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 3bxk_1_A DATA FIRST_RESID 4 DATA SEQUENCE LTEEQIAEFK EAFSLFDKDG DGTITTKELG TVMRSLGQNP TEAELQDMIN DATA SEQUENCE EVDADGNGTI DFPEFLTMMA RKXXXXXSEE EIREAFRVFD KDGNGYISAA DATA SEQUENCE ELRHVMTNLG EKLTDEEVDE MIREADIDGD GQVNYEEFVQ MM 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.881 176.870 0.018 0.000 1.165 4 L CA 0.000 54.865 54.840 0.042 0.000 0.813 4 L CB 0.000 42.097 42.059 0.063 0.000 0.961 5 T N 0.612 115.161 114.554 -0.007 0.000 2.925 5 T HA 0.275 4.624 4.350 -0.001 0.000 0.285 5 T C 0.944 175.622 174.700 -0.037 0.000 1.021 5 T CA -0.234 61.853 62.100 -0.022 0.000 1.042 5 T CB 1.785 70.636 68.868 -0.029 0.000 1.037 5 T HN 0.752 nan 8.240 nan 0.000 0.481 6 E N 0.964 121.149 120.200 -0.025 0.000 2.171 6 E HA -0.184 4.165 4.350 -0.001 0.000 0.197 6 E C 1.729 178.297 176.600 -0.053 0.000 0.997 6 E CA 1.361 57.746 56.400 -0.025 0.000 0.810 6 E CB 0.149 29.840 29.700 -0.016 0.000 0.738 6 E HN 0.734 nan 8.360 nan 0.000 0.467 7 E N 0.348 120.506 120.200 -0.069 0.000 2.072 7 E HA -0.207 4.142 4.350 -0.001 0.000 0.190 7 E C 2.007 178.501 176.600 -0.177 0.000 0.982 7 E CA 0.795 57.140 56.400 -0.092 0.000 0.803 7 E CB 0.134 29.792 29.700 -0.071 0.000 0.755 7 E HN 0.288 nan 8.360 nan 0.000 0.453 8 Q N 0.230 119.886 119.800 -0.240 0.000 2.020 8 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 8 Q C 2.317 177.870 176.000 -0.745 0.000 0.982 8 Q CA 1.559 57.035 55.803 -0.545 0.000 0.838 8 Q CB -0.133 28.353 28.738 -0.419 0.000 0.899 8 Q HN 0.291 nan 8.270 nan 0.000 0.423 9 I N 0.783 121.181 120.570 -0.287 0.000 2.194 9 I HA -0.355 3.814 4.170 -0.001 0.000 0.246 9 I C 2.301 178.431 176.117 0.022 0.000 1.093 9 I CA 1.468 62.764 61.300 -0.006 0.000 1.355 9 I CB -0.392 37.668 38.000 0.101 0.000 1.046 9 I HN 0.196 nan 8.210 nan 0.000 0.413 10 A N -0.156 122.623 122.820 -0.068 0.000 1.873 10 A HA -0.225 4.095 4.320 -0.001 0.000 0.215 10 A C 2.248 179.821 177.584 -0.018 0.000 1.186 10 A CA 1.754 53.766 52.037 -0.043 0.000 0.616 10 A CB -0.633 18.336 19.000 -0.051 0.000 0.823 10 A HN 0.465 nan 8.150 nan 0.000 0.442 11 E N -0.649 119.498 120.200 -0.088 0.000 2.058 11 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 11 E C 1.771 178.516 176.600 0.241 0.000 0.997 11 E CA 1.478 57.878 56.400 0.001 0.000 0.801 11 E CB -0.391 29.251 29.700 -0.098 0.000 0.746 11 E HN 0.786 nan 8.360 nan 0.000 0.450 12 F N 1.075 121.186 119.950 0.268 0.000 2.171 12 F HA -0.210 4.316 4.527 -0.001 0.000 0.300 12 F C 2.530 178.680 175.800 0.584 0.000 1.090 12 F CA 0.573 58.847 58.000 0.456 0.000 1.293 12 F CB -0.122 39.146 39.000 0.447 0.000 1.013 12 F HN -0.035 nan 8.300 nan 0.000 0.486 13 K N 1.248 121.953 120.400 0.508 0.000 2.032 13 K HA -0.238 4.081 4.320 -0.001 0.000 0.209 13 K C 1.822 178.492 176.600 0.116 0.000 1.048 13 K CA 1.776 58.074 56.287 0.018 0.000 0.927 13 K CB -0.424 31.874 32.500 -0.337 0.000 0.712 13 K HN 0.224 nan 8.250 nan 0.000 0.441 14 E N -0.771 119.510 120.200 0.136 0.000 2.153 14 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 14 E C 1.716 178.434 176.600 0.197 0.000 0.988 14 E CA 0.947 57.423 56.400 0.126 0.000 0.811 14 E CB -0.154 29.599 29.700 0.088 0.000 0.746 14 E HN 0.457 nan 8.360 nan 0.000 0.466 15 A N 0.700 123.717 122.820 0.329 0.000 1.873 15 A HA -0.183 4.136 4.320 -0.001 0.000 0.215 15 A C 1.982 179.789 177.584 0.372 0.000 1.186 15 A CA 1.244 53.526 52.037 0.407 0.000 0.616 15 A CB -0.963 18.403 19.000 0.611 0.000 0.823 15 A HN 0.502 nan 8.150 nan 0.000 0.442 16 F N 1.781 121.790 119.950 0.100 0.000 2.120 16 F HA -0.255 4.271 4.527 -0.002 0.000 0.300 16 F C 2.504 178.248 175.800 -0.094 0.000 1.095 16 F CA 2.055 59.818 58.000 -0.394 0.000 1.249 16 F CB -0.273 38.511 39.000 -0.360 0.000 0.995 16 F HN 0.223 nan 8.300 nan 0.000 0.480 17 S N 0.986 116.769 115.700 0.139 0.000 2.374 17 S HA -0.240 4.229 4.470 -0.001 0.000 0.227 17 S C 1.997 176.574 174.600 -0.039 0.000 1.037 17 S CA 1.725 59.957 58.200 0.053 0.000 1.024 17 S CB -0.729 62.514 63.200 0.072 0.000 0.861 17 S HN 0.428 nan 8.310 nan 0.000 0.456 18 L N -0.385 120.827 121.223 -0.018 0.000 2.275 18 L HA -0.040 4.299 4.340 -0.001 0.000 0.215 18 L C 1.925 178.681 176.870 -0.190 0.000 1.119 18 L CA 1.028 55.812 54.840 -0.093 0.000 0.790 18 L CB -0.352 41.649 42.059 -0.097 0.000 0.919 18 L HN 0.250 nan 8.230 nan 0.000 0.443 19 F N -0.596 119.215 119.950 -0.231 0.000 2.270 19 F HA -0.080 4.447 4.527 -0.001 0.000 0.295 19 F C 1.323 176.933 175.800 -0.317 0.000 1.087 19 F CA 0.439 58.275 58.000 -0.274 0.000 1.365 19 F CB 0.012 38.770 39.000 -0.402 0.000 1.056 19 F HN -0.013 nan 8.300 nan 0.000 0.506 20 D N 0.588 120.846 120.400 -0.236 0.000 2.517 20 D HA 0.052 4.691 4.640 -0.001 0.000 0.220 20 D C 1.124 177.369 176.300 -0.091 0.000 1.158 20 D CA 0.121 53.986 54.000 -0.226 0.000 0.992 20 D CB 0.244 40.831 40.800 -0.355 0.000 1.058 20 D HN -0.144 nan 8.370 nan 0.000 0.516 21 K N 1.895 122.257 120.400 -0.064 0.000 2.002 21 K HA -0.136 4.183 4.320 -0.001 0.000 0.209 21 K C 1.256 177.841 176.600 -0.024 0.000 1.048 21 K CA 1.373 57.634 56.287 -0.043 0.000 0.930 21 K CB -0.352 32.124 32.500 -0.039 0.000 0.714 21 K HN 0.549 nan 8.250 nan 0.000 0.438 22 D N -0.583 119.808 120.400 -0.015 0.000 2.371 22 D HA -0.020 4.619 4.640 -0.001 0.000 0.221 22 D C 1.053 177.357 176.300 0.007 0.000 0.986 22 D CA 0.913 54.911 54.000 -0.003 0.000 0.899 22 D CB -0.389 40.412 40.800 0.002 0.000 0.902 22 D HN 0.303 nan 8.370 nan 0.000 0.530 23 G N 1.546 110.353 108.800 0.012 0.000 2.179 23 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.257 23 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.257 23 G C 0.672 175.603 174.900 0.050 0.000 1.010 23 G CA 0.715 45.834 45.100 0.033 0.000 0.736 23 G HN 0.580 nan 8.290 nan 0.000 0.513 24 D N -0.464 119.967 120.400 0.052 0.000 2.317 24 D HA 0.286 4.926 4.640 -0.001 0.000 0.211 24 D C 1.805 178.160 176.300 0.092 0.000 0.966 24 D CA 0.996 55.031 54.000 0.057 0.000 0.876 24 D CB -0.628 40.199 40.800 0.044 0.000 0.927 24 D HN 1.622 nan 8.370 nan 0.000 0.519 25 G N -0.178 108.717 108.800 0.158 0.000 2.134 25 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.209 25 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.209 25 G C 0.149 175.246 174.900 0.329 0.000 0.993 25 G CA 0.243 45.495 45.100 0.253 0.000 0.669 25 G HN 0.795 nan 8.290 nan 0.000 0.519 26 T N -1.256 113.446 114.554 0.247 0.000 2.933 26 T HA 0.696 5.045 4.350 -0.001 0.000 0.305 26 T C -0.302 174.432 174.700 0.058 0.000 1.092 26 T CA -0.802 61.422 62.100 0.206 0.000 1.008 26 T CB 2.424 71.362 68.868 0.115 0.000 1.102 26 T HN 0.502 nan 8.240 nan 0.000 0.469 27 I N 3.672 124.246 120.570 0.006 0.000 2.301 27 I HA 0.319 4.489 4.170 -0.001 0.000 0.292 27 I C 1.251 177.364 176.117 -0.007 0.000 1.046 27 I CA -0.515 60.735 61.300 -0.084 0.000 1.282 27 I CB 1.098 38.979 38.000 -0.199 0.000 1.409 27 I HN 0.887 nan 8.210 nan 0.000 0.484 28 T N 0.190 114.744 114.554 0.000 0.000 2.847 28 T HA 0.126 4.475 4.350 -0.001 0.000 0.279 28 T C 1.417 176.128 174.700 0.017 0.000 0.984 28 T CA -0.095 62.013 62.100 0.013 0.000 0.988 28 T CB 1.358 70.234 68.868 0.013 0.000 1.040 28 T HN 0.715 nan 8.240 nan 0.000 0.528 29 T N -1.811 112.754 114.554 0.019 0.000 2.962 29 T HA -0.091 4.258 4.350 -0.001 0.000 0.270 29 T C 1.781 176.495 174.700 0.023 0.000 1.088 29 T CA 1.011 63.125 62.100 0.023 0.000 1.127 29 T CB -0.423 68.457 68.868 0.019 0.000 0.883 29 T HN 0.606 nan 8.240 nan 0.000 0.493 30 K N 1.515 121.925 120.400 0.017 0.000 2.057 30 K HA -0.058 4.261 4.320 -0.001 0.000 0.207 30 K C 2.181 178.790 176.600 0.014 0.000 1.049 30 K CA 1.719 58.014 56.287 0.013 0.000 0.931 30 K CB -0.305 32.199 32.500 0.008 0.000 0.714 30 K HN 0.629 nan 8.250 nan 0.000 0.440 31 E N -0.131 120.080 120.200 0.019 0.000 2.170 31 E HA -0.028 4.321 4.350 -0.001 0.000 0.191 31 E C 1.959 178.596 176.600 0.062 0.000 0.981 31 E CA 0.441 56.854 56.400 0.022 0.000 0.830 31 E CB -0.069 29.637 29.700 0.010 0.000 0.775 31 E HN 0.188 nan 8.360 nan 0.000 0.470 32 L N 0.776 122.053 121.223 0.090 0.000 2.079 32 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 32 L C 2.318 179.240 176.870 0.088 0.000 1.081 32 L CA 1.488 56.412 54.840 0.140 0.000 0.752 32 L CB -0.492 41.630 42.059 0.105 0.000 0.896 32 L HN 0.259 nan 8.230 nan 0.000 0.433 33 G N -1.637 107.192 108.800 0.048 0.000 2.422 33 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.218 33 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.218 33 G C 1.464 176.371 174.900 0.011 0.000 1.140 33 G CA 1.066 46.182 45.100 0.027 0.000 0.775 33 G HN 0.312 nan 8.290 nan 0.000 0.545 34 T N 0.846 115.402 114.554 0.004 0.000 2.737 34 T HA -0.095 4.254 4.350 -0.001 0.000 0.265 34 T C 2.586 177.264 174.700 -0.037 0.000 1.038 34 T CA 1.223 63.311 62.100 -0.019 0.000 1.144 34 T CB -0.231 68.621 68.868 -0.027 0.000 0.866 34 T HN 0.064 nan 8.240 nan 0.000 0.434 35 V N 1.896 121.788 119.914 -0.037 0.000 2.261 35 V HA -0.180 3.939 4.120 -0.001 0.000 0.246 35 V C 2.631 178.698 176.094 -0.045 0.000 1.047 35 V CA 1.425 63.675 62.300 -0.084 0.000 1.015 35 V CB -0.585 31.153 31.823 -0.142 0.000 0.642 35 V HN 0.406 nan 8.190 nan 0.000 0.446 36 M N -0.489 119.116 119.600 0.008 0.000 2.202 36 M HA -0.164 4.315 4.480 -0.001 0.000 0.262 36 M C 2.236 178.529 176.300 -0.011 0.000 1.063 36 M CA 1.646 56.954 55.300 0.012 0.000 1.097 36 M CB -1.363 31.258 32.600 0.035 0.000 1.382 36 M HN 0.301 nan 8.290 nan 0.000 0.413 37 R N -0.182 120.308 120.500 -0.016 0.000 2.090 37 R HA -0.046 4.293 4.340 -0.001 0.000 0.228 37 R C 2.218 178.497 176.300 -0.036 0.000 1.110 37 R CA 1.635 57.723 56.100 -0.021 0.000 0.973 37 R CB -0.294 29.996 30.300 -0.017 0.000 0.869 37 R HN 0.499 nan 8.270 nan 0.000 0.440 38 S N 0.276 115.943 115.700 -0.055 0.000 2.607 38 S HA 0.046 4.515 4.470 -0.001 0.000 0.224 38 S C 1.525 176.068 174.600 -0.094 0.000 0.969 38 S CA 0.453 58.606 58.200 -0.078 0.000 0.927 38 S CB -0.019 63.126 63.200 -0.091 0.000 0.772 38 S HN 0.217 nan 8.310 nan 0.000 0.533 39 L N 1.026 122.200 121.223 -0.082 0.000 2.653 39 L HA 0.379 4.718 4.340 -0.001 0.000 0.231 39 L C 1.673 178.501 176.870 -0.070 0.000 1.153 39 L CA 0.225 55.005 54.840 -0.101 0.000 0.933 39 L CB -0.470 41.536 42.059 -0.088 0.000 1.175 39 L HN 0.547 nan 8.230 nan 0.000 0.473 40 G N -0.499 108.280 108.800 -0.035 0.000 2.162 40 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.260 40 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.260 40 G C 0.335 175.227 174.900 -0.012 0.000 0.976 40 G CA -0.026 45.069 45.100 -0.009 0.000 0.655 40 G HN 0.378 nan 8.290 nan 0.000 0.533 41 Q N -0.509 119.283 119.800 -0.013 0.000 2.199 41 Q HA 0.550 4.890 4.340 -0.001 0.000 0.232 41 Q C -0.240 175.759 176.000 -0.001 0.000 0.969 41 Q CA -0.641 55.159 55.803 -0.004 0.000 0.925 41 Q CB 1.094 29.834 28.738 0.004 0.000 1.198 41 Q HN 0.208 nan 8.270 nan 0.000 0.494 42 N N 1.263 119.965 118.700 0.003 0.000 2.726 42 N HA 0.234 4.973 4.740 -0.001 0.000 0.253 42 N C -2.634 172.880 175.510 0.007 0.000 1.530 42 N CA -1.133 51.919 53.050 0.003 0.000 0.772 42 N CB 0.643 39.131 38.487 0.001 0.000 1.220 42 N HN 0.287 nan 8.380 nan 0.000 0.508 43 P HA 0.230 nan 4.420 nan 0.000 0.274 43 P C 0.016 177.323 177.300 0.011 0.000 1.231 43 P CA -0.158 62.950 63.100 0.013 0.000 0.790 43 P CB 0.708 32.421 31.700 0.020 0.000 0.951 44 T N -1.946 112.614 114.554 0.010 0.000 2.849 44 T HA 0.116 4.465 4.350 -0.001 0.000 0.284 44 T C 1.142 175.848 174.700 0.011 0.000 1.004 44 T CA -0.371 61.735 62.100 0.009 0.000 1.021 44 T CB 0.926 69.798 68.868 0.007 0.000 1.013 44 T HN 0.337 nan 8.240 nan 0.000 0.527 45 E N 0.554 120.760 120.200 0.009 0.000 2.265 45 E HA -0.018 4.332 4.350 -0.001 0.000 0.196 45 E C 1.984 178.590 176.600 0.011 0.000 0.996 45 E CA 1.336 57.743 56.400 0.010 0.000 0.832 45 E CB -0.679 29.026 29.700 0.008 0.000 0.756 45 E HN 0.787 nan 8.360 nan 0.000 0.491 46 A N -0.187 122.639 122.820 0.009 0.000 2.044 46 A HA 0.042 4.361 4.320 -0.001 0.000 0.213 46 A C 1.820 179.410 177.584 0.010 0.000 1.169 46 A CA 0.580 52.623 52.037 0.009 0.000 0.724 46 A CB -0.098 18.906 19.000 0.007 0.000 0.840 46 A HN 0.202 nan 8.150 nan 0.000 0.463 47 E N 0.113 120.320 120.200 0.011 0.000 2.072 47 E HA -0.082 4.267 4.350 -0.001 0.000 0.191 47 E C 1.707 178.318 176.600 0.018 0.000 0.985 47 E CA 0.910 57.318 56.400 0.014 0.000 0.801 47 E CB -0.220 29.489 29.700 0.014 0.000 0.750 47 E HN 0.565 nan 8.360 nan 0.000 0.452 48 L N 0.645 121.880 121.223 0.019 0.000 2.201 48 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 48 L C 2.533 179.415 176.870 0.020 0.000 1.105 48 L CA 1.037 55.892 54.840 0.024 0.000 0.775 48 L CB -0.096 41.978 42.059 0.025 0.000 0.913 48 L HN 0.148 nan 8.230 nan 0.000 0.440 49 Q N -0.434 119.376 119.800 0.016 0.000 2.187 49 Q HA -0.175 4.164 4.340 -0.001 0.000 0.199 49 Q C 1.629 177.636 176.000 0.011 0.000 0.957 49 Q CA 1.151 56.962 55.803 0.013 0.000 0.857 49 Q CB 0.251 28.996 28.738 0.011 0.000 0.929 49 Q HN 0.349 nan 8.270 nan 0.000 0.453 50 D N -0.270 120.136 120.400 0.011 0.000 2.144 50 D HA -0.151 4.489 4.640 -0.001 0.000 0.199 50 D C 1.550 177.855 176.300 0.008 0.000 0.984 50 D CA 1.221 55.225 54.000 0.008 0.000 0.834 50 D CB 0.059 40.864 40.800 0.009 0.000 0.955 50 D HN 0.288 nan 8.370 nan 0.000 0.465 51 M N -0.433 119.175 119.600 0.013 0.000 2.229 51 M HA -0.032 4.447 4.480 -0.001 0.000 0.264 51 M C 1.965 178.268 176.300 0.005 0.000 1.063 51 M CA 0.814 56.122 55.300 0.012 0.000 1.114 51 M CB 0.064 32.679 32.600 0.026 0.000 1.387 51 M HN 0.042 nan 8.290 nan 0.000 0.420 52 I N 0.106 120.681 120.570 0.008 0.000 2.406 52 I HA -0.237 3.933 4.170 -0.001 0.000 0.249 52 I C 1.855 177.975 176.117 0.004 0.000 1.122 52 I CA 0.776 62.080 61.300 0.007 0.000 1.431 52 I CB -0.558 37.450 38.000 0.013 0.000 1.087 52 I HN 0.329 nan 8.210 nan 0.000 0.424 53 N N 0.906 119.608 118.700 0.003 0.000 2.289 53 N HA -0.218 4.522 4.740 -0.001 0.000 0.184 53 N C 1.679 177.185 175.510 -0.007 0.000 1.016 53 N CA 1.097 54.147 53.050 -0.000 0.000 0.872 53 N CB -0.174 38.314 38.487 0.001 0.000 0.973 53 N HN 0.441 nan 8.380 nan 0.000 0.433 54 E N 0.093 120.287 120.200 -0.010 0.000 2.153 54 E HA -0.082 4.268 4.350 -0.001 0.000 0.194 54 E C 1.303 177.884 176.600 -0.031 0.000 0.988 54 E CA 0.700 57.088 56.400 -0.020 0.000 0.811 54 E CB 0.360 30.048 29.700 -0.020 0.000 0.746 54 E HN 0.080 nan 8.360 nan 0.000 0.466 55 V N 0.418 120.316 119.914 -0.027 0.000 3.431 55 V HA -0.015 4.104 4.120 -0.001 0.000 0.253 55 V C 0.483 176.569 176.094 -0.015 0.000 1.184 55 V CA 0.128 62.409 62.300 -0.032 0.000 1.104 55 V CB 0.292 32.102 31.823 -0.022 0.000 0.799 55 V HN 0.123 nan 8.190 nan 0.000 0.462 56 D N 0.523 120.920 120.400 -0.004 0.000 2.417 56 D HA 0.329 4.968 4.640 -0.001 0.000 0.250 56 D C 0.709 177.006 176.300 -0.004 0.000 1.166 56 D CA 0.799 54.801 54.000 0.003 0.000 0.881 56 D CB 1.930 42.734 40.800 0.008 0.000 1.164 56 D HN 0.217 nan 8.370 nan 0.000 0.467 57 A N 3.830 126.649 122.820 -0.003 0.000 1.984 57 A HA 0.007 4.326 4.320 -0.001 0.000 0.203 57 A C 1.607 179.189 177.584 -0.003 0.000 1.292 57 A CA 0.139 52.171 52.037 -0.008 0.000 0.782 57 A CB 0.166 19.157 19.000 -0.015 0.000 0.924 57 A HN 0.476 nan 8.150 nan 0.000 0.475 58 D N -0.080 120.321 120.400 0.003 0.000 2.117 58 D HA 0.100 4.739 4.640 -0.001 0.000 0.198 58 D C 1.515 177.818 176.300 0.005 0.000 0.982 58 D CA 1.878 55.881 54.000 0.005 0.000 0.828 58 D CB -0.295 40.511 40.800 0.011 0.000 0.967 58 D HN 0.727 nan 8.370 nan 0.000 0.464 59 G N 1.311 110.115 108.800 0.007 0.000 2.131 59 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.223 59 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.223 59 G C 0.527 175.433 174.900 0.010 0.000 0.990 59 G CA 0.451 45.555 45.100 0.007 0.000 0.671 59 G HN 0.429 nan 8.290 nan 0.000 0.521 60 N N 0.736 119.444 118.700 0.014 0.000 2.314 60 N HA 0.345 5.084 4.740 -0.001 0.000 0.200 60 N C 1.685 177.206 175.510 0.019 0.000 1.135 60 N CA 0.802 53.862 53.050 0.016 0.000 0.835 60 N CB -0.139 38.359 38.487 0.019 0.000 0.989 60 N HN 1.594 nan 8.380 nan 0.000 0.478 61 G N -0.173 108.638 108.800 0.018 0.000 2.212 61 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.266 61 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.266 61 G C 0.122 175.036 174.900 0.024 0.000 0.978 61 G CA 0.934 46.045 45.100 0.019 0.000 0.632 61 G HN 0.870 nan 8.290 nan 0.000 0.537 62 T N -1.507 113.066 114.554 0.032 0.000 2.907 62 T HA 0.743 5.092 4.350 -0.001 0.000 0.292 62 T C -0.197 174.541 174.700 0.063 0.000 1.043 62 T CA -0.909 61.218 62.100 0.045 0.000 1.003 62 T CB 2.474 71.373 68.868 0.052 0.000 1.084 62 T HN 0.525 nan 8.240 nan 0.000 0.483 63 I N 3.161 123.781 120.570 0.083 0.000 2.315 63 I HA 0.356 4.525 4.170 -0.001 0.000 0.291 63 I C -0.042 176.227 176.117 0.253 0.000 1.006 63 I CA -0.609 60.775 61.300 0.141 0.000 1.265 63 I CB 0.855 38.941 38.000 0.143 0.000 1.387 63 I HN 0.800 nan 8.210 nan 0.000 0.475 64 D N 4.680 125.207 120.400 0.212 0.000 2.440 64 D HA 0.131 4.770 4.640 -0.001 0.000 0.258 64 D C 0.811 177.142 176.300 0.051 0.000 1.092 64 D CA -0.634 53.487 54.000 0.202 0.000 1.016 64 D CB 0.715 41.570 40.800 0.091 0.000 1.141 64 D HN 0.437 nan 8.370 nan 0.000 0.552 65 F N 0.499 120.129 119.950 -0.533 0.000 2.095 65 F HA -0.036 4.490 4.527 -0.000 0.000 0.298 65 F C -0.934 174.764 175.800 -0.171 0.000 1.104 65 F CA 1.264 58.831 58.000 -0.722 0.000 1.232 65 F CB -0.982 37.475 39.000 -0.905 0.000 0.987 65 F HN 0.277 nan 8.300 nan 0.000 0.475 66 P HA -0.188 nan 4.420 nan 0.000 0.217 66 P C 0.970 178.121 177.300 -0.248 0.000 1.148 66 P CA 1.938 64.841 63.100 -0.328 0.000 0.828 66 P CB -0.123 31.506 31.700 -0.117 0.000 0.783 67 E N -1.916 118.207 120.200 -0.130 0.000 2.112 67 E HA -0.120 4.229 4.350 -0.001 0.000 0.190 67 E C 1.729 178.298 176.600 -0.051 0.000 0.979 67 E CA 0.520 56.883 56.400 -0.062 0.000 0.814 67 E CB -0.565 29.140 29.700 0.008 0.000 0.762 67 E HN 0.177 nan 8.360 nan 0.000 0.460 68 F N 1.109 120.950 119.950 -0.183 0.000 2.171 68 F HA -0.160 4.366 4.527 -0.001 0.000 0.300 68 F C 2.001 177.636 175.800 -0.275 0.000 1.090 68 F CA 0.857 58.770 58.000 -0.143 0.000 1.293 68 F CB 0.015 39.081 39.000 0.109 0.000 1.013 68 F HN 0.006 nan 8.300 nan 0.000 0.486 69 L N -0.313 120.702 121.223 -0.346 0.000 2.109 69 L HA -0.119 4.220 4.340 -0.001 0.000 0.207 69 L C 2.268 178.979 176.870 -0.265 0.000 1.086 69 L CA 2.093 56.711 54.840 -0.371 0.000 0.760 69 L CB -1.136 40.592 42.059 -0.552 0.000 0.910 69 L HN 0.091 nan 8.230 nan 0.000 0.437 70 T N -0.589 113.828 114.554 -0.228 0.000 2.708 70 T HA -0.214 4.136 4.350 -0.001 0.000 0.266 70 T C 1.925 176.514 174.700 -0.186 0.000 1.037 70 T CA 1.778 63.781 62.100 -0.161 0.000 1.146 70 T CB -0.209 68.585 68.868 -0.122 0.000 0.865 70 T HN 0.226 nan 8.240 nan 0.000 0.435 71 M N 0.294 119.749 119.600 -0.242 0.000 2.077 71 M HA 0.036 4.515 4.480 -0.001 0.000 0.261 71 M C 2.326 178.411 176.300 -0.357 0.000 1.070 71 M CA 1.502 56.641 55.300 -0.269 0.000 1.125 71 M CB -0.637 31.787 32.600 -0.293 0.000 1.339 71 M HN 0.221 nan 8.290 nan 0.000 0.409 72 M N 0.167 119.433 119.600 -0.557 0.000 2.267 72 M HA -0.129 4.350 4.480 -0.001 0.000 0.263 72 M C 1.933 177.913 176.300 -0.532 0.000 1.063 72 M CA 1.897 56.753 55.300 -0.741 0.000 1.090 72 M CB -0.703 31.153 32.600 -1.239 0.000 1.392 72 M HN 0.316 nan 8.290 nan 0.000 0.422 73 A N -1.277 121.360 122.820 -0.305 0.000 1.911 73 A HA -0.030 4.289 4.320 -0.001 0.000 0.212 73 A C 2.203 179.739 177.584 -0.080 0.000 1.189 73 A CA 1.102 53.081 52.037 -0.097 0.000 0.639 73 A CB -0.528 18.463 19.000 -0.015 0.000 0.839 73 A HN 0.458 nan 8.150 nan 0.000 0.449 74 R N 0.706 121.142 120.500 -0.106 0.000 2.115 74 R HA -0.150 4.189 4.340 -0.001 0.000 0.239 74 R C 0.533 176.792 176.300 -0.068 0.000 1.133 74 R CA 1.822 57.876 56.100 -0.077 0.000 0.935 74 R CB -0.295 29.954 30.300 -0.085 0.000 0.853 74 R HN 0.525 nan 8.270 nan 0.000 0.433 82 E N 1.516 121.757 120.200 0.068 0.000 2.110 82 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 82 E C 1.313 177.977 176.600 0.106 0.000 0.988 82 E CA 1.275 57.738 56.400 0.105 0.000 0.804 82 E CB -0.035 29.713 29.700 0.081 0.000 0.745 82 E HN 0.622 nan 8.360 nan 0.000 0.458 83 E N 0.072 120.312 120.200 0.067 0.000 2.110 83 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 83 E C 2.017 178.670 176.600 0.087 0.000 0.988 83 E CA 1.023 57.456 56.400 0.056 0.000 0.804 83 E CB 0.077 29.797 29.700 0.035 0.000 0.745 83 E HN 0.272 nan 8.360 nan 0.000 0.458 84 E N 0.341 120.600 120.200 0.098 0.000 2.158 84 E HA -0.098 4.251 4.350 -0.001 0.000 0.191 84 E C 2.213 178.928 176.600 0.193 0.000 0.982 84 E CA 0.606 57.077 56.400 0.119 0.000 0.823 84 E CB 0.027 29.779 29.700 0.087 0.000 0.766 84 E HN 0.382 nan 8.360 nan 0.000 0.468 85 I N 0.890 121.595 120.570 0.226 0.000 2.252 85 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 85 I C 2.599 179.003 176.117 0.477 0.000 1.102 85 I CA 0.881 62.400 61.300 0.365 0.000 1.385 85 I CB -0.307 37.884 38.000 0.319 0.000 1.064 85 I HN -0.032 nan 8.210 nan 0.000 0.414 86 R N 0.529 121.230 120.500 0.334 0.000 2.096 86 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 86 R C 2.268 178.692 176.300 0.208 0.000 1.127 86 R CA 1.073 57.292 56.100 0.199 0.000 0.968 86 R CB -0.296 29.983 30.300 -0.035 0.000 0.861 86 R HN 0.355 nan 8.270 nan 0.000 0.440 87 E N 0.642 120.950 120.200 0.181 0.000 2.110 87 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 87 E C 1.832 178.551 176.600 0.199 0.000 0.988 87 E CA 1.331 57.822 56.400 0.151 0.000 0.804 87 E CB 0.032 29.804 29.700 0.120 0.000 0.745 87 E HN 0.310 nan 8.360 nan 0.000 0.458 88 A N 0.230 123.232 122.820 0.304 0.000 1.929 88 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 88 A C 2.068 179.899 177.584 0.411 0.000 1.176 88 A CA 0.915 53.201 52.037 0.415 0.000 0.628 88 A CB -0.829 18.519 19.000 0.580 0.000 0.816 88 A HN 0.348 nan 8.150 nan 0.000 0.444 89 F N 0.752 120.718 119.950 0.027 0.000 2.126 89 F HA -0.202 4.325 4.527 -0.001 0.000 0.299 89 F C 2.437 178.163 175.800 -0.124 0.000 1.096 89 F CA 1.933 59.641 58.000 -0.488 0.000 1.255 89 F CB -0.090 38.663 39.000 -0.413 0.000 0.997 89 F HN 0.102 nan 8.300 nan 0.000 0.479 90 R N -0.344 120.203 120.500 0.077 0.000 2.152 90 R HA -0.123 4.217 4.340 -0.001 0.000 0.232 90 R C 2.098 178.374 176.300 -0.039 0.000 1.117 90 R CA 1.312 57.416 56.100 0.008 0.000 0.981 90 R CB -0.632 29.703 30.300 0.059 0.000 0.870 90 R HN 0.268 nan 8.270 nan 0.000 0.451 91 V N 0.412 120.321 119.914 -0.008 0.000 2.343 91 V HA -0.242 3.877 4.120 -0.001 0.000 0.247 91 V C 1.834 177.821 176.094 -0.179 0.000 1.051 91 V CA 1.816 64.060 62.300 -0.094 0.000 1.036 91 V CB -0.452 31.293 31.823 -0.131 0.000 0.654 91 V HN 0.158 nan 8.190 nan 0.000 0.451 92 F N -0.089 119.750 119.950 -0.185 0.000 2.149 92 F HA 0.020 4.546 4.527 -0.002 0.000 0.294 92 F C 1.435 177.069 175.800 -0.276 0.000 1.095 92 F CA 1.132 59.006 58.000 -0.210 0.000 1.276 92 F CB -0.182 38.648 39.000 -0.282 0.000 1.023 92 F HN 0.106 nan 8.300 nan 0.000 0.480 93 D N 0.904 121.158 120.400 -0.242 0.000 2.545 93 D HA 0.015 4.654 4.640 -0.001 0.000 0.227 93 D C 1.128 177.353 176.300 -0.124 0.000 1.150 93 D CA 0.193 54.039 54.000 -0.257 0.000 1.046 93 D CB 0.145 40.683 40.800 -0.437 0.000 1.098 93 D HN -0.061 nan 8.370 nan 0.000 0.502 94 K N 1.502 121.845 120.400 -0.095 0.000 2.057 94 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 94 K C 1.176 177.737 176.600 -0.065 0.000 1.050 94 K CA 0.913 57.146 56.287 -0.091 0.000 0.935 94 K CB -0.137 32.281 32.500 -0.137 0.000 0.715 94 K HN 0.495 nan 8.250 nan 0.000 0.439 95 D N -0.184 120.187 120.400 -0.048 0.000 2.363 95 D HA -0.004 4.636 4.640 -0.001 0.000 0.226 95 D C 0.986 177.282 176.300 -0.007 0.000 1.020 95 D CA 0.720 54.705 54.000 -0.024 0.000 0.892 95 D CB -0.380 40.413 40.800 -0.012 0.000 0.900 95 D HN 0.242 nan 8.370 nan 0.000 0.531 96 G N 1.935 110.729 108.800 -0.010 0.000 2.203 96 G HA2 -0.399 3.561 3.960 -0.001 0.000 0.263 96 G HA3 -0.399 3.561 3.960 -0.001 0.000 0.263 96 G C 0.791 175.709 174.900 0.031 0.000 1.012 96 G CA 0.634 45.739 45.100 0.007 0.000 0.749 96 G HN 0.605 nan 8.290 nan 0.000 0.512 97 N N 0.064 118.796 118.700 0.053 0.000 2.398 97 N HA 0.312 5.051 4.740 -0.001 0.000 0.188 97 N C 1.653 177.218 175.510 0.092 0.000 1.122 97 N CA 0.993 54.097 53.050 0.090 0.000 0.866 97 N CB -0.227 38.336 38.487 0.127 0.000 0.970 97 N HN 1.592 nan 8.380 nan 0.000 0.462 98 G N -1.086 107.753 108.800 0.065 0.000 2.157 98 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.239 98 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.239 98 G C -0.679 174.112 174.900 -0.182 0.000 0.982 98 G CA 0.230 45.312 45.100 -0.029 0.000 0.650 98 G HN 0.434 nan 8.290 nan 0.000 0.527 99 Y N -0.659 119.759 120.300 0.197 0.000 2.457 99 Y HA 0.636 5.186 4.550 -0.001 0.000 0.343 99 Y C 0.501 176.415 175.900 0.023 0.000 0.994 99 Y CA -1.170 57.028 58.100 0.163 0.000 1.031 99 Y CB 1.554 40.073 38.460 0.098 0.000 1.246 99 Y HN 0.073 nan 8.280 nan 0.000 0.449 100 I N 3.496 124.143 120.570 0.129 0.000 2.301 100 I HA 0.213 4.382 4.170 -0.001 0.000 0.292 100 I C 0.275 176.444 176.117 0.087 0.000 1.046 100 I CA -0.299 61.002 61.300 0.001 0.000 1.282 100 I CB 0.594 38.520 38.000 -0.123 0.000 1.409 100 I HN 0.627 nan 8.210 nan 0.000 0.484 101 S N 4.872 120.616 115.700 0.073 0.000 2.645 101 S HA 0.449 4.918 4.470 -0.001 0.000 0.266 101 S C 1.296 175.934 174.600 0.062 0.000 1.258 101 S CA -0.176 58.061 58.200 0.062 0.000 0.990 101 S CB 1.708 64.933 63.200 0.043 0.000 0.967 101 S HN 0.671 nan 8.310 nan 0.000 0.556 102 A N 1.336 124.187 122.820 0.053 0.000 1.933 102 A HA 0.148 4.467 4.320 -0.001 0.000 0.218 102 A C 2.403 180.026 177.584 0.066 0.000 1.175 102 A CA 1.807 53.878 52.037 0.058 0.000 0.628 102 A CB -1.742 17.284 19.000 0.043 0.000 0.814 102 A HN 1.356 nan 8.150 nan 0.000 0.444 103 A N -0.067 122.786 122.820 0.054 0.000 1.883 103 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 103 A C 1.931 179.567 177.584 0.087 0.000 1.186 103 A CA 1.841 53.914 52.037 0.060 0.000 0.624 103 A CB -0.588 18.433 19.000 0.035 0.000 0.822 103 A HN 0.647 nan 8.150 nan 0.000 0.444 104 E N -0.952 119.292 120.200 0.073 0.000 2.072 104 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 104 E C 1.960 178.667 176.600 0.179 0.000 0.985 104 E CA 1.140 57.591 56.400 0.085 0.000 0.801 104 E CB -0.222 29.505 29.700 0.044 0.000 0.750 104 E HN 0.522 nan 8.360 nan 0.000 0.452 105 L N 1.403 122.741 121.223 0.192 0.000 2.056 105 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 105 L C 2.386 179.377 176.870 0.201 0.000 1.078 105 L CA 1.683 56.685 54.840 0.269 0.000 0.749 105 L CB -0.306 41.867 42.059 0.191 0.000 0.901 105 L HN -0.072 nan 8.230 nan 0.000 0.433 106 R N -1.428 119.155 120.500 0.139 0.000 2.080 106 R HA -0.264 4.075 4.340 -0.001 0.000 0.236 106 R C 2.554 178.906 176.300 0.088 0.000 1.137 106 R CA 1.789 57.948 56.100 0.098 0.000 0.943 106 R CB -0.864 29.482 30.300 0.077 0.000 0.846 106 R HN 0.623 nan 8.270 nan 0.000 0.431 107 H N 0.320 119.404 119.070 0.024 0.000 2.319 107 H HA -0.127 4.428 4.556 -0.001 0.000 0.297 107 H C 1.959 177.268 175.328 -0.031 0.000 1.097 107 H CA 2.338 58.383 56.048 -0.004 0.000 1.285 107 H CB -0.071 29.684 29.762 -0.011 0.000 1.368 107 H HN 0.174 nan 8.280 nan 0.000 0.495 108 V N 0.958 120.912 119.914 0.067 0.000 2.343 108 V HA -0.264 3.855 4.120 -0.001 0.000 0.247 108 V C 2.852 178.878 176.094 -0.113 0.000 1.051 108 V CA 1.899 64.147 62.300 -0.088 0.000 1.036 108 V CB -0.575 31.085 31.823 -0.271 0.000 0.654 108 V HN 0.299 nan 8.190 nan 0.000 0.451 109 M N 0.655 120.245 119.600 -0.016 0.000 2.175 109 M HA -0.135 4.345 4.480 -0.001 0.000 0.264 109 M C 2.362 178.634 176.300 -0.046 0.000 1.063 109 M CA 2.380 57.682 55.300 0.005 0.000 1.119 109 M CB -0.682 31.956 32.600 0.064 0.000 1.377 109 M HN 0.619 nan 8.290 nan 0.000 0.415 110 T N -2.760 111.747 114.554 -0.079 0.000 2.812 110 T HA -0.096 4.253 4.350 -0.001 0.000 0.264 110 T C 1.716 176.340 174.700 -0.127 0.000 1.042 110 T CA 1.800 63.845 62.100 -0.093 0.000 1.140 110 T CB -0.992 67.818 68.868 -0.096 0.000 0.870 110 T HN 0.498 nan 8.240 nan 0.000 0.445 111 N N 0.805 119.386 118.700 -0.197 0.000 2.192 111 N HA -0.011 4.728 4.740 -0.001 0.000 0.188 111 N C 1.671 177.104 175.510 -0.129 0.000 1.013 111 N CA 1.018 53.956 53.050 -0.188 0.000 0.863 111 N CB -0.326 38.011 38.487 -0.250 0.000 0.990 111 N HN 0.385 nan 8.380 nan 0.000 0.430 112 L N -0.969 120.186 121.223 -0.113 0.000 2.492 112 L HA 0.099 4.438 4.340 -0.001 0.000 0.223 112 L C 0.894 177.718 176.870 -0.076 0.000 1.132 112 L CA 0.244 55.027 54.840 -0.095 0.000 0.850 112 L CB 0.213 42.223 42.059 -0.081 0.000 0.966 112 L HN 0.278 nan 8.230 nan 0.000 0.454 113 G N 0.336 109.096 108.800 -0.067 0.000 2.338 113 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.115 113 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.115 113 G C -0.430 174.448 174.900 -0.037 0.000 1.053 113 G CA -0.621 44.447 45.100 -0.052 0.000 0.733 113 G HN 0.233 nan 8.290 nan 0.000 0.482 114 E N -0.589 119.590 120.200 -0.035 0.000 2.359 114 E HA 0.822 5.172 4.350 -0.001 0.000 0.266 114 E C -0.450 176.136 176.600 -0.023 0.000 0.920 114 E CA -0.789 55.599 56.400 -0.021 0.000 0.788 114 E CB 1.283 30.978 29.700 -0.008 0.000 1.279 114 E HN 0.070 nan 8.360 nan 0.000 0.438 115 K N 1.143 121.535 120.400 -0.014 0.000 2.545 115 K HA 0.470 4.789 4.320 -0.001 0.000 0.252 115 K C -1.476 175.123 176.600 -0.001 0.000 0.948 115 K CA -0.302 55.979 56.287 -0.010 0.000 0.827 115 K CB 0.954 33.447 32.500 -0.011 0.000 1.128 115 K HN 0.242 nan 8.250 nan 0.000 0.429 116 L N 1.705 122.931 121.223 0.005 0.000 2.325 116 L HA 0.534 4.873 4.340 -0.001 0.000 0.278 116 L C 0.256 177.133 176.870 0.012 0.000 1.023 116 L CA -0.552 54.295 54.840 0.011 0.000 0.811 116 L CB 1.668 43.739 42.059 0.020 0.000 1.249 116 L HN 0.577 nan 8.230 nan 0.000 0.431 117 T N -1.408 113.153 114.554 0.011 0.000 2.882 117 T HA 0.120 4.469 4.350 -0.001 0.000 0.287 117 T C 0.542 175.252 174.700 0.015 0.000 1.014 117 T CA -0.604 61.503 62.100 0.011 0.000 1.049 117 T CB 0.724 69.597 68.868 0.009 0.000 1.001 117 T HN 0.557 nan 8.240 nan 0.000 0.525 118 D N 0.976 121.385 120.400 0.015 0.000 2.203 118 D HA -0.133 4.506 4.640 -0.001 0.000 0.199 118 D C 1.755 178.065 176.300 0.017 0.000 0.997 118 D CA 1.329 55.340 54.000 0.018 0.000 0.863 118 D CB -0.179 40.630 40.800 0.015 0.000 0.928 118 D HN 0.655 nan 8.370 nan 0.000 0.458 119 E N 0.219 120.428 120.200 0.014 0.000 2.208 119 E HA -0.066 4.283 4.350 -0.001 0.000 0.193 119 E C 1.823 178.432 176.600 0.015 0.000 0.988 119 E CA 0.579 56.987 56.400 0.013 0.000 0.828 119 E CB -0.069 29.637 29.700 0.010 0.000 0.763 119 E HN 0.366 nan 8.360 nan 0.000 0.478 120 E N 0.005 120.215 120.200 0.016 0.000 2.072 120 E HA -0.116 4.234 4.350 -0.001 0.000 0.190 120 E C 1.888 178.502 176.600 0.024 0.000 0.982 120 E CA 0.845 57.256 56.400 0.018 0.000 0.803 120 E CB 0.169 29.879 29.700 0.017 0.000 0.755 120 E HN 0.033 nan 8.360 nan 0.000 0.453 121 V N 1.799 121.730 119.914 0.028 0.000 2.255 121 V HA -0.280 3.839 4.120 -0.001 0.000 0.247 121 V C 1.689 177.804 176.094 0.034 0.000 1.051 121 V CA 2.092 64.413 62.300 0.037 0.000 1.018 121 V CB -0.454 31.393 31.823 0.040 0.000 0.641 121 V HN 0.287 nan 8.190 nan 0.000 0.445 122 D N -0.473 119.943 120.400 0.027 0.000 2.144 122 D HA -0.178 4.461 4.640 -0.001 0.000 0.199 122 D C 2.128 178.441 176.300 0.021 0.000 0.984 122 D CA 1.495 55.509 54.000 0.023 0.000 0.834 122 D CB -0.162 40.649 40.800 0.018 0.000 0.955 122 D HN 0.610 nan 8.370 nan 0.000 0.465 123 E N 0.828 121.039 120.200 0.019 0.000 2.049 123 E HA -0.194 4.155 4.350 -0.001 0.000 0.198 123 E C 2.104 178.715 176.600 0.018 0.000 1.007 123 E CA 1.266 57.676 56.400 0.016 0.000 0.809 123 E CB -0.284 29.425 29.700 0.015 0.000 0.749 123 E HN 0.214 nan 8.360 nan 0.000 0.450 124 M N -0.177 119.436 119.600 0.023 0.000 2.086 124 M HA -0.148 4.331 4.480 -0.001 0.000 0.261 124 M C 2.121 178.436 176.300 0.024 0.000 1.067 124 M CA 1.192 56.506 55.300 0.024 0.000 1.116 124 M CB -0.310 32.310 32.600 0.034 0.000 1.348 124 M HN 0.211 nan 8.290 nan 0.000 0.407 125 I N 0.148 120.736 120.570 0.031 0.000 2.127 125 I HA -0.293 3.876 4.170 -0.001 0.000 0.241 125 I C 2.457 178.591 176.117 0.028 0.000 1.075 125 I CA 1.725 63.046 61.300 0.034 0.000 1.334 125 I CB -1.190 36.833 38.000 0.038 0.000 1.040 125 I HN 0.365 nan 8.210 nan 0.000 0.405 126 R N 0.374 120.887 120.500 0.022 0.000 2.133 126 R HA -0.251 4.088 4.340 -0.001 0.000 0.247 126 R C 2.167 178.476 176.300 0.014 0.000 1.151 126 R CA 1.797 57.907 56.100 0.017 0.000 0.971 126 R CB -0.355 29.953 30.300 0.014 0.000 0.866 126 R HN 0.475 nan 8.270 nan 0.000 0.447 127 E N -0.078 120.129 120.200 0.012 0.000 2.077 127 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 127 E C 1.762 178.364 176.600 0.004 0.000 0.989 127 E CA 1.245 57.648 56.400 0.006 0.000 0.800 127 E CB 0.037 29.739 29.700 0.003 0.000 0.746 127 E HN 0.388 nan 8.360 nan 0.000 0.452 128 A N 0.364 123.190 122.820 0.009 0.000 2.021 128 A HA -0.043 4.276 4.320 -0.001 0.000 0.216 128 A C 0.812 178.413 177.584 0.028 0.000 1.163 128 A CA 0.351 52.395 52.037 0.011 0.000 0.676 128 A CB 0.102 19.112 19.000 0.017 0.000 0.818 128 A HN 0.150 nan 8.150 nan 0.000 0.453 129 D N 0.169 120.589 120.400 0.033 0.000 2.359 129 D HA 0.303 4.942 4.640 -0.001 0.000 0.250 129 D C 0.886 177.206 176.300 0.032 0.000 1.264 129 D CA 0.007 54.032 54.000 0.042 0.000 0.911 129 D CB 0.112 40.934 40.800 0.038 0.000 1.056 129 D HN 0.345 nan 8.370 nan 0.000 0.499 130 I N 1.940 122.532 120.570 0.037 0.000 2.277 130 I HA -0.143 4.026 4.170 -0.001 0.000 0.243 130 I C 1.609 177.743 176.117 0.028 0.000 1.094 130 I CA 0.688 62.004 61.300 0.027 0.000 1.393 130 I CB 0.043 38.057 38.000 0.024 0.000 1.078 130 I HN 0.355 nan 8.210 nan 0.000 0.417 131 D N 0.415 120.839 120.400 0.039 0.000 2.340 131 D HA 0.059 4.698 4.640 -0.001 0.000 0.220 131 D C 1.534 177.849 176.300 0.025 0.000 1.039 131 D CA 0.664 54.685 54.000 0.035 0.000 0.866 131 D CB -0.030 40.798 40.800 0.047 0.000 0.913 131 D HN 0.335 nan 8.370 nan 0.000 0.523 132 G N 1.689 110.504 108.800 0.024 0.000 2.155 132 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.257 132 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.257 132 G C 0.626 175.529 174.900 0.005 0.000 0.983 132 G CA 0.583 45.691 45.100 0.014 0.000 0.676 132 G HN 0.559 nan 8.290 nan 0.000 0.528 133 D N -0.052 120.349 120.400 0.002 0.000 2.363 133 D HA 0.333 4.972 4.640 -0.001 0.000 0.226 133 D C 1.805 178.090 176.300 -0.025 0.000 1.020 133 D CA 0.693 54.677 54.000 -0.026 0.000 0.892 133 D CB -0.741 40.021 40.800 -0.063 0.000 0.900 133 D HN 1.614 nan 8.370 nan 0.000 0.531 134 G N 0.419 109.220 108.800 0.002 0.000 2.147 134 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.244 134 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.244 134 G C -0.114 174.798 174.900 0.020 0.000 1.005 134 G CA 0.485 45.591 45.100 0.009 0.000 0.713 134 G HN 0.779 nan 8.290 nan 0.000 0.515 135 Q N -1.695 118.128 119.800 0.038 0.000 2.462 135 Q HA 0.725 5.064 4.340 -0.001 0.000 0.285 135 Q C -1.304 174.792 176.000 0.160 0.000 1.035 135 Q CA -1.202 54.651 55.803 0.084 0.000 0.799 135 Q CB 2.281 31.048 28.738 0.049 0.000 1.452 135 Q HN 0.400 nan 8.270 nan 0.000 0.404 136 V N 3.150 123.190 119.914 0.210 0.000 2.347 136 V HA 0.277 4.397 4.120 -0.001 0.000 0.280 136 V C -0.362 175.961 176.094 0.382 0.000 1.021 136 V CA -0.630 61.819 62.300 0.247 0.000 0.847 136 V CB 0.722 32.662 31.823 0.194 0.000 0.990 136 V HN 0.880 nan 8.190 nan 0.000 0.444 137 N N 3.443 122.359 118.700 0.360 0.000 2.448 137 N HA 0.146 4.885 4.740 -0.001 0.000 0.274 137 N C 0.872 176.508 175.510 0.211 0.000 1.239 137 N CA -0.605 52.604 53.050 0.264 0.000 0.982 137 N CB 0.453 39.033 38.487 0.156 0.000 1.199 137 N HN 0.506 nan 8.380 nan 0.000 0.576 138 Y N -0.459 119.686 120.300 -0.260 0.000 2.224 138 Y HA -0.147 4.402 4.550 -0.002 0.000 0.289 138 Y C 1.597 177.425 175.900 -0.120 0.000 1.146 138 Y CA 1.716 59.503 58.100 -0.521 0.000 1.182 138 Y CB 0.103 38.080 38.460 -0.805 0.000 0.983 138 Y HN 0.654 nan 8.280 nan 0.000 0.524 139 E N 0.453 120.571 120.200 -0.137 0.000 2.077 139 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 139 E C 1.925 178.456 176.600 -0.115 0.000 0.989 139 E CA 1.868 58.179 56.400 -0.148 0.000 0.800 139 E CB -0.158 29.523 29.700 -0.031 0.000 0.746 139 E HN 0.609 nan 8.360 nan 0.000 0.452 140 E N -0.316 119.877 120.200 -0.012 0.000 2.150 140 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 140 E C 1.711 178.329 176.600 0.031 0.000 0.985 140 E CA 0.638 57.054 56.400 0.026 0.000 0.814 140 E CB -0.150 29.603 29.700 0.088 0.000 0.752 140 E HN 0.236 nan 8.360 nan 0.000 0.466 141 F N 0.946 120.831 119.950 -0.108 0.000 2.163 141 F HA -0.188 4.338 4.527 -0.002 0.000 0.297 141 F C 2.045 177.744 175.800 -0.169 0.000 1.094 141 F CA 0.821 58.770 58.000 -0.084 0.000 1.290 141 F CB 0.049 39.119 39.000 0.117 0.000 1.017 141 F HN -0.198 nan 8.300 nan 0.000 0.483 142 V N 0.207 119.978 119.914 -0.239 0.000 2.282 142 V HA -0.368 3.751 4.120 -0.001 0.000 0.249 142 V C 2.318 178.280 176.094 -0.220 0.000 1.057 142 V CA 2.208 64.341 62.300 -0.278 0.000 1.032 142 V CB -0.971 30.662 31.823 -0.317 0.000 0.645 142 V HN 0.310 nan 8.190 nan 0.000 0.447 143 Q N 0.109 119.807 119.800 -0.170 0.000 2.112 143 Q HA -0.191 4.148 4.340 -0.001 0.000 0.206 143 Q C 2.051 177.968 176.000 -0.138 0.000 0.987 143 Q CA 2.284 58.014 55.803 -0.122 0.000 0.858 143 Q CB -0.444 28.247 28.738 -0.080 0.000 0.905 143 Q HN 0.855 nan 8.270 nan 0.000 0.420 144 M N -2.023 117.459 119.600 -0.197 0.000 2.563 144 M HA 0.230 4.709 4.480 -0.001 0.000 0.231 144 M C -0.357 175.776 176.300 -0.278 0.000 1.136 144 M CA 0.211 55.386 55.300 -0.209 0.000 1.026 144 M CB 0.510 32.992 32.600 -0.197 0.000 1.597 144 M HN -0.072 nan 8.290 nan 0.000 0.495 145 M N 0.000 119.413 119.600 -0.311 0.000 2.572 145 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 145 M CA 0.000 55.137 55.300 -0.271 0.000 0.988 145 M CB 0.000 32.330 32.600 -0.451 0.000 1.302 145 M HN 0.000 nan 8.290 nan 0.000 0.411