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 1ux0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNRQELITEA LKARDMAYAP YSKFQVGAAL LTKDGKVYRG CNIENAAYSM DATA SEQUENCE CNCAEQTALF KAVSEGDTEF QMLAVAADTP GPVSPCGACR QVISELCTKD DATA SEQUENCE VIVVLTNLQG QIKEMTVEEL LPGAFSSEDL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 N N 1.253 119.957 118.700 0.006 0.000 2.322 2 N HA 0.376 5.116 4.740 0.000 0.000 0.270 2 N C 0.889 176.403 175.510 0.007 0.000 1.286 2 N CA 0.105 53.159 53.050 0.007 0.000 0.948 2 N CB 0.312 38.801 38.487 0.005 0.000 1.164 2 N HN 0.638 nan 8.380 nan 0.000 0.551 3 R N -1.676 118.828 120.500 0.006 0.000 2.115 3 R HA -0.126 4.214 4.340 0.000 0.000 0.230 3 R C 1.633 177.934 176.300 0.001 0.000 1.111 3 R CA 0.878 56.981 56.100 0.005 0.000 0.976 3 R CB -0.436 29.867 30.300 0.005 0.000 0.870 3 R HN 0.664 nan 8.270 nan 0.000 0.445 4 Q N 1.430 121.230 119.800 0.000 0.000 2.170 4 Q HA -0.165 4.175 4.340 0.000 0.000 0.203 4 Q C 1.401 177.398 176.000 -0.004 0.000 0.976 4 Q CA 1.904 57.705 55.803 -0.002 0.000 0.858 4 Q CB 0.078 28.814 28.738 -0.002 0.000 0.907 4 Q HN 0.650 nan 8.270 nan 0.000 0.433 5 E N -0.004 120.194 120.200 -0.003 0.000 2.107 5 E HA -0.138 4.212 4.350 0.000 0.000 0.191 5 E C 1.974 178.570 176.600 -0.006 0.000 0.982 5 E CA 0.581 56.978 56.400 -0.005 0.000 0.809 5 E CB -0.001 29.697 29.700 -0.003 0.000 0.756 5 E HN 0.150 nan 8.360 nan 0.000 0.459 6 L N 1.058 122.280 121.223 -0.003 0.000 2.141 6 L HA -0.080 4.260 4.340 0.000 0.000 0.209 6 L C 1.917 178.782 176.870 -0.008 0.000 1.094 6 L CA 1.268 56.106 54.840 -0.003 0.000 0.763 6 L CB -0.073 41.988 42.059 0.003 0.000 0.908 6 L HN 0.108 nan 8.230 nan 0.000 0.437 7 I N -0.771 119.794 120.570 -0.009 0.000 2.252 7 I HA -0.289 3.881 4.170 0.000 0.000 0.245 7 I C 2.363 178.470 176.117 -0.016 0.000 1.102 7 I CA 1.636 62.928 61.300 -0.013 0.000 1.385 7 I CB -0.677 37.316 38.000 -0.011 0.000 1.064 7 I HN 0.444 nan 8.210 nan 0.000 0.414 8 T N -1.924 112.621 114.554 -0.014 0.000 2.833 8 T HA -0.146 4.204 4.350 0.000 0.000 0.269 8 T C 1.732 176.421 174.700 -0.018 0.000 1.054 8 T CA 0.916 63.006 62.100 -0.016 0.000 1.135 8 T CB -0.249 68.611 68.868 -0.014 0.000 0.869 8 T HN 0.230 nan 8.240 nan 0.000 0.466 9 E N 1.753 121.943 120.200 -0.017 0.000 2.051 9 E HA -0.007 4.344 4.350 0.000 0.000 0.192 9 E C 2.669 179.256 176.600 -0.021 0.000 0.991 9 E CA 1.403 57.792 56.400 -0.018 0.000 0.799 9 E CB -0.741 28.950 29.700 -0.016 0.000 0.748 9 E HN 0.695 nan 8.360 nan 0.000 0.449 10 A N 1.157 123.963 122.820 -0.023 0.000 1.933 10 A HA -0.125 4.195 4.320 0.000 0.000 0.218 10 A C 2.388 179.950 177.584 -0.037 0.000 1.175 10 A CA 0.982 53.001 52.037 -0.031 0.000 0.628 10 A CB -0.668 18.312 19.000 -0.032 0.000 0.814 10 A HN 0.175 nan 8.150 nan 0.000 0.444 11 L N -0.835 120.367 121.223 -0.034 0.000 2.083 11 L HA -0.202 4.138 4.340 0.000 0.000 0.209 11 L C 2.544 179.392 176.870 -0.037 0.000 1.083 11 L CA 1.647 56.464 54.840 -0.039 0.000 0.752 11 L CB -0.389 41.651 42.059 -0.032 0.000 0.899 11 L HN 0.383 nan 8.230 nan 0.000 0.433 12 K N -0.051 120.332 120.400 -0.029 0.000 2.076 12 K HA -0.034 4.286 4.320 0.000 0.000 0.204 12 K C 2.277 178.861 176.600 -0.025 0.000 1.051 12 K CA 1.089 57.361 56.287 -0.025 0.000 0.949 12 K CB -0.212 32.276 32.500 -0.021 0.000 0.726 12 K HN 0.219 nan 8.250 nan 0.000 0.443 13 A N 1.999 124.803 122.820 -0.025 0.000 1.940 13 A HA -0.219 4.101 4.320 0.000 0.000 0.219 13 A C 2.119 179.685 177.584 -0.030 0.000 1.176 13 A CA 1.592 53.616 52.037 -0.022 0.000 0.631 13 A CB -0.547 18.440 19.000 -0.021 0.000 0.814 13 A HN 0.258 nan 8.150 nan 0.000 0.446 14 R N -0.205 120.267 120.500 -0.047 0.000 2.127 14 R HA -0.180 4.161 4.340 0.000 0.000 0.238 14 R C 0.882 177.147 176.300 -0.058 0.000 1.134 14 R CA 1.816 57.875 56.100 -0.069 0.000 0.975 14 R CB -0.348 29.896 30.300 -0.093 0.000 0.865 14 R HN 0.438 nan 8.270 nan 0.000 0.447 15 D N -0.066 120.309 120.400 -0.041 0.000 2.350 15 D HA -0.114 4.526 4.640 0.000 0.000 0.216 15 D C 1.337 177.629 176.300 -0.014 0.000 0.968 15 D CA 0.765 54.747 54.000 -0.031 0.000 0.894 15 D CB 0.133 40.918 40.800 -0.025 0.000 0.909 15 D HN 0.301 nan 8.370 nan 0.000 0.520 16 M N 0.270 119.866 119.600 -0.007 0.000 2.556 16 M HA 0.184 4.664 4.480 0.000 0.000 0.245 16 M C 0.839 177.161 176.300 0.035 0.000 1.128 16 M CA -0.215 55.093 55.300 0.013 0.000 1.069 16 M CB -0.713 31.894 32.600 0.013 0.000 1.469 16 M HN -0.205 nan 8.290 nan 0.000 0.494 17 A N 0.807 123.638 122.820 0.017 0.000 2.561 17 A HA 0.045 4.365 4.320 0.000 0.000 0.234 17 A C -0.615 177.025 177.584 0.094 0.000 1.055 17 A CA 0.232 52.289 52.037 0.035 0.000 0.756 17 A CB -0.351 18.631 19.000 -0.029 0.000 0.986 17 A HN 0.445 nan 8.150 nan 0.000 0.505 18 Y N 2.178 122.476 120.300 -0.004 0.000 2.721 18 Y HA 0.500 5.050 4.550 0.000 0.000 0.328 18 Y C 0.244 176.156 175.900 0.021 0.000 1.003 18 Y CA -0.716 57.388 58.100 0.005 0.000 1.275 18 Y CB 0.483 38.959 38.460 0.026 0.000 1.097 18 Y HN 0.740 nan 8.280 nan 0.000 0.514 19 A N 8.239 130.867 122.820 -0.320 0.000 3.355 19 A HA 0.389 4.709 4.320 0.000 0.000 0.290 19 A C -2.280 175.099 177.584 -0.342 0.000 0.973 19 A CA -0.992 50.873 52.037 -0.286 0.000 0.933 19 A CB 0.187 19.125 19.000 -0.104 0.000 1.138 19 A HN 0.542 nan 8.150 nan 0.000 0.490 20 P HA -0.119 nan 4.420 nan 0.000 0.229 20 P C 0.583 177.540 177.300 -0.572 0.000 1.160 20 P CA 1.162 63.912 63.100 -0.583 0.000 0.777 20 P CB 0.030 31.289 31.700 -0.735 0.000 0.814 21 Y N 1.137 121.332 120.300 -0.175 0.000 2.262 21 Y HA -0.052 4.498 4.550 0.000 0.000 0.295 21 Y C 2.965 178.802 175.900 -0.105 0.000 1.121 21 Y CA 1.571 59.610 58.100 -0.102 0.000 1.144 21 Y CB -0.916 37.456 38.460 -0.146 0.000 1.043 21 Y HN 0.033 nan 8.280 nan 0.000 0.528 22 S N -0.848 114.847 115.700 -0.008 0.000 2.478 22 S HA 0.052 4.522 4.470 0.000 0.000 0.222 22 S C 0.839 175.463 174.600 0.040 0.000 1.008 22 S CA 0.413 58.610 58.200 -0.005 0.000 0.928 22 S CB -0.093 63.100 63.200 -0.012 0.000 0.781 22 S HN 0.242 nan 8.310 nan 0.000 0.518 23 K N -0.283 120.118 120.400 0.001 0.000 3.209 23 K HA -0.149 4.171 4.320 0.000 0.000 0.289 23 K C -0.688 175.961 176.600 0.082 0.000 1.191 23 K CA 0.937 57.225 56.287 0.003 0.000 0.851 23 K CB -2.550 29.953 32.500 0.005 0.000 1.242 23 K HN 0.597 nan 8.250 nan 0.000 0.480 24 F N 2.069 121.976 119.950 -0.072 0.000 2.311 24 F HA 0.297 4.824 4.527 0.000 0.000 0.371 24 F C 0.040 175.807 175.800 -0.054 0.000 1.083 24 F CA -0.569 57.397 58.000 -0.056 0.000 1.113 24 F CB 0.642 39.609 39.000 -0.055 0.000 1.349 24 F HN -0.023 nan 8.300 nan 0.000 0.470 25 Q N 4.359 123.920 119.800 -0.398 0.000 2.261 25 Q HA 0.614 4.954 4.340 0.000 0.000 0.252 25 Q C -1.029 174.666 176.000 -0.508 0.000 0.915 25 Q CA -0.754 54.846 55.803 -0.338 0.000 0.915 25 Q CB 2.447 31.063 28.738 -0.203 0.000 1.204 25 Q HN 0.440 nan 8.270 nan 0.000 0.421 26 V N 0.942 120.666 119.914 -0.316 0.000 2.823 26 V HA 0.805 4.925 4.120 0.000 0.000 0.312 26 V C 0.062 176.074 176.094 -0.137 0.000 1.072 26 V CA -0.812 61.334 62.300 -0.257 0.000 0.937 26 V CB 2.137 33.865 31.823 -0.158 0.000 1.013 26 V HN 0.885 nan 8.190 nan 0.000 0.430 27 G N 1.472 110.204 108.800 -0.114 0.000 2.524 27 G HA2 0.860 4.820 3.960 0.000 0.000 0.310 27 G HA3 0.860 4.820 3.960 0.000 0.000 0.310 27 G C -1.116 173.748 174.900 -0.061 0.000 1.279 27 G CA -0.282 44.773 45.100 -0.075 0.000 0.974 27 G HN 1.198 nan 8.290 nan 0.000 0.484 28 A N -0.253 122.537 122.820 -0.050 0.000 2.515 28 A HA 0.963 5.283 4.320 0.000 0.000 0.298 28 A C -0.582 176.981 177.584 -0.037 0.000 1.059 28 A CA -0.188 51.819 52.037 -0.051 0.000 0.698 28 A CB 1.867 20.825 19.000 -0.070 0.000 1.289 28 A HN 2.212 nan 8.150 nan 0.000 0.404 29 A N 1.095 123.895 122.820 -0.033 0.000 2.375 29 A HA 0.642 4.962 4.320 0.000 0.000 0.295 29 A C -1.413 176.161 177.584 -0.016 0.000 1.066 29 A CA -0.356 51.673 52.037 -0.014 0.000 0.722 29 A CB 0.946 19.939 19.000 -0.011 0.000 1.206 29 A HN 1.687 nan 8.150 nan 0.000 0.435 30 L N 3.104 124.330 121.223 0.005 0.000 2.296 30 L HA 0.741 5.081 4.340 0.000 0.000 0.286 30 L C -1.082 175.846 176.870 0.096 0.000 1.023 30 L CA -0.666 54.164 54.840 -0.017 0.000 0.812 30 L CB 1.337 43.311 42.059 -0.142 0.000 1.223 30 L HN 0.648 nan 8.230 nan 0.000 0.421 31 L N 5.285 126.568 121.223 0.100 0.000 2.296 31 L HA 0.623 4.963 4.340 0.000 0.000 0.286 31 L C 0.339 177.360 176.870 0.251 0.000 1.023 31 L CA 0.132 55.059 54.840 0.147 0.000 0.812 31 L CB 1.461 43.573 42.059 0.088 0.000 1.223 31 L HN 0.868 nan 8.230 nan 0.000 0.421 32 T N 0.967 115.692 114.554 0.285 0.000 2.847 32 T HA 0.328 4.678 4.350 0.000 0.000 0.279 32 T C 1.110 175.895 174.700 0.141 0.000 0.984 32 T CA -0.618 61.656 62.100 0.291 0.000 0.988 32 T CB 0.848 69.885 68.868 0.281 0.000 1.040 32 T HN 0.551 nan 8.240 nan 0.000 0.528 33 K N 0.634 121.077 120.400 0.072 0.000 2.063 33 K HA -0.091 4.229 4.320 0.000 0.000 0.208 33 K C 1.561 178.182 176.600 0.035 0.000 1.048 33 K CA 1.385 57.693 56.287 0.036 0.000 0.928 33 K CB -0.527 31.969 32.500 -0.006 0.000 0.713 33 K HN 0.647 nan 8.250 nan 0.000 0.442 34 D N -0.288 120.135 120.400 0.039 0.000 2.378 34 D HA -0.019 4.621 4.640 0.000 0.000 0.227 34 D C 1.011 177.332 176.300 0.036 0.000 1.012 34 D CA 1.002 55.021 54.000 0.033 0.000 0.905 34 D CB 0.255 41.075 40.800 0.034 0.000 0.895 34 D HN 0.446 nan 8.370 nan 0.000 0.532 35 G N 1.491 110.322 108.800 0.051 0.000 2.157 35 G HA2 -0.281 3.680 3.960 0.000 0.000 0.239 35 G HA3 -0.281 3.680 3.960 0.000 0.000 0.239 35 G C 0.367 175.285 174.900 0.030 0.000 0.982 35 G CA 0.056 45.179 45.100 0.039 0.000 0.650 35 G HN 0.368 nan 8.290 nan 0.000 0.527 36 K N 0.417 120.844 120.400 0.045 0.000 2.185 36 K HA 0.597 4.917 4.320 0.000 0.000 0.271 36 K C -0.061 176.527 176.600 -0.020 0.000 1.013 36 K CA -0.499 55.776 56.287 -0.020 0.000 0.943 36 K CB 1.072 33.551 32.500 -0.034 0.000 0.998 36 K HN 0.024 nan 8.250 nan 0.000 0.468 37 V N 4.852 124.686 119.914 -0.133 0.000 2.417 37 V HA 0.282 4.402 4.120 0.000 0.000 0.291 37 V C -1.216 174.740 176.094 -0.230 0.000 1.024 37 V CA -0.735 61.513 62.300 -0.087 0.000 0.861 37 V CB 0.940 32.732 31.823 -0.052 0.000 0.985 37 V HN 0.644 nan 8.190 nan 0.000 0.436 38 Y N 3.956 124.259 120.300 0.006 0.000 2.335 38 Y HA 0.584 5.134 4.550 0.000 0.000 0.338 38 Y C 0.696 176.578 175.900 -0.029 0.000 0.977 38 Y CA -0.585 57.512 58.100 -0.005 0.000 1.114 38 Y CB 1.444 39.900 38.460 -0.006 0.000 1.182 38 Y HN 0.482 nan 8.280 nan 0.000 0.463 39 R N 1.608 122.164 120.500 0.093 0.000 2.457 39 R HA 0.753 5.093 4.340 0.000 0.000 0.284 39 R C -0.061 176.264 176.300 0.042 0.000 1.024 39 R CA -0.732 55.393 56.100 0.041 0.000 1.025 39 R CB 1.319 31.627 30.300 0.013 0.000 1.063 39 R HN 0.880 nan 8.270 nan 0.000 0.493 40 G N 0.212 109.015 108.800 0.005 0.000 2.660 40 G HA2 0.590 4.550 3.960 0.000 0.000 0.294 40 G HA3 0.590 4.550 3.960 0.000 0.000 0.294 40 G C -1.172 173.717 174.900 -0.019 0.000 1.369 40 G CA -0.551 44.543 45.100 -0.010 0.000 0.912 40 G HN 0.841 nan 8.290 nan 0.000 0.479 41 C N 0.329 119.623 119.300 -0.010 0.000 3.239 41 C HA 0.778 5.238 4.460 0.000 0.000 0.317 41 C C -0.438 174.557 174.990 0.007 0.000 1.310 41 C CA -1.506 57.506 59.018 -0.011 0.000 1.371 41 C CB 1.331 29.072 27.740 0.002 0.000 1.714 41 C HN 0.951 nan 8.230 nan 0.000 0.473 42 N N 0.957 119.659 118.700 0.002 0.000 2.525 42 N HA 0.517 5.257 4.740 0.000 0.000 0.271 42 N C -1.011 174.546 175.510 0.078 0.000 1.194 42 N CA -0.159 52.909 53.050 0.029 0.000 0.964 42 N CB 0.737 39.238 38.487 0.023 0.000 1.126 42 N HN 0.871 nan 8.380 nan 0.000 0.452 43 I N 0.518 121.158 120.570 0.116 0.000 2.468 43 I HA 0.194 4.364 4.170 0.000 0.000 0.284 43 I C 0.197 176.445 176.117 0.218 0.000 1.038 43 I CA -0.580 60.856 61.300 0.226 0.000 1.083 43 I CB 1.539 39.666 38.000 0.212 0.000 1.223 43 I HN 0.437 nan 8.210 nan 0.000 0.443 44 E N 4.742 125.069 120.200 0.211 0.000 2.359 44 E HA 0.414 4.764 4.350 0.000 0.000 0.255 44 E C -0.539 176.232 176.600 0.285 0.000 1.191 44 E CA -0.813 55.680 56.400 0.156 0.000 0.952 44 E CB 1.293 31.059 29.700 0.110 0.000 1.152 44 E HN 0.435 nan 8.360 nan 0.000 0.496 45 N N -1.124 117.628 118.700 0.086 0.000 2.405 45 N HA 0.157 4.897 4.740 0.000 0.000 0.274 45 N C -0.292 174.953 175.510 -0.442 0.000 1.170 45 N CA 0.018 53.083 53.050 0.026 0.000 0.848 45 N CB 1.830 40.353 38.487 0.061 0.000 1.629 45 N HN 0.447 nan 8.380 nan 0.000 0.481 46 A N 1.950 124.534 122.820 -0.394 0.000 1.986 46 A HA 0.033 4.353 4.320 0.000 0.000 0.220 46 A C 0.987 178.438 177.584 -0.222 0.000 1.171 46 A CA 1.839 53.593 52.037 -0.471 0.000 0.640 46 A CB -0.485 18.477 19.000 -0.062 0.000 0.811 46 A HN 0.675 nan 8.150 nan 0.000 0.451 47 A N -0.847 121.915 122.820 -0.096 0.000 2.650 47 A HA 0.540 4.861 4.320 0.000 0.000 0.320 47 A C 0.569 178.194 177.584 0.069 0.000 1.466 47 A CA -0.621 51.392 52.037 -0.040 0.000 1.099 47 A CB -0.620 18.367 19.000 -0.022 0.000 1.136 47 A HN 0.520 nan 8.150 nan 0.000 0.532 48 Y N 1.786 121.988 120.300 -0.163 0.000 2.173 48 Y HA -0.376 4.174 4.550 0.000 0.000 0.282 48 Y C 2.847 178.710 175.900 -0.062 0.000 1.192 48 Y CA 1.395 59.422 58.100 -0.122 0.000 1.176 48 Y CB -0.110 38.294 38.460 -0.093 0.000 0.969 48 Y HN 0.823 nan 8.280 nan 0.000 0.519 49 S N -0.466 115.303 115.700 0.116 0.000 2.469 49 S HA -0.204 4.266 4.470 0.000 0.000 0.238 49 S C 1.473 176.104 174.600 0.052 0.000 0.998 49 S CA 1.196 59.435 58.200 0.065 0.000 0.957 49 S CB -0.313 62.910 63.200 0.039 0.000 0.764 49 S HN 0.342 nan 8.310 nan 0.000 0.514 50 M N 1.289 120.920 119.600 0.052 0.000 2.561 50 M HA 0.344 4.824 4.480 0.000 0.000 0.238 50 M C 0.159 176.496 176.300 0.062 0.000 1.131 50 M CA -0.907 54.424 55.300 0.052 0.000 1.046 50 M CB -0.691 31.938 32.600 0.048 0.000 1.532 50 M HN 0.297 nan 8.290 nan 0.000 0.497 51 C N 1.669 120.997 119.300 0.046 0.000 2.642 51 C HA 0.147 4.607 4.460 0.000 0.000 0.420 51 C C 0.866 175.893 174.990 0.062 0.000 1.349 51 C CA -0.689 58.356 59.018 0.044 0.000 1.821 51 C CB -1.270 26.462 27.740 -0.012 0.000 2.637 51 C HN 0.445 nan 8.230 nan 0.000 0.605 52 N N 0.972 119.720 118.700 0.081 0.000 2.342 52 N HA 0.491 5.231 4.740 0.000 0.000 0.293 52 N C -0.726 174.812 175.510 0.047 0.000 1.026 52 N CA -0.381 52.719 53.050 0.083 0.000 0.857 52 N CB 0.737 39.300 38.487 0.126 0.000 1.256 52 N HN 0.739 nan 8.380 nan 0.000 0.484 53 C N 1.890 121.196 119.300 0.010 0.000 2.520 53 C HA 0.524 4.985 4.460 0.000 0.000 0.376 53 C C 2.184 177.142 174.990 -0.054 0.000 1.268 53 C CA -0.409 58.601 59.018 -0.013 0.000 2.414 53 C CB 0.311 28.038 27.740 -0.021 0.000 2.521 53 C HN 0.923 nan 8.230 nan 0.000 0.618 54 A N 1.231 124.024 122.820 -0.045 0.000 1.892 54 A HA -0.184 4.136 4.320 0.000 0.000 0.218 54 A C 1.888 179.405 177.584 -0.112 0.000 1.188 54 A CA 2.145 54.144 52.037 -0.063 0.000 0.631 54 A CB -0.614 18.352 19.000 -0.056 0.000 0.822 54 A HN 0.943 nan 8.150 nan 0.000 0.447 55 E N 0.076 120.201 120.200 -0.125 0.000 2.058 55 E HA -0.232 4.118 4.350 0.000 0.000 0.194 55 E C 2.219 178.639 176.600 -0.299 0.000 0.997 55 E CA 1.781 58.076 56.400 -0.174 0.000 0.801 55 E CB -0.322 29.294 29.700 -0.141 0.000 0.746 55 E HN 0.778 nan 8.360 nan 0.000 0.450 56 Q N -0.154 119.419 119.800 -0.378 0.000 2.119 56 Q HA -0.092 4.248 4.340 0.000 0.000 0.201 56 Q C 2.174 177.653 176.000 -0.867 0.000 0.972 56 Q CA 1.574 56.890 55.803 -0.811 0.000 0.847 56 Q CB -0.130 28.172 28.738 -0.726 0.000 0.903 56 Q HN 0.273 nan 8.270 nan 0.000 0.433 57 T N 1.078 115.422 114.554 -0.351 0.000 2.708 57 T HA -0.182 4.168 4.350 0.000 0.000 0.266 57 T C 1.936 176.573 174.700 -0.106 0.000 1.037 57 T CA 1.352 63.380 62.100 -0.120 0.000 1.146 57 T CB -0.292 68.562 68.868 -0.024 0.000 0.865 57 T HN 0.409 nan 8.240 nan 0.000 0.435 58 A N 1.013 123.746 122.820 -0.145 0.000 1.877 58 A HA 0.025 4.345 4.320 0.000 0.000 0.216 58 A C 2.321 179.785 177.584 -0.200 0.000 1.186 58 A CA 1.212 53.185 52.037 -0.105 0.000 0.620 58 A CB -0.852 18.085 19.000 -0.104 0.000 0.822 58 A HN 0.466 nan 8.150 nan 0.000 0.443 59 L N -1.665 119.368 121.223 -0.318 0.000 2.093 59 L HA -0.137 4.203 4.340 0.000 0.000 0.208 59 L C 2.531 179.356 176.870 -0.076 0.000 1.085 59 L CA 1.214 55.855 54.840 -0.332 0.000 0.755 59 L CB -0.489 41.348 42.059 -0.370 0.000 0.904 59 L HN 0.484 nan 8.230 nan 0.000 0.435 60 F N 0.144 120.035 119.950 -0.099 0.000 2.186 60 F HA -0.215 4.312 4.527 0.000 0.000 0.299 60 F C 2.540 178.292 175.800 -0.080 0.000 1.090 60 F CA 0.644 58.606 58.000 -0.062 0.000 1.307 60 F CB -0.136 38.846 39.000 -0.030 0.000 1.019 60 F HN -0.005 nan 8.300 nan 0.000 0.489 61 K N 0.679 121.134 120.400 0.091 0.000 2.026 61 K HA -0.155 4.165 4.320 0.000 0.000 0.208 61 K C 2.317 178.790 176.600 -0.211 0.000 1.048 61 K CA 1.210 57.507 56.287 0.018 0.000 0.929 61 K CB -0.476 32.082 32.500 0.097 0.000 0.713 61 K HN 0.170 nan 8.250 nan 0.000 0.439 62 A N 1.205 123.689 122.820 -0.560 0.000 1.851 62 A HA -0.163 4.157 4.320 0.000 0.000 0.216 62 A C 2.432 179.863 177.584 -0.255 0.000 1.195 62 A CA 1.832 53.299 52.037 -0.950 0.000 0.622 62 A CB -0.986 17.582 19.000 -0.720 0.000 0.831 62 A HN 0.080 nan 8.150 nan 0.000 0.444 63 V N 1.245 121.142 119.914 -0.027 0.000 2.380 63 V HA -0.277 3.843 4.120 0.000 0.000 0.251 63 V C 2.930 179.039 176.094 0.024 0.000 1.063 63 V CA 2.477 64.817 62.300 0.066 0.000 1.055 63 V CB -1.113 30.789 31.823 0.132 0.000 0.657 63 V HN 0.837 nan 8.190 nan 0.000 0.455 64 S N -0.421 115.287 115.700 0.013 0.000 2.474 64 S HA -0.134 4.336 4.470 0.000 0.000 0.235 64 S C 1.586 176.202 174.600 0.026 0.000 0.997 64 S CA 1.040 59.251 58.200 0.017 0.000 0.949 64 S CB -0.262 62.953 63.200 0.024 0.000 0.766 64 S HN 0.642 nan 8.310 nan 0.000 0.517 65 E N 0.727 120.941 120.200 0.023 0.000 2.474 65 E HA 0.240 4.590 4.350 0.000 0.000 0.194 65 E C 1.461 178.098 176.600 0.062 0.000 1.041 65 E CA 0.617 57.060 56.400 0.071 0.000 0.874 65 E CB 0.128 29.926 29.700 0.164 0.000 0.914 65 E HN 0.704 nan 8.360 nan 0.000 0.498 66 G N 1.613 110.433 108.800 0.033 0.000 2.179 66 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 66 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 66 G C -0.251 174.656 174.900 0.012 0.000 0.990 66 G CA -0.104 45.010 45.100 0.024 0.000 0.646 66 G HN 0.153 nan 8.290 nan 0.000 0.517 67 D N 0.969 121.384 120.400 0.025 0.000 2.295 67 D HA 0.551 5.191 4.640 0.000 0.000 0.248 67 D C 1.401 177.640 176.300 -0.102 0.000 1.154 67 D CA 0.855 54.858 54.000 0.005 0.000 0.857 67 D CB 1.342 42.232 40.800 0.150 0.000 1.117 67 D HN 0.364 nan 8.370 nan 0.000 0.468 68 T N -1.366 112.981 114.554 -0.344 0.000 3.087 68 T HA 0.112 4.463 4.350 0.000 0.000 0.283 68 T C 0.182 174.279 174.700 -1.006 0.000 0.956 68 T CA -0.464 61.295 62.100 -0.570 0.000 0.894 68 T CB 0.490 69.231 68.868 -0.212 0.000 1.160 68 T HN 0.085 nan 8.240 nan 0.000 0.532 69 E N 1.673 121.325 120.200 -0.914 0.000 2.092 69 E HA 0.530 4.880 4.350 0.000 0.000 0.271 69 E C -1.236 174.977 176.600 -0.645 0.000 0.919 69 E CA -0.453 55.569 56.400 -0.629 0.000 0.760 69 E CB 1.112 30.651 29.700 -0.270 0.000 1.106 69 E HN 0.486 nan 8.360 nan 0.000 0.408 70 F N 0.635 120.598 119.950 0.021 0.000 2.556 70 F HA 0.267 4.794 4.527 0.000 0.000 0.327 70 F C 1.642 177.455 175.800 0.022 0.000 1.059 70 F CA -0.702 57.315 58.000 0.028 0.000 0.953 70 F CB 1.464 40.476 39.000 0.021 0.000 1.227 70 F HN 0.244 nan 8.300 nan 0.000 0.478 71 Q N 0.729 120.664 119.800 0.225 0.000 2.342 71 Q HA 0.392 4.732 4.340 0.000 0.000 0.261 71 Q C -0.169 175.892 176.000 0.101 0.000 0.841 71 Q CA -0.014 55.863 55.803 0.124 0.000 0.969 71 Q CB 2.072 30.861 28.738 0.085 0.000 1.136 71 Q HN 0.727 nan 8.270 nan 0.000 0.528 72 M N 1.141 120.804 119.600 0.104 0.000 2.471 72 M HA 0.482 4.962 4.480 0.000 0.000 0.284 72 M C -2.472 173.843 176.300 0.026 0.000 1.203 72 M CA -1.101 54.233 55.300 0.055 0.000 0.915 72 M CB 2.861 35.486 32.600 0.041 0.000 1.734 72 M HN 0.180 nan 8.290 nan 0.000 0.485 73 L N 3.511 124.732 121.223 -0.003 0.000 2.409 73 L HA 0.948 5.288 4.340 0.000 0.000 0.272 73 L C -1.565 175.289 176.870 -0.027 0.000 0.980 73 L CA -0.015 54.803 54.840 -0.038 0.000 0.826 73 L CB 1.833 43.848 42.059 -0.073 0.000 1.268 73 L HN 0.758 nan 8.230 nan 0.000 0.407 74 A N 4.698 127.501 122.820 -0.028 0.000 2.337 74 A HA 0.895 5.215 4.320 0.000 0.000 0.329 74 A C -1.343 176.221 177.584 -0.033 0.000 1.146 74 A CA -0.523 51.500 52.037 -0.023 0.000 0.800 74 A CB 1.560 20.550 19.000 -0.016 0.000 1.220 74 A HN 0.599 nan 8.150 nan 0.000 0.472 75 V N 0.572 120.469 119.914 -0.029 0.000 2.760 75 V HA 0.829 4.949 4.120 0.000 0.000 0.309 75 V C 0.029 176.105 176.094 -0.030 0.000 1.077 75 V CA -0.221 62.059 62.300 -0.033 0.000 0.910 75 V CB 1.532 33.338 31.823 -0.029 0.000 1.008 75 V HN 1.488 nan 8.190 nan 0.000 0.424 76 A N 2.958 125.751 122.820 -0.046 0.000 2.486 76 A HA 1.065 5.385 4.320 0.000 0.000 0.300 76 A C -0.557 176.967 177.584 -0.099 0.000 1.048 76 A CA -0.030 51.974 52.037 -0.054 0.000 0.696 76 A CB 2.038 21.007 19.000 -0.051 0.000 1.278 76 A HN 1.954 nan 8.150 nan 0.000 0.405 77 A N 0.687 123.448 122.820 -0.099 0.000 2.610 77 A HA 0.669 4.989 4.320 0.000 0.000 0.291 77 A C -1.298 176.220 177.584 -0.110 0.000 1.086 77 A CA -0.395 51.515 52.037 -0.212 0.000 0.677 77 A CB 1.201 20.037 19.000 -0.272 0.000 1.278 77 A HN 0.737 nan 8.150 nan 0.000 0.414 78 D N 1.836 122.149 120.400 -0.146 0.000 2.801 78 D HA 0.348 4.988 4.640 0.000 0.000 0.232 78 D C 0.490 176.867 176.300 0.127 0.000 1.128 78 D CA 0.643 54.638 54.000 -0.010 0.000 1.003 78 D CB -0.378 40.406 40.800 -0.027 0.000 1.110 78 D HN 0.631 nan 8.370 nan 0.000 0.477 79 T N -1.490 113.146 114.554 0.136 0.000 2.952 79 T HA 0.435 4.785 4.350 0.000 0.000 0.286 79 T C -1.608 173.137 174.700 0.075 0.000 1.024 79 T CA -1.761 60.431 62.100 0.153 0.000 1.029 79 T CB 1.647 70.619 68.868 0.172 0.000 1.094 79 T HN -0.200 nan 8.240 nan 0.000 0.515 80 P HA 0.061 nan 4.420 nan 0.000 0.215 80 P C 0.851 178.166 177.300 0.026 0.000 1.157 80 P CA 1.275 64.394 63.100 0.032 0.000 0.874 80 P CB -0.235 31.477 31.700 0.021 0.000 0.790 81 G N -2.074 106.743 108.800 0.028 0.000 3.075 81 G HA2 0.504 4.464 3.960 0.000 0.000 0.253 81 G HA3 0.504 4.464 3.960 0.000 0.000 0.253 81 G C -2.936 171.980 174.900 0.027 0.000 1.353 81 G CA -1.661 43.452 45.100 0.022 0.000 1.051 81 G HN -0.172 nan 8.290 nan 0.000 0.553 82 P HA 0.133 nan 4.420 nan 0.000 0.265 82 P C 0.257 177.577 177.300 0.033 0.000 1.193 82 P CA -0.225 62.887 63.100 0.021 0.000 0.765 82 P CB 0.972 32.680 31.700 0.013 0.000 0.823 83 V N 3.641 123.580 119.914 0.041 0.000 2.673 83 V HA 0.041 4.161 4.120 0.000 0.000 0.303 83 V C 0.349 176.472 176.094 0.047 0.000 1.046 83 V CA 0.675 63.016 62.300 0.068 0.000 1.126 83 V CB 0.565 32.435 31.823 0.077 0.000 0.934 83 V HN 0.561 nan 8.190 nan 0.000 0.487 84 S N 7.777 123.507 115.700 0.050 0.000 2.422 84 S HA 0.579 5.049 4.470 0.000 0.000 0.308 84 S C -2.330 172.287 174.600 0.028 0.000 1.097 84 S CA -1.332 56.885 58.200 0.028 0.000 1.099 84 S CB 1.038 64.247 63.200 0.016 0.000 0.976 84 S HN 0.803 nan 8.310 nan 0.000 0.471 85 P HA 0.123 nan 4.420 nan 0.000 0.265 85 P C 0.037 177.342 177.300 0.007 0.000 1.193 85 P CA -0.449 62.657 63.100 0.010 0.000 0.765 85 P CB 0.018 31.715 31.700 -0.004 0.000 0.823 86 C N 1.309 120.614 119.300 0.007 0.000 2.705 86 C HA 0.421 4.882 4.460 0.000 0.000 0.382 86 C C 2.247 177.238 174.990 0.001 0.000 1.322 86 C CA 0.372 59.391 59.018 0.001 0.000 2.290 86 C CB -0.290 27.451 27.740 0.001 0.000 2.650 86 C HN 0.785 nan 8.230 nan 0.000 0.695 87 G N 1.106 109.907 108.800 0.001 0.000 2.469 87 G HA2 -0.070 3.890 3.960 0.000 0.000 0.219 87 G HA3 -0.070 3.890 3.960 0.000 0.000 0.219 87 G C 1.714 176.620 174.900 0.010 0.000 1.150 87 G CA 1.403 46.506 45.100 0.005 0.000 0.763 87 G HN 1.437 nan 8.290 nan 0.000 0.561 88 A N -0.229 122.597 122.820 0.010 0.000 1.908 88 A HA -0.102 4.218 4.320 0.000 0.000 0.218 88 A C 2.604 180.197 177.584 0.015 0.000 1.181 88 A CA 1.834 53.882 52.037 0.019 0.000 0.627 88 A CB -1.063 17.951 19.000 0.023 0.000 0.818 88 A HN 0.429 nan 8.150 nan 0.000 0.445 89 C N -0.939 118.359 119.300 -0.004 0.000 2.429 89 C HA -0.069 4.392 4.460 0.000 0.000 0.277 89 C C 2.909 177.886 174.990 -0.021 0.000 1.262 89 C CA 1.066 60.066 59.018 -0.030 0.000 1.733 89 C CB -1.264 26.452 27.740 -0.040 0.000 2.010 89 C HN 0.605 nan 8.230 nan 0.000 0.483 90 R N 0.192 120.689 120.500 -0.004 0.000 2.096 90 R HA -0.183 4.157 4.340 0.000 0.000 0.235 90 R C 2.181 178.493 176.300 0.021 0.000 1.127 90 R CA 1.537 57.639 56.100 0.005 0.000 0.968 90 R CB -0.434 29.873 30.300 0.011 0.000 0.861 90 R HN 0.499 nan 8.270 nan 0.000 0.440 91 Q N 0.910 120.729 119.800 0.032 0.000 2.084 91 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 91 Q C 2.000 178.038 176.000 0.062 0.000 0.978 91 Q CA 1.546 57.384 55.803 0.058 0.000 0.844 91 Q CB -0.113 28.663 28.738 0.065 0.000 0.898 91 Q HN 0.121 nan 8.270 nan 0.000 0.426 92 V N 0.350 120.293 119.914 0.048 0.000 2.358 92 V HA -0.235 3.885 4.120 0.000 0.000 0.246 92 V C 2.246 178.357 176.094 0.029 0.000 1.047 92 V CA 1.747 64.081 62.300 0.057 0.000 1.035 92 V CB -0.523 31.314 31.823 0.024 0.000 0.658 92 V HN 0.390 nan 8.190 nan 0.000 0.452 93 I N 1.133 121.697 120.570 -0.009 0.000 2.163 93 I HA -0.268 3.902 4.170 0.000 0.000 0.243 93 I C 2.685 178.819 176.117 0.027 0.000 1.085 93 I CA 1.979 63.269 61.300 -0.016 0.000 1.347 93 I CB -0.565 37.416 38.000 -0.031 0.000 1.044 93 I HN 0.500 nan 8.210 nan 0.000 0.408 94 S N 0.056 115.778 115.700 0.036 0.000 2.442 94 S HA -0.241 4.229 4.470 0.000 0.000 0.236 94 S C 1.781 176.415 174.600 0.056 0.000 1.007 94 S CA 1.615 59.843 58.200 0.046 0.000 0.965 94 S CB -0.243 62.986 63.200 0.049 0.000 0.773 94 S HN 0.556 nan 8.310 nan 0.000 0.504 95 E N 1.314 121.555 120.200 0.067 0.000 2.075 95 E HA 0.179 4.529 4.350 0.000 0.000 0.190 95 E C 1.804 178.458 176.600 0.090 0.000 0.969 95 E CA 0.681 57.126 56.400 0.074 0.000 0.815 95 E CB -0.329 29.423 29.700 0.087 0.000 0.776 95 E HN 0.584 nan 8.360 nan 0.000 0.457 96 L N 0.140 121.431 121.223 0.113 0.000 2.492 96 L HA 0.206 4.546 4.340 0.000 0.000 0.223 96 L C 0.116 177.141 176.870 0.258 0.000 1.132 96 L CA -0.298 54.648 54.840 0.176 0.000 0.850 96 L CB 0.272 42.437 42.059 0.177 0.000 0.966 96 L HN 0.164 nan 8.230 nan 0.000 0.454 97 C N 0.089 119.497 119.300 0.181 0.000 2.456 97 C HA 0.456 4.916 4.460 0.000 0.000 0.325 97 C C 1.021 176.085 174.990 0.124 0.000 1.217 97 C CA -1.092 58.057 59.018 0.219 0.000 1.687 97 C CB 1.471 29.301 27.740 0.151 0.000 2.270 97 C HN 0.381 nan 8.230 nan 0.000 0.499 98 T N 1.005 115.624 114.554 0.108 0.000 2.856 98 T HA 0.138 4.488 4.350 0.000 0.000 0.306 98 T C 1.047 175.779 174.700 0.053 0.000 1.062 98 T CA -0.314 61.821 62.100 0.058 0.000 1.083 98 T CB 0.599 69.488 68.868 0.035 0.000 0.984 98 T HN 0.606 nan 8.240 nan 0.000 0.542 99 K N 1.270 121.692 120.400 0.035 0.000 2.281 99 K HA -0.111 4.209 4.320 0.000 0.000 0.203 99 K C 1.679 178.297 176.600 0.029 0.000 1.046 99 K CA 1.309 57.614 56.287 0.030 0.000 0.938 99 K CB -0.436 32.076 32.500 0.020 0.000 0.737 99 K HN 0.878 nan 8.250 nan 0.000 0.458 100 D N 0.046 120.465 120.400 0.031 0.000 2.348 100 D HA -0.043 4.597 4.640 0.000 0.000 0.211 100 D C 0.527 176.849 176.300 0.038 0.000 0.998 100 D CA -0.124 53.893 54.000 0.029 0.000 0.873 100 D CB -0.176 40.638 40.800 0.023 0.000 0.925 100 D HN -0.223 nan 8.370 nan 0.000 0.524 101 V N 1.826 121.772 119.914 0.052 0.000 2.694 101 V HA -0.040 4.080 4.120 0.000 0.000 0.306 101 V C 0.960 177.081 176.094 0.044 0.000 1.054 101 V CA -0.002 62.337 62.300 0.066 0.000 1.161 101 V CB 0.749 32.631 31.823 0.099 0.000 0.916 101 V HN 0.095 nan 8.190 nan 0.000 0.490 102 I N 5.094 125.688 120.570 0.041 0.000 2.395 102 I HA 0.275 4.445 4.170 0.000 0.000 0.289 102 I C -0.224 175.904 176.117 0.018 0.000 1.023 102 I CA -0.258 61.057 61.300 0.026 0.000 1.350 102 I CB 1.427 39.441 38.000 0.024 0.000 1.409 102 I HN 0.269 nan 8.210 nan 0.000 0.507 103 V N 7.526 127.447 119.914 0.010 0.000 2.384 103 V HA 0.287 4.407 4.120 0.000 0.000 0.287 103 V C -0.011 176.083 176.094 0.000 0.000 1.020 103 V CA -0.648 61.653 62.300 0.000 0.000 0.850 103 V CB 1.708 33.529 31.823 -0.003 0.000 0.987 103 V HN 0.385 nan 8.190 nan 0.000 0.436 104 V N 7.038 126.950 119.914 -0.003 0.000 2.347 104 V HA 0.463 4.583 4.120 0.000 0.000 0.280 104 V C -0.138 175.952 176.094 -0.006 0.000 1.021 104 V CA -0.381 61.918 62.300 -0.002 0.000 0.847 104 V CB 1.329 33.151 31.823 -0.002 0.000 0.990 104 V HN 0.633 nan 8.190 nan 0.000 0.444 105 L N 4.569 125.790 121.223 -0.002 0.000 2.317 105 L HA 0.828 5.168 4.340 0.000 0.000 0.281 105 L C 0.107 176.977 176.870 0.001 0.000 1.024 105 L CA 0.007 54.846 54.840 -0.001 0.000 0.810 105 L CB 1.954 44.015 42.059 0.004 0.000 1.240 105 L HN 0.679 nan 8.230 nan 0.000 0.427 106 T N 0.675 115.228 114.554 -0.001 0.000 2.792 106 T HA 0.458 4.808 4.350 0.000 0.000 0.303 106 T C -1.060 173.640 174.700 -0.001 0.000 1.310 106 T CA -0.626 61.473 62.100 -0.001 0.000 1.007 106 T CB 1.763 70.627 68.868 -0.006 0.000 1.335 106 T HN 0.812 nan 8.240 nan 0.000 0.504 107 N N 0.844 119.544 118.700 0.000 0.000 3.223 107 N HA 0.440 5.180 4.740 0.000 0.000 0.350 107 N C 0.255 175.757 175.510 -0.013 0.000 1.425 107 N CA -0.713 52.337 53.050 -0.001 0.000 0.668 107 N CB -0.124 38.373 38.487 0.016 0.000 1.435 107 N HN 0.503 nan 8.380 nan 0.000 0.569 108 L N -0.715 120.501 121.223 -0.012 0.000 2.818 108 L HA 0.334 4.674 4.340 0.000 0.000 0.243 108 L C 0.377 177.241 176.870 -0.010 0.000 1.185 108 L CA 0.254 55.083 54.840 -0.018 0.000 0.988 108 L CB -0.187 41.857 42.059 -0.025 0.000 1.292 108 L HN 0.439 nan 8.230 nan 0.000 0.519 109 Q N -0.359 119.439 119.800 -0.004 0.000 2.110 109 Q HA 0.267 4.607 4.340 0.000 0.000 0.232 109 Q C 1.116 177.115 176.000 -0.001 0.000 0.810 109 Q CA 0.337 56.139 55.803 -0.002 0.000 1.083 109 Q CB 1.524 30.263 28.738 0.002 0.000 1.193 109 Q HN 0.423 nan 8.270 nan 0.000 0.471 110 G N 1.050 109.848 108.800 -0.003 0.000 2.176 110 G HA2 -0.293 3.667 3.960 0.000 0.000 0.253 110 G HA3 -0.293 3.667 3.960 0.000 0.000 0.253 110 G C 0.086 174.986 174.900 -0.000 0.000 0.979 110 G CA -0.181 44.917 45.100 -0.002 0.000 0.641 110 G HN 0.326 nan 8.290 nan 0.000 0.530 111 Q N -0.181 119.620 119.800 0.002 0.000 2.304 111 Q HA 0.607 4.948 4.340 0.000 0.000 0.260 111 Q C 0.101 176.103 176.000 0.003 0.000 0.965 111 Q CA 0.340 56.146 55.803 0.004 0.000 0.898 111 Q CB 0.980 29.722 28.738 0.007 0.000 1.196 111 Q HN 0.530 nan 8.270 nan 0.000 0.402 112 I N 2.540 123.112 120.570 0.003 0.000 2.533 112 I HA 0.373 4.543 4.170 0.000 0.000 0.290 112 I C -0.603 175.516 176.117 0.004 0.000 1.056 112 I CA -0.639 60.662 61.300 0.003 0.000 1.057 112 I CB 2.082 40.083 38.000 0.001 0.000 1.240 112 I HN 0.362 nan 8.210 nan 0.000 0.423 113 K N 5.978 126.381 120.400 0.004 0.000 2.426 113 K HA 0.464 4.784 4.320 0.000 0.000 0.254 113 K C -1.242 175.361 176.600 0.005 0.000 0.936 113 K CA -0.501 55.789 56.287 0.005 0.000 0.801 113 K CB 2.186 34.690 32.500 0.006 0.000 1.139 113 K HN 0.665 nan 8.250 nan 0.000 0.424 114 E N 5.870 126.073 120.200 0.005 0.000 2.199 114 E HA 0.468 4.818 4.350 0.000 0.000 0.269 114 E C -1.072 175.532 176.600 0.007 0.000 0.899 114 E CA -0.740 55.664 56.400 0.006 0.000 0.772 114 E CB 1.218 30.922 29.700 0.006 0.000 1.155 114 E HN 0.663 nan 8.360 nan 0.000 0.408 115 M N 0.743 120.348 119.600 0.008 0.000 2.732 115 M HA 0.385 4.865 4.480 0.000 0.000 0.272 115 M C -0.755 175.552 176.300 0.011 0.000 1.203 115 M CA -0.928 54.377 55.300 0.009 0.000 0.841 115 M CB 1.620 34.225 32.600 0.009 0.000 1.685 115 M HN 0.430 nan 8.290 nan 0.000 0.492 116 T N -1.007 113.555 114.554 0.013 0.000 2.816 116 T HA 0.435 4.785 4.350 0.000 0.000 0.282 116 T C 1.014 175.725 174.700 0.017 0.000 0.993 116 T CA -0.648 61.462 62.100 0.017 0.000 0.994 116 T CB 1.356 70.234 68.868 0.018 0.000 1.025 116 T HN 0.506 nan 8.240 nan 0.000 0.529 117 V N 0.899 120.827 119.914 0.022 0.000 2.407 117 V HA -0.098 4.022 4.120 0.000 0.000 0.248 117 V C 2.868 178.975 176.094 0.022 0.000 1.055 117 V CA 2.325 64.639 62.300 0.023 0.000 1.049 117 V CB -1.066 30.777 31.823 0.033 0.000 0.662 117 V HN 1.013 nan 8.190 nan 0.000 0.455 118 E N 0.881 121.094 120.200 0.021 0.000 2.051 118 E HA -0.233 4.117 4.350 0.000 0.000 0.192 118 E C 2.105 178.716 176.600 0.018 0.000 0.991 118 E CA 1.807 58.218 56.400 0.020 0.000 0.799 118 E CB -0.277 29.433 29.700 0.017 0.000 0.748 118 E HN 0.684 nan 8.360 nan 0.000 0.449 119 E N -0.358 119.852 120.200 0.016 0.000 2.204 119 E HA -0.151 4.199 4.350 0.000 0.000 0.194 119 E C 1.985 178.593 176.600 0.014 0.000 0.989 119 E CA 0.735 57.143 56.400 0.014 0.000 0.824 119 E CB -0.157 29.550 29.700 0.012 0.000 0.756 119 E HN 0.200 nan 8.360 nan 0.000 0.477 120 L N 0.318 121.549 121.223 0.014 0.000 2.083 120 L HA -0.034 4.306 4.340 0.000 0.000 0.209 120 L C 0.654 177.533 176.870 0.016 0.000 1.083 120 L CA 1.470 56.317 54.840 0.013 0.000 0.752 120 L CB 0.217 42.282 42.059 0.010 0.000 0.899 120 L HN 0.073 nan 8.230 nan 0.000 0.433 121 L N 0.200 121.436 121.223 0.020 0.000 2.440 121 L HA 0.469 4.809 4.340 0.000 0.000 0.261 121 L C -2.593 174.294 176.870 0.029 0.000 1.382 121 L CA -1.382 53.474 54.840 0.026 0.000 0.871 121 L CB 0.730 42.809 42.059 0.033 0.000 1.052 121 L HN -0.123 nan 8.230 nan 0.000 0.509 122 P HA 0.316 nan 4.420 nan 0.000 0.264 122 P C 0.740 178.058 177.300 0.030 0.000 1.193 122 P CA 0.890 64.004 63.100 0.024 0.000 0.763 122 P CB 0.739 32.450 31.700 0.019 0.000 0.810 123 G N 2.386 111.202 108.800 0.027 0.000 2.249 123 G HA2 -0.157 3.803 3.960 0.000 0.000 0.273 123 G HA3 -0.157 3.803 3.960 0.000 0.000 0.273 123 G C 0.462 175.392 174.900 0.050 0.000 1.036 123 G CA -0.094 45.025 45.100 0.031 0.000 0.824 123 G HN 0.824 nan 8.290 nan 0.000 0.504 124 A N -0.385 122.467 122.820 0.053 0.000 2.531 124 A HA 0.482 4.802 4.320 0.000 0.000 0.236 124 A C 0.479 178.129 177.584 0.110 0.000 1.062 124 A CA 0.043 52.132 52.037 0.087 0.000 0.760 124 A CB 0.172 19.215 19.000 0.072 0.000 0.995 124 A HN 1.471 nan 8.150 nan 0.000 0.501 125 F N 3.421 123.379 119.950 0.013 0.000 2.612 125 F HA 0.316 4.844 4.527 0.000 0.000 0.389 125 F C 0.955 176.765 175.800 0.016 0.000 1.055 125 F CA 1.349 59.356 58.000 0.013 0.000 1.232 125 F CB 0.351 39.359 39.000 0.013 0.000 1.044 125 F HN 0.726 nan 8.300 nan 0.000 0.560 126 S N 2.190 117.583 115.700 -0.513 0.000 2.732 126 S HA 0.383 4.853 4.470 0.000 0.000 0.293 126 S C 0.688 175.036 174.600 -0.421 0.000 1.159 126 S CA -0.185 57.825 58.200 -0.316 0.000 0.847 126 S CB 1.016 64.123 63.200 -0.155 0.000 1.169 126 S HN 0.746 nan 8.310 nan 0.000 0.501 127 S N 0.374 115.953 115.700 -0.201 0.000 2.400 127 S HA -0.169 4.301 4.470 0.000 0.000 0.232 127 S C 1.272 175.773 174.600 -0.165 0.000 1.025 127 S CA 1.612 59.722 58.200 -0.150 0.000 0.993 127 S CB -0.946 62.214 63.200 -0.068 0.000 0.808 127 S HN 0.728 nan 8.310 nan 0.000 0.478 128 E N 1.876 121.979 120.200 -0.161 0.000 2.160 128 E HA -0.087 4.263 4.350 0.000 0.000 0.195 128 E C 1.571 178.076 176.600 -0.159 0.000 0.991 128 E CA 1.348 57.672 56.400 -0.128 0.000 0.810 128 E CB -0.386 29.253 29.700 -0.102 0.000 0.742 128 E HN 0.615 nan 8.360 nan 0.000 0.466 129 D N -0.227 120.004 120.400 -0.282 0.000 2.269 129 D HA -0.028 4.612 4.640 0.000 0.000 0.208 129 D C 0.800 176.993 176.300 -0.179 0.000 0.963 129 D CA 0.443 54.272 54.000 -0.285 0.000 0.864 129 D CB 0.146 40.600 40.800 -0.576 0.000 0.936 129 D HN 0.190 nan 8.370 nan 0.000 0.505 130 L N 0.000 121.114 121.223 -0.181 0.000 2.949 130 L HA 0.000 4.340 4.340 0.000 0.000 0.249 130 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 130 L CB 0.000 42.044 42.059 -0.024 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502