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 3kh4_1_F DATA FIRST_RESID 1 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.036 0.000 1.274 1 A CA 0.000 52.047 52.037 0.018 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 T N 1.002 115.583 114.554 0.046 0.000 2.851 2 T HA 0.089 4.438 4.350 -0.000 0.000 0.262 2 T C 0.910 175.666 174.700 0.093 0.000 1.043 2 T CA 1.443 63.583 62.100 0.066 0.000 1.140 2 T CB -0.044 68.861 68.868 0.063 0.000 0.872 2 T HN 0.603 nan 8.240 nan 0.000 0.446 3 K N 0.146 120.597 120.400 0.086 0.000 2.340 3 K HA 0.774 5.094 4.320 -0.000 0.000 0.244 3 K C -1.002 175.644 176.600 0.075 0.000 0.973 3 K CA -0.749 55.608 56.287 0.116 0.000 0.828 3 K CB 2.410 34.981 32.500 0.118 0.000 1.226 3 K HN 0.175 nan 8.250 nan 0.000 0.437 4 A N 0.726 123.610 122.820 0.106 0.000 2.583 4 A HA 0.832 5.152 4.320 -0.000 0.000 0.289 4 A C -1.720 175.934 177.584 0.116 0.000 1.151 4 A CA -0.675 51.374 52.037 0.020 0.000 0.695 4 A CB 1.912 20.803 19.000 -0.181 0.000 1.290 4 A HN 0.401 nan 8.150 nan 0.000 0.419 5 V N -1.382 118.560 119.914 0.045 0.000 3.204 5 V HA 0.693 4.813 4.120 -0.000 0.000 0.298 5 V C -1.657 174.470 176.094 0.055 0.000 1.328 5 V CA 0.060 62.417 62.300 0.095 0.000 1.035 5 V CB 1.890 33.722 31.823 0.014 0.000 1.095 5 V HN 2.060 nan 8.190 nan 0.000 0.442 6 C N 4.576 123.932 119.300 0.092 0.000 2.752 6 C HA 0.739 5.199 4.460 -0.000 0.000 0.360 6 C C -1.187 173.822 174.990 0.032 0.000 1.081 6 C CA -0.322 58.729 59.018 0.055 0.000 1.272 6 C CB 0.609 28.418 27.740 0.115 0.000 1.754 6 C HN 0.868 nan 8.230 nan 0.000 0.483 7 V N 7.144 127.059 119.914 0.002 0.000 2.383 7 V HA 0.379 4.499 4.120 -0.000 0.000 0.275 7 V C 0.200 176.290 176.094 -0.007 0.000 1.036 7 V CA -0.207 62.089 62.300 -0.007 0.000 0.889 7 V CB 1.284 33.098 31.823 -0.016 0.000 0.985 7 V HN 0.774 nan 8.190 nan 0.000 0.459 8 L N 6.436 127.657 121.223 -0.003 0.000 2.292 8 L HA 0.581 4.920 4.340 -0.000 0.000 0.284 8 L C 0.225 177.083 176.870 -0.020 0.000 1.065 8 L CA -0.132 54.704 54.840 -0.008 0.000 0.806 8 L CB 0.775 42.841 42.059 0.012 0.000 1.175 8 L HN 0.552 nan 8.230 nan 0.000 0.431 9 K N 1.989 122.372 120.400 -0.029 0.000 2.509 9 K HA 0.842 5.162 4.320 -0.000 0.000 0.266 9 K C -0.538 176.039 176.600 -0.038 0.000 0.987 9 K CA -0.763 55.505 56.287 -0.031 0.000 0.868 9 K CB 2.653 35.136 32.500 -0.028 0.000 1.421 9 K HN 0.722 nan 8.250 nan 0.000 0.444 10 G N -0.083 108.696 108.800 -0.035 0.000 2.550 10 G HA2 0.170 4.130 3.960 -0.000 0.000 0.293 10 G HA3 0.170 4.130 3.960 -0.000 0.000 0.293 10 G C -0.480 174.403 174.900 -0.029 0.000 1.402 10 G CA -0.473 44.604 45.100 -0.038 0.000 0.784 10 G HN 0.371 nan 8.290 nan 0.000 0.482 11 D N -0.142 120.242 120.400 -0.027 0.000 2.178 11 D HA 0.021 4.660 4.640 -0.000 0.000 0.201 11 D C 1.917 178.207 176.300 -0.017 0.000 0.980 11 D CA 1.456 55.445 54.000 -0.019 0.000 0.842 11 D CB -0.334 40.456 40.800 -0.016 0.000 0.948 11 D HN 0.542 nan 8.370 nan 0.000 0.472 12 G N 0.917 109.705 108.800 -0.019 0.000 2.583 12 G HA2 0.141 4.101 3.960 -0.000 0.000 0.275 12 G HA3 0.141 4.101 3.960 -0.000 0.000 0.275 12 G C -1.509 173.380 174.900 -0.019 0.000 1.342 12 G CA -0.413 44.677 45.100 -0.016 0.000 1.030 12 G HN 0.050 nan 8.290 nan 0.000 0.520 13 P HA 0.116 nan 4.420 nan 0.000 0.255 13 P C 0.195 177.478 177.300 -0.029 0.000 1.248 13 P CA -0.144 62.944 63.100 -0.020 0.000 0.807 13 P CB 0.133 31.823 31.700 -0.016 0.000 1.150 14 V N 2.191 122.084 119.914 -0.036 0.000 2.637 14 V HA 0.222 4.342 4.120 -0.000 0.000 0.296 14 V C 0.517 176.586 176.094 -0.042 0.000 1.046 14 V CA 0.291 62.562 62.300 -0.050 0.000 1.066 14 V CB 0.013 31.799 31.823 -0.063 0.000 0.968 14 V HN 0.347 nan 8.190 nan 0.000 0.483 15 Q N 3.119 122.893 119.800 -0.042 0.000 2.666 15 Q HA 0.704 5.043 4.340 -0.000 0.000 0.276 15 Q C -0.722 175.258 176.000 -0.033 0.000 0.952 15 Q CA -0.544 55.239 55.803 -0.033 0.000 0.850 15 Q CB 1.942 30.663 28.738 -0.028 0.000 1.512 15 Q HN 1.013 nan 8.270 nan 0.000 0.395 16 G N 0.764 109.548 108.800 -0.027 0.000 2.430 16 G HA2 0.531 4.491 3.960 -0.000 0.000 0.300 16 G HA3 0.531 4.491 3.960 -0.000 0.000 0.300 16 G C -1.706 173.176 174.900 -0.029 0.000 1.330 16 G CA -0.681 44.400 45.100 -0.031 0.000 0.813 16 G HN 0.537 nan 8.290 nan 0.000 0.487 17 I N 0.587 121.129 120.570 -0.048 0.000 2.533 17 I HA 0.496 4.665 4.170 -0.000 0.000 0.290 17 I C -1.039 175.011 176.117 -0.111 0.000 1.056 17 I CA -0.736 60.526 61.300 -0.063 0.000 1.057 17 I CB 1.852 39.804 38.000 -0.080 0.000 1.240 17 I HN 0.220 nan 8.210 nan 0.000 0.423 18 I N 4.702 125.215 120.570 -0.095 0.000 2.533 18 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 18 I C -0.381 175.588 176.117 -0.247 0.000 1.056 18 I CA -0.641 60.543 61.300 -0.194 0.000 1.057 18 I CB 1.917 39.888 38.000 -0.049 0.000 1.240 18 I HN 0.579 nan 8.210 nan 0.000 0.423 19 N N 4.701 123.036 118.700 -0.609 0.000 2.459 19 N HA 0.739 5.479 4.740 -0.000 0.000 0.288 19 N C -1.345 173.893 175.510 -0.454 0.000 1.186 19 N CA -0.310 52.414 53.050 -0.542 0.000 0.917 19 N CB 1.644 39.423 38.487 -1.181 0.000 1.219 19 N HN 0.220 nan 8.380 nan 0.000 0.525 20 F N -0.134 119.748 119.950 -0.114 0.000 2.588 20 F HA 0.476 5.003 4.527 -0.000 0.000 0.310 20 F C -0.183 175.720 175.800 0.172 0.000 1.082 20 F CA -0.709 57.340 58.000 0.081 0.000 0.929 20 F CB 2.073 41.104 39.000 0.053 0.000 1.254 20 F HN 0.317 nan 8.300 nan 0.000 0.455 21 E N 1.713 122.155 120.200 0.403 0.000 2.291 21 E HA 0.253 4.603 4.350 -0.000 0.000 0.276 21 E C -1.774 174.956 176.600 0.218 0.000 0.896 21 E CA -0.597 55.983 56.400 0.299 0.000 0.774 21 E CB 1.901 31.797 29.700 0.326 0.000 1.227 21 E HN 0.726 nan 8.360 nan 0.000 0.413 22 Q N 4.732 124.631 119.800 0.165 0.000 2.558 22 Q HA 0.254 4.594 4.340 -0.000 0.000 0.252 22 Q C -0.030 176.023 176.000 0.090 0.000 1.015 22 Q CA -0.246 55.630 55.803 0.123 0.000 0.720 22 Q CB 0.859 29.667 28.738 0.117 0.000 1.215 22 Q HN 0.513 nan 8.270 nan 0.000 0.500 23 K N 1.257 121.703 120.400 0.076 0.000 2.097 23 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 23 K C -0.156 176.471 176.600 0.045 0.000 1.049 23 K CA 1.091 57.411 56.287 0.055 0.000 0.933 23 K CB 0.356 32.880 32.500 0.041 0.000 0.717 23 K HN 0.515 nan 8.250 nan 0.000 0.442 24 E N 0.636 120.862 120.200 0.044 0.000 2.171 24 E HA 0.109 4.459 4.350 -0.000 0.000 0.271 24 E C -1.085 175.537 176.600 0.038 0.000 0.916 24 E CA -0.400 56.021 56.400 0.035 0.000 0.774 24 E CB 1.933 31.650 29.700 0.029 0.000 1.128 24 E HN -0.041 nan 8.360 nan 0.000 0.403 25 S N 3.404 119.123 115.700 0.030 0.000 2.593 25 S HA -0.105 4.365 4.470 -0.000 0.000 0.300 25 S C 0.598 175.211 174.600 0.023 0.000 1.267 25 S CA 0.167 58.383 58.200 0.027 0.000 1.065 25 S CB -0.079 63.132 63.200 0.019 0.000 0.807 25 S HN 0.680 nan 8.310 nan 0.000 0.499 26 N N 1.682 120.396 118.700 0.024 0.000 2.732 26 N HA -0.152 4.588 4.740 -0.000 0.000 0.250 26 N C 0.414 175.938 175.510 0.024 0.000 1.097 26 N CA 1.380 54.438 53.050 0.015 0.000 0.812 26 N CB -1.783 36.701 38.487 -0.006 0.000 1.148 26 N HN 0.768 nan 8.380 nan 0.000 0.572 27 G N 0.346 109.168 108.800 0.036 0.000 2.504 27 G HA2 0.490 4.450 3.960 -0.000 0.000 0.257 27 G HA3 0.490 4.450 3.960 -0.000 0.000 0.257 27 G C -2.176 172.759 174.900 0.058 0.000 1.451 27 G CA -0.283 44.841 45.100 0.041 0.000 1.059 27 G HN 0.158 nan 8.290 nan 0.000 0.550 28 P HA 0.466 nan 4.420 nan 0.000 0.281 28 P C -1.103 176.257 177.300 0.100 0.000 1.281 28 P CA -0.530 62.617 63.100 0.078 0.000 0.811 28 P CB 1.854 33.591 31.700 0.062 0.000 1.154 29 V N 0.700 120.689 119.914 0.125 0.000 2.447 29 V HA 0.261 4.381 4.120 -0.000 0.000 0.292 29 V C 0.214 176.407 176.094 0.165 0.000 1.021 29 V CA -0.672 61.730 62.300 0.169 0.000 0.850 29 V CB 1.240 33.197 31.823 0.223 0.000 1.005 29 V HN 0.433 nan 8.190 nan 0.000 0.426 30 K N 3.150 123.649 120.400 0.165 0.000 2.339 30 K HA 0.552 4.872 4.320 -0.000 0.000 0.286 30 K C -0.708 176.033 176.600 0.234 0.000 1.050 30 K CA -0.118 56.269 56.287 0.167 0.000 0.956 30 K CB 1.380 33.947 32.500 0.112 0.000 0.990 30 K HN 0.480 nan 8.250 nan 0.000 0.475 31 V N 4.841 124.846 119.914 0.152 0.000 2.378 31 V HA 0.524 4.643 4.120 -0.000 0.000 0.288 31 V C -0.960 175.224 176.094 0.150 0.000 1.016 31 V CA -0.713 61.553 62.300 -0.057 0.000 0.840 31 V CB 0.373 32.084 31.823 -0.185 0.000 0.994 31 V HN 0.926 nan 8.190 nan 0.000 0.431 32 W N 4.090 125.267 121.300 -0.206 0.000 3.137 32 W HA 0.916 5.576 4.660 -0.000 0.000 0.324 32 W C -0.173 176.283 176.519 -0.105 0.000 1.253 32 W CA 0.043 57.311 57.345 -0.129 0.000 1.183 32 W CB 1.313 30.725 29.460 -0.081 0.000 1.424 32 W HN 0.961 nan 8.180 nan 0.000 0.566 33 G N 0.546 109.206 108.800 -0.233 0.000 2.404 33 G HA2 0.457 4.417 3.960 -0.000 0.000 0.253 33 G HA3 0.457 4.417 3.960 -0.000 0.000 0.253 33 G C -1.478 173.367 174.900 -0.092 0.000 1.253 33 G CA -0.168 44.757 45.100 -0.292 0.000 0.917 33 G HN 1.256 nan 8.290 nan 0.000 0.480 34 S N -0.847 114.795 115.700 -0.097 0.000 2.543 34 S HA 0.710 5.180 4.470 -0.000 0.000 0.273 34 S C -1.216 173.344 174.600 -0.066 0.000 1.152 34 S CA -0.657 57.505 58.200 -0.063 0.000 0.910 34 S CB 0.852 64.033 63.200 -0.032 0.000 1.105 34 S HN 0.773 nan 8.310 nan 0.000 0.465 35 I N 4.127 124.654 120.570 -0.072 0.000 2.646 35 I HA 0.576 4.745 4.170 -0.000 0.000 0.299 35 I C -0.387 175.690 176.117 -0.066 0.000 1.036 35 I CA -0.935 60.325 61.300 -0.067 0.000 1.074 35 I CB 2.300 40.251 38.000 -0.083 0.000 1.258 35 I HN 0.637 nan 8.210 nan 0.000 0.430 36 K N 2.031 122.396 120.400 -0.058 0.000 2.444 36 K HA 0.810 5.130 4.320 -0.000 0.000 0.252 36 K C 0.208 176.773 176.600 -0.059 0.000 0.993 36 K CA -0.814 55.441 56.287 -0.053 0.000 0.847 36 K CB 2.005 34.484 32.500 -0.035 0.000 1.340 36 K HN 0.811 nan 8.250 nan 0.000 0.446 37 G N 0.640 109.409 108.800 -0.051 0.000 2.204 37 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.244 37 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.244 37 G C -0.614 174.244 174.900 -0.070 0.000 1.062 37 G CA -0.065 45.007 45.100 -0.047 0.000 0.798 37 G HN 0.337 nan 8.290 nan 0.000 0.496 38 L N 0.732 121.902 121.223 -0.088 0.000 2.330 38 L HA 0.664 5.004 4.340 -0.000 0.000 0.271 38 L C 1.121 177.993 176.870 0.002 0.000 1.013 38 L CA -0.809 53.942 54.840 -0.147 0.000 0.816 38 L CB 1.810 43.683 42.059 -0.310 0.000 1.287 38 L HN 0.272 nan 8.230 nan 0.000 0.435 39 T N -1.152 113.481 114.554 0.131 0.000 2.870 39 T HA 0.110 4.460 4.350 -0.000 0.000 0.300 39 T C 0.022 174.863 174.700 0.235 0.000 0.989 39 T CA -0.665 61.546 62.100 0.186 0.000 1.139 39 T CB 0.750 69.736 68.868 0.196 0.000 0.920 39 T HN 0.626 nan 8.240 nan 0.000 0.537 40 E N 1.644 121.912 120.200 0.114 0.000 2.604 40 E HA 0.280 4.630 4.350 -0.000 0.000 0.267 40 E C 0.964 177.616 176.600 0.087 0.000 0.970 40 E CA 1.032 57.483 56.400 0.085 0.000 0.956 40 E CB -0.482 29.244 29.700 0.044 0.000 0.939 40 E HN 1.129 nan 8.360 nan 0.000 0.465 41 G N 2.070 110.914 108.800 0.073 0.000 2.428 41 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.202 41 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.202 41 G C -1.071 173.846 174.900 0.028 0.000 1.247 41 G CA -0.439 44.675 45.100 0.022 0.000 1.020 41 G HN 0.577 nan 8.290 nan 0.000 0.529 42 L N 1.517 122.693 121.223 -0.079 0.000 2.375 42 L HA 0.684 5.024 4.340 -0.000 0.000 0.271 42 L C 0.440 177.156 176.870 -0.256 0.000 1.107 42 L CA -0.370 54.430 54.840 -0.068 0.000 0.806 42 L CB 1.295 43.325 42.059 -0.048 0.000 1.146 42 L HN 0.626 nan 8.230 nan 0.000 0.447 43 H N 1.049 120.133 119.070 0.024 0.000 2.856 43 H HA 0.298 4.854 4.556 -0.000 0.000 0.355 43 H C -0.173 175.197 175.328 0.070 0.000 1.079 43 H CA -0.709 55.373 56.048 0.057 0.000 1.240 43 H CB 1.891 31.684 29.762 0.052 0.000 1.701 43 H HN 0.750 nan 8.280 nan 0.000 0.527 44 G N 1.183 110.100 108.800 0.194 0.000 2.554 44 G HA2 0.253 4.213 3.960 -0.000 0.000 0.238 44 G HA3 0.253 4.213 3.960 -0.000 0.000 0.238 44 G C -1.059 173.857 174.900 0.027 0.000 1.259 44 G CA 0.157 45.288 45.100 0.052 0.000 0.843 44 G HN 0.380 nan 8.290 nan 0.000 0.582 45 F N 1.509 121.093 119.950 -0.610 0.000 2.991 45 F HA 0.441 4.968 4.527 -0.000 0.000 0.355 45 F C -0.724 174.827 175.800 -0.415 0.000 1.262 45 F CA -0.822 56.968 58.000 -0.350 0.000 1.127 45 F CB 0.950 39.890 39.000 -0.100 0.000 1.447 45 F HN 0.661 nan 8.300 nan 0.000 0.584 46 H N 2.892 121.903 119.070 -0.099 0.000 2.980 46 H HA 0.686 5.242 4.556 -0.000 0.000 0.367 46 H C -1.295 173.966 175.328 -0.112 0.000 1.206 46 H CA -1.444 54.526 56.048 -0.130 0.000 1.126 46 H CB 2.187 31.784 29.762 -0.275 0.000 1.838 46 H HN 0.237 nan 8.280 nan 0.000 0.552 47 V N 2.776 122.731 119.914 0.067 0.000 2.432 47 V HA 0.118 4.238 4.120 -0.000 0.000 0.275 47 V C 0.215 176.364 176.094 0.091 0.000 1.043 47 V CA -0.287 62.054 62.300 0.069 0.000 0.925 47 V CB 0.261 32.120 31.823 0.061 0.000 0.985 47 V HN 0.721 nan 8.190 nan 0.000 0.466 48 H N 2.440 121.463 119.070 -0.077 0.000 2.559 48 H HA 0.262 4.818 4.556 -0.000 0.000 0.343 48 H C 0.797 176.028 175.328 -0.163 0.000 1.209 48 H CA -0.559 55.440 56.048 -0.082 0.000 1.287 48 H CB 2.158 31.877 29.762 -0.070 0.000 1.650 48 H HN 0.708 nan 8.280 nan 0.000 0.567 49 E N 0.822 120.930 120.200 -0.154 0.000 2.077 49 E HA -0.101 4.248 4.350 -0.000 0.000 0.193 49 E C -0.475 175.872 176.600 -0.421 0.000 0.989 49 E CA 1.125 57.268 56.400 -0.428 0.000 0.800 49 E CB 0.287 29.456 29.700 -0.886 0.000 0.746 49 E HN 0.204 nan 8.360 nan 0.000 0.452 50 F N -1.141 118.804 119.950 -0.009 0.000 2.522 50 F HA 0.430 4.957 4.527 -0.000 0.000 0.324 50 F C 0.972 176.736 175.800 -0.061 0.000 1.077 50 F CA -1.147 56.828 58.000 -0.041 0.000 0.944 50 F CB 1.661 40.655 39.000 -0.011 0.000 1.175 50 F HN -0.166 nan 8.300 nan 0.000 0.468 51 G N 0.906 109.790 108.800 0.140 0.000 3.530 51 G HA2 0.036 3.996 3.960 -0.000 0.000 0.269 51 G HA3 0.036 3.996 3.960 -0.000 0.000 0.269 51 G C -0.487 174.432 174.900 0.031 0.000 1.314 51 G CA -0.113 45.008 45.100 0.035 0.000 1.441 51 G HN 0.476 nan 8.290 nan 0.000 0.595 52 D N 0.186 120.628 120.400 0.069 0.000 2.233 52 D HA 0.205 4.845 4.640 -0.000 0.000 0.240 52 D C 0.080 176.389 176.300 0.015 0.000 1.074 52 D CA -0.313 53.704 54.000 0.029 0.000 0.838 52 D CB 0.834 41.659 40.800 0.042 0.000 1.124 52 D HN 0.148 nan 8.370 nan 0.000 0.475 53 N N 1.908 120.604 118.700 -0.008 0.000 2.299 53 N HA 0.019 4.759 4.740 -0.000 0.000 0.246 53 N C 0.812 176.313 175.510 -0.016 0.000 1.254 53 N CA -0.094 52.947 53.050 -0.016 0.000 0.879 53 N CB 0.904 39.376 38.487 -0.025 0.000 1.214 53 N HN 0.307 nan 8.380 nan 0.000 0.510 54 T N 0.825 115.370 114.554 -0.014 0.000 2.635 54 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 54 T C 1.175 175.868 174.700 -0.013 0.000 1.040 54 T CA 1.254 63.344 62.100 -0.017 0.000 1.156 54 T CB 0.016 68.873 68.868 -0.020 0.000 0.863 54 T HN 0.281 nan 8.240 nan 0.000 0.430 55 A N 0.908 123.723 122.820 -0.008 0.000 3.158 55 A HA 0.656 4.976 4.320 -0.000 0.000 0.319 55 A C 1.126 178.705 177.584 -0.009 0.000 1.204 55 A CA 0.057 52.090 52.037 -0.006 0.000 0.992 55 A CB -0.792 18.209 19.000 0.000 0.000 1.110 55 A HN 0.701 nan 8.150 nan 0.000 0.519 56 G N -0.065 108.726 108.800 -0.016 0.000 2.582 56 G HA2 -0.362 3.597 3.960 -0.000 0.000 0.288 56 G HA3 -0.362 3.597 3.960 -0.000 0.000 0.288 56 G C 1.144 176.023 174.900 -0.035 0.000 1.247 56 G CA 0.369 45.454 45.100 -0.025 0.000 0.972 56 G HN 0.972 nan 8.290 nan 0.000 0.557 57 c N 0.610 119.179 118.600 -0.052 0.000 2.495 57 c HA 0.168 4.738 4.570 -0.000 0.000 0.275 57 c C 3.121 177.170 174.090 -0.069 0.000 1.392 57 c CA 1.787 58.065 56.329 -0.085 0.000 1.766 57 c CB -1.447 40.983 42.510 -0.132 0.000 1.933 57 c HN 0.863 nan 8.230 nan 0.000 0.519 58 T N 0.726 115.263 114.554 -0.027 0.000 2.881 58 T HA -0.139 4.211 4.350 -0.000 0.000 0.270 58 T C 1.799 176.527 174.700 0.045 0.000 1.068 58 T CA 1.670 63.777 62.100 0.012 0.000 1.131 58 T CB -0.346 68.536 68.868 0.023 0.000 0.871 58 T HN 0.577 nan 8.240 nan 0.000 0.479 59 S N 1.872 117.594 115.700 0.037 0.000 2.419 59 S HA 0.008 4.478 4.470 -0.000 0.000 0.233 59 S C 2.605 177.292 174.600 0.146 0.000 1.016 59 S CA 0.740 58.983 58.200 0.071 0.000 0.974 59 S CB -0.605 62.615 63.200 0.034 0.000 0.786 59 S HN 0.677 nan 8.310 nan 0.000 0.492 60 A N 1.307 124.184 122.820 0.095 0.000 1.986 60 A HA 0.326 4.646 4.320 -0.000 0.000 0.220 60 A C 1.553 179.249 177.584 0.187 0.000 1.171 60 A CA 1.402 53.508 52.037 0.116 0.000 0.640 60 A CB -1.240 17.726 19.000 -0.058 0.000 0.811 60 A HN 1.021 nan 8.150 nan 0.000 0.451 61 G N -1.540 107.380 108.800 0.201 0.000 2.632 61 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.224 61 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.224 61 G C -2.531 172.490 174.900 0.203 0.000 1.341 61 G CA -0.212 44.996 45.100 0.180 0.000 0.880 61 G HN 0.604 nan 8.290 nan 0.000 0.566 62 P HA 0.237 nan 4.420 nan 0.000 0.279 62 P C -0.008 177.254 177.300 -0.063 0.000 1.282 62 P CA -0.359 62.776 63.100 0.057 0.000 0.788 62 P CB 0.252 31.924 31.700 -0.047 0.000 1.139 63 H N -0.906 117.928 119.070 -0.393 0.000 2.972 63 H HA -0.018 4.537 4.556 -0.000 0.000 0.343 63 H C -0.014 175.153 175.328 -0.269 0.000 1.054 63 H CA -0.292 55.488 56.048 -0.448 0.000 1.412 63 H CB 0.040 29.647 29.762 -0.259 0.000 1.385 63 H HN 0.297 nan 8.280 nan 0.000 0.600 64 F N 3.853 123.673 119.950 -0.218 0.000 2.538 64 F HA -0.017 4.510 4.527 -0.000 0.000 0.382 64 F C 0.152 175.828 175.800 -0.205 0.000 1.069 64 F CA -0.484 57.393 58.000 -0.205 0.000 1.138 64 F CB -0.315 38.602 39.000 -0.138 0.000 1.068 64 F HN 0.438 nan 8.300 nan 0.000 0.556 65 N N 8.249 126.662 118.700 -0.478 0.000 2.725 65 N HA 0.312 5.052 4.740 -0.000 0.000 0.248 65 N C -2.234 172.992 175.510 -0.473 0.000 1.402 65 N CA -1.555 51.165 53.050 -0.550 0.000 0.766 65 N CB 0.845 38.934 38.487 -0.664 0.000 1.223 65 N HN 0.250 nan 8.380 nan 0.000 0.515 66 P HA 0.058 nan 4.420 nan 0.000 0.227 66 P C 0.677 177.840 177.300 -0.229 0.000 1.161 66 P CA 0.539 63.408 63.100 -0.385 0.000 0.788 66 P CB 0.557 31.973 31.700 -0.473 0.000 0.822 67 L N -0.920 120.159 121.223 -0.240 0.000 2.629 67 L HA 0.232 4.572 4.340 -0.000 0.000 0.230 67 L C 0.637 177.450 176.870 -0.094 0.000 1.151 67 L CA -0.061 54.704 54.840 -0.125 0.000 0.924 67 L CB -0.781 41.219 42.059 -0.098 0.000 1.137 67 L HN -0.226 nan 8.230 nan 0.000 0.457 68 S N 0.453 116.082 115.700 -0.120 0.000 3.581 68 S HA -0.151 4.319 4.470 -0.000 0.000 0.354 68 S C 0.719 175.300 174.600 -0.031 0.000 1.059 68 S CA 0.528 58.679 58.200 -0.083 0.000 1.060 68 S CB -1.057 62.109 63.200 -0.056 0.000 0.908 68 S HN 0.406 nan 8.310 nan 0.000 0.475 69 R N 1.255 121.758 120.500 0.006 0.000 2.531 69 R HA 0.419 4.759 4.340 -0.000 0.000 0.260 69 R C 0.698 177.085 176.300 0.145 0.000 1.144 69 R CA -0.486 55.647 56.100 0.055 0.000 1.171 69 R CB 0.313 30.637 30.300 0.041 0.000 1.199 69 R HN 0.239 nan 8.270 nan 0.000 0.594 70 K N 1.050 121.477 120.400 0.046 0.000 2.118 70 K HA 0.125 4.445 4.320 -0.000 0.000 0.264 70 K C 0.131 176.562 176.600 -0.282 0.000 1.000 70 K CA -0.601 55.683 56.287 -0.006 0.000 0.929 70 K CB 0.593 33.069 32.500 -0.040 0.000 1.021 70 K HN 0.508 nan 8.250 nan 0.000 0.463 71 H N -0.380 118.325 119.070 -0.608 0.000 2.871 71 H HA 0.268 4.824 4.556 -0.000 0.000 0.355 71 H C 0.120 175.181 175.328 -0.445 0.000 1.092 71 H CA 1.314 56.787 56.048 -0.959 0.000 1.420 71 H CB 0.594 29.931 29.762 -0.708 0.000 1.400 71 H HN 0.749 nan 8.280 nan 0.000 0.604 72 G N 1.449 109.607 108.800 -1.070 0.000 2.682 72 G HA2 0.483 4.443 3.960 -0.000 0.000 0.303 72 G HA3 0.483 4.443 3.960 -0.000 0.000 0.303 72 G C -0.449 174.108 174.900 -0.570 0.000 1.341 72 G CA -0.521 44.203 45.100 -0.626 0.000 0.784 72 G HN 0.890 nan 8.290 nan 0.000 0.497 73 G N -0.742 107.905 108.800 -0.256 0.000 2.562 73 G HA2 0.551 4.511 3.960 -0.000 0.000 0.275 73 G HA3 0.551 4.511 3.960 -0.000 0.000 0.275 73 G C -0.963 173.894 174.900 -0.072 0.000 1.196 73 G CA -0.755 44.275 45.100 -0.116 0.000 0.908 73 G HN 0.376 nan 8.290 nan 0.000 0.524 74 P HA -0.003 nan 4.420 nan 0.000 0.220 74 P C 1.108 178.417 177.300 0.014 0.000 1.152 74 P CA 1.123 64.239 63.100 0.027 0.000 0.812 74 P CB 0.375 32.120 31.700 0.075 0.000 0.792 75 K N -0.764 119.640 120.400 0.008 0.000 2.426 75 K HA 0.069 4.388 4.320 -0.000 0.000 0.193 75 K C 0.493 177.086 176.600 -0.011 0.000 1.028 75 K CA -0.011 56.280 56.287 0.005 0.000 1.047 75 K CB -0.086 32.419 32.500 0.009 0.000 0.821 75 K HN 0.186 nan 8.250 nan 0.000 0.513 76 D N 1.455 121.836 120.400 -0.031 0.000 2.368 76 D HA -0.053 4.587 4.640 -0.000 0.000 0.240 76 D C 0.925 177.201 176.300 -0.041 0.000 1.169 76 D CA 0.396 54.368 54.000 -0.046 0.000 0.906 76 D CB 1.217 41.968 40.800 -0.082 0.000 1.187 76 D HN 0.078 nan 8.370 nan 0.000 0.435 77 E N 0.675 120.852 120.200 -0.038 0.000 2.057 77 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 77 E C -0.031 176.545 176.600 -0.039 0.000 0.969 77 E CA 0.197 56.581 56.400 -0.028 0.000 0.812 77 E CB 0.235 29.923 29.700 -0.019 0.000 0.777 77 E HN 0.306 nan 8.360 nan 0.000 0.455 78 E N 1.531 121.699 120.200 -0.053 0.000 2.081 78 E HA 0.011 4.361 4.350 -0.000 0.000 0.270 78 E C -0.720 175.809 176.600 -0.119 0.000 1.180 78 E CA 0.044 56.404 56.400 -0.068 0.000 0.926 78 E CB -0.076 29.586 29.700 -0.062 0.000 1.035 78 E HN 0.170 nan 8.360 nan 0.000 0.418 79 R N 2.215 122.647 120.500 -0.113 0.000 2.734 79 R HA 0.421 4.761 4.340 -0.000 0.000 0.271 79 R C -0.890 175.367 176.300 -0.072 0.000 1.021 79 R CA -0.931 55.061 56.100 -0.180 0.000 0.893 79 R CB 0.705 30.918 30.300 -0.145 0.000 1.244 79 R HN 0.393 nan 8.270 nan 0.000 0.464 80 H N 0.202 119.205 119.070 -0.111 0.000 2.652 80 H HA 0.084 4.640 4.556 -0.000 0.000 0.349 80 H C 1.124 176.382 175.328 -0.116 0.000 1.099 80 H CA -0.694 55.290 56.048 -0.106 0.000 1.417 80 H CB 1.795 31.549 29.762 -0.013 0.000 1.457 80 H HN 0.295 nan 8.280 nan 0.000 0.568 81 V N 3.096 122.941 119.914 -0.115 0.000 2.439 81 V HA -0.255 3.865 4.120 -0.000 0.000 0.253 81 V C 2.204 178.321 176.094 0.040 0.000 1.074 81 V CA 2.324 64.526 62.300 -0.164 0.000 1.076 81 V CB -0.607 30.898 31.823 -0.531 0.000 0.664 81 V HN 1.070 nan 8.190 nan 0.000 0.461 82 G N -0.902 107.965 108.800 0.112 0.000 3.088 82 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.212 82 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.212 82 G C 0.075 175.096 174.900 0.201 0.000 1.173 82 G CA -0.152 45.068 45.100 0.201 0.000 0.779 82 G HN 0.451 nan 8.290 nan 0.000 0.540 83 D N 0.982 121.507 120.400 0.208 0.000 2.422 83 D HA 0.215 4.855 4.640 -0.000 0.000 0.227 83 D C 1.009 177.448 176.300 0.231 0.000 1.190 83 D CA -0.108 54.050 54.000 0.262 0.000 0.905 83 D CB 1.423 42.254 40.800 0.053 0.000 1.034 83 D HN 0.108 nan 8.370 nan 0.000 0.507 84 L N 1.471 122.875 121.223 0.302 0.000 2.685 84 L HA 0.206 4.546 4.340 -0.000 0.000 0.233 84 L C 1.676 178.710 176.870 0.272 0.000 1.173 84 L CA -0.279 54.719 54.840 0.263 0.000 0.961 84 L CB -0.321 41.917 42.059 0.298 0.000 1.217 84 L HN 0.526 nan 8.230 nan 0.000 0.478 85 G N 1.200 110.165 108.800 0.275 0.000 2.596 85 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.304 85 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.304 85 G C 0.068 175.088 174.900 0.200 0.000 1.189 85 G CA 0.019 45.251 45.100 0.221 0.000 0.986 85 G HN 0.380 nan 8.290 nan 0.000 0.548 86 N N -0.189 118.590 118.700 0.131 0.000 2.381 86 N HA 0.656 5.396 4.740 -0.000 0.000 0.294 86 N C -0.195 175.312 175.510 -0.004 0.000 1.216 86 N CA 0.249 53.350 53.050 0.084 0.000 0.803 86 N CB 2.426 40.949 38.487 0.061 0.000 1.372 86 N HN 1.289 nan 8.380 nan 0.000 0.500 87 V N -2.206 117.675 119.914 -0.054 0.000 3.074 87 V HA 0.743 4.862 4.120 -0.000 0.000 0.314 87 V C -0.317 175.759 176.094 -0.030 0.000 1.117 87 V CA -0.476 61.737 62.300 -0.146 0.000 1.014 87 V CB 1.735 33.323 31.823 -0.392 0.000 1.057 87 V HN 0.565 nan 8.190 nan 0.000 0.438 88 T N 2.477 117.008 114.554 -0.038 0.000 2.812 88 T HA 0.796 5.146 4.350 -0.000 0.000 0.282 88 T C -0.110 174.599 174.700 0.015 0.000 0.990 88 T CA 0.108 62.215 62.100 0.012 0.000 0.960 88 T CB 1.338 70.204 68.868 -0.003 0.000 0.948 88 T HN 1.373 nan 8.240 nan 0.000 0.438 89 A N 3.170 126.029 122.820 0.066 0.000 2.290 89 A HA 0.588 4.908 4.320 -0.000 0.000 0.310 89 A C 0.261 177.864 177.584 0.031 0.000 1.202 89 A CA -0.662 51.401 52.037 0.044 0.000 0.837 89 A CB 0.187 19.241 19.000 0.089 0.000 1.139 89 A HN 0.784 nan 8.150 nan 0.000 0.509 90 D N 1.152 121.559 120.400 0.011 0.000 2.404 90 D HA -0.089 4.551 4.640 -0.000 0.000 0.229 90 D C 1.350 177.660 176.300 0.016 0.000 1.292 90 D CA 0.380 54.385 54.000 0.009 0.000 0.887 90 D CB 0.628 41.429 40.800 0.001 0.000 1.246 90 D HN 0.498 nan 8.370 nan 0.000 0.524 91 K N 0.544 120.951 120.400 0.011 0.000 2.020 91 K HA -0.183 4.137 4.320 -0.000 0.000 0.212 91 K C 1.043 177.650 176.600 0.011 0.000 1.050 91 K CA 1.553 57.847 56.287 0.012 0.000 0.929 91 K CB -0.319 32.185 32.500 0.008 0.000 0.714 91 K HN 0.407 nan 8.250 nan 0.000 0.443 92 D N -0.823 119.581 120.400 0.006 0.000 2.378 92 D HA 0.028 4.668 4.640 -0.000 0.000 0.227 92 D C 0.953 177.253 176.300 -0.001 0.000 1.012 92 D CA 0.867 54.869 54.000 0.002 0.000 0.905 92 D CB -0.050 40.749 40.800 -0.001 0.000 0.895 92 D HN 0.472 nan 8.370 nan 0.000 0.532 93 G N -0.168 108.634 108.800 0.003 0.000 2.155 93 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 93 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 93 G C 0.345 175.229 174.900 -0.027 0.000 0.983 93 G CA 0.335 45.432 45.100 -0.006 0.000 0.676 93 G HN 0.331 nan 8.290 nan 0.000 0.528 94 V N 0.750 120.651 119.914 -0.022 0.000 2.498 94 V HA 0.690 4.810 4.120 -0.000 0.000 0.279 94 V C 0.720 176.793 176.094 -0.035 0.000 1.048 94 V CA 0.017 62.298 62.300 -0.031 0.000 0.967 94 V CB 1.518 33.328 31.823 -0.021 0.000 0.988 94 V HN 1.094 nan 8.190 nan 0.000 0.473 95 A N 3.649 126.435 122.820 -0.057 0.000 2.287 95 A HA 0.572 4.892 4.320 -0.000 0.000 0.317 95 A C -0.414 177.128 177.584 -0.070 0.000 1.220 95 A CA -0.613 51.384 52.037 -0.066 0.000 0.835 95 A CB 0.416 19.356 19.000 -0.099 0.000 1.180 95 A HN 0.755 nan 8.150 nan 0.000 0.500 96 D N 2.840 123.211 120.400 -0.049 0.000 2.441 96 D HA 0.281 4.920 4.640 -0.000 0.000 0.221 96 D C -0.056 176.219 176.300 -0.042 0.000 1.156 96 D CA 0.263 54.246 54.000 -0.028 0.000 0.896 96 D CB 1.273 42.072 40.800 -0.000 0.000 1.028 96 D HN 0.214 nan 8.370 nan 0.000 0.509 97 V N 1.864 121.735 119.914 -0.073 0.000 2.637 97 V HA 0.276 4.396 4.120 -0.000 0.000 0.296 97 V C 0.620 176.723 176.094 0.015 0.000 1.046 97 V CA 0.301 62.534 62.300 -0.110 0.000 1.066 97 V CB 1.426 33.119 31.823 -0.216 0.000 0.968 97 V HN 0.484 nan 8.190 nan 0.000 0.483 98 S N 5.677 121.382 115.700 0.009 0.000 2.616 98 S HA 0.659 5.128 4.470 -0.000 0.000 0.276 98 S C -1.307 173.318 174.600 0.042 0.000 1.159 98 S CA -0.535 57.709 58.200 0.074 0.000 1.000 98 S CB 0.395 63.626 63.200 0.052 0.000 1.117 98 S HN 0.537 nan 8.310 nan 0.000 0.464 99 I N 3.280 123.891 120.570 0.068 0.000 2.692 99 I HA 0.436 4.605 4.170 -0.000 0.000 0.293 99 I C -0.540 175.623 176.117 0.077 0.000 1.200 99 I CA -0.649 60.691 61.300 0.066 0.000 1.036 99 I CB 2.397 40.453 38.000 0.093 0.000 1.258 99 I HN 0.532 nan 8.210 nan 0.000 0.421 100 E N 3.466 123.705 120.200 0.065 0.000 2.191 100 E HA 0.517 4.867 4.350 -0.000 0.000 0.274 100 E C -1.565 175.086 176.600 0.085 0.000 0.948 100 E CA -0.572 55.871 56.400 0.072 0.000 0.802 100 E CB 2.883 32.612 29.700 0.049 0.000 1.137 100 E HN 0.537 nan 8.360 nan 0.000 0.397 101 D N -0.413 120.047 120.400 0.101 0.000 2.803 101 D HA 0.160 4.800 4.640 -0.000 0.000 0.218 101 D C -0.774 175.594 176.300 0.112 0.000 1.245 101 D CA -0.348 53.717 54.000 0.108 0.000 0.821 101 D CB 1.321 42.201 40.800 0.134 0.000 1.626 101 D HN 0.239 nan 8.370 nan 0.000 0.487 102 S N 0.957 116.717 115.700 0.100 0.000 2.819 102 S HA 0.160 4.630 4.470 -0.000 0.000 0.249 102 S C 1.047 175.715 174.600 0.114 0.000 1.030 102 S CA -0.324 57.935 58.200 0.098 0.000 1.052 102 S CB 0.571 63.812 63.200 0.070 0.000 1.017 102 S HN 0.287 nan 8.310 nan 0.000 0.576 103 V N 2.688 122.682 119.914 0.133 0.000 2.446 103 V HA 0.149 4.268 4.120 -0.000 0.000 0.244 103 V C 1.358 177.607 176.094 0.259 0.000 1.039 103 V CA 0.975 63.382 62.300 0.178 0.000 1.045 103 V CB -0.366 31.529 31.823 0.120 0.000 0.681 103 V HN 0.727 nan 8.190 nan 0.000 0.459 104 I N -1.744 118.954 120.570 0.212 0.000 2.945 104 I HA 0.532 4.702 4.170 -0.000 0.000 0.292 104 I C 0.028 176.277 176.117 0.219 0.000 1.093 104 I CA 0.330 61.775 61.300 0.242 0.000 1.336 104 I CB 1.216 39.356 38.000 0.233 0.000 1.435 104 I HN 0.102 nan 8.210 nan 0.000 0.593 105 S N 2.356 118.182 115.700 0.211 0.000 2.570 105 S HA 0.515 4.985 4.470 -0.000 0.000 0.270 105 S C 0.144 174.811 174.600 0.112 0.000 1.149 105 S CA -0.852 57.439 58.200 0.151 0.000 0.837 105 S CB 1.761 65.039 63.200 0.130 0.000 1.124 105 S HN 0.709 nan 8.310 nan 0.000 0.465 106 L N 1.971 123.242 121.223 0.080 0.000 2.529 106 L HA 0.256 4.596 4.340 -0.000 0.000 0.223 106 L C 0.780 177.666 176.870 0.027 0.000 1.113 106 L CA 0.166 55.026 54.840 0.033 0.000 0.861 106 L CB -0.087 41.994 42.059 0.036 0.000 1.012 106 L HN 0.665 nan 8.230 nan 0.000 0.461 107 S N -1.391 114.336 115.700 0.044 0.000 2.745 107 S HA 0.850 5.319 4.470 -0.000 0.000 0.306 107 S C 0.159 174.787 174.600 0.047 0.000 1.137 107 S CA -0.133 58.089 58.200 0.036 0.000 0.900 107 S CB 2.324 65.541 63.200 0.028 0.000 1.176 107 S HN 0.278 nan 8.310 nan 0.000 0.520 108 G N 1.125 109.947 108.800 0.037 0.000 2.741 108 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.222 108 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.222 108 G C -0.401 174.546 174.900 0.080 0.000 1.364 108 G CA 0.309 45.429 45.100 0.034 0.000 0.866 108 G HN 1.255 nan 8.290 nan 0.000 0.555 109 D N -1.989 118.469 120.400 0.097 0.000 2.340 109 D HA 0.185 4.824 4.640 -0.000 0.000 0.217 109 D C 1.117 177.644 176.300 0.379 0.000 1.081 109 D CA 0.673 54.785 54.000 0.187 0.000 0.842 109 D CB -0.123 40.765 40.800 0.146 0.000 0.934 109 D HN 0.720 nan 8.370 nan 0.000 0.511 110 H N -0.496 118.656 119.070 0.138 0.000 2.517 110 H HA 0.185 4.740 4.556 -0.000 0.000 0.282 110 H C 0.272 175.748 175.328 0.247 0.000 1.023 110 H CA -0.791 55.388 56.048 0.218 0.000 1.169 110 H CB 0.263 30.101 29.762 0.127 0.000 1.454 110 H HN 0.220 nan 8.280 nan 0.000 0.556 111 C N 2.576 122.029 119.300 0.255 0.000 2.590 111 C HA 0.009 4.469 4.460 -0.000 0.000 0.411 111 C C 1.982 176.975 174.990 0.005 0.000 1.420 111 C CA -0.153 58.929 59.018 0.108 0.000 1.643 111 C CB -1.444 26.328 27.740 0.054 0.000 2.528 111 C HN 0.686 nan 8.230 nan 0.000 0.606 112 I N 4.422 124.950 120.570 -0.071 0.000 4.018 112 I HA 0.388 4.558 4.170 -0.000 0.000 0.337 112 I C 0.460 176.415 176.117 -0.269 0.000 1.327 112 I CA -0.233 60.924 61.300 -0.238 0.000 1.100 112 I CB -0.328 37.579 38.000 -0.155 0.000 1.025 112 I HN 0.500 nan 8.210 nan 0.000 0.396 113 I N 3.603 124.051 120.570 -0.202 0.000 2.598 113 I HA 0.189 4.359 4.170 -0.000 0.000 0.284 113 I C 1.405 177.421 176.117 -0.168 0.000 1.140 113 I CA 1.360 62.544 61.300 -0.193 0.000 1.420 113 I CB 0.623 38.543 38.000 -0.133 0.000 1.387 113 I HN 0.576 nan 8.210 nan 0.000 0.553 114 G N 5.172 113.876 108.800 -0.161 0.000 2.157 114 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.239 114 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.239 114 G C 0.198 175.025 174.900 -0.123 0.000 0.982 114 G CA -0.505 44.524 45.100 -0.118 0.000 0.650 114 G HN 0.590 nan 8.290 nan 0.000 0.527 115 R N -0.048 120.344 120.500 -0.181 0.000 2.832 115 R HA 0.633 4.973 4.340 -0.000 0.000 0.271 115 R C -0.416 175.803 176.300 -0.134 0.000 0.996 115 R CA -0.542 55.448 56.100 -0.184 0.000 0.977 115 R CB 1.151 31.234 30.300 -0.362 0.000 1.168 115 R HN 0.114 nan 8.270 nan 0.000 0.482 116 T N 2.288 116.793 114.554 -0.082 0.000 2.869 116 T HA 0.202 4.552 4.350 -0.000 0.000 0.295 116 T C -0.319 174.343 174.700 -0.064 0.000 0.987 116 T CA -0.415 61.643 62.100 -0.071 0.000 1.109 116 T CB 0.644 69.471 68.868 -0.069 0.000 0.932 116 T HN 0.160 nan 8.240 nan 0.000 0.518 117 L N 4.948 126.126 121.223 -0.074 0.000 2.307 117 L HA 0.695 5.035 4.340 -0.000 0.000 0.282 117 L C -0.955 175.847 176.870 -0.114 0.000 1.051 117 L CA -0.200 54.587 54.840 -0.087 0.000 0.804 117 L CB 1.065 43.095 42.059 -0.049 0.000 1.197 117 L HN 0.439 nan 8.230 nan 0.000 0.431 118 V N 5.200 125.038 119.914 -0.126 0.000 2.760 118 V HA 0.532 4.652 4.120 -0.000 0.000 0.309 118 V C -0.819 175.265 176.094 -0.018 0.000 1.077 118 V CA -0.778 61.437 62.300 -0.142 0.000 0.910 118 V CB 2.006 33.635 31.823 -0.324 0.000 1.008 118 V HN 0.593 nan 8.190 nan 0.000 0.424 119 V N 4.219 124.140 119.914 0.011 0.000 2.581 119 V HA 0.648 4.768 4.120 -0.000 0.000 0.303 119 V C -0.651 175.470 176.094 0.045 0.000 1.041 119 V CA -0.124 62.276 62.300 0.167 0.000 0.907 119 V CB 1.675 33.601 31.823 0.171 0.000 0.994 119 V HN 0.942 nan 8.190 nan 0.000 0.442 120 H N 3.034 122.188 119.070 0.141 0.000 2.737 120 H HA 0.352 4.908 4.556 -0.000 0.000 0.358 120 H C 0.467 175.952 175.328 0.262 0.000 1.187 120 H CA -0.115 56.035 56.048 0.170 0.000 1.221 120 H CB 2.311 32.188 29.762 0.192 0.000 1.799 120 H HN 0.844 nan 8.280 nan 0.000 0.568 121 E N 1.035 121.440 120.200 0.341 0.000 2.031 121 E HA -0.116 4.233 4.350 -0.000 0.000 0.193 121 E C -0.234 176.511 176.600 0.241 0.000 0.994 121 E CA 1.370 57.937 56.400 0.277 0.000 0.800 121 E CB 0.360 30.163 29.700 0.173 0.000 0.752 121 E HN 0.428 nan 8.360 nan 0.000 0.447 122 K N -0.808 119.677 120.400 0.140 0.000 2.307 122 K HA 0.591 4.911 4.320 -0.000 0.000 0.239 122 K C -0.744 175.830 176.600 -0.045 0.000 1.083 122 K CA -0.639 55.627 56.287 -0.034 0.000 0.913 122 K CB 1.028 33.530 32.500 0.003 0.000 1.322 122 K HN 0.018 nan 8.250 nan 0.000 0.514 123 A N 1.306 124.079 122.820 -0.078 0.000 2.425 123 A HA 0.056 4.376 4.320 -0.000 0.000 0.249 123 A C -0.381 177.227 177.584 0.040 0.000 1.084 123 A CA -0.092 51.930 52.037 -0.025 0.000 0.781 123 A CB 0.004 18.982 19.000 -0.036 0.000 1.019 123 A HN 0.649 nan 8.150 nan 0.000 0.490 124 D N 1.095 121.549 120.400 0.090 0.000 2.390 124 D HA 0.131 4.771 4.640 -0.000 0.000 0.249 124 D C 0.256 176.626 176.300 0.117 0.000 1.144 124 D CA 0.062 54.157 54.000 0.159 0.000 0.880 124 D CB 0.947 41.930 40.800 0.305 0.000 1.182 124 D HN 0.534 nan 8.370 nan 0.000 0.451 125 D N 3.578 124.041 120.400 0.105 0.000 2.342 125 D HA 0.004 4.644 4.640 -0.000 0.000 0.221 125 D C 1.036 177.377 176.300 0.069 0.000 1.101 125 D CA -0.228 53.812 54.000 0.066 0.000 0.837 125 D CB -0.562 40.261 40.800 0.038 0.000 0.938 125 D HN 0.524 nan 8.370 nan 0.000 0.508 126 L N -0.884 120.407 121.223 0.112 0.000 4.232 126 L HA -0.257 4.083 4.340 -0.000 0.000 0.415 126 L C 1.395 178.245 176.870 -0.034 0.000 1.168 126 L CA 0.344 55.193 54.840 0.016 0.000 0.966 126 L CB -2.166 39.891 42.059 -0.004 0.000 2.052 126 L HN 0.471 nan 8.230 nan 0.000 0.887 127 G N -0.538 108.300 108.800 0.063 0.000 2.199 127 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 127 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 127 G C 0.630 175.531 174.900 0.002 0.000 0.982 127 G CA 0.494 45.612 45.100 0.030 0.000 0.632 127 G HN 0.500 nan 8.290 nan 0.000 0.529 128 K N 0.758 121.160 120.400 0.003 0.000 2.500 128 K HA 0.377 4.697 4.320 -0.000 0.000 0.206 128 K C 1.929 178.529 176.600 -0.001 0.000 1.034 128 K CA 0.331 56.614 56.287 -0.005 0.000 1.179 128 K CB 0.749 33.245 32.500 -0.008 0.000 0.884 128 K HN 0.293 nan 8.250 nan 0.000 0.493 129 G N 0.801 109.603 108.800 0.003 0.000 2.880 129 G HA2 0.041 4.001 3.960 -0.000 0.000 0.209 129 G HA3 0.041 4.001 3.960 -0.000 0.000 0.209 129 G C 1.041 175.939 174.900 -0.003 0.000 1.157 129 G CA 0.271 45.372 45.100 0.001 0.000 0.779 129 G HN 0.397 nan 8.290 nan 0.000 0.539 130 G N 0.386 109.182 108.800 -0.006 0.000 2.203 130 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.263 130 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.263 130 G C 0.294 175.189 174.900 -0.008 0.000 1.012 130 G CA 0.614 45.709 45.100 -0.008 0.000 0.749 130 G HN 0.965 nan 8.290 nan 0.000 0.512 131 N N -0.772 117.922 118.700 -0.010 0.000 2.457 131 N HA 0.471 5.211 4.740 -0.000 0.000 0.290 131 N C 0.945 176.445 175.510 -0.016 0.000 1.232 131 N CA -0.091 52.953 53.050 -0.011 0.000 0.852 131 N CB 1.214 39.696 38.487 -0.009 0.000 1.313 131 N HN 0.150 nan 8.380 nan 0.000 0.522 132 E N 0.611 120.802 120.200 -0.015 0.000 2.038 132 E HA -0.280 4.069 4.350 -0.000 0.000 0.195 132 E C 1.274 177.856 176.600 -0.030 0.000 1.000 132 E CA 1.835 58.224 56.400 -0.019 0.000 0.803 132 E CB -0.209 29.482 29.700 -0.014 0.000 0.750 132 E HN 0.705 nan 8.360 nan 0.000 0.448 133 E N 0.169 120.350 120.200 -0.032 0.000 2.160 133 E HA -0.173 4.176 4.350 -0.000 0.000 0.195 133 E C 1.968 178.519 176.600 -0.083 0.000 0.991 133 E CA 1.317 57.687 56.400 -0.051 0.000 0.810 133 E CB -0.638 29.041 29.700 -0.034 0.000 0.742 133 E HN 0.263 nan 8.360 nan 0.000 0.466 134 S N -1.029 114.638 115.700 -0.056 0.000 2.399 134 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 134 S C 1.631 176.203 174.600 -0.046 0.000 1.022 134 S CA 1.697 59.867 58.200 -0.049 0.000 0.983 134 S CB -0.551 62.642 63.200 -0.012 0.000 0.803 134 S HN 0.520 nan 8.310 nan 0.000 0.480 135 T N -1.139 113.388 114.554 -0.046 0.000 3.252 135 T HA 0.322 4.672 4.350 -0.000 0.000 0.250 135 T C 0.969 175.631 174.700 -0.064 0.000 1.123 135 T CA -0.027 62.052 62.100 -0.034 0.000 1.006 135 T CB 0.032 68.883 68.868 -0.029 0.000 0.992 135 T HN 0.453 nan 8.240 nan 0.000 0.547 136 K N 0.988 121.286 120.400 -0.170 0.000 2.509 136 K HA 0.124 4.444 4.320 -0.000 0.000 0.205 136 K C 1.956 178.157 176.600 -0.664 0.000 1.336 136 K CA 0.688 56.833 56.287 -0.237 0.000 0.912 136 K CB 0.229 32.641 32.500 -0.147 0.000 1.568 136 K HN 0.309 nan 8.250 nan 0.000 0.475 137 T N -1.957 112.227 114.554 -0.617 0.000 3.044 137 T HA 0.241 4.591 4.350 -0.000 0.000 0.260 137 T C 1.246 175.501 174.700 -0.743 0.000 1.019 137 T CA 0.342 61.999 62.100 -0.737 0.000 0.921 137 T CB 0.781 69.520 68.868 -0.216 0.000 1.053 137 T HN 0.392 nan 8.240 nan 0.000 0.533 138 G N 2.525 110.910 108.800 -0.690 0.000 2.203 138 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.263 138 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.263 138 G C 0.449 175.303 174.900 -0.076 0.000 1.012 138 G CA 0.189 45.165 45.100 -0.207 0.000 0.749 138 G HN 0.632 nan 8.290 nan 0.000 0.512 139 N N -2.545 116.098 118.700 -0.095 0.000 2.714 139 N HA -0.257 4.483 4.740 -0.000 0.000 0.250 139 N C 1.536 177.051 175.510 0.008 0.000 1.117 139 N CA 1.873 54.907 53.050 -0.027 0.000 0.719 139 N CB -1.375 37.107 38.487 -0.008 0.000 1.081 139 N HN 1.532 nan 8.380 nan 0.000 0.557 140 A N -0.421 122.395 122.820 -0.006 0.000 2.066 140 A HA 0.431 4.751 4.320 -0.000 0.000 0.218 140 A C 1.548 179.222 177.584 0.149 0.000 1.157 140 A CA 1.954 54.006 52.037 0.025 0.000 0.670 140 A CB -0.245 18.659 19.000 -0.159 0.000 0.804 140 A HN 1.386 nan 8.150 nan 0.000 0.453 141 G N -1.062 107.846 108.800 0.179 0.000 2.627 141 G HA2 0.062 4.022 3.960 -0.000 0.000 0.214 141 G HA3 0.062 4.022 3.960 -0.000 0.000 0.214 141 G C 0.243 175.339 174.900 0.326 0.000 1.331 141 G CA 0.113 45.337 45.100 0.206 0.000 0.891 141 G HN 1.603 nan 8.290 nan 0.000 0.539 142 S N -0.625 115.194 115.700 0.199 0.000 2.606 142 S HA 0.545 5.015 4.470 -0.000 0.000 0.257 142 S C 0.487 175.117 174.600 0.050 0.000 1.327 142 S CA 0.372 58.649 58.200 0.128 0.000 0.984 142 S CB 0.798 64.040 63.200 0.070 0.000 0.941 142 S HN 0.838 nan 8.310 nan 0.000 0.576 143 R N 0.935 121.391 120.500 -0.073 0.000 2.346 143 R HA 0.348 4.688 4.340 -0.000 0.000 0.309 143 R C 0.560 176.770 176.300 -0.150 0.000 1.119 143 R CA -0.268 55.680 56.100 -0.253 0.000 1.112 143 R CB 0.185 30.326 30.300 -0.264 0.000 1.132 143 R HN 0.597 nan 8.270 nan 0.000 0.538 144 L N 1.117 122.272 121.223 -0.113 0.000 2.056 144 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 144 L C 0.908 177.736 176.870 -0.070 0.000 1.078 144 L CA 1.181 55.987 54.840 -0.057 0.000 0.749 144 L CB -0.009 42.034 42.059 -0.027 0.000 0.901 144 L HN 0.577 nan 8.230 nan 0.000 0.433 145 A N -1.770 120.996 122.820 -0.089 0.000 2.606 145 A HA 0.601 4.921 4.320 -0.000 0.000 0.293 145 A C -1.226 176.305 177.584 -0.089 0.000 1.082 145 A CA -0.381 51.612 52.037 -0.073 0.000 0.685 145 A CB 1.411 20.381 19.000 -0.050 0.000 1.284 145 A HN 0.280 nan 8.150 nan 0.000 0.408 146 c N -0.985 117.569 118.600 -0.077 0.000 3.292 146 c HA 1.027 5.597 4.570 -0.000 0.000 0.338 146 c C -0.054 174.000 174.090 -0.060 0.000 1.323 146 c CA 0.055 56.332 56.329 -0.086 0.000 1.232 146 c CB 1.173 43.599 42.510 -0.141 0.000 1.517 146 c HN 2.572 nan 8.230 nan 0.000 0.470 147 G N 0.265 109.032 108.800 -0.055 0.000 2.632 147 G HA2 0.613 4.573 3.960 -0.000 0.000 0.292 147 G HA3 0.613 4.573 3.960 -0.000 0.000 0.292 147 G C -1.437 173.433 174.900 -0.050 0.000 1.465 147 G CA -0.424 44.650 45.100 -0.044 0.000 0.824 147 G HN 1.384 nan 8.290 nan 0.000 0.509 148 V N 1.076 120.959 119.914 -0.051 0.000 2.715 148 V HA 0.232 4.351 4.120 -0.000 0.000 0.299 148 V C 0.590 176.636 176.094 -0.081 0.000 1.054 148 V CA 0.015 62.276 62.300 -0.065 0.000 1.077 148 V CB 1.232 33.021 31.823 -0.056 0.000 0.972 148 V HN 0.531 nan 8.190 nan 0.000 0.484 149 I N 3.608 124.101 120.570 -0.127 0.000 2.325 149 I HA 0.544 4.714 4.170 -0.000 0.000 0.291 149 I C 0.790 176.800 176.117 -0.177 0.000 1.019 149 I CA 0.540 61.724 61.300 -0.193 0.000 1.302 149 I CB 1.065 38.860 38.000 -0.342 0.000 1.401 149 I HN 0.761 nan 8.210 nan 0.000 0.485 150 G N 6.404 115.119 108.800 -0.142 0.000 2.630 150 G HA2 0.674 4.634 3.960 -0.000 0.000 0.296 150 G HA3 0.674 4.634 3.960 -0.000 0.000 0.296 150 G C -0.666 174.181 174.900 -0.088 0.000 1.285 150 G CA -0.794 44.245 45.100 -0.101 0.000 0.958 150 G HN 0.439 nan 8.290 nan 0.000 0.479 151 I N 1.286 121.819 120.570 -0.062 0.000 2.471 151 I HA 0.383 4.553 4.170 -0.000 0.000 0.286 151 I C 0.893 176.999 176.117 -0.019 0.000 1.079 151 I CA -0.159 61.117 61.300 -0.040 0.000 1.398 151 I CB 1.188 39.171 38.000 -0.028 0.000 1.403 151 I HN 0.493 nan 8.210 nan 0.000 0.530 152 A N 6.099 128.918 122.820 -0.001 0.000 2.281 152 A HA 0.454 4.774 4.320 -0.000 0.000 0.329 152 A C -0.168 177.430 177.584 0.023 0.000 1.122 152 A CA -0.526 51.519 52.037 0.014 0.000 0.850 152 A CB 1.175 20.193 19.000 0.030 0.000 1.207 152 A HN 0.746 nan 8.150 nan 0.000 0.495 153 Q N 0.000 119.815 119.800 0.025 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481