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 3kh3_1_J DATA FIRST_RESID 2 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.613 177.584 0.049 0.000 1.274 2 A CA 0.000 52.063 52.037 0.044 0.000 0.836 2 A CB 0.000 19.019 19.000 0.032 0.000 0.831 3 T N 0.851 115.441 114.554 0.059 0.000 2.859 3 T HA 0.658 5.008 4.350 -0.000 0.000 0.281 3 T C -0.483 174.272 174.700 0.092 0.000 1.005 3 T CA -0.372 61.765 62.100 0.062 0.000 1.025 3 T CB 1.917 70.815 68.868 0.049 0.000 0.977 3 T HN 0.317 nan 8.240 nan 0.000 0.458 4 K N 0.751 121.204 120.400 0.088 0.000 2.426 4 K HA 0.822 5.142 4.320 -0.000 0.000 0.251 4 K C -0.938 175.716 176.600 0.089 0.000 0.941 4 K CA -0.960 55.400 56.287 0.121 0.000 0.808 4 K CB 2.661 35.235 32.500 0.124 0.000 1.265 4 K HN 0.740 nan 8.250 nan 0.000 0.432 5 A N 1.073 123.969 122.820 0.126 0.000 2.532 5 A HA 0.868 5.188 4.320 -0.000 0.000 0.290 5 A C -1.614 176.063 177.584 0.156 0.000 1.143 5 A CA -0.720 51.364 52.037 0.078 0.000 0.728 5 A CB 2.028 20.993 19.000 -0.059 0.000 1.317 5 A HN 0.395 nan 8.150 nan 0.000 0.414 6 V N -1.156 118.826 119.914 0.114 0.000 3.178 6 V HA 0.687 4.807 4.120 -0.000 0.000 0.302 6 V C -1.589 174.569 176.094 0.108 0.000 1.262 6 V CA -0.124 62.242 62.300 0.109 0.000 1.030 6 V CB 1.942 33.767 31.823 0.004 0.000 1.074 6 V HN 1.845 nan 8.190 nan 0.000 0.438 7 C N 4.564 123.929 119.300 0.107 0.000 2.752 7 C HA 0.704 5.164 4.460 -0.000 0.000 0.360 7 C C -0.959 174.053 174.990 0.037 0.000 1.081 7 C CA -0.365 58.704 59.018 0.084 0.000 1.272 7 C CB 0.756 28.597 27.740 0.168 0.000 1.754 7 C HN 0.805 nan 8.230 nan 0.000 0.483 8 V N 7.616 127.538 119.914 0.013 0.000 2.339 8 V HA 0.276 4.396 4.120 -0.000 0.000 0.261 8 V C 0.328 176.424 176.094 0.004 0.000 1.058 8 V CA -0.002 62.297 62.300 -0.001 0.000 0.897 8 V CB 0.766 32.584 31.823 -0.009 0.000 1.052 8 V HN 0.759 nan 8.190 nan 0.000 0.480 9 L N 6.483 127.711 121.223 0.008 0.000 2.360 9 L HA 0.428 4.768 4.340 -0.000 0.000 0.276 9 L C 0.394 177.258 176.870 -0.010 0.000 1.121 9 L CA 0.444 55.290 54.840 0.009 0.000 0.845 9 L CB 0.316 42.391 42.059 0.027 0.000 1.143 9 L HN 0.559 nan 8.230 nan 0.000 0.452 10 K N 1.763 122.154 120.400 -0.016 0.000 2.533 10 K HA 0.813 5.133 4.320 -0.000 0.000 0.272 10 K C -0.560 176.023 176.600 -0.028 0.000 0.985 10 K CA -0.815 55.459 56.287 -0.022 0.000 0.876 10 K CB 2.695 35.183 32.500 -0.019 0.000 1.452 10 K HN 0.693 nan 8.250 nan 0.000 0.439 11 G N -0.143 108.640 108.800 -0.029 0.000 2.619 11 G HA2 0.116 4.076 3.960 -0.000 0.000 0.305 11 G HA3 0.116 4.076 3.960 -0.000 0.000 0.305 11 G C -0.482 174.402 174.900 -0.027 0.000 1.330 11 G CA -0.424 44.656 45.100 -0.033 0.000 0.789 11 G HN 0.501 nan 8.290 nan 0.000 0.487 12 D N -0.447 119.937 120.400 -0.027 0.000 2.178 12 D HA 0.037 4.677 4.640 -0.000 0.000 0.201 12 D C 1.570 177.859 176.300 -0.018 0.000 0.980 12 D CA 1.639 55.627 54.000 -0.020 0.000 0.842 12 D CB 0.150 40.939 40.800 -0.018 0.000 0.948 12 D HN 0.463 nan 8.370 nan 0.000 0.472 13 G N 0.182 108.969 108.800 -0.020 0.000 2.857 13 G HA2 0.297 4.257 3.960 -0.000 0.000 0.217 13 G HA3 0.297 4.257 3.960 -0.000 0.000 0.217 13 G C -1.811 173.076 174.900 -0.021 0.000 1.357 13 G CA -0.489 44.601 45.100 -0.018 0.000 1.033 13 G HN -0.096 nan 8.290 nan 0.000 0.571 14 P HA 0.070 nan 4.420 nan 0.000 0.236 14 P C 0.434 177.715 177.300 -0.032 0.000 1.177 14 P CA 0.103 63.189 63.100 -0.023 0.000 0.773 14 P CB 0.104 31.793 31.700 -0.018 0.000 0.878 15 V N 2.730 122.619 119.914 -0.042 0.000 2.529 15 V HA 0.075 4.195 4.120 -0.000 0.000 0.292 15 V C 0.601 176.666 176.094 -0.048 0.000 1.028 15 V CA 0.504 62.769 62.300 -0.058 0.000 1.074 15 V CB -0.457 31.319 31.823 -0.079 0.000 0.958 15 V HN 0.333 nan 8.190 nan 0.000 0.481 16 Q N 3.869 123.641 119.800 -0.048 0.000 2.522 16 Q HA 0.854 5.194 4.340 -0.000 0.000 0.285 16 Q C -0.538 175.437 176.000 -0.041 0.000 0.982 16 Q CA -0.781 55.000 55.803 -0.038 0.000 0.805 16 Q CB 2.596 31.317 28.738 -0.030 0.000 1.457 16 Q HN 0.850 nan 8.270 nan 0.000 0.394 17 G N 0.324 109.104 108.800 -0.034 0.000 2.349 17 G HA2 0.496 4.456 3.960 -0.000 0.000 0.294 17 G HA3 0.496 4.456 3.960 -0.000 0.000 0.294 17 G C -1.902 172.976 174.900 -0.036 0.000 1.380 17 G CA -0.831 44.245 45.100 -0.040 0.000 0.811 17 G HN 0.552 nan 8.290 nan 0.000 0.519 18 I N 0.774 121.312 120.570 -0.055 0.000 2.498 18 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 18 I C -0.874 175.169 176.117 -0.123 0.000 1.032 18 I CA -0.886 60.371 61.300 -0.072 0.000 1.073 18 I CB 1.923 39.874 38.000 -0.082 0.000 1.251 18 I HN 0.187 nan 8.210 nan 0.000 0.426 19 I N 5.397 125.891 120.570 -0.127 0.000 2.498 19 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 19 I C -0.458 175.435 176.117 -0.374 0.000 1.032 19 I CA -0.664 60.491 61.300 -0.242 0.000 1.073 19 I CB 1.775 39.711 38.000 -0.107 0.000 1.251 19 I HN 0.557 nan 8.210 nan 0.000 0.426 20 N N 5.247 123.505 118.700 -0.737 0.000 2.466 20 N HA 0.669 5.409 4.740 -0.000 0.000 0.294 20 N C -1.281 173.737 175.510 -0.820 0.000 1.129 20 N CA -0.275 52.263 53.050 -0.853 0.000 0.931 20 N CB 1.491 38.952 38.487 -1.709 0.000 1.193 20 N HN 0.231 nan 8.380 nan 0.000 0.500 21 F N 0.091 119.901 119.950 -0.232 0.000 2.551 21 F HA 0.446 4.973 4.527 -0.000 0.000 0.316 21 F C -0.030 175.858 175.800 0.147 0.000 1.089 21 F CA -0.710 57.300 58.000 0.017 0.000 0.915 21 F CB 2.034 41.042 39.000 0.014 0.000 1.186 21 F HN 0.346 nan 8.300 nan 0.000 0.456 22 E N 2.312 122.768 120.200 0.427 0.000 2.334 22 E HA 0.168 4.518 4.350 -0.000 0.000 0.280 22 E C -1.741 174.999 176.600 0.234 0.000 0.899 22 E CA -0.557 56.045 56.400 0.336 0.000 0.813 22 E CB 1.404 31.350 29.700 0.410 0.000 1.318 22 E HN 0.718 nan 8.360 nan 0.000 0.399 23 Q N 4.931 124.836 119.800 0.175 0.000 2.394 23 Q HA 0.266 4.606 4.340 -0.000 0.000 0.259 23 Q C 0.288 176.343 176.000 0.092 0.000 1.021 23 Q CA -0.393 55.486 55.803 0.126 0.000 0.805 23 Q CB 1.003 29.808 28.738 0.111 0.000 1.226 23 Q HN 0.520 nan 8.270 nan 0.000 0.476 24 K N 2.186 122.632 120.400 0.076 0.000 2.097 24 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 24 K C -0.247 176.380 176.600 0.044 0.000 1.050 24 K CA 1.102 57.422 56.287 0.054 0.000 0.938 24 K CB 0.361 32.885 32.500 0.039 0.000 0.718 24 K HN 0.598 nan 8.250 nan 0.000 0.442 25 E N -0.463 119.763 120.200 0.043 0.000 2.292 25 E HA 0.080 4.430 4.350 -0.000 0.000 0.272 25 E C 0.284 176.904 176.600 0.033 0.000 0.881 25 E CA -0.246 56.173 56.400 0.033 0.000 0.754 25 E CB 2.006 31.721 29.700 0.025 0.000 1.201 25 E HN 0.003 nan 8.360 nan 0.000 0.425 26 S N 2.222 117.937 115.700 0.025 0.000 2.392 26 S HA -0.262 4.208 4.470 -0.000 0.000 0.232 26 S C 1.330 175.939 174.600 0.016 0.000 1.041 26 S CA 1.786 59.998 58.200 0.021 0.000 1.026 26 S CB -0.357 62.850 63.200 0.013 0.000 0.845 26 S HN 0.692 nan 8.310 nan 0.000 0.465 27 N N 2.403 121.111 118.700 0.013 0.000 2.398 27 N HA 0.175 4.915 4.740 -0.000 0.000 0.188 27 N C 0.624 176.145 175.510 0.018 0.000 1.122 27 N CA 0.595 53.648 53.050 0.006 0.000 0.866 27 N CB -0.390 38.098 38.487 0.002 0.000 0.970 27 N HN 0.497 nan 8.380 nan 0.000 0.462 28 G N 0.926 109.744 108.800 0.030 0.000 2.613 28 G HA2 0.542 4.502 3.960 -0.000 0.000 0.303 28 G HA3 0.542 4.502 3.960 -0.000 0.000 0.303 28 G C -2.771 172.163 174.900 0.057 0.000 1.312 28 G CA -1.305 43.818 45.100 0.039 0.000 1.036 28 G HN 0.073 nan 8.290 nan 0.000 0.513 29 P HA 0.356 nan 4.420 nan 0.000 0.276 29 P C -0.784 176.576 177.300 0.100 0.000 1.252 29 P CA -0.383 62.764 63.100 0.078 0.000 0.802 29 P CB 1.707 33.446 31.700 0.065 0.000 1.035 30 V N 2.512 122.504 119.914 0.130 0.000 2.357 30 V HA 0.231 4.351 4.120 -0.000 0.000 0.284 30 V C 0.682 176.888 176.094 0.186 0.000 1.018 30 V CA -0.615 61.792 62.300 0.178 0.000 0.841 30 V CB 0.852 32.812 31.823 0.228 0.000 0.991 30 V HN 0.434 nan 8.190 nan 0.000 0.437 31 K N 3.557 124.073 120.400 0.193 0.000 2.322 31 K HA 0.531 4.851 4.320 -0.000 0.000 0.283 31 K C -0.845 175.924 176.600 0.280 0.000 1.042 31 K CA -0.299 56.109 56.287 0.201 0.000 0.958 31 K CB 1.570 34.157 32.500 0.145 0.000 0.984 31 K HN 0.456 nan 8.250 nan 0.000 0.473 32 V N 4.349 124.384 119.914 0.202 0.000 2.444 32 V HA 0.490 4.610 4.120 -0.000 0.000 0.294 32 V C -0.847 175.352 176.094 0.174 0.000 1.022 32 V CA -0.811 61.497 62.300 0.014 0.000 0.850 32 V CB 0.446 32.223 31.823 -0.077 0.000 0.992 32 V HN 0.936 nan 8.190 nan 0.000 0.426 33 W N 3.833 125.021 121.300 -0.187 0.000 3.137 33 W HA 0.930 5.590 4.660 -0.000 0.000 0.324 33 W C -0.188 176.263 176.519 -0.114 0.000 1.253 33 W CA -0.060 57.216 57.345 -0.116 0.000 1.183 33 W CB 1.415 30.833 29.460 -0.071 0.000 1.424 33 W HN 0.990 nan 8.180 nan 0.000 0.566 34 G N 0.415 109.160 108.800 -0.092 0.000 2.344 34 G HA2 0.424 4.384 3.960 -0.000 0.000 0.282 34 G HA3 0.424 4.384 3.960 -0.000 0.000 0.282 34 G C -1.693 173.168 174.900 -0.065 0.000 1.281 34 G CA -0.310 44.678 45.100 -0.188 0.000 0.877 34 G HN 1.071 nan 8.290 nan 0.000 0.494 35 S N -0.438 115.212 115.700 -0.082 0.000 2.736 35 S HA 0.692 5.162 4.470 -0.000 0.000 0.285 35 S C -0.630 173.925 174.600 -0.076 0.000 1.163 35 S CA -0.631 57.532 58.200 -0.062 0.000 1.025 35 S CB 0.359 63.541 63.200 -0.030 0.000 1.030 35 S HN 0.622 nan 8.310 nan 0.000 0.486 36 I N 4.915 125.427 120.570 -0.095 0.000 2.460 36 I HA 0.554 4.724 4.170 -0.000 0.000 0.298 36 I C -0.075 175.992 176.117 -0.083 0.000 0.989 36 I CA -0.782 60.461 61.300 -0.095 0.000 1.173 36 I CB 1.905 39.826 38.000 -0.133 0.000 1.338 36 I HN 0.613 nan 8.210 nan 0.000 0.456 37 K N 2.289 122.646 120.400 -0.071 0.000 2.466 37 K HA 0.795 5.115 4.320 -0.000 0.000 0.260 37 K C 0.272 176.835 176.600 -0.062 0.000 1.011 37 K CA -0.642 55.609 56.287 -0.059 0.000 0.871 37 K CB 1.872 34.349 32.500 -0.040 0.000 1.404 37 K HN 0.719 nan 8.250 nan 0.000 0.450 38 G N 0.259 109.030 108.800 -0.048 0.000 2.136 38 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.242 38 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.242 38 G C -0.450 174.415 174.900 -0.057 0.000 0.989 38 G CA 0.196 45.270 45.100 -0.043 0.000 0.682 38 G HN 0.341 nan 8.290 nan 0.000 0.522 39 L N 1.298 122.477 121.223 -0.073 0.000 2.334 39 L HA 0.583 4.923 4.340 -0.000 0.000 0.277 39 L C 1.475 178.367 176.870 0.036 0.000 1.075 39 L CA -0.221 54.552 54.840 -0.112 0.000 0.804 39 L CB 1.496 43.413 42.059 -0.237 0.000 1.174 39 L HN 0.350 nan 8.230 nan 0.000 0.438 40 T N 0.086 114.725 114.554 0.142 0.000 2.916 40 T HA 0.033 4.383 4.350 -0.000 0.000 0.303 40 T C 0.168 175.008 174.700 0.234 0.000 1.025 40 T CA -0.556 61.655 62.100 0.185 0.000 1.142 40 T CB 0.599 69.580 68.868 0.190 0.000 0.947 40 T HN 0.671 nan 8.240 nan 0.000 0.544 41 E N 2.358 122.622 120.200 0.106 0.000 2.452 41 E HA 0.405 4.755 4.350 -0.000 0.000 0.261 41 E C 0.794 177.413 176.600 0.032 0.000 0.987 41 E CA 0.768 57.210 56.400 0.069 0.000 0.926 41 E CB -0.462 29.257 29.700 0.033 0.000 0.934 41 E HN 1.161 nan 8.360 nan 0.000 0.452 42 G N 2.567 111.378 108.800 0.018 0.000 2.342 42 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.220 42 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.220 42 G C -1.106 173.738 174.900 -0.093 0.000 1.243 42 G CA -0.535 44.536 45.100 -0.049 0.000 1.083 42 G HN 0.549 nan 8.290 nan 0.000 0.500 43 L N 1.561 122.690 121.223 -0.157 0.000 2.397 43 L HA 0.598 4.938 4.340 -0.000 0.000 0.271 43 L C 0.413 177.084 176.870 -0.332 0.000 1.148 43 L CA -0.240 54.519 54.840 -0.136 0.000 0.825 43 L CB 0.966 42.983 42.059 -0.070 0.000 1.117 43 L HN 0.582 nan 8.230 nan 0.000 0.456 44 H N 1.256 120.337 119.070 0.018 0.000 2.771 44 H HA 0.312 4.868 4.556 -0.000 0.000 0.361 44 H C -0.088 175.277 175.328 0.062 0.000 1.108 44 H CA -0.717 55.361 56.048 0.050 0.000 1.201 44 H CB 1.894 31.676 29.762 0.033 0.000 1.681 44 H HN 0.732 nan 8.280 nan 0.000 0.534 45 G N 1.174 110.105 108.800 0.218 0.000 2.491 45 G HA2 0.235 4.195 3.960 -0.000 0.000 0.238 45 G HA3 0.235 4.195 3.960 -0.000 0.000 0.238 45 G C -1.047 173.854 174.900 0.002 0.000 1.277 45 G CA 0.170 45.308 45.100 0.063 0.000 0.851 45 G HN 0.369 nan 8.290 nan 0.000 0.573 46 F N 2.047 121.559 119.950 -0.731 0.000 3.051 46 F HA 0.404 4.931 4.527 -0.000 0.000 0.363 46 F C -0.801 174.664 175.800 -0.560 0.000 1.257 46 F CA -0.989 56.760 58.000 -0.419 0.000 1.126 46 F CB 0.770 39.679 39.000 -0.152 0.000 1.476 46 F HN 0.635 nan 8.300 nan 0.000 0.576 47 H N 2.625 121.629 119.070 -0.111 0.000 2.895 47 H HA 0.692 5.248 4.556 -0.000 0.000 0.373 47 H C -1.180 174.066 175.328 -0.137 0.000 1.174 47 H CA -1.362 54.563 56.048 -0.205 0.000 1.144 47 H CB 2.209 31.713 29.762 -0.430 0.000 1.793 47 H HN 0.176 nan 8.280 nan 0.000 0.551 48 V N 3.206 123.121 119.914 0.001 0.000 2.385 48 V HA 0.099 4.219 4.120 -0.000 0.000 0.269 48 V C 0.192 176.317 176.094 0.051 0.000 1.043 48 V CA -0.283 62.036 62.300 0.032 0.000 0.906 48 V CB -0.054 31.780 31.823 0.019 0.000 0.995 48 V HN 0.737 nan 8.190 nan 0.000 0.467 49 H N 2.741 121.775 119.070 -0.059 0.000 2.495 49 H HA 0.224 4.780 4.556 -0.000 0.000 0.350 49 H C 0.873 176.114 175.328 -0.145 0.000 1.202 49 H CA -0.422 55.594 56.048 -0.053 0.000 1.322 49 H CB 2.136 31.889 29.762 -0.015 0.000 1.544 49 H HN 0.717 nan 8.280 nan 0.000 0.565 50 E N 1.450 121.579 120.200 -0.119 0.000 2.031 50 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 50 E C -0.410 175.902 176.600 -0.481 0.000 0.994 50 E CA 1.105 57.252 56.400 -0.423 0.000 0.800 50 E CB 0.217 29.423 29.700 -0.824 0.000 0.752 50 E HN 0.242 nan 8.360 nan 0.000 0.447 51 F N -0.599 119.353 119.950 0.003 0.000 2.421 51 F HA 0.398 4.925 4.527 -0.000 0.000 0.337 51 F C 1.074 176.846 175.800 -0.047 0.000 1.105 51 F CA -0.730 57.252 58.000 -0.030 0.000 1.049 51 F CB 1.635 40.634 39.000 -0.002 0.000 1.139 51 F HN -0.083 nan 8.300 nan 0.000 0.479 52 G N 1.151 110.028 108.800 0.128 0.000 3.452 52 G HA2 0.011 3.971 3.960 -0.000 0.000 0.258 52 G HA3 0.011 3.971 3.960 -0.000 0.000 0.258 52 G C -0.503 174.423 174.900 0.043 0.000 1.305 52 G CA -0.113 45.012 45.100 0.041 0.000 1.514 52 G HN 0.502 nan 8.290 nan 0.000 0.593 53 D N 0.034 120.480 120.400 0.076 0.000 2.280 53 D HA 0.189 4.829 4.640 -0.000 0.000 0.236 53 D C 0.150 176.459 176.300 0.016 0.000 1.082 53 D CA -0.577 53.439 54.000 0.027 0.000 0.834 53 D CB 1.260 42.063 40.800 0.005 0.000 1.100 53 D HN 0.031 nan 8.370 nan 0.000 0.486 54 N N 1.635 120.333 118.700 -0.004 0.000 2.200 54 N HA 0.072 4.812 4.740 -0.000 0.000 0.224 54 N C 1.107 176.608 175.510 -0.015 0.000 1.179 54 N CA -0.058 52.985 53.050 -0.011 0.000 0.877 54 N CB 0.630 39.108 38.487 -0.015 0.000 1.072 54 N HN 0.249 nan 8.380 nan 0.000 0.519 55 T N -0.099 114.444 114.554 -0.017 0.000 2.544 55 T HA -0.196 4.154 4.350 -0.000 0.000 0.264 55 T C 1.141 175.831 174.700 -0.017 0.000 1.096 55 T CA 1.786 63.874 62.100 -0.021 0.000 1.181 55 T CB -0.270 68.581 68.868 -0.029 0.000 0.864 55 T HN 0.341 nan 8.240 nan 0.000 0.415 56 A N 0.862 123.673 122.820 -0.015 0.000 3.181 56 A HA 0.622 4.942 4.320 -0.000 0.000 0.293 56 A C 1.107 178.684 177.584 -0.012 0.000 1.346 56 A CA 0.368 52.397 52.037 -0.012 0.000 1.018 56 A CB -1.059 17.935 19.000 -0.009 0.000 1.093 56 A HN 0.898 nan 8.150 nan 0.000 0.629 57 G N -0.992 107.798 108.800 -0.016 0.000 2.542 57 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.235 57 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.235 57 G C 0.961 175.844 174.900 -0.028 0.000 1.286 57 G CA -0.157 44.930 45.100 -0.022 0.000 0.904 57 G HN 0.716 nan 8.290 nan 0.000 0.577 58 c N 0.529 119.103 118.600 -0.044 0.000 2.446 58 c HA 0.126 4.696 4.570 -0.000 0.000 0.279 58 c C 3.170 177.225 174.090 -0.058 0.000 1.366 58 c CA 2.029 58.315 56.329 -0.071 0.000 1.763 58 c CB -1.529 40.915 42.510 -0.110 0.000 1.929 58 c HN 0.849 nan 8.230 nan 0.000 0.509 59 T N 0.960 115.498 114.554 -0.026 0.000 2.833 59 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 59 T C 1.856 176.581 174.700 0.041 0.000 1.054 59 T CA 1.806 63.911 62.100 0.008 0.000 1.135 59 T CB -0.284 68.592 68.868 0.014 0.000 0.869 59 T HN 0.608 nan 8.240 nan 0.000 0.466 60 S N 1.689 117.407 115.700 0.031 0.000 2.442 60 S HA 0.040 4.510 4.470 -0.000 0.000 0.236 60 S C 2.494 177.172 174.600 0.130 0.000 1.007 60 S CA 0.649 58.880 58.200 0.051 0.000 0.965 60 S CB -0.448 62.761 63.200 0.014 0.000 0.773 60 S HN 0.625 nan 8.310 nan 0.000 0.504 61 A N 1.306 124.193 122.820 0.111 0.000 2.131 61 A HA 0.369 4.689 4.320 -0.000 0.000 0.220 61 A C 1.527 179.291 177.584 0.301 0.000 1.158 61 A CA 1.080 53.216 52.037 0.165 0.000 0.665 61 A CB -1.219 17.777 19.000 -0.006 0.000 0.795 61 A HN 0.898 nan 8.150 nan 0.000 0.460 62 G N -1.141 107.848 108.800 0.315 0.000 2.598 62 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.244 62 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.244 62 G C -2.430 172.654 174.900 0.307 0.000 1.302 62 G CA -0.134 45.166 45.100 0.333 0.000 0.903 62 G HN 0.548 nan 8.290 nan 0.000 0.575 63 P HA 0.278 nan 4.420 nan 0.000 0.293 63 P C -0.163 177.086 177.300 -0.084 0.000 1.304 63 P CA -0.568 62.582 63.100 0.083 0.000 0.767 63 P CB 0.350 32.029 31.700 -0.035 0.000 1.247 64 H N -0.772 118.024 119.070 -0.457 0.000 3.001 64 H HA -0.019 4.537 4.556 -0.000 0.000 0.334 64 H C -0.009 175.126 175.328 -0.323 0.000 1.034 64 H CA -0.318 55.422 56.048 -0.512 0.000 1.420 64 H CB -0.039 29.486 29.762 -0.396 0.000 1.405 64 H HN 0.277 nan 8.280 nan 0.000 0.593 65 F N 4.179 123.977 119.950 -0.253 0.000 2.557 65 F HA -0.028 4.499 4.527 -0.000 0.000 0.384 65 F C 0.229 175.906 175.800 -0.206 0.000 1.057 65 F CA -0.407 57.459 58.000 -0.223 0.000 1.169 65 F CB -0.094 38.806 39.000 -0.167 0.000 1.070 65 F HN 0.469 nan 8.300 nan 0.000 0.554 66 N N 8.096 126.493 118.700 -0.504 0.000 2.697 66 N HA 0.302 5.042 4.740 -0.000 0.000 0.253 66 N C -2.246 173.006 175.510 -0.429 0.000 1.604 66 N CA -1.430 51.323 53.050 -0.495 0.000 0.772 66 N CB 0.678 38.878 38.487 -0.478 0.000 1.267 66 N HN 0.269 nan 8.380 nan 0.000 0.510 67 P HA 0.056 nan 4.420 nan 0.000 0.227 67 P C 0.820 178.006 177.300 -0.190 0.000 1.161 67 P CA 0.501 63.402 63.100 -0.330 0.000 0.788 67 P CB 0.669 32.149 31.700 -0.367 0.000 0.822 68 L N -0.398 120.701 121.223 -0.208 0.000 2.629 68 L HA 0.155 4.495 4.340 -0.000 0.000 0.230 68 L C 0.252 177.077 176.870 -0.075 0.000 1.151 68 L CA -0.072 54.704 54.840 -0.106 0.000 0.924 68 L CB -0.795 41.209 42.059 -0.093 0.000 1.137 68 L HN -0.126 nan 8.230 nan 0.000 0.457 69 S N 0.528 116.175 115.700 -0.088 0.000 3.631 69 S HA -0.176 4.294 4.470 -0.000 0.000 0.366 69 S C 0.517 175.107 174.600 -0.016 0.000 0.993 69 S CA 0.746 58.915 58.200 -0.052 0.000 1.167 69 S CB -1.223 61.954 63.200 -0.037 0.000 0.909 69 S HN 0.525 nan 8.310 nan 0.000 0.478 70 R N 0.449 120.959 120.500 0.017 0.000 2.810 70 R HA 0.516 4.856 4.340 -0.000 0.000 0.245 70 R C 0.223 176.590 176.300 0.111 0.000 1.168 70 R CA -1.015 55.108 56.100 0.039 0.000 1.096 70 R CB 0.605 30.906 30.300 0.002 0.000 1.259 70 R HN 0.074 nan 8.270 nan 0.000 0.518 71 K N 0.988 121.391 120.400 0.005 0.000 2.090 71 K HA 0.142 4.462 4.320 -0.000 0.000 0.250 71 K C -0.039 176.335 176.600 -0.377 0.000 1.004 71 K CA -0.543 55.715 56.287 -0.048 0.000 0.919 71 K CB 0.662 33.126 32.500 -0.060 0.000 1.045 71 K HN 0.486 nan 8.250 nan 0.000 0.471 72 H N -0.728 117.968 119.070 -0.623 0.000 2.852 72 H HA 0.320 4.876 4.556 -0.000 0.000 0.362 72 H C 0.176 175.255 175.328 -0.415 0.000 1.122 72 H CA 1.413 56.937 56.048 -0.875 0.000 1.419 72 H CB 0.582 30.037 29.762 -0.513 0.000 1.401 72 H HN 0.738 nan 8.280 nan 0.000 0.609 73 G N 1.040 109.215 108.800 -1.042 0.000 2.488 73 G HA2 0.452 4.412 3.960 -0.000 0.000 0.301 73 G HA3 0.452 4.412 3.960 -0.000 0.000 0.301 73 G C -0.530 174.057 174.900 -0.522 0.000 1.339 73 G CA -0.462 44.282 45.100 -0.593 0.000 0.803 73 G HN 0.866 nan 8.290 nan 0.000 0.482 74 G N -0.546 108.110 108.800 -0.240 0.000 2.537 74 G HA2 0.545 4.505 3.960 -0.000 0.000 0.273 74 G HA3 0.545 4.505 3.960 -0.000 0.000 0.273 74 G C -0.823 174.027 174.900 -0.083 0.000 1.189 74 G CA -0.696 44.335 45.100 -0.115 0.000 0.881 74 G HN 0.378 nan 8.290 nan 0.000 0.535 75 P HA -0.071 nan 4.420 nan 0.000 0.217 75 P C 1.301 178.598 177.300 -0.005 0.000 1.150 75 P CA 1.185 64.285 63.100 0.001 0.000 0.832 75 P CB 0.290 32.016 31.700 0.043 0.000 0.787 76 K N -0.561 119.835 120.400 -0.006 0.000 2.155 76 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 76 K C 0.489 177.076 176.600 -0.020 0.000 1.052 76 K CA 0.455 56.739 56.287 -0.005 0.000 0.948 76 K CB -0.512 31.987 32.500 -0.002 0.000 0.728 76 K HN 0.202 nan 8.250 nan 0.000 0.448 77 D N 1.562 121.938 120.400 -0.040 0.000 2.472 77 D HA -0.076 4.564 4.640 -0.000 0.000 0.237 77 D C 1.019 177.288 176.300 -0.051 0.000 1.141 77 D CA 0.409 54.377 54.000 -0.054 0.000 0.875 77 D CB 1.157 41.905 40.800 -0.087 0.000 1.192 77 D HN 0.211 nan 8.370 nan 0.000 0.450 78 E N 1.543 121.718 120.200 -0.042 0.000 2.046 78 E HA -0.197 4.153 4.350 -0.000 0.000 0.190 78 E C 0.210 176.779 176.600 -0.052 0.000 0.982 78 E CA 0.476 56.855 56.400 -0.035 0.000 0.800 78 E CB 0.182 29.868 29.700 -0.024 0.000 0.756 78 E HN 0.274 nan 8.360 nan 0.000 0.449 79 E N 1.401 121.563 120.200 -0.064 0.000 1.795 79 E HA 0.015 4.365 4.350 -0.000 0.000 0.261 79 E C -0.893 175.624 176.600 -0.138 0.000 1.238 79 E CA 0.010 56.360 56.400 -0.083 0.000 1.001 79 E CB -0.117 29.539 29.700 -0.073 0.000 1.065 79 E HN 0.247 nan 8.360 nan 0.000 0.418 80 R N 1.803 122.217 120.500 -0.144 0.000 2.799 80 R HA 0.468 4.808 4.340 -0.000 0.000 0.270 80 R C -0.756 175.457 176.300 -0.145 0.000 1.010 80 R CA -0.964 55.005 56.100 -0.219 0.000 0.916 80 R CB 0.743 30.942 30.300 -0.168 0.000 1.228 80 R HN 0.315 nan 8.270 nan 0.000 0.469 81 H N -0.164 118.840 119.070 -0.110 0.000 2.629 81 H HA 0.069 4.625 4.556 -0.000 0.000 0.357 81 H C 1.126 176.367 175.328 -0.146 0.000 1.121 81 H CA -0.641 55.340 56.048 -0.111 0.000 1.406 81 H CB 1.609 31.366 29.762 -0.008 0.000 1.456 81 H HN 0.279 nan 8.280 nan 0.000 0.579 82 V N 2.631 122.462 119.914 -0.139 0.000 2.324 82 V HA -0.238 3.882 4.120 -0.000 0.000 0.250 82 V C 2.259 178.332 176.094 -0.035 0.000 1.060 82 V CA 2.374 64.536 62.300 -0.230 0.000 1.042 82 V CB -0.675 30.802 31.823 -0.576 0.000 0.650 82 V HN 1.072 nan 8.190 nan 0.000 0.450 83 G N -0.937 107.889 108.800 0.044 0.000 2.920 83 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.208 83 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.208 83 G C 0.186 175.153 174.900 0.113 0.000 1.159 83 G CA -0.101 45.074 45.100 0.125 0.000 0.784 83 G HN 0.445 nan 8.290 nan 0.000 0.535 84 D N 0.924 121.412 120.400 0.148 0.000 2.416 84 D HA 0.160 4.800 4.640 -0.000 0.000 0.240 84 D C 1.246 177.640 176.300 0.156 0.000 1.250 84 D CA -0.002 54.125 54.000 0.212 0.000 0.967 84 D CB 1.038 41.874 40.800 0.059 0.000 1.059 84 D HN 0.122 nan 8.370 nan 0.000 0.512 85 L N 1.234 122.554 121.223 0.162 0.000 2.611 85 L HA 0.167 4.507 4.340 -0.000 0.000 0.229 85 L C 1.612 178.578 176.870 0.160 0.000 1.137 85 L CA -0.020 54.890 54.840 0.117 0.000 0.901 85 L CB -0.333 41.750 42.059 0.040 0.000 1.098 85 L HN 0.547 nan 8.230 nan 0.000 0.456 86 G N 0.637 109.545 108.800 0.180 0.000 2.514 86 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.265 86 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.265 86 G C -0.162 174.818 174.900 0.133 0.000 1.150 86 G CA -0.346 44.850 45.100 0.160 0.000 0.959 86 G HN 0.276 nan 8.290 nan 0.000 0.556 87 N N 0.020 118.790 118.700 0.117 0.000 2.362 87 N HA 0.668 5.408 4.740 -0.000 0.000 0.299 87 N C -0.140 175.394 175.510 0.040 0.000 1.170 87 N CA 0.329 53.430 53.050 0.086 0.000 0.825 87 N CB 2.052 40.575 38.487 0.061 0.000 1.299 87 N HN 1.348 nan 8.380 nan 0.000 0.502 88 V N -1.833 118.067 119.914 -0.023 0.000 2.823 88 V HA 0.672 4.792 4.120 -0.000 0.000 0.312 88 V C -0.058 176.018 176.094 -0.030 0.000 1.072 88 V CA -0.587 61.637 62.300 -0.128 0.000 0.937 88 V CB 1.605 33.187 31.823 -0.402 0.000 1.013 88 V HN 0.507 nan 8.190 nan 0.000 0.430 89 T N 3.643 118.177 114.554 -0.033 0.000 2.771 89 T HA 0.758 5.108 4.350 -0.000 0.000 0.281 89 T C 0.079 174.790 174.700 0.017 0.000 0.982 89 T CA 0.132 62.235 62.100 0.005 0.000 0.978 89 T CB 1.277 70.142 68.868 -0.005 0.000 0.930 89 T HN 1.343 nan 8.240 nan 0.000 0.447 90 A N 3.687 126.549 122.820 0.070 0.000 2.276 90 A HA 0.634 4.954 4.320 -0.000 0.000 0.316 90 A C 0.040 177.647 177.584 0.040 0.000 1.229 90 A CA -0.934 51.142 52.037 0.066 0.000 0.851 90 A CB 0.387 19.477 19.000 0.151 0.000 1.165 90 A HN 0.837 nan 8.150 nan 0.000 0.513 91 D N 2.512 122.923 120.400 0.018 0.000 2.340 91 D HA 0.220 4.860 4.640 -0.000 0.000 0.251 91 D C 0.811 177.120 176.300 0.014 0.000 1.080 91 D CA -0.659 53.348 54.000 0.012 0.000 0.971 91 D CB 0.674 41.477 40.800 0.004 0.000 1.137 91 D HN 0.312 nan 8.370 nan 0.000 0.475 92 K N 1.590 121.997 120.400 0.011 0.000 2.091 92 K HA -0.296 4.024 4.320 -0.000 0.000 0.225 92 K C 0.870 177.477 176.600 0.011 0.000 1.028 92 K CA 2.545 58.838 56.287 0.011 0.000 0.965 92 K CB -1.501 31.003 32.500 0.006 0.000 0.786 92 K HN 0.702 nan 8.250 nan 0.000 0.459 93 D N -0.492 119.911 120.400 0.006 0.000 2.323 93 D HA 0.258 4.898 4.640 -0.000 0.000 0.239 93 D C 0.967 177.268 176.300 0.001 0.000 1.129 93 D CA 0.679 54.681 54.000 0.003 0.000 0.865 93 D CB 0.092 40.892 40.800 0.000 0.000 0.913 93 D HN 0.545 nan 8.370 nan 0.000 0.517 94 G N -0.629 108.174 108.800 0.006 0.000 2.176 94 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.253 94 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.253 94 G C 0.332 175.223 174.900 -0.014 0.000 0.979 94 G CA 0.133 45.234 45.100 0.002 0.000 0.641 94 G HN 0.352 nan 8.290 nan 0.000 0.530 95 V N 0.707 120.613 119.914 -0.014 0.000 2.834 95 V HA 0.701 4.821 4.120 -0.000 0.000 0.301 95 V C 0.726 176.802 176.094 -0.029 0.000 1.066 95 V CA 0.296 62.581 62.300 -0.026 0.000 1.052 95 V CB 1.700 33.511 31.823 -0.019 0.000 1.021 95 V HN 1.387 nan 8.190 nan 0.000 0.480 96 A N 2.219 125.007 122.820 -0.052 0.000 2.410 96 A HA 0.501 4.821 4.320 -0.000 0.000 0.289 96 A C -0.669 176.870 177.584 -0.076 0.000 1.200 96 A CA -0.593 51.404 52.037 -0.066 0.000 0.751 96 A CB 0.508 19.446 19.000 -0.103 0.000 1.161 96 A HN 0.746 nan 8.150 nan 0.000 0.459 97 D N 2.844 123.214 120.400 -0.049 0.000 2.453 97 D HA 0.240 4.880 4.640 -0.000 0.000 0.223 97 D C 0.164 176.441 176.300 -0.038 0.000 1.183 97 D CA 0.401 54.383 54.000 -0.031 0.000 0.933 97 D CB 1.130 41.926 40.800 -0.006 0.000 1.038 97 D HN 0.250 nan 8.370 nan 0.000 0.513 98 V N 1.857 121.730 119.914 -0.069 0.000 2.572 98 V HA 0.142 4.262 4.120 -0.000 0.000 0.291 98 V C 0.845 176.954 176.094 0.024 0.000 1.039 98 V CA 0.250 62.496 62.300 -0.090 0.000 1.055 98 V CB 1.309 33.017 31.823 -0.192 0.000 0.969 98 V HN 0.445 nan 8.190 nan 0.000 0.482 99 S N 6.108 121.827 115.700 0.032 0.000 2.385 99 S HA 0.527 4.997 4.470 -0.000 0.000 0.191 99 S C -0.905 173.735 174.600 0.067 0.000 1.196 99 S CA -0.571 57.677 58.200 0.080 0.000 1.178 99 S CB -0.055 63.176 63.200 0.051 0.000 1.258 99 S HN 0.523 nan 8.310 nan 0.000 0.430 100 I N 2.496 123.124 120.570 0.097 0.000 2.607 100 I HA 0.564 4.734 4.170 -0.000 0.000 0.305 100 I C 0.011 176.190 176.117 0.104 0.000 0.995 100 I CA -0.781 60.580 61.300 0.102 0.000 1.148 100 I CB 2.096 40.185 38.000 0.148 0.000 1.323 100 I HN 0.544 nan 8.210 nan 0.000 0.461 101 E N 3.222 123.475 120.200 0.089 0.000 2.241 101 E HA 0.381 4.731 4.350 -0.000 0.000 0.263 101 E C -1.883 174.771 176.600 0.089 0.000 0.882 101 E CA -0.503 55.950 56.400 0.088 0.000 0.769 101 E CB 2.096 31.832 29.700 0.060 0.000 1.185 101 E HN 0.579 nan 8.360 nan 0.000 0.415 102 D N 1.371 121.835 120.400 0.107 0.000 2.732 102 D HA 0.378 5.018 4.640 -0.000 0.000 0.229 102 D C -0.441 175.920 176.300 0.102 0.000 1.152 102 D CA -0.449 53.612 54.000 0.102 0.000 0.854 102 D CB 2.064 42.935 40.800 0.119 0.000 1.590 102 D HN 0.232 nan 8.370 nan 0.000 0.468 103 S N 0.463 116.216 115.700 0.089 0.000 2.526 103 S HA 0.084 4.554 4.470 -0.000 0.000 0.220 103 S C 1.484 176.150 174.600 0.109 0.000 1.017 103 S CA -0.233 58.020 58.200 0.088 0.000 0.930 103 S CB 0.638 63.877 63.200 0.065 0.000 0.856 103 S HN 0.367 nan 8.310 nan 0.000 0.497 104 V N 3.050 123.030 119.914 0.110 0.000 2.379 104 V HA 0.132 4.252 4.120 -0.000 0.000 0.243 104 V C 1.204 177.411 176.094 0.188 0.000 1.035 104 V CA 0.664 63.044 62.300 0.133 0.000 1.035 104 V CB -0.559 31.291 31.823 0.044 0.000 0.673 104 V HN 0.574 nan 8.190 nan 0.000 0.457 105 I N -1.076 119.581 120.570 0.145 0.000 3.060 105 I HA 0.452 4.622 4.170 -0.000 0.000 0.285 105 I C 0.115 176.346 176.117 0.190 0.000 1.190 105 I CA 0.576 61.978 61.300 0.169 0.000 1.363 105 I CB 0.742 38.836 38.000 0.157 0.000 1.396 105 I HN 0.125 nan 8.210 nan 0.000 0.607 106 S N 2.913 118.722 115.700 0.180 0.000 2.570 106 S HA 0.506 4.976 4.470 -0.000 0.000 0.270 106 S C -0.128 174.513 174.600 0.068 0.000 1.149 106 S CA -0.879 57.400 58.200 0.130 0.000 0.837 106 S CB 1.537 64.814 63.200 0.129 0.000 1.124 106 S HN 0.703 nan 8.310 nan 0.000 0.465 107 L N 2.694 123.944 121.223 0.044 0.000 2.653 107 L HA 0.342 4.682 4.340 -0.000 0.000 0.232 107 L C 0.065 176.939 176.870 0.007 0.000 1.169 107 L CA -0.035 54.805 54.840 -0.001 0.000 0.951 107 L CB -0.246 41.820 42.059 0.013 0.000 1.181 107 L HN 0.659 nan 8.230 nan 0.000 0.460 108 S N -1.691 114.025 115.700 0.027 0.000 2.542 108 S HA 0.766 5.236 4.470 -0.000 0.000 0.276 108 S C -0.210 174.408 174.600 0.030 0.000 1.148 108 S CA -0.196 58.016 58.200 0.021 0.000 0.886 108 S CB 2.219 65.428 63.200 0.016 0.000 1.109 108 S HN 0.373 nan 8.310 nan 0.000 0.458 109 G N 2.511 111.328 108.800 0.028 0.000 2.508 109 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 109 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 109 G C 0.289 175.230 174.900 0.069 0.000 1.287 109 G CA 0.392 45.508 45.100 0.026 0.000 0.916 109 G HN 0.854 nan 8.290 nan 0.000 0.574 110 D N -0.377 120.058 120.400 0.058 0.000 2.133 110 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 110 D C 1.675 178.168 176.300 0.321 0.000 0.997 110 D CA 1.625 55.710 54.000 0.142 0.000 0.840 110 D CB -0.102 40.752 40.800 0.091 0.000 0.947 110 D HN 0.609 nan 8.370 nan 0.000 0.452 111 H N -0.818 118.320 119.070 0.112 0.000 2.533 111 H HA 0.089 4.645 4.556 -0.000 0.000 0.271 111 H C 0.701 176.175 175.328 0.242 0.000 1.000 111 H CA -0.880 55.278 56.048 0.184 0.000 1.149 111 H CB 0.194 30.014 29.762 0.098 0.000 1.375 111 H HN 0.062 nan 8.280 nan 0.000 0.582 112 C N 2.724 122.173 119.300 0.248 0.000 2.601 112 C HA -0.023 4.437 4.460 -0.000 0.000 0.405 112 C C 2.125 177.087 174.990 -0.047 0.000 1.441 112 C CA -0.243 58.823 59.018 0.081 0.000 1.555 112 C CB -1.732 26.025 27.740 0.028 0.000 2.450 112 C HN 0.641 nan 8.230 nan 0.000 0.614 113 I N 4.642 125.147 120.570 -0.109 0.000 3.728 113 I HA 0.288 4.458 4.170 -0.000 0.000 0.307 113 I C 0.710 176.640 176.117 -0.312 0.000 1.276 113 I CA 0.104 61.235 61.300 -0.283 0.000 1.285 113 I CB -0.321 37.541 38.000 -0.229 0.000 1.038 113 I HN 0.482 nan 8.210 nan 0.000 0.445 114 I N 3.405 123.834 120.570 -0.234 0.000 2.618 114 I HA 0.171 4.341 4.170 -0.000 0.000 0.284 114 I C 1.470 177.484 176.117 -0.172 0.000 1.146 114 I CA 1.220 62.398 61.300 -0.205 0.000 1.425 114 I CB 0.526 38.443 38.000 -0.139 0.000 1.383 114 I HN 0.540 nan 8.210 nan 0.000 0.562 115 G N 4.976 113.685 108.800 -0.152 0.000 2.176 115 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.253 115 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.253 115 G C 0.323 175.149 174.900 -0.123 0.000 0.979 115 G CA -0.330 44.703 45.100 -0.111 0.000 0.641 115 G HN 0.601 nan 8.290 nan 0.000 0.530 116 R N -0.416 119.972 120.500 -0.187 0.000 2.875 116 R HA 0.679 5.019 4.340 -0.000 0.000 0.251 116 R C -0.506 175.714 176.300 -0.133 0.000 1.123 116 R CA -0.456 55.528 56.100 -0.193 0.000 1.064 116 R CB 0.858 30.933 30.300 -0.376 0.000 1.205 116 R HN 0.102 nan 8.270 nan 0.000 0.503 117 T N 1.836 116.342 114.554 -0.080 0.000 2.799 117 T HA 0.265 4.615 4.350 -0.000 0.000 0.286 117 T C -0.552 174.137 174.700 -0.018 0.000 0.973 117 T CA -0.521 61.555 62.100 -0.039 0.000 1.035 117 T CB 0.834 69.690 68.868 -0.019 0.000 0.932 117 T HN 0.139 nan 8.240 nan 0.000 0.469 118 L N 4.883 126.098 121.223 -0.013 0.000 2.375 118 L HA 0.722 5.062 4.340 -0.000 0.000 0.271 118 L C -0.950 175.924 176.870 0.007 0.000 1.107 118 L CA -0.145 54.696 54.840 0.001 0.000 0.806 118 L CB 1.096 43.187 42.059 0.054 0.000 1.146 118 L HN 0.434 nan 8.230 nan 0.000 0.447 119 V N 5.161 125.095 119.914 0.034 0.000 2.655 119 V HA 0.356 4.476 4.120 -0.000 0.000 0.301 119 V C -0.708 175.530 176.094 0.239 0.000 1.082 119 V CA -0.689 61.646 62.300 0.059 0.000 0.899 119 V CB 1.899 33.670 31.823 -0.086 0.000 1.014 119 V HN 0.599 nan 8.190 nan 0.000 0.429 120 V N 5.134 125.174 119.914 0.209 0.000 2.617 120 V HA 0.623 4.743 4.120 -0.000 0.000 0.298 120 V C -0.428 175.762 176.094 0.159 0.000 1.048 120 V CA -0.087 62.382 62.300 0.282 0.000 0.964 120 V CB 1.631 33.545 31.823 0.151 0.000 1.004 120 V HN 0.896 nan 8.190 nan 0.000 0.466 121 H N 3.021 122.186 119.070 0.158 0.000 2.771 121 H HA 0.311 4.867 4.556 -0.000 0.000 0.367 121 H C 0.448 175.932 175.328 0.259 0.000 1.172 121 H CA -0.135 56.031 56.048 0.196 0.000 1.186 121 H CB 2.349 32.264 29.762 0.255 0.000 1.790 121 H HN 0.863 nan 8.280 nan 0.000 0.556 122 E N 1.778 122.161 120.200 0.304 0.000 2.001 122 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 122 E C -0.224 176.552 176.600 0.293 0.000 1.002 122 E CA 1.231 57.786 56.400 0.258 0.000 0.819 122 E CB 0.309 30.106 29.700 0.161 0.000 0.769 122 E HN 0.435 nan 8.360 nan 0.000 0.454 123 K N -0.313 120.215 120.400 0.214 0.000 2.419 123 K HA 0.534 4.854 4.320 -0.000 0.000 0.246 123 K C -0.540 176.104 176.600 0.073 0.000 1.037 123 K CA -0.472 55.867 56.287 0.087 0.000 0.982 123 K CB 1.185 33.734 32.500 0.081 0.000 1.283 123 K HN 0.137 nan 8.250 nan 0.000 0.500 124 A N 1.054 123.874 122.820 0.001 0.000 2.340 124 A HA 0.090 4.410 4.320 -0.000 0.000 0.268 124 A C -0.576 177.057 177.584 0.082 0.000 1.100 124 A CA -0.306 51.743 52.037 0.019 0.000 0.803 124 A CB 0.310 19.296 19.000 -0.023 0.000 1.043 124 A HN 0.672 nan 8.150 nan 0.000 0.488 125 D N 1.185 121.659 120.400 0.124 0.000 2.343 125 D HA 0.139 4.779 4.640 -0.000 0.000 0.255 125 D C 0.444 176.830 176.300 0.144 0.000 1.187 125 D CA -0.070 54.044 54.000 0.190 0.000 0.875 125 D CB 0.927 41.930 40.800 0.338 0.000 1.136 125 D HN 0.520 nan 8.370 nan 0.000 0.469 126 D N 3.981 124.455 120.400 0.123 0.000 2.352 126 D HA -0.086 4.554 4.640 -0.000 0.000 0.232 126 D C 1.103 177.455 176.300 0.086 0.000 1.055 126 D CA -0.072 53.978 54.000 0.083 0.000 0.891 126 D CB -0.537 40.297 40.800 0.056 0.000 0.897 126 D HN 0.565 nan 8.370 nan 0.000 0.529 127 L N -1.249 120.052 121.223 0.131 0.000 3.843 127 L HA -0.260 4.080 4.340 -0.000 0.000 0.411 127 L C 1.443 178.313 176.870 -0.001 0.000 1.205 127 L CA 0.244 55.113 54.840 0.048 0.000 0.945 127 L CB -2.184 39.885 42.059 0.017 0.000 1.929 127 L HN 0.454 nan 8.230 nan 0.000 0.934 128 G N -0.645 108.210 108.800 0.091 0.000 2.179 128 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 128 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 128 G C 0.661 175.571 174.900 0.016 0.000 0.977 128 G CA 0.636 45.769 45.100 0.056 0.000 0.641 128 G HN 0.515 nan 8.290 nan 0.000 0.533 129 K N 0.771 121.180 120.400 0.015 0.000 2.596 129 K HA 0.334 4.654 4.320 -0.000 0.000 0.211 129 K C 2.087 178.693 176.600 0.009 0.000 1.046 129 K CA 0.338 56.628 56.287 0.005 0.000 1.202 129 K CB 0.391 32.892 32.500 0.002 0.000 0.925 129 K HN 0.309 nan 8.250 nan 0.000 0.486 130 G N 0.529 109.338 108.800 0.014 0.000 2.494 130 G HA2 0.005 3.965 3.960 -0.000 0.000 0.216 130 G HA3 0.005 3.965 3.960 -0.000 0.000 0.216 130 G C 1.125 176.028 174.900 0.005 0.000 1.140 130 G CA 0.615 45.722 45.100 0.012 0.000 0.801 130 G HN 0.433 nan 8.290 nan 0.000 0.536 131 G N 0.417 109.218 108.800 0.002 0.000 2.320 131 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.242 131 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.242 131 G C 0.612 175.510 174.900 -0.002 0.000 1.033 131 G CA 0.630 45.729 45.100 -0.001 0.000 0.620 131 G HN 1.031 nan 8.290 nan 0.000 0.517 132 N N 1.014 119.713 118.700 -0.002 0.000 2.379 132 N HA 0.465 5.205 4.740 -0.000 0.000 0.260 132 N C 1.077 176.582 175.510 -0.009 0.000 1.254 132 N CA 0.430 53.477 53.050 -0.004 0.000 0.958 132 N CB 0.740 39.225 38.487 -0.003 0.000 1.208 132 N HN 0.282 nan 8.380 nan 0.000 0.532 133 E N -0.028 120.166 120.200 -0.010 0.000 2.038 133 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 133 E C 1.358 177.944 176.600 -0.023 0.000 1.000 133 E CA 1.631 58.023 56.400 -0.014 0.000 0.803 133 E CB -0.266 29.427 29.700 -0.011 0.000 0.750 133 E HN 0.735 nan 8.360 nan 0.000 0.448 134 E N -0.204 119.980 120.200 -0.026 0.000 2.204 134 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 134 E C 1.913 178.471 176.600 -0.070 0.000 0.989 134 E CA 1.105 57.478 56.400 -0.045 0.000 0.824 134 E CB -0.499 29.182 29.700 -0.033 0.000 0.756 134 E HN 0.233 nan 8.360 nan 0.000 0.477 135 S N -1.297 114.378 115.700 -0.042 0.000 2.419 135 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 135 S C 1.789 176.380 174.600 -0.015 0.000 1.016 135 S CA 1.661 59.843 58.200 -0.030 0.000 0.974 135 S CB -0.409 62.794 63.200 0.004 0.000 0.786 135 S HN 0.342 nan 8.310 nan 0.000 0.492 136 T N 1.057 115.598 114.554 -0.023 0.000 3.072 136 T HA 0.120 4.470 4.350 -0.000 0.000 0.266 136 T C 1.485 176.171 174.700 -0.023 0.000 1.127 136 T CA 0.795 62.889 62.100 -0.011 0.000 1.107 136 T CB 0.035 68.893 68.868 -0.016 0.000 0.910 136 T HN 0.458 nan 8.240 nan 0.000 0.513 137 K N 0.134 120.470 120.400 -0.106 0.000 2.324 137 K HA 0.082 4.402 4.320 -0.000 0.000 0.222 137 K C 2.471 178.769 176.600 -0.503 0.000 1.107 137 K CA 0.901 57.093 56.287 -0.158 0.000 0.873 137 K CB 0.045 32.467 32.500 -0.129 0.000 1.270 137 K HN 0.213 nan 8.250 nan 0.000 0.456 138 T N -2.481 111.755 114.554 -0.530 0.000 3.037 138 T HA 0.192 4.542 4.350 -0.000 0.000 0.251 138 T C 1.356 175.590 174.700 -0.777 0.000 1.079 138 T CA 0.652 62.347 62.100 -0.674 0.000 1.067 138 T CB 0.683 69.403 68.868 -0.246 0.000 0.948 138 T HN 0.417 nan 8.240 nan 0.000 0.496 139 G N 2.217 110.604 108.800 -0.689 0.000 2.159 139 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.256 139 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.256 139 G C 0.390 175.250 174.900 -0.067 0.000 0.977 139 G CA 0.150 45.071 45.100 -0.298 0.000 0.652 139 G HN 0.714 nan 8.290 nan 0.000 0.531 140 N N -1.720 116.933 118.700 -0.079 0.000 2.714 140 N HA -0.258 4.481 4.740 -0.000 0.000 0.250 140 N C 1.423 176.961 175.510 0.048 0.000 1.117 140 N CA 0.928 53.976 53.050 -0.003 0.000 0.719 140 N CB -0.886 37.606 38.487 0.009 0.000 1.081 140 N HN 1.405 nan 8.380 nan 0.000 0.557 141 A N 0.132 122.990 122.820 0.064 0.000 2.251 141 A HA 0.505 4.824 4.320 -0.000 0.000 0.209 141 A C 1.549 179.298 177.584 0.276 0.000 1.187 141 A CA 1.262 53.385 52.037 0.145 0.000 0.823 141 A CB -0.201 18.868 19.000 0.114 0.000 0.846 141 A HN 0.908 nan 8.150 nan 0.000 0.486 142 G N -0.281 108.668 108.800 0.247 0.000 2.593 142 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.237 142 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.237 142 G C 0.392 175.470 174.900 0.297 0.000 1.312 142 G CA 0.213 45.451 45.100 0.231 0.000 0.896 142 G HN 1.719 nan 8.290 nan 0.000 0.574 143 S N -0.472 115.322 115.700 0.157 0.000 2.606 143 S HA 0.544 5.014 4.470 -0.000 0.000 0.257 143 S C 0.486 175.030 174.600 -0.093 0.000 1.327 143 S CA 0.483 58.716 58.200 0.055 0.000 0.984 143 S CB 0.863 64.082 63.200 0.032 0.000 0.941 143 S HN 0.832 nan 8.310 nan 0.000 0.576 144 R N 1.214 121.610 120.500 -0.172 0.000 2.233 144 R HA 0.368 4.708 4.340 -0.000 0.000 0.334 144 R C 0.588 176.790 176.300 -0.163 0.000 1.037 144 R CA -0.309 55.604 56.100 -0.312 0.000 0.920 144 R CB 0.439 30.569 30.300 -0.283 0.000 1.137 144 R HN 0.621 nan 8.270 nan 0.000 0.492 145 L N 1.332 122.474 121.223 -0.135 0.000 2.049 145 L HA 0.128 4.468 4.340 -0.000 0.000 0.203 145 L C 0.863 177.690 176.870 -0.072 0.000 1.074 145 L CA 0.914 55.709 54.840 -0.075 0.000 0.749 145 L CB -0.005 42.017 42.059 -0.062 0.000 0.907 145 L HN 0.575 nan 8.230 nan 0.000 0.439 146 A N -1.289 121.487 122.820 -0.074 0.000 2.549 146 A HA 0.597 4.917 4.320 -0.000 0.000 0.297 146 A C -1.030 176.527 177.584 -0.044 0.000 1.061 146 A CA -0.603 51.403 52.037 -0.053 0.000 0.690 146 A CB 1.380 20.355 19.000 -0.041 0.000 1.287 146 A HN 0.355 nan 8.150 nan 0.000 0.402 147 c N -0.612 117.964 118.600 -0.040 0.000 3.318 147 c HA 1.061 5.631 4.570 -0.000 0.000 0.322 147 c C 0.062 174.139 174.090 -0.021 0.000 1.398 147 c CA -0.073 56.235 56.329 -0.035 0.000 1.339 147 c CB 1.241 43.700 42.510 -0.084 0.000 1.668 147 c HN 2.380 nan 8.230 nan 0.000 0.462 148 G N -0.002 108.791 108.800 -0.012 0.000 2.667 148 G HA2 0.592 4.552 3.960 -0.000 0.000 0.294 148 G HA3 0.592 4.552 3.960 -0.000 0.000 0.294 148 G C -1.621 173.273 174.900 -0.011 0.000 1.467 148 G CA -0.458 44.638 45.100 -0.008 0.000 0.852 148 G HN 1.268 nan 8.290 nan 0.000 0.521 149 V N 1.788 121.691 119.914 -0.019 0.000 2.614 149 V HA 0.274 4.394 4.120 -0.000 0.000 0.291 149 V C 0.696 176.764 176.094 -0.043 0.000 1.049 149 V CA -0.240 62.040 62.300 -0.033 0.000 1.038 149 V CB 1.186 32.990 31.823 -0.031 0.000 0.980 149 V HN 0.550 nan 8.190 nan 0.000 0.481 150 I N 4.133 124.652 120.570 -0.084 0.000 2.416 150 I HA 0.476 4.646 4.170 -0.000 0.000 0.288 150 I C 0.902 176.947 176.117 -0.120 0.000 1.051 150 I CA 0.568 61.790 61.300 -0.130 0.000 1.375 150 I CB 0.889 38.714 38.000 -0.293 0.000 1.407 150 I HN 0.753 nan 8.210 nan 0.000 0.516 151 G N 6.515 115.266 108.800 -0.082 0.000 2.533 151 G HA2 0.653 4.613 3.960 -0.000 0.000 0.304 151 G HA3 0.653 4.613 3.960 -0.000 0.000 0.304 151 G C -0.637 174.234 174.900 -0.048 0.000 1.263 151 G CA -0.774 44.291 45.100 -0.058 0.000 0.964 151 G HN 0.457 nan 8.290 nan 0.000 0.479 152 I N 1.224 121.771 120.570 -0.037 0.000 2.556 152 I HA 0.370 4.540 4.170 -0.000 0.000 0.284 152 I C 0.850 176.966 176.117 -0.002 0.000 1.114 152 I CA 0.036 61.324 61.300 -0.020 0.000 1.418 152 I CB 1.179 39.169 38.000 -0.017 0.000 1.394 152 I HN 0.513 nan 8.210 nan 0.000 0.552 153 A N 6.258 129.086 122.820 0.014 0.000 2.350 153 A HA 0.493 4.813 4.320 -0.000 0.000 0.318 153 A C -0.366 177.236 177.584 0.031 0.000 1.132 153 A CA -0.590 51.460 52.037 0.022 0.000 0.811 153 A CB 1.480 20.499 19.000 0.031 0.000 1.313 153 A HN 0.728 nan 8.150 nan 0.000 0.454 154 Q N 0.000 119.818 119.800 0.031 0.000 2.315 154 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 154 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 154 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 154 Q HN 0.000 nan 8.270 nan 0.000 0.481