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 3kc4_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 M N 0.911 120.510 119.600 -0.002 0.000 2.495 2 M HA 0.368 4.848 4.480 -0.000 0.000 0.237 2 M C 0.657 176.956 176.300 -0.001 0.000 1.131 2 M CA 0.936 56.235 55.300 -0.001 0.000 1.032 2 M CB -0.247 32.352 32.600 -0.001 0.000 1.513 2 M HN 0.806 nan 8.290 nan 0.000 0.488 3 Q N 1.705 121.504 119.800 -0.002 0.000 2.480 3 Q HA -0.143 4.197 4.340 -0.000 0.000 0.277 3 Q C -1.029 174.969 176.000 -0.003 0.000 1.005 3 Q CA 0.332 56.133 55.803 -0.002 0.000 1.005 3 Q CB -0.614 28.123 28.738 -0.001 0.000 1.263 3 Q HN 0.465 nan 8.270 nan 0.000 0.554 4 D N -2.068 118.330 120.400 -0.004 0.000 2.087 4 D HA 0.163 4.803 4.640 -0.000 0.000 0.161 4 D C -2.614 173.682 176.300 -0.007 0.000 1.196 4 D CA -0.807 53.190 54.000 -0.006 0.000 0.916 4 D CB 1.199 41.995 40.800 -0.006 0.000 2.216 4 D HN -0.082 nan 8.370 nan 0.000 0.512 5 P HA 0.024 nan 4.420 nan 0.000 0.213 5 P C 1.978 179.269 177.300 -0.014 0.000 1.169 5 P CA 0.324 63.418 63.100 -0.010 0.000 0.885 5 P CB 0.361 32.054 31.700 -0.011 0.000 0.779 6 I N -0.029 120.531 120.570 -0.017 0.000 2.185 6 I HA -0.265 3.905 4.170 -0.000 0.000 0.246 6 I C 2.195 178.302 176.117 -0.017 0.000 1.088 6 I CA 1.894 63.182 61.300 -0.020 0.000 1.347 6 I CB -2.009 35.978 38.000 -0.021 0.000 1.041 6 I HN -0.090 nan 8.210 nan 0.000 0.415 7 A N 0.541 123.354 122.820 -0.012 0.000 1.865 7 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 7 A C 2.233 179.812 177.584 -0.008 0.000 1.191 7 A CA 2.063 54.095 52.037 -0.008 0.000 0.623 7 A CB -0.883 18.114 19.000 -0.005 0.000 0.826 7 A HN 0.430 nan 8.150 nan 0.000 0.444 8 D N -0.774 119.621 120.400 -0.007 0.000 2.149 8 D HA -0.229 4.411 4.640 -0.000 0.000 0.194 8 D C 1.876 178.173 176.300 -0.006 0.000 1.001 8 D CA 1.931 55.928 54.000 -0.005 0.000 0.849 8 D CB -0.169 40.629 40.800 -0.004 0.000 0.939 8 D HN 0.485 nan 8.370 nan 0.000 0.449 9 M N 0.093 119.687 119.600 -0.010 0.000 2.126 9 M HA -0.209 4.271 4.480 -0.000 0.000 0.259 9 M C 2.404 178.697 176.300 -0.011 0.000 1.073 9 M CA 1.511 56.803 55.300 -0.013 0.000 1.103 9 M CB -0.197 32.389 32.600 -0.022 0.000 1.284 9 M HN -0.001 nan 8.290 nan 0.000 0.420 10 L N -1.002 120.211 121.223 -0.017 0.000 2.013 10 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 10 L C 2.362 179.225 176.870 -0.012 0.000 1.073 10 L CA 1.938 56.766 54.840 -0.020 0.000 0.753 10 L CB -1.776 40.267 42.059 -0.026 0.000 0.890 10 L HN 0.434 nan 8.230 nan 0.000 0.432 11 T N -0.830 113.720 114.554 -0.007 0.000 2.708 11 T HA -0.230 4.120 4.350 -0.000 0.000 0.266 11 T C 2.072 176.773 174.700 0.003 0.000 1.037 11 T CA 1.511 63.609 62.100 -0.002 0.000 1.146 11 T CB -0.212 68.656 68.868 -0.000 0.000 0.865 11 T HN 0.253 nan 8.240 nan 0.000 0.435 12 R N -0.037 120.466 120.500 0.003 0.000 2.276 12 R HA 0.254 4.594 4.340 -0.000 0.000 0.196 12 R C 2.121 178.429 176.300 0.014 0.000 0.961 12 R CA 0.282 56.387 56.100 0.008 0.000 1.024 12 R CB -0.124 30.180 30.300 0.007 0.000 0.940 12 R HN 0.389 nan 8.270 nan 0.000 0.480 13 I N 0.942 121.519 120.570 0.012 0.000 2.235 13 I HA -0.232 3.938 4.170 -0.000 0.000 0.241 13 I C 2.396 178.529 176.117 0.027 0.000 1.085 13 I CA 1.066 62.378 61.300 0.020 0.000 1.378 13 I CB -0.161 37.847 38.000 0.014 0.000 1.076 13 I HN 0.174 nan 8.210 nan 0.000 0.415 14 R N 0.716 121.225 120.500 0.015 0.000 2.090 14 R HA -0.080 4.260 4.340 -0.000 0.000 0.228 14 R C 1.784 178.096 176.300 0.020 0.000 1.110 14 R CA 1.360 57.469 56.100 0.016 0.000 0.973 14 R CB -0.879 29.422 30.300 0.000 0.000 0.869 14 R HN 0.278 nan 8.270 nan 0.000 0.440 15 N N 0.981 119.691 118.700 0.017 0.000 2.149 15 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 15 N C 1.791 177.317 175.510 0.027 0.000 1.019 15 N CA 1.905 54.966 53.050 0.018 0.000 0.857 15 N CB -0.409 38.087 38.487 0.013 0.000 0.997 15 N HN 0.544 nan 8.380 nan 0.000 0.426 16 G N -0.255 108.566 108.800 0.035 0.000 2.608 16 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.210 16 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.210 16 G C 1.403 176.348 174.900 0.074 0.000 1.139 16 G CA -0.080 45.046 45.100 0.044 0.000 0.812 16 G HN 0.234 nan 8.290 nan 0.000 0.529 17 Q N 0.482 120.339 119.800 0.095 0.000 2.062 17 Q HA -0.167 4.173 4.340 -0.000 0.000 0.209 17 Q C 2.934 179.017 176.000 0.139 0.000 0.996 17 Q CA 1.803 57.708 55.803 0.170 0.000 0.859 17 Q CB -0.276 28.553 28.738 0.152 0.000 0.920 17 Q HN 0.459 nan 8.270 nan 0.000 0.415 18 A N 0.633 123.492 122.820 0.066 0.000 1.969 18 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 18 A C 2.144 179.743 177.584 0.025 0.000 1.169 18 A CA 1.441 53.493 52.037 0.025 0.000 0.635 18 A CB -0.549 18.460 19.000 0.016 0.000 0.810 18 A HN 0.402 nan 8.150 nan 0.000 0.445 19 A N -1.206 121.639 122.820 0.041 0.000 2.206 19 A HA 0.139 4.459 4.320 -0.000 0.000 0.211 19 A C 0.819 178.435 177.584 0.053 0.000 1.158 19 A CA 0.802 52.861 52.037 0.036 0.000 0.761 19 A CB -0.362 18.658 19.000 0.034 0.000 0.801 19 A HN 0.570 nan 8.150 nan 0.000 0.473 20 N N -1.120 117.635 118.700 0.091 0.000 2.937 20 N HA -0.117 4.623 4.740 -0.000 0.000 0.248 20 N C -0.884 174.736 175.510 0.183 0.000 1.069 20 N CA 0.930 54.071 53.050 0.153 0.000 0.822 20 N CB -1.548 36.987 38.487 0.080 0.000 1.122 20 N HN 0.675 nan 8.380 nan 0.000 0.554 21 K N 0.855 121.334 120.400 0.131 0.000 2.416 21 K HA 0.374 4.694 4.320 -0.000 0.000 0.283 21 K C 1.002 177.647 176.600 0.075 0.000 1.037 21 K CA 0.655 56.989 56.287 0.079 0.000 0.995 21 K CB 0.640 33.167 32.500 0.045 0.000 0.938 21 K HN 0.268 nan 8.250 nan 0.000 0.475 22 A N 2.135 124.911 122.820 -0.073 0.000 2.535 22 A HA 0.498 4.818 4.320 -0.000 0.000 0.273 22 A C -0.162 177.267 177.584 -0.257 0.000 1.267 22 A CA 0.040 51.840 52.037 -0.396 0.000 0.940 22 A CB 0.287 18.942 19.000 -0.576 0.000 1.101 22 A HN 0.678 nan 8.150 nan 0.000 0.521 23 A N -1.211 121.541 122.820 -0.112 0.000 2.596 23 A HA 0.535 4.855 4.320 -0.000 0.000 0.305 23 A C -1.314 176.255 177.584 -0.025 0.000 1.032 23 A CA -0.006 51.990 52.037 -0.067 0.000 0.776 23 A CB 0.234 19.195 19.000 -0.064 0.000 1.253 23 A HN 1.107 nan 8.150 nan 0.000 0.402 24 V N 0.830 120.741 119.914 -0.005 0.000 3.126 24 V HA 0.963 5.083 4.120 -0.000 0.000 0.314 24 V C -0.056 176.046 176.094 0.014 0.000 1.138 24 V CA 0.213 62.517 62.300 0.007 0.000 1.034 24 V CB 2.359 34.190 31.823 0.013 0.000 1.075 24 V HN 1.475 nan 8.190 nan 0.000 0.442 25 T N 5.083 119.645 114.554 0.014 0.000 2.907 25 T HA 0.797 5.147 4.350 -0.000 0.000 0.292 25 T C -1.037 173.672 174.700 0.014 0.000 1.043 25 T CA -0.538 61.574 62.100 0.019 0.000 1.003 25 T CB 1.249 70.129 68.868 0.019 0.000 1.084 25 T HN 1.057 nan 8.240 nan 0.000 0.483 26 M N 2.861 122.469 119.600 0.014 0.000 2.694 26 M HA 0.547 5.027 4.480 -0.000 0.000 0.276 26 M C -3.384 172.919 176.300 0.004 0.000 1.167 26 M CA -2.231 53.074 55.300 0.007 0.000 0.849 26 M CB 0.473 33.075 32.600 0.003 0.000 1.705 26 M HN 0.208 nan 8.290 nan 0.000 0.504 27 P HA 0.129 nan 4.420 nan 0.000 0.263 27 P C -0.630 176.666 177.300 -0.006 0.000 1.195 27 P CA 0.585 63.685 63.100 0.001 0.000 0.762 27 P CB 0.418 32.118 31.700 0.000 0.000 0.799 28 S N 2.963 118.660 115.700 -0.005 0.000 2.404 28 S HA 0.272 4.742 4.470 -0.000 0.000 0.309 28 S C 0.316 174.906 174.600 -0.017 0.000 1.076 28 S CA -0.299 57.889 58.200 -0.019 0.000 1.095 28 S CB -0.250 62.942 63.200 -0.013 0.000 0.972 28 S HN 0.328 nan 8.310 nan 0.000 0.484 29 S N 3.302 118.988 115.700 -0.023 0.000 2.584 29 S HA 0.164 4.634 4.470 -0.000 0.000 0.270 29 S C 1.527 176.111 174.600 -0.027 0.000 1.346 29 S CA -0.325 57.864 58.200 -0.019 0.000 1.018 29 S CB 0.587 63.777 63.200 -0.018 0.000 0.899 29 S HN 0.884 nan 8.310 nan 0.000 0.542 30 K N 1.592 121.982 120.400 -0.017 0.000 2.052 30 K HA -0.213 4.107 4.320 -0.000 0.000 0.215 30 K C 1.852 178.433 176.600 -0.031 0.000 1.053 30 K CA 1.961 58.239 56.287 -0.015 0.000 0.934 30 K CB -0.408 32.089 32.500 -0.005 0.000 0.717 30 K HN 0.568 nan 8.250 nan 0.000 0.450 31 L N 1.654 122.857 121.223 -0.034 0.000 2.042 31 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 31 L C 2.195 179.012 176.870 -0.089 0.000 1.076 31 L CA 1.789 56.601 54.840 -0.047 0.000 0.749 31 L CB -0.345 41.696 42.059 -0.030 0.000 0.893 31 L HN 0.183 nan 8.230 nan 0.000 0.432 32 K N -1.309 119.033 120.400 -0.098 0.000 2.152 32 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 32 K C 1.881 178.321 176.600 -0.266 0.000 1.048 32 K CA 1.431 57.634 56.287 -0.139 0.000 0.933 32 K CB -0.308 32.130 32.500 -0.103 0.000 0.721 32 K HN 0.224 nan 8.250 nan 0.000 0.447 33 V N 1.439 121.191 119.914 -0.270 0.000 2.216 33 V HA -0.271 3.849 4.120 -0.000 0.000 0.243 33 V C 2.368 178.116 176.094 -0.577 0.000 1.044 33 V CA 2.125 64.148 62.300 -0.462 0.000 0.995 33 V CB -0.936 30.805 31.823 -0.137 0.000 0.633 33 V HN 0.360 nan 8.190 nan 0.000 0.446 34 A N -0.550 122.136 122.820 -0.224 0.000 2.093 34 A HA -0.208 4.112 4.320 -0.000 0.000 0.222 34 A C 2.153 179.665 177.584 -0.121 0.000 1.162 34 A CA 2.156 54.129 52.037 -0.107 0.000 0.655 34 A CB -0.669 18.305 19.000 -0.044 0.000 0.805 34 A HN 0.585 nan 8.150 nan 0.000 0.461 35 I N -0.997 119.462 120.570 -0.185 0.000 2.339 35 I HA -0.110 4.060 4.170 -0.000 0.000 0.245 35 I C 2.822 178.858 176.117 -0.136 0.000 1.096 35 I CA 0.773 62.000 61.300 -0.122 0.000 1.408 35 I CB -0.321 37.615 38.000 -0.106 0.000 1.092 35 I HN 0.288 nan 8.210 nan 0.000 0.423 36 A N 1.080 123.711 122.820 -0.315 0.000 2.139 36 A HA -0.248 4.072 4.320 -0.000 0.000 0.221 36 A C 1.827 179.436 177.584 0.041 0.000 1.159 36 A CA 2.124 53.998 52.037 -0.272 0.000 0.662 36 A CB -0.971 17.611 19.000 -0.697 0.000 0.796 36 A HN 0.484 nan 8.150 nan 0.000 0.463 37 N N -0.136 118.620 118.700 0.093 0.000 2.142 37 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 37 N C 1.693 177.284 175.510 0.135 0.000 1.023 37 N CA 1.810 55.040 53.050 0.300 0.000 0.852 37 N CB -0.438 38.178 38.487 0.215 0.000 0.998 37 N HN 0.533 nan 8.380 nan 0.000 0.424 38 V N -0.775 119.179 119.914 0.067 0.000 2.407 38 V HA -0.012 4.108 4.120 -0.000 0.000 0.245 38 V C 1.788 177.875 176.094 -0.012 0.000 1.041 38 V CA 1.068 63.384 62.300 0.027 0.000 1.040 38 V CB -0.896 30.946 31.823 0.032 0.000 0.671 38 V HN 0.193 nan 8.190 nan 0.000 0.455 39 L N 1.422 122.688 121.223 0.072 0.000 2.043 39 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 39 L C 2.950 179.821 176.870 0.000 0.000 1.075 39 L CA 2.743 57.672 54.840 0.148 0.000 0.752 39 L CB -1.051 41.151 42.059 0.239 0.000 0.891 39 L HN 0.535 nan 8.230 nan 0.000 0.432 40 K N 0.696 121.126 120.400 0.051 0.000 2.076 40 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 40 K C 1.688 178.270 176.600 -0.031 0.000 1.051 40 K CA 1.177 57.496 56.287 0.055 0.000 0.949 40 K CB -0.247 32.319 32.500 0.109 0.000 0.726 40 K HN 0.305 nan 8.250 nan 0.000 0.443 41 E N 1.384 121.545 120.200 -0.064 0.000 2.033 41 E HA -0.179 4.171 4.350 -0.000 0.000 0.199 41 E C 2.042 178.522 176.600 -0.199 0.000 1.011 41 E CA 1.548 57.889 56.400 -0.100 0.000 0.815 41 E CB -0.040 29.611 29.700 -0.081 0.000 0.755 41 E HN 0.325 nan 8.360 nan 0.000 0.451 42 E N -0.473 119.482 120.200 -0.409 0.000 2.331 42 E HA -0.131 4.219 4.350 -0.000 0.000 0.199 42 E C 1.041 177.187 176.600 -0.756 0.000 1.008 42 E CA 1.028 56.942 56.400 -0.809 0.000 0.843 42 E CB -0.038 28.647 29.700 -1.692 0.000 0.761 42 E HN 0.468 nan 8.360 nan 0.000 0.507 43 G N 0.039 108.638 108.800 -0.335 0.000 2.165 43 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.226 43 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.226 43 G C 0.506 175.626 174.900 0.368 0.000 1.035 43 G CA 0.212 45.349 45.100 0.061 0.000 0.744 43 G HN 0.377 nan 8.290 nan 0.000 0.501 44 F N -0.327 119.723 119.950 0.168 0.000 2.653 44 F HA 0.405 4.932 4.527 0.000 0.000 0.288 44 F C 1.536 177.430 175.800 0.157 0.000 1.121 44 F CA 0.146 58.246 58.000 0.167 0.000 1.384 44 F CB 0.461 39.513 39.000 0.086 0.000 1.115 44 F HN 0.354 nan 8.300 nan 0.000 0.599 45 I N -2.904 117.843 120.570 0.294 0.000 2.865 45 I HA 0.471 4.641 4.170 -0.000 0.000 0.302 45 I C 0.439 176.614 176.117 0.097 0.000 1.140 45 I CA -0.817 60.586 61.300 0.171 0.000 1.021 45 I CB 2.284 40.377 38.000 0.154 0.000 1.233 45 I HN -0.243 nan 8.210 nan 0.000 0.427 46 E N 2.264 122.478 120.200 0.022 0.000 2.001 46 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 46 E C -0.164 176.432 176.600 -0.007 0.000 1.002 46 E CA 2.672 59.055 56.400 -0.028 0.000 0.819 46 E CB 0.172 29.818 29.700 -0.090 0.000 0.769 46 E HN 0.957 nan 8.360 nan 0.000 0.454 47 D N -2.910 117.499 120.400 0.015 0.000 2.838 47 D HA 0.310 4.950 4.640 -0.000 0.000 0.334 47 D C -1.105 175.255 176.300 0.100 0.000 1.315 47 D CA -0.738 53.251 54.000 -0.019 0.000 0.917 47 D CB 0.305 41.045 40.800 -0.100 0.000 1.435 47 D HN 0.097 nan 8.370 nan 0.000 0.517 48 F N -2.671 117.270 119.950 -0.016 0.000 2.678 48 F HA 0.796 5.323 4.527 0.000 0.000 0.308 48 F C -1.680 174.112 175.800 -0.014 0.000 1.118 48 F CA -0.917 57.075 58.000 -0.013 0.000 0.959 48 F CB 1.720 40.717 39.000 -0.005 0.000 1.305 48 F HN 0.351 nan 8.300 nan 0.000 0.443 49 K N 2.061 122.518 120.400 0.094 0.000 2.523 49 K HA 0.689 5.009 4.320 -0.000 0.000 0.257 49 K C -1.973 174.713 176.600 0.143 0.000 0.932 49 K CA -1.167 55.133 56.287 0.021 0.000 0.812 49 K CB 3.189 35.679 32.500 -0.016 0.000 1.326 49 K HN 0.543 nan 8.250 nan 0.000 0.433 50 V N 2.934 122.920 119.914 0.121 0.000 2.334 50 V HA 0.195 4.315 4.120 -0.000 0.000 0.281 50 V C -0.577 175.553 176.094 0.060 0.000 1.016 50 V CA -0.808 61.561 62.300 0.115 0.000 0.832 50 V CB 1.266 33.171 31.823 0.136 0.000 0.999 50 V HN 0.636 nan 8.190 nan 0.000 0.439 51 E N 3.934 124.161 120.200 0.046 0.000 1.993 51 E HA 0.277 4.627 4.350 -0.000 0.000 0.271 51 E C 0.875 177.489 176.600 0.024 0.000 1.008 51 E CA -0.257 56.160 56.400 0.028 0.000 0.814 51 E CB 1.514 31.228 29.700 0.022 0.000 1.098 51 E HN 0.743 nan 8.360 nan 0.000 0.407 52 G N 3.004 111.816 108.800 0.021 0.000 3.574 52 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.262 52 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.262 52 G C 0.566 175.473 174.900 0.012 0.000 1.231 52 G CA -0.344 44.766 45.100 0.017 0.000 1.608 52 G HN 0.343 nan 8.290 nan 0.000 0.628 53 D N -0.728 119.679 120.400 0.011 0.000 2.097 53 D HA -0.094 4.546 4.640 -0.000 0.000 0.195 53 D C 1.469 177.773 176.300 0.007 0.000 0.989 53 D CA 1.751 55.756 54.000 0.008 0.000 0.827 53 D CB 0.053 40.858 40.800 0.008 0.000 0.966 53 D HN 0.161 nan 8.370 nan 0.000 0.456 54 T N -1.726 112.832 114.554 0.007 0.000 3.918 54 T HA 0.137 4.487 4.350 -0.000 0.000 0.318 54 T C -1.569 173.135 174.700 0.006 0.000 0.885 54 T CA -0.477 61.627 62.100 0.006 0.000 0.947 54 T CB -0.379 68.492 68.868 0.005 0.000 1.170 54 T HN 0.464 nan 8.240 nan 0.000 0.612 55 K N 0.565 120.970 120.400 0.008 0.000 2.806 55 K HA 0.274 4.594 4.320 -0.000 0.000 0.293 55 K C -3.650 172.957 176.600 0.011 0.000 1.135 55 K CA -1.370 54.922 56.287 0.008 0.000 0.960 55 K CB 0.223 32.727 32.500 0.007 0.000 1.374 55 K HN -0.135 nan 8.250 nan 0.000 0.400 56 P HA 0.153 nan 4.420 nan 0.000 0.275 56 P C -1.134 176.177 177.300 0.018 0.000 1.227 56 P CA 0.208 63.319 63.100 0.019 0.000 0.781 56 P CB 0.738 32.449 31.700 0.018 0.000 0.906 57 E N 1.280 121.496 120.200 0.027 0.000 2.331 57 E HA 0.391 4.741 4.350 -0.000 0.000 0.275 57 E C -1.234 175.392 176.600 0.043 0.000 0.895 57 E CA -1.014 55.401 56.400 0.025 0.000 0.753 57 E CB 2.017 31.730 29.700 0.021 0.000 1.216 57 E HN 0.222 nan 8.360 nan 0.000 0.434 58 L N 2.700 123.946 121.223 0.038 0.000 2.272 58 L HA 0.258 4.598 4.340 -0.000 0.000 0.284 58 L C -0.544 176.370 176.870 0.074 0.000 1.045 58 L CA -0.224 54.657 54.840 0.067 0.000 0.842 58 L CB 0.577 42.635 42.059 -0.001 0.000 1.224 58 L HN 0.384 nan 8.230 nan 0.000 0.430 59 E N 6.039 126.297 120.200 0.097 0.000 1.998 59 E HA 0.230 4.580 4.350 -0.000 0.000 0.257 59 E C -1.267 175.389 176.600 0.094 0.000 1.038 59 E CA -0.399 56.040 56.400 0.066 0.000 0.869 59 E CB 0.013 29.737 29.700 0.040 0.000 1.135 59 E HN 0.618 nan 8.360 nan 0.000 0.430 60 L N 1.112 122.391 121.223 0.094 0.000 2.295 60 L HA 0.658 4.998 4.340 -0.000 0.000 0.285 60 L C -0.002 176.892 176.870 0.041 0.000 1.035 60 L CA -0.869 54.041 54.840 0.116 0.000 0.806 60 L CB 1.680 43.823 42.059 0.141 0.000 1.214 60 L HN -0.085 nan 8.230 nan 0.000 0.426 61 T N 4.727 119.289 114.554 0.013 0.000 2.780 61 T HA 0.458 4.808 4.350 -0.000 0.000 0.294 61 T C 0.202 174.866 174.700 -0.060 0.000 0.949 61 T CA -0.275 61.794 62.100 -0.052 0.000 1.074 61 T CB 0.798 69.620 68.868 -0.076 0.000 0.910 61 T HN 0.429 nan 8.240 nan 0.000 0.501 62 L N 3.661 124.814 121.223 -0.117 0.000 2.313 62 L HA 0.366 4.706 4.340 -0.000 0.000 0.282 62 L C 0.811 177.546 176.870 -0.225 0.000 1.092 62 L CA -0.571 54.203 54.840 -0.109 0.000 0.831 62 L CB 0.497 42.504 42.059 -0.087 0.000 1.159 62 L HN 0.479 nan 8.230 nan 0.000 0.442 63 K N 2.035 122.386 120.400 -0.081 0.000 2.355 63 K HA 0.231 4.551 4.320 -0.000 0.000 0.270 63 K C -1.104 175.478 176.600 -0.030 0.000 1.003 63 K CA 0.057 56.269 56.287 -0.125 0.000 0.957 63 K CB 0.499 33.003 32.500 0.007 0.000 0.939 63 K HN 0.245 nan 8.250 nan 0.000 0.482 64 Y N 1.182 121.263 120.300 -0.364 0.000 2.634 64 Y HA 0.396 4.946 4.550 -0.000 0.000 0.340 64 Y C -0.085 175.369 175.900 -0.743 0.000 1.058 64 Y CA -1.200 56.724 58.100 -0.293 0.000 1.081 64 Y CB 1.234 39.599 38.460 -0.159 0.000 1.295 64 Y HN 0.558 nan 8.280 nan 0.000 0.487 65 F N -0.844 119.215 119.950 0.181 0.000 3.087 65 F HA 0.099 4.626 4.527 -0.000 0.000 0.371 65 F C 0.649 176.476 175.800 0.045 0.000 1.144 65 F CA -0.099 57.959 58.000 0.097 0.000 1.030 65 F CB 0.809 39.854 39.000 0.075 0.000 1.366 65 F HN 0.415 nan 8.300 nan 0.000 0.522 66 Q N -0.709 119.160 119.800 0.114 0.000 1.469 66 Q HA 0.275 4.615 4.340 -0.000 0.000 0.142 66 Q C 0.697 176.623 176.000 -0.123 0.000 0.735 66 Q CA 0.961 56.778 55.803 0.022 0.000 0.682 66 Q CB 0.152 28.914 28.738 0.039 0.000 1.162 66 Q HN 0.426 nan 8.270 nan 0.000 0.341 67 G N 0.710 109.318 108.800 -0.321 0.000 2.370 67 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.174 67 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.174 67 G C -0.338 173.906 174.900 -1.094 0.000 1.002 67 G CA 0.047 44.624 45.100 -0.872 0.000 0.730 67 G HN 0.325 nan 8.290 nan 0.000 0.497 68 K N 0.133 120.318 120.400 -0.358 0.000 2.551 68 K HA 0.721 5.041 4.320 -0.000 0.000 0.269 68 K C 0.362 177.145 176.600 0.305 0.000 0.949 68 K CA -0.147 56.146 56.287 0.009 0.000 0.849 68 K CB 1.742 34.242 32.500 0.000 0.000 1.411 68 K HN 0.760 nan 8.250 nan 0.000 0.432 69 A N 1.409 124.463 122.820 0.390 0.000 2.475 69 A HA 0.258 4.578 4.320 -0.000 0.000 0.239 69 A C -0.493 177.336 177.584 0.409 0.000 1.087 69 A CA -0.158 52.183 52.037 0.507 0.000 0.779 69 A CB 0.363 19.570 19.000 0.345 0.000 1.036 69 A HN 0.340 nan 8.150 nan 0.000 0.506 70 V N 1.896 122.014 119.914 0.339 0.000 2.347 70 V HA 0.529 4.649 4.120 -0.000 0.000 0.280 70 V C -0.165 175.873 176.094 -0.093 0.000 1.021 70 V CA 0.248 62.516 62.300 -0.054 0.000 0.847 70 V CB 0.655 32.160 31.823 -0.530 0.000 0.990 70 V HN 1.140 nan 8.190 nan 0.000 0.444 71 V N 2.243 122.055 119.914 -0.171 0.000 3.242 71 V HA 0.661 4.781 4.120 -0.000 0.000 0.298 71 V C -0.278 175.676 176.094 -0.234 0.000 1.352 71 V CA -0.634 61.468 62.300 -0.331 0.000 1.052 71 V CB 2.364 34.021 31.823 -0.277 0.000 1.101 71 V HN 0.628 nan 8.190 nan 0.000 0.446 72 E N 0.486 120.533 120.200 -0.255 0.000 2.603 72 E HA 0.319 4.669 4.350 -0.000 0.000 0.218 72 E C 0.077 176.604 176.600 -0.123 0.000 0.878 72 E CA 0.839 57.148 56.400 -0.150 0.000 1.348 72 E CB 1.427 31.062 29.700 -0.109 0.000 1.318 72 E HN 1.024 nan 8.360 nan 0.000 0.673 73 S N 0.246 115.829 115.700 -0.195 0.000 2.587 73 S HA 0.663 5.133 4.470 -0.000 0.000 0.269 73 S C -1.120 173.223 174.600 -0.428 0.000 1.154 73 S CA -0.892 57.183 58.200 -0.208 0.000 0.824 73 S CB 2.320 65.502 63.200 -0.031 0.000 1.118 73 S HN 0.140 nan 8.310 nan 0.000 0.462 74 I N 0.897 121.183 120.570 -0.473 0.000 2.758 74 I HA 0.579 4.749 4.170 -0.000 0.000 0.283 74 I C -2.358 173.626 176.117 -0.222 0.000 1.566 74 I CA 0.120 61.157 61.300 -0.438 0.000 1.084 74 I CB 1.729 39.594 38.000 -0.225 0.000 1.469 74 I HN 0.961 nan 8.210 nan 0.000 0.422 75 Q N 4.688 124.400 119.800 -0.148 0.000 2.702 75 Q HA 0.511 4.851 4.340 -0.000 0.000 0.289 75 Q C -1.878 174.188 176.000 0.109 0.000 0.923 75 Q CA -0.771 55.081 55.803 0.080 0.000 0.787 75 Q CB 1.792 30.643 28.738 0.189 0.000 1.476 75 Q HN 0.659 nan 8.270 nan 0.000 0.402 76 R N 0.693 121.236 120.500 0.072 0.000 2.229 76 R HA 0.593 4.933 4.340 -0.000 0.000 0.332 76 R C -0.354 175.979 176.300 0.055 0.000 0.989 76 R CA 0.203 56.329 56.100 0.044 0.000 0.842 76 R CB 0.707 31.017 30.300 0.016 0.000 1.119 76 R HN 0.513 nan 8.270 nan 0.000 0.456 77 V N 0.444 120.390 119.914 0.054 0.000 3.199 77 V HA 0.426 4.546 4.120 -0.000 0.000 0.331 77 V C -0.166 175.920 176.094 -0.013 0.000 1.446 77 V CA 0.082 62.404 62.300 0.036 0.000 1.120 77 V CB 0.766 32.629 31.823 0.067 0.000 1.051 77 V HN 0.573 nan 8.190 nan 0.000 0.495 78 S N 0.763 116.448 115.700 -0.026 0.000 3.088 78 S HA 0.271 4.741 4.470 -0.000 0.000 0.249 78 S C 0.350 174.919 174.600 -0.052 0.000 0.877 78 S CA -0.759 57.402 58.200 -0.066 0.000 1.184 78 S CB 0.321 63.462 63.200 -0.098 0.000 1.170 78 S HN 0.854 nan 8.310 nan 0.000 0.603 79 R N 2.061 122.544 120.500 -0.029 0.000 2.547 79 R HA 0.070 4.410 4.340 -0.000 0.000 0.269 79 R C -2.992 173.294 176.300 -0.023 0.000 0.968 79 R CA -0.170 55.917 56.100 -0.020 0.000 1.101 79 R CB -1.297 28.997 30.300 -0.011 0.000 0.898 79 R HN 0.022 nan 8.270 nan 0.000 0.416 80 P HA 0.162 nan 4.420 nan 0.000 0.276 80 P C 0.238 177.531 177.300 -0.011 0.000 1.230 80 P CA 0.446 63.538 63.100 -0.015 0.000 0.776 80 P CB 1.201 32.895 31.700 -0.009 0.000 0.888 81 G N 1.029 109.824 108.800 -0.010 0.000 2.164 81 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.212 81 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.212 81 G C -0.644 174.248 174.900 -0.013 0.000 1.031 81 G CA 0.087 45.183 45.100 -0.007 0.000 0.730 81 G HN 0.727 nan 8.290 nan 0.000 0.501 82 L N -1.616 119.591 121.223 -0.026 0.000 3.206 82 L HA 0.752 5.092 4.340 -0.000 0.000 0.260 82 L C -1.144 175.675 176.870 -0.084 0.000 0.959 82 L CA -0.832 53.982 54.840 -0.045 0.000 1.061 82 L CB 1.065 43.098 42.059 -0.042 0.000 1.760 82 L HN 0.290 nan 8.230 nan 0.000 0.495 83 R N 4.731 125.145 120.500 -0.144 0.000 2.626 83 R HA 0.743 5.083 4.340 -0.000 0.000 0.274 83 R C -0.724 175.345 176.300 -0.386 0.000 1.031 83 R CA -0.753 55.159 56.100 -0.312 0.000 0.898 83 R CB 2.210 32.210 30.300 -0.499 0.000 1.222 83 R HN 0.816 nan 8.270 nan 0.000 0.455 84 I N -1.249 119.086 120.570 -0.393 0.000 3.078 84 I HA 0.498 4.668 4.170 -0.000 0.000 0.318 84 I C -0.935 174.925 176.117 -0.427 0.000 1.016 84 I CA -0.710 60.431 61.300 -0.265 0.000 1.130 84 I CB 1.193 39.115 38.000 -0.130 0.000 1.397 84 I HN 0.683 nan 8.210 nan 0.000 0.570 85 Y N 1.597 121.899 120.300 0.003 0.000 2.555 85 Y HA 0.294 4.844 4.550 -0.000 0.000 0.307 85 Y C -0.471 175.431 175.900 0.003 0.000 1.138 85 Y CA -0.968 57.134 58.100 0.004 0.000 1.335 85 Y CB 0.956 39.418 38.460 0.003 0.000 1.115 85 Y HN 0.531 nan 8.280 nan 0.000 0.565 86 K N 1.431 121.922 120.400 0.152 0.000 2.149 86 K HA 0.436 4.756 4.320 -0.000 0.000 0.245 86 K C 0.202 176.855 176.600 0.087 0.000 1.024 86 K CA -0.647 55.694 56.287 0.091 0.000 0.899 86 K CB 0.925 33.459 32.500 0.057 0.000 1.038 86 K HN 0.471 nan 8.250 nan 0.000 0.496 87 R N 0.813 121.346 120.500 0.054 0.000 2.580 87 R HA 0.084 4.424 4.340 -0.000 0.000 0.267 87 R C 1.110 177.433 176.300 0.038 0.000 1.125 87 R CA -0.422 55.701 56.100 0.039 0.000 1.188 87 R CB 0.304 30.619 30.300 0.025 0.000 1.155 87 R HN 0.530 nan 8.270 nan 0.000 0.586 88 K N 0.389 120.808 120.400 0.030 0.000 2.504 88 K HA -0.075 4.245 4.320 -0.000 0.000 0.195 88 K C -0.263 176.351 176.600 0.024 0.000 1.036 88 K CA 1.098 57.401 56.287 0.028 0.000 0.984 88 K CB 0.359 32.872 32.500 0.021 0.000 0.788 88 K HN 0.447 nan 8.250 nan 0.000 0.488 89 D N 0.614 121.026 120.400 0.021 0.000 2.623 89 D HA 0.035 4.675 4.640 -0.000 0.000 0.252 89 D C -0.214 176.095 176.300 0.016 0.000 1.294 89 D CA 0.198 54.208 54.000 0.017 0.000 0.824 89 D CB 0.809 41.617 40.800 0.014 0.000 1.070 89 D HN 0.468 nan 8.370 nan 0.000 0.487 90 E N -0.729 119.482 120.200 0.019 0.000 2.490 90 E HA 0.087 4.437 4.350 -0.000 0.000 0.184 90 E C 0.406 177.018 176.600 0.019 0.000 0.927 90 E CA -0.237 56.173 56.400 0.016 0.000 1.387 90 E CB 0.106 29.814 29.700 0.014 0.000 1.570 90 E HN -0.020 nan 8.360 nan 0.000 0.762 91 L N 3.824 125.062 121.223 0.025 0.000 2.640 91 L HA 0.029 4.369 4.340 -0.000 0.000 0.300 91 L C -2.005 174.884 176.870 0.032 0.000 1.259 91 L CA -0.467 54.391 54.840 0.031 0.000 0.879 91 L CB -0.341 41.738 42.059 0.035 0.000 1.125 91 L HN 0.023 nan 8.230 nan 0.000 0.507 92 P HA 0.233 nan 4.420 nan 0.000 0.301 92 P C -0.568 176.763 177.300 0.053 0.000 1.348 92 P CA -0.761 62.363 63.100 0.041 0.000 0.826 92 P CB 1.694 33.422 31.700 0.046 0.000 0.945 93 K N 1.797 122.223 120.400 0.044 0.000 2.044 93 K HA 0.053 4.373 4.320 -0.000 0.000 0.204 93 K C 0.808 177.442 176.600 0.057 0.000 1.049 93 K CA 0.693 57.009 56.287 0.047 0.000 0.945 93 K CB -0.843 31.679 32.500 0.036 0.000 0.724 93 K HN 0.318 nan 8.250 nan 0.000 0.440 94 V N 0.673 120.618 119.914 0.052 0.000 5.505 94 V HA -0.228 3.892 4.120 -0.000 0.000 0.308 94 V C -0.012 176.111 176.094 0.047 0.000 0.390 94 V CA 0.922 63.259 62.300 0.062 0.000 0.721 94 V CB -2.523 29.367 31.823 0.111 0.000 0.530 94 V HN 0.548 nan 8.190 nan 0.000 1.422 95 M N -3.015 116.605 119.600 0.034 0.000 2.417 95 M HA -0.073 4.407 4.480 -0.000 0.000 0.205 95 M C -0.083 176.234 176.300 0.028 0.000 0.452 95 M CA 1.281 56.597 55.300 0.026 0.000 0.512 95 M CB -1.360 31.252 32.600 0.019 0.000 1.774 95 M HN 1.952 nan 8.290 nan 0.000 0.874 96 A N -0.765 122.077 122.820 0.036 0.000 2.294 96 A HA 0.581 4.901 4.320 -0.000 0.000 0.309 96 A C 0.424 178.039 177.584 0.051 0.000 1.002 96 A CA -0.097 51.965 52.037 0.042 0.000 1.043 96 A CB -0.115 18.914 19.000 0.050 0.000 1.358 96 A HN 0.864 nan 8.150 nan 0.000 0.361 97 G N 0.753 109.578 108.800 0.042 0.000 3.042 97 G HA2 0.316 4.276 3.960 -0.000 0.000 0.212 97 G HA3 0.316 4.276 3.960 -0.000 0.000 0.212 97 G C 0.981 175.905 174.900 0.041 0.000 1.166 97 G CA 0.693 45.818 45.100 0.041 0.000 0.767 97 G HN 0.620 nan 8.290 nan 0.000 0.546 98 L N 0.257 121.506 121.223 0.044 0.000 2.109 98 L HA 0.195 4.535 4.340 -0.000 0.000 0.207 98 L C 2.162 179.077 176.870 0.075 0.000 1.086 98 L CA 0.711 55.578 54.840 0.045 0.000 0.760 98 L CB -0.477 41.606 42.059 0.039 0.000 0.910 98 L HN 0.243 nan 8.230 nan 0.000 0.437 99 G N 0.156 109.022 108.800 0.111 0.000 2.695 99 G HA2 0.661 4.621 3.960 -0.000 0.000 0.213 99 G HA3 0.661 4.621 3.960 -0.000 0.000 0.213 99 G C -0.364 174.624 174.900 0.146 0.000 1.406 99 G CA -0.295 44.923 45.100 0.197 0.000 1.049 99 G HN 0.171 nan 8.290 nan 0.000 0.573 100 I N -4.354 116.314 120.570 0.163 0.000 3.298 100 I HA 0.782 4.952 4.170 -0.000 0.000 0.315 100 I C -1.008 175.171 176.117 0.103 0.000 1.293 100 I CA -1.577 59.797 61.300 0.124 0.000 0.926 100 I CB 1.840 39.920 38.000 0.134 0.000 1.321 100 I HN 0.847 nan 8.210 nan 0.000 0.487 101 A N 1.355 124.230 122.820 0.090 0.000 2.488 101 A HA 0.753 5.073 4.320 -0.000 0.000 0.298 101 A C -1.296 176.335 177.584 0.077 0.000 1.044 101 A CA -0.622 51.467 52.037 0.087 0.000 0.693 101 A CB 1.820 20.896 19.000 0.127 0.000 1.272 101 A HN 0.517 nan 8.150 nan 0.000 0.402 102 V N 2.092 122.044 119.914 0.064 0.000 2.432 102 V HA 0.487 4.607 4.120 -0.000 0.000 0.275 102 V C -0.212 175.913 176.094 0.051 0.000 1.043 102 V CA -0.277 62.055 62.300 0.053 0.000 0.925 102 V CB 1.213 33.059 31.823 0.039 0.000 0.985 102 V HN 0.643 nan 8.190 nan 0.000 0.466 103 V N 4.023 123.965 119.914 0.047 0.000 2.588 103 V HA 0.544 4.663 4.120 -0.000 0.000 0.304 103 V C -0.038 176.082 176.094 0.042 0.000 1.042 103 V CA -0.312 62.016 62.300 0.047 0.000 0.877 103 V CB 2.086 33.938 31.823 0.048 0.000 0.996 103 V HN 0.860 nan 8.190 nan 0.000 0.425 104 S N 3.209 118.937 115.700 0.047 0.000 2.537 104 S HA 0.866 5.336 4.470 -0.000 0.000 0.301 104 S C -0.141 174.493 174.600 0.057 0.000 1.092 104 S CA -0.042 58.185 58.200 0.045 0.000 1.048 104 S CB 1.651 64.877 63.200 0.044 0.000 1.053 104 S HN 1.061 nan 8.310 nan 0.000 0.501 105 T N 0.523 115.105 114.554 0.046 0.000 2.888 105 T HA 0.522 4.872 4.350 -0.000 0.000 0.288 105 T C -0.091 174.630 174.700 0.035 0.000 1.063 105 T CA -0.769 61.355 62.100 0.041 0.000 1.010 105 T CB 1.097 69.983 68.868 0.030 0.000 1.214 105 T HN 0.340 nan 8.240 nan 0.000 0.533 106 S N 1.105 116.819 115.700 0.023 0.000 3.122 106 S HA 0.264 4.734 4.470 -0.000 0.000 0.249 106 S C 0.494 175.101 174.600 0.012 0.000 1.334 106 S CA -0.493 57.716 58.200 0.014 0.000 1.251 106 S CB -0.606 62.594 63.200 -0.000 0.000 1.034 106 S HN 0.508 nan 8.310 nan 0.000 0.478 107 K N 0.078 120.488 120.400 0.016 0.000 2.971 107 K HA 0.302 4.622 4.320 -0.000 0.000 0.223 107 K C 0.864 177.474 176.600 0.015 0.000 1.864 107 K CA 0.529 56.825 56.287 0.014 0.000 1.245 107 K CB 0.179 32.687 32.500 0.013 0.000 2.182 107 K HN 0.366 nan 8.250 nan 0.000 0.504 108 G N 0.592 109.403 108.800 0.018 0.000 3.086 108 G HA2 0.490 4.450 3.960 -0.000 0.000 0.282 108 G HA3 0.490 4.450 3.960 -0.000 0.000 0.282 108 G C -1.282 173.631 174.900 0.022 0.000 1.343 108 G CA -0.380 44.731 45.100 0.018 0.000 0.895 108 G HN -0.083 nan 8.290 nan 0.000 0.557 109 V N 1.045 120.970 119.914 0.019 0.000 2.465 109 V HA 0.545 4.665 4.120 -0.000 0.000 0.279 109 V C 0.320 176.427 176.094 0.020 0.000 1.045 109 V CA 0.150 62.462 62.300 0.019 0.000 0.938 109 V CB 0.786 32.615 31.823 0.011 0.000 0.986 109 V HN 0.687 nan 8.190 nan 0.000 0.467 110 M N 2.230 121.844 119.600 0.025 0.000 2.508 110 M HA 0.556 5.036 4.480 -0.000 0.000 0.275 110 M C -0.187 176.131 176.300 0.030 0.000 1.251 110 M CA -0.489 54.826 55.300 0.025 0.000 1.433 110 M CB 2.052 34.668 32.600 0.026 0.000 1.688 110 M HN 0.579 nan 8.290 nan 0.000 0.777 111 T N -0.386 114.188 114.554 0.033 0.000 2.821 111 T HA 0.154 4.504 4.350 -0.000 0.000 0.306 111 T C -0.299 174.426 174.700 0.041 0.000 1.313 111 T CA -0.344 61.780 62.100 0.041 0.000 1.012 111 T CB 1.069 69.963 68.868 0.044 0.000 1.298 111 T HN 0.809 nan 8.240 nan 0.000 0.502 112 D N 2.510 122.939 120.400 0.048 0.000 2.248 112 D HA -0.271 4.369 4.640 -0.000 0.000 0.189 112 D C 1.568 177.891 176.300 0.038 0.000 1.011 112 D CA 1.686 55.714 54.000 0.046 0.000 0.868 112 D CB -0.161 40.671 40.800 0.054 0.000 0.931 112 D HN 0.567 nan 8.370 nan 0.000 0.449 113 R N 0.974 121.496 120.500 0.037 0.000 2.064 113 R HA 0.075 4.415 4.340 -0.000 0.000 0.228 113 R C 2.838 179.153 176.300 0.025 0.000 1.144 113 R CA 1.415 57.532 56.100 0.030 0.000 0.932 113 R CB -0.715 29.602 30.300 0.028 0.000 0.833 113 R HN 0.302 nan 8.270 nan 0.000 0.429 114 A N 1.729 124.564 122.820 0.025 0.000 1.842 114 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 114 A C 2.479 180.076 177.584 0.022 0.000 1.206 114 A CA 2.161 54.211 52.037 0.021 0.000 0.630 114 A CB -1.232 17.781 19.000 0.021 0.000 0.839 114 A HN 0.456 nan 8.150 nan 0.000 0.447 115 A N -0.473 122.363 122.820 0.026 0.000 1.985 115 A HA -0.307 4.013 4.320 -0.000 0.000 0.223 115 A C 2.189 179.788 177.584 0.025 0.000 1.189 115 A CA 2.477 54.531 52.037 0.027 0.000 0.658 115 A CB -0.654 18.366 19.000 0.034 0.000 0.820 115 A HN 0.662 nan 8.150 nan 0.000 0.464 116 R N -0.249 120.266 120.500 0.025 0.000 2.151 116 R HA -0.200 4.140 4.340 -0.000 0.000 0.220 116 R C 2.446 178.757 176.300 0.018 0.000 1.120 116 R CA 1.945 58.058 56.100 0.023 0.000 0.882 116 R CB -0.479 29.834 30.300 0.023 0.000 0.806 116 R HN 0.662 nan 8.270 nan 0.000 0.440 117 Q N 0.379 120.189 119.800 0.016 0.000 2.500 117 Q HA -0.034 4.306 4.340 -0.000 0.000 0.213 117 Q C 1.120 177.127 176.000 0.013 0.000 0.974 117 Q CA 1.350 57.161 55.803 0.013 0.000 0.918 117 Q CB -0.122 28.623 28.738 0.012 0.000 0.980 117 Q HN 0.476 nan 8.270 nan 0.000 0.505 118 A N 0.997 123.826 122.820 0.014 0.000 2.247 118 A HA 0.358 4.678 4.320 -0.000 0.000 0.205 118 A C 1.597 179.189 177.584 0.012 0.000 1.261 118 A CA 0.739 52.785 52.037 0.014 0.000 0.853 118 A CB -1.006 18.003 19.000 0.016 0.000 0.793 118 A HN 0.680 nan 8.150 nan 0.000 0.487 119 G N -2.214 106.592 108.800 0.011 0.000 2.184 119 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.264 119 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.264 119 G C -0.081 174.824 174.900 0.009 0.000 0.975 119 G CA 0.649 45.754 45.100 0.009 0.000 0.642 119 G HN 0.557 nan 8.290 nan 0.000 0.536 120 L N -0.884 120.346 121.223 0.012 0.000 2.506 120 L HA 0.774 5.114 4.340 -0.000 0.000 0.257 120 L C 0.174 177.056 176.870 0.020 0.000 0.964 120 L CA 0.199 55.047 54.840 0.013 0.000 0.836 120 L CB 1.661 43.727 42.059 0.012 0.000 1.384 120 L HN 0.910 nan 8.230 nan 0.000 0.410 121 G N 0.365 109.180 108.800 0.025 0.000 2.269 121 G HA2 0.534 4.494 3.960 -0.000 0.000 0.297 121 G HA3 0.534 4.494 3.960 -0.000 0.000 0.297 121 G C -0.455 174.475 174.900 0.051 0.000 1.340 121 G CA 0.215 45.337 45.100 0.037 0.000 1.240 121 G HN 0.888 nan 8.290 nan 0.000 0.596 122 G N 0.886 109.730 108.800 0.073 0.000 3.227 122 G HA2 0.685 4.645 3.960 -0.000 0.000 0.171 122 G HA3 0.685 4.645 3.960 -0.000 0.000 0.171 122 G C 0.295 175.269 174.900 0.124 0.000 1.463 122 G CA 0.014 45.188 45.100 0.124 0.000 1.016 122 G HN 0.872 nan 8.290 nan 0.000 0.594 123 E N -0.757 119.530 120.200 0.144 0.000 2.292 123 E HA 0.511 4.861 4.350 -0.000 0.000 0.258 123 E C -0.021 176.602 176.600 0.039 0.000 1.115 123 E CA -0.765 55.675 56.400 0.066 0.000 0.929 123 E CB 1.587 31.261 29.700 -0.043 0.000 1.161 123 E HN 0.572 nan 8.360 nan 0.000 0.453 124 I N -2.204 118.379 120.570 0.022 0.000 3.076 124 I HA 0.333 4.503 4.170 -0.000 0.000 0.313 124 I C 0.110 176.239 176.117 0.019 0.000 1.053 124 I CA -0.997 60.328 61.300 0.042 0.000 1.048 124 I CB 1.219 39.273 38.000 0.091 0.000 1.264 124 I HN 0.506 nan 8.210 nan 0.000 0.498 125 I N 1.077 121.673 120.570 0.042 0.000 4.774 125 I HA 0.222 4.392 4.170 -0.000 0.000 0.330 125 I C 0.354 176.508 176.117 0.063 0.000 1.287 125 I CA 0.425 61.739 61.300 0.022 0.000 1.311 125 I CB -0.077 37.923 38.000 0.001 0.000 1.315 125 I HN 0.987 nan 8.210 nan 0.000 0.459 126 C N -0.346 119.013 119.300 0.099 0.000 3.233 126 C HA 0.669 5.129 4.460 -0.000 0.000 0.358 126 C C -1.614 173.406 174.990 0.048 0.000 1.461 126 C CA -1.011 58.051 59.018 0.073 0.000 1.180 126 C CB 1.218 28.894 27.740 -0.107 0.000 1.604 126 C HN 0.354 nan 8.230 nan 0.000 0.437 127 Y N -1.756 118.534 120.300 -0.017 0.000 2.565 127 Y HA 0.798 5.348 4.550 -0.000 0.000 0.330 127 Y C -0.974 174.909 175.900 -0.028 0.000 1.150 127 Y CA -1.178 56.914 58.100 -0.013 0.000 1.055 127 Y CB 0.341 38.793 38.460 -0.013 0.000 1.337 127 Y HN 0.748 nan 8.280 nan 0.000 0.457 128 V N 1.015 120.810 119.914 -0.199 0.000 3.166 128 V HA 0.941 5.061 4.120 -0.000 0.000 0.317 128 V C 0.656 176.734 176.094 -0.027 0.000 1.136 128 V CA -0.779 61.403 62.300 -0.197 0.000 1.035 128 V CB 1.319 33.020 31.823 -0.203 0.000 1.110 128 V HN 1.180 nan 8.190 nan 0.000 0.450 129 A N 0.000 122.797 122.820 -0.038 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.046 52.037 0.016 0.000 0.836 129 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486