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 1aoh_1_A DATA FIRST_RESID 5 DATA SEQUENCE AVRIKVDTVN AKPGDTVRIP VRFSGIPSKG IANCDFVYSY DPNVLEIIEI DATA SEQUENCE EPGELIVDPN PTKSFDTAVY PDRKMIVFLF AEDSGTGAYA ITEDGVFATI DATA SEQUENCE VAKVKSGAPN GLSVIKFVEV GGFANNDLVE QKTQFFDGGV NVG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.457 177.584 -0.211 0.000 1.274 5 A CA 0.000 51.938 52.037 -0.165 0.000 0.836 5 A CB 0.000 18.899 19.000 -0.168 0.000 0.831 6 V N 2.381 122.094 119.914 -0.336 0.000 2.530 6 V HA 0.420 4.540 4.120 0.001 0.000 0.282 6 V C 0.513 176.302 176.094 -0.508 0.000 1.048 6 V CA -0.044 62.007 62.300 -0.416 0.000 0.997 6 V CB 1.083 32.553 31.823 -0.589 0.000 0.987 6 V HN 0.803 nan 8.190 nan 0.000 0.477 7 R N 4.517 124.807 120.500 -0.351 0.000 2.338 7 R HA 0.650 4.991 4.340 0.001 0.000 0.317 7 R C -1.350 174.765 176.300 -0.309 0.000 0.968 7 R CA -0.620 55.334 56.100 -0.243 0.000 0.849 7 R CB 1.462 31.729 30.300 -0.055 0.000 1.128 7 R HN 0.508 nan 8.270 nan 0.000 0.448 8 I N 2.365 122.682 120.570 -0.421 0.000 2.378 8 I HA 0.402 4.573 4.170 0.001 0.000 0.291 8 I C 0.048 176.206 176.117 0.068 0.000 0.992 8 I CA -0.009 61.096 61.300 -0.324 0.000 1.154 8 I CB 1.753 39.195 38.000 -0.930 0.000 1.315 8 I HN 0.597 nan 8.210 nan 0.000 0.448 9 K N 4.859 125.330 120.400 0.119 0.000 2.482 9 K HA 0.821 5.142 4.320 0.001 0.000 0.251 9 K C -1.279 175.376 176.600 0.092 0.000 0.936 9 K CA -0.593 55.789 56.287 0.158 0.000 0.791 9 K CB 1.595 34.102 32.500 0.012 0.000 1.213 9 K HN 0.347 nan 8.250 nan 0.000 0.428 10 V N 3.299 123.270 119.914 0.094 0.000 2.465 10 V HA 0.231 4.352 4.120 0.001 0.000 0.279 10 V C -0.011 176.117 176.094 0.057 0.000 1.045 10 V CA -0.837 61.472 62.300 0.014 0.000 0.938 10 V CB 1.252 33.035 31.823 -0.066 0.000 0.986 10 V HN 0.941 nan 8.190 nan 0.000 0.467 11 D N 2.422 122.844 120.400 0.036 0.000 2.361 11 D HA 0.252 4.893 4.640 0.001 0.000 0.239 11 D C 0.204 176.535 176.300 0.052 0.000 1.200 11 D CA 0.344 54.364 54.000 0.034 0.000 0.915 11 D CB 0.700 41.512 40.800 0.020 0.000 1.170 11 D HN 0.564 nan 8.370 nan 0.000 0.444 12 T N 0.448 115.029 114.554 0.046 0.000 2.770 12 T HA 0.520 4.871 4.350 0.001 0.000 0.283 12 T C -0.253 174.469 174.700 0.038 0.000 0.988 12 T CA -0.752 61.380 62.100 0.054 0.000 0.957 12 T CB 0.865 69.767 68.868 0.057 0.000 0.930 12 T HN 0.227 nan 8.240 nan 0.000 0.443 13 V N 1.498 121.435 119.914 0.039 0.000 2.864 13 V HA 0.702 4.823 4.120 0.001 0.000 0.314 13 V C -0.521 175.592 176.094 0.031 0.000 1.073 13 V CA -1.169 61.149 62.300 0.029 0.000 0.956 13 V CB 2.083 33.921 31.823 0.026 0.000 1.023 13 V HN 0.678 nan 8.190 nan 0.000 0.435 14 N N 1.727 120.441 118.700 0.024 0.000 2.473 14 N HA 0.831 5.572 4.740 0.001 0.000 0.291 14 N C -0.293 175.231 175.510 0.022 0.000 1.083 14 N CA 0.164 53.228 53.050 0.024 0.000 0.951 14 N CB 1.955 40.453 38.487 0.019 0.000 1.164 14 N HN 1.261 nan 8.380 nan 0.000 0.480 15 A N -0.005 122.830 122.820 0.024 0.000 2.599 15 A HA 0.749 5.069 4.320 0.001 0.000 0.290 15 A C -0.836 176.761 177.584 0.022 0.000 1.101 15 A CA -0.717 51.334 52.037 0.022 0.000 0.674 15 A CB 0.867 19.883 19.000 0.026 0.000 1.277 15 A HN 0.657 nan 8.150 nan 0.000 0.419 16 K N 0.478 120.890 120.400 0.020 0.000 2.267 16 K HA 0.866 5.187 4.320 0.001 0.000 0.246 16 K C -3.195 173.417 176.600 0.020 0.000 0.954 16 K CA -2.030 54.268 56.287 0.019 0.000 0.824 16 K CB 0.692 33.201 32.500 0.015 0.000 1.167 16 K HN 0.560 nan 8.250 nan 0.000 0.431 17 P HA 0.156 nan 4.420 nan 0.000 0.264 17 P C 1.002 178.313 177.300 0.018 0.000 1.183 17 P CA 2.089 65.202 63.100 0.021 0.000 0.763 17 P CB 0.849 32.561 31.700 0.020 0.000 0.807 18 G N 1.921 110.733 108.800 0.019 0.000 2.258 18 G HA2 -0.188 3.773 3.960 0.001 0.000 0.233 18 G HA3 -0.188 3.773 3.960 0.001 0.000 0.233 18 G C 0.018 174.926 174.900 0.014 0.000 1.006 18 G CA -0.282 44.827 45.100 0.015 0.000 0.620 18 G HN 0.504 nan 8.290 nan 0.000 0.511 19 D N 1.329 121.738 120.400 0.016 0.000 2.372 19 D HA 0.511 5.152 4.640 0.001 0.000 0.243 19 D C 0.296 176.604 176.300 0.014 0.000 1.121 19 D CA 0.712 54.720 54.000 0.014 0.000 0.898 19 D CB 1.021 41.829 40.800 0.014 0.000 1.202 19 D HN 0.078 nan 8.370 nan 0.000 0.428 20 T N 1.197 115.757 114.554 0.010 0.000 2.770 20 T HA 0.374 4.725 4.350 0.001 0.000 0.297 20 T C -0.243 174.461 174.700 0.007 0.000 0.997 20 T CA -0.498 61.606 62.100 0.008 0.000 0.949 20 T CB 1.002 69.871 68.868 0.003 0.000 0.941 20 T HN 0.072 nan 8.240 nan 0.000 0.457 21 V N 4.647 124.567 119.914 0.011 0.000 2.769 21 V HA 0.645 4.766 4.120 0.001 0.000 0.312 21 V C -0.667 175.431 176.094 0.007 0.000 1.058 21 V CA -1.076 61.230 62.300 0.011 0.000 0.952 21 V CB 1.730 33.564 31.823 0.020 0.000 1.019 21 V HN 0.784 nan 8.190 nan 0.000 0.445 22 R N 5.543 126.046 120.500 0.005 0.000 2.387 22 R HA 0.622 4.963 4.340 0.001 0.000 0.314 22 R C -1.135 175.170 176.300 0.008 0.000 0.958 22 R CA -0.397 55.703 56.100 0.001 0.000 0.846 22 R CB 1.542 31.837 30.300 -0.009 0.000 1.147 22 R HN 0.641 nan 8.270 nan 0.000 0.447 23 I N 4.636 125.216 120.570 0.017 0.000 2.437 23 I HA 0.296 4.467 4.170 0.001 0.000 0.279 23 I C -2.329 173.805 176.117 0.028 0.000 1.028 23 I CA -2.424 58.892 61.300 0.027 0.000 1.142 23 I CB 1.769 39.795 38.000 0.043 0.000 1.266 23 I HN 0.234 nan 8.210 nan 0.000 0.461 24 P HA 0.078 nan 4.420 nan 0.000 0.269 24 P C -0.714 176.597 177.300 0.019 0.000 1.209 24 P CA -0.063 63.038 63.100 0.003 0.000 0.776 24 P CB 0.883 32.575 31.700 -0.012 0.000 0.876 25 V N 4.853 124.782 119.914 0.027 0.000 2.350 25 V HA 0.388 4.508 4.120 0.001 0.000 0.285 25 V C 0.289 176.408 176.094 0.042 0.000 1.014 25 V CA -0.431 61.898 62.300 0.048 0.000 0.831 25 V CB 1.115 32.989 31.823 0.083 0.000 1.000 25 V HN 0.465 nan 8.190 nan 0.000 0.433 26 R N 4.112 124.651 120.500 0.065 0.000 2.664 26 R HA 0.707 5.048 4.340 0.001 0.000 0.286 26 R C -1.382 175.082 176.300 0.274 0.000 0.967 26 R CA -0.604 55.540 56.100 0.073 0.000 0.933 26 R CB 1.955 32.273 30.300 0.030 0.000 1.146 26 R HN 0.427 nan 8.270 nan 0.000 0.468 27 F N 0.587 120.518 119.950 -0.032 0.000 2.480 27 F HA 0.498 5.026 4.527 0.001 0.000 0.329 27 F C 0.389 176.147 175.800 -0.070 0.000 1.091 27 F CA -1.331 56.624 58.000 -0.075 0.000 0.972 27 F CB 2.083 41.057 39.000 -0.043 0.000 1.150 27 F HN 0.550 nan 8.300 nan 0.000 0.467 28 S N -0.601 115.134 115.700 0.058 0.000 2.564 28 S HA 0.676 5.147 4.470 0.001 0.000 0.274 28 S C 0.014 174.581 174.600 -0.055 0.000 1.124 28 S CA -0.340 57.858 58.200 -0.002 0.000 0.869 28 S CB 1.774 64.948 63.200 -0.042 0.000 1.105 28 S HN 1.570 nan 8.310 nan 0.000 0.472 29 G N 0.957 109.734 108.800 -0.039 0.000 2.149 29 G HA2 -0.180 3.781 3.960 0.001 0.000 0.235 29 G HA3 -0.180 3.781 3.960 0.001 0.000 0.235 29 G C -0.057 174.820 174.900 -0.039 0.000 1.018 29 G CA -0.111 44.957 45.100 -0.053 0.000 0.728 29 G HN 0.800 nan 8.290 nan 0.000 0.508 30 I N 2.202 122.775 120.570 0.005 0.000 2.598 30 I HA 0.145 4.316 4.170 0.001 0.000 0.284 30 I C -0.638 175.500 176.117 0.034 0.000 1.140 30 I CA -1.787 59.538 61.300 0.041 0.000 1.420 30 I CB 0.022 38.081 38.000 0.100 0.000 1.387 30 I HN 0.102 nan 8.210 nan 0.000 0.553 31 P HA 0.154 nan 4.420 nan 0.000 0.272 31 P C 0.648 177.974 177.300 0.044 0.000 1.240 31 P CA -0.326 62.794 63.100 0.033 0.000 0.791 31 P CB 0.680 32.401 31.700 0.035 0.000 0.978 32 S N 0.360 116.081 115.700 0.034 0.000 2.383 32 S HA -0.116 4.354 4.470 0.001 0.000 0.229 32 S C 1.455 176.083 174.600 0.046 0.000 1.030 32 S CA 1.244 59.465 58.200 0.036 0.000 1.002 32 S CB -0.358 62.858 63.200 0.027 0.000 0.829 32 S HN 0.497 nan 8.310 nan 0.000 0.467 33 K N 1.373 121.803 120.400 0.049 0.000 2.505 33 K HA 0.215 4.536 4.320 0.001 0.000 0.192 33 K C 1.271 177.918 176.600 0.078 0.000 1.025 33 K CA 0.392 56.713 56.287 0.057 0.000 1.086 33 K CB -0.757 31.774 32.500 0.052 0.000 0.840 33 K HN 0.413 nan 8.250 nan 0.000 0.514 34 G N 1.709 110.561 108.800 0.087 0.000 2.749 34 G HA2 -0.258 3.703 3.960 0.001 0.000 0.242 34 G HA3 -0.258 3.703 3.960 0.001 0.000 0.242 34 G C -0.580 174.405 174.900 0.142 0.000 1.364 34 G CA -0.614 44.556 45.100 0.117 0.000 0.888 34 G HN 0.155 nan 8.290 nan 0.000 0.566 35 I N 1.200 121.881 120.570 0.185 0.000 2.448 35 I HA 0.512 4.683 4.170 0.001 0.000 0.281 35 I C 1.254 177.576 176.117 0.341 0.000 1.027 35 I CA 0.068 61.494 61.300 0.210 0.000 1.111 35 I CB 0.496 38.591 38.000 0.159 0.000 1.236 35 I HN 0.993 nan 8.210 nan 0.000 0.452 36 A N 6.116 129.087 122.820 0.251 0.000 1.970 36 A HA 0.046 4.367 4.320 0.001 0.000 0.216 36 A C 0.612 178.276 177.584 0.134 0.000 1.170 36 A CA 1.047 53.208 52.037 0.207 0.000 0.645 36 A CB -0.226 18.833 19.000 0.097 0.000 0.816 36 A HN 0.845 nan 8.150 nan 0.000 0.447 37 N N -2.516 116.286 118.700 0.169 0.000 2.745 37 N HA 0.497 5.238 4.740 0.001 0.000 0.256 37 N C -0.954 174.619 175.510 0.105 0.000 1.268 37 N CA -0.082 53.029 53.050 0.103 0.000 0.887 37 N CB 1.204 39.686 38.487 -0.009 0.000 1.575 37 N HN 0.568 nan 8.380 nan 0.000 0.496 38 C N -0.526 118.865 119.300 0.152 0.000 3.241 38 C HA 0.864 5.324 4.460 0.001 0.000 0.348 38 C C -2.246 172.867 174.990 0.205 0.000 1.180 38 C CA -0.870 58.142 59.018 -0.010 0.000 1.273 38 C CB 1.253 28.555 27.740 -0.731 0.000 1.620 38 C HN 0.958 nan 8.230 nan 0.000 0.510 39 D N 1.187 121.765 120.400 0.297 0.000 2.859 39 D HA 0.792 5.433 4.640 0.001 0.000 0.223 39 D C -0.905 175.654 176.300 0.431 0.000 1.218 39 D CA -0.088 54.046 54.000 0.224 0.000 0.850 39 D CB 2.276 43.166 40.800 0.150 0.000 1.656 39 D HN 1.072 nan 8.370 nan 0.000 0.484 40 F N -1.649 118.546 119.950 0.408 0.000 2.773 40 F HA 0.670 5.198 4.527 0.001 0.000 0.314 40 F C -2.146 173.904 175.800 0.416 0.000 1.160 40 F CA -1.056 57.157 58.000 0.356 0.000 0.920 40 F CB 1.124 40.380 39.000 0.428 0.000 1.323 40 F HN 0.193 nan 8.300 nan 0.000 0.457 41 V N 1.352 121.554 119.914 0.479 0.000 2.735 41 V HA 0.580 4.701 4.120 0.001 0.000 0.310 41 V C -1.485 174.807 176.094 0.329 0.000 1.061 41 V CA -0.828 61.699 62.300 0.379 0.000 0.913 41 V CB 1.914 33.805 31.823 0.113 0.000 1.005 41 V HN 0.784 nan 8.190 nan 0.000 0.428 42 Y N 1.134 121.668 120.300 0.390 0.000 2.536 42 Y HA 0.649 5.200 4.550 0.001 0.000 0.347 42 Y C 0.515 176.583 175.900 0.279 0.000 1.000 42 Y CA -0.498 57.810 58.100 0.346 0.000 1.051 42 Y CB 2.501 41.272 38.460 0.518 0.000 1.259 42 Y HN 0.741 nan 8.280 nan 0.000 0.468 43 S N 1.764 117.683 115.700 0.366 0.000 2.681 43 S HA 0.835 5.306 4.470 0.001 0.000 0.299 43 S C -1.317 173.543 174.600 0.435 0.000 1.113 43 S CA -0.429 57.965 58.200 0.324 0.000 1.013 43 S CB 1.821 65.112 63.200 0.151 0.000 1.076 43 S HN 0.651 nan 8.310 nan 0.000 0.534 44 Y N -1.314 119.074 120.300 0.148 0.000 2.744 44 Y HA 0.733 5.284 4.550 0.001 0.000 0.330 44 Y C -1.785 174.170 175.900 0.092 0.000 1.263 44 Y CA -1.404 56.776 58.100 0.133 0.000 1.065 44 Y CB 0.555 39.094 38.460 0.132 0.000 1.306 44 Y HN 0.586 nan 8.280 nan 0.000 0.459 45 D N 2.770 123.149 120.400 -0.034 0.000 2.454 45 D HA 0.387 5.028 4.640 0.001 0.000 0.225 45 D C -1.996 174.194 176.300 -0.183 0.000 1.081 45 D CA -2.780 51.127 54.000 -0.156 0.000 0.864 45 D CB 1.577 42.372 40.800 -0.008 0.000 1.040 45 D HN 0.394 nan 8.370 nan 0.000 0.517 46 P HA -0.087 nan 4.420 nan 0.000 0.230 46 P C 0.907 178.193 177.300 -0.024 0.000 1.158 46 P CA 0.724 63.719 63.100 -0.174 0.000 0.769 46 P CB -0.087 31.453 31.700 -0.268 0.000 0.807 47 N N -0.051 118.624 118.700 -0.042 0.000 2.463 47 N HA 0.046 4.787 4.740 0.001 0.000 0.181 47 N C 1.757 177.279 175.510 0.020 0.000 1.078 47 N CA 0.924 53.970 53.050 -0.007 0.000 0.902 47 N CB -0.622 37.856 38.487 -0.016 0.000 0.970 47 N HN 0.033 nan 8.380 nan 0.000 0.451 48 V N -0.688 119.248 119.914 0.037 0.000 3.013 48 V HA 0.381 4.501 4.120 0.001 0.000 0.238 48 V C 0.197 176.342 176.094 0.086 0.000 1.161 48 V CA 0.293 62.627 62.300 0.057 0.000 1.170 48 V CB 0.388 32.246 31.823 0.058 0.000 0.917 48 V HN 0.428 nan 8.190 nan 0.000 0.478 49 L N 1.226 122.532 121.223 0.137 0.000 2.333 49 L HA 0.739 5.080 4.340 0.001 0.000 0.280 49 L C -0.025 176.970 176.870 0.208 0.000 1.004 49 L CA -0.244 54.696 54.840 0.167 0.000 0.820 49 L CB 1.477 43.664 42.059 0.214 0.000 1.247 49 L HN 0.243 nan 8.230 nan 0.000 0.416 50 E N 4.913 125.188 120.200 0.126 0.000 2.081 50 E HA 0.428 4.779 4.350 0.001 0.000 0.276 50 E C -0.391 176.240 176.600 0.051 0.000 0.950 50 E CA -0.748 55.718 56.400 0.111 0.000 0.776 50 E CB 1.230 30.970 29.700 0.066 0.000 1.094 50 E HN 0.414 nan 8.360 nan 0.000 0.402 51 I N 4.014 124.592 120.570 0.013 0.000 2.505 51 I HA 0.015 4.185 4.170 0.001 0.000 0.287 51 I C 0.985 177.064 176.117 -0.063 0.000 1.104 51 I CA -0.204 61.038 61.300 -0.097 0.000 1.387 51 I CB 0.349 38.193 38.000 -0.262 0.000 1.404 51 I HN 0.612 nan 8.210 nan 0.000 0.528 52 I N 4.152 124.692 120.570 -0.050 0.000 2.429 52 I HA 0.027 4.197 4.170 0.001 0.000 0.247 52 I C 1.108 177.194 176.117 -0.051 0.000 1.099 52 I CA 0.957 62.234 61.300 -0.038 0.000 1.422 52 I CB -0.624 37.362 38.000 -0.024 0.000 1.112 52 I HN 0.721 nan 8.210 nan 0.000 0.430 53 E N 0.608 120.774 120.200 -0.057 0.000 2.396 53 E HA 0.709 5.060 4.350 0.001 0.000 0.280 53 E C -1.284 175.286 176.600 -0.050 0.000 1.065 53 E CA -0.565 55.802 56.400 -0.055 0.000 0.831 53 E CB 1.097 30.775 29.700 -0.037 0.000 1.272 53 E HN 0.121 nan 8.360 nan 0.000 0.443 54 I N 2.114 122.665 120.570 -0.032 0.000 2.439 54 I HA 0.315 4.486 4.170 0.001 0.000 0.283 54 I C -0.266 175.904 176.117 0.088 0.000 1.023 54 I CA -0.685 60.629 61.300 0.023 0.000 1.100 54 I CB 1.865 39.859 38.000 -0.010 0.000 1.238 54 I HN 0.593 nan 8.210 nan 0.000 0.445 55 E N 7.185 127.388 120.200 0.004 0.000 2.301 55 E HA 0.327 4.678 4.350 0.001 0.000 0.275 55 E C -2.440 173.947 176.600 -0.355 0.000 1.030 55 E CA -1.873 54.470 56.400 -0.096 0.000 0.852 55 E CB 0.647 30.279 29.700 -0.114 0.000 1.060 55 E HN 0.240 nan 8.360 nan 0.000 0.401 56 P HA 0.010 nan 4.420 nan 0.000 0.268 56 P C -0.144 176.737 177.300 -0.698 0.000 1.204 56 P CA 0.127 62.530 63.100 -1.161 0.000 0.768 56 P CB 0.701 32.006 31.700 -0.658 0.000 0.842 57 G N 1.917 110.266 108.800 -0.751 0.000 2.557 57 G HA2 0.122 4.083 3.960 0.001 0.000 0.292 57 G HA3 0.122 4.083 3.960 0.001 0.000 0.292 57 G C 0.836 175.542 174.900 -0.323 0.000 1.237 57 G CA -0.503 44.337 45.100 -0.432 0.000 0.978 57 G HN 0.580 nan 8.290 nan 0.000 0.498 58 E N -0.714 119.356 120.200 -0.215 0.000 2.267 58 E HA -0.140 4.211 4.350 0.001 0.000 0.197 58 E C 1.933 178.450 176.600 -0.139 0.000 0.998 58 E CA 0.688 56.998 56.400 -0.151 0.000 0.830 58 E CB -0.235 29.401 29.700 -0.107 0.000 0.751 58 E HN 0.409 nan 8.360 nan 0.000 0.491 59 L N 0.863 121.986 121.223 -0.167 0.000 2.376 59 L HA 0.004 4.345 4.340 0.001 0.000 0.219 59 L C 0.817 177.608 176.870 -0.133 0.000 1.133 59 L CA 0.062 54.826 54.840 -0.127 0.000 0.816 59 L CB -0.172 41.810 42.059 -0.128 0.000 0.933 59 L HN 0.184 nan 8.230 nan 0.000 0.449 60 I N 1.601 122.055 120.570 -0.193 0.000 2.329 60 I HA -0.026 4.145 4.170 0.001 0.000 0.295 60 I C 1.399 177.473 176.117 -0.072 0.000 1.109 60 I CA 0.219 61.447 61.300 -0.120 0.000 1.297 60 I CB 0.810 38.680 38.000 -0.217 0.000 1.433 60 I HN -0.061 nan 8.210 nan 0.000 0.509 61 V N 1.804 121.714 119.914 -0.005 0.000 3.406 61 V HA 0.086 4.206 4.120 0.001 0.000 0.263 61 V C 0.943 176.902 176.094 -0.224 0.000 1.172 61 V CA 0.090 62.360 62.300 -0.050 0.000 1.140 61 V CB -0.351 31.499 31.823 0.045 0.000 0.784 61 V HN 0.609 nan 8.190 nan 0.000 0.467 62 D N 2.026 122.230 120.400 -0.327 0.000 2.487 62 D HA 0.083 4.724 4.640 0.001 0.000 0.243 62 D C -1.385 174.654 176.300 -0.435 0.000 1.154 62 D CA -1.496 52.055 54.000 -0.747 0.000 0.876 62 D CB 1.739 42.326 40.800 -0.356 0.000 1.161 62 D HN 0.161 nan 8.370 nan 0.000 0.478 63 P HA -0.086 nan 4.420 nan 0.000 0.218 63 P C -0.321 176.901 177.300 -0.129 0.000 1.146 63 P CA 0.993 63.974 63.100 -0.199 0.000 0.813 63 P CB 0.244 31.866 31.700 -0.130 0.000 0.778 64 N N -1.207 117.416 118.700 -0.127 0.000 2.898 64 N HA 0.170 4.911 4.740 0.001 0.000 0.245 64 N C -2.137 173.343 175.510 -0.049 0.000 1.185 64 N CA -1.531 51.483 53.050 -0.060 0.000 0.879 64 N CB 1.059 39.533 38.487 -0.023 0.000 1.157 64 N HN 0.027 nan 8.380 nan 0.000 0.503 65 P HA -0.197 nan 4.420 nan 0.000 0.216 65 P C 1.527 178.872 177.300 0.075 0.000 1.154 65 P CA 1.818 64.908 63.100 -0.018 0.000 0.865 65 P CB 0.119 31.776 31.700 -0.072 0.000 0.789 66 T N -3.590 111.002 114.554 0.063 0.000 3.051 66 T HA -0.060 4.291 4.350 0.001 0.000 0.269 66 T C 1.544 176.291 174.700 0.079 0.000 1.127 66 T CA 0.888 63.045 62.100 0.095 0.000 1.107 66 T CB -0.632 68.267 68.868 0.053 0.000 0.898 66 T HN 0.182 nan 8.240 nan 0.000 0.517 67 K N 0.608 121.046 120.400 0.064 0.000 2.305 67 K HA 0.172 4.493 4.320 0.001 0.000 0.199 67 K C 2.051 178.692 176.600 0.069 0.000 1.047 67 K CA 0.794 57.115 56.287 0.057 0.000 0.976 67 K CB 0.138 32.671 32.500 0.055 0.000 0.765 67 K HN 0.292 nan 8.250 nan 0.000 0.474 68 S N -0.209 115.562 115.700 0.120 0.000 2.506 68 S HA 0.143 4.614 4.470 0.001 0.000 0.219 68 S C -0.302 174.446 174.600 0.246 0.000 1.031 68 S CA -0.345 57.925 58.200 0.117 0.000 0.911 68 S CB 0.297 63.639 63.200 0.236 0.000 0.812 68 S HN 0.178 nan 8.310 nan 0.000 0.497 69 F N 1.828 121.851 119.950 0.122 0.000 2.540 69 F HA 0.656 5.183 4.527 0.001 0.000 0.317 69 F C -1.183 174.636 175.800 0.032 0.000 1.104 69 F CA -0.696 57.385 58.000 0.136 0.000 0.913 69 F CB 1.636 40.681 39.000 0.076 0.000 1.170 69 F HN -0.122 nan 8.300 nan 0.000 0.450 70 D N 2.032 122.036 120.400 -0.660 0.000 2.599 70 D HA 0.561 5.202 4.640 0.001 0.000 0.252 70 D C -1.503 174.364 176.300 -0.722 0.000 1.232 70 D CA -0.059 53.636 54.000 -0.507 0.000 0.819 70 D CB 2.483 43.151 40.800 -0.221 0.000 1.401 70 D HN 0.675 nan 8.370 nan 0.000 0.429 71 T N -1.223 113.036 114.554 -0.492 0.000 2.900 71 T HA 0.870 5.221 4.350 0.001 0.000 0.303 71 T C -1.244 173.245 174.700 -0.351 0.000 1.142 71 T CA -0.852 60.956 62.100 -0.487 0.000 1.007 71 T CB 1.581 70.109 68.868 -0.566 0.000 1.156 71 T HN 0.573 nan 8.240 nan 0.000 0.490 72 A N 1.579 124.185 122.820 -0.357 0.000 2.359 72 A HA 0.737 5.058 4.320 0.001 0.000 0.303 72 A C -0.855 176.388 177.584 -0.568 0.000 1.066 72 A CA -0.755 51.032 52.037 -0.416 0.000 0.730 72 A CB 1.557 20.401 19.000 -0.260 0.000 1.211 72 A HN 0.919 nan 8.150 nan 0.000 0.439 73 V N 2.780 122.315 119.914 -0.632 0.000 2.398 73 V HA 0.399 4.519 4.120 0.001 0.000 0.286 73 V C -1.310 174.418 176.094 -0.609 0.000 1.026 73 V CA -0.271 61.746 62.300 -0.471 0.000 0.868 73 V CB 1.081 32.723 31.823 -0.301 0.000 0.982 73 V HN 0.748 nan 8.190 nan 0.000 0.443 74 Y N 5.915 126.265 120.300 0.083 0.000 2.686 74 Y HA 0.366 4.917 4.550 0.001 0.000 0.331 74 Y C -1.862 174.113 175.900 0.126 0.000 0.996 74 Y CA -2.519 55.627 58.100 0.078 0.000 1.293 74 Y CB 1.288 39.776 38.460 0.046 0.000 1.092 74 Y HN 0.496 nan 8.280 nan 0.000 0.524 75 P HA -0.179 nan 4.420 nan 0.000 0.216 75 P C 1.306 178.634 177.300 0.047 0.000 1.150 75 P CA 1.565 64.748 63.100 0.138 0.000 0.837 75 P CB 0.554 32.323 31.700 0.114 0.000 0.786 76 D N -0.662 119.787 120.400 0.081 0.000 2.117 76 D HA -0.158 4.482 4.640 0.001 0.000 0.197 76 D C 2.099 178.414 176.300 0.024 0.000 0.987 76 D CA 1.618 55.641 54.000 0.040 0.000 0.829 76 D CB -0.317 40.511 40.800 0.047 0.000 0.961 76 D HN -0.067 nan 8.370 nan 0.000 0.460 77 R N 0.563 121.102 120.500 0.064 0.000 2.310 77 R HA 0.194 4.535 4.340 0.001 0.000 0.202 77 R C 1.010 177.335 176.300 0.041 0.000 0.933 77 R CA 0.660 56.784 56.100 0.040 0.000 1.054 77 R CB -1.003 29.317 30.300 0.032 0.000 0.985 77 R HN 0.338 nan 8.270 nan 0.000 0.489 78 K N -0.059 120.353 120.400 0.020 0.000 3.096 78 K HA -0.169 4.151 4.320 0.001 0.000 0.266 78 K C 0.009 176.701 176.600 0.153 0.000 1.043 78 K CA 1.224 57.447 56.287 -0.107 0.000 0.758 78 K CB -2.123 30.267 32.500 -0.182 0.000 1.260 78 K HN 0.804 nan 8.250 nan 0.000 0.481 79 M N -1.562 118.244 119.600 0.344 0.000 2.572 79 M HA 0.652 5.133 4.480 0.001 0.000 0.299 79 M C -0.893 175.604 176.300 0.329 0.000 1.205 79 M CA -1.156 54.364 55.300 0.368 0.000 0.876 79 M CB 2.171 34.919 32.600 0.247 0.000 1.728 79 M HN 0.019 nan 8.290 nan 0.000 0.458 80 I N 2.350 123.061 120.570 0.235 0.000 2.418 80 I HA 0.503 4.674 4.170 0.001 0.000 0.287 80 I C -0.992 175.138 176.117 0.022 0.000 1.008 80 I CA -1.103 60.188 61.300 -0.014 0.000 1.104 80 I CB 2.189 40.124 38.000 -0.108 0.000 1.264 80 I HN 0.484 nan 8.210 nan 0.000 0.438 81 V N 6.671 126.514 119.914 -0.119 0.000 2.398 81 V HA 0.397 4.517 4.120 0.001 0.000 0.286 81 V C -0.493 175.443 176.094 -0.264 0.000 1.026 81 V CA -0.477 61.805 62.300 -0.030 0.000 0.868 81 V CB 1.205 33.070 31.823 0.070 0.000 0.982 81 V HN 0.359 nan 8.190 nan 0.000 0.443 82 F N 5.488 125.333 119.950 -0.175 0.000 2.415 82 F HA 0.697 5.224 4.527 0.001 0.000 0.348 82 F C -0.110 175.527 175.800 -0.272 0.000 1.119 82 F CA -0.617 57.190 58.000 -0.322 0.000 1.069 82 F CB 1.434 40.106 39.000 -0.546 0.000 1.124 82 F HN 0.218 nan 8.300 nan 0.000 0.472 83 L N 5.022 126.192 121.223 -0.089 0.000 2.372 83 L HA 0.468 4.809 4.340 0.001 0.000 0.274 83 L C -1.185 175.742 176.870 0.095 0.000 0.988 83 L CA -0.516 54.320 54.840 -0.008 0.000 0.833 83 L CB 1.628 43.642 42.059 -0.075 0.000 1.236 83 L HN 0.463 nan 8.230 nan 0.000 0.410 84 F N 3.414 123.441 119.950 0.129 0.000 2.529 84 F HA 0.862 5.390 4.527 0.001 0.000 0.320 84 F C -0.718 175.172 175.800 0.149 0.000 1.118 84 F CA -0.761 57.378 58.000 0.232 0.000 0.915 84 F CB 1.854 41.162 39.000 0.514 0.000 1.161 84 F HN 0.447 nan 8.300 nan 0.000 0.445 85 A N 4.899 127.279 122.820 -0.734 0.000 2.611 85 A HA 0.495 4.816 4.320 0.001 0.000 0.282 85 A C -1.184 176.010 177.584 -0.650 0.000 1.114 85 A CA -0.799 50.887 52.037 -0.585 0.000 0.800 85 A CB 0.228 19.095 19.000 -0.222 0.000 1.325 85 A HN 0.832 nan 8.150 nan 0.000 0.411 86 E N 1.475 121.217 120.200 -0.763 0.000 2.585 86 E HA 0.008 4.358 4.350 0.001 0.000 0.252 86 E C 0.318 176.875 176.600 -0.071 0.000 0.981 86 E CA 0.635 56.869 56.400 -0.276 0.000 0.943 86 E CB 0.560 30.267 29.700 0.011 0.000 0.923 86 E HN 0.528 nan 8.360 nan 0.000 0.486 87 D N 2.802 123.257 120.400 0.092 0.000 2.264 87 D HA -0.180 4.461 4.640 0.001 0.000 0.208 87 D C 1.512 177.843 176.300 0.051 0.000 0.966 87 D CA 1.429 55.492 54.000 0.106 0.000 0.864 87 D CB 0.027 40.940 40.800 0.189 0.000 0.933 87 D HN 0.522 nan 8.370 nan 0.000 0.499 88 S N -1.110 114.545 115.700 -0.075 0.000 2.402 88 S HA 0.034 4.504 4.470 0.001 0.000 0.229 88 S C 2.081 176.595 174.600 -0.143 0.000 1.021 88 S CA 1.182 59.227 58.200 -0.259 0.000 0.974 88 S CB -0.505 62.295 63.200 -0.668 0.000 0.800 88 S HN 0.469 nan 8.310 nan 0.000 0.484 89 G N 0.470 109.208 108.800 -0.104 0.000 2.179 89 G HA2 -0.312 3.649 3.960 0.001 0.000 0.260 89 G HA3 -0.312 3.649 3.960 0.001 0.000 0.260 89 G C 0.839 175.698 174.900 -0.068 0.000 0.977 89 G CA 1.183 46.242 45.100 -0.068 0.000 0.641 89 G HN 1.398 nan 8.290 nan 0.000 0.533 90 T N -3.550 110.946 114.554 -0.098 0.000 3.003 90 T HA 0.503 4.853 4.350 0.001 0.000 0.261 90 T C 2.149 176.815 174.700 -0.057 0.000 1.003 90 T CA 1.656 63.711 62.100 -0.074 0.000 0.917 90 T CB 0.780 69.594 68.868 -0.090 0.000 1.084 90 T HN 2.140 nan 8.240 nan 0.000 0.522 91 G N 0.775 109.538 108.800 -0.063 0.000 2.179 91 G HA2 -0.154 3.807 3.960 0.001 0.000 0.220 91 G HA3 -0.154 3.807 3.960 0.001 0.000 0.220 91 G C 1.249 176.141 174.900 -0.014 0.000 0.990 91 G CA 0.306 45.399 45.100 -0.011 0.000 0.646 91 G HN 1.037 nan 8.290 nan 0.000 0.517 92 A N -0.205 122.539 122.820 -0.126 0.000 1.940 92 A HA 0.137 4.457 4.320 0.001 0.000 0.219 92 A C 1.680 179.288 177.584 0.041 0.000 1.176 92 A CA 2.166 54.113 52.037 -0.150 0.000 0.631 92 A CB -0.443 18.335 19.000 -0.370 0.000 0.814 92 A HN 0.818 nan 8.150 nan 0.000 0.446 93 Y N -0.380 119.979 120.300 0.097 0.000 2.583 93 Y HA 0.580 5.131 4.550 0.002 0.000 0.294 93 Y C 1.221 177.283 175.900 0.270 0.000 1.170 93 Y CA -1.111 57.080 58.100 0.151 0.000 1.265 93 Y CB -1.385 37.156 38.460 0.135 0.000 1.119 93 Y HN 0.313 nan 8.280 nan 0.000 0.522 94 A N 0.532 123.565 122.820 0.355 0.000 2.445 94 A HA 0.294 4.615 4.320 0.001 0.000 0.242 94 A C 0.358 178.137 177.584 0.324 0.000 1.075 94 A CA -0.379 51.887 52.037 0.382 0.000 0.777 94 A CB -0.064 19.077 19.000 0.235 0.000 1.013 94 A HN 0.354 nan 8.150 nan 0.000 0.493 95 I N 1.409 122.150 120.570 0.286 0.000 2.556 95 I HA 0.098 4.269 4.170 0.001 0.000 0.284 95 I C 1.389 177.590 176.117 0.141 0.000 1.114 95 I CA 0.760 62.138 61.300 0.129 0.000 1.418 95 I CB 1.131 39.152 38.000 0.036 0.000 1.394 95 I HN 0.852 nan 8.210 nan 0.000 0.552 96 T N 1.167 115.785 114.554 0.108 0.000 3.091 96 T HA 0.285 4.636 4.350 0.001 0.000 0.277 96 T C 0.001 174.745 174.700 0.073 0.000 0.996 96 T CA -0.429 61.727 62.100 0.092 0.000 0.897 96 T CB -0.064 68.855 68.868 0.084 0.000 1.109 96 T HN 0.761 nan 8.240 nan 0.000 0.534 97 E N -0.063 120.182 120.200 0.074 0.000 2.437 97 E HA 0.478 4.829 4.350 0.001 0.000 0.280 97 E C -2.061 174.583 176.600 0.073 0.000 1.044 97 E CA -1.060 55.376 56.400 0.059 0.000 0.826 97 E CB 0.387 30.109 29.700 0.037 0.000 1.358 97 E HN -0.098 nan 8.360 nan 0.000 0.459 98 D N -0.382 120.052 120.400 0.056 0.000 2.341 98 D HA 0.638 5.279 4.640 0.001 0.000 0.245 98 D C 0.296 176.618 176.300 0.038 0.000 1.106 98 D CA 1.005 55.045 54.000 0.066 0.000 0.905 98 D CB 1.451 42.273 40.800 0.037 0.000 1.202 98 D HN 0.817 nan 8.370 nan 0.000 0.426 99 G N -0.725 108.097 108.800 0.038 0.000 2.368 99 G HA2 0.145 4.106 3.960 0.001 0.000 0.269 99 G HA3 0.145 4.106 3.960 0.001 0.000 0.269 99 G C -1.511 173.365 174.900 -0.040 0.000 1.291 99 G CA -0.766 44.328 45.100 -0.010 0.000 0.903 99 G HN 0.367 nan 8.290 nan 0.000 0.483 100 V N 1.830 121.697 119.914 -0.079 0.000 2.389 100 V HA 0.336 4.457 4.120 0.001 0.000 0.264 100 V C 1.198 177.175 176.094 -0.194 0.000 1.049 100 V CA 0.183 62.415 62.300 -0.113 0.000 0.932 100 V CB 0.708 32.468 31.823 -0.105 0.000 1.011 100 V HN 0.690 nan 8.190 nan 0.000 0.475 101 F N 4.902 124.561 119.950 -0.484 0.000 2.187 101 F HA 0.450 4.977 4.527 0.001 0.000 0.295 101 F C 0.959 176.491 175.800 -0.446 0.000 1.091 101 F CA 0.842 58.436 58.000 -0.678 0.000 1.308 101 F CB 0.254 38.455 39.000 -1.332 0.000 1.030 101 F HN 0.524 nan 8.300 nan 0.000 0.487 102 A N -0.988 121.618 122.820 -0.357 0.000 2.610 102 A HA 0.628 4.949 4.320 0.001 0.000 0.291 102 A C -1.056 176.472 177.584 -0.094 0.000 1.086 102 A CA -0.392 51.440 52.037 -0.341 0.000 0.677 102 A CB 0.780 19.757 19.000 -0.038 0.000 1.278 102 A HN -0.007 nan 8.150 nan 0.000 0.414 103 T N 1.515 116.031 114.554 -0.064 0.000 2.890 103 T HA 0.499 4.850 4.350 0.001 0.000 0.295 103 T C -0.469 174.251 174.700 0.032 0.000 0.993 103 T CA -0.002 62.089 62.100 -0.014 0.000 0.979 103 T CB 0.373 69.207 68.868 -0.056 0.000 0.967 103 T HN 0.458 nan 8.240 nan 0.000 0.441 104 I N 3.051 123.662 120.570 0.067 0.000 2.441 104 I HA 0.291 4.461 4.170 0.001 0.000 0.287 104 I C -0.083 176.039 176.117 0.007 0.000 1.049 104 I CA -0.575 60.753 61.300 0.047 0.000 1.381 104 I CB 1.000 39.038 38.000 0.064 0.000 1.409 104 I HN 0.246 nan 8.210 nan 0.000 0.523 105 V N 6.652 126.557 119.914 -0.015 0.000 2.328 105 V HA 0.690 4.811 4.120 0.001 0.000 0.278 105 V C 0.209 176.290 176.094 -0.022 0.000 1.021 105 V CA -0.342 61.948 62.300 -0.016 0.000 0.838 105 V CB 1.020 32.831 31.823 -0.021 0.000 0.999 105 V HN 0.846 nan 8.190 nan 0.000 0.447 106 A N 4.793 127.608 122.820 -0.007 0.000 2.435 106 A HA 0.780 5.101 4.320 0.001 0.000 0.304 106 A C -0.631 176.963 177.584 0.016 0.000 1.064 106 A CA -0.857 51.180 52.037 -0.000 0.000 0.727 106 A CB 1.674 20.678 19.000 0.007 0.000 1.284 106 A HN 0.684 nan 8.150 nan 0.000 0.415 107 K N 1.935 122.348 120.400 0.022 0.000 2.211 107 K HA 0.533 4.853 4.320 0.001 0.000 0.275 107 K C -1.058 175.566 176.600 0.040 0.000 1.024 107 K CA -0.420 55.882 56.287 0.026 0.000 0.887 107 K CB 1.103 33.615 32.500 0.021 0.000 1.084 107 K HN 0.446 nan 8.250 nan 0.000 0.463 108 V N 5.987 125.924 119.914 0.037 0.000 2.439 108 V HA 0.059 4.180 4.120 0.001 0.000 0.271 108 V C 0.278 176.394 176.094 0.037 0.000 1.040 108 V CA -0.358 61.967 62.300 0.043 0.000 1.002 108 V CB 0.482 32.328 31.823 0.038 0.000 1.000 108 V HN 0.769 nan 8.190 nan 0.000 0.477 109 K N 3.565 123.990 120.400 0.041 0.000 2.524 109 K HA 0.070 4.391 4.320 0.001 0.000 0.279 109 K C 1.683 178.298 176.600 0.026 0.000 0.993 109 K CA 0.563 56.869 56.287 0.033 0.000 1.030 109 K CB 0.226 32.747 32.500 0.034 0.000 0.891 109 K HN 0.894 nan 8.250 nan 0.000 0.488 110 S N 2.750 118.462 115.700 0.021 0.000 2.402 110 S HA -0.137 4.334 4.470 0.001 0.000 0.233 110 S C 1.667 176.277 174.600 0.017 0.000 1.030 110 S CA 1.879 60.089 58.200 0.018 0.000 1.003 110 S CB -0.288 62.921 63.200 0.014 0.000 0.813 110 S HN 0.785 nan 8.310 nan 0.000 0.477 111 G N 0.014 108.825 108.800 0.018 0.000 3.434 111 G HA2 0.542 4.502 3.960 0.001 0.000 0.258 111 G HA3 0.542 4.502 3.960 0.001 0.000 0.258 111 G C 0.331 175.242 174.900 0.019 0.000 1.128 111 G CA 0.492 45.602 45.100 0.016 0.000 0.792 111 G HN 0.753 nan 8.290 nan 0.000 0.539 112 A N 1.689 124.523 122.820 0.023 0.000 2.462 112 A HA 0.549 4.870 4.320 0.001 0.000 0.243 112 A C -1.549 176.050 177.584 0.024 0.000 1.076 112 A CA -0.794 51.258 52.037 0.026 0.000 0.773 112 A CB 0.336 19.356 19.000 0.033 0.000 1.010 112 A HN 0.252 nan 8.150 nan 0.000 0.493 113 P HA 0.152 nan 4.420 nan 0.000 0.274 113 P C -0.676 176.639 177.300 0.025 0.000 1.237 113 P CA -0.561 62.552 63.100 0.022 0.000 0.793 113 P CB 0.544 32.257 31.700 0.022 0.000 0.977 114 N N -0.289 118.425 118.700 0.023 0.000 2.444 114 N HA 0.510 5.251 4.740 0.001 0.000 0.255 114 N C 0.766 176.292 175.510 0.027 0.000 1.255 114 N CA 0.862 53.926 53.050 0.024 0.000 0.933 114 N CB 0.054 38.553 38.487 0.020 0.000 1.143 114 N HN 0.827 nan 8.380 nan 0.000 0.453 115 G N -0.882 107.935 108.800 0.030 0.000 2.408 115 G HA2 -0.050 3.911 3.960 0.001 0.000 0.682 115 G HA3 -0.050 3.911 3.960 0.001 0.000 0.682 115 G C -1.478 173.447 174.900 0.041 0.000 1.303 115 G CA -0.957 44.163 45.100 0.033 0.000 0.966 115 G HN 0.546 nan 8.290 nan 0.000 0.560 116 L N 0.785 122.036 121.223 0.046 0.000 2.367 116 L HA 0.689 5.030 4.340 0.001 0.000 0.275 116 L C 0.841 177.751 176.870 0.066 0.000 1.129 116 L CA 0.412 55.286 54.840 0.058 0.000 0.839 116 L CB 1.433 43.529 42.059 0.062 0.000 1.133 116 L HN 0.922 nan 8.230 nan 0.000 0.453 117 S N 4.324 120.070 115.700 0.078 0.000 2.448 117 S HA 0.535 5.006 4.470 0.001 0.000 0.320 117 S C -0.567 174.103 174.600 0.118 0.000 1.071 117 S CA -0.745 57.509 58.200 0.091 0.000 1.113 117 S CB 0.445 63.702 63.200 0.095 0.000 0.972 117 S HN 0.445 nan 8.310 nan 0.000 0.465 118 V N 6.877 126.867 119.914 0.125 0.000 2.583 118 V HA 0.383 4.504 4.120 0.001 0.000 0.287 118 V C 0.143 176.366 176.094 0.215 0.000 1.051 118 V CA -0.282 62.112 62.300 0.157 0.000 1.010 118 V CB 1.062 32.969 31.823 0.140 0.000 0.988 118 V HN 0.782 nan 8.190 nan 0.000 0.478 119 I N 5.066 125.792 120.570 0.258 0.000 2.405 119 I HA 0.397 4.568 4.170 0.001 0.000 0.280 119 I C 0.059 176.467 176.117 0.486 0.000 1.027 119 I CA -0.216 61.299 61.300 0.358 0.000 1.161 119 I CB 0.943 39.113 38.000 0.282 0.000 1.300 119 I HN 0.556 nan 8.210 nan 0.000 0.463 120 K N 6.066 126.742 120.400 0.460 0.000 2.182 120 K HA 0.377 4.698 4.320 0.001 0.000 0.262 120 K C -0.599 176.091 176.600 0.150 0.000 0.957 120 K CA -0.742 55.752 56.287 0.345 0.000 0.842 120 K CB 1.510 34.117 32.500 0.177 0.000 1.099 120 K HN 0.316 nan 8.250 nan 0.000 0.438 121 F N 4.684 124.431 119.950 -0.339 0.000 2.578 121 F HA 0.028 4.556 4.527 0.001 0.000 0.376 121 F C 0.289 175.809 175.800 -0.467 0.000 1.085 121 F CA 0.227 57.641 58.000 -0.976 0.000 1.260 121 F CB 0.643 39.222 39.000 -0.701 0.000 1.095 121 F HN 0.305 nan 8.300 nan 0.000 0.573 122 V N 3.680 122.843 119.914 -1.251 0.000 2.854 122 V HA 0.213 4.334 4.120 0.001 0.000 0.236 122 V C -0.094 175.265 176.094 -1.225 0.000 1.157 122 V CA 0.648 62.414 62.300 -0.889 0.000 1.187 122 V CB 0.069 31.662 31.823 -0.383 0.000 0.949 122 V HN 0.803 nan 8.190 nan 0.000 0.488 123 E N -1.194 118.214 120.200 -1.320 0.000 2.380 123 E HA 0.466 4.817 4.350 0.001 0.000 0.281 123 E C -2.082 174.331 176.600 -0.311 0.000 0.999 123 E CA -0.282 55.664 56.400 -0.757 0.000 0.800 123 E CB 2.765 32.279 29.700 -0.311 0.000 1.228 123 E HN -0.027 nan 8.360 nan 0.000 0.436 124 V N 3.192 123.116 119.914 0.016 0.000 2.628 124 V HA 0.810 4.931 4.120 0.001 0.000 0.306 124 V C 0.271 176.491 176.094 0.210 0.000 1.045 124 V CA 0.536 62.973 62.300 0.229 0.000 0.905 124 V CB 1.417 33.412 31.823 0.287 0.000 0.997 124 V HN 0.805 nan 8.190 nan 0.000 0.436 125 G N 4.384 113.345 108.800 0.267 0.000 2.756 125 G HA2 0.494 4.455 3.960 0.001 0.000 0.203 125 G HA3 0.494 4.455 3.960 0.001 0.000 0.203 125 G C 0.496 175.535 174.900 0.231 0.000 2.015 125 G CA 0.143 45.359 45.100 0.193 0.000 0.835 125 G HN 1.190 nan 8.290 nan 0.000 0.648 126 G N -1.470 107.468 108.800 0.230 0.000 2.451 126 G HA2 0.501 4.462 3.960 0.001 0.000 0.303 126 G HA3 0.501 4.462 3.960 0.001 0.000 0.303 126 G C -1.748 173.353 174.900 0.335 0.000 1.166 126 G CA -0.493 44.746 45.100 0.232 0.000 0.884 126 G HN 0.321 nan 8.290 nan 0.000 0.514 127 F N 0.757 120.801 119.950 0.157 0.000 3.397 127 F HA 0.543 5.071 4.527 0.001 0.000 0.406 127 F C -0.053 175.803 175.800 0.092 0.000 1.166 127 F CA -0.862 57.224 58.000 0.143 0.000 1.322 127 F CB 0.675 39.741 39.000 0.110 0.000 2.322 127 F HN 0.759 nan 8.300 nan 0.000 0.709 128 A N 3.662 126.599 122.820 0.195 0.000 2.384 128 A HA 0.703 5.024 4.320 0.001 0.000 0.312 128 A C -0.555 177.117 177.584 0.146 0.000 1.113 128 A CA -0.774 51.363 52.037 0.166 0.000 0.779 128 A CB 1.280 20.350 19.000 0.117 0.000 1.307 128 A HN 0.748 nan 8.150 nan 0.000 0.436 129 N N 0.303 119.078 118.700 0.126 0.000 2.418 129 N HA 0.074 4.814 4.740 0.001 0.000 0.283 129 N C -0.053 175.513 175.510 0.093 0.000 1.267 129 N CA -0.762 52.355 53.050 0.112 0.000 0.975 129 N CB 0.378 38.919 38.487 0.091 0.000 1.167 129 N HN 0.479 nan 8.380 nan 0.000 0.581 130 N N -0.238 118.513 118.700 0.084 0.000 2.520 130 N HA -0.072 4.669 4.740 0.001 0.000 0.185 130 N C -0.127 175.412 175.510 0.048 0.000 1.068 130 N CA 0.688 53.778 53.050 0.066 0.000 0.911 130 N CB -0.341 38.184 38.487 0.062 0.000 0.961 130 N HN 0.501 nan 8.380 nan 0.000 0.446 131 D N 0.391 120.820 120.400 0.048 0.000 2.340 131 D HA 0.130 4.770 4.640 0.001 0.000 0.220 131 D C 0.774 177.098 176.300 0.040 0.000 1.039 131 D CA -0.050 53.973 54.000 0.038 0.000 0.866 131 D CB 0.210 41.031 40.800 0.035 0.000 0.913 131 D HN 0.130 nan 8.370 nan 0.000 0.523 132 L N -0.473 120.780 121.223 0.050 0.000 4.040 132 L HA -0.205 4.136 4.340 0.001 0.000 0.410 132 L C -0.387 176.517 176.870 0.057 0.000 1.187 132 L CA -0.036 54.835 54.840 0.053 0.000 0.956 132 L CB -1.989 40.093 42.059 0.039 0.000 2.022 132 L HN -0.107 nan 8.230 nan 0.000 0.897 133 V N 0.861 120.811 119.914 0.060 0.000 2.432 133 V HA 0.228 4.348 4.120 0.001 0.000 0.275 133 V C 0.992 177.133 176.094 0.079 0.000 1.043 133 V CA -0.574 61.761 62.300 0.058 0.000 0.925 133 V CB 1.591 33.441 31.823 0.046 0.000 0.985 133 V HN 0.074 nan 8.190 nan 0.000 0.466 134 E N 4.099 124.347 120.200 0.080 0.000 2.415 134 E HA 0.113 4.464 4.350 0.001 0.000 0.263 134 E C -0.260 176.391 176.600 0.085 0.000 0.995 134 E CA -0.047 56.416 56.400 0.104 0.000 0.915 134 E CB 0.568 30.323 29.700 0.091 0.000 0.951 134 E HN 0.488 nan 8.360 nan 0.000 0.449 135 Q N 0.936 120.802 119.800 0.110 0.000 2.226 135 Q HA 0.364 4.705 4.340 0.001 0.000 0.256 135 Q C 0.227 176.194 176.000 -0.054 0.000 0.962 135 Q CA -0.522 55.302 55.803 0.037 0.000 0.887 135 Q CB 0.952 29.731 28.738 0.068 0.000 1.282 135 Q HN 0.485 nan 8.270 nan 0.000 0.449 136 K N 0.597 120.938 120.400 -0.099 0.000 2.270 136 K HA 0.486 4.807 4.320 0.001 0.000 0.276 136 K C 0.235 176.660 176.600 -0.292 0.000 1.023 136 K CA -0.225 55.976 56.287 -0.143 0.000 0.955 136 K CB 0.002 32.436 32.500 -0.110 0.000 0.975 136 K HN 0.760 nan 8.250 nan 0.000 0.471 137 T N -2.914 111.435 114.554 -0.342 0.000 2.901 137 T HA 0.789 5.140 4.350 0.001 0.000 0.293 137 T C -0.279 174.156 174.700 -0.442 0.000 1.084 137 T CA -0.076 61.675 62.100 -0.581 0.000 1.008 137 T CB 1.662 70.056 68.868 -0.790 0.000 1.170 137 T HN 1.272 nan 8.240 nan 0.000 0.509 138 Q N 0.920 120.368 119.800 -0.587 0.000 2.275 138 Q HA 0.633 4.974 4.340 0.001 0.000 0.258 138 Q C -1.669 173.867 176.000 -0.774 0.000 0.960 138 Q CA -0.903 54.582 55.803 -0.531 0.000 0.801 138 Q CB 1.152 29.699 28.738 -0.319 0.000 1.302 138 Q HN 0.708 nan 8.270 nan 0.000 0.433 139 F N 1.451 120.804 119.950 -0.996 0.000 2.422 139 F HA 0.873 5.401 4.527 0.001 0.000 0.333 139 F C -0.150 175.105 175.800 -0.909 0.000 1.095 139 F CA -1.142 56.305 58.000 -0.921 0.000 1.038 139 F CB 1.536 39.602 39.000 -1.557 0.000 1.156 139 F HN 0.600 nan 8.300 nan 0.000 0.483 140 F N 0.960 120.947 119.950 0.063 0.000 2.546 140 F HA 0.415 4.943 4.527 0.001 0.000 0.320 140 F C -0.127 175.852 175.800 0.298 0.000 1.076 140 F CA -1.167 56.902 58.000 0.116 0.000 0.928 140 F CB 1.141 40.163 39.000 0.035 0.000 1.189 140 F HN 0.315 nan 8.300 nan 0.000 0.465 141 D N 0.428 121.083 120.400 0.425 0.000 2.348 141 D HA 0.588 5.229 4.640 0.001 0.000 0.249 141 D C 0.390 176.873 176.300 0.306 0.000 1.110 141 D CA -0.040 54.215 54.000 0.425 0.000 0.967 141 D CB 1.560 42.546 40.800 0.310 0.000 1.139 141 D HN 0.730 nan 8.370 nan 0.000 0.466 142 G N -1.899 107.060 108.800 0.266 0.000 3.003 142 G HA2 0.729 4.690 3.960 0.001 0.000 0.243 142 G HA3 0.729 4.690 3.960 0.001 0.000 0.243 142 G C -0.294 174.703 174.900 0.161 0.000 1.176 142 G CA -0.008 45.194 45.100 0.171 0.000 0.812 142 G HN 0.801 nan 8.290 nan 0.000 0.584 143 G N -2.454 106.421 108.800 0.125 0.000 2.302 143 G HA2 0.474 4.434 3.960 0.001 0.000 0.264 143 G HA3 0.474 4.434 3.960 0.001 0.000 0.264 143 G C -1.900 173.055 174.900 0.092 0.000 1.335 143 G CA 0.210 45.384 45.100 0.123 0.000 0.982 143 G HN 1.454 nan 8.290 nan 0.000 0.473 144 V N 1.124 121.091 119.914 0.088 0.000 2.531 144 V HA 0.570 4.691 4.120 0.001 0.000 0.301 144 V C -0.468 175.663 176.094 0.061 0.000 1.034 144 V CA -0.988 61.353 62.300 0.068 0.000 0.865 144 V CB 1.713 33.576 31.823 0.067 0.000 0.995 144 V HN 0.743 nan 8.190 nan 0.000 0.424 145 N N 4.135 122.865 118.700 0.050 0.000 2.521 145 N HA 0.241 4.981 4.740 0.001 0.000 0.236 145 N C -0.533 174.999 175.510 0.037 0.000 1.067 145 N CA -0.099 52.977 53.050 0.044 0.000 0.939 145 N CB 1.111 39.621 38.487 0.038 0.000 1.201 145 N HN 0.431 nan 8.380 nan 0.000 0.511 146 V N 2.388 122.325 119.914 0.039 0.000 2.521 146 V HA 0.490 4.610 4.120 0.001 0.000 0.286 146 V C 1.274 177.384 176.094 0.027 0.000 1.034 146 V CA -0.052 62.268 62.300 0.033 0.000 1.045 146 V CB 0.508 32.352 31.823 0.035 0.000 0.974 146 V HN 0.677 nan 8.190 nan 0.000 0.480 147 G N 0.000 108.814 108.800 0.023 0.000 5.446 147 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 147 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 147 G CA 0.000 45.112 45.100 0.020 0.000 0.502 147 G HN 0.000 nan 8.290 nan 0.000 0.925