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 2x45_1_B DATA FIRST_RESID 16 DATA SEQUENCE MDDcSGKTDA WTSIKGPKTG GYWLKQTTKT GENEcTYVKG TDFKENTKTA DATA SEQUENCE TYTYGYKDAS GKLTKTTGTA TAKGSDIVVG SDTSTVIYTD GKTcDVVKHG DATA SEQUENCE GHTELWVHSS KTSGGYNNcc DKKFTETRGS TPANEVYKKc PGMP 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 16 M HA 0.000 nan 4.480 nan 0.000 0.227 16 M C 0.000 176.312 176.300 0.020 0.000 1.140 16 M CA 0.000 55.305 55.300 0.008 0.000 0.988 16 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 17 D N 0.035 120.451 120.400 0.026 0.000 2.123 17 D HA -0.090 4.551 4.640 0.002 0.000 0.196 17 D C 0.991 177.323 176.300 0.055 0.000 0.992 17 D CA 2.137 56.159 54.000 0.036 0.000 0.833 17 D CB 0.247 41.066 40.800 0.031 0.000 0.954 17 D HN 0.781 nan 8.370 nan 0.000 0.455 18 D N -0.629 119.806 120.400 0.058 0.000 2.371 18 D HA -0.017 4.624 4.640 0.002 0.000 0.221 18 D C 1.032 177.426 176.300 0.157 0.000 0.986 18 D CA 0.257 54.314 54.000 0.095 0.000 0.899 18 D CB -0.168 40.682 40.800 0.085 0.000 0.902 18 D HN 0.284 nan 8.370 nan 0.000 0.530 19 c N 0.528 119.183 118.600 0.092 0.000 2.626 19 c HA 0.166 4.738 4.570 0.002 0.000 0.266 19 c C 1.242 175.443 174.090 0.184 0.000 1.317 19 c CA -0.473 55.895 56.329 0.066 0.000 1.716 19 c CB -1.282 41.163 42.510 -0.107 0.000 1.819 19 c HN 0.200 nan 8.230 nan 0.000 0.578 20 S N -0.417 115.371 115.700 0.147 0.000 2.537 20 S HA 0.598 5.070 4.470 0.002 0.000 0.301 20 S C 0.682 175.351 174.600 0.115 0.000 1.092 20 S CA 0.563 58.837 58.200 0.122 0.000 1.048 20 S CB 1.423 64.667 63.200 0.073 0.000 1.053 20 S HN 1.148 nan 8.310 nan 0.000 0.501 21 G N 1.432 110.287 108.800 0.093 0.000 2.153 21 G HA2 -0.201 3.760 3.960 0.002 0.000 0.252 21 G HA3 -0.201 3.760 3.960 0.002 0.000 0.252 21 G C -0.122 174.801 174.900 0.039 0.000 0.994 21 G CA 0.079 45.214 45.100 0.058 0.000 0.698 21 G HN 0.661 nan 8.290 nan 0.000 0.521 22 K N 1.251 121.678 120.400 0.045 0.000 2.457 22 K HA 0.374 4.695 4.320 0.002 0.000 0.226 22 K C 1.115 177.645 176.600 -0.116 0.000 1.114 22 K CA 0.450 56.694 56.287 -0.072 0.000 1.089 22 K CB 0.471 32.859 32.500 -0.187 0.000 1.739 22 K HN 0.523 nan 8.250 nan 0.000 0.473 23 T N -3.311 111.211 114.554 -0.054 0.000 3.182 23 T HA 0.065 4.417 4.350 0.002 0.000 0.277 23 T C 0.152 174.828 174.700 -0.039 0.000 1.013 23 T CA -0.551 61.527 62.100 -0.036 0.000 0.900 23 T CB -0.042 68.827 68.868 0.003 0.000 1.098 23 T HN 0.094 nan 8.240 nan 0.000 0.543 24 D N 1.372 121.740 120.400 -0.053 0.000 2.338 24 D HA 0.561 5.203 4.640 0.002 0.000 0.255 24 D C 1.412 177.697 176.300 -0.024 0.000 1.237 24 D CA 0.064 54.052 54.000 -0.020 0.000 0.883 24 D CB 0.987 41.782 40.800 -0.008 0.000 1.087 24 D HN 0.214 nan 8.370 nan 0.000 0.485 25 A N 5.293 128.117 122.820 0.005 0.000 1.933 25 A HA -0.152 4.170 4.320 0.002 0.000 0.218 25 A C 1.987 179.613 177.584 0.071 0.000 1.175 25 A CA 0.724 52.761 52.037 -0.001 0.000 0.628 25 A CB -0.950 18.049 19.000 -0.001 0.000 0.814 25 A HN 0.904 nan 8.150 nan 0.000 0.444 26 W N 0.903 122.146 121.300 -0.096 0.000 2.381 26 W HA -0.170 4.490 4.660 -0.000 0.000 0.301 26 W C 1.812 178.274 176.519 -0.095 0.000 1.205 26 W CA 1.720 59.016 57.345 -0.082 0.000 1.285 26 W CB -0.283 29.140 29.460 -0.061 0.000 1.133 26 W HN 0.361 nan 8.180 nan 0.000 0.521 27 T N 0.135 114.594 114.554 -0.159 0.000 2.699 27 T HA -0.286 4.065 4.350 0.002 0.000 0.268 27 T C 1.956 176.480 174.700 -0.295 0.000 1.036 27 T CA 2.045 63.971 62.100 -0.290 0.000 1.147 27 T CB -0.686 68.077 68.868 -0.175 0.000 0.862 27 T HN 0.183 nan 8.240 nan 0.000 0.446 28 S N 0.407 115.972 115.700 -0.226 0.000 2.355 28 S HA -0.021 4.450 4.470 0.002 0.000 0.222 28 S C 2.066 176.491 174.600 -0.293 0.000 1.031 28 S CA 0.814 58.855 58.200 -0.265 0.000 0.993 28 S CB -0.480 62.578 63.200 -0.236 0.000 0.859 28 S HN 0.458 nan 8.310 nan 0.000 0.453 29 I N 1.252 121.702 120.570 -0.200 0.000 2.163 29 I HA -0.232 3.939 4.170 0.002 0.000 0.243 29 I C 2.614 178.695 176.117 -0.061 0.000 1.085 29 I CA 1.465 62.722 61.300 -0.072 0.000 1.347 29 I CB -0.282 37.736 38.000 0.029 0.000 1.044 29 I HN 0.293 nan 8.210 nan 0.000 0.408 30 K N 0.578 120.713 120.400 -0.442 0.000 2.025 30 K HA -0.023 4.298 4.320 0.002 0.000 0.207 30 K C 1.430 177.756 176.600 -0.456 0.000 1.049 30 K CA 0.859 56.665 56.287 -0.802 0.000 0.933 30 K CB -0.508 31.320 32.500 -1.120 0.000 0.714 30 K HN 0.501 nan 8.250 nan 0.000 0.438 31 G N 1.067 109.710 108.800 -0.261 0.000 2.594 31 G HA2 -0.276 3.685 3.960 0.002 0.000 0.297 31 G HA3 -0.276 3.685 3.960 0.002 0.000 0.297 31 G C -1.834 172.941 174.900 -0.208 0.000 1.273 31 G CA 0.400 45.468 45.100 -0.054 0.000 0.974 31 G HN 0.211 nan 8.290 nan 0.000 0.552 32 P HA 0.164 nan 4.420 nan 0.000 0.253 32 P C 0.378 177.558 177.300 -0.200 0.000 1.260 32 P CA 0.993 63.955 63.100 -0.230 0.000 0.800 32 P CB 0.075 31.591 31.700 -0.306 0.000 1.162 33 K N -2.117 118.140 120.400 -0.238 0.000 3.391 33 K HA -0.112 4.209 4.320 0.002 0.000 0.307 33 K C 0.245 176.906 176.600 0.103 0.000 1.304 33 K CA 0.954 57.102 56.287 -0.232 0.000 0.904 33 K CB -2.308 29.969 32.500 -0.372 0.000 1.293 33 K HN 0.313 nan 8.250 nan 0.000 0.470 34 T N -1.349 113.272 114.554 0.111 0.000 2.883 34 T HA 0.627 4.979 4.350 0.002 0.000 0.296 34 T C 0.223 175.065 174.700 0.236 0.000 1.117 34 T CA 0.824 63.014 62.100 0.151 0.000 1.006 34 T CB 1.982 70.904 68.868 0.090 0.000 1.191 34 T HN 0.665 nan 8.240 nan 0.000 0.508 35 G N 0.966 109.850 108.800 0.139 0.000 2.569 35 G HA2 0.290 4.252 3.960 0.002 0.000 0.259 35 G HA3 0.290 4.252 3.960 0.002 0.000 0.259 35 G C 0.202 175.079 174.900 -0.037 0.000 1.263 35 G CA -0.007 45.100 45.100 0.012 0.000 0.928 35 G HN 1.668 nan 8.290 nan 0.000 0.572 36 G N -2.885 105.736 108.800 -0.298 0.000 2.663 36 G HA2 0.708 4.669 3.960 0.002 0.000 0.299 36 G HA3 0.708 4.669 3.960 0.002 0.000 0.299 36 G C -1.809 172.838 174.900 -0.422 0.000 1.372 36 G CA -0.478 44.495 45.100 -0.212 0.000 0.781 36 G HN 0.987 nan 8.290 nan 0.000 0.491 37 Y N -1.019 119.150 120.300 -0.218 0.000 2.446 37 Y HA 0.598 5.149 4.550 0.001 0.000 0.345 37 Y C -0.735 175.171 175.900 0.010 0.000 0.984 37 Y CA -0.594 57.488 58.100 -0.029 0.000 1.058 37 Y CB 2.225 40.781 38.460 0.159 0.000 1.220 37 Y HN 0.539 nan 8.280 nan 0.000 0.455 38 W N 3.951 125.451 121.300 0.333 0.000 2.551 38 W HA 0.505 5.166 4.660 0.002 0.000 0.330 38 W C -0.903 175.596 176.519 -0.032 0.000 1.063 38 W CA -0.931 56.545 57.345 0.218 0.000 1.222 38 W CB 1.111 30.594 29.460 0.038 0.000 1.349 38 W HN 0.227 nan 8.180 nan 0.000 0.536 39 L N 4.446 125.517 121.223 -0.253 0.000 2.456 39 L HA 0.103 4.444 4.340 0.002 0.000 0.277 39 L C 1.211 177.895 176.870 -0.309 0.000 1.124 39 L CA 0.553 54.850 54.840 -0.904 0.000 0.880 39 L CB 0.271 41.636 42.059 -1.157 0.000 1.192 39 L HN 0.667 nan 8.230 nan 0.000 0.463 40 K N 3.557 123.767 120.400 -0.316 0.000 2.099 40 K HA 0.140 4.461 4.320 0.002 0.000 0.203 40 K C -0.058 176.422 176.600 -0.201 0.000 1.047 40 K CA 0.686 56.862 56.287 -0.185 0.000 0.963 40 K CB 0.310 32.674 32.500 -0.225 0.000 0.759 40 K HN 0.773 nan 8.250 nan 0.000 0.451 41 Q N -0.226 119.369 119.800 -0.341 0.000 2.379 41 Q HA 0.282 4.623 4.340 0.002 0.000 0.278 41 Q C -1.547 174.340 176.000 -0.188 0.000 1.068 41 Q CA -0.748 54.896 55.803 -0.264 0.000 0.816 41 Q CB 2.578 31.083 28.738 -0.388 0.000 1.387 41 Q HN 0.074 nan 8.270 nan 0.000 0.413 42 T N -1.194 113.383 114.554 0.037 0.000 2.894 42 T HA 0.294 4.646 4.350 0.002 0.000 0.309 42 T C 0.574 175.385 174.700 0.186 0.000 1.208 42 T CA -0.113 62.069 62.100 0.136 0.000 1.016 42 T CB 1.499 70.360 68.868 -0.012 0.000 1.192 42 T HN 0.725 nan 8.240 nan 0.000 0.491 43 T N 0.234 114.917 114.554 0.215 0.000 3.055 43 T HA 0.187 4.539 4.350 0.002 0.000 0.265 43 T C 0.820 175.556 174.700 0.061 0.000 1.111 43 T CA 0.385 62.597 62.100 0.188 0.000 1.118 43 T CB -0.163 68.876 68.868 0.285 0.000 0.909 43 T HN 0.524 nan 8.240 nan 0.000 0.501 44 K N 3.105 123.340 120.400 -0.276 0.000 2.350 44 K HA 0.200 4.521 4.320 0.002 0.000 0.279 44 K C 0.179 176.671 176.600 -0.179 0.000 1.027 44 K CA -0.241 55.715 56.287 -0.551 0.000 0.969 44 K CB 0.514 32.588 32.500 -0.710 0.000 0.954 44 K HN 0.394 nan 8.250 nan 0.000 0.474 45 T N 0.405 114.898 114.554 -0.102 0.000 2.922 45 T HA 0.393 4.744 4.350 0.002 0.000 0.285 45 T C 0.913 175.579 174.700 -0.057 0.000 1.005 45 T CA -0.110 61.961 62.100 -0.048 0.000 1.061 45 T CB 1.443 70.305 68.868 -0.010 0.000 1.007 45 T HN 0.819 nan 8.240 nan 0.000 0.502 46 G N 0.711 109.485 108.800 -0.043 0.000 2.198 46 G HA2 -0.242 3.719 3.960 0.002 0.000 0.260 46 G HA3 -0.242 3.719 3.960 0.002 0.000 0.260 46 G C -0.117 174.743 174.900 -0.067 0.000 1.025 46 G CA 0.371 45.444 45.100 -0.045 0.000 0.769 46 G HN 1.122 nan 8.290 nan 0.000 0.507 47 E N 0.718 120.872 120.200 -0.075 0.000 2.383 47 E HA 0.309 4.660 4.350 0.002 0.000 0.264 47 E C 0.708 177.255 176.600 -0.088 0.000 1.050 47 E CA -0.611 55.736 56.400 -0.089 0.000 0.896 47 E CB 0.299 29.946 29.700 -0.088 0.000 0.982 47 E HN 0.277 nan 8.360 nan 0.000 0.424 48 N N 3.346 121.967 118.700 -0.132 0.000 2.483 48 N HA -0.002 4.740 4.740 0.002 0.000 0.264 48 N C -0.488 175.027 175.510 0.008 0.000 1.197 48 N CA 0.201 53.168 53.050 -0.138 0.000 0.927 48 N CB 0.458 38.688 38.487 -0.429 0.000 1.065 48 N HN 0.517 nan 8.380 nan 0.000 0.461 49 E N 0.297 120.524 120.200 0.045 0.000 2.398 49 E HA 0.035 4.386 4.350 0.002 0.000 0.263 49 E C 0.156 176.853 176.600 0.162 0.000 1.046 49 E CA -0.053 56.382 56.400 0.058 0.000 0.908 49 E CB 0.436 30.143 29.700 0.011 0.000 0.963 49 E HN 0.592 nan 8.360 nan 0.000 0.431 50 c N 2.270 120.958 118.600 0.147 0.000 4.432 50 c HA -0.143 4.428 4.570 0.002 0.000 0.294 50 c C 0.667 175.130 174.090 0.621 0.000 1.398 50 c CA 0.365 56.892 56.329 0.330 0.000 1.988 50 c CB -3.211 39.414 42.510 0.192 0.000 1.251 50 c HN 0.712 nan 8.230 nan 0.000 0.791 51 T N 1.071 115.882 114.554 0.428 0.000 2.908 51 T HA 0.353 4.705 4.350 0.002 0.000 0.301 51 T C -0.339 174.645 174.700 0.474 0.000 1.019 51 T CA 1.144 63.473 62.100 0.381 0.000 1.152 51 T CB 0.246 69.204 68.868 0.151 0.000 0.966 51 T HN 0.775 nan 8.240 nan 0.000 0.540 52 Y N 0.849 121.336 120.300 0.311 0.000 2.625 52 Y HA 0.742 5.293 4.550 0.002 0.000 0.338 52 Y C -1.005 174.989 175.900 0.157 0.000 1.123 52 Y CA -1.653 56.522 58.100 0.125 0.000 1.046 52 Y CB 0.993 39.138 38.460 -0.526 0.000 1.299 52 Y HN 0.481 nan 8.280 nan 0.000 0.464 53 V N -0.202 119.736 119.914 0.040 0.000 3.078 53 V HA 0.808 4.930 4.120 0.002 0.000 0.311 53 V C -1.343 174.623 176.094 -0.213 0.000 1.138 53 V CA -1.268 60.849 62.300 -0.305 0.000 1.007 53 V CB 1.932 33.318 31.823 -0.729 0.000 1.045 53 V HN 1.028 nan 8.190 nan 0.000 0.432 54 K N 1.724 121.921 120.400 -0.339 0.000 2.615 54 K HA 0.686 5.007 4.320 0.002 0.000 0.249 54 K C -0.209 176.282 176.600 -0.183 0.000 0.977 54 K CA -0.066 56.124 56.287 -0.162 0.000 0.833 54 K CB 1.730 34.212 32.500 -0.030 0.000 1.208 54 K HN 1.345 nan 8.250 nan 0.000 0.443 55 G N 1.909 110.719 108.800 0.018 0.000 2.395 55 G HA2 0.526 4.488 3.960 0.002 0.000 0.283 55 G HA3 0.526 4.488 3.960 0.002 0.000 0.283 55 G C -0.524 174.297 174.900 -0.131 0.000 1.178 55 G CA -0.267 44.910 45.100 0.128 0.000 0.837 55 G HN 0.627 nan 8.290 nan 0.000 0.518 56 T N -1.651 112.603 114.554 -0.500 0.000 2.864 56 T HA 0.482 4.833 4.350 0.002 0.000 0.299 56 T C -0.843 173.413 174.700 -0.740 0.000 1.166 56 T CA -0.659 61.112 62.100 -0.548 0.000 1.007 56 T CB 1.896 70.658 68.868 -0.176 0.000 1.219 56 T HN 0.473 nan 8.240 nan 0.000 0.506 57 D N 0.409 120.560 120.400 -0.414 0.000 2.904 57 D HA -0.136 4.505 4.640 0.002 0.000 0.231 57 D C -0.915 175.280 176.300 -0.175 0.000 1.185 57 D CA 0.754 54.646 54.000 -0.180 0.000 0.783 57 D CB -1.382 39.359 40.800 -0.097 0.000 0.961 57 D HN 0.522 nan 8.370 nan 0.000 0.409 58 F N 0.808 120.840 119.950 0.136 0.000 2.504 58 F HA 0.171 4.700 4.527 0.004 0.000 0.369 58 F C 1.558 177.521 175.800 0.271 0.000 1.082 58 F CA -0.014 58.130 58.000 0.239 0.000 1.216 58 F CB 0.669 39.745 39.000 0.127 0.000 1.108 58 F HN -0.305 nan 8.300 nan 0.000 0.554 59 K N 4.120 124.793 120.400 0.454 0.000 2.389 59 K HA 0.173 4.494 4.320 0.002 0.000 0.261 59 K C 0.680 177.377 176.600 0.161 0.000 1.014 59 K CA -0.348 56.074 56.287 0.225 0.000 0.920 59 K CB 1.308 33.849 32.500 0.068 0.000 1.149 59 K HN 0.576 nan 8.250 nan 0.000 0.444 60 E N 1.553 121.891 120.200 0.231 0.000 2.153 60 E HA -0.182 4.169 4.350 0.002 0.000 0.194 60 E C 1.303 177.838 176.600 -0.109 0.000 0.988 60 E CA 1.035 57.519 56.400 0.139 0.000 0.811 60 E CB 0.227 30.053 29.700 0.211 0.000 0.746 60 E HN 0.566 nan 8.360 nan 0.000 0.466 61 N N 0.890 119.553 118.700 -0.062 0.000 2.166 61 N HA -0.133 4.609 4.740 0.002 0.000 0.186 61 N C 1.626 177.039 175.510 -0.162 0.000 1.019 61 N CA 2.096 55.092 53.050 -0.091 0.000 0.856 61 N CB -0.699 37.761 38.487 -0.045 0.000 0.993 61 N HN 0.171 nan 8.380 nan 0.000 0.426 62 T N -3.753 110.677 114.554 -0.207 0.000 3.054 62 T HA 0.267 4.618 4.350 0.002 0.000 0.255 62 T C 0.225 174.671 174.700 -0.423 0.000 1.035 62 T CA -0.476 61.479 62.100 -0.241 0.000 0.941 62 T CB -0.082 68.692 68.868 -0.158 0.000 1.026 62 T HN 0.191 nan 8.240 nan 0.000 0.533 63 K N 2.349 122.287 120.400 -0.769 0.000 3.257 63 K HA -0.152 4.170 4.320 0.002 0.000 0.270 63 K C -0.250 175.840 176.600 -0.851 0.000 0.984 63 K CA 0.857 56.213 56.287 -1.552 0.000 0.739 63 K CB -2.317 29.430 32.500 -1.255 0.000 1.351 63 K HN 0.807 nan 8.250 nan 0.000 0.463 64 T N -2.761 111.523 114.554 -0.449 0.000 2.907 64 T HA 0.834 5.185 4.350 0.002 0.000 0.292 64 T C -0.510 174.316 174.700 0.209 0.000 1.043 64 T CA -0.455 61.612 62.100 -0.056 0.000 1.003 64 T CB 2.589 71.408 68.868 -0.082 0.000 1.084 64 T HN 0.347 nan 8.240 nan 0.000 0.483 65 A N 1.155 124.070 122.820 0.158 0.000 2.515 65 A HA 0.772 5.093 4.320 0.002 0.000 0.296 65 A C 0.032 177.609 177.584 -0.013 0.000 1.094 65 A CA -0.969 51.103 52.037 0.058 0.000 0.718 65 A CB 1.256 20.301 19.000 0.075 0.000 1.307 65 A HN 0.884 nan 8.150 nan 0.000 0.408 66 T N 1.679 116.188 114.554 -0.075 0.000 2.870 66 T HA 0.377 4.728 4.350 0.002 0.000 0.300 66 T C -1.212 173.575 174.700 0.145 0.000 0.989 66 T CA 1.111 63.212 62.100 0.000 0.000 1.139 66 T CB -0.271 68.566 68.868 -0.052 0.000 0.920 66 T HN 0.347 nan 8.240 nan 0.000 0.537 67 Y N 2.045 122.342 120.300 -0.005 0.000 2.326 67 Y HA 0.337 4.888 4.550 0.002 0.000 0.331 67 Y C 0.340 176.316 175.900 0.126 0.000 0.962 67 Y CA -1.062 57.071 58.100 0.054 0.000 1.167 67 Y CB 1.432 39.927 38.460 0.059 0.000 1.148 67 Y HN 0.562 nan 8.280 nan 0.000 0.463 68 T N 6.466 121.076 114.554 0.092 0.000 2.767 68 T HA 0.521 4.872 4.350 0.002 0.000 0.284 68 T C -1.238 173.461 174.700 -0.001 0.000 0.973 68 T CA -0.361 61.763 62.100 0.040 0.000 0.996 68 T CB 0.109 69.006 68.868 0.048 0.000 0.927 68 T HN 0.473 nan 8.240 nan 0.000 0.456 69 Y N 0.467 120.623 120.300 -0.241 0.000 2.597 69 Y HA 0.896 5.448 4.550 0.002 0.000 0.340 69 Y C -0.009 175.516 175.900 -0.624 0.000 1.097 69 Y CA -1.090 56.633 58.100 -0.627 0.000 1.037 69 Y CB 1.271 39.532 38.460 -0.332 0.000 1.305 69 Y HN 0.913 nan 8.280 nan 0.000 0.463 70 G N 0.566 108.916 108.800 -0.750 0.000 2.360 70 G HA2 0.439 4.401 3.960 0.002 0.000 0.276 70 G HA3 0.439 4.401 3.960 0.002 0.000 0.276 70 G C -2.091 172.842 174.900 0.056 0.000 1.256 70 G CA -0.224 44.721 45.100 -0.259 0.000 0.890 70 G HN 1.479 nan 8.290 nan 0.000 0.486 71 Y N -1.910 118.530 120.300 0.233 0.000 2.779 71 Y HA 0.780 5.331 4.550 0.002 0.000 0.340 71 Y C -0.614 175.432 175.900 0.243 0.000 1.252 71 Y CA -1.278 56.990 58.100 0.280 0.000 1.072 71 Y CB 1.239 39.796 38.460 0.162 0.000 1.343 71 Y HN 0.589 nan 8.280 nan 0.000 0.450 72 K N 2.473 123.093 120.400 0.368 0.000 2.316 72 K HA 0.189 4.510 4.320 0.002 0.000 0.289 72 K C -0.648 176.104 176.600 0.254 0.000 1.070 72 K CA -0.431 55.977 56.287 0.203 0.000 0.928 72 K CB 0.242 32.829 32.500 0.146 0.000 1.039 72 K HN 0.764 nan 8.250 nan 0.000 0.480 73 D N 3.696 124.157 120.400 0.102 0.000 2.380 73 D HA 0.002 4.643 4.640 0.002 0.000 0.254 73 D C 0.903 177.273 176.300 0.117 0.000 1.288 73 D CA -0.052 54.036 54.000 0.147 0.000 1.008 73 D CB 0.480 41.303 40.800 0.039 0.000 1.099 73 D HN 0.393 nan 8.370 nan 0.000 0.537 74 A N -0.401 122.480 122.820 0.102 0.000 2.067 74 A HA -0.089 4.233 4.320 0.002 0.000 0.219 74 A C 2.011 179.619 177.584 0.039 0.000 1.158 74 A CA 1.792 53.868 52.037 0.066 0.000 0.661 74 A CB -1.025 18.010 19.000 0.057 0.000 0.801 74 A HN 0.611 nan 8.150 nan 0.000 0.452 75 S N -2.002 113.717 115.700 0.032 0.000 2.562 75 S HA 0.356 4.828 4.470 0.002 0.000 0.221 75 S C 1.383 175.990 174.600 0.011 0.000 0.975 75 S CA 1.051 59.261 58.200 0.017 0.000 0.918 75 S CB -0.277 62.930 63.200 0.011 0.000 0.772 75 S HN 1.883 nan 8.310 nan 0.000 0.531 76 G N 0.887 109.698 108.800 0.019 0.000 2.141 76 G HA2 -0.255 3.707 3.960 0.002 0.000 0.231 76 G HA3 -0.255 3.707 3.960 0.002 0.000 0.231 76 G C -0.175 174.729 174.900 0.006 0.000 0.984 76 G CA 0.198 45.304 45.100 0.010 0.000 0.660 76 G HN 0.760 nan 8.290 nan 0.000 0.525 77 K N 0.538 120.942 120.400 0.007 0.000 2.159 77 K HA 0.689 5.010 4.320 0.002 0.000 0.266 77 K C 0.749 177.344 176.600 -0.008 0.000 0.975 77 K CA -1.024 55.261 56.287 -0.004 0.000 0.865 77 K CB 0.577 33.069 32.500 -0.013 0.000 1.087 77 K HN 0.131 nan 8.250 nan 0.000 0.446 78 L N 4.114 125.339 121.223 0.003 0.000 2.455 78 L HA 0.076 4.417 4.340 0.002 0.000 0.272 78 L C 0.895 177.743 176.870 -0.036 0.000 1.174 78 L CA -0.194 54.661 54.840 0.024 0.000 0.869 78 L CB 0.692 42.772 42.059 0.034 0.000 1.130 78 L HN 0.849 nan 8.230 nan 0.000 0.474 79 T N 0.980 115.446 114.554 -0.146 0.000 2.828 79 T HA 0.316 4.668 4.350 0.002 0.000 0.290 79 T C -0.282 174.381 174.700 -0.061 0.000 1.019 79 T CA -0.778 61.202 62.100 -0.200 0.000 1.031 79 T CB 1.681 70.259 68.868 -0.483 0.000 1.001 79 T HN 0.599 nan 8.240 nan 0.000 0.531 80 K N 0.776 121.115 120.400 -0.101 0.000 2.615 80 K HA 0.424 4.745 4.320 0.002 0.000 0.249 80 K C -1.507 174.970 176.600 -0.206 0.000 0.977 80 K CA -0.508 55.728 56.287 -0.085 0.000 0.833 80 K CB 1.745 34.228 32.500 -0.027 0.000 1.208 80 K HN 0.802 nan 8.250 nan 0.000 0.443 81 T N 2.270 116.582 114.554 -0.403 0.000 2.824 81 T HA 0.304 4.655 4.350 0.002 0.000 0.282 81 T C -0.776 173.679 174.700 -0.409 0.000 0.993 81 T CA -0.500 61.306 62.100 -0.490 0.000 0.967 81 T CB 1.614 69.949 68.868 -0.888 0.000 0.960 81 T HN 0.426 nan 8.240 nan 0.000 0.441 82 T N 3.080 117.527 114.554 -0.178 0.000 2.853 82 T HA 0.604 4.955 4.350 0.002 0.000 0.317 82 T C 0.659 175.370 174.700 0.018 0.000 1.059 82 T CA -0.647 61.421 62.100 -0.053 0.000 0.954 82 T CB 0.812 69.663 68.868 -0.028 0.000 0.994 82 T HN 0.745 nan 8.240 nan 0.000 0.479 83 G N 1.657 110.537 108.800 0.132 0.000 3.119 83 G HA2 0.730 4.691 3.960 0.002 0.000 0.206 83 G HA3 0.730 4.691 3.960 0.002 0.000 0.206 83 G C -0.938 174.054 174.900 0.153 0.000 1.313 83 G CA -0.640 44.578 45.100 0.195 0.000 1.010 83 G HN 0.487 nan 8.290 nan 0.000 0.578 84 T N 0.067 114.682 114.554 0.101 0.000 2.881 84 T HA 0.641 4.992 4.350 0.002 0.000 0.290 84 T C -0.390 174.242 174.700 -0.113 0.000 1.000 84 T CA -0.069 62.034 62.100 0.006 0.000 0.978 84 T CB 1.578 70.437 68.868 -0.014 0.000 0.997 84 T HN 0.878 nan 8.240 nan 0.000 0.443 85 A N 2.650 125.315 122.820 -0.260 0.000 2.276 85 A HA 0.740 5.061 4.320 0.002 0.000 0.316 85 A C 0.066 177.522 177.584 -0.214 0.000 1.229 85 A CA -0.585 51.172 52.037 -0.466 0.000 0.851 85 A CB 0.509 18.840 19.000 -1.116 0.000 1.165 85 A HN 0.702 nan 8.150 nan 0.000 0.513 86 T N 2.116 116.564 114.554 -0.176 0.000 2.812 86 T HA 0.589 4.940 4.350 0.002 0.000 0.282 86 T C 0.135 174.778 174.700 -0.095 0.000 0.990 86 T CA -0.010 62.019 62.100 -0.118 0.000 0.960 86 T CB 1.459 70.261 68.868 -0.110 0.000 0.948 86 T HN 1.035 nan 8.240 nan 0.000 0.438 87 A N 3.616 126.398 122.820 -0.064 0.000 2.366 87 A HA 0.517 4.838 4.320 0.002 0.000 0.272 87 A C 0.230 177.771 177.584 -0.071 0.000 1.135 87 A CA -0.400 51.623 52.037 -0.024 0.000 0.804 87 A CB 0.174 19.221 19.000 0.077 0.000 1.064 87 A HN 0.796 nan 8.150 nan 0.000 0.499 88 K N 3.103 123.473 120.400 -0.049 0.000 2.753 88 K HA 0.455 4.777 4.320 0.002 0.000 0.185 88 K C 0.836 177.418 176.600 -0.030 0.000 1.071 88 K CA 0.123 56.380 56.287 -0.049 0.000 0.999 88 K CB 0.928 33.400 32.500 -0.047 0.000 1.244 88 K HN 1.341 nan 8.250 nan 0.000 0.594 89 G N 1.844 110.630 108.800 -0.023 0.000 2.601 89 G HA2 -0.448 3.513 3.960 0.002 0.000 0.306 89 G HA3 -0.448 3.513 3.960 0.002 0.000 0.306 89 G C 1.018 175.916 174.900 -0.002 0.000 1.172 89 G CA 0.839 45.933 45.100 -0.010 0.000 0.966 89 G HN 0.541 nan 8.290 nan 0.000 0.542 90 S N 0.635 116.332 115.700 -0.005 0.000 2.527 90 S HA 0.308 4.779 4.470 0.002 0.000 0.222 90 S C 0.279 174.871 174.600 -0.012 0.000 0.985 90 S CA 1.311 59.508 58.200 -0.005 0.000 0.921 90 S CB 0.236 63.438 63.200 0.002 0.000 0.772 90 S HN 0.551 nan 8.310 nan 0.000 0.529 91 D N 1.439 121.829 120.400 -0.017 0.000 2.168 91 D HA 0.480 5.122 4.640 0.002 0.000 0.246 91 D C -0.599 175.671 176.300 -0.048 0.000 1.050 91 D CA -0.421 53.564 54.000 -0.025 0.000 0.857 91 D CB 1.390 42.179 40.800 -0.019 0.000 1.169 91 D HN 0.246 nan 8.370 nan 0.000 0.453 92 I N 1.903 122.428 120.570 -0.076 0.000 2.304 92 I HA 0.179 4.350 4.170 0.002 0.000 0.291 92 I C -0.310 175.726 176.117 -0.136 0.000 1.018 92 I CA -0.753 60.468 61.300 -0.131 0.000 1.260 92 I CB 1.109 38.993 38.000 -0.193 0.000 1.390 92 I HN -0.089 nan 8.210 nan 0.000 0.475 93 V N 7.639 127.469 119.914 -0.141 0.000 2.370 93 V HA 0.358 4.479 4.120 0.002 0.000 0.283 93 V C -0.002 175.989 176.094 -0.173 0.000 1.023 93 V CA -0.618 61.609 62.300 -0.121 0.000 0.857 93 V CB 1.748 33.523 31.823 -0.080 0.000 0.985 93 V HN 0.401 nan 8.190 nan 0.000 0.443 94 V N 4.894 124.705 119.914 -0.171 0.000 2.407 94 V HA 0.785 4.906 4.120 0.002 0.000 0.291 94 V C 0.988 177.022 176.094 -0.100 0.000 1.018 94 V CA 0.506 62.695 62.300 -0.185 0.000 0.842 94 V CB 0.599 32.249 31.823 -0.289 0.000 0.996 94 V HN 1.174 nan 8.190 nan 0.000 0.426 95 G N 5.456 114.232 108.800 -0.040 0.000 2.634 95 G HA2 -0.326 3.635 3.960 0.002 0.000 0.318 95 G HA3 -0.326 3.635 3.960 0.002 0.000 0.318 95 G C 1.031 175.931 174.900 0.000 0.000 1.207 95 G CA 0.721 45.827 45.100 0.009 0.000 0.987 95 G HN 0.833 nan 8.290 nan 0.000 0.547 96 S N 1.714 117.425 115.700 0.019 0.000 2.575 96 S HA 0.293 4.764 4.470 0.002 0.000 0.215 96 S C -0.030 174.589 174.600 0.033 0.000 0.966 96 S CA 0.710 58.925 58.200 0.025 0.000 0.911 96 S CB 0.185 63.409 63.200 0.040 0.000 0.780 96 S HN 0.563 nan 8.310 nan 0.000 0.514 97 D N 1.683 122.098 120.400 0.024 0.000 2.362 97 D HA 0.430 5.072 4.640 0.002 0.000 0.247 97 D C -0.632 175.692 176.300 0.040 0.000 1.050 97 D CA -0.014 54.035 54.000 0.081 0.000 0.839 97 D CB 1.885 42.751 40.800 0.110 0.000 1.283 97 D HN -0.104 nan 8.370 nan 0.000 0.477 98 T N 1.000 115.618 114.554 0.108 0.000 2.807 98 T HA 0.510 4.861 4.350 0.002 0.000 0.279 98 T C -0.291 174.502 174.700 0.156 0.000 0.993 98 T CA -0.551 61.590 62.100 0.067 0.000 0.970 98 T CB 1.239 70.132 68.868 0.041 0.000 0.950 98 T HN 0.092 nan 8.240 nan 0.000 0.441 99 S N 1.830 117.563 115.700 0.056 0.000 2.500 99 S HA 0.604 5.075 4.470 0.002 0.000 0.301 99 S C -0.178 174.442 174.600 0.033 0.000 1.092 99 S CA -0.771 57.477 58.200 0.080 0.000 1.030 99 S CB 1.600 64.792 63.200 -0.013 0.000 1.031 99 S HN 0.659 nan 8.310 nan 0.000 0.483 100 T N 2.455 117.045 114.554 0.060 0.000 2.767 100 T HA 0.350 4.701 4.350 0.002 0.000 0.284 100 T C -0.009 174.715 174.700 0.041 0.000 0.973 100 T CA -0.437 61.686 62.100 0.038 0.000 0.996 100 T CB 0.796 69.690 68.868 0.043 0.000 0.927 100 T HN 0.364 nan 8.240 nan 0.000 0.456 101 V N 5.740 125.662 119.914 0.013 0.000 2.470 101 V HA 0.084 4.205 4.120 0.002 0.000 0.276 101 V C 1.117 177.238 176.094 0.045 0.000 1.040 101 V CA -0.160 62.147 62.300 0.011 0.000 1.008 101 V CB 0.278 32.077 31.823 -0.041 0.000 0.990 101 V HN 0.814 nan 8.190 nan 0.000 0.477 102 I N 4.229 124.855 120.570 0.094 0.000 2.585 102 I HA 0.130 4.301 4.170 0.002 0.000 0.254 102 I C 0.315 176.542 176.117 0.184 0.000 1.129 102 I CA 1.302 62.680 61.300 0.131 0.000 1.455 102 I CB -0.284 37.813 38.000 0.162 0.000 1.111 102 I HN 0.677 nan 8.210 nan 0.000 0.433 103 Y N -0.225 120.115 120.300 0.066 0.000 2.519 103 Y HA 0.484 5.035 4.550 0.002 0.000 0.336 103 Y C -0.742 175.185 175.900 0.046 0.000 1.089 103 Y CA -0.845 57.291 58.100 0.060 0.000 1.025 103 Y CB 1.733 40.243 38.460 0.084 0.000 1.318 103 Y HN -0.161 nan 8.280 nan 0.000 0.452 104 T N 3.614 117.590 114.554 -0.962 0.000 2.923 104 T HA 0.272 4.623 4.350 0.002 0.000 0.311 104 T C -0.622 173.572 174.700 -0.843 0.000 1.183 104 T CA -0.221 61.477 62.100 -0.670 0.000 1.020 104 T CB 0.964 69.638 68.868 -0.323 0.000 1.165 104 T HN 0.767 nan 8.240 nan 0.000 0.482 105 D N 1.484 121.686 120.400 -0.331 0.000 2.369 105 D HA 0.205 4.846 4.640 0.002 0.000 0.211 105 D C 1.481 177.730 176.300 -0.085 0.000 1.077 105 D CA 0.701 54.634 54.000 -0.111 0.000 0.842 105 D CB -0.350 40.535 40.800 0.140 0.000 0.947 105 D HN 1.092 nan 8.370 nan 0.000 0.509 106 G N 0.934 109.669 108.800 -0.110 0.000 2.187 106 G HA2 -0.379 3.582 3.960 0.002 0.000 0.261 106 G HA3 -0.379 3.582 3.960 0.002 0.000 0.261 106 G C 0.869 175.730 174.900 -0.065 0.000 1.000 106 G CA 1.071 46.104 45.100 -0.112 0.000 0.718 106 G HN 0.512 nan 8.290 nan 0.000 0.519 107 K N -2.690 117.713 120.400 0.005 0.000 2.770 107 K HA 0.145 4.466 4.320 0.002 0.000 0.195 107 K C 2.100 178.660 176.600 -0.066 0.000 1.515 107 K CA 0.924 57.175 56.287 -0.059 0.000 1.199 107 K CB 0.358 32.835 32.500 -0.038 0.000 1.681 107 K HN 0.446 nan 8.250 nan 0.000 0.586 108 T N -2.208 112.409 114.554 0.106 0.000 3.010 108 T HA 0.230 4.581 4.350 0.002 0.000 0.253 108 T C 0.492 175.346 174.700 0.257 0.000 0.939 108 T CA 0.242 62.434 62.100 0.153 0.000 0.910 108 T CB -0.050 68.937 68.868 0.199 0.000 1.226 108 T HN 0.350 nan 8.240 nan 0.000 0.508 109 c N 0.429 119.233 118.600 0.341 0.000 3.292 109 c HA 0.830 5.401 4.570 0.002 0.000 0.338 109 c C -2.277 171.971 174.090 0.264 0.000 1.323 109 c CA -1.131 55.376 56.329 0.296 0.000 1.232 109 c CB 1.464 43.983 42.510 0.015 0.000 1.517 109 c HN 0.472 nan 8.230 nan 0.000 0.470 110 D N 0.304 120.836 120.400 0.221 0.000 2.661 110 D HA 0.583 5.225 4.640 0.002 0.000 0.228 110 D C -1.358 175.092 176.300 0.251 0.000 1.183 110 D CA -0.209 53.886 54.000 0.159 0.000 0.844 110 D CB 2.451 43.231 40.800 -0.033 0.000 1.555 110 D HN 0.552 nan 8.370 nan 0.000 0.453 111 V N 1.093 121.171 119.914 0.272 0.000 2.448 111 V HA 0.528 4.650 4.120 0.002 0.000 0.295 111 V C 0.198 176.440 176.094 0.247 0.000 1.025 111 V CA -0.686 61.800 62.300 0.309 0.000 0.859 111 V CB 1.560 33.590 31.823 0.344 0.000 0.988 111 V HN 0.519 nan 8.190 nan 0.000 0.431 112 V N 2.063 122.148 119.914 0.286 0.000 3.078 112 V HA 0.745 4.866 4.120 0.002 0.000 0.311 112 V C -0.915 175.331 176.094 0.253 0.000 1.138 112 V CA -0.966 61.460 62.300 0.210 0.000 1.007 112 V CB 2.552 34.458 31.823 0.138 0.000 1.045 112 V HN 0.693 nan 8.190 nan 0.000 0.432 113 K N 2.380 122.897 120.400 0.195 0.000 2.274 113 K HA 0.468 4.790 4.320 0.002 0.000 0.262 113 K C -1.352 175.388 176.600 0.232 0.000 0.961 113 K CA -0.336 56.069 56.287 0.197 0.000 0.833 113 K CB 1.302 33.875 32.500 0.121 0.000 1.102 113 K HN 1.055 nan 8.250 nan 0.000 0.436 114 H N 0.367 119.527 119.070 0.150 0.000 2.823 114 H HA 0.186 4.743 4.556 0.002 0.000 0.332 114 H C 0.404 175.809 175.328 0.128 0.000 0.980 114 H CA 0.194 56.321 56.048 0.132 0.000 1.286 114 H CB 1.339 31.206 29.762 0.175 0.000 1.541 114 H HN 0.920 nan 8.280 nan 0.000 0.521 115 G N 3.151 111.789 108.800 -0.269 0.000 2.305 115 G HA2 -0.259 3.702 3.960 0.002 0.000 0.287 115 G HA3 -0.259 3.702 3.960 0.002 0.000 0.287 115 G C 1.127 175.905 174.900 -0.205 0.000 1.036 115 G CA 0.993 45.918 45.100 -0.291 0.000 0.887 115 G HN 1.587 nan 8.290 nan 0.000 0.505 116 G N -1.845 106.858 108.800 -0.162 0.000 2.241 116 G HA2 -0.273 3.688 3.960 0.002 0.000 0.244 116 G HA3 -0.273 3.688 3.960 0.002 0.000 0.244 116 G C 0.337 175.081 174.900 -0.260 0.000 0.998 116 G CA 0.753 45.717 45.100 -0.226 0.000 0.621 116 G HN 1.177 nan 8.290 nan 0.000 0.519 117 H N 0.946 120.035 119.070 0.032 0.000 2.482 117 H HA 0.579 5.137 4.556 0.002 0.000 0.344 117 H C -0.123 175.286 175.328 0.135 0.000 1.151 117 H CA 0.721 56.818 56.048 0.081 0.000 1.300 117 H CB 1.269 31.093 29.762 0.102 0.000 1.494 117 H HN 0.144 nan 8.280 nan 0.000 0.542 118 T N 3.020 117.749 114.554 0.292 0.000 2.794 118 T HA 0.340 4.691 4.350 0.002 0.000 0.280 118 T C 0.093 175.067 174.700 0.457 0.000 0.987 118 T CA -0.787 61.490 62.100 0.295 0.000 0.993 118 T CB 1.074 70.020 68.868 0.131 0.000 0.939 118 T HN 0.472 nan 8.240 nan 0.000 0.449 119 E N 1.692 122.166 120.200 0.457 0.000 2.248 119 E HA 0.494 4.846 4.350 0.002 0.000 0.267 119 E C -1.329 175.417 176.600 0.243 0.000 0.877 119 E CA -0.991 55.605 56.400 0.327 0.000 0.759 119 E CB 2.382 32.292 29.700 0.351 0.000 1.182 119 E HN 0.274 nan 8.360 nan 0.000 0.418 120 L N 3.219 124.306 121.223 -0.227 0.000 2.280 120 L HA 0.499 4.840 4.340 0.002 0.000 0.287 120 L C -1.855 174.856 176.870 -0.265 0.000 1.023 120 L CA -0.274 54.382 54.840 -0.306 0.000 0.819 120 L CB 0.327 41.861 42.059 -0.875 0.000 1.212 120 L HN 0.483 nan 8.230 nan 0.000 0.420 121 W N 4.660 125.912 121.300 -0.080 0.000 2.606 121 W HA 0.737 5.399 4.660 0.003 0.000 0.332 121 W C -0.825 175.717 176.519 0.038 0.000 1.052 121 W CA -0.572 56.786 57.345 0.022 0.000 1.223 121 W CB 1.992 31.490 29.460 0.063 0.000 1.383 121 W HN 0.240 nan 8.180 nan 0.000 0.524 122 V N 2.835 122.906 119.914 0.262 0.000 2.656 122 V HA 0.220 4.341 4.120 0.002 0.000 0.307 122 V C 0.125 176.259 176.094 0.067 0.000 1.051 122 V CA -1.189 61.148 62.300 0.062 0.000 0.893 122 V CB 1.480 33.168 31.823 -0.225 0.000 0.999 122 V HN 0.525 nan 8.190 nan 0.000 0.426 123 H N 2.389 121.298 119.070 -0.269 0.000 2.771 123 H HA 0.043 4.601 4.556 0.004 0.000 0.364 123 H C 1.378 176.586 175.328 -0.199 0.000 1.133 123 H CA 0.691 56.353 56.048 -0.644 0.000 1.423 123 H CB 1.615 30.997 29.762 -0.633 0.000 1.425 123 H HN 0.847 nan 8.280 nan 0.000 0.606 124 S N 1.782 116.979 115.700 -0.838 0.000 2.440 124 S HA -0.206 4.266 4.470 0.002 0.000 0.238 124 S C 2.009 176.529 174.600 -0.134 0.000 1.010 124 S CA 1.115 59.151 58.200 -0.274 0.000 0.972 124 S CB -0.358 62.668 63.200 -0.290 0.000 0.774 124 S HN 0.642 nan 8.310 nan 0.000 0.501 125 S N 0.674 116.336 115.700 -0.063 0.000 2.522 125 S HA 0.204 4.675 4.470 0.002 0.000 0.227 125 S C 1.078 175.733 174.600 0.091 0.000 0.986 125 S CA 0.014 58.284 58.200 0.118 0.000 0.929 125 S CB -0.081 63.277 63.200 0.264 0.000 0.769 125 S HN 0.309 nan 8.310 nan 0.000 0.529 126 K N 1.578 122.025 120.400 0.078 0.000 2.706 126 K HA 0.204 4.525 4.320 0.002 0.000 0.203 126 K C 1.124 177.764 176.600 0.067 0.000 1.102 126 K CA 0.640 56.991 56.287 0.107 0.000 1.058 126 K CB 0.198 32.821 32.500 0.205 0.000 0.779 126 K HN 0.589 nan 8.250 nan 0.000 0.483 127 T N -2.279 112.236 114.554 -0.066 0.000 2.929 127 T HA -0.056 4.295 4.350 0.002 0.000 0.271 127 T C 1.570 176.198 174.700 -0.120 0.000 1.085 127 T CA 1.267 63.210 62.100 -0.262 0.000 1.125 127 T CB -0.018 68.534 68.868 -0.527 0.000 0.874 127 T HN -0.087 nan 8.240 nan 0.000 0.494 128 S N 0.651 116.337 115.700 -0.024 0.000 2.597 128 S HA 0.567 5.039 4.470 0.002 0.000 0.224 128 S C 0.933 175.543 174.600 0.017 0.000 0.955 128 S CA 0.008 58.211 58.200 0.006 0.000 0.933 128 S CB -0.136 63.067 63.200 0.006 0.000 0.788 128 S HN 1.146 nan 8.310 nan 0.000 0.488 129 G N -0.003 108.830 108.800 0.054 0.000 2.525 129 G HA2 0.363 4.325 3.960 0.002 0.000 0.685 129 G HA3 0.363 4.325 3.960 0.002 0.000 0.685 129 G C 0.283 175.150 174.900 -0.054 0.000 1.290 129 G CA -0.477 44.612 45.100 -0.018 0.000 0.915 129 G HN 1.079 nan 8.290 nan 0.000 0.548 130 G N -1.592 107.071 108.800 -0.228 0.000 2.142 130 G HA2 0.196 4.157 3.960 0.002 0.000 0.225 130 G HA3 0.196 4.157 3.960 0.002 0.000 0.225 130 G C 0.378 175.236 174.900 -0.070 0.000 1.015 130 G CA 1.218 46.227 45.100 -0.151 0.000 0.716 130 G HN 2.260 nan 8.290 nan 0.000 0.508 131 Y N -0.900 119.417 120.300 0.028 0.000 2.436 131 Y HA 0.724 5.275 4.550 0.001 0.000 0.336 131 Y C 0.590 176.522 175.900 0.053 0.000 1.318 131 Y CA -1.847 56.284 58.100 0.051 0.000 1.493 131 Y CB 0.270 38.774 38.460 0.074 0.000 1.547 131 Y HN 0.066 nan 8.280 nan 0.000 0.549 132 N N 1.842 120.744 118.700 0.336 0.000 2.483 132 N HA -0.112 4.629 4.740 0.002 0.000 0.264 132 N C 0.859 176.465 175.510 0.159 0.000 1.197 132 N CA 0.309 53.481 53.050 0.204 0.000 0.927 132 N CB 0.369 39.012 38.487 0.260 0.000 1.065 132 N HN 0.973 nan 8.380 nan 0.000 0.461 133 N N 3.328 122.044 118.700 0.027 0.000 2.364 133 N HA -0.143 4.599 4.740 0.002 0.000 0.183 133 N C 1.221 176.708 175.510 -0.038 0.000 1.022 133 N CA 0.791 53.836 53.050 -0.009 0.000 0.883 133 N CB -0.629 37.836 38.487 -0.036 0.000 0.965 133 N HN 0.445 nan 8.380 nan 0.000 0.438 134 c N 0.529 119.028 118.600 -0.168 0.000 2.411 134 c HA -0.058 4.513 4.570 0.002 0.000 0.279 134 c C 3.069 176.909 174.090 -0.416 0.000 1.288 134 c CA 0.313 56.370 56.329 -0.453 0.000 1.764 134 c CB -1.556 40.333 42.510 -1.036 0.000 1.974 134 c HN 0.636 nan 8.230 nan 0.000 0.498 135 c N 0.308 118.823 118.600 -0.142 0.000 2.446 135 c HA -0.105 4.467 4.570 0.002 0.000 0.277 135 c C 2.368 176.578 174.090 0.200 0.000 1.275 135 c CA 1.163 57.563 56.329 0.119 0.000 1.727 135 c CB -1.218 41.436 42.510 0.239 0.000 2.010 135 c HN 0.583 nan 8.230 nan 0.000 0.486 136 D N 0.745 121.291 120.400 0.245 0.000 2.117 136 D HA -0.095 4.546 4.640 0.002 0.000 0.197 136 D C 2.296 178.701 176.300 0.175 0.000 0.987 136 D CA 1.036 55.185 54.000 0.249 0.000 0.829 136 D CB -0.348 40.566 40.800 0.191 0.000 0.961 136 D HN 0.412 nan 8.370 nan 0.000 0.460 137 K N 0.733 121.178 120.400 0.074 0.000 2.002 137 K HA -0.086 4.235 4.320 0.002 0.000 0.209 137 K C 1.956 178.585 176.600 0.049 0.000 1.048 137 K CA 0.840 57.147 56.287 0.033 0.000 0.930 137 K CB -0.158 32.325 32.500 -0.027 0.000 0.714 137 K HN 0.081 nan 8.250 nan 0.000 0.438 138 K N 0.157 120.586 120.400 0.049 0.000 2.155 138 K HA -0.063 4.258 4.320 0.002 0.000 0.203 138 K C 2.055 178.745 176.600 0.151 0.000 1.052 138 K CA 0.514 56.854 56.287 0.088 0.000 0.948 138 K CB -0.390 32.173 32.500 0.106 0.000 0.728 138 K HN 0.093 nan 8.250 nan 0.000 0.448 139 F N 2.364 122.356 119.950 0.070 0.000 2.102 139 F HA -0.196 4.332 4.527 0.002 0.000 0.298 139 F C 2.068 177.906 175.800 0.064 0.000 1.105 139 F CA 1.589 59.638 58.000 0.081 0.000 1.239 139 F CB -0.515 38.538 39.000 0.090 0.000 0.991 139 F HN -0.067 nan 8.300 nan 0.000 0.474 140 T N 0.192 114.733 114.554 -0.021 0.000 2.708 140 T HA -0.183 4.169 4.350 0.002 0.000 0.266 140 T C 1.759 176.386 174.700 -0.123 0.000 1.037 140 T CA 1.787 63.819 62.100 -0.115 0.000 1.146 140 T CB -0.350 68.531 68.868 0.021 0.000 0.865 140 T HN 0.364 nan 8.240 nan 0.000 0.435 141 E N 0.625 120.794 120.200 -0.051 0.000 2.038 141 E HA -0.119 4.233 4.350 0.002 0.000 0.195 141 E C 2.503 179.066 176.600 -0.061 0.000 1.000 141 E CA 1.585 57.961 56.400 -0.039 0.000 0.803 141 E CB -0.257 29.440 29.700 -0.005 0.000 0.750 141 E HN 0.398 nan 8.360 nan 0.000 0.448 142 T N 1.257 115.774 114.554 -0.062 0.000 2.777 142 T HA -0.169 4.183 4.350 0.002 0.000 0.266 142 T C 1.869 176.506 174.700 -0.106 0.000 1.040 142 T CA 1.600 63.670 62.100 -0.049 0.000 1.141 142 T CB -0.249 68.629 68.868 0.016 0.000 0.868 142 T HN 0.287 nan 8.240 nan 0.000 0.444 143 R N 1.532 121.887 120.500 -0.242 0.000 2.148 143 R HA 0.218 4.559 4.340 0.002 0.000 0.227 143 R C 1.913 178.125 176.300 -0.147 0.000 1.103 143 R CA 0.985 56.939 56.100 -0.243 0.000 0.983 143 R CB -0.942 29.075 30.300 -0.472 0.000 0.874 143 R HN 0.356 nan 8.270 nan 0.000 0.451 144 G N 1.036 109.756 108.800 -0.134 0.000 2.622 144 G HA2 -0.479 3.482 3.960 0.002 0.000 0.307 144 G HA3 -0.479 3.482 3.960 0.002 0.000 0.307 144 G C 0.824 175.682 174.900 -0.070 0.000 1.226 144 G CA 1.275 46.327 45.100 -0.080 0.000 0.997 144 G HN 0.566 nan 8.290 nan 0.000 0.551 145 S N -0.534 115.139 115.700 -0.045 0.000 2.555 145 S HA 0.245 4.716 4.470 0.002 0.000 0.230 145 S C 1.041 175.626 174.600 -0.025 0.000 0.978 145 S CA 1.591 59.773 58.200 -0.030 0.000 0.934 145 S CB -0.126 63.063 63.200 -0.019 0.000 0.766 145 S HN 0.974 nan 8.310 nan 0.000 0.533 146 T N 5.034 119.568 114.554 -0.034 0.000 2.779 146 T HA 0.362 4.713 4.350 0.002 0.000 0.296 146 T C -2.529 172.165 174.700 -0.010 0.000 0.938 146 T CA -1.055 61.039 62.100 -0.011 0.000 1.119 146 T CB 0.834 69.704 68.868 0.003 0.000 0.891 146 T HN 0.176 nan 8.240 nan 0.000 0.526 147 P HA 0.309 nan 4.420 nan 0.000 0.269 147 P C -0.929 176.406 177.300 0.059 0.000 1.215 147 P CA -0.422 62.694 63.100 0.028 0.000 0.780 147 P CB 0.437 32.157 31.700 0.033 0.000 0.898 148 A N 2.698 125.575 122.820 0.094 0.000 2.306 148 A HA 0.484 4.805 4.320 0.002 0.000 0.314 148 A C -0.261 177.402 177.584 0.132 0.000 1.164 148 A CA -0.453 51.700 52.037 0.192 0.000 0.822 148 A CB 0.216 19.422 19.000 0.344 0.000 1.130 148 A HN 0.516 nan 8.150 nan 0.000 0.496 149 N N 1.690 120.459 118.700 0.117 0.000 2.314 149 N HA 0.257 4.998 4.740 0.002 0.000 0.294 149 N C -1.160 174.367 175.510 0.029 0.000 1.029 149 N CA -0.414 52.669 53.050 0.054 0.000 0.845 149 N CB 2.006 40.508 38.487 0.025 0.000 1.321 149 N HN 0.731 nan 8.380 nan 0.000 0.481 150 E N 0.731 120.941 120.200 0.016 0.000 2.313 150 E HA 0.195 4.546 4.350 0.002 0.000 0.276 150 E C 0.371 176.961 176.600 -0.016 0.000 1.031 150 E CA -0.272 56.127 56.400 -0.001 0.000 0.857 150 E CB 1.406 31.112 29.700 0.010 0.000 1.040 150 E HN 0.291 nan 8.360 nan 0.000 0.408 151 V N 2.859 122.760 119.914 -0.022 0.000 3.359 151 V HA -0.017 4.104 4.120 0.002 0.000 0.245 151 V C -0.141 175.957 176.094 0.007 0.000 1.247 151 V CA -0.095 62.193 62.300 -0.021 0.000 1.145 151 V CB 0.109 31.897 31.823 -0.057 0.000 0.906 151 V HN 0.610 nan 8.190 nan 0.000 0.464 152 Y N 2.434 122.673 120.300 -0.101 0.000 2.504 152 Y HA 0.396 4.947 4.550 0.003 0.000 0.351 152 Y C 0.779 176.585 175.900 -0.157 0.000 0.988 152 Y CA 0.273 58.281 58.100 -0.153 0.000 1.239 152 Y CB 0.328 38.675 38.460 -0.188 0.000 1.128 152 Y HN 0.067 nan 8.280 nan 0.000 0.525 153 K N 2.909 122.997 120.400 -0.519 0.000 3.959 153 K HA 0.319 4.641 4.320 0.002 0.000 0.251 153 K C -0.415 175.871 176.600 -0.524 0.000 1.293 153 K CA -0.493 55.571 56.287 -0.372 0.000 1.563 153 K CB 0.427 32.814 32.500 -0.190 0.000 2.393 153 K HN 0.257 nan 8.250 nan 0.000 0.488 154 K N 1.588 121.754 120.400 -0.390 0.000 2.403 154 K HA 0.310 4.631 4.320 0.002 0.000 0.235 154 K C -1.337 175.048 176.600 -0.359 0.000 1.142 154 K CA -0.376 55.723 56.287 -0.313 0.000 1.114 154 K CB 0.430 32.822 32.500 -0.179 0.000 1.777 154 K HN 0.247 nan 8.250 nan 0.000 0.424 155 c N 2.027 120.278 118.600 -0.581 0.000 2.341 155 c HA 0.450 5.022 4.570 0.002 0.000 0.338 155 c C -1.589 172.296 174.090 -0.341 0.000 1.257 155 c CA -1.732 54.257 56.329 -0.566 0.000 1.883 155 c CB 0.375 42.206 42.510 -1.132 0.000 2.334 155 c HN 0.576 nan 8.230 nan 0.000 0.524 156 P HA 0.312 nan 4.420 nan 0.000 0.274 156 P C 0.300 177.636 177.300 0.061 0.000 1.260 156 P CA 0.042 63.117 63.100 -0.041 0.000 0.793 156 P CB 0.239 31.943 31.700 0.007 0.000 1.048 157 G N 0.004 108.853 108.800 0.083 0.000 2.636 157 G HA2 0.299 4.260 3.960 0.002 0.000 0.246 157 G HA3 0.299 4.260 3.960 0.002 0.000 0.246 157 G C -0.165 174.852 174.900 0.196 0.000 1.216 157 G CA -0.436 44.761 45.100 0.161 0.000 0.854 157 G HN 0.452 nan 8.290 nan 0.000 0.572 158 M N 1.682 121.391 119.600 0.183 0.000 2.252 158 M HA 0.239 4.720 4.480 0.002 0.000 0.348 158 M C -1.558 174.640 176.300 -0.169 0.000 1.334 158 M CA -1.612 53.618 55.300 -0.117 0.000 1.071 158 M CB 0.063 32.578 32.600 -0.141 0.000 1.763 158 M HN 0.287 nan 8.290 nan 0.000 0.452 159 P HA 0.000 nan 4.420 nan 0.000 0.216 159 P CA 0.000 62.992 63.100 -0.181 0.000 0.800 159 P CB 0.000 31.579 31.700 -0.202 0.000 0.726