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 1b0o_1_A DATA FIRST_RESID 2 DATA SEQUENCE IVTQTMKGLD IQKVAGTWYS LAMAASDISL LDAQSAPLRV YVEELKPTPE DATA SEQUENCE GDLEILLQKW ENGEcAQKKI IAEKTKIPAV FKIDALNENK VLVLDTDYKK DATA SEQUENCE YLLFcMENSA EPEQSLAcQC LVRTPEVDDE ALEKFDKALK ALPMHIRLSF DATA SEQUENCE NPTQLEEQcH I 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.120 176.117 0.005 0.000 1.063 2 I CA 0.000 61.303 61.300 0.005 0.000 1.566 2 I CB 0.000 38.001 38.000 0.002 0.000 1.214 3 V N 3.301 123.221 119.914 0.010 0.000 2.540 3 V HA 0.157 4.277 4.120 -0.000 0.000 0.297 3 V C 1.601 177.703 176.094 0.014 0.000 1.024 3 V CA 1.377 63.684 62.300 0.012 0.000 1.105 3 V CB 0.253 32.089 31.823 0.023 0.000 0.938 3 V HN 0.408 nan 8.190 nan 0.000 0.482 4 T N 3.538 118.098 114.554 0.010 0.000 3.015 4 T HA 0.073 4.423 4.350 -0.000 0.000 0.250 4 T C 0.596 175.305 174.700 0.015 0.000 1.057 4 T CA 0.331 62.437 62.100 0.010 0.000 1.066 4 T CB 0.105 68.975 68.868 0.004 0.000 0.959 4 T HN 0.887 nan 8.240 nan 0.000 0.488 5 Q N 1.370 121.182 119.800 0.020 0.000 2.306 5 Q HA 0.643 4.983 4.340 -0.000 0.000 0.265 5 Q C -0.816 175.205 176.000 0.036 0.000 1.022 5 Q CA -0.750 55.069 55.803 0.026 0.000 0.853 5 Q CB 1.629 30.383 28.738 0.026 0.000 1.327 5 Q HN 0.143 nan 8.270 nan 0.000 0.449 6 T N -0.632 113.944 114.554 0.037 0.000 2.864 6 T HA 0.562 4.912 4.350 -0.000 0.000 0.299 6 T C -0.580 174.143 174.700 0.039 0.000 1.166 6 T CA -1.070 61.056 62.100 0.044 0.000 1.007 6 T CB 1.144 70.037 68.868 0.043 0.000 1.219 6 T HN 0.819 nan 8.240 nan 0.000 0.506 7 M N 1.878 121.502 119.600 0.040 0.000 2.105 7 M HA 0.448 4.928 4.480 -0.000 0.000 0.350 7 M C -0.220 176.103 176.300 0.038 0.000 1.308 7 M CA -0.085 55.232 55.300 0.028 0.000 1.108 7 M CB 0.275 32.873 32.600 -0.002 0.000 1.622 7 M HN 0.495 nan 8.290 nan 0.000 0.468 8 K N 3.561 123.984 120.400 0.038 0.000 2.295 8 K HA 0.356 4.676 4.320 -0.000 0.000 0.270 8 K C 0.725 177.359 176.600 0.057 0.000 1.011 8 K CA 0.777 57.089 56.287 0.041 0.000 0.953 8 K CB 0.432 32.954 32.500 0.037 0.000 0.956 8 K HN 1.070 nan 8.250 nan 0.000 0.477 9 G N 2.381 111.215 108.800 0.057 0.000 2.390 9 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.299 9 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.299 9 G C -0.145 174.823 174.900 0.114 0.000 1.002 9 G CA 0.283 45.426 45.100 0.072 0.000 0.979 9 G HN 0.476 nan 8.290 nan 0.000 0.513 10 L N 0.057 121.351 121.223 0.118 0.000 2.453 10 L HA 0.571 4.911 4.340 -0.000 0.000 0.272 10 L C 0.066 177.060 176.870 0.207 0.000 1.182 10 L CA -0.335 54.613 54.840 0.180 0.000 0.858 10 L CB 1.199 43.346 42.059 0.146 0.000 1.120 10 L HN 0.153 nan 8.230 nan 0.000 0.474 11 D N 4.634 125.225 120.400 0.318 0.000 2.477 11 D HA 0.088 4.728 4.640 -0.000 0.000 0.239 11 D C 0.962 177.393 176.300 0.218 0.000 1.102 11 D CA -0.373 53.730 54.000 0.171 0.000 0.901 11 D CB 0.552 41.342 40.800 -0.018 0.000 1.026 11 D HN 0.562 nan 8.370 nan 0.000 0.515 12 I N 2.837 123.528 120.570 0.201 0.000 2.700 12 I HA -0.161 4.008 4.170 -0.000 0.000 0.261 12 I C 1.744 177.937 176.117 0.127 0.000 1.219 12 I CA 1.204 62.620 61.300 0.194 0.000 1.463 12 I CB -0.310 37.843 38.000 0.255 0.000 1.092 12 I HN 0.390 nan 8.210 nan 0.000 0.452 13 Q N 0.395 120.244 119.800 0.081 0.000 2.187 13 Q HA -0.080 4.260 4.340 -0.000 0.000 0.199 13 Q C 2.023 178.042 176.000 0.032 0.000 0.957 13 Q CA 1.338 57.166 55.803 0.041 0.000 0.857 13 Q CB -0.093 28.652 28.738 0.012 0.000 0.929 13 Q HN 0.346 nan 8.270 nan 0.000 0.453 14 K N -0.464 119.930 120.400 -0.010 0.000 2.525 14 K HA -0.000 4.320 4.320 -0.000 0.000 0.192 14 K C 1.178 177.919 176.600 0.234 0.000 1.029 14 K CA 0.685 56.922 56.287 -0.084 0.000 1.029 14 K CB 0.304 32.405 32.500 -0.665 0.000 0.814 14 K HN 0.225 nan 8.250 nan 0.000 0.503 15 V N -2.642 117.468 119.914 0.327 0.000 3.647 15 V HA 0.313 4.433 4.120 -0.000 0.000 0.279 15 V C 0.659 176.992 176.094 0.397 0.000 1.314 15 V CA -0.325 62.242 62.300 0.446 0.000 1.125 15 V CB -0.281 31.703 31.823 0.267 0.000 0.907 15 V HN 0.050 nan 8.190 nan 0.000 0.434 16 A N 0.695 123.637 122.820 0.203 0.000 2.555 16 A HA 0.572 4.892 4.320 -0.000 0.000 0.233 16 A C 0.989 178.630 177.584 0.095 0.000 1.060 16 A CA 1.107 53.221 52.037 0.128 0.000 0.759 16 A CB -0.849 18.183 19.000 0.054 0.000 0.995 16 A HN 2.222 nan 8.150 nan 0.000 0.506 17 G N -0.321 108.505 108.800 0.043 0.000 2.353 17 G HA2 0.439 4.399 3.960 -0.000 0.000 0.615 17 G HA3 0.439 4.399 3.960 -0.000 0.000 0.615 17 G C -0.161 174.642 174.900 -0.162 0.000 1.280 17 G CA 0.106 45.147 45.100 -0.097 0.000 1.000 17 G HN 2.164 nan 8.290 nan 0.000 0.516 18 T N -2.055 112.341 114.554 -0.263 0.000 2.869 18 T HA 0.632 4.982 4.350 -0.000 0.000 0.295 18 T C -0.495 173.971 174.700 -0.390 0.000 0.987 18 T CA 0.056 62.026 62.100 -0.215 0.000 1.109 18 T CB 1.033 69.818 68.868 -0.140 0.000 0.932 18 T HN 0.783 nan 8.240 nan 0.000 0.518 19 W N 1.167 122.434 121.300 -0.055 0.000 3.033 19 W HA 0.591 5.251 4.660 -0.001 0.000 0.336 19 W C -1.491 174.969 176.519 -0.099 0.000 1.173 19 W CA -1.259 56.107 57.345 0.034 0.000 1.185 19 W CB 1.880 31.354 29.460 0.023 0.000 1.425 19 W HN 0.608 nan 8.180 nan 0.000 0.536 20 Y N 0.799 121.319 120.300 0.367 0.000 2.376 20 Y HA 0.334 4.884 4.550 0.000 0.000 0.340 20 Y C 0.403 176.463 175.900 0.265 0.000 0.965 20 Y CA -1.125 57.127 58.100 0.253 0.000 1.078 20 Y CB 2.071 40.624 38.460 0.155 0.000 1.193 20 Y HN 0.137 nan 8.280 nan 0.000 0.452 21 S N 4.513 120.446 115.700 0.387 0.000 3.900 21 S HA 0.086 4.556 4.470 -0.000 0.000 0.248 21 S C 1.498 176.332 174.600 0.389 0.000 1.310 21 S CA -0.213 58.181 58.200 0.322 0.000 0.915 21 S CB -0.320 63.023 63.200 0.238 0.000 1.588 21 S HN 0.739 nan 8.310 nan 0.000 0.472 22 L N 1.668 123.065 121.223 0.289 0.000 2.012 22 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 22 L C 0.931 177.997 176.870 0.327 0.000 1.073 22 L CA 1.255 56.256 54.840 0.268 0.000 0.748 22 L CB -0.195 41.944 42.059 0.133 0.000 0.891 22 L HN 0.624 nan 8.230 nan 0.000 0.431 23 A N -1.207 121.691 122.820 0.129 0.000 2.594 23 A HA 0.711 5.031 4.320 -0.000 0.000 0.291 23 A C -1.041 176.554 177.584 0.018 0.000 1.105 23 A CA -0.659 51.450 52.037 0.120 0.000 0.694 23 A CB 1.762 20.799 19.000 0.061 0.000 1.291 23 A HN 0.176 nan 8.150 nan 0.000 0.410 24 M N -0.362 119.348 119.600 0.184 0.000 2.569 24 M HA 0.854 5.334 4.480 -0.000 0.000 0.279 24 M C -0.622 175.832 176.300 0.256 0.000 1.253 24 M CA -0.700 54.712 55.300 0.187 0.000 0.867 24 M CB 2.299 34.976 32.600 0.128 0.000 1.727 24 M HN 1.484 nan 8.290 nan 0.000 0.467 25 A N 1.124 124.082 122.820 0.230 0.000 2.520 25 A HA 1.013 5.332 4.320 -0.000 0.000 0.298 25 A C -1.556 176.060 177.584 0.054 0.000 1.051 25 A CA -0.409 51.698 52.037 0.117 0.000 0.690 25 A CB 1.782 20.809 19.000 0.044 0.000 1.281 25 A HN 1.330 nan 8.150 nan 0.000 0.402 26 A N 0.362 123.205 122.820 0.038 0.000 2.498 26 A HA 0.723 5.042 4.320 -0.000 0.000 0.298 26 A C 0.888 178.499 177.584 0.044 0.000 1.075 26 A CA 0.193 52.247 52.037 0.028 0.000 0.714 26 A CB 0.943 19.957 19.000 0.023 0.000 1.299 26 A HN 1.905 nan 8.150 nan 0.000 0.407 27 S N -0.005 115.711 115.700 0.027 0.000 2.481 27 S HA 0.037 4.507 4.470 -0.000 0.000 0.231 27 S C -0.043 174.537 174.600 -0.034 0.000 0.996 27 S CA 0.959 59.178 58.200 0.032 0.000 0.942 27 S CB -0.148 63.048 63.200 -0.008 0.000 0.768 27 S HN 0.613 nan 8.310 nan 0.000 0.520 28 D N 0.430 120.817 120.400 -0.022 0.000 2.696 28 D HA 0.420 5.060 4.640 -0.000 0.000 0.251 28 D C 0.910 177.215 176.300 0.008 0.000 1.188 28 D CA -0.485 53.490 54.000 -0.041 0.000 0.876 28 D CB 1.635 42.404 40.800 -0.053 0.000 1.334 28 D HN 0.067 nan 8.370 nan 0.000 0.540 29 I N 0.875 121.461 120.570 0.026 0.000 2.229 29 I HA -0.358 3.812 4.170 -0.000 0.000 0.250 29 I C 2.165 178.293 176.117 0.018 0.000 1.096 29 I CA 1.450 62.770 61.300 0.032 0.000 1.358 29 I CB -0.310 37.711 38.000 0.035 0.000 1.047 29 I HN 0.276 nan 8.210 nan 0.000 0.422 30 S N 0.457 116.162 115.700 0.007 0.000 2.561 30 S HA 0.059 4.529 4.470 -0.000 0.000 0.225 30 S C 1.758 176.364 174.600 0.009 0.000 0.977 30 S CA 0.373 58.577 58.200 0.007 0.000 0.926 30 S CB -0.382 62.819 63.200 0.002 0.000 0.769 30 S HN 0.441 nan 8.310 nan 0.000 0.533 31 L N -0.160 121.068 121.223 0.008 0.000 2.240 31 L HA 0.217 4.557 4.340 -0.000 0.000 0.211 31 L C 1.728 178.604 176.870 0.010 0.000 1.106 31 L CA 1.008 55.852 54.840 0.008 0.000 0.793 31 L CB -0.252 41.810 42.059 0.005 0.000 0.927 31 L HN 0.372 nan 8.230 nan 0.000 0.446 32 L N -2.630 118.603 121.223 0.017 0.000 3.128 32 L HA 0.115 4.455 4.340 -0.000 0.000 0.277 32 L C 1.469 178.356 176.870 0.030 0.000 1.171 32 L CA -0.244 54.610 54.840 0.024 0.000 1.008 32 L CB 0.223 42.303 42.059 0.035 0.000 1.442 32 L HN -0.044 nan 8.230 nan 0.000 0.584 33 D N 1.935 122.349 120.400 0.023 0.000 2.156 33 D HA -0.133 4.507 4.640 -0.000 0.000 0.190 33 D C 1.172 177.483 176.300 0.018 0.000 0.998 33 D CA 1.732 55.743 54.000 0.019 0.000 0.842 33 D CB 0.168 40.977 40.800 0.016 0.000 0.974 33 D HN 0.308 nan 8.370 nan 0.000 0.447 34 A N -0.451 122.380 122.820 0.018 0.000 2.246 34 A HA 0.250 4.569 4.320 -0.000 0.000 0.291 34 A C 1.122 178.710 177.584 0.007 0.000 1.103 34 A CA -0.220 51.821 52.037 0.007 0.000 0.844 34 A CB 0.468 19.479 19.000 0.017 0.000 1.136 34 A HN 0.243 nan 8.150 nan 0.000 0.500 35 Q N -0.314 119.452 119.800 -0.057 0.000 2.291 35 Q HA -0.124 4.216 4.340 -0.000 0.000 0.206 35 Q C 1.752 177.784 176.000 0.054 0.000 0.976 35 Q CA 1.711 57.431 55.803 -0.137 0.000 0.875 35 Q CB -0.074 28.315 28.738 -0.581 0.000 0.927 35 Q HN 0.894 nan 8.270 nan 0.000 0.450 36 S N -1.079 114.692 115.700 0.118 0.000 2.535 36 S HA 0.339 4.809 4.470 -0.000 0.000 0.214 36 S C 0.735 175.406 174.600 0.119 0.000 0.980 36 S CA -0.112 58.215 58.200 0.211 0.000 0.907 36 S CB 0.360 63.688 63.200 0.213 0.000 0.790 36 S HN 0.283 nan 8.310 nan 0.000 0.510 37 A N 3.180 126.043 122.820 0.073 0.000 2.586 37 A HA 0.339 4.658 4.320 -0.000 0.000 0.231 37 A C -0.832 176.772 177.584 0.033 0.000 1.055 37 A CA -0.767 51.296 52.037 0.043 0.000 0.756 37 A CB -0.365 18.651 19.000 0.027 0.000 0.988 37 A HN 0.250 nan 8.150 nan 0.000 0.509 38 P HA -0.146 nan 4.420 nan 0.000 0.214 38 P C 0.702 178.003 177.300 0.002 0.000 1.169 38 P CA 1.073 64.182 63.100 0.016 0.000 0.908 38 P CB 0.071 31.779 31.700 0.013 0.000 0.791 39 L N -1.830 119.389 121.223 -0.008 0.000 2.791 39 L HA 0.200 4.540 4.340 -0.000 0.000 0.239 39 L C 0.832 177.660 176.870 -0.069 0.000 1.203 39 L CA -0.070 54.757 54.840 -0.022 0.000 1.002 39 L CB -1.337 40.718 42.059 -0.006 0.000 1.295 39 L HN -0.152 nan 8.230 nan 0.000 0.504 40 R N 1.487 121.935 120.500 -0.088 0.000 2.893 40 R HA 0.328 4.668 4.340 -0.000 0.000 0.243 40 R C -0.656 175.400 176.300 -0.406 0.000 1.481 40 R CA 0.029 56.005 56.100 -0.206 0.000 1.250 40 R CB -0.179 30.054 30.300 -0.111 0.000 1.213 40 R HN 0.097 nan 8.270 nan 0.000 0.609 41 V N 0.928 120.572 119.914 -0.450 0.000 2.604 41 V HA 0.583 4.703 4.120 -0.000 0.000 0.305 41 V C -1.175 174.586 176.094 -0.555 0.000 1.043 41 V CA -1.125 60.921 62.300 -0.422 0.000 0.888 41 V CB 1.442 33.184 31.823 -0.135 0.000 0.995 41 V HN 0.376 nan 8.190 nan 0.000 0.429 42 Y N 2.753 122.978 120.300 -0.125 0.000 2.341 42 Y HA 0.732 5.282 4.550 -0.000 0.000 0.337 42 Y C 0.310 176.163 175.900 -0.079 0.000 1.014 42 Y CA -1.038 56.942 58.100 -0.199 0.000 1.111 42 Y CB 1.873 40.096 38.460 -0.395 0.000 1.194 42 Y HN 0.578 nan 8.280 nan 0.000 0.462 43 V N 3.057 123.030 119.914 0.099 0.000 2.509 43 V HA 0.175 4.295 4.120 -0.000 0.000 0.284 43 V C 0.566 176.684 176.094 0.040 0.000 1.047 43 V CA -0.467 61.869 62.300 0.060 0.000 0.952 43 V CB 1.659 33.516 31.823 0.056 0.000 0.988 43 V HN 0.979 nan 8.190 nan 0.000 0.469 44 E N 2.820 123.026 120.200 0.010 0.000 2.067 44 E HA 0.141 4.491 4.350 -0.000 0.000 0.194 44 E C 0.369 176.965 176.600 -0.008 0.000 0.950 44 E CA 0.395 56.772 56.400 -0.038 0.000 0.872 44 E CB 0.477 30.159 29.700 -0.029 0.000 0.877 44 E HN 0.897 nan 8.360 nan 0.000 0.470 45 E N -0.047 120.177 120.200 0.039 0.000 2.392 45 E HA 0.312 4.662 4.350 -0.000 0.000 0.279 45 E C -1.280 175.390 176.600 0.116 0.000 0.964 45 E CA -0.613 55.846 56.400 0.097 0.000 0.777 45 E CB 1.064 30.773 29.700 0.014 0.000 1.249 45 E HN 0.080 nan 8.360 nan 0.000 0.449 46 L N 1.502 122.857 121.223 0.220 0.000 2.325 46 L HA 0.509 4.849 4.340 -0.000 0.000 0.279 46 L C -0.156 176.739 176.870 0.041 0.000 1.054 46 L CA -0.789 54.100 54.840 0.082 0.000 0.804 46 L CB 1.008 43.113 42.059 0.077 0.000 1.200 46 L HN 0.517 nan 8.230 nan 0.000 0.436 47 K N 3.808 124.199 120.400 -0.016 0.000 2.626 47 K HA 0.328 4.648 4.320 -0.000 0.000 0.223 47 K C -2.585 174.002 176.600 -0.023 0.000 0.992 47 K CA -1.525 54.756 56.287 -0.010 0.000 1.024 47 K CB 1.555 34.048 32.500 -0.010 0.000 1.225 47 K HN 0.270 nan 8.250 nan 0.000 0.498 48 P HA -0.008 nan 4.420 nan 0.000 0.275 48 P C -0.252 177.056 177.300 0.015 0.000 1.228 48 P CA -0.173 62.926 63.100 -0.002 0.000 0.786 48 P CB 0.997 32.709 31.700 0.019 0.000 0.927 49 T N -1.196 113.374 114.554 0.028 0.000 2.928 49 T HA 0.360 4.709 4.350 -0.000 0.000 0.284 49 T C -1.581 173.139 174.700 0.034 0.000 1.008 49 T CA -2.177 59.939 62.100 0.027 0.000 1.057 49 T CB 0.838 69.722 68.868 0.026 0.000 1.018 49 T HN 0.215 nan 8.240 nan 0.000 0.493 50 P HA -0.097 nan 4.420 nan 0.000 0.221 50 P C 0.564 177.880 177.300 0.027 0.000 1.145 50 P CA 1.073 64.187 63.100 0.023 0.000 0.795 50 P CB 0.003 31.712 31.700 0.014 0.000 0.775 51 E N -0.767 119.451 120.200 0.030 0.000 2.512 51 E HA 0.216 4.566 4.350 -0.000 0.000 0.195 51 E C 1.491 178.119 176.600 0.047 0.000 1.083 51 E CA 0.639 57.057 56.400 0.031 0.000 0.873 51 E CB -0.913 28.802 29.700 0.026 0.000 0.897 51 E HN 0.254 nan 8.360 nan 0.000 0.514 52 G N 0.670 109.509 108.800 0.066 0.000 2.179 52 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 52 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 52 G C 0.139 175.152 174.900 0.188 0.000 0.977 52 G CA 0.252 45.417 45.100 0.109 0.000 0.641 52 G HN 0.287 nan 8.290 nan 0.000 0.533 53 D N -0.666 119.820 120.400 0.142 0.000 2.346 53 D HA 0.555 5.195 4.640 -0.000 0.000 0.249 53 D C 0.317 176.694 176.300 0.128 0.000 1.308 53 D CA 0.315 54.418 54.000 0.171 0.000 0.987 53 D CB 0.903 41.758 40.800 0.092 0.000 1.114 53 D HN 0.377 nan 8.370 nan 0.000 0.529 54 L N 0.426 121.681 121.223 0.054 0.000 2.580 54 L HA 0.217 4.556 4.340 -0.000 0.000 0.266 54 L C -0.927 175.887 176.870 -0.093 0.000 0.955 54 L CA -0.436 54.344 54.840 -0.099 0.000 0.886 54 L CB 1.712 43.534 42.059 -0.395 0.000 1.263 54 L HN 0.354 nan 8.230 nan 0.000 0.406 55 E N 5.390 125.547 120.200 -0.071 0.000 2.175 55 E HA 0.637 4.986 4.350 -0.000 0.000 0.278 55 E C -1.421 175.132 176.600 -0.078 0.000 0.969 55 E CA -0.577 55.788 56.400 -0.059 0.000 0.796 55 E CB 1.374 31.055 29.700 -0.031 0.000 1.104 55 E HN 0.641 nan 8.360 nan 0.000 0.395 56 I N 3.987 124.509 120.570 -0.080 0.000 2.465 56 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 56 I C -1.138 174.946 176.117 -0.054 0.000 1.014 56 I CA -1.032 60.215 61.300 -0.088 0.000 1.093 56 I CB 1.619 39.535 38.000 -0.139 0.000 1.267 56 I HN 0.489 nan 8.210 nan 0.000 0.431 57 L N 7.355 128.555 121.223 -0.039 0.000 2.280 57 L HA 0.649 4.989 4.340 -0.000 0.000 0.287 57 L C -0.462 176.399 176.870 -0.015 0.000 1.023 57 L CA -0.287 54.539 54.840 -0.023 0.000 0.819 57 L CB 1.203 43.251 42.059 -0.018 0.000 1.212 57 L HN 0.457 nan 8.230 nan 0.000 0.420 58 L N 1.062 122.281 121.223 -0.007 0.000 2.403 58 L HA 0.868 5.208 4.340 -0.000 0.000 0.253 58 L C -0.908 175.986 176.870 0.040 0.000 1.045 58 L CA -0.915 53.934 54.840 0.016 0.000 0.845 58 L CB 1.834 43.894 42.059 0.002 0.000 1.447 58 L HN 0.280 nan 8.230 nan 0.000 0.411 59 Q N 0.885 120.743 119.800 0.097 0.000 2.274 59 Q HA 0.719 5.059 4.340 -0.000 0.000 0.260 59 Q C -1.107 175.017 176.000 0.206 0.000 0.974 59 Q CA -0.416 55.471 55.803 0.141 0.000 0.876 59 Q CB 1.884 30.714 28.738 0.154 0.000 1.297 59 Q HN 0.554 nan 8.270 nan 0.000 0.446 60 K N 1.493 121.989 120.400 0.160 0.000 2.687 60 K HA 0.181 4.501 4.320 -0.000 0.000 0.249 60 K C -1.806 174.908 176.600 0.191 0.000 0.994 60 K CA -0.462 55.923 56.287 0.163 0.000 0.913 60 K CB 0.705 33.244 32.500 0.066 0.000 1.202 60 K HN 0.679 nan 8.250 nan 0.000 0.460 61 W N 5.073 126.444 121.300 0.119 0.000 2.715 61 W HA 0.041 4.701 4.660 0.000 0.000 0.351 61 W C -0.912 175.637 176.519 0.051 0.000 1.406 61 W CA 0.849 58.246 57.345 0.087 0.000 1.354 61 W CB 0.321 29.849 29.460 0.114 0.000 1.453 61 W HN 0.685 nan 8.180 nan 0.000 0.572 62 E N 4.464 124.547 120.200 -0.196 0.000 2.224 62 E HA 0.113 4.463 4.350 -0.000 0.000 0.265 62 E C -0.154 176.323 176.600 -0.205 0.000 0.878 62 E CA -0.562 55.775 56.400 -0.105 0.000 0.759 62 E CB 1.003 30.664 29.700 -0.065 0.000 1.164 62 E HN 0.382 nan 8.360 nan 0.000 0.414 63 N N 2.597 121.255 118.700 -0.070 0.000 2.708 63 N HA -0.201 4.538 4.740 -0.000 0.000 0.255 63 N C 0.140 175.596 175.510 -0.090 0.000 1.046 63 N CA 0.403 53.421 53.050 -0.052 0.000 0.715 63 N CB -0.593 37.852 38.487 -0.070 0.000 0.895 63 N HN 0.989 nan 8.380 nan 0.000 0.545 64 G N 1.032 109.869 108.800 0.062 0.000 2.390 64 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.299 64 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.299 64 G C -0.198 174.525 174.900 -0.294 0.000 1.002 64 G CA 1.452 46.725 45.100 0.288 0.000 0.979 64 G HN 0.844 nan 8.290 nan 0.000 0.513 65 E N -1.377 117.974 120.200 -1.414 0.000 2.378 65 E HA 0.291 4.641 4.350 -0.000 0.000 0.283 65 E C -0.692 174.896 176.600 -1.685 0.000 0.979 65 E CA -0.818 54.677 56.400 -1.509 0.000 0.795 65 E CB 0.759 30.097 29.700 -0.603 0.000 1.221 65 E HN 0.437 nan 8.360 nan 0.000 0.428 66 c N 4.040 121.880 118.600 -1.267 0.000 2.383 66 c HA 0.706 5.276 4.570 -0.000 0.000 0.350 66 c C 0.411 174.365 174.090 -0.227 0.000 1.173 66 c CA 0.167 56.242 56.329 -0.424 0.000 1.645 66 c CB -1.749 40.768 42.510 0.013 0.000 2.221 66 c HN 0.536 nan 8.230 nan 0.000 0.528 67 A N 7.356 130.080 122.820 -0.161 0.000 2.301 67 A HA 0.615 4.935 4.320 -0.000 0.000 0.312 67 A C -0.109 177.461 177.584 -0.024 0.000 1.182 67 A CA -0.357 51.623 52.037 -0.094 0.000 0.826 67 A CB 0.589 19.533 19.000 -0.094 0.000 1.134 67 A HN 0.885 nan 8.150 nan 0.000 0.501 68 Q N 1.296 121.081 119.800 -0.025 0.000 2.318 68 Q HA 0.540 4.880 4.340 -0.000 0.000 0.222 68 Q C -0.677 175.318 176.000 -0.008 0.000 1.003 68 Q CA 0.056 55.854 55.803 -0.007 0.000 0.936 68 Q CB 0.908 29.638 28.738 -0.014 0.000 1.204 68 Q HN 0.654 nan 8.270 nan 0.000 0.524 69 K N 0.215 120.613 120.400 -0.004 0.000 2.562 69 K HA 0.324 4.644 4.320 -0.000 0.000 0.267 69 K C -1.302 175.291 176.600 -0.013 0.000 0.938 69 K CA -0.577 55.705 56.287 -0.008 0.000 0.840 69 K CB 2.425 34.923 32.500 -0.003 0.000 1.390 69 K HN 0.352 nan 8.250 nan 0.000 0.428 70 K N 4.377 124.768 120.400 -0.015 0.000 2.559 70 K HA 0.376 4.696 4.320 -0.000 0.000 0.249 70 K C -0.792 175.795 176.600 -0.021 0.000 0.958 70 K CA -0.511 55.764 56.287 -0.020 0.000 0.901 70 K CB 0.682 33.172 32.500 -0.017 0.000 1.124 70 K HN 0.476 nan 8.250 nan 0.000 0.437 71 I N 4.497 125.049 120.570 -0.030 0.000 2.577 71 I HA 0.405 4.575 4.170 -0.000 0.000 0.305 71 I C 0.259 176.355 176.117 -0.036 0.000 0.986 71 I CA -1.021 60.261 61.300 -0.030 0.000 1.189 71 I CB 1.548 39.527 38.000 -0.036 0.000 1.355 71 I HN 0.468 nan 8.210 nan 0.000 0.476 72 I N 3.267 123.824 120.570 -0.022 0.000 2.436 72 I HA 0.387 4.556 4.170 -0.000 0.000 0.289 72 I C 0.075 176.192 176.117 -0.000 0.000 1.010 72 I CA -0.550 60.740 61.300 -0.016 0.000 1.098 72 I CB 1.807 39.807 38.000 0.001 0.000 1.266 72 I HN 0.574 nan 8.210 nan 0.000 0.434 73 A N 6.293 129.109 122.820 -0.006 0.000 2.256 73 A HA 0.464 4.784 4.320 -0.000 0.000 0.317 73 A C 0.019 177.720 177.584 0.194 0.000 1.318 73 A CA -0.608 51.466 52.037 0.062 0.000 0.894 73 A CB 0.161 19.138 19.000 -0.039 0.000 1.165 73 A HN 0.725 nan 8.150 nan 0.000 0.525 74 E N 3.024 123.328 120.200 0.173 0.000 2.257 74 E HA 0.091 4.441 4.350 -0.000 0.000 0.278 74 E C 0.244 176.950 176.600 0.178 0.000 1.049 74 E CA -0.355 56.140 56.400 0.159 0.000 0.876 74 E CB 1.001 30.744 29.700 0.072 0.000 1.035 74 E HN 0.682 nan 8.360 nan 0.000 0.419 75 K N 2.849 123.346 120.400 0.162 0.000 2.397 75 K HA 0.013 4.333 4.320 -0.000 0.000 0.265 75 K C -0.034 176.422 176.600 -0.240 0.000 0.982 75 K CA 0.348 56.462 56.287 -0.289 0.000 0.931 75 K CB 0.674 33.064 32.500 -0.183 0.000 0.943 75 K HN 0.579 nan 8.250 nan 0.000 0.501 76 T N -1.182 113.157 114.554 -0.358 0.000 2.676 76 T HA 0.294 4.644 4.350 -0.000 0.000 0.269 76 T C 0.837 175.428 174.700 -0.182 0.000 0.952 76 T CA -0.887 61.091 62.100 -0.203 0.000 1.040 76 T CB 1.059 69.831 68.868 -0.161 0.000 1.352 76 T HN 0.570 nan 8.240 nan 0.000 0.554 77 K N -0.337 119.992 120.400 -0.118 0.000 2.365 77 K HA 0.173 4.493 4.320 -0.000 0.000 0.199 77 K C 0.069 176.614 176.600 -0.091 0.000 1.045 77 K CA 0.654 56.889 56.287 -0.086 0.000 0.962 77 K CB -0.396 32.071 32.500 -0.056 0.000 0.759 77 K HN 0.517 nan 8.250 nan 0.000 0.469 78 I N 1.395 121.893 120.570 -0.120 0.000 2.330 78 I HA 0.112 4.282 4.170 -0.000 0.000 0.289 78 I C -1.817 174.199 176.117 -0.169 0.000 1.001 78 I CA -2.328 58.909 61.300 -0.105 0.000 1.193 78 I CB 1.645 39.603 38.000 -0.071 0.000 1.345 78 I HN -0.224 nan 8.210 nan 0.000 0.461 79 P HA -0.248 nan 4.420 nan 0.000 0.217 79 P C 1.132 178.395 177.300 -0.062 0.000 1.151 79 P CA 1.279 64.323 63.100 -0.093 0.000 0.849 79 P CB 0.275 31.975 31.700 -0.000 0.000 0.787 80 A N -1.830 120.986 122.820 -0.006 0.000 2.275 80 A HA 0.192 4.511 4.320 -0.000 0.000 0.212 80 A C 0.685 178.346 177.584 0.129 0.000 1.201 80 A CA 0.319 52.425 52.037 0.115 0.000 0.843 80 A CB -0.015 19.038 19.000 0.089 0.000 0.873 80 A HN 0.054 nan 8.150 nan 0.000 0.492 81 V N 0.831 120.700 119.914 -0.075 0.000 2.409 81 V HA 0.534 4.653 4.120 -0.000 0.000 0.291 81 V C -1.073 174.868 176.094 -0.254 0.000 1.020 81 V CA -0.500 61.786 62.300 -0.023 0.000 0.848 81 V CB 1.083 32.891 31.823 -0.024 0.000 0.990 81 V HN 0.332 nan 8.190 nan 0.000 0.430 82 F N 3.618 123.571 119.950 0.004 0.000 2.541 82 F HA 0.693 5.219 4.527 -0.001 0.000 0.331 82 F C 0.205 176.007 175.800 0.002 0.000 1.057 82 F CA -0.876 57.122 58.000 -0.004 0.000 0.975 82 F CB 1.653 40.640 39.000 -0.022 0.000 1.246 82 F HN 0.225 nan 8.300 nan 0.000 0.484 83 K N 3.912 124.418 120.400 0.176 0.000 2.578 83 K HA 0.407 4.727 4.320 -0.000 0.000 0.250 83 K C -1.222 175.431 176.600 0.088 0.000 0.955 83 K CA -0.319 56.027 56.287 0.098 0.000 0.825 83 K CB 1.215 33.745 32.500 0.049 0.000 1.151 83 K HN 0.799 nan 8.250 nan 0.000 0.432 84 I N 1.312 121.923 120.570 0.069 0.000 2.612 84 I HA 0.278 4.448 4.170 -0.000 0.000 0.295 84 I C 0.393 176.530 176.117 0.033 0.000 1.011 84 I CA -0.436 60.892 61.300 0.046 0.000 1.326 84 I CB 1.078 39.095 38.000 0.028 0.000 1.427 84 I HN 0.536 nan 8.210 nan 0.000 0.537 85 D N 4.035 124.449 120.400 0.024 0.000 2.494 85 D HA 0.208 4.848 4.640 -0.000 0.000 0.249 85 D C 0.583 176.891 176.300 0.014 0.000 1.223 85 D CA -0.044 53.967 54.000 0.018 0.000 0.865 85 D CB -0.065 40.743 40.800 0.015 0.000 0.974 85 D HN 0.641 nan 8.370 nan 0.000 0.491 86 A N 0.744 123.573 122.820 0.015 0.000 2.242 86 A HA 0.423 4.743 4.320 -0.000 0.000 0.304 86 A C 0.159 177.750 177.584 0.012 0.000 1.100 86 A CA -0.712 51.333 52.037 0.012 0.000 0.860 86 A CB 0.965 19.973 19.000 0.013 0.000 1.168 86 A HN 0.331 nan 8.150 nan 0.000 0.503 87 L N 1.178 122.407 121.223 0.010 0.000 2.410 87 L HA 0.136 4.476 4.340 -0.000 0.000 0.273 87 L C -0.452 176.424 176.870 0.011 0.000 1.152 87 L CA 0.599 55.444 54.840 0.009 0.000 0.855 87 L CB -0.107 41.956 42.059 0.007 0.000 1.129 87 L HN 0.917 nan 8.230 nan 0.000 0.463 88 N N 2.562 121.269 118.700 0.011 0.000 3.069 88 N HA -0.157 4.583 4.740 -0.000 0.000 0.246 88 N C -0.085 175.434 175.510 0.014 0.000 1.121 88 N CA 0.961 54.018 53.050 0.011 0.000 0.772 88 N CB -1.301 37.192 38.487 0.010 0.000 1.108 88 N HN 0.925 nan 8.380 nan 0.000 0.548 89 E N -1.012 119.198 120.200 0.016 0.000 2.216 89 E HA -0.320 4.030 4.350 -0.000 0.000 0.162 89 E C -0.923 175.693 176.600 0.027 0.000 1.642 89 E CA 0.738 57.150 56.400 0.020 0.000 0.599 89 E CB -1.657 28.053 29.700 0.016 0.000 1.045 89 E HN 0.465 nan 8.360 nan 0.000 0.308 90 N N 2.079 120.798 118.700 0.032 0.000 2.488 90 N HA 0.108 4.848 4.740 -0.000 0.000 0.274 90 N C -0.436 175.108 175.510 0.056 0.000 1.111 90 N CA -0.427 52.647 53.050 0.040 0.000 0.974 90 N CB 0.830 39.341 38.487 0.040 0.000 1.089 90 N HN 0.282 nan 8.380 nan 0.000 0.465 91 K N 1.911 122.348 120.400 0.061 0.000 2.227 91 K HA 0.295 4.615 4.320 -0.000 0.000 0.280 91 K C -0.960 175.707 176.600 0.112 0.000 1.041 91 K CA -0.447 55.887 56.287 0.079 0.000 0.905 91 K CB 1.180 33.716 32.500 0.060 0.000 1.068 91 K HN 0.199 nan 8.250 nan 0.000 0.470 92 V N 6.263 126.268 119.914 0.151 0.000 2.347 92 V HA 0.296 4.416 4.120 -0.000 0.000 0.280 92 V C -0.773 175.458 176.094 0.229 0.000 1.021 92 V CA -0.791 61.626 62.300 0.194 0.000 0.847 92 V CB 1.107 33.008 31.823 0.130 0.000 0.990 92 V HN 0.574 nan 8.190 nan 0.000 0.444 93 L N 6.224 127.582 121.223 0.225 0.000 2.305 93 L HA 0.513 4.853 4.340 -0.000 0.000 0.284 93 L C -0.155 176.841 176.870 0.210 0.000 1.013 93 L CA -0.347 54.607 54.840 0.190 0.000 0.819 93 L CB 1.873 44.007 42.059 0.124 0.000 1.227 93 L HN 0.324 nan 8.230 nan 0.000 0.417 94 V N 5.003 125.027 119.914 0.184 0.000 2.405 94 V HA 0.056 4.176 4.120 -0.000 0.000 0.264 94 V C 1.024 177.175 176.094 0.095 0.000 1.048 94 V CA -0.145 62.235 62.300 0.133 0.000 0.966 94 V CB 1.023 32.900 31.823 0.088 0.000 1.015 94 V HN 0.630 nan 8.190 nan 0.000 0.477 95 L N 2.986 124.265 121.223 0.092 0.000 2.127 95 L HA 0.311 4.651 4.340 -0.000 0.000 0.203 95 L C 0.727 177.632 176.870 0.058 0.000 1.080 95 L CA 1.407 56.293 54.840 0.076 0.000 0.768 95 L CB -0.106 42.008 42.059 0.091 0.000 0.924 95 L HN 0.836 nan 8.230 nan 0.000 0.444 96 D N -2.874 117.549 120.400 0.039 0.000 2.728 96 D HA 0.415 5.055 4.640 -0.000 0.000 0.249 96 D C -1.124 175.084 176.300 -0.154 0.000 1.225 96 D CA -0.135 53.869 54.000 0.006 0.000 0.748 96 D CB 1.457 42.336 40.800 0.132 0.000 1.326 96 D HN -0.151 nan 8.370 nan 0.000 0.426 97 T N 0.115 114.452 114.554 -0.362 0.000 2.886 97 T HA 0.336 4.686 4.350 -0.000 0.000 0.341 97 T C -1.492 172.772 174.700 -0.726 0.000 1.839 97 T CA -0.083 61.551 62.100 -0.776 0.000 1.052 97 T CB 0.856 69.316 68.868 -0.681 0.000 1.715 97 T HN 0.439 nan 8.240 nan 0.000 0.504 98 D N 1.034 120.992 120.400 -0.736 0.000 2.469 98 D HA 0.129 4.769 4.640 -0.000 0.000 0.213 98 D C 0.778 177.070 176.300 -0.013 0.000 1.135 98 D CA 0.061 53.902 54.000 -0.265 0.000 0.834 98 D CB -0.125 40.655 40.800 -0.033 0.000 1.009 98 D HN 0.646 nan 8.370 nan 0.000 0.507 99 Y N 0.489 120.790 120.300 0.001 0.000 3.297 99 Y HA -0.306 4.244 4.550 -0.000 0.000 0.442 99 Y C 1.389 177.366 175.900 0.129 0.000 1.265 99 Y CA 1.645 59.819 58.100 0.124 0.000 2.337 99 Y CB -1.412 37.087 38.460 0.066 0.000 0.876 99 Y HN 0.174 nan 8.280 nan 0.000 0.487 100 K N -1.144 119.381 120.400 0.208 0.000 2.438 100 K HA 0.202 4.522 4.320 -0.000 0.000 0.206 100 K C 1.136 177.792 176.600 0.093 0.000 1.081 100 K CA 0.154 56.497 56.287 0.093 0.000 1.053 100 K CB 0.620 33.170 32.500 0.082 0.000 0.908 100 K HN 0.001 nan 8.250 nan 0.000 0.556 101 K N -0.546 119.970 120.400 0.193 0.000 2.380 101 K HA 0.167 4.486 4.320 -0.000 0.000 0.200 101 K C -0.193 176.694 176.600 0.477 0.000 1.201 101 K CA 0.659 57.117 56.287 0.286 0.000 0.916 101 K CB 0.510 33.228 32.500 0.363 0.000 1.187 101 K HN 0.085 nan 8.250 nan 0.000 0.498 102 Y N -2.372 118.139 120.300 0.352 0.000 2.764 102 Y HA 0.705 5.255 4.550 0.000 0.000 0.331 102 Y C -1.911 174.103 175.900 0.190 0.000 1.280 102 Y CA -1.807 56.526 58.100 0.388 0.000 1.065 102 Y CB 1.126 39.688 38.460 0.170 0.000 1.319 102 Y HN -0.210 nan 8.280 nan 0.000 0.453 103 L N 2.207 123.396 121.223 -0.058 0.000 2.562 103 L HA 0.561 4.901 4.340 -0.000 0.000 0.266 103 L C -2.069 174.799 176.870 -0.004 0.000 0.949 103 L CA -0.612 54.038 54.840 -0.317 0.000 0.879 103 L CB 1.730 43.278 42.059 -0.851 0.000 1.278 103 L HN 0.733 nan 8.230 nan 0.000 0.404 104 L N 5.800 127.086 121.223 0.104 0.000 2.262 104 L HA 0.545 4.885 4.340 -0.000 0.000 0.288 104 L C -0.648 176.309 176.870 0.144 0.000 1.035 104 L CA -0.480 54.446 54.840 0.144 0.000 0.820 104 L CB 0.767 42.971 42.059 0.242 0.000 1.204 104 L HN 0.464 nan 8.230 nan 0.000 0.424 105 F N 1.574 121.511 119.950 -0.023 0.000 2.593 105 F HA 0.867 5.395 4.527 0.000 0.000 0.320 105 F C -0.629 175.194 175.800 0.038 0.000 1.060 105 F CA -1.139 56.848 58.000 -0.021 0.000 0.940 105 F CB 1.150 40.092 39.000 -0.096 0.000 1.268 105 F HN 0.284 nan 8.300 nan 0.000 0.475 106 c N 3.499 122.088 118.600 -0.018 0.000 2.848 106 c HA 0.845 5.415 4.570 -0.000 0.000 0.317 106 c C -0.384 173.766 174.090 0.101 0.000 1.260 106 c CA -0.915 55.358 56.329 -0.094 0.000 1.656 106 c CB 1.804 44.303 42.510 -0.018 0.000 2.174 106 c HN 1.014 nan 8.230 nan 0.000 0.479 107 M N 1.737 121.371 119.600 0.058 0.000 2.271 107 M HA 0.715 5.195 4.480 -0.000 0.000 0.285 107 M C -1.357 174.979 176.300 0.060 0.000 1.059 107 M CA -0.147 55.224 55.300 0.118 0.000 0.940 107 M CB 1.954 34.666 32.600 0.188 0.000 1.636 107 M HN 0.900 nan 8.290 nan 0.000 0.460 108 E N 1.981 122.215 120.200 0.057 0.000 2.378 108 E HA 0.569 4.919 4.350 -0.000 0.000 0.265 108 E C -1.339 175.280 176.600 0.033 0.000 0.932 108 E CA -1.068 55.353 56.400 0.035 0.000 0.795 108 E CB 1.325 31.041 29.700 0.028 0.000 1.296 108 E HN 0.705 nan 8.360 nan 0.000 0.438 109 N N -0.115 118.598 118.700 0.021 0.000 2.503 109 N HA 0.114 4.853 4.740 -0.000 0.000 0.267 109 N C -0.918 174.602 175.510 0.017 0.000 1.214 109 N CA -0.081 52.979 53.050 0.018 0.000 0.959 109 N CB 1.135 39.628 38.487 0.010 0.000 1.142 109 N HN 0.426 nan 8.380 nan 0.000 0.455 110 S N 1.737 117.446 115.700 0.016 0.000 2.488 110 S HA 0.417 4.886 4.470 -0.000 0.000 0.278 110 S C 0.633 175.238 174.600 0.008 0.000 1.259 110 S CA 0.454 58.662 58.200 0.013 0.000 1.061 110 S CB -0.017 63.190 63.200 0.013 0.000 0.910 110 S HN 0.817 nan 8.310 nan 0.000 0.491 111 A N 3.702 126.526 122.820 0.007 0.000 3.661 111 A HA -0.169 4.151 4.320 -0.000 0.000 0.269 111 A C 0.412 177.997 177.584 0.002 0.000 1.056 111 A CA 1.445 53.485 52.037 0.004 0.000 1.159 111 A CB -1.447 17.555 19.000 0.003 0.000 1.105 111 A HN 0.615 nan 8.150 nan 0.000 0.907 112 E N -0.463 119.739 120.200 0.003 0.000 2.518 112 E HA 0.474 4.824 4.350 -0.000 0.000 0.240 112 E C -1.791 174.809 176.600 -0.000 0.000 0.996 112 E CA -1.902 54.497 56.400 -0.001 0.000 0.768 112 E CB 1.434 31.133 29.700 -0.002 0.000 1.329 112 E HN 0.362 nan 8.360 nan 0.000 0.408 113 P HA -0.092 nan 4.420 nan 0.000 0.206 113 P C 0.993 178.289 177.300 -0.007 0.000 1.093 113 P CA 0.578 63.677 63.100 -0.001 0.000 0.703 113 P CB 0.224 31.923 31.700 -0.001 0.000 0.622 114 E N -0.214 119.979 120.200 -0.012 0.000 2.271 114 E HA -0.318 4.031 4.350 -0.000 0.000 0.209 114 E C 1.999 178.577 176.600 -0.037 0.000 1.046 114 E CA 1.951 58.337 56.400 -0.022 0.000 0.840 114 E CB -0.690 28.995 29.700 -0.026 0.000 0.738 114 E HN 0.101 nan 8.360 nan 0.000 0.470 115 Q N 0.109 119.890 119.800 -0.031 0.000 2.119 115 Q HA 0.056 4.396 4.340 -0.000 0.000 0.201 115 Q C 0.608 176.593 176.000 -0.025 0.000 0.972 115 Q CA 1.433 57.215 55.803 -0.035 0.000 0.847 115 Q CB 0.249 28.972 28.738 -0.026 0.000 0.903 115 Q HN 0.283 nan 8.270 nan 0.000 0.433 116 S N -0.083 115.608 115.700 -0.014 0.000 2.664 116 S HA 0.590 5.060 4.470 -0.000 0.000 0.262 116 S C -1.256 173.344 174.600 0.000 0.000 1.229 116 S CA -0.863 57.334 58.200 -0.005 0.000 1.151 116 S CB 0.382 63.583 63.200 0.001 0.000 1.054 116 S HN 0.126 nan 8.310 nan 0.000 0.483 117 L N 3.765 124.987 121.223 -0.002 0.000 2.580 117 L HA 0.882 5.221 4.340 -0.000 0.000 0.266 117 L C -1.046 175.821 176.870 -0.004 0.000 0.955 117 L CA -0.058 54.782 54.840 0.000 0.000 0.886 117 L CB 1.398 43.456 42.059 -0.002 0.000 1.263 117 L HN 0.871 nan 8.230 nan 0.000 0.406 118 A N 3.877 126.690 122.820 -0.012 0.000 2.414 118 A HA 0.921 5.241 4.320 -0.000 0.000 0.306 118 A C -1.080 176.450 177.584 -0.090 0.000 1.054 118 A CA -0.458 51.562 52.037 -0.029 0.000 0.724 118 A CB 1.520 20.506 19.000 -0.022 0.000 1.267 118 A HN 0.777 nan 8.150 nan 0.000 0.418 119 c N 0.856 119.410 118.600 -0.075 0.000 2.712 119 c HA 0.807 5.377 4.570 -0.000 0.000 0.308 119 c C -0.352 173.685 174.090 -0.090 0.000 1.201 119 c CA -0.631 55.621 56.329 -0.129 0.000 1.554 119 c CB 1.676 44.222 42.510 0.060 0.000 2.117 119 c HN 0.914 nan 8.230 nan 0.000 0.480 120 Q N 0.112 119.636 119.800 -0.459 0.000 2.433 120 Q HA 0.505 4.845 4.340 -0.000 0.000 0.279 120 Q C -1.218 174.360 176.000 -0.703 0.000 1.105 120 Q CA -0.413 55.077 55.803 -0.520 0.000 0.815 120 Q CB 2.534 30.996 28.738 -0.461 0.000 1.403 120 Q HN 0.836 nan 8.270 nan 0.000 0.435 121 C N 3.241 122.015 119.300 -0.878 0.000 2.271 121 C HA 0.580 5.040 4.460 -0.000 0.000 0.323 121 C C -0.594 174.317 174.990 -0.131 0.000 1.245 121 C CA -0.387 58.269 59.018 -0.604 0.000 1.548 121 C CB -0.991 26.243 27.740 -0.843 0.000 2.214 121 C HN 0.666 nan 8.230 nan 0.000 0.477 122 L N 6.979 128.216 121.223 0.022 0.000 2.307 122 L HA 0.744 5.083 4.340 -0.000 0.000 0.282 122 L C 0.152 177.272 176.870 0.417 0.000 1.051 122 L CA -0.315 54.633 54.840 0.180 0.000 0.804 122 L CB 1.592 43.607 42.059 -0.074 0.000 1.197 122 L HN 0.637 nan 8.230 nan 0.000 0.431 123 V N 0.419 120.673 119.914 0.566 0.000 2.914 123 V HA 0.546 4.665 4.120 -0.000 0.000 0.314 123 V C 0.636 177.038 176.094 0.513 0.000 1.084 123 V CA -0.938 61.690 62.300 0.547 0.000 0.963 123 V CB 2.198 34.186 31.823 0.274 0.000 1.025 123 V HN 0.678 nan 8.190 nan 0.000 0.432 124 R N 1.017 121.628 120.500 0.185 0.000 2.193 124 R HA 0.122 4.462 4.340 -0.000 0.000 0.213 124 R C 0.975 177.283 176.300 0.012 0.000 1.055 124 R CA 1.201 57.241 56.100 -0.099 0.000 0.995 124 R CB -0.437 29.693 30.300 -0.284 0.000 0.893 124 R HN 1.001 nan 8.270 nan 0.000 0.459 125 T N -1.732 112.747 114.554 -0.125 0.000 2.942 125 T HA 0.409 4.759 4.350 -0.000 0.000 0.289 125 T C -2.464 171.747 174.700 -0.814 0.000 1.044 125 T CA -2.039 59.835 62.100 -0.377 0.000 1.023 125 T CB 2.893 71.647 68.868 -0.191 0.000 1.123 125 T HN -0.174 nan 8.240 nan 0.000 0.512 126 P HA 0.235 nan 4.420 nan 0.000 0.249 126 P C -0.398 176.724 177.300 -0.297 0.000 1.544 126 P CA -0.163 62.505 63.100 -0.720 0.000 0.932 126 P CB -0.151 31.248 31.700 -0.502 0.000 1.524 127 E N 0.285 120.353 120.200 -0.220 0.000 2.216 127 E HA 0.279 4.628 4.350 -0.000 0.000 0.279 127 E C 0.060 176.624 176.600 -0.059 0.000 0.997 127 E CA -1.210 55.126 56.400 -0.107 0.000 0.817 127 E CB 2.390 32.041 29.700 -0.080 0.000 1.096 127 E HN -0.070 nan 8.360 nan 0.000 0.393 128 V N 0.992 120.889 119.914 -0.028 0.000 2.637 128 V HA 0.130 4.250 4.120 -0.000 0.000 0.296 128 V C -0.195 175.899 176.094 -0.000 0.000 1.046 128 V CA -0.134 62.166 62.300 -0.000 0.000 1.066 128 V CB 1.230 33.059 31.823 0.011 0.000 0.968 128 V HN 0.627 nan 8.190 nan 0.000 0.483 129 D N 3.920 124.326 120.400 0.009 0.000 2.460 129 D HA 0.285 4.925 4.640 -0.000 0.000 0.232 129 D C 0.330 176.624 176.300 -0.009 0.000 1.079 129 D CA -0.261 53.740 54.000 0.002 0.000 0.864 129 D CB 1.739 42.549 40.800 0.016 0.000 1.048 129 D HN 0.727 nan 8.370 nan 0.000 0.523 130 D N 2.368 122.762 120.400 -0.011 0.000 2.178 130 D HA -0.125 4.515 4.640 -0.000 0.000 0.202 130 D C 1.613 177.896 176.300 -0.029 0.000 0.974 130 D CA 0.848 54.841 54.000 -0.011 0.000 0.841 130 D CB 0.522 41.317 40.800 -0.008 0.000 0.953 130 D HN 0.585 nan 8.370 nan 0.000 0.478 131 E N 1.021 121.194 120.200 -0.044 0.000 2.031 131 E HA -0.161 4.188 4.350 -0.000 0.000 0.193 131 E C 2.174 178.684 176.600 -0.150 0.000 0.994 131 E CA 1.047 57.401 56.400 -0.077 0.000 0.800 131 E CB -0.247 29.413 29.700 -0.067 0.000 0.752 131 E HN 0.189 nan 8.360 nan 0.000 0.447 132 A N 2.059 124.761 122.820 -0.196 0.000 1.873 132 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 132 A C 2.420 179.936 177.584 -0.113 0.000 1.193 132 A CA 1.531 53.385 52.037 -0.305 0.000 0.629 132 A CB -0.974 17.919 19.000 -0.179 0.000 0.826 132 A HN 0.162 nan 8.150 nan 0.000 0.447 133 L N -1.146 120.070 121.223 -0.012 0.000 2.131 133 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 133 L C 2.543 179.467 176.870 0.090 0.000 1.092 133 L CA 1.552 56.453 54.840 0.102 0.000 0.759 133 L CB -0.559 41.553 42.059 0.089 0.000 0.903 133 L HN 0.469 nan 8.230 nan 0.000 0.435 134 E N 0.924 121.130 120.200 0.010 0.000 2.021 134 E HA -0.254 4.096 4.350 -0.000 0.000 0.200 134 E C 2.155 178.753 176.600 -0.003 0.000 1.015 134 E CA 1.695 58.090 56.400 -0.008 0.000 0.824 134 E CB 0.034 29.715 29.700 -0.032 0.000 0.762 134 E HN 0.273 nan 8.360 nan 0.000 0.454 135 K N -0.701 119.682 120.400 -0.028 0.000 2.097 135 K HA -0.159 4.160 4.320 -0.000 0.000 0.206 135 K C 2.112 178.755 176.600 0.072 0.000 1.049 135 K CA 1.205 57.487 56.287 -0.008 0.000 0.933 135 K CB -0.322 32.131 32.500 -0.079 0.000 0.717 135 K HN 0.144 nan 8.250 nan 0.000 0.442 136 F N 2.796 122.709 119.950 -0.063 0.000 2.075 136 F HA -0.205 4.322 4.527 -0.000 0.000 0.297 136 F C 1.650 177.430 175.800 -0.033 0.000 1.113 136 F CA 1.627 59.606 58.000 -0.034 0.000 1.218 136 F CB -0.296 38.688 39.000 -0.027 0.000 0.984 136 F HN -0.015 nan 8.300 nan 0.000 0.472 137 D N 0.314 120.627 120.400 -0.145 0.000 2.144 137 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 137 D C 2.151 178.345 176.300 -0.177 0.000 0.984 137 D CA 1.125 54.979 54.000 -0.243 0.000 0.834 137 D CB -0.241 40.495 40.800 -0.105 0.000 0.955 137 D HN 0.152 nan 8.370 nan 0.000 0.465 138 K N 0.947 121.290 120.400 -0.095 0.000 2.057 138 K HA 0.002 4.322 4.320 -0.000 0.000 0.207 138 K C 1.944 178.498 176.600 -0.077 0.000 1.049 138 K CA 1.147 57.392 56.287 -0.069 0.000 0.931 138 K CB -0.710 31.770 32.500 -0.033 0.000 0.714 138 K HN 0.073 nan 8.250 nan 0.000 0.440 139 A N -0.058 122.716 122.820 -0.076 0.000 1.933 139 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 139 A C 1.742 179.260 177.584 -0.111 0.000 1.175 139 A CA 1.401 53.401 52.037 -0.061 0.000 0.628 139 A CB -0.356 18.640 19.000 -0.008 0.000 0.814 139 A HN 0.178 nan 8.150 nan 0.000 0.444 140 L N -0.136 120.961 121.223 -0.210 0.000 2.567 140 L HA 0.060 4.400 4.340 -0.000 0.000 0.225 140 L C 2.127 178.900 176.870 -0.161 0.000 1.119 140 L CA 1.273 55.982 54.840 -0.219 0.000 0.871 140 L CB -0.368 41.462 42.059 -0.383 0.000 1.036 140 L HN 0.556 nan 8.230 nan 0.000 0.459 141 K N 1.051 121.365 120.400 -0.142 0.000 2.107 141 K HA -0.290 4.029 4.320 -0.000 0.000 0.211 141 K C 1.942 178.496 176.600 -0.077 0.000 1.049 141 K CA 1.990 58.214 56.287 -0.104 0.000 0.927 141 K CB -0.211 32.240 32.500 -0.082 0.000 0.714 141 K HN 0.248 nan 8.250 nan 0.000 0.452 142 A N 1.995 124.776 122.820 -0.065 0.000 1.841 142 A HA 0.047 4.366 4.320 -0.000 0.000 0.214 142 A C 1.306 178.864 177.584 -0.042 0.000 1.195 142 A CA 0.811 52.821 52.037 -0.045 0.000 0.611 142 A CB -0.699 18.281 19.000 -0.034 0.000 0.835 142 A HN 0.312 nan 8.150 nan 0.000 0.443 143 L N 0.464 121.657 121.223 -0.050 0.000 2.503 143 L HA 0.094 4.434 4.340 -0.000 0.000 0.287 143 L C -1.803 175.054 176.870 -0.022 0.000 1.252 143 L CA -1.004 53.815 54.840 -0.036 0.000 0.835 143 L CB -0.108 41.921 42.059 -0.050 0.000 1.099 143 L HN 0.262 nan 8.230 nan 0.000 0.516 144 P HA 0.163 nan 4.420 nan 0.000 0.214 144 P C -0.855 176.550 177.300 0.174 0.000 1.849 144 P CA -0.326 62.823 63.100 0.082 0.000 1.022 144 P CB 0.482 32.229 31.700 0.078 0.000 1.912 145 M N 1.266 120.920 119.600 0.089 0.000 2.216 145 M HA 0.227 4.707 4.480 -0.000 0.000 0.356 145 M C 1.181 177.532 176.300 0.085 0.000 1.205 145 M CA -0.084 55.267 55.300 0.085 0.000 1.122 145 M CB 0.180 32.758 32.600 -0.037 0.000 1.571 145 M HN 0.317 nan 8.290 nan 0.000 0.464 146 H N 1.070 120.119 119.070 -0.034 0.000 3.440 146 H HA 0.412 4.968 4.556 -0.000 0.000 0.259 146 H C -0.513 174.801 175.328 -0.023 0.000 1.120 146 H CA 0.074 56.105 56.048 -0.027 0.000 1.191 146 H CB 1.777 31.526 29.762 -0.021 0.000 1.537 146 H HN 0.539 nan 8.280 nan 0.000 0.547 147 I N 0.656 121.274 120.570 0.080 0.000 2.828 147 I HA 0.432 4.602 4.170 -0.000 0.000 0.302 147 I C -1.215 174.915 176.117 0.022 0.000 1.101 147 I CA -0.762 60.561 61.300 0.038 0.000 1.031 147 I CB 2.396 40.422 38.000 0.043 0.000 1.231 147 I HN -0.156 nan 8.210 nan 0.000 0.427 148 R N 7.123 127.629 120.500 0.011 0.000 2.603 148 R HA 0.478 4.818 4.340 -0.000 0.000 0.280 148 R C -2.343 173.954 176.300 -0.006 0.000 1.185 148 R CA -0.465 55.649 56.100 0.022 0.000 1.039 148 R CB 1.298 31.599 30.300 0.002 0.000 1.247 148 R HN 0.675 nan 8.270 nan 0.000 0.413 149 L N 1.166 122.384 121.223 -0.007 0.000 2.313 149 L HA 0.693 5.033 4.340 -0.000 0.000 0.268 149 L C 0.192 176.945 176.870 -0.196 0.000 1.010 149 L CA -0.949 53.796 54.840 -0.158 0.000 0.814 149 L CB 2.125 44.048 42.059 -0.227 0.000 1.304 149 L HN 0.460 nan 8.230 nan 0.000 0.441 150 S N -0.134 115.302 115.700 -0.441 0.000 2.541 150 S HA 0.759 5.229 4.470 -0.000 0.000 0.271 150 S C -1.378 172.902 174.600 -0.533 0.000 1.133 150 S CA -0.485 57.538 58.200 -0.295 0.000 0.876 150 S CB 1.375 64.526 63.200 -0.082 0.000 1.105 150 S HN 0.306 nan 8.310 nan 0.000 0.470 151 F N 2.221 122.223 119.950 0.086 0.000 2.561 151 F HA 0.521 5.048 4.527 -0.000 0.000 0.321 151 F C 0.428 176.222 175.800 -0.010 0.000 1.065 151 F CA -1.080 56.949 58.000 0.047 0.000 0.934 151 F CB 1.344 40.372 39.000 0.046 0.000 1.215 151 F HN 0.575 nan 8.300 nan 0.000 0.471 152 N N 0.995 119.783 118.700 0.147 0.000 2.476 152 N HA 0.457 5.197 4.740 -0.000 0.000 0.275 152 N C -2.542 172.982 175.510 0.023 0.000 1.190 152 N CA -2.004 51.081 53.050 0.058 0.000 0.977 152 N CB 0.378 38.885 38.487 0.034 0.000 1.200 152 N HN 0.104 nan 8.380 nan 0.000 0.515 153 P HA -0.178 nan 4.420 nan 0.000 0.216 153 P C 0.902 178.184 177.300 -0.030 0.000 1.157 153 P CA 2.050 65.126 63.100 -0.040 0.000 0.880 153 P CB -0.103 31.571 31.700 -0.043 0.000 0.791 154 T N -0.262 114.284 114.554 -0.013 0.000 2.624 154 T HA -0.257 4.093 4.350 -0.000 0.000 0.268 154 T C 1.823 176.516 174.700 -0.012 0.000 1.041 154 T CA 1.659 63.755 62.100 -0.006 0.000 1.159 154 T CB -0.958 67.913 68.868 0.004 0.000 0.863 154 T HN 0.346 nan 8.240 nan 0.000 0.434 155 Q N 0.325 120.119 119.800 -0.009 0.000 2.224 155 Q HA 0.087 4.427 4.340 -0.000 0.000 0.203 155 Q C 2.297 178.167 176.000 -0.216 0.000 0.970 155 Q CA 0.829 56.610 55.803 -0.037 0.000 0.865 155 Q CB -0.343 28.449 28.738 0.090 0.000 0.922 155 Q HN 0.495 nan 8.270 nan 0.000 0.445 156 L N 0.333 121.430 121.223 -0.210 0.000 2.313 156 L HA -0.080 4.260 4.340 -0.000 0.000 0.214 156 L C 1.866 178.758 176.870 0.038 0.000 1.119 156 L CA 0.508 55.221 54.840 -0.213 0.000 0.809 156 L CB -0.025 42.024 42.059 -0.016 0.000 0.933 156 L HN 0.122 nan 8.230 nan 0.000 0.449 157 E N -0.061 120.157 120.200 0.031 0.000 2.478 157 E HA 0.038 4.388 4.350 -0.000 0.000 0.194 157 E C 0.167 176.785 176.600 0.029 0.000 1.045 157 E CA 0.245 56.689 56.400 0.073 0.000 0.868 157 E CB 0.311 30.042 29.700 0.051 0.000 0.885 157 E HN 0.325 nan 8.360 nan 0.000 0.505 158 E N 0.703 120.900 120.200 -0.005 0.000 2.248 158 E HA 0.138 4.488 4.350 -0.000 0.000 0.272 158 E C -0.358 176.236 176.600 -0.010 0.000 1.008 158 E CA -0.311 56.087 56.400 -0.003 0.000 0.856 158 E CB 0.822 30.519 29.700 -0.005 0.000 1.120 158 E HN -0.139 nan 8.360 nan 0.000 0.397 159 Q N 1.334 121.134 119.800 -0.000 0.000 2.293 159 Q HA 0.122 4.462 4.340 -0.000 0.000 0.263 159 Q C -0.402 175.567 176.000 -0.050 0.000 1.002 159 Q CA 0.099 55.894 55.803 -0.014 0.000 0.910 159 Q CB 0.507 29.255 28.738 0.016 0.000 1.185 159 Q HN 0.789 nan 8.270 nan 0.000 0.401 160 c N 2.592 121.034 118.600 -0.263 0.000 4.534 160 c HA -0.159 4.411 4.570 -0.000 0.000 0.275 160 c C 0.317 173.955 174.090 -0.753 0.000 1.291 160 c CA 0.254 56.165 56.329 -0.696 0.000 1.876 160 c CB -2.772 39.757 42.510 0.031 0.000 1.339 160 c HN 1.186 nan 8.230 nan 0.000 0.746 161 H N -2.614 116.058 119.070 -0.664 0.000 2.770 161 H HA -0.172 4.384 4.556 -0.000 0.000 0.309 161 H C 0.407 175.642 175.328 -0.154 0.000 1.206 161 H CA 0.779 56.575 56.048 -0.419 0.000 1.147 161 H CB -0.878 28.453 29.762 -0.718 0.000 1.422 161 H HN 0.761 nan 8.280 nan 0.000 0.420 162 I N 0.000 120.559 120.570 -0.019 0.000 2.984 162 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 162 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 162 I CB 0.000 38.014 38.000 0.023 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494