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 1oko_1_C DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAPNNV QGAITLIYND DATA SEQUENCE VPGTYGNNSG SFSVNIGKDQ S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.700 177.584 0.193 0.000 1.274 1 A CA 0.000 52.115 52.037 0.130 0.000 0.836 1 A CB 0.000 19.049 19.000 0.081 0.000 0.831 2 W N 1.715 123.026 121.300 0.018 0.000 2.819 2 W HA 0.749 5.410 4.660 0.003 0.000 0.337 2 W C -0.984 175.547 176.519 0.020 0.000 1.077 2 W CA -0.282 57.075 57.345 0.019 0.000 1.226 2 W CB 1.769 31.242 29.460 0.023 0.000 1.419 2 W HN 0.635 nan 8.180 nan 0.000 0.502 3 K N 4.517 124.457 120.400 -0.767 0.000 2.471 3 K HA 0.760 5.097 4.320 0.029 0.000 0.252 3 K C -0.239 175.534 176.600 -1.378 0.000 0.938 3 K CA -0.805 55.023 56.287 -0.764 0.000 0.796 3 K CB 2.028 34.305 32.500 -0.372 0.000 1.161 3 K HN 0.688 nan 8.250 nan 0.000 0.425 4 G N 1.685 109.696 108.800 -1.315 0.000 2.650 4 G HA2 0.343 4.320 3.960 0.029 0.000 0.310 4 G HA3 0.343 4.320 3.960 0.029 0.000 0.310 4 G C -1.576 173.220 174.900 -0.174 0.000 1.270 4 G CA -0.602 44.022 45.100 -0.794 0.000 0.810 4 G HN 0.432 nan 8.290 nan 0.000 0.493 5 E N -0.844 119.382 120.200 0.044 0.000 2.222 5 E HA 0.540 4.908 4.350 0.029 0.000 0.267 5 E C -1.193 175.532 176.600 0.209 0.000 0.884 5 E CA -0.742 55.734 56.400 0.127 0.000 0.764 5 E CB 3.030 32.763 29.700 0.055 0.000 1.169 5 E HN 0.202 nan 8.360 nan 0.000 0.413 6 V N 3.945 123.985 119.914 0.210 0.000 2.334 6 V HA 0.199 4.337 4.120 0.029 0.000 0.281 6 V C -0.426 175.696 176.094 0.045 0.000 1.016 6 V CA -0.739 61.668 62.300 0.178 0.000 0.832 6 V CB 0.675 32.650 31.823 0.253 0.000 0.999 6 V HN 0.514 nan 8.190 nan 0.000 0.439 7 L N 3.779 125.009 121.223 0.013 0.000 2.380 7 L HA 0.410 4.767 4.340 0.029 0.000 0.273 7 L C 1.524 178.309 176.870 -0.142 0.000 1.138 7 L CA 0.738 55.531 54.840 -0.079 0.000 0.832 7 L CB 1.173 43.211 42.059 -0.035 0.000 1.124 7 L HN 0.715 nan 8.230 nan 0.000 0.454 8 A N 3.090 125.690 122.820 -0.368 0.000 2.015 8 A HA -0.133 4.204 4.320 0.029 0.000 0.219 8 A C 1.543 179.020 177.584 -0.178 0.000 1.163 8 A CA 1.411 53.029 52.037 -0.699 0.000 0.646 8 A CB -0.638 17.644 19.000 -1.197 0.000 0.806 8 A HN 0.895 nan 8.150 nan 0.000 0.448 9 N N -0.282 118.384 118.700 -0.056 0.000 2.398 9 N HA -0.051 4.706 4.740 0.029 0.000 0.188 9 N C 0.001 175.586 175.510 0.125 0.000 1.122 9 N CA 0.171 53.283 53.050 0.103 0.000 0.866 9 N CB -0.493 38.014 38.487 0.033 0.000 0.970 9 N HN 0.279 nan 8.380 nan 0.000 0.462 10 N N 2.013 120.758 118.700 0.075 0.000 2.663 10 N HA -0.000 4.757 4.740 0.029 0.000 0.250 10 N C 0.771 176.176 175.510 -0.174 0.000 1.129 10 N CA -0.098 52.941 53.050 -0.018 0.000 0.995 10 N CB 0.558 39.047 38.487 0.003 0.000 1.324 10 N HN 0.275 nan 8.380 nan 0.000 0.512 11 E N 2.797 122.749 120.200 -0.415 0.000 2.077 11 E HA -0.185 4.182 4.350 0.029 0.000 0.193 11 E C 1.335 177.638 176.600 -0.495 0.000 0.989 11 E CA 1.254 57.066 56.400 -0.981 0.000 0.800 11 E CB 0.077 29.302 29.700 -0.792 0.000 0.746 11 E HN 0.660 nan 8.360 nan 0.000 0.452 12 A N 0.523 123.192 122.820 -0.252 0.000 2.067 12 A HA 0.178 4.515 4.320 0.029 0.000 0.219 12 A C 1.186 178.706 177.584 -0.106 0.000 1.158 12 A CA 1.256 53.205 52.037 -0.147 0.000 0.661 12 A CB -0.724 18.221 19.000 -0.092 0.000 0.801 12 A HN 0.505 nan 8.150 nan 0.000 0.452 13 G N -1.725 107.021 108.800 -0.090 0.000 2.662 13 G HA2 0.101 4.079 3.960 0.029 0.000 0.686 13 G HA3 0.101 4.079 3.960 0.029 0.000 0.686 13 G C -0.619 174.269 174.900 -0.020 0.000 1.271 13 G CA -0.083 44.997 45.100 -0.034 0.000 0.816 13 G HN 0.829 nan 8.290 nan 0.000 0.608 14 Q N -0.110 119.689 119.800 -0.002 0.000 2.390 14 Q HA 0.593 4.950 4.340 0.029 0.000 0.249 14 Q C 0.247 176.190 176.000 -0.095 0.000 0.996 14 Q CA -0.506 55.298 55.803 0.003 0.000 0.899 14 Q CB 1.436 30.224 28.738 0.084 0.000 1.216 14 Q HN 1.442 nan 8.270 nan 0.000 0.465 15 V N 4.701 124.563 119.914 -0.087 0.000 2.715 15 V HA 0.448 4.586 4.120 0.029 0.000 0.299 15 V C 0.063 175.987 176.094 -0.283 0.000 1.054 15 V CA 0.646 62.853 62.300 -0.156 0.000 1.077 15 V CB 1.100 32.871 31.823 -0.086 0.000 0.972 15 V HN 1.059 nan 8.190 nan 0.000 0.484 16 T N 1.969 116.225 114.554 -0.496 0.000 2.938 16 T HA 0.377 4.744 4.350 0.029 0.000 0.285 16 T C 0.918 175.361 174.700 -0.428 0.000 1.028 16 T CA 0.038 61.562 62.100 -0.959 0.000 1.005 16 T CB 1.452 69.423 68.868 -1.495 0.000 1.157 16 T HN 0.894 nan 8.240 nan 0.000 0.550 17 S N -0.294 115.230 115.700 -0.294 0.000 2.603 17 S HA 0.195 4.682 4.470 0.029 0.000 0.220 17 S C 0.652 175.242 174.600 -0.017 0.000 0.967 17 S CA -0.538 57.661 58.200 -0.001 0.000 0.920 17 S CB -0.540 62.784 63.200 0.207 0.000 0.773 17 S HN 0.617 nan 8.310 nan 0.000 0.529 18 I N 3.454 123.965 120.570 -0.098 0.000 2.352 18 I HA 0.302 4.489 4.170 0.029 0.000 0.290 18 I C -0.242 175.869 176.117 -0.009 0.000 1.036 18 I CA -0.775 60.514 61.300 -0.019 0.000 1.336 18 I CB 0.476 38.474 38.000 -0.002 0.000 1.407 18 I HN 0.202 nan 8.210 nan 0.000 0.497 19 I N 7.525 128.104 120.570 0.015 0.000 2.312 19 I HA 0.141 4.328 4.170 0.029 0.000 0.290 19 I C -0.151 175.992 176.117 0.044 0.000 1.008 19 I CA -0.876 60.441 61.300 0.029 0.000 1.226 19 I CB 0.610 38.616 38.000 0.009 0.000 1.371 19 I HN 0.417 nan 8.210 nan 0.000 0.468 20 Y N 7.641 127.947 120.300 0.009 0.000 2.436 20 Y HA 0.247 4.802 4.550 0.008 0.000 0.343 20 Y C 0.150 176.062 175.900 0.020 0.000 1.008 20 Y CA 0.115 58.234 58.100 0.032 0.000 1.241 20 Y CB 0.293 38.792 38.460 0.065 0.000 1.153 20 Y HN 0.504 nan 8.280 nan 0.000 0.521 21 N N 7.764 126.163 118.700 -0.501 0.000 2.417 21 N HA 0.323 5.081 4.740 0.029 0.000 0.300 21 N C -2.875 172.398 175.510 -0.396 0.000 1.102 21 N CA -1.987 50.885 53.050 -0.297 0.000 0.886 21 N CB 1.280 39.647 38.487 -0.201 0.000 1.203 21 N HN 0.394 nan 8.380 nan 0.000 0.496 22 P HA 0.015 nan 4.420 nan 0.000 0.260 22 P C 0.825 178.058 177.300 -0.112 0.000 1.172 22 P CA 0.996 64.066 63.100 -0.050 0.000 0.760 22 P CB 0.163 31.854 31.700 -0.016 0.000 0.773 23 G N 2.022 110.777 108.800 -0.075 0.000 2.176 23 G HA2 -0.201 3.777 3.960 0.029 0.000 0.253 23 G HA3 -0.201 3.777 3.960 0.029 0.000 0.253 23 G C 0.028 174.854 174.900 -0.123 0.000 0.979 23 G CA -0.293 44.761 45.100 -0.077 0.000 0.641 23 G HN 0.482 nan 8.290 nan 0.000 0.530 24 D N 0.098 120.321 120.400 -0.296 0.000 2.372 24 D HA 0.468 5.125 4.640 0.029 0.000 0.243 24 D C 0.499 176.783 176.300 -0.027 0.000 1.121 24 D CA 0.170 54.003 54.000 -0.279 0.000 0.898 24 D CB 1.755 42.206 40.800 -0.581 0.000 1.202 24 D HN 0.164 nan 8.370 nan 0.000 0.428 25 V N 3.295 123.219 119.914 0.016 0.000 2.417 25 V HA 0.448 4.585 4.120 0.029 0.000 0.291 25 V C 0.351 176.518 176.094 0.122 0.000 1.024 25 V CA -0.745 61.608 62.300 0.087 0.000 0.861 25 V CB 1.179 33.009 31.823 0.012 0.000 0.985 25 V HN 0.369 nan 8.190 nan 0.000 0.436 26 I N 1.405 122.115 120.570 0.235 0.000 2.785 26 I HA 0.857 5.044 4.170 0.029 0.000 0.302 26 I C -0.402 175.789 176.117 0.124 0.000 1.069 26 I CA -0.344 61.073 61.300 0.195 0.000 1.045 26 I CB 2.734 40.913 38.000 0.299 0.000 1.236 26 I HN 0.428 nan 8.210 nan 0.000 0.429 27 T N 5.684 120.268 114.554 0.050 0.000 2.841 27 T HA 0.671 5.039 4.350 0.029 0.000 0.283 27 T C -0.436 174.289 174.700 0.041 0.000 1.000 27 T CA -0.364 61.747 62.100 0.017 0.000 0.977 27 T CB 1.530 70.361 68.868 -0.062 0.000 0.979 27 T HN 0.431 nan 8.240 nan 0.000 0.446 28 I N 2.513 123.099 120.570 0.027 0.000 2.498 28 I HA 0.548 4.736 4.170 0.029 0.000 0.290 28 I C -0.881 175.251 176.117 0.026 0.000 1.032 28 I CA -1.128 60.184 61.300 0.020 0.000 1.073 28 I CB 2.189 40.160 38.000 -0.047 0.000 1.251 28 I HN 0.242 nan 8.210 nan 0.000 0.426 29 V N 4.903 124.840 119.914 0.038 0.000 2.487 29 V HA 0.767 4.904 4.120 0.029 0.000 0.298 29 V C -0.029 176.066 176.094 0.000 0.000 1.028 29 V CA -0.444 61.866 62.300 0.017 0.000 0.860 29 V CB 1.628 33.469 31.823 0.031 0.000 0.991 29 V HN 0.840 nan 8.190 nan 0.000 0.427 30 A N 3.839 126.626 122.820 -0.055 0.000 2.374 30 A HA 1.043 5.380 4.320 0.029 0.000 0.317 30 A C -0.329 177.158 177.584 -0.162 0.000 1.094 30 A CA -0.183 51.800 52.037 -0.090 0.000 0.765 30 A CB 1.872 20.776 19.000 -0.160 0.000 1.268 30 A HN 1.537 nan 8.150 nan 0.000 0.438 31 A N 0.365 123.109 122.820 -0.127 0.000 2.587 31 A HA 1.014 5.352 4.320 0.029 0.000 0.293 31 A C 0.071 177.621 177.584 -0.057 0.000 1.087 31 A CA 0.083 52.023 52.037 -0.161 0.000 0.692 31 A CB 1.152 20.096 19.000 -0.094 0.000 1.291 31 A HN 2.870 nan 8.150 nan 0.000 0.407 32 G N -1.314 107.366 108.800 -0.200 0.000 2.343 32 G HA2 0.275 4.252 3.960 0.029 0.000 0.562 32 G HA3 0.275 4.252 3.960 0.029 0.000 0.562 32 G C -1.577 173.230 174.900 -0.156 0.000 1.269 32 G CA -0.395 44.659 45.100 -0.076 0.000 1.011 32 G HN 1.378 nan 8.290 nan 0.000 0.498 33 W N -0.084 121.413 121.300 0.328 0.000 2.839 33 W HA 0.774 5.460 4.660 0.043 0.000 0.334 33 W C 0.195 176.764 176.519 0.084 0.000 1.064 33 W CA 0.007 57.500 57.345 0.246 0.000 1.236 33 W CB 2.567 32.083 29.460 0.093 0.000 1.405 33 W HN 1.364 nan 8.180 nan 0.000 0.478 34 A N 1.698 124.739 122.820 0.367 0.000 2.609 34 A HA 0.849 5.186 4.320 0.029 0.000 0.291 34 A C -1.423 176.349 177.584 0.313 0.000 1.096 34 A CA -0.687 51.393 52.037 0.071 0.000 0.684 34 A CB 2.021 20.755 19.000 -0.442 0.000 1.282 34 A HN 0.388 nan 8.150 nan 0.000 0.412 35 S N -1.197 114.595 115.700 0.153 0.000 2.549 35 S HA 0.591 5.078 4.470 0.029 0.000 0.280 35 S C -0.407 174.298 174.600 0.174 0.000 1.109 35 S CA -0.213 58.140 58.200 0.255 0.000 0.905 35 S CB 0.957 64.202 63.200 0.076 0.000 1.081 35 S HN 1.385 nan 8.310 nan 0.000 0.477 36 Y N 1.756 122.221 120.300 0.275 0.000 2.468 36 Y HA 0.636 5.202 4.550 0.027 0.000 0.268 36 Y C 1.243 177.168 175.900 0.041 0.000 1.177 36 Y CA 0.209 58.396 58.100 0.144 0.000 1.265 36 Y CB -0.005 38.467 38.460 0.019 0.000 1.103 36 Y HN 0.783 nan 8.280 nan 0.000 0.522 37 G N -0.547 108.140 108.800 -0.188 0.000 4.003 37 G HA2 -0.055 3.922 3.960 0.029 0.000 0.204 37 G HA3 -0.055 3.922 3.960 0.029 0.000 0.204 37 G C -2.232 172.591 174.900 -0.128 0.000 1.077 37 G CA -0.418 44.620 45.100 -0.104 0.000 0.872 37 G HN 0.245 nan 8.290 nan 0.000 0.350 38 P HA 0.332 nan 4.420 nan 0.000 0.271 38 P C 0.898 178.144 177.300 -0.090 0.000 1.233 38 P CA 0.510 63.554 63.100 -0.093 0.000 0.789 38 P CB 0.481 32.175 31.700 -0.011 0.000 0.951 39 T N -1.511 112.987 114.554 -0.093 0.000 2.821 39 T HA -0.139 4.228 4.350 0.029 0.000 0.267 39 T C 0.890 175.466 174.700 -0.206 0.000 1.046 39 T CA 1.017 63.043 62.100 -0.122 0.000 1.139 39 T CB -0.333 68.473 68.868 -0.104 0.000 0.871 39 T HN 0.495 nan 8.240 nan 0.000 0.454 40 Q N 1.320 120.946 119.800 -0.290 0.000 2.395 40 Q HA 0.102 4.459 4.340 0.029 0.000 0.271 40 Q C -0.502 175.027 176.000 -0.785 0.000 1.026 40 Q CA 0.536 55.990 55.803 -0.582 0.000 0.900 40 Q CB 0.448 28.749 28.738 -0.728 0.000 1.266 40 Q HN 0.271 nan 8.270 nan 0.000 0.430 41 K N 2.517 122.448 120.400 -0.782 0.000 2.340 41 K HA 0.485 4.822 4.320 0.029 0.000 0.244 41 K C -1.120 175.209 176.600 -0.452 0.000 0.973 41 K CA -0.761 55.286 56.287 -0.401 0.000 0.828 41 K CB 1.527 34.002 32.500 -0.041 0.000 1.226 41 K HN 0.572 nan 8.250 nan 0.000 0.437 42 W N -0.107 121.461 121.300 0.446 0.000 2.962 42 W HA 0.377 5.052 4.660 0.025 0.000 0.341 42 W C 0.196 177.066 176.519 0.585 0.000 1.155 42 W CA -1.007 56.656 57.345 0.529 0.000 1.165 42 W CB 1.763 31.441 29.460 0.364 0.000 1.435 42 W HN 0.754 nan 8.180 nan 0.000 0.546 43 G N 0.992 110.095 108.800 0.506 0.000 2.525 43 G HA2 0.313 4.290 3.960 0.029 0.000 0.287 43 G HA3 0.313 4.290 3.960 0.029 0.000 0.287 43 G C -1.924 172.996 174.900 0.034 0.000 1.350 43 G CA -0.847 44.282 45.100 0.048 0.000 1.039 43 G HN 0.086 nan 8.290 nan 0.000 0.513 44 P HA -0.030 nan 4.420 nan 0.000 0.228 44 P C 1.353 178.506 177.300 -0.246 0.000 1.151 44 P CA 0.989 63.567 63.100 -0.869 0.000 0.770 44 P CB 0.196 31.339 31.700 -0.930 0.000 0.786 45 Q N -1.033 118.725 119.800 -0.070 0.000 2.432 45 Q HA 0.194 4.551 4.340 0.029 0.000 0.205 45 Q C 1.204 177.316 176.000 0.187 0.000 0.945 45 Q CA 0.496 56.335 55.803 0.061 0.000 0.924 45 Q CB -0.191 28.607 28.738 0.100 0.000 1.016 45 Q HN 0.189 nan 8.270 nan 0.000 0.503 46 G N 2.013 110.938 108.800 0.209 0.000 2.593 46 G HA2 -0.265 3.712 3.960 0.029 0.000 0.237 46 G HA3 -0.265 3.712 3.960 0.029 0.000 0.237 46 G C -0.988 173.921 174.900 0.015 0.000 1.312 46 G CA -0.172 45.029 45.100 0.169 0.000 0.896 46 G HN 0.320 nan 8.290 nan 0.000 0.574 47 D N 0.525 120.717 120.400 -0.346 0.000 2.427 47 D HA 0.404 5.062 4.640 0.029 0.000 0.226 47 D C 1.822 177.731 176.300 -0.651 0.000 1.076 47 D CA -0.329 53.268 54.000 -0.671 0.000 0.849 47 D CB 0.539 40.621 40.800 -1.196 0.000 1.052 47 D HN 0.655 nan 8.370 nan 0.000 0.515 48 R N 2.615 122.628 120.500 -0.812 0.000 2.280 48 R HA 0.024 4.381 4.340 0.029 0.000 0.207 48 R C 0.413 176.269 176.300 -0.740 0.000 1.043 48 R CA 0.824 55.996 56.100 -1.547 0.000 1.006 48 R CB 0.048 29.775 30.300 -0.956 0.000 0.885 48 R HN 0.362 nan 8.270 nan 0.000 0.467 49 E N 0.180 120.173 120.200 -0.346 0.000 2.472 49 E HA -0.010 4.357 4.350 0.029 0.000 0.196 49 E C -0.475 176.091 176.600 -0.055 0.000 1.033 49 E CA -0.052 56.271 56.400 -0.129 0.000 0.886 49 E CB 0.203 29.903 29.700 -0.001 0.000 0.944 49 E HN 0.326 nan 8.360 nan 0.000 0.492 50 H N 2.186 121.117 119.070 -0.231 0.000 2.502 50 H HA 0.179 4.752 4.556 0.028 0.000 0.327 50 H C -2.184 173.063 175.328 -0.135 0.000 1.099 50 H CA -2.196 53.739 56.048 -0.188 0.000 1.323 50 H CB 0.842 30.399 29.762 -0.342 0.000 1.450 50 H HN -0.130 nan 8.280 nan 0.000 0.502 51 P HA 0.071 nan 4.420 nan 0.000 0.277 51 P C -0.552 176.554 177.300 -0.324 0.000 1.240 51 P CA -0.499 62.416 63.100 -0.308 0.000 0.798 51 P CB 0.939 32.481 31.700 -0.263 0.000 0.979 52 D N 1.640 121.959 120.400 -0.134 0.000 2.342 52 D HA -0.009 4.649 4.640 0.029 0.000 0.260 52 D C 0.250 176.505 176.300 -0.075 0.000 1.278 52 D CA 0.370 54.324 54.000 -0.077 0.000 0.910 52 D CB 0.340 41.157 40.800 0.029 0.000 1.079 52 D HN 0.233 nan 8.370 nan 0.000 0.496 53 Q N 2.272 122.014 119.800 -0.096 0.000 2.211 53 Q HA 0.336 4.694 4.340 0.029 0.000 0.231 53 Q C 0.659 176.657 176.000 -0.004 0.000 0.865 53 Q CA -0.242 55.528 55.803 -0.055 0.000 0.997 53 Q CB 0.797 29.494 28.738 -0.068 0.000 1.101 53 Q HN 0.695 nan 8.270 nan 0.000 0.468 54 G N 1.049 109.872 108.800 0.038 0.000 2.327 54 G HA2 -0.180 3.797 3.960 0.029 0.000 0.159 54 G HA3 -0.180 3.797 3.960 0.029 0.000 0.159 54 G C -0.189 174.696 174.900 -0.025 0.000 1.056 54 G CA -0.650 44.498 45.100 0.079 0.000 0.751 54 G HN 0.238 nan 8.290 nan 0.000 0.488 55 L N 0.374 121.514 121.223 -0.139 0.000 2.483 55 L HA 0.279 4.636 4.340 0.029 0.000 0.275 55 L C 2.497 179.152 176.870 -0.359 0.000 1.220 55 L CA 0.070 54.763 54.840 -0.245 0.000 0.833 55 L CB 0.380 42.273 42.059 -0.276 0.000 1.102 55 L HN 0.402 nan 8.230 nan 0.000 0.490 56 I N -0.950 119.508 120.570 -0.186 0.000 2.614 56 I HA -0.075 4.112 4.170 0.029 0.000 0.258 56 I C 0.830 176.818 176.117 -0.215 0.000 1.189 56 I CA 0.681 61.899 61.300 -0.138 0.000 1.462 56 I CB -0.081 37.920 38.000 0.002 0.000 1.092 56 I HN 0.457 nan 8.210 nan 0.000 0.442 57 C N 2.123 121.256 119.300 -0.278 0.000 2.344 57 C HA 0.437 4.914 4.460 0.029 0.000 0.326 57 C C 1.334 176.137 174.990 -0.313 0.000 1.201 57 C CA -0.595 58.277 59.018 -0.243 0.000 1.410 57 C CB 0.361 28.016 27.740 -0.142 0.000 2.070 57 C HN 0.388 nan 8.230 nan 0.000 0.445 58 H N 1.612 120.639 119.070 -0.071 0.000 2.555 58 H HA 0.050 4.624 4.556 0.029 0.000 0.269 58 H C 0.468 175.725 175.328 -0.118 0.000 0.988 58 H CA 0.857 56.855 56.048 -0.084 0.000 1.178 58 H CB 0.349 30.073 29.762 -0.063 0.000 1.373 58 H HN 0.707 nan 8.280 nan 0.000 0.588 59 D N 0.289 120.661 120.400 -0.047 0.000 2.388 59 D HA 0.330 4.987 4.640 0.029 0.000 0.221 59 D C 0.442 176.618 176.300 -0.207 0.000 1.133 59 D CA 0.106 54.041 54.000 -0.108 0.000 0.831 59 D CB 0.666 41.425 40.800 -0.067 0.000 0.962 59 D HN 0.246 nan 8.370 nan 0.000 0.502 60 A N -0.185 122.490 122.820 -0.242 0.000 2.566 60 A HA 0.593 4.930 4.320 0.029 0.000 0.292 60 A C -0.892 176.496 177.584 -0.327 0.000 1.112 60 A CA -0.686 51.154 52.037 -0.328 0.000 0.707 60 A CB 1.030 19.909 19.000 -0.201 0.000 1.302 60 A HN -0.107 nan 8.150 nan 0.000 0.409 61 F N 0.093 119.976 119.950 -0.111 0.000 2.444 61 F HA 0.344 4.888 4.527 0.029 0.000 0.331 61 F C 1.412 177.076 175.800 -0.226 0.000 1.167 61 F CA -0.528 57.383 58.000 -0.149 0.000 1.262 61 F CB 0.390 39.312 39.000 -0.130 0.000 1.196 61 F HN 0.611 nan 8.300 nan 0.000 0.583 62 C N 2.627 121.894 119.300 -0.055 0.000 2.596 62 C HA 0.381 4.859 4.460 0.029 0.000 0.414 62 C C 1.381 176.152 174.990 -0.364 0.000 1.396 62 C CA 0.968 59.791 59.018 -0.325 0.000 1.698 62 C CB -1.245 26.205 27.740 -0.484 0.000 2.572 62 C HN 1.187 nan 8.230 nan 0.000 0.604 63 G N 3.853 112.360 108.800 -0.488 0.000 2.176 63 G HA2 0.029 4.007 3.960 0.029 0.000 0.253 63 G HA3 0.029 4.007 3.960 0.029 0.000 0.253 63 G C 0.191 174.983 174.900 -0.181 0.000 0.979 63 G CA 0.273 45.095 45.100 -0.464 0.000 0.641 63 G HN 1.697 nan 8.290 nan 0.000 0.530 64 A N -0.478 122.251 122.820 -0.153 0.000 2.271 64 A HA 0.814 5.152 4.320 0.029 0.000 0.288 64 A C 0.207 177.820 177.584 0.048 0.000 1.094 64 A CA -0.089 51.948 52.037 0.001 0.000 0.828 64 A CB 0.949 19.932 19.000 -0.028 0.000 1.091 64 A HN 1.411 nan 8.150 nan 0.000 0.493 65 L N 1.812 123.076 121.223 0.070 0.000 2.305 65 L HA 0.579 4.936 4.340 0.029 0.000 0.281 65 L C 0.034 176.902 176.870 -0.002 0.000 1.085 65 L CA 0.183 55.090 54.840 0.112 0.000 0.813 65 L CB 1.114 43.199 42.059 0.044 0.000 1.157 65 L HN 0.809 nan 8.230 nan 0.000 0.436 66 V N 3.257 123.178 119.914 0.012 0.000 3.158 66 V HA 0.782 4.919 4.120 0.029 0.000 0.311 66 V C -0.533 175.536 176.094 -0.042 0.000 1.181 66 V CA -0.812 61.460 62.300 -0.045 0.000 1.054 66 V CB 1.930 33.721 31.823 -0.052 0.000 1.085 66 V HN 1.032 nan 8.190 nan 0.000 0.446 67 M N 0.484 120.036 119.600 -0.080 0.000 2.569 67 M HA 0.756 5.254 4.480 0.029 0.000 0.279 67 M C -1.570 174.685 176.300 -0.075 0.000 1.253 67 M CA -0.754 54.495 55.300 -0.086 0.000 0.867 67 M CB 2.679 35.197 32.600 -0.137 0.000 1.727 67 M HN 0.655 nan 8.290 nan 0.000 0.467 68 K N 1.659 122.020 120.400 -0.065 0.000 2.328 68 K HA 0.764 5.102 4.320 0.029 0.000 0.246 68 K C -1.442 175.128 176.600 -0.051 0.000 0.955 68 K CA -0.636 55.621 56.287 -0.049 0.000 0.817 68 K CB 2.840 35.319 32.500 -0.035 0.000 1.208 68 K HN 0.661 nan 8.250 nan 0.000 0.432 69 I N 2.315 122.867 120.570 -0.031 0.000 2.382 69 I HA 0.247 4.435 4.170 0.029 0.000 0.286 69 I C 0.851 176.973 176.117 0.007 0.000 1.002 69 I CA -0.096 61.198 61.300 -0.009 0.000 1.135 69 I CB 1.224 39.211 38.000 -0.022 0.000 1.288 69 I HN 0.962 nan 8.210 nan 0.000 0.448 70 G N 6.007 114.814 108.800 0.011 0.000 2.634 70 G HA2 -0.392 3.586 3.960 0.029 0.000 0.309 70 G HA3 -0.392 3.586 3.960 0.029 0.000 0.309 70 G C 0.412 175.310 174.900 -0.004 0.000 1.265 70 G CA 0.642 45.746 45.100 0.008 0.000 0.998 70 G HN 0.699 nan 8.290 nan 0.000 0.551 71 N N 1.089 119.789 118.700 -0.001 0.000 2.453 71 N HA 0.403 5.161 4.740 0.029 0.000 0.270 71 N C 0.950 176.459 175.510 -0.002 0.000 1.195 71 N CA 0.982 54.029 53.050 -0.005 0.000 0.902 71 N CB -0.157 38.328 38.487 -0.004 0.000 1.186 71 N HN 0.949 nan 8.380 nan 0.000 0.510 72 S N -1.684 114.015 115.700 -0.001 0.000 2.587 72 S HA 0.336 4.823 4.470 0.029 0.000 0.260 72 S C 1.073 175.671 174.600 -0.002 0.000 1.353 72 S CA -0.334 57.866 58.200 0.000 0.000 0.995 72 S CB 0.389 63.590 63.200 0.001 0.000 0.912 72 S HN 0.276 nan 8.310 nan 0.000 0.568 73 G N 0.898 109.699 108.800 0.002 0.000 2.630 73 G HA2 0.387 4.365 3.960 0.029 0.000 0.236 73 G HA3 0.387 4.365 3.960 0.029 0.000 0.236 73 G C 0.366 175.262 174.900 -0.007 0.000 1.248 73 G CA -0.102 45.000 45.100 0.002 0.000 0.844 73 G HN 1.195 nan 8.290 nan 0.000 0.588 74 T N -1.357 113.188 114.554 -0.015 0.000 2.940 74 T HA 0.406 4.774 4.350 0.029 0.000 0.309 74 T C 0.188 174.868 174.700 -0.033 0.000 1.056 74 T CA -0.104 61.977 62.100 -0.032 0.000 1.137 74 T CB 0.663 69.505 68.868 -0.044 0.000 0.976 74 T HN 0.316 nan 8.240 nan 0.000 0.547 75 I N 4.020 124.559 120.570 -0.053 0.000 2.418 75 I HA 0.354 4.541 4.170 0.029 0.000 0.287 75 I C -2.459 173.592 176.117 -0.110 0.000 1.008 75 I CA -3.052 58.212 61.300 -0.061 0.000 1.104 75 I CB 2.343 40.303 38.000 -0.067 0.000 1.264 75 I HN 0.414 nan 8.210 nan 0.000 0.438 76 P HA 0.064 nan 4.420 nan 0.000 0.268 76 P C 0.316 177.505 177.300 -0.185 0.000 1.204 76 P CA 0.015 63.037 63.100 -0.131 0.000 0.768 76 P CB 1.151 32.780 31.700 -0.118 0.000 0.842 77 V N 1.657 121.466 119.914 -0.175 0.000 2.911 77 V HA 0.005 4.142 4.120 0.029 0.000 0.237 77 V C 1.112 177.108 176.094 -0.163 0.000 1.156 77 V CA 0.514 62.691 62.300 -0.206 0.000 1.180 77 V CB -0.883 30.831 31.823 -0.181 0.000 0.932 77 V HN 0.641 nan 8.190 nan 0.000 0.483 78 N N 0.716 119.331 118.700 -0.141 0.000 1.222 78 N HA -0.295 4.463 4.740 0.029 0.000 0.134 78 N C 1.475 176.874 175.510 -0.184 0.000 0.787 78 N CA 2.740 55.704 53.050 -0.142 0.000 0.929 78 N CB -1.390 37.037 38.487 -0.100 0.000 1.170 78 N HN 0.568 nan 8.380 nan 0.000 0.541 79 T N -1.517 112.945 114.554 -0.153 0.000 3.072 79 T HA 0.399 4.766 4.350 0.029 0.000 0.266 79 T C 1.024 175.656 174.700 -0.115 0.000 1.127 79 T CA 1.539 63.544 62.100 -0.159 0.000 1.107 79 T CB -0.210 68.587 68.868 -0.118 0.000 0.910 79 T HN 1.215 nan 8.240 nan 0.000 0.513 80 G N 0.006 108.744 108.800 -0.103 0.000 2.368 80 G HA2 0.386 4.364 3.960 0.029 0.000 0.302 80 G HA3 0.386 4.364 3.960 0.029 0.000 0.302 80 G C -2.220 172.634 174.900 -0.075 0.000 1.329 80 G CA -1.091 43.962 45.100 -0.078 0.000 0.935 80 G HN 0.385 nan 8.290 nan 0.000 0.590 81 L N -0.303 120.885 121.223 -0.059 0.000 2.408 81 L HA 0.704 5.061 4.340 0.029 0.000 0.268 81 L C -1.251 175.707 176.870 0.146 0.000 0.986 81 L CA -0.756 54.057 54.840 -0.044 0.000 0.820 81 L CB 2.464 44.310 42.059 -0.355 0.000 1.303 81 L HN 0.574 nan 8.230 nan 0.000 0.411 82 F N 3.387 123.379 119.950 0.071 0.000 2.427 82 F HA 0.478 5.039 4.527 0.057 0.000 0.348 82 F C 0.484 176.373 175.800 0.148 0.000 1.125 82 F CA -0.503 57.550 58.000 0.090 0.000 0.989 82 F CB 0.677 39.713 39.000 0.060 0.000 1.165 82 F HN 0.468 nan 8.300 nan 0.000 0.442 83 R N 3.555 123.904 120.500 -0.251 0.000 3.188 83 R HA -0.270 4.087 4.340 0.029 0.000 0.247 83 R C -1.460 174.909 176.300 0.116 0.000 0.918 83 R CA 0.750 56.758 56.100 -0.153 0.000 0.629 83 R CB -1.453 28.653 30.300 -0.324 0.000 1.087 83 R HN 0.702 nan 8.270 nan 0.000 0.462 84 W N 1.000 122.289 121.300 -0.018 0.000 2.551 84 W HA 0.524 5.189 4.660 0.009 0.000 0.330 84 W C -0.520 176.029 176.519 0.050 0.000 1.063 84 W CA -0.643 56.714 57.345 0.021 0.000 1.222 84 W CB 1.182 30.652 29.460 0.016 0.000 1.349 84 W HN -0.035 nan 8.180 nan 0.000 0.536 85 V N 6.126 125.689 119.914 -0.585 0.000 2.495 85 V HA 0.695 4.832 4.120 0.029 0.000 0.298 85 V C 0.514 175.838 176.094 -1.284 0.000 1.031 85 V CA -1.078 60.888 62.300 -0.556 0.000 0.871 85 V CB 0.682 32.336 31.823 -0.281 0.000 0.988 85 V HN 0.782 nan 8.190 nan 0.000 0.432 86 A N 6.440 128.641 122.820 -1.033 0.000 2.296 86 A HA 0.736 5.073 4.320 0.029 0.000 0.264 86 A C -2.388 174.923 177.584 -0.454 0.000 1.097 86 A CA -1.274 50.170 52.037 -0.987 0.000 0.811 86 A CB -0.250 18.286 19.000 -0.774 0.000 1.072 86 A HN 0.690 nan 8.150 nan 0.000 0.495 87 P HA 0.069 nan 4.420 nan 0.000 0.270 87 P C 0.267 177.520 177.300 -0.079 0.000 1.223 87 P CA -0.288 62.727 63.100 -0.142 0.000 0.785 87 P CB 0.397 32.048 31.700 -0.082 0.000 0.923 88 N N 1.852 120.523 118.700 -0.049 0.000 2.205 88 N HA -0.144 4.614 4.740 0.029 0.000 0.186 88 N C 1.051 176.566 175.510 0.008 0.000 1.015 88 N CA 1.241 54.281 53.050 -0.016 0.000 0.862 88 N CB -0.694 37.781 38.487 -0.020 0.000 0.986 88 N HN 0.559 nan 8.380 nan 0.000 0.429 89 N N 0.350 119.051 118.700 0.002 0.000 2.336 89 N HA -0.013 4.745 4.740 0.029 0.000 0.189 89 N C -0.233 175.293 175.510 0.026 0.000 1.113 89 N CA -0.002 53.055 53.050 0.013 0.000 0.858 89 N CB 0.016 38.505 38.487 0.004 0.000 0.970 89 N HN -0.102 nan 8.380 nan 0.000 0.471 90 V N 2.033 121.963 119.914 0.027 0.000 2.406 90 V HA 0.292 4.430 4.120 0.029 0.000 0.272 90 V C 0.020 176.187 176.094 0.121 0.000 1.043 90 V CA -0.389 61.930 62.300 0.031 0.000 0.915 90 V CB 0.619 32.423 31.823 -0.031 0.000 0.988 90 V HN 0.491 nan 8.190 nan 0.000 0.466 91 Q N 4.057 123.935 119.800 0.129 0.000 2.633 91 Q HA 0.774 5.132 4.340 0.029 0.000 0.289 91 Q C -0.389 175.688 176.000 0.128 0.000 0.940 91 Q CA -0.415 55.518 55.803 0.217 0.000 0.785 91 Q CB 2.236 31.073 28.738 0.165 0.000 1.467 91 Q HN 1.187 nan 8.270 nan 0.000 0.401 92 G N -0.183 108.697 108.800 0.134 0.000 2.353 92 G HA2 0.408 4.385 3.960 0.029 0.000 0.615 92 G HA3 0.408 4.385 3.960 0.029 0.000 0.615 92 G C -0.986 173.956 174.900 0.069 0.000 1.280 92 G CA -0.365 44.779 45.100 0.073 0.000 1.000 92 G HN 1.286 nan 8.290 nan 0.000 0.516 93 A N -0.474 122.359 122.820 0.022 0.000 2.498 93 A HA 0.577 4.914 4.320 0.029 0.000 0.239 93 A C 0.740 178.306 177.584 -0.030 0.000 1.068 93 A CA 0.180 52.210 52.037 -0.012 0.000 0.766 93 A CB -0.086 18.892 19.000 -0.038 0.000 1.003 93 A HN 1.056 nan 8.150 nan 0.000 0.497 94 I N 2.315 122.844 120.570 -0.068 0.000 2.352 94 I HA 0.180 4.367 4.170 0.029 0.000 0.290 94 I C 0.092 176.102 176.117 -0.180 0.000 1.036 94 I CA 0.173 61.409 61.300 -0.107 0.000 1.336 94 I CB 1.020 38.951 38.000 -0.115 0.000 1.407 94 I HN 0.538 nan 8.210 nan 0.000 0.497 95 T N 7.596 122.068 114.554 -0.136 0.000 2.779 95 T HA 0.532 4.899 4.350 0.029 0.000 0.280 95 T C -0.104 174.529 174.700 -0.112 0.000 0.987 95 T CA -0.502 61.517 62.100 -0.135 0.000 0.966 95 T CB 1.185 70.002 68.868 -0.085 0.000 0.933 95 T HN 0.285 nan 8.240 nan 0.000 0.442 96 L N 4.554 125.710 121.223 -0.111 0.000 2.289 96 L HA 0.662 5.020 4.340 0.029 0.000 0.285 96 L C -0.507 176.387 176.870 0.040 0.000 1.049 96 L CA -0.755 54.065 54.840 -0.033 0.000 0.804 96 L CB 0.908 42.956 42.059 -0.017 0.000 1.195 96 L HN 0.527 nan 8.230 nan 0.000 0.428 97 I N 2.030 122.652 120.570 0.086 0.000 2.607 97 I HA 0.244 4.431 4.170 0.029 0.000 0.290 97 I C -0.909 175.362 176.117 0.256 0.000 1.129 97 I CA -0.788 60.600 61.300 0.147 0.000 1.042 97 I CB 1.948 40.002 38.000 0.089 0.000 1.242 97 I HN 0.337 nan 8.210 nan 0.000 0.421 98 Y N 4.731 125.159 120.300 0.213 0.000 2.511 98 Y HA 0.142 4.708 4.550 0.026 0.000 0.332 98 Y C 0.539 176.572 175.900 0.222 0.000 1.177 98 Y CA 0.129 58.370 58.100 0.235 0.000 1.422 98 Y CB 0.528 39.111 38.460 0.205 0.000 1.271 98 Y HN 0.559 nan 8.280 nan 0.000 0.550 99 N N 4.948 123.506 118.700 -0.236 0.000 2.402 99 N HA 0.126 4.884 4.740 0.029 0.000 0.252 99 N C -1.430 173.860 175.510 -0.366 0.000 1.118 99 N CA 0.182 53.102 53.050 -0.217 0.000 0.945 99 N CB 0.013 38.370 38.487 -0.217 0.000 1.147 99 N HN 0.704 nan 8.380 nan 0.000 0.495 100 D N 1.138 121.375 120.400 -0.272 0.000 2.652 100 D HA 0.362 5.019 4.640 0.029 0.000 0.285 100 D C -0.978 175.192 176.300 -0.217 0.000 1.173 100 D CA -0.504 53.242 54.000 -0.423 0.000 0.981 100 D CB 1.730 42.015 40.800 -0.859 0.000 1.440 100 D HN 0.050 nan 8.370 nan 0.000 0.485 101 V N 2.372 122.184 119.914 -0.170 0.000 2.555 101 V HA 0.288 4.426 4.120 0.029 0.000 0.286 101 V C -1.923 174.243 176.094 0.119 0.000 1.044 101 V CA -1.168 61.119 62.300 -0.022 0.000 1.026 101 V CB 1.009 32.820 31.823 -0.020 0.000 0.981 101 V HN 0.466 nan 8.190 nan 0.000 0.480 102 P HA 0.132 nan 4.420 nan 0.000 0.264 102 P C 0.974 178.384 177.300 0.183 0.000 1.183 102 P CA 1.572 64.807 63.100 0.224 0.000 0.763 102 P CB 0.447 32.218 31.700 0.118 0.000 0.807 103 G N 2.241 111.170 108.800 0.214 0.000 2.199 103 G HA2 -0.268 3.710 3.960 0.029 0.000 0.254 103 G HA3 -0.268 3.710 3.960 0.029 0.000 0.254 103 G C 0.646 175.646 174.900 0.168 0.000 0.982 103 G CA 0.566 45.758 45.100 0.153 0.000 0.632 103 G HN 0.710 nan 8.290 nan 0.000 0.529 104 T N -3.136 111.541 114.554 0.206 0.000 3.182 104 T HA 0.455 4.822 4.350 0.029 0.000 0.277 104 T C 1.341 176.106 174.700 0.109 0.000 1.013 104 T CA 0.419 62.590 62.100 0.117 0.000 0.900 104 T CB -0.064 68.834 68.868 0.050 0.000 1.098 104 T HN 0.246 nan 8.240 nan 0.000 0.543 105 Y N 1.540 121.885 120.300 0.076 0.000 2.519 105 Y HA 0.321 4.887 4.550 0.026 0.000 0.287 105 Y C 2.535 178.464 175.900 0.048 0.000 1.128 105 Y CA 0.491 58.639 58.100 0.081 0.000 1.282 105 Y CB -0.320 38.182 38.460 0.070 0.000 1.027 105 Y HN 0.453 nan 8.280 nan 0.000 0.551 106 G N 0.532 109.440 108.800 0.180 0.000 2.471 106 G HA2 -0.263 3.714 3.960 0.029 0.000 0.219 106 G HA3 -0.263 3.714 3.960 0.029 0.000 0.219 106 G C 1.322 176.262 174.900 0.066 0.000 1.125 106 G CA 1.018 46.181 45.100 0.106 0.000 0.775 106 G HN 0.467 nan 8.290 nan 0.000 0.548 107 N N 0.382 119.120 118.700 0.062 0.000 2.270 107 N HA 0.042 4.800 4.740 0.029 0.000 0.198 107 N C -0.058 175.461 175.510 0.016 0.000 1.117 107 N CA -0.423 52.648 53.050 0.034 0.000 0.845 107 N CB -0.300 38.207 38.487 0.034 0.000 0.980 107 N HN 0.014 nan 8.380 nan 0.000 0.486 108 N N 0.617 119.328 118.700 0.018 0.000 2.467 108 N HA 0.259 5.017 4.740 0.029 0.000 0.262 108 N C -0.175 175.287 175.510 -0.080 0.000 1.234 108 N CA -0.119 52.910 53.050 -0.035 0.000 0.952 108 N CB 1.181 39.629 38.487 -0.065 0.000 1.158 108 N HN 0.419 nan 8.380 nan 0.000 0.463 109 S N -1.708 113.913 115.700 -0.131 0.000 2.607 109 S HA 0.861 5.348 4.470 0.029 0.000 0.273 109 S C 0.123 174.618 174.600 -0.175 0.000 1.148 109 S CA -0.168 57.959 58.200 -0.122 0.000 0.833 109 S CB 1.542 64.700 63.200 -0.071 0.000 1.130 109 S HN 0.966 nan 8.310 nan 0.000 0.470 110 G N 0.668 109.387 108.800 -0.134 0.000 2.741 110 G HA2 0.339 4.317 3.960 0.029 0.000 0.222 110 G HA3 0.339 4.317 3.960 0.029 0.000 0.222 110 G C -0.235 174.521 174.900 -0.239 0.000 1.364 110 G CA 0.131 45.152 45.100 -0.132 0.000 0.866 110 G HN 2.503 nan 8.290 nan 0.000 0.555 111 S N -1.707 113.849 115.700 -0.240 0.000 2.587 111 S HA 0.756 5.244 4.470 0.029 0.000 0.269 111 S C -1.273 173.199 174.600 -0.213 0.000 1.154 111 S CA -0.867 57.166 58.200 -0.279 0.000 0.824 111 S CB 1.763 64.910 63.200 -0.089 0.000 1.118 111 S HN 1.459 nan 8.310 nan 0.000 0.462 112 F N 1.383 121.377 119.950 0.073 0.000 2.450 112 F HA 0.690 5.240 4.527 0.038 0.000 0.332 112 F C 0.829 176.664 175.800 0.059 0.000 1.093 112 F CA -0.958 57.079 58.000 0.062 0.000 1.003 112 F CB 1.924 40.979 39.000 0.092 0.000 1.151 112 F HN 0.628 nan 8.300 nan 0.000 0.474 113 S N 1.681 117.528 115.700 0.245 0.000 2.537 113 S HA 0.711 5.198 4.470 0.029 0.000 0.275 113 S C -0.537 174.147 174.600 0.141 0.000 1.272 113 S CA -0.589 57.688 58.200 0.129 0.000 1.050 113 S CB 1.218 64.458 63.200 0.067 0.000 0.961 113 S HN 0.340 nan 8.310 nan 0.000 0.496 114 V N 3.566 123.566 119.914 0.144 0.000 2.808 114 V HA 0.446 4.584 4.120 0.029 0.000 0.308 114 V C -0.692 175.506 176.094 0.173 0.000 1.099 114 V CA -0.955 61.462 62.300 0.195 0.000 0.920 114 V CB 2.036 34.060 31.823 0.336 0.000 1.014 114 V HN 0.908 nan 8.190 nan 0.000 0.425 115 N N 3.953 122.739 118.700 0.144 0.000 2.284 115 N HA 0.808 5.566 4.740 0.029 0.000 0.300 115 N C -1.452 174.170 175.510 0.187 0.000 1.047 115 N CA -0.753 52.380 53.050 0.138 0.000 0.821 115 N CB 2.630 41.148 38.487 0.053 0.000 1.337 115 N HN 0.529 nan 8.380 nan 0.000 0.482 116 I N 0.718 121.436 120.570 0.246 0.000 2.582 116 I HA 0.628 4.815 4.170 0.029 0.000 0.292 116 I C 0.059 176.270 176.117 0.156 0.000 1.066 116 I CA -0.770 60.645 61.300 0.192 0.000 1.053 116 I CB 2.231 40.355 38.000 0.208 0.000 1.241 116 I HN 0.564 nan 8.210 nan 0.000 0.421 117 G N 4.046 112.908 108.800 0.104 0.000 2.672 117 G HA2 0.568 4.545 3.960 0.029 0.000 0.292 117 G HA3 0.568 4.545 3.960 0.029 0.000 0.292 117 G C -1.566 173.371 174.900 0.061 0.000 1.375 117 G CA -0.723 44.424 45.100 0.079 0.000 0.890 117 G HN 0.443 nan 8.290 nan 0.000 0.476 118 K N 0.913 121.339 120.400 0.044 0.000 2.156 118 K HA 0.347 4.685 4.320 0.029 0.000 0.271 118 K C -0.849 175.751 176.600 -0.000 0.000 0.995 118 K CA -0.688 55.613 56.287 0.025 0.000 0.890 118 K CB 1.590 34.094 32.500 0.008 0.000 1.073 118 K HN 0.432 nan 8.250 nan 0.000 0.454 119 D N 1.839 122.230 120.400 -0.016 0.000 2.340 119 D HA 0.043 4.700 4.640 0.029 0.000 0.251 119 D C -0.010 176.271 176.300 -0.031 0.000 1.080 119 D CA -0.292 53.684 54.000 -0.040 0.000 0.971 119 D CB 1.107 41.860 40.800 -0.079 0.000 1.137 119 D HN 0.375 nan 8.370 nan 0.000 0.475 120 Q N 0.164 119.946 119.800 -0.030 0.000 2.392 120 Q HA 0.225 4.582 4.340 0.029 0.000 0.262 120 Q C -0.355 175.630 176.000 -0.024 0.000 1.003 120 Q CA 0.122 55.912 55.803 -0.022 0.000 0.888 120 Q CB 0.597 29.326 28.738 -0.016 0.000 1.260 120 Q HN 0.545 nan 8.270 nan 0.000 0.435 121 S N 0.000 115.687 115.700 -0.022 0.000 2.498 121 S HA 0.000 4.487 4.470 0.029 0.000 0.327 121 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 121 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517