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 3h6m_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPEXXX XXXFNEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALERQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.664 176.870 -0.343 0.000 1.165 7 L CA 0.000 54.755 54.840 -0.141 0.000 0.813 7 L CB 0.000 42.070 42.059 0.019 0.000 0.961 8 H N 0.711 119.849 119.070 0.113 0.000 2.806 8 H HA 0.436 5.455 4.556 0.773 0.000 0.367 8 H C -1.199 174.173 175.328 0.073 0.000 1.136 8 H CA -0.812 55.282 56.048 0.078 0.000 1.178 8 H CB 2.938 32.755 29.762 0.093 0.000 1.718 8 H HN 0.338 nan 8.280 nan 0.000 0.540 9 K N 1.920 122.394 120.400 0.123 0.000 2.174 9 K HA 0.318 5.096 4.320 0.763 0.000 0.275 9 K C -0.144 176.516 176.600 0.099 0.000 1.015 9 K CA -0.315 55.995 56.287 0.039 0.000 0.933 9 K CB 1.349 33.779 32.500 -0.118 0.000 1.025 9 K HN 0.544 nan 8.250 nan 0.000 0.463 10 E N 2.552 122.818 120.200 0.109 0.000 2.312 10 E HA 0.327 5.135 4.350 0.763 0.000 0.267 10 E C -2.570 174.111 176.600 0.136 0.000 0.894 10 E CA -2.366 54.136 56.400 0.170 0.000 0.773 10 E CB 1.951 31.864 29.700 0.355 0.000 1.241 10 E HN 0.308 nan 8.360 nan 0.000 0.432 11 P HA 0.287 nan 4.420 nan 0.000 0.274 11 P C -1.354 176.032 177.300 0.144 0.000 1.237 11 P CA -0.230 62.926 63.100 0.094 0.000 0.793 11 P CB 0.904 32.638 31.700 0.058 0.000 0.977 12 A N 0.728 123.597 122.820 0.082 0.000 2.612 12 A HA 0.746 5.524 4.320 0.763 0.000 0.293 12 A C -0.791 176.817 177.584 0.040 0.000 1.075 12 A CA -0.434 51.657 52.037 0.091 0.000 0.680 12 A CB 1.031 20.043 19.000 0.019 0.000 1.279 12 A HN 0.588 nan 8.150 nan 0.000 0.411 13 T N -1.049 113.534 114.554 0.048 0.000 2.908 13 T HA 0.626 5.434 4.350 0.763 0.000 0.290 13 T C -0.435 174.283 174.700 0.030 0.000 1.034 13 T CA -0.633 61.484 62.100 0.029 0.000 1.010 13 T CB 1.211 70.096 68.868 0.030 0.000 1.068 13 T HN 1.490 nan 8.240 nan 0.000 0.481 14 L N 2.353 123.586 121.223 0.016 0.000 2.410 14 L HA 0.414 5.212 4.340 0.763 0.000 0.273 14 L C 0.499 177.387 176.870 0.031 0.000 1.152 14 L CA -0.013 54.838 54.840 0.019 0.000 0.855 14 L CB -0.265 41.798 42.059 0.006 0.000 1.129 14 L HN 0.832 nan 8.230 nan 0.000 0.463 15 I N 2.724 123.320 120.570 0.044 0.000 2.685 15 I HA 0.185 4.813 4.170 0.763 0.000 0.251 15 I C 0.537 176.671 176.117 0.029 0.000 1.102 15 I CA 0.188 61.512 61.300 0.041 0.000 1.442 15 I CB 0.001 38.034 38.000 0.055 0.000 1.194 15 I HN 0.554 nan 8.210 nan 0.000 0.448 16 K N 0.810 121.229 120.400 0.031 0.000 2.569 16 K HA 0.549 5.327 4.320 0.763 0.000 0.259 16 K C -1.358 175.254 176.600 0.020 0.000 0.932 16 K CA -0.617 55.681 56.287 0.018 0.000 0.833 16 K CB 2.052 34.560 32.500 0.012 0.000 1.340 16 K HN 0.057 nan 8.250 nan 0.000 0.429 17 A N 3.741 126.568 122.820 0.010 0.000 2.483 17 A HA 0.298 5.076 4.320 0.763 0.000 0.238 17 A C 0.532 178.119 177.584 0.005 0.000 1.070 17 A CA 0.235 52.279 52.037 0.012 0.000 0.770 17 A CB -0.023 18.982 19.000 0.008 0.000 1.008 17 A HN 0.734 nan 8.150 nan 0.000 0.497 18 I N -0.323 120.255 120.570 0.013 0.000 3.674 18 I HA 0.221 4.849 4.170 0.763 0.000 0.248 18 I C 0.448 176.564 176.117 -0.002 0.000 1.134 18 I CA 0.422 61.720 61.300 -0.003 0.000 1.519 18 I CB 0.140 38.144 38.000 0.008 0.000 1.598 18 I HN 0.845 nan 8.210 nan 0.000 0.442 19 D N -0.425 119.996 120.400 0.035 0.000 3.057 19 D HA 0.151 5.249 4.640 0.763 0.000 0.328 19 D C 0.935 177.292 176.300 0.094 0.000 1.317 19 D CA 0.185 54.228 54.000 0.071 0.000 0.973 19 D CB 0.305 41.155 40.800 0.082 0.000 1.424 19 D HN 0.042 nan 8.370 nan 0.000 0.569 20 G N -0.734 108.134 108.800 0.113 0.000 2.432 20 G HA2 -0.100 4.318 3.960 0.763 0.000 0.219 20 G HA3 -0.100 4.318 3.960 0.763 0.000 0.219 20 G C 0.636 175.594 174.900 0.096 0.000 1.135 20 G CA 1.534 46.703 45.100 0.114 0.000 0.767 20 G HN 0.692 nan 8.290 nan 0.000 0.550 21 D N -0.754 119.694 120.400 0.079 0.000 2.535 21 D HA 0.144 5.242 4.640 0.763 0.000 0.229 21 D C 0.516 176.854 176.300 0.064 0.000 1.238 21 D CA 0.083 54.125 54.000 0.070 0.000 0.824 21 D CB -0.232 40.609 40.800 0.067 0.000 1.045 21 D HN 0.242 nan 8.370 nan 0.000 0.500 22 T N -2.284 112.308 114.554 0.064 0.000 2.909 22 T HA 0.746 5.554 4.350 0.763 0.000 0.299 22 T C -0.694 174.049 174.700 0.072 0.000 1.073 22 T CA -0.805 61.336 62.100 0.068 0.000 0.999 22 T CB 2.239 71.133 68.868 0.044 0.000 1.098 22 T HN -0.082 nan 8.240 nan 0.000 0.477 23 V N 1.163 121.137 119.914 0.100 0.000 2.969 23 V HA 0.595 5.173 4.120 0.763 0.000 0.304 23 V C -0.756 175.424 176.094 0.144 0.000 1.192 23 V CA -1.148 61.207 62.300 0.092 0.000 0.962 23 V CB 2.411 34.272 31.823 0.063 0.000 1.045 23 V HN 1.064 nan 8.190 nan 0.000 0.428 24 K N 3.504 123.970 120.400 0.110 0.000 2.248 24 K HA 0.773 5.551 4.320 0.763 0.000 0.281 24 K C -1.324 175.363 176.600 0.145 0.000 1.054 24 K CA -0.130 56.239 56.287 0.136 0.000 0.903 24 K CB 0.623 33.172 32.500 0.081 0.000 1.077 24 K HN 0.622 nan 8.250 nan 0.000 0.474 25 L N 3.853 125.218 121.223 0.236 0.000 2.354 25 L HA 0.524 5.322 4.340 0.763 0.000 0.264 25 L C -0.444 176.574 176.870 0.246 0.000 1.008 25 L CA -1.164 53.789 54.840 0.187 0.000 0.819 25 L CB 2.058 44.164 42.059 0.078 0.000 1.339 25 L HN 0.604 nan 8.230 nan 0.000 0.420 26 M N 2.501 122.209 119.600 0.180 0.000 2.084 26 M HA 0.330 5.268 4.480 0.763 0.000 0.351 26 M C -1.847 174.607 176.300 0.256 0.000 1.240 26 M CA -0.373 55.040 55.300 0.189 0.000 1.083 26 M CB 0.629 33.293 32.600 0.106 0.000 1.593 26 M HN 0.517 nan 8.290 nan 0.000 0.463 27 Y N 4.999 125.411 120.300 0.187 0.000 2.361 27 Y HA 0.323 5.333 4.550 0.767 0.000 0.337 27 Y C -0.136 175.866 175.900 0.171 0.000 0.965 27 Y CA -0.789 57.439 58.100 0.213 0.000 1.091 27 Y CB 1.111 39.826 38.460 0.425 0.000 1.182 27 Y HN 0.832 nan 8.280 nan 0.000 0.450 28 K N 4.659 124.704 120.400 -0.591 0.000 3.012 28 K HA -0.241 4.537 4.320 0.763 0.000 0.259 28 K C 0.844 177.350 176.600 -0.156 0.000 0.989 28 K CA 1.129 57.164 56.287 -0.421 0.000 0.728 28 K CB -1.592 30.577 32.500 -0.552 0.000 1.260 28 K HN 1.411 nan 8.250 nan 0.000 0.480 29 G N -0.667 108.091 108.800 -0.070 0.000 2.148 29 G HA2 -0.292 4.126 3.960 0.763 0.000 0.254 29 G HA3 -0.292 4.126 3.960 0.763 0.000 0.254 29 G C -0.290 174.622 174.900 0.021 0.000 0.981 29 G CA 0.464 45.556 45.100 -0.014 0.000 0.670 29 G HN 0.266 nan 8.290 nan 0.000 0.528 30 Q N 0.071 119.904 119.800 0.055 0.000 2.365 30 Q HA 0.495 5.293 4.340 0.763 0.000 0.269 30 Q C -2.627 173.452 176.000 0.131 0.000 1.061 30 Q CA -2.091 53.760 55.803 0.080 0.000 0.816 30 Q CB 2.735 31.520 28.738 0.079 0.000 1.325 30 Q HN 0.275 nan 8.270 nan 0.000 0.446 31 P HA 0.207 nan 4.420 nan 0.000 0.276 31 P C -0.646 176.727 177.300 0.122 0.000 1.235 31 P CA 0.024 63.194 63.100 0.117 0.000 0.772 31 P CB 0.484 32.228 31.700 0.074 0.000 0.871 32 M N 0.112 119.812 119.600 0.167 0.000 2.520 32 M HA 0.489 5.427 4.480 0.763 0.000 0.283 32 M C -1.084 175.264 176.300 0.080 0.000 1.237 32 M CA -0.681 54.658 55.300 0.066 0.000 0.885 32 M CB 1.919 34.499 32.600 -0.034 0.000 1.727 32 M HN -0.096 nan 8.290 nan 0.000 0.468 33 T N 2.333 116.876 114.554 -0.018 0.000 2.780 33 T HA 0.575 5.384 4.350 0.763 0.000 0.294 33 T C -1.098 173.552 174.700 -0.083 0.000 0.949 33 T CA 0.096 62.213 62.100 0.029 0.000 1.074 33 T CB 0.023 68.891 68.868 0.000 0.000 0.910 33 T HN 0.376 nan 8.240 nan 0.000 0.501 34 F N 2.511 122.464 119.950 0.005 0.000 2.421 34 F HA 0.603 5.593 4.527 0.773 0.000 0.337 34 F C 0.576 176.364 175.800 -0.020 0.000 1.105 34 F CA -1.060 56.929 58.000 -0.018 0.000 1.049 34 F CB 1.333 40.302 39.000 -0.052 0.000 1.139 34 F HN 0.266 nan 8.300 nan 0.000 0.479 35 R N 3.591 124.164 120.500 0.122 0.000 2.387 35 R HA 0.511 5.309 4.340 0.763 0.000 0.314 35 R C -1.494 174.846 176.300 0.067 0.000 0.958 35 R CA -0.489 55.652 56.100 0.068 0.000 0.846 35 R CB 0.598 30.905 30.300 0.013 0.000 1.147 35 R HN 0.722 nan 8.270 nan 0.000 0.447 36 L N 5.580 126.835 121.223 0.053 0.000 2.455 36 L HA 0.174 4.972 4.340 0.763 0.000 0.272 36 L C 0.327 177.197 176.870 -0.000 0.000 1.174 36 L CA -0.202 54.651 54.840 0.022 0.000 0.869 36 L CB 0.360 42.444 42.059 0.042 0.000 1.130 36 L HN 0.531 nan 8.230 nan 0.000 0.474 37 L N 5.191 126.355 121.223 -0.099 0.000 2.483 37 L HA 0.003 4.801 4.340 0.763 0.000 0.276 37 L C 1.038 177.938 176.870 0.050 0.000 1.213 37 L CA -0.016 54.759 54.840 -0.107 0.000 0.843 37 L CB 0.367 42.112 42.059 -0.524 0.000 1.107 37 L HN 0.671 nan 8.230 nan 0.000 0.487 38 L N 1.342 122.644 121.223 0.131 0.000 4.696 38 L HA -0.205 4.593 4.340 0.763 0.000 0.425 38 L C -0.231 176.738 176.870 0.165 0.000 1.115 38 L CA 0.324 55.269 54.840 0.176 0.000 0.996 38 L CB -2.078 40.113 42.059 0.220 0.000 2.077 38 L HN 0.563 nan 8.230 nan 0.000 0.792 39 V N -4.661 115.354 119.914 0.168 0.000 3.078 39 V HA 0.940 5.518 4.120 0.763 0.000 0.311 39 V C -0.986 175.216 176.094 0.181 0.000 1.138 39 V CA -0.592 61.794 62.300 0.144 0.000 1.007 39 V CB 2.808 34.692 31.823 0.102 0.000 1.045 39 V HN 0.107 nan 8.190 nan 0.000 0.432 40 D N 1.657 122.142 120.400 0.143 0.000 2.575 40 D HA 0.589 5.687 4.640 0.763 0.000 0.250 40 D C -0.170 176.176 176.300 0.077 0.000 1.279 40 D CA 0.178 54.274 54.000 0.160 0.000 0.925 40 D CB 1.955 42.878 40.800 0.206 0.000 1.261 40 D HN 1.136 nan 8.370 nan 0.000 0.567 41 T N 1.322 115.916 114.554 0.067 0.000 2.922 41 T HA 0.693 5.501 4.350 0.763 0.000 0.285 41 T C -2.349 172.374 174.700 0.039 0.000 1.005 41 T CA -1.791 60.329 62.100 0.033 0.000 1.061 41 T CB 1.284 70.180 68.868 0.046 0.000 1.007 41 T HN 0.096 nan 8.240 nan 0.000 0.502 42 P HA 0.174 nan 4.420 nan 0.000 0.269 42 P C 0.353 177.681 177.300 0.046 0.000 1.209 42 P CA -0.265 62.849 63.100 0.022 0.000 0.776 42 P CB 0.414 32.122 31.700 0.013 0.000 0.876 51 N N 1.576 120.268 118.700 -0.014 0.000 2.550 51 N HA -0.043 5.155 4.740 0.763 0.000 0.186 51 N C -0.052 175.376 175.510 -0.137 0.000 1.110 51 N CA 0.688 53.686 53.050 -0.088 0.000 0.912 51 N CB -0.115 38.389 38.487 0.029 0.000 0.968 51 N HN 0.558 nan 8.380 nan 0.000 0.448 52 E N 0.370 120.492 120.200 -0.130 0.000 2.243 52 E HA 0.236 5.044 4.350 0.763 0.000 0.260 52 E C -0.732 175.775 176.600 -0.155 0.000 0.985 52 E CA -0.955 55.380 56.400 -0.108 0.000 0.858 52 E CB 1.646 31.316 29.700 -0.050 0.000 1.210 52 E HN 0.010 nan 8.360 nan 0.000 0.411 53 K N 1.008 121.322 120.400 -0.143 0.000 2.484 53 K HA -0.092 4.686 4.320 0.763 0.000 0.280 53 K C -0.773 175.747 176.600 -0.132 0.000 1.013 53 K CA 0.518 56.667 56.287 -0.230 0.000 1.029 53 K CB 0.033 32.404 32.500 -0.215 0.000 0.902 53 K HN 0.567 nan 8.250 nan 0.000 0.481 54 Y N 0.283 120.501 120.300 -0.137 0.000 4.929 54 Y HA -0.303 4.706 4.550 0.765 0.000 0.253 54 Y C 1.425 177.259 175.900 -0.109 0.000 0.946 54 Y CA 1.030 59.055 58.100 -0.125 0.000 1.905 54 Y CB -2.059 36.315 38.460 -0.144 0.000 1.400 54 Y HN 0.921 nan 8.280 nan 0.000 0.531 55 G N 0.105 108.879 108.800 -0.043 0.000 2.491 55 G HA2 -0.215 4.203 3.960 0.763 0.000 0.218 55 G HA3 -0.215 4.203 3.960 0.763 0.000 0.218 55 G C -0.526 174.369 174.900 -0.008 0.000 1.180 55 G CA 1.686 46.762 45.100 -0.040 0.000 0.774 55 G HN 0.403 nan 8.290 nan 0.000 0.562 56 P HA 0.018 nan 4.420 nan 0.000 0.218 56 P C 1.433 178.800 177.300 0.111 0.000 1.149 56 P CA 1.215 64.298 63.100 -0.029 0.000 0.817 56 P CB 0.100 31.655 31.700 -0.240 0.000 0.785 57 E N -0.479 119.766 120.200 0.076 0.000 2.107 57 E HA -0.055 4.753 4.350 0.763 0.000 0.191 57 E C 2.125 178.823 176.600 0.163 0.000 0.982 57 E CA 1.223 57.703 56.400 0.133 0.000 0.809 57 E CB -1.051 28.748 29.700 0.165 0.000 0.756 57 E HN 0.091 nan 8.360 nan 0.000 0.459 58 A N 0.457 123.355 122.820 0.129 0.000 1.877 58 A HA -0.202 4.576 4.320 0.763 0.000 0.216 58 A C 2.335 180.032 177.584 0.188 0.000 1.186 58 A CA 1.866 53.974 52.037 0.118 0.000 0.620 58 A CB -0.753 18.285 19.000 0.064 0.000 0.822 58 A HN 0.193 nan 8.150 nan 0.000 0.443 59 S N -0.162 115.655 115.700 0.195 0.000 2.370 59 S HA -0.102 4.826 4.470 0.763 0.000 0.226 59 S C 2.288 176.993 174.600 0.175 0.000 1.033 59 S CA 1.326 59.643 58.200 0.194 0.000 1.011 59 S CB -0.487 62.870 63.200 0.263 0.000 0.852 59 S HN 0.811 nan 8.310 nan 0.000 0.457 60 A N 0.598 123.532 122.820 0.189 0.000 1.930 60 A HA -0.043 4.735 4.320 0.763 0.000 0.217 60 A C 1.885 179.559 177.584 0.150 0.000 1.175 60 A CA 1.269 53.396 52.037 0.150 0.000 0.627 60 A CB -0.772 18.315 19.000 0.144 0.000 0.815 60 A HN 0.505 nan 8.150 nan 0.000 0.443 61 F N 1.199 121.178 119.950 0.049 0.000 2.075 61 F HA -0.149 4.830 4.527 0.753 0.000 0.297 61 F C 2.512 178.327 175.800 0.026 0.000 1.113 61 F CA 2.363 60.384 58.000 0.035 0.000 1.218 61 F CB -0.618 38.402 39.000 0.033 0.000 0.984 61 F HN 0.194 nan 8.300 nan 0.000 0.472 62 T N 0.698 115.429 114.554 0.294 0.000 2.746 62 T HA -0.227 4.581 4.350 0.763 0.000 0.267 62 T C 2.015 176.730 174.700 0.024 0.000 1.039 62 T CA 1.642 63.834 62.100 0.153 0.000 1.142 62 T CB -0.345 68.626 68.868 0.170 0.000 0.866 62 T HN 0.251 nan 8.240 nan 0.000 0.444 63 K N 1.232 121.654 120.400 0.038 0.000 2.032 63 K HA -0.174 4.604 4.320 0.763 0.000 0.209 63 K C 2.373 178.951 176.600 -0.036 0.000 1.048 63 K CA 1.599 57.890 56.287 0.006 0.000 0.927 63 K CB -0.152 32.361 32.500 0.022 0.000 0.712 63 K HN 0.197 nan 8.250 nan 0.000 0.441 64 K N 0.533 120.893 120.400 -0.066 0.000 2.063 64 K HA -0.178 4.600 4.320 0.763 0.000 0.208 64 K C 2.272 178.784 176.600 -0.146 0.000 1.048 64 K CA 1.755 57.976 56.287 -0.109 0.000 0.928 64 K CB -0.132 32.286 32.500 -0.137 0.000 0.713 64 K HN 0.202 nan 8.250 nan 0.000 0.442 65 M N 0.635 120.103 119.600 -0.219 0.000 2.117 65 M HA -0.162 4.776 4.480 0.763 0.000 0.262 65 M C 1.896 178.137 176.300 -0.099 0.000 1.065 65 M CA 1.833 57.012 55.300 -0.201 0.000 1.114 65 M CB 0.101 32.539 32.600 -0.270 0.000 1.361 65 M HN 0.181 nan 8.290 nan 0.000 0.408 66 V N -3.233 116.641 119.914 -0.068 0.000 2.649 66 V HA -0.046 4.532 4.120 0.763 0.000 0.248 66 V C 1.615 177.690 176.094 -0.032 0.000 1.054 66 V CA 1.430 63.707 62.300 -0.039 0.000 1.073 66 V CB -1.029 30.780 31.823 -0.023 0.000 0.699 66 V HN 0.458 nan 8.190 nan 0.000 0.463 67 E N 1.168 121.347 120.200 -0.034 0.000 2.152 67 E HA -0.104 4.704 4.350 0.763 0.000 0.192 67 E C 1.704 178.288 176.600 -0.028 0.000 0.983 67 E CA 1.238 57.623 56.400 -0.025 0.000 0.818 67 E CB -0.129 29.558 29.700 -0.022 0.000 0.758 67 E HN 0.607 nan 8.360 nan 0.000 0.467 68 N N 0.463 119.139 118.700 -0.040 0.000 2.463 68 N HA 0.030 5.228 4.740 0.763 0.000 0.181 68 N C -0.111 175.381 175.510 -0.030 0.000 1.078 68 N CA 0.269 53.296 53.050 -0.038 0.000 0.902 68 N CB 0.201 38.657 38.487 -0.052 0.000 0.970 68 N HN 0.020 nan 8.380 nan 0.000 0.451 69 A N 0.813 123.616 122.820 -0.028 0.000 2.440 69 A HA 0.155 4.933 4.320 0.763 0.000 0.251 69 A C 1.151 178.729 177.584 -0.011 0.000 1.089 69 A CA -0.193 51.832 52.037 -0.019 0.000 0.779 69 A CB 0.549 19.540 19.000 -0.015 0.000 1.022 69 A HN -0.084 nan 8.150 nan 0.000 0.492 70 K N 0.734 121.130 120.400 -0.007 0.000 2.155 70 K HA -0.012 4.766 4.320 0.763 0.000 0.203 70 K C 0.551 177.151 176.600 -0.001 0.000 1.052 70 K CA 1.338 57.623 56.287 -0.004 0.000 0.948 70 K CB -0.082 32.416 32.500 -0.004 0.000 0.728 70 K HN 0.718 nan 8.250 nan 0.000 0.448 71 K N 0.799 121.200 120.400 0.002 0.000 2.601 71 K HA 0.241 5.019 4.320 0.763 0.000 0.249 71 K C -1.202 175.404 176.600 0.011 0.000 0.966 71 K CA -0.334 55.956 56.287 0.005 0.000 0.827 71 K CB 1.070 33.573 32.500 0.004 0.000 1.178 71 K HN -0.235 nan 8.250 nan 0.000 0.437 72 I N 3.372 123.945 120.570 0.006 0.000 2.392 72 I HA 0.353 4.981 4.170 0.763 0.000 0.295 72 I C -0.164 175.956 176.117 0.004 0.000 0.985 72 I CA -0.415 60.886 61.300 0.002 0.000 1.221 72 I CB 1.676 39.661 38.000 -0.025 0.000 1.366 72 I HN 0.773 nan 8.210 nan 0.000 0.467 73 E N 4.017 124.231 120.200 0.025 0.000 2.317 73 E HA 0.581 5.389 4.350 0.763 0.000 0.270 73 E C -1.180 175.417 176.600 -0.004 0.000 0.885 73 E CA -0.775 55.636 56.400 0.018 0.000 0.760 73 E CB 3.247 32.956 29.700 0.017 0.000 1.227 73 E HN 0.418 nan 8.360 nan 0.000 0.434 74 V N -1.039 118.811 119.914 -0.107 0.000 2.715 74 V HA 0.647 5.225 4.120 0.763 0.000 0.310 74 V C -0.553 175.439 176.094 -0.170 0.000 1.054 74 V CA -0.655 61.472 62.300 -0.288 0.000 0.928 74 V CB 1.767 33.115 31.823 -0.792 0.000 1.007 74 V HN 0.799 nan 8.190 nan 0.000 0.437 75 E N 2.831 122.972 120.200 -0.098 0.000 2.255 75 E HA 0.510 5.318 4.350 0.763 0.000 0.256 75 E C -1.660 174.969 176.600 0.048 0.000 0.887 75 E CA -0.625 55.841 56.400 0.110 0.000 0.782 75 E CB 1.344 31.308 29.700 0.440 0.000 1.214 75 E HN 0.660 nan 8.360 nan 0.000 0.417 76 F N 1.933 121.998 119.950 0.192 0.000 2.380 76 F HA 0.239 5.234 4.527 0.780 0.000 0.325 76 F C 1.291 177.199 175.800 0.180 0.000 1.136 76 F CA -0.179 57.901 58.000 0.134 0.000 1.171 76 F CB 0.612 39.667 39.000 0.092 0.000 1.230 76 F HN 0.460 nan 8.300 nan 0.000 0.554 77 D N 0.204 120.801 120.400 0.329 0.000 2.507 77 D HA 0.166 5.264 4.640 0.763 0.000 0.280 77 D C 0.908 177.320 176.300 0.186 0.000 1.219 77 D CA -0.190 53.965 54.000 0.260 0.000 1.085 77 D CB 0.928 41.857 40.800 0.216 0.000 1.134 77 D HN 0.230 nan 8.370 nan 0.000 0.583 78 K N -0.430 120.045 120.400 0.125 0.000 2.365 78 K HA 0.147 4.925 4.320 0.763 0.000 0.197 78 K C 0.978 177.613 176.600 0.059 0.000 1.042 78 K CA 0.037 56.375 56.287 0.085 0.000 0.987 78 K CB -0.117 32.420 32.500 0.063 0.000 0.779 78 K HN 0.370 nan 8.250 nan 0.000 0.484 79 G N 0.407 109.242 108.800 0.058 0.000 2.945 79 G HA2 0.069 4.487 3.960 0.763 0.000 0.156 79 G HA3 0.069 4.487 3.960 0.763 0.000 0.156 79 G C -0.736 174.163 174.900 -0.000 0.000 1.375 79 G CA -0.469 44.647 45.100 0.026 0.000 1.039 79 G HN 0.156 nan 8.290 nan 0.000 0.586 80 Q N -0.300 119.485 119.800 -0.026 0.000 2.283 80 Q HA 0.060 4.858 4.340 0.763 0.000 0.301 80 Q C 1.034 177.011 176.000 -0.039 0.000 1.063 80 Q CA 0.496 56.264 55.803 -0.059 0.000 0.952 80 Q CB 0.415 29.096 28.738 -0.095 0.000 1.166 80 Q HN 0.472 nan 8.270 nan 0.000 0.381 81 R N 1.745 122.195 120.500 -0.085 0.000 2.308 81 R HA 0.152 4.950 4.340 0.763 0.000 0.202 81 R C -0.223 176.047 176.300 -0.050 0.000 0.898 81 R CA 0.410 56.459 56.100 -0.084 0.000 1.046 81 R CB 0.924 30.957 30.300 -0.446 0.000 1.026 81 R HN 0.486 nan 8.270 nan 0.000 0.512 82 T N 1.172 115.671 114.554 -0.092 0.000 2.886 82 T HA 0.166 4.974 4.350 0.763 0.000 0.292 82 T C -0.836 173.798 174.700 -0.110 0.000 1.012 82 T CA -1.056 60.983 62.100 -0.103 0.000 0.982 82 T CB 2.131 70.933 68.868 -0.110 0.000 1.018 82 T HN 0.108 nan 8.240 nan 0.000 0.451 83 D N 0.973 121.307 120.400 -0.110 0.000 2.506 83 D HA 0.199 5.297 4.640 0.763 0.000 0.272 83 D C 1.253 177.441 176.300 -0.188 0.000 1.214 83 D CA -0.922 52.989 54.000 -0.149 0.000 1.067 83 D CB 0.644 41.370 40.800 -0.124 0.000 1.117 83 D HN 0.547 nan 8.370 nan 0.000 0.578 84 K N -1.115 119.096 120.400 -0.315 0.000 2.442 84 K HA -0.144 4.634 4.320 0.763 0.000 0.198 84 K C 0.492 176.847 176.600 -0.409 0.000 1.042 84 K CA 0.929 56.980 56.287 -0.392 0.000 0.958 84 K CB -0.438 31.755 32.500 -0.512 0.000 0.766 84 K HN 0.369 nan 8.250 nan 0.000 0.474 85 Y N 0.583 120.841 120.300 -0.071 0.000 2.457 85 Y HA 0.282 5.289 4.550 0.761 0.000 0.263 85 Y C 1.475 177.334 175.900 -0.067 0.000 1.164 85 Y CA -0.189 57.874 58.100 -0.061 0.000 1.274 85 Y CB 0.546 38.971 38.460 -0.059 0.000 1.097 85 Y HN 0.336 nan 8.280 nan 0.000 0.523 86 G N 0.905 109.715 108.800 0.015 0.000 2.155 86 G HA2 -0.324 4.094 3.960 0.763 0.000 0.257 86 G HA3 -0.324 4.094 3.960 0.763 0.000 0.257 86 G C 0.341 175.204 174.900 -0.061 0.000 0.983 86 G CA -0.173 44.910 45.100 -0.028 0.000 0.676 86 G HN 0.348 nan 8.290 nan 0.000 0.528 87 R N 0.415 120.887 120.500 -0.047 0.000 2.390 87 R HA 0.485 5.283 4.340 0.763 0.000 0.291 87 R C 1.144 177.319 176.300 -0.208 0.000 1.070 87 R CA 0.051 56.078 56.100 -0.122 0.000 1.014 87 R CB 0.743 31.016 30.300 -0.045 0.000 1.007 87 R HN 0.279 nan 8.270 nan 0.000 0.466 88 G N 2.584 111.102 108.800 -0.470 0.000 2.491 88 G HA2 0.259 4.677 3.960 0.763 0.000 0.242 88 G HA3 0.259 4.677 3.960 0.763 0.000 0.242 88 G C -0.341 174.472 174.900 -0.145 0.000 1.266 88 G CA -0.533 44.256 45.100 -0.518 0.000 0.844 88 G HN 0.357 nan 8.290 nan 0.000 0.571 89 L N 1.599 122.872 121.223 0.083 0.000 2.319 89 L HA 0.701 5.499 4.340 0.763 0.000 0.281 89 L C 0.305 177.249 176.870 0.123 0.000 1.005 89 L CA -0.515 54.376 54.840 0.085 0.000 0.828 89 L CB 1.506 43.586 42.059 0.034 0.000 1.227 89 L HN 0.736 nan 8.230 nan 0.000 0.415 90 A N 2.481 125.299 122.820 -0.004 0.000 2.599 90 A HA 0.749 5.527 4.320 0.763 0.000 0.290 90 A C -1.967 175.432 177.584 -0.308 0.000 1.101 90 A CA -0.526 51.392 52.037 -0.199 0.000 0.674 90 A CB 1.095 19.896 19.000 -0.330 0.000 1.277 90 A HN 0.444 nan 8.150 nan 0.000 0.419 91 Y N 0.689 120.980 120.300 -0.015 0.000 2.313 91 Y HA 0.555 5.618 4.550 0.855 0.000 0.332 91 Y C 0.334 176.127 175.900 -0.179 0.000 1.071 91 Y CA -0.605 57.451 58.100 -0.072 0.000 1.169 91 Y CB 0.941 39.424 38.460 0.038 0.000 1.192 91 Y HN 0.324 nan 8.280 nan 0.000 0.487 92 I N 4.336 124.815 120.570 -0.152 0.000 2.404 92 I HA 0.253 4.881 4.170 0.763 0.000 0.293 92 I C -0.867 175.098 176.117 -0.253 0.000 0.992 92 I CA -1.501 59.700 61.300 -0.165 0.000 1.149 92 I CB 0.848 38.754 38.000 -0.157 0.000 1.315 92 I HN 0.546 nan 8.210 nan 0.000 0.446 93 Y N 3.596 123.864 120.300 -0.053 0.000 2.377 93 Y HA 0.658 5.058 4.550 -0.251 0.000 0.339 93 Y C 0.380 176.254 175.900 -0.044 0.000 1.011 93 Y CA -0.922 57.157 58.100 -0.035 0.000 1.093 93 Y CB 2.049 40.490 38.460 -0.031 0.000 1.201 93 Y HN 0.625 nan 8.280 nan 0.000 0.455 94 A N 2.383 125.268 122.820 0.108 0.000 2.285 94 A HA 0.530 5.308 4.320 0.763 0.000 0.310 94 A C -0.605 177.010 177.584 0.051 0.000 1.266 94 A CA -0.715 51.349 52.037 0.045 0.000 0.832 94 A CB 0.045 19.042 19.000 -0.005 0.000 1.163 94 A HN 0.892 nan 8.150 nan 0.000 0.499 95 D N 2.076 122.500 120.400 0.041 0.000 2.689 95 D HA -0.205 4.893 4.640 0.763 0.000 0.237 95 D C 1.260 177.586 176.300 0.044 0.000 1.148 95 D CA 2.574 56.590 54.000 0.027 0.000 0.656 95 D CB -1.198 39.608 40.800 0.010 0.000 1.050 95 D HN 1.874 nan 8.370 nan 0.000 0.426 96 G N -0.757 108.086 108.800 0.072 0.000 2.212 96 G HA2 -0.374 4.044 3.960 0.763 0.000 0.266 96 G HA3 -0.374 4.044 3.960 0.763 0.000 0.266 96 G C 0.347 175.374 174.900 0.213 0.000 0.978 96 G CA 0.798 45.947 45.100 0.082 0.000 0.632 96 G HN 0.470 nan 8.290 nan 0.000 0.537 97 K N 0.398 120.906 120.400 0.179 0.000 2.183 97 K HA 0.496 5.274 4.320 0.763 0.000 0.274 97 K C 0.229 176.873 176.600 0.073 0.000 1.009 97 K CA -0.672 55.693 56.287 0.130 0.000 0.888 97 K CB 1.506 34.038 32.500 0.053 0.000 1.078 97 K HN 0.250 nan 8.250 nan 0.000 0.459 98 M N 4.111 123.665 119.600 -0.078 0.000 2.184 98 M HA -0.013 4.926 4.480 0.763 0.000 0.351 98 M C 0.906 177.090 176.300 -0.194 0.000 1.395 98 M CA -0.130 54.892 55.300 -0.463 0.000 1.117 98 M CB 0.996 33.227 32.600 -0.616 0.000 1.708 98 M HN 0.446 nan 8.290 nan 0.000 0.468 99 V N 5.349 125.164 119.914 -0.165 0.000 2.343 99 V HA -0.305 4.273 4.120 0.763 0.000 0.247 99 V C 1.861 177.972 176.094 0.027 0.000 1.051 99 V CA 2.225 64.523 62.300 -0.004 0.000 1.036 99 V CB -1.000 30.823 31.823 0.001 0.000 0.654 99 V HN 0.867 nan 8.190 nan 0.000 0.451 100 N N 0.044 118.724 118.700 -0.032 0.000 2.069 100 N HA -0.264 4.934 4.740 0.763 0.000 0.191 100 N C 1.978 177.498 175.510 0.017 0.000 1.031 100 N CA 1.656 54.722 53.050 0.026 0.000 0.852 100 N CB -0.188 38.356 38.487 0.094 0.000 1.018 100 N HN 0.627 nan 8.380 nan 0.000 0.423 101 E N 1.170 121.352 120.200 -0.031 0.000 2.072 101 E HA -0.124 4.684 4.350 0.763 0.000 0.191 101 E C 2.033 178.638 176.600 0.007 0.000 0.985 101 E CA 0.849 57.234 56.400 -0.026 0.000 0.801 101 E CB 0.002 29.655 29.700 -0.077 0.000 0.750 101 E HN 0.327 nan 8.360 nan 0.000 0.452 102 A N 1.087 123.938 122.820 0.052 0.000 1.902 102 A HA -0.162 4.616 4.320 0.763 0.000 0.217 102 A C 2.193 179.779 177.584 0.003 0.000 1.181 102 A CA 1.089 53.212 52.037 0.143 0.000 0.623 102 A CB -0.690 18.512 19.000 0.336 0.000 0.818 102 A HN 0.297 nan 8.150 nan 0.000 0.443 103 L N -0.562 120.632 121.223 -0.049 0.000 2.012 103 L HA -0.213 4.585 4.340 0.763 0.000 0.210 103 L C 2.713 179.472 176.870 -0.184 0.000 1.073 103 L CA 1.505 56.180 54.840 -0.274 0.000 0.748 103 L CB -0.478 41.520 42.059 -0.101 0.000 0.891 103 L HN 0.356 nan 8.230 nan 0.000 0.431 104 E N -0.285 119.881 120.200 -0.056 0.000 2.106 104 E HA -0.229 4.579 4.350 0.763 0.000 0.192 104 E C 2.243 178.847 176.600 0.006 0.000 0.984 104 E CA 0.889 57.293 56.400 0.007 0.000 0.806 104 E CB -0.163 29.557 29.700 0.033 0.000 0.750 104 E HN 0.220 nan 8.360 nan 0.000 0.458 105 R N 1.010 121.497 120.500 -0.022 0.000 2.148 105 R HA -0.055 4.743 4.340 0.763 0.000 0.223 105 R C 1.674 177.958 176.300 -0.026 0.000 1.088 105 R CA 1.052 57.147 56.100 -0.009 0.000 0.985 105 R CB -0.052 30.252 30.300 0.006 0.000 0.880 105 R HN -0.008 nan 8.270 nan 0.000 0.451 106 Q N -0.474 119.259 119.800 -0.112 0.000 2.365 106 Q HA 0.233 5.031 4.340 0.763 0.000 0.203 106 Q C 0.550 176.460 176.000 -0.149 0.000 0.929 106 Q CA 0.734 56.442 55.803 -0.159 0.000 0.948 106 Q CB 0.480 29.004 28.738 -0.356 0.000 1.043 106 Q HN 0.536 nan 8.270 nan 0.000 0.505 107 G N 1.153 109.920 108.800 -0.055 0.000 2.198 107 G HA2 -0.262 4.156 3.960 0.763 0.000 0.260 107 G HA3 -0.262 4.156 3.960 0.763 0.000 0.260 107 G C 0.502 175.197 174.900 -0.341 0.000 1.025 107 G CA 0.484 45.534 45.100 -0.084 0.000 0.769 107 G HN 0.431 nan 8.290 nan 0.000 0.507 108 L N -0.918 120.126 121.223 -0.298 0.000 2.766 108 L HA 0.641 5.439 4.340 0.763 0.000 0.242 108 L C 1.209 177.958 176.870 -0.202 0.000 1.136 108 L CA 0.645 55.304 54.840 -0.302 0.000 0.933 108 L CB 0.340 42.187 42.059 -0.353 0.000 1.241 108 L HN 0.550 nan 8.230 nan 0.000 0.522 109 A N -0.110 122.618 122.820 -0.154 0.000 2.566 109 A HA 0.712 5.490 4.320 0.763 0.000 0.292 109 A C -1.137 176.445 177.584 -0.004 0.000 1.112 109 A CA -0.611 51.385 52.037 -0.068 0.000 0.707 109 A CB 1.612 20.604 19.000 -0.013 0.000 1.302 109 A HN -0.008 nan 8.150 nan 0.000 0.409 110 K N 0.462 120.879 120.400 0.028 0.000 2.207 110 K HA 0.578 5.356 4.320 0.763 0.000 0.255 110 K C -0.875 175.788 176.600 0.104 0.000 0.941 110 K CA -0.745 55.614 56.287 0.121 0.000 0.825 110 K CB 2.200 34.745 32.500 0.076 0.000 1.119 110 K HN 0.423 nan 8.250 nan 0.000 0.430 111 V N 2.256 122.239 119.914 0.116 0.000 2.655 111 V HA 0.367 4.945 4.120 0.763 0.000 0.300 111 V C 0.083 176.196 176.094 0.031 0.000 1.044 111 V CA 0.420 62.766 62.300 0.078 0.000 1.095 111 V CB 0.728 32.589 31.823 0.063 0.000 0.952 111 V HN 0.983 nan 8.190 nan 0.000 0.485 112 A N 3.745 126.579 122.820 0.024 0.000 2.586 112 A HA 0.667 5.445 4.320 0.763 0.000 0.291 112 A C -0.991 176.574 177.584 -0.032 0.000 1.062 112 A CA -0.728 51.244 52.037 -0.108 0.000 0.666 112 A CB 0.475 19.386 19.000 -0.148 0.000 1.281 112 A HN 1.006 nan 8.150 nan 0.000 0.421 113 Y N -1.794 118.427 120.300 -0.132 0.000 3.125 113 Y HA -0.162 4.844 4.550 0.760 0.000 0.200 113 Y C 0.212 175.924 175.900 -0.313 0.000 1.373 113 Y CA 0.699 58.630 58.100 -0.281 0.000 1.180 113 Y CB -2.022 36.449 38.460 0.017 0.000 1.381 113 Y HN 0.603 nan 8.280 nan 0.000 0.501 114 V N 1.716 121.482 119.914 -0.247 0.000 2.304 114 V HA 0.207 4.785 4.120 0.763 0.000 0.262 114 V C 0.140 176.152 176.094 -0.137 0.000 1.061 114 V CA -0.604 61.646 62.300 -0.084 0.000 0.872 114 V CB -0.331 31.464 31.823 -0.046 0.000 1.077 114 V HN 0.213 nan 8.190 nan 0.000 0.480 115 Y N 2.657 123.009 120.300 0.087 0.000 2.323 115 Y HA 0.373 5.378 4.550 0.759 0.000 0.331 115 Y C 0.741 176.672 175.900 0.052 0.000 1.092 115 Y CA -0.800 57.339 58.100 0.066 0.000 1.150 115 Y CB 0.947 39.446 38.460 0.065 0.000 1.200 115 Y HN 0.395 nan 8.280 nan 0.000 0.472 116 K N 1.333 121.852 120.400 0.198 0.000 2.489 116 K HA 0.110 4.888 4.320 0.763 0.000 0.278 116 K C 1.065 177.730 176.600 0.109 0.000 1.000 116 K CA 1.287 57.646 56.287 0.120 0.000 1.012 116 K CB -0.046 32.507 32.500 0.088 0.000 0.903 116 K HN 1.056 nan 8.250 nan 0.000 0.485 117 G N 3.173 112.024 108.800 0.085 0.000 2.184 117 G HA2 -0.250 4.168 3.960 0.763 0.000 0.264 117 G HA3 -0.250 4.168 3.960 0.763 0.000 0.264 117 G C 0.199 175.150 174.900 0.085 0.000 0.975 117 G CA 0.426 45.570 45.100 0.072 0.000 0.642 117 G HN 0.694 nan 8.290 nan 0.000 0.536 118 N N 0.917 119.686 118.700 0.116 0.000 2.599 118 N HA 0.246 5.444 4.740 0.763 0.000 0.309 118 N C 0.406 176.012 175.510 0.160 0.000 1.743 118 N CA 0.204 53.330 53.050 0.127 0.000 0.918 118 N CB 0.225 38.782 38.487 0.118 0.000 1.339 118 N HN 0.597 nan 8.380 nan 0.000 0.493 119 N N -1.604 117.184 118.700 0.146 0.000 2.377 119 N HA 0.069 5.267 4.740 0.763 0.000 0.259 119 N C 0.467 176.049 175.510 0.121 0.000 1.332 119 N CA -0.215 52.930 53.050 0.157 0.000 0.877 119 N CB -0.218 38.338 38.487 0.116 0.000 1.299 119 N HN -0.231 nan 8.380 nan 0.000 0.501 120 T N 0.119 114.721 114.554 0.081 0.000 2.699 120 T HA -0.151 4.657 4.350 0.763 0.000 0.268 120 T C 0.659 175.269 174.700 -0.150 0.000 1.036 120 T CA 1.440 63.478 62.100 -0.103 0.000 1.147 120 T CB -0.295 68.404 68.868 -0.281 0.000 0.862 120 T HN 0.450 nan 8.240 nan 0.000 0.446 121 H N 0.514 119.594 119.070 0.016 0.000 2.519 121 H HA 0.296 5.397 4.556 0.909 0.000 0.289 121 H C 1.880 177.221 175.328 0.022 0.000 1.040 121 H CA -0.113 55.883 56.048 -0.086 0.000 1.165 121 H CB -0.104 29.430 29.762 -0.380 0.000 1.462 121 H HN 0.564 nan 8.280 nan 0.000 0.555 122 E N 1.228 121.523 120.200 0.160 0.000 2.038 122 E HA -0.207 4.601 4.350 0.763 0.000 0.195 122 E C 1.598 178.244 176.600 0.076 0.000 1.000 122 E CA 1.065 57.536 56.400 0.118 0.000 0.803 122 E CB 0.300 30.052 29.700 0.087 0.000 0.750 122 E HN 0.476 nan 8.360 nan 0.000 0.448 123 Q N 0.042 119.878 119.800 0.059 0.000 2.061 123 Q HA -0.207 4.591 4.340 0.763 0.000 0.204 123 Q C 2.463 178.478 176.000 0.025 0.000 0.984 123 Q CA 1.435 57.258 55.803 0.033 0.000 0.846 123 Q CB -0.185 28.569 28.738 0.027 0.000 0.902 123 Q HN 0.293 nan 8.270 nan 0.000 0.421 124 L N 0.650 121.895 121.223 0.037 0.000 2.012 124 L HA -0.214 4.584 4.340 0.763 0.000 0.210 124 L C 2.032 178.902 176.870 -0.000 0.000 1.073 124 L CA 1.657 56.500 54.840 0.005 0.000 0.748 124 L CB -0.367 41.679 42.059 -0.022 0.000 0.891 124 L HN 0.190 nan 8.230 nan 0.000 0.431 125 L N -1.196 120.043 121.223 0.027 0.000 2.109 125 L HA -0.134 4.664 4.340 0.763 0.000 0.207 125 L C 2.718 179.600 176.870 0.020 0.000 1.086 125 L CA 1.006 55.864 54.840 0.032 0.000 0.760 125 L CB -0.563 41.542 42.059 0.077 0.000 0.910 125 L HN 0.215 nan 8.230 nan 0.000 0.437 126 R N 0.296 120.806 120.500 0.016 0.000 2.120 126 R HA -0.182 4.616 4.340 0.763 0.000 0.234 126 R C 2.276 178.554 176.300 -0.036 0.000 1.123 126 R CA 1.116 57.209 56.100 -0.011 0.000 0.975 126 R CB -0.188 30.105 30.300 -0.012 0.000 0.866 126 R HN 0.114 nan 8.270 nan 0.000 0.446 127 K N 1.186 121.571 120.400 -0.026 0.000 2.057 127 K HA -0.045 4.733 4.320 0.763 0.000 0.206 127 K C 1.853 178.426 176.600 -0.044 0.000 1.050 127 K CA 1.625 57.890 56.287 -0.038 0.000 0.935 127 K CB -0.286 32.198 32.500 -0.026 0.000 0.715 127 K HN 0.105 nan 8.250 nan 0.000 0.439 128 A N 0.745 123.547 122.820 -0.029 0.000 1.902 128 A HA -0.183 4.595 4.320 0.763 0.000 0.217 128 A C 2.174 179.738 177.584 -0.034 0.000 1.181 128 A CA 1.873 53.896 52.037 -0.024 0.000 0.623 128 A CB -0.706 18.288 19.000 -0.010 0.000 0.818 128 A HN 0.601 nan 8.150 nan 0.000 0.443 129 E N -0.102 120.080 120.200 -0.031 0.000 2.085 129 E HA -0.147 4.661 4.350 0.763 0.000 0.194 129 E C 2.091 178.559 176.600 -0.219 0.000 0.994 129 E CA 1.128 57.496 56.400 -0.053 0.000 0.801 129 E CB -0.270 29.418 29.700 -0.020 0.000 0.743 129 E HN 0.545 nan 8.360 nan 0.000 0.453 130 A N 0.623 123.332 122.820 -0.186 0.000 1.902 130 A HA -0.262 4.516 4.320 0.763 0.000 0.217 130 A C 2.074 179.543 177.584 -0.191 0.000 1.181 130 A CA 1.749 53.653 52.037 -0.221 0.000 0.623 130 A CB -0.561 18.351 19.000 -0.147 0.000 0.818 130 A HN 0.339 nan 8.150 nan 0.000 0.443 131 Q N -0.604 119.123 119.800 -0.121 0.000 2.050 131 Q HA -0.085 4.713 4.340 0.763 0.000 0.202 131 Q C 2.431 178.381 176.000 -0.083 0.000 0.980 131 Q CA 1.551 57.304 55.803 -0.084 0.000 0.840 131 Q CB -0.428 28.282 28.738 -0.048 0.000 0.898 131 Q HN 0.677 nan 8.270 nan 0.000 0.424 132 A N 1.258 124.034 122.820 -0.075 0.000 1.940 132 A HA -0.246 4.533 4.320 0.763 0.000 0.219 132 A C 1.996 179.540 177.584 -0.067 0.000 1.176 132 A CA 1.688 53.721 52.037 -0.006 0.000 0.631 132 A CB -0.421 18.659 19.000 0.134 0.000 0.814 132 A HN 0.215 nan 8.150 nan 0.000 0.446 133 K N -0.228 119.942 120.400 -0.383 0.000 2.057 133 K HA -0.120 4.658 4.320 0.763 0.000 0.206 133 K C 2.025 178.497 176.600 -0.213 0.000 1.050 133 K CA 1.508 57.461 56.287 -0.557 0.000 0.935 133 K CB -0.158 31.752 32.500 -0.984 0.000 0.715 133 K HN 0.429 nan 8.250 nan 0.000 0.439 134 K N 0.645 120.940 120.400 -0.174 0.000 2.103 134 K HA -0.160 4.618 4.320 0.763 0.000 0.207 134 K C 1.615 178.186 176.600 -0.048 0.000 1.048 134 K CA 1.756 57.985 56.287 -0.097 0.000 0.930 134 K CB 0.023 32.473 32.500 -0.084 0.000 0.716 134 K HN 0.276 nan 8.250 nan 0.000 0.444 135 E N 0.774 120.955 120.200 -0.032 0.000 2.511 135 E HA -0.036 4.772 4.350 0.763 0.000 0.196 135 E C -0.461 176.154 176.600 0.025 0.000 1.066 135 E CA 0.072 56.472 56.400 -0.000 0.000 0.871 135 E CB 0.201 29.904 29.700 0.005 0.000 0.863 135 E HN 0.090 nan 8.360 nan 0.000 0.520 136 K N 0.579 121.004 120.400 0.042 0.000 3.148 136 K HA -0.209 4.569 4.320 0.763 0.000 0.267 136 K C -0.546 176.113 176.600 0.098 0.000 0.996 136 K CA 0.604 56.948 56.287 0.094 0.000 0.737 136 K CB -1.858 30.678 32.500 0.060 0.000 1.308 136 K HN 0.312 nan 8.250 nan 0.000 0.470 137 L N 1.089 122.386 121.223 0.123 0.000 2.292 137 L HA 0.092 4.890 4.340 0.763 0.000 0.284 137 L C 1.462 178.271 176.870 -0.101 0.000 1.065 137 L CA 0.151 55.011 54.840 0.033 0.000 0.806 137 L CB 0.702 42.784 42.059 0.038 0.000 1.175 137 L HN 0.446 nan 8.230 nan 0.000 0.431 138 N N 1.825 120.390 118.700 -0.226 0.000 1.758 138 N HA -0.388 4.810 4.740 0.763 0.000 0.152 138 N C 1.166 176.015 175.510 -1.100 0.000 0.558 138 N CA 2.113 54.748 53.050 -0.691 0.000 1.229 138 N CB -0.789 37.298 38.487 -0.667 0.000 1.337 138 N HN 0.565 nan 8.380 nan 0.000 0.432 139 I N -0.742 119.091 120.570 -1.228 0.000 2.335 139 I HA -0.228 4.400 4.170 0.763 0.000 0.251 139 I C 1.206 176.861 176.117 -0.769 0.000 1.129 139 I CA 1.622 62.279 61.300 -1.072 0.000 1.402 139 I CB -0.311 36.978 38.000 -1.184 0.000 1.069 139 I HN 0.414 nan 8.210 nan 0.000 0.424 140 W N 0.736 121.910 121.300 -0.209 0.000 3.353 140 W HA 0.114 5.229 4.660 0.758 0.000 0.304 140 W C 1.637 178.109 176.519 -0.078 0.000 1.273 140 W CA -0.433 56.844 57.345 -0.114 0.000 1.773 140 W CB -0.207 29.191 29.460 -0.103 0.000 1.095 140 W HN 0.019 nan 8.180 nan 0.000 0.676 141 S N 0.000 115.721 115.700 0.034 0.000 2.498 141 S HA 0.000 4.928 4.470 0.763 0.000 0.327 141 S CA 0.000 58.236 58.200 0.060 0.000 1.107 141 S CB 0.000 63.230 63.200 0.050 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517