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 3gqf_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFRVQEF 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 0.000 177.619 177.584 0.058 0.000 1.274 1 A CA 0.000 52.067 52.037 0.050 0.000 0.836 1 A CB 0.000 19.027 19.000 0.045 0.000 0.831 2 T N 1.157 115.748 114.554 0.062 0.000 2.909 2 T HA 0.524 4.874 4.350 -0.000 0.000 0.289 2 T C 0.042 174.798 174.700 0.093 0.000 1.005 2 T CA -0.071 62.066 62.100 0.060 0.000 1.084 2 T CB 1.312 70.205 68.868 0.042 0.000 0.975 2 T HN 0.507 nan 8.240 nan 0.000 0.509 3 K N 0.621 121.072 120.400 0.086 0.000 2.328 3 K HA 0.795 5.115 4.320 -0.000 0.000 0.246 3 K C -0.710 175.936 176.600 0.077 0.000 0.955 3 K CA -0.904 55.451 56.287 0.114 0.000 0.817 3 K CB 2.314 34.883 32.500 0.115 0.000 1.208 3 K HN 0.722 nan 8.250 nan 0.000 0.432 4 A N 1.021 123.908 122.820 0.112 0.000 2.569 4 A HA 0.828 5.148 4.320 -0.000 0.000 0.290 4 A C -1.670 176.010 177.584 0.161 0.000 1.136 4 A CA -0.717 51.358 52.037 0.064 0.000 0.710 4 A CB 2.025 20.963 19.000 -0.103 0.000 1.303 4 A HN 0.404 nan 8.150 nan 0.000 0.413 5 V N -0.952 119.030 119.914 0.114 0.000 3.120 5 V HA 0.655 4.775 4.120 -0.000 0.000 0.303 5 V C -1.504 174.657 176.094 0.111 0.000 1.238 5 V CA -0.307 62.058 62.300 0.108 0.000 1.008 5 V CB 1.778 33.605 31.823 0.007 0.000 1.064 5 V HN 1.653 nan 8.190 nan 0.000 0.434 6 C N 5.257 124.633 119.300 0.128 0.000 2.535 6 C HA 0.781 5.241 4.460 -0.000 0.000 0.319 6 C C -0.810 174.205 174.990 0.043 0.000 1.171 6 C CA -0.336 58.741 59.018 0.098 0.000 1.394 6 C CB 1.058 28.916 27.740 0.197 0.000 1.990 6 C HN 0.798 nan 8.230 nan 0.000 0.466 7 V N 7.414 127.340 119.914 0.020 0.000 2.350 7 V HA 0.356 4.476 4.120 -0.000 0.000 0.276 7 V C 0.051 176.152 176.094 0.012 0.000 1.028 7 V CA -0.197 62.107 62.300 0.007 0.000 0.860 7 V CB 1.182 33.004 31.823 -0.003 0.000 0.990 7 V HN 0.722 nan 8.190 nan 0.000 0.453 8 L N 6.465 127.697 121.223 0.015 0.000 2.265 8 L HA 0.547 4.887 4.340 -0.000 0.000 0.288 8 L C 0.140 177.010 176.870 0.000 0.000 1.058 8 L CA -0.113 54.737 54.840 0.017 0.000 0.809 8 L CB 0.677 42.758 42.059 0.038 0.000 1.179 8 L HN 0.589 nan 8.230 nan 0.000 0.429 9 K N 1.968 122.365 120.400 -0.005 0.000 2.477 9 K HA 0.822 5.142 4.320 -0.000 0.000 0.255 9 K C -0.286 176.305 176.600 -0.015 0.000 0.952 9 K CA -0.762 55.519 56.287 -0.011 0.000 0.826 9 K CB 2.752 35.246 32.500 -0.010 0.000 1.331 9 K HN 0.672 nan 8.250 nan 0.000 0.437 10 G N -0.102 108.688 108.800 -0.017 0.000 2.815 10 G HA2 0.144 4.104 3.960 -0.000 0.000 0.305 10 G HA3 0.144 4.104 3.960 -0.000 0.000 0.305 10 G C -0.683 174.208 174.900 -0.015 0.000 1.277 10 G CA -0.359 44.729 45.100 -0.019 0.000 0.795 10 G HN 0.484 nan 8.290 nan 0.000 0.528 11 D N -0.366 120.025 120.400 -0.015 0.000 2.348 11 D HA 0.189 4.829 4.640 -0.000 0.000 0.211 11 D C 1.455 177.749 176.300 -0.009 0.000 0.998 11 D CA 0.977 54.970 54.000 -0.010 0.000 0.873 11 D CB 0.553 41.347 40.800 -0.008 0.000 0.925 11 D HN 0.424 nan 8.370 nan 0.000 0.524 12 G N 0.643 109.436 108.800 -0.011 0.000 2.890 12 G HA2 0.338 4.298 3.960 -0.000 0.000 0.189 12 G HA3 0.338 4.298 3.960 -0.000 0.000 0.189 12 G C -1.653 173.240 174.900 -0.012 0.000 1.342 12 G CA -0.469 44.625 45.100 -0.009 0.000 1.026 12 G HN -0.066 nan 8.290 nan 0.000 0.579 13 P HA 0.196 nan 4.420 nan 0.000 0.255 13 P C 0.047 177.333 177.300 -0.024 0.000 1.248 13 P CA -0.068 63.023 63.100 -0.016 0.000 0.807 13 P CB 0.356 32.049 31.700 -0.012 0.000 1.150 14 V N 2.887 122.782 119.914 -0.032 0.000 2.470 14 V HA 0.175 4.295 4.120 -0.000 0.000 0.276 14 V C 0.446 176.519 176.094 -0.035 0.000 1.040 14 V CA 0.218 62.490 62.300 -0.046 0.000 1.008 14 V CB 0.048 31.832 31.823 -0.064 0.000 0.990 14 V HN 0.305 nan 8.190 nan 0.000 0.477 15 Q N 4.147 123.927 119.800 -0.034 0.000 2.391 15 Q HA 0.820 5.160 4.340 -0.000 0.000 0.279 15 Q C -0.621 175.363 176.000 -0.026 0.000 1.028 15 Q CA -0.832 54.956 55.803 -0.024 0.000 0.836 15 Q CB 2.674 31.401 28.738 -0.019 0.000 1.414 15 Q HN 0.725 nan 8.270 nan 0.000 0.397 16 G N 1.107 109.896 108.800 -0.019 0.000 2.600 16 G HA2 0.655 4.615 3.960 -0.000 0.000 0.293 16 G HA3 0.655 4.615 3.960 -0.000 0.000 0.293 16 G C -1.680 173.206 174.900 -0.023 0.000 1.408 16 G CA -0.893 44.192 45.100 -0.025 0.000 0.782 16 G HN 0.575 nan 8.290 nan 0.000 0.482 17 I N 0.950 121.493 120.570 -0.045 0.000 2.468 17 I HA 0.383 4.553 4.170 -0.000 0.000 0.285 17 I C -0.960 175.079 176.117 -0.129 0.000 1.039 17 I CA -0.689 60.571 61.300 -0.065 0.000 1.074 17 I CB 1.985 39.945 38.000 -0.067 0.000 1.228 17 I HN 0.124 nan 8.210 nan 0.000 0.436 18 I N 5.186 125.678 120.570 -0.131 0.000 2.433 18 I HA 0.376 4.546 4.170 -0.000 0.000 0.292 18 I C -0.449 175.419 176.117 -0.416 0.000 1.001 18 I CA -0.707 60.428 61.300 -0.276 0.000 1.119 18 I CB 1.553 39.469 38.000 -0.140 0.000 1.289 18 I HN 0.560 nan 8.210 nan 0.000 0.438 19 N N 5.648 123.862 118.700 -0.810 0.000 2.417 19 N HA 0.692 5.432 4.740 -0.000 0.000 0.300 19 N C -1.255 173.677 175.510 -0.963 0.000 1.102 19 N CA -0.337 52.160 53.050 -0.921 0.000 0.886 19 N CB 1.575 39.112 38.487 -1.583 0.000 1.203 19 N HN 0.227 nan 8.380 nan 0.000 0.496 20 F N -0.023 119.728 119.950 -0.332 0.000 2.551 20 F HA 0.494 5.021 4.527 -0.000 0.000 0.316 20 F C 0.047 175.915 175.800 0.114 0.000 1.089 20 F CA -0.800 57.179 58.000 -0.034 0.000 0.915 20 F CB 2.090 41.087 39.000 -0.006 0.000 1.186 20 F HN 0.393 nan 8.300 nan 0.000 0.456 21 E N 1.828 122.291 120.200 0.437 0.000 2.304 21 E HA 0.314 4.664 4.350 -0.000 0.000 0.277 21 E C -1.823 174.924 176.600 0.246 0.000 0.898 21 E CA -0.645 55.963 56.400 0.347 0.000 0.764 21 E CB 1.831 31.788 29.700 0.429 0.000 1.216 21 E HN 0.685 nan 8.360 nan 0.000 0.419 22 Q N 4.568 124.472 119.800 0.173 0.000 2.394 22 Q HA 0.269 4.609 4.340 -0.000 0.000 0.261 22 Q C -0.004 176.050 176.000 0.090 0.000 1.023 22 Q CA -0.463 55.415 55.803 0.125 0.000 0.720 22 Q CB 0.980 29.783 28.738 0.109 0.000 1.241 22 Q HN 0.565 nan 8.270 nan 0.000 0.483 23 K N 1.610 122.056 120.400 0.076 0.000 2.211 23 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 23 K C -0.207 176.418 176.600 0.042 0.000 1.050 23 K CA 1.020 57.340 56.287 0.055 0.000 0.945 23 K CB 0.405 32.930 32.500 0.041 0.000 0.732 23 K HN 0.528 nan 8.250 nan 0.000 0.451 24 E N -0.039 120.186 120.200 0.042 0.000 2.367 24 E HA 0.120 4.470 4.350 -0.000 0.000 0.273 24 E C -1.368 175.252 176.600 0.033 0.000 0.903 24 E CA -0.447 55.972 56.400 0.032 0.000 0.764 24 E CB 2.210 31.925 29.700 0.025 0.000 1.252 24 E HN -0.101 nan 8.360 nan 0.000 0.446 25 S N 2.312 118.026 115.700 0.024 0.000 2.546 25 S HA -0.046 4.424 4.470 -0.000 0.000 0.290 25 S C 0.793 175.403 174.600 0.017 0.000 1.262 25 S CA 0.688 58.900 58.200 0.020 0.000 1.083 25 S CB -0.122 63.085 63.200 0.012 0.000 0.859 25 S HN 0.746 nan 8.310 nan 0.000 0.495 26 N N 2.194 120.906 118.700 0.019 0.000 2.900 26 N HA -0.144 4.596 4.740 -0.000 0.000 0.240 26 N C 0.370 175.897 175.510 0.027 0.000 0.953 26 N CA 1.728 54.787 53.050 0.014 0.000 0.950 26 N CB -1.845 36.637 38.487 -0.008 0.000 1.102 26 N HN 0.898 nan 8.380 nan 0.000 0.593 27 G N 0.066 108.887 108.800 0.034 0.000 2.647 27 G HA2 0.317 4.277 3.960 -0.000 0.000 0.271 27 G HA3 0.317 4.277 3.960 -0.000 0.000 0.271 27 G C -2.353 172.582 174.900 0.058 0.000 1.300 27 G CA -0.227 44.897 45.100 0.041 0.000 0.997 27 G HN 0.305 nan 8.290 nan 0.000 0.533 28 P HA 0.191 nan 4.420 nan 0.000 0.271 28 P C -0.521 176.841 177.300 0.104 0.000 1.218 28 P CA -0.169 62.978 63.100 0.077 0.000 0.780 28 P CB 1.248 32.985 31.700 0.062 0.000 0.901 29 V N 3.712 123.707 119.914 0.135 0.000 2.394 29 V HA 0.263 4.383 4.120 -0.000 0.000 0.282 29 V C 0.726 176.941 176.094 0.203 0.000 1.031 29 V CA -0.560 61.853 62.300 0.189 0.000 0.881 29 V CB 1.049 33.013 31.823 0.235 0.000 0.982 29 V HN 0.491 nan 8.190 nan 0.000 0.451 30 K N 4.075 124.614 120.400 0.233 0.000 2.262 30 K HA 0.551 4.870 4.320 -0.000 0.000 0.282 30 K C -0.806 176.003 176.600 0.349 0.000 1.066 30 K CA -0.326 56.115 56.287 0.257 0.000 0.901 30 K CB 1.432 34.058 32.500 0.210 0.000 1.089 30 K HN 0.592 nan 8.250 nan 0.000 0.476 31 V N 6.221 126.269 119.914 0.222 0.000 2.409 31 V HA 0.757 4.877 4.120 -0.000 0.000 0.291 31 V C -1.693 174.476 176.094 0.124 0.000 1.020 31 V CA -0.365 61.922 62.300 -0.022 0.000 0.848 31 V CB 0.271 31.958 31.823 -0.227 0.000 0.990 31 V HN 0.894 nan 8.190 nan 0.000 0.430 32 W N 5.027 126.201 121.300 -0.211 0.000 3.167 32 W HA 0.978 5.638 4.660 -0.000 0.000 0.324 32 W C -0.420 176.017 176.519 -0.136 0.000 1.230 32 W CA -0.143 57.117 57.345 -0.142 0.000 1.184 32 W CB 0.971 30.378 29.460 -0.088 0.000 1.414 32 W HN 1.180 nan 8.180 nan 0.000 0.551 33 G N 0.559 109.315 108.800 -0.072 0.000 2.367 33 G HA2 0.446 4.406 3.960 -0.000 0.000 0.272 33 G HA3 0.446 4.406 3.960 -0.000 0.000 0.272 33 G C -1.654 173.205 174.900 -0.068 0.000 1.271 33 G CA -0.252 44.757 45.100 -0.151 0.000 0.893 33 G HN 1.144 nan 8.290 nan 0.000 0.485 34 S N -0.909 114.743 115.700 -0.080 0.000 2.548 34 S HA 0.773 5.243 4.470 -0.000 0.000 0.276 34 S C -1.080 173.478 174.600 -0.070 0.000 1.129 34 S CA -0.660 57.504 58.200 -0.061 0.000 0.931 34 S CB 0.982 64.164 63.200 -0.030 0.000 1.068 34 S HN 0.735 nan 8.310 nan 0.000 0.480 35 I N 4.444 124.966 120.570 -0.079 0.000 2.509 35 I HA 0.521 4.691 4.170 -0.000 0.000 0.293 35 I C -0.296 175.779 176.117 -0.070 0.000 1.020 35 I CA -0.792 60.464 61.300 -0.074 0.000 1.088 35 I CB 2.183 40.126 38.000 -0.096 0.000 1.267 35 I HN 0.648 nan 8.210 nan 0.000 0.430 36 K N 2.986 123.352 120.400 -0.058 0.000 2.352 36 K HA 0.836 5.156 4.320 -0.000 0.000 0.240 36 K C 0.476 177.042 176.600 -0.056 0.000 1.017 36 K CA -0.435 55.822 56.287 -0.050 0.000 0.851 36 K CB 2.064 34.545 32.500 -0.032 0.000 1.261 36 K HN 0.755 nan 8.250 nan 0.000 0.451 37 G N -0.057 108.716 108.800 -0.045 0.000 2.157 37 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.248 37 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.248 37 G C -0.591 174.277 174.900 -0.053 0.000 0.979 37 G CA 0.008 45.085 45.100 -0.039 0.000 0.650 37 G HN 0.298 nan 8.290 nan 0.000 0.529 38 L N 2.012 123.187 121.223 -0.081 0.000 2.379 38 L HA 0.649 4.989 4.340 -0.000 0.000 0.269 38 L C 1.500 178.378 176.870 0.013 0.000 1.084 38 L CA -0.070 54.688 54.840 -0.136 0.000 0.802 38 L CB 1.083 42.967 42.059 -0.290 0.000 1.175 38 L HN 0.389 nan 8.230 nan 0.000 0.448 39 T N -0.454 114.179 114.554 0.132 0.000 2.918 39 T HA 0.185 4.535 4.350 -0.000 0.000 0.302 39 T C 0.225 175.077 174.700 0.254 0.000 1.045 39 T CA -0.755 61.454 62.100 0.182 0.000 1.114 39 T CB 0.373 69.347 68.868 0.176 0.000 0.965 39 T HN 0.580 nan 8.240 nan 0.000 0.540 40 E N 0.937 121.211 120.200 0.123 0.000 2.452 40 E HA 0.384 4.734 4.350 -0.000 0.000 0.261 40 E C 0.868 177.504 176.600 0.061 0.000 0.987 40 E CA 0.901 57.354 56.400 0.088 0.000 0.926 40 E CB -0.452 29.274 29.700 0.044 0.000 0.934 40 E HN 1.111 nan 8.360 nan 0.000 0.452 41 G N 2.303 111.132 108.800 0.047 0.000 2.342 41 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.220 41 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.220 41 G C -1.491 173.374 174.900 -0.059 0.000 1.243 41 G CA -0.586 44.497 45.100 -0.028 0.000 1.083 41 G HN 0.459 nan 8.290 nan 0.000 0.500 42 L N 1.918 123.048 121.223 -0.155 0.000 2.350 42 L HA 0.637 4.977 4.340 -0.000 0.000 0.275 42 L C 0.317 176.991 176.870 -0.328 0.000 1.099 42 L CA -0.364 54.404 54.840 -0.120 0.000 0.808 42 L CB 0.815 42.834 42.059 -0.067 0.000 1.149 42 L HN 0.644 nan 8.230 nan 0.000 0.442 43 H N 1.540 120.642 119.070 0.052 0.000 2.759 43 H HA 0.330 4.886 4.556 -0.000 0.000 0.354 43 H C 0.052 175.465 175.328 0.142 0.000 1.074 43 H CA -0.727 55.377 56.048 0.094 0.000 1.226 43 H CB 1.856 31.669 29.762 0.086 0.000 1.648 43 H HN 0.735 nan 8.280 nan 0.000 0.529 44 G N 1.619 110.577 108.800 0.264 0.000 2.432 44 G HA2 0.214 4.174 3.960 -0.000 0.000 0.239 44 G HA3 0.214 4.174 3.960 -0.000 0.000 0.239 44 G C -0.986 174.141 174.900 0.379 0.000 1.291 44 G CA 0.175 45.414 45.100 0.232 0.000 0.863 44 G HN 0.387 nan 8.290 nan 0.000 0.560 45 F N 4.312 124.334 119.950 0.120 0.000 2.730 45 F HA 0.587 5.114 4.527 -0.000 0.000 0.335 45 F C -0.192 175.649 175.800 0.068 0.000 1.212 45 F CA -1.132 56.933 58.000 0.109 0.000 1.016 45 F CB 1.218 40.268 39.000 0.084 0.000 1.290 45 F HN 0.684 nan 8.300 nan 0.000 0.495 46 R N 4.235 124.572 120.500 -0.271 0.000 2.734 46 R HA 0.714 5.054 4.340 -0.000 0.000 0.271 46 R C -2.385 173.739 176.300 -0.292 0.000 1.021 46 R CA -0.832 55.092 56.100 -0.293 0.000 0.893 46 R CB 1.121 31.222 30.300 -0.333 0.000 1.244 46 R HN 0.293 nan 8.270 nan 0.000 0.464 47 V N 2.171 121.962 119.914 -0.205 0.000 2.370 47 V HA 0.322 4.442 4.120 -0.000 0.000 0.279 47 V C 0.330 176.375 176.094 -0.082 0.000 1.029 47 V CA -0.619 61.601 62.300 -0.134 0.000 0.870 47 V CB 1.244 33.020 31.823 -0.078 0.000 0.984 47 V HN 0.589 nan 8.190 nan 0.000 0.451 48 Q N 2.106 121.856 119.800 -0.083 0.000 2.221 48 Q HA 0.280 4.620 4.340 -0.000 0.000 0.242 48 Q C 1.059 176.973 176.000 -0.143 0.000 0.940 48 Q CA -0.458 55.317 55.803 -0.047 0.000 0.896 48 Q CB 1.693 30.432 28.738 0.002 0.000 1.226 48 Q HN 0.781 nan 8.270 nan 0.000 0.463 49 E N 0.872 120.928 120.200 -0.240 0.000 2.110 49 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 49 E C -0.523 175.684 176.600 -0.656 0.000 0.988 49 E CA 0.881 56.968 56.400 -0.522 0.000 0.804 49 E CB 0.305 29.484 29.700 -0.867 0.000 0.745 49 E HN 0.319 nan 8.360 nan 0.000 0.458 50 F N -0.743 119.170 119.950 -0.061 0.000 2.443 50 F HA 0.407 4.934 4.527 -0.000 0.000 0.335 50 F C 0.970 176.719 175.800 -0.084 0.000 1.104 50 F CA -0.876 57.080 58.000 -0.073 0.000 1.013 50 F CB 1.744 40.722 39.000 -0.037 0.000 1.136 50 F HN -0.179 nan 8.300 nan 0.000 0.470 51 G N 1.186 110.042 108.800 0.095 0.000 3.581 51 G HA2 0.065 4.025 3.960 -0.000 0.000 0.255 51 G HA3 0.065 4.025 3.960 -0.000 0.000 0.255 51 G C -0.662 174.259 174.900 0.034 0.000 1.121 51 G CA -0.111 45.000 45.100 0.018 0.000 1.739 51 G HN 0.504 nan 8.290 nan 0.000 0.646 52 D N 0.517 120.958 120.400 0.068 0.000 2.460 52 D HA 0.168 4.808 4.640 -0.000 0.000 0.232 52 D C -0.001 176.314 176.300 0.024 0.000 1.079 52 D CA -0.600 53.419 54.000 0.032 0.000 0.864 52 D CB 0.691 41.501 40.800 0.018 0.000 1.048 52 D HN 0.002 nan 8.370 nan 0.000 0.523 53 N N 1.975 120.679 118.700 0.005 0.000 2.328 53 N HA -0.002 4.738 4.740 -0.000 0.000 0.247 53 N C 1.364 176.871 175.510 -0.005 0.000 1.165 53 N CA 0.058 53.109 53.050 0.002 0.000 0.873 53 N CB 0.823 39.309 38.487 -0.003 0.000 1.125 53 N HN 0.472 nan 8.380 nan 0.000 0.513 54 T N -2.591 111.958 114.554 -0.009 0.000 2.881 54 T HA -0.019 4.331 4.350 -0.000 0.000 0.270 54 T C 1.233 175.927 174.700 -0.011 0.000 1.068 54 T CA 0.844 62.935 62.100 -0.013 0.000 1.131 54 T CB 0.081 68.936 68.868 -0.022 0.000 0.871 54 T HN 0.124 nan 8.240 nan 0.000 0.479 55 A N 0.602 123.418 122.820 -0.007 0.000 2.911 55 A HA 0.744 5.064 4.320 -0.000 0.000 0.304 55 A C 1.243 178.826 177.584 -0.002 0.000 1.144 55 A CA 0.013 52.048 52.037 -0.004 0.000 0.988 55 A CB -0.877 18.121 19.000 -0.003 0.000 1.141 55 A HN 1.127 nan 8.150 nan 0.000 0.552 56 G N -0.730 108.068 108.800 -0.004 0.000 2.528 56 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.262 56 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.262 56 G C 1.020 175.919 174.900 -0.002 0.000 1.200 56 G CA 0.071 45.167 45.100 -0.005 0.000 0.951 56 G HN 0.809 nan 8.290 nan 0.000 0.566 57 c N 1.267 119.862 118.600 -0.008 0.000 2.481 57 c HA 0.174 4.744 4.570 -0.000 0.000 0.275 57 c C 3.266 177.362 174.090 0.010 0.000 1.419 57 c CA 2.228 58.552 56.329 -0.009 0.000 1.773 57 c CB -1.683 40.804 42.510 -0.038 0.000 1.862 57 c HN 1.135 nan 8.230 nan 0.000 0.530 58 T N 0.452 115.015 114.554 0.014 0.000 2.788 58 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 58 T C 1.664 176.391 174.700 0.046 0.000 1.044 58 T CA 2.091 64.209 62.100 0.030 0.000 1.139 58 T CB -0.638 68.243 68.868 0.021 0.000 0.867 58 T HN 0.606 nan 8.240 nan 0.000 0.454 59 S N 1.266 116.989 115.700 0.038 0.000 2.607 59 S HA 0.453 4.923 4.470 -0.000 0.000 0.224 59 S C 2.106 176.765 174.600 0.099 0.000 0.969 59 S CA 0.257 58.484 58.200 0.046 0.000 0.927 59 S CB -0.454 62.754 63.200 0.013 0.000 0.772 59 S HN 0.725 nan 8.310 nan 0.000 0.533 60 A N 1.306 124.193 122.820 0.112 0.000 2.209 60 A HA 0.517 4.837 4.320 -0.000 0.000 0.212 60 A C 1.607 179.337 177.584 0.244 0.000 1.158 60 A CA 0.642 52.776 52.037 0.162 0.000 0.742 60 A CB -1.239 17.808 19.000 0.079 0.000 0.790 60 A HN 1.388 nan 8.150 nan 0.000 0.472 61 G N -0.608 108.330 108.800 0.229 0.000 2.553 61 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.242 61 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.242 61 G C -2.656 172.317 174.900 0.122 0.000 1.277 61 G CA -0.168 45.077 45.100 0.242 0.000 0.910 61 G HN 0.525 nan 8.290 nan 0.000 0.576 62 P HA 0.338 nan 4.420 nan 0.000 0.278 62 P C -0.097 177.224 177.300 0.035 0.000 1.266 62 P CA -0.502 62.602 63.100 0.008 0.000 0.807 62 P CB 0.254 31.912 31.700 -0.070 0.000 1.094 63 H N -0.509 118.464 119.070 -0.162 0.000 3.038 63 H HA -0.065 4.491 4.556 -0.000 0.000 0.338 63 H C 0.057 175.274 175.328 -0.185 0.000 1.041 63 H CA -0.475 55.476 56.048 -0.163 0.000 1.394 63 H CB -0.012 29.631 29.762 -0.197 0.000 1.357 63 H HN 0.310 nan 8.280 nan 0.000 0.600 64 F N 3.543 123.410 119.950 -0.139 0.000 2.557 64 F HA -0.021 4.506 4.527 -0.000 0.000 0.384 64 F C 0.227 175.933 175.800 -0.158 0.000 1.057 64 F CA -0.412 57.474 58.000 -0.189 0.000 1.169 64 F CB -0.126 38.770 39.000 -0.173 0.000 1.070 64 F HN 0.471 nan 8.300 nan 0.000 0.554 65 N N 7.812 126.222 118.700 -0.483 0.000 2.673 65 N HA 0.303 5.043 4.740 -0.000 0.000 0.265 65 N C -2.190 173.079 175.510 -0.403 0.000 1.709 65 N CA -1.303 51.497 53.050 -0.415 0.000 0.792 65 N CB 0.592 38.923 38.487 -0.259 0.000 1.286 65 N HN 0.261 nan 8.380 nan 0.000 0.506 66 P HA 0.029 nan 4.420 nan 0.000 0.229 66 P C 0.638 177.830 177.300 -0.181 0.000 1.160 66 P CA 0.576 63.479 63.100 -0.328 0.000 0.777 66 P CB 0.594 32.088 31.700 -0.343 0.000 0.814 67 L N -0.682 120.415 121.223 -0.211 0.000 2.685 67 L HA 0.194 4.534 4.340 -0.000 0.000 0.233 67 L C 0.419 177.253 176.870 -0.060 0.000 1.173 67 L CA -0.165 54.619 54.840 -0.093 0.000 0.961 67 L CB -0.609 41.403 42.059 -0.079 0.000 1.217 67 L HN -0.178 nan 8.230 nan 0.000 0.478 68 S N 0.327 115.990 115.700 -0.061 0.000 3.549 68 S HA -0.209 4.261 4.470 -0.000 0.000 0.366 68 S C 0.715 175.319 174.600 0.007 0.000 1.012 68 S CA 0.694 58.883 58.200 -0.019 0.000 1.141 68 S CB -0.971 62.221 63.200 -0.013 0.000 0.910 68 S HN 0.464 nan 8.310 nan 0.000 0.471 69 R N 1.138 121.653 120.500 0.026 0.000 2.527 69 R HA 0.615 4.955 4.340 -0.000 0.000 0.243 69 R C 0.501 176.821 176.300 0.033 0.000 1.206 69 R CA -0.365 55.741 56.100 0.009 0.000 1.134 69 R CB 0.538 30.814 30.300 -0.041 0.000 1.347 69 R HN 0.265 nan 8.270 nan 0.000 0.580 70 K N -0.340 120.011 120.400 -0.083 0.000 2.139 70 K HA 0.218 4.538 4.320 -0.000 0.000 0.243 70 K C -0.779 175.539 176.600 -0.471 0.000 0.983 70 K CA -0.814 55.392 56.287 -0.134 0.000 0.890 70 K CB 1.161 33.621 32.500 -0.066 0.000 1.090 70 K HN 0.499 nan 8.250 nan 0.000 0.445 71 H N -0.328 118.385 119.070 -0.595 0.000 2.886 71 H HA 0.271 4.826 4.556 -0.000 0.000 0.329 71 H C -0.127 175.037 175.328 -0.274 0.000 1.044 71 H CA 0.883 56.557 56.048 -0.624 0.000 1.456 71 H CB 0.483 30.128 29.762 -0.196 0.000 1.464 71 H HN 0.702 nan 8.280 nan 0.000 0.573 72 G N 2.241 110.597 108.800 -0.741 0.000 2.827 72 G HA2 0.492 4.452 3.960 -0.000 0.000 0.296 72 G HA3 0.492 4.452 3.960 -0.000 0.000 0.296 72 G C -0.318 174.302 174.900 -0.466 0.000 1.362 72 G CA -0.582 44.245 45.100 -0.455 0.000 0.809 72 G HN 0.883 nan 8.290 nan 0.000 0.522 73 G N -0.709 107.964 108.800 -0.213 0.000 2.537 73 G HA2 0.511 4.471 3.960 -0.000 0.000 0.273 73 G HA3 0.511 4.471 3.960 -0.000 0.000 0.273 73 G C -0.913 173.929 174.900 -0.096 0.000 1.189 73 G CA -0.809 44.220 45.100 -0.119 0.000 0.881 73 G HN 0.341 nan 8.290 nan 0.000 0.535 74 P HA -0.055 nan 4.420 nan 0.000 0.222 74 P C 1.205 178.498 177.300 -0.011 0.000 1.147 74 P CA 0.908 64.000 63.100 -0.014 0.000 0.790 74 P CB 0.340 32.058 31.700 0.030 0.000 0.780 75 K N -0.385 120.007 120.400 -0.014 0.000 2.361 75 K HA 0.066 4.386 4.320 -0.000 0.000 0.196 75 K C 0.348 176.935 176.600 -0.022 0.000 1.039 75 K CA 0.354 56.635 56.287 -0.010 0.000 1.001 75 K CB -0.508 31.989 32.500 -0.004 0.000 0.795 75 K HN 0.237 nan 8.250 nan 0.000 0.495 76 D N 1.543 121.918 120.400 -0.042 0.000 2.399 76 D HA -0.040 4.600 4.640 -0.000 0.000 0.241 76 D C 1.245 177.516 176.300 -0.049 0.000 1.133 76 D CA 0.062 54.031 54.000 -0.051 0.000 0.890 76 D CB 1.006 41.759 40.800 -0.078 0.000 1.201 76 D HN -0.077 nan 8.370 nan 0.000 0.432 77 E N 0.790 120.966 120.200 -0.040 0.000 2.107 77 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 77 E C -0.012 176.557 176.600 -0.052 0.000 0.982 77 E CA 0.579 56.958 56.400 -0.035 0.000 0.809 77 E CB 0.258 29.944 29.700 -0.024 0.000 0.756 77 E HN 0.364 nan 8.360 nan 0.000 0.459 78 E N 1.212 121.372 120.200 -0.067 0.000 1.893 78 E HA 0.082 4.432 4.350 -0.000 0.000 0.269 78 E C -0.719 175.792 176.600 -0.149 0.000 1.129 78 E CA -0.164 56.182 56.400 -0.091 0.000 0.904 78 E CB -0.147 29.506 29.700 -0.078 0.000 1.077 78 E HN 0.112 nan 8.360 nan 0.000 0.407 79 R N 1.645 122.046 120.500 -0.165 0.000 2.764 79 R HA 0.488 4.828 4.340 -0.000 0.000 0.270 79 R C -0.772 175.405 176.300 -0.205 0.000 1.014 79 R CA -0.969 54.984 56.100 -0.246 0.000 0.904 79 R CB 0.758 30.950 30.300 -0.179 0.000 1.236 79 R HN 0.302 nan 8.270 nan 0.000 0.466 80 H N -0.200 118.816 119.070 -0.090 0.000 2.690 80 H HA 0.070 4.626 4.556 -0.000 0.000 0.365 80 H C 1.137 176.375 175.328 -0.150 0.000 1.142 80 H CA -0.532 55.456 56.048 -0.100 0.000 1.417 80 H CB 1.405 31.178 29.762 0.018 0.000 1.446 80 H HN 0.282 nan 8.280 nan 0.000 0.599 81 V N 2.281 122.104 119.914 -0.152 0.000 2.324 81 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 81 V C 2.297 178.374 176.094 -0.029 0.000 1.060 81 V CA 2.411 64.574 62.300 -0.228 0.000 1.042 81 V CB -0.770 30.682 31.823 -0.620 0.000 0.650 81 V HN 1.081 nan 8.190 nan 0.000 0.450 82 G N -0.841 107.985 108.800 0.044 0.000 2.848 82 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.208 82 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.208 82 G C 0.229 175.143 174.900 0.024 0.000 1.152 82 G CA -0.063 45.089 45.100 0.087 0.000 0.789 82 G HN 0.464 nan 8.290 nan 0.000 0.531 83 D N 0.740 121.175 120.400 0.058 0.000 2.348 83 D HA 0.172 4.811 4.640 -0.000 0.000 0.259 83 D C 1.057 177.367 176.300 0.017 0.000 1.296 83 D CA 0.127 54.142 54.000 0.024 0.000 0.931 83 D CB 1.220 41.980 40.800 -0.068 0.000 1.067 83 D HN 0.127 nan 8.370 nan 0.000 0.503 84 L N 1.473 122.718 121.223 0.037 0.000 2.728 84 L HA 0.240 4.580 4.340 -0.000 0.000 0.238 84 L C 1.564 178.544 176.870 0.183 0.000 1.143 84 L CA -0.207 54.703 54.840 0.116 0.000 0.937 84 L CB -0.126 42.011 42.059 0.129 0.000 1.225 84 L HN 0.571 nan 8.230 nan 0.000 0.507 85 G N 1.083 109.962 108.800 0.133 0.000 2.514 85 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.265 85 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.265 85 G C -0.202 174.810 174.900 0.186 0.000 1.150 85 G CA -0.325 44.852 45.100 0.129 0.000 0.959 85 G HN 0.282 nan 8.290 nan 0.000 0.556 86 N N 0.045 118.833 118.700 0.146 0.000 2.362 86 N HA 0.659 5.399 4.740 -0.000 0.000 0.299 86 N C 0.045 175.597 175.510 0.070 0.000 1.170 86 N CA 0.283 53.412 53.050 0.132 0.000 0.825 86 N CB 2.142 40.676 38.487 0.079 0.000 1.299 86 N HN 1.318 nan 8.380 nan 0.000 0.502 87 V N -1.850 118.080 119.914 0.027 0.000 2.919 87 V HA 0.744 4.864 4.120 -0.000 0.000 0.316 87 V C -0.147 175.955 176.094 0.013 0.000 1.077 87 V CA -0.528 61.721 62.300 -0.085 0.000 0.977 87 V CB 1.706 33.338 31.823 -0.318 0.000 1.039 87 V HN 0.563 nan 8.190 nan 0.000 0.441 88 T N 2.813 117.364 114.554 -0.005 0.000 2.791 88 T HA 0.759 5.109 4.350 -0.000 0.000 0.288 88 T C 0.025 174.750 174.700 0.042 0.000 0.999 88 T CA 0.116 62.237 62.100 0.036 0.000 0.952 88 T CB 1.151 70.025 68.868 0.010 0.000 0.938 88 T HN 1.333 nan 8.240 nan 0.000 0.444 89 A N 3.712 126.598 122.820 0.110 0.000 2.328 89 A HA 0.580 4.900 4.320 -0.000 0.000 0.284 89 A C 0.499 178.113 177.584 0.050 0.000 1.160 89 A CA -0.831 51.249 52.037 0.072 0.000 0.818 89 A CB 0.155 19.222 19.000 0.111 0.000 1.087 89 A HN 0.861 nan 8.150 nan 0.000 0.504 90 D N 1.873 122.287 120.400 0.023 0.000 2.414 90 D HA 0.075 4.715 4.640 -0.000 0.000 0.259 90 D C 0.953 177.266 176.300 0.021 0.000 1.269 90 D CA -0.464 53.546 54.000 0.017 0.000 1.028 90 D CB 0.424 41.228 40.800 0.007 0.000 1.093 90 D HN 0.301 nan 8.370 nan 0.000 0.545 91 K N -0.509 119.900 120.400 0.015 0.000 2.063 91 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 91 K C 1.187 177.795 176.600 0.014 0.000 1.048 91 K CA 1.688 57.985 56.287 0.015 0.000 0.928 91 K CB -0.506 32.001 32.500 0.010 0.000 0.713 91 K HN 0.663 nan 8.250 nan 0.000 0.442 92 D N -1.512 118.894 120.400 0.009 0.000 2.363 92 D HA -0.021 4.619 4.640 -0.000 0.000 0.220 92 D C 0.986 177.289 176.300 0.004 0.000 0.994 92 D CA 0.981 54.985 54.000 0.006 0.000 0.890 92 D CB -0.134 40.667 40.800 0.002 0.000 0.906 92 D HN 0.298 nan 8.370 nan 0.000 0.530 93 G N -0.894 107.911 108.800 0.009 0.000 2.131 93 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.223 93 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.223 93 G C -0.129 174.760 174.900 -0.018 0.000 0.990 93 G CA 0.059 45.161 45.100 0.004 0.000 0.671 93 G HN 0.380 nan 8.290 nan 0.000 0.521 94 V N 0.778 120.684 119.914 -0.014 0.000 2.398 94 V HA 0.772 4.892 4.120 -0.000 0.000 0.286 94 V C 0.651 176.728 176.094 -0.028 0.000 1.026 94 V CA -0.212 62.072 62.300 -0.027 0.000 0.868 94 V CB 1.585 33.397 31.823 -0.019 0.000 0.982 94 V HN 1.131 nan 8.190 nan 0.000 0.443 95 A N 3.626 126.415 122.820 -0.052 0.000 2.252 95 A HA 0.476 4.796 4.320 -0.000 0.000 0.309 95 A C -0.075 177.464 177.584 -0.076 0.000 1.285 95 A CA -0.534 51.464 52.037 -0.064 0.000 0.900 95 A CB 0.053 18.994 19.000 -0.098 0.000 1.157 95 A HN 0.805 nan 8.150 nan 0.000 0.536 96 D N 3.310 123.678 120.400 -0.053 0.000 2.468 96 D HA 0.217 4.857 4.640 -0.000 0.000 0.218 96 D C -0.045 176.223 176.300 -0.054 0.000 1.155 96 D CA 0.183 54.160 54.000 -0.038 0.000 0.924 96 D CB 1.148 41.942 40.800 -0.011 0.000 1.029 96 D HN 0.249 nan 8.370 nan 0.000 0.515 97 V N 1.767 121.622 119.914 -0.098 0.000 2.585 97 V HA 0.119 4.239 4.120 -0.000 0.000 0.296 97 V C 0.746 176.826 176.094 -0.023 0.000 1.035 97 V CA 0.367 62.576 62.300 -0.151 0.000 1.084 97 V CB 1.253 32.884 31.823 -0.321 0.000 0.953 97 V HN 0.396 nan 8.190 nan 0.000 0.483 98 S N 5.580 121.271 115.700 -0.016 0.000 2.680 98 S HA 0.685 5.154 4.470 -0.000 0.000 0.262 98 S C -1.070 173.555 174.600 0.040 0.000 1.138 98 S CA -0.462 57.769 58.200 0.051 0.000 1.072 98 S CB 0.294 63.515 63.200 0.035 0.000 1.097 98 S HN 0.550 nan 8.310 nan 0.000 0.468 99 I N 2.864 123.481 120.570 0.078 0.000 2.865 99 I HA 0.535 4.705 4.170 -0.000 0.000 0.302 99 I C -0.560 175.621 176.117 0.107 0.000 1.140 99 I CA -0.680 60.674 61.300 0.091 0.000 1.021 99 I CB 2.435 40.516 38.000 0.135 0.000 1.233 99 I HN 0.556 nan 8.210 nan 0.000 0.427 100 E N 3.399 123.655 120.200 0.093 0.000 2.241 100 E HA 0.440 4.790 4.350 -0.000 0.000 0.263 100 E C -1.924 174.734 176.600 0.097 0.000 0.882 100 E CA -0.499 55.959 56.400 0.096 0.000 0.769 100 E CB 2.043 31.782 29.700 0.065 0.000 1.185 100 E HN 0.581 nan 8.360 nan 0.000 0.415 101 D N 1.722 122.193 120.400 0.117 0.000 2.738 101 D HA 0.342 4.982 4.640 -0.000 0.000 0.237 101 D C -0.545 175.819 176.300 0.108 0.000 1.123 101 D CA -0.464 53.602 54.000 0.110 0.000 0.856 101 D CB 2.031 42.909 40.800 0.129 0.000 1.552 101 D HN 0.228 nan 8.370 nan 0.000 0.480 102 S N 1.011 116.765 115.700 0.089 0.000 2.603 102 S HA 0.093 4.563 4.470 -0.000 0.000 0.232 102 S C 1.334 175.992 174.600 0.097 0.000 1.016 102 S CA -0.251 57.999 58.200 0.084 0.000 0.976 102 S CB 0.644 63.881 63.200 0.061 0.000 0.921 102 S HN 0.398 nan 8.310 nan 0.000 0.516 103 V N 2.371 122.349 119.914 0.108 0.000 2.599 103 V HA 0.169 4.289 4.120 -0.000 0.000 0.245 103 V C 1.039 177.253 176.094 0.200 0.000 1.046 103 V CA 0.570 62.957 62.300 0.144 0.000 1.065 103 V CB -0.506 31.366 31.823 0.081 0.000 0.703 103 V HN 0.560 nan 8.190 nan 0.000 0.464 104 I N -1.181 119.484 120.570 0.159 0.000 2.696 104 I HA 0.501 4.671 4.170 -0.000 0.000 0.284 104 I C 0.102 176.324 176.117 0.173 0.000 1.129 104 I CA 0.598 62.007 61.300 0.182 0.000 1.410 104 I CB 0.893 38.991 38.000 0.164 0.000 1.399 104 I HN 0.038 nan 8.210 nan 0.000 0.579 105 S N 3.677 119.479 115.700 0.170 0.000 2.632 105 S HA 0.600 5.070 4.470 -0.000 0.000 0.289 105 S C 0.142 174.776 174.600 0.057 0.000 1.115 105 S CA -0.929 57.339 58.200 0.113 0.000 0.889 105 S CB 1.681 64.941 63.200 0.099 0.000 1.116 105 S HN 0.715 nan 8.310 nan 0.000 0.486 106 L N 2.211 123.456 121.223 0.037 0.000 2.653 106 L HA 0.343 4.683 4.340 -0.000 0.000 0.231 106 L C 0.213 177.081 176.870 -0.003 0.000 1.153 106 L CA -0.090 54.745 54.840 -0.008 0.000 0.933 106 L CB -0.216 41.847 42.059 0.007 0.000 1.175 106 L HN 0.647 nan 8.230 nan 0.000 0.473 107 S N -2.219 113.491 115.700 0.018 0.000 2.672 107 S HA 0.816 5.286 4.470 -0.000 0.000 0.271 107 S C 0.054 174.670 174.600 0.028 0.000 1.171 107 S CA -0.286 57.923 58.200 0.015 0.000 0.817 107 S CB 1.823 65.030 63.200 0.012 0.000 1.150 107 S HN 0.271 nan 8.310 nan 0.000 0.478 108 G N 1.019 109.832 108.800 0.021 0.000 2.569 108 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.259 108 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.259 108 G C -0.155 174.781 174.900 0.060 0.000 1.263 108 G CA 0.577 45.690 45.100 0.021 0.000 0.928 108 G HN 0.805 nan 8.290 nan 0.000 0.572 109 D N 0.004 120.442 120.400 0.064 0.000 2.333 109 D HA 0.045 4.685 4.640 -0.000 0.000 0.208 109 D C 1.327 177.855 176.300 0.381 0.000 0.984 109 D CA 0.680 54.777 54.000 0.162 0.000 0.873 109 D CB 0.015 40.883 40.800 0.114 0.000 0.935 109 D HN 0.611 nan 8.370 nan 0.000 0.521 110 H N -0.184 118.971 119.070 0.142 0.000 2.568 110 H HA 0.163 4.719 4.556 -0.000 0.000 0.302 110 H C 0.346 175.842 175.328 0.279 0.000 1.065 110 H CA -0.740 55.451 56.048 0.237 0.000 1.140 110 H CB 0.326 30.150 29.762 0.102 0.000 1.474 110 H HN -0.011 nan 8.280 nan 0.000 0.545 111 C N 2.121 121.584 119.300 0.271 0.000 2.632 111 C HA 0.101 4.561 4.460 -0.000 0.000 0.415 111 C C 1.938 176.866 174.990 -0.104 0.000 1.332 111 C CA -0.298 58.761 59.018 0.069 0.000 1.874 111 C CB -1.254 26.494 27.740 0.013 0.000 2.596 111 C HN 0.744 nan 8.230 nan 0.000 0.590 112 I N 4.215 124.681 120.570 -0.173 0.000 4.018 112 I HA 0.379 4.549 4.170 -0.000 0.000 0.337 112 I C 0.473 176.376 176.117 -0.357 0.000 1.327 112 I CA -0.147 60.947 61.300 -0.343 0.000 1.100 112 I CB -0.302 37.538 38.000 -0.265 0.000 1.025 112 I HN 0.462 nan 8.210 nan 0.000 0.396 113 I N 3.631 124.035 120.570 -0.278 0.000 2.710 113 I HA 0.119 4.289 4.170 -0.000 0.000 0.286 113 I C 1.523 177.519 176.117 -0.200 0.000 1.181 113 I CA 1.414 62.574 61.300 -0.235 0.000 1.430 113 I CB 0.452 38.353 38.000 -0.164 0.000 1.367 113 I HN 0.571 nan 8.210 nan 0.000 0.577 114 G N 5.102 113.799 108.800 -0.171 0.000 2.162 114 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 114 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 114 G C 0.357 175.169 174.900 -0.148 0.000 0.976 114 G CA -0.140 44.882 45.100 -0.130 0.000 0.655 114 G HN 0.640 nan 8.290 nan 0.000 0.533 115 R N -0.673 119.696 120.500 -0.218 0.000 2.797 115 R HA 0.678 5.018 4.340 -0.000 0.000 0.251 115 R C -0.532 175.665 176.300 -0.172 0.000 1.107 115 R CA -0.475 55.483 56.100 -0.238 0.000 1.084 115 R CB 0.852 30.899 30.300 -0.423 0.000 1.205 115 R HN 0.108 nan 8.270 nan 0.000 0.515 116 T N 1.795 116.266 114.554 -0.137 0.000 2.767 116 T HA 0.295 4.645 4.350 -0.000 0.000 0.284 116 T C -0.732 173.909 174.700 -0.098 0.000 0.973 116 T CA -0.541 61.508 62.100 -0.085 0.000 0.996 116 T CB 0.894 69.739 68.868 -0.038 0.000 0.927 116 T HN 0.151 nan 8.240 nan 0.000 0.456 117 L N 5.078 126.255 121.223 -0.076 0.000 2.312 117 L HA 0.792 5.132 4.340 -0.000 0.000 0.281 117 L C -0.614 176.219 176.870 -0.061 0.000 1.070 117 L CA -0.312 54.471 54.840 -0.094 0.000 0.805 117 L CB 1.231 43.279 42.059 -0.018 0.000 1.174 117 L HN 0.449 nan 8.230 nan 0.000 0.434 118 V N 5.908 125.772 119.914 -0.083 0.000 2.841 118 V HA 0.640 4.760 4.120 -0.000 0.000 0.310 118 V C -1.380 174.775 176.094 0.101 0.000 1.090 118 V CA -0.587 61.707 62.300 -0.010 0.000 0.930 118 V CB 2.451 34.258 31.823 -0.026 0.000 1.014 118 V HN 0.628 nan 8.190 nan 0.000 0.425 119 V N 6.432 126.420 119.914 0.123 0.000 2.581 119 V HA 0.676 4.796 4.120 -0.000 0.000 0.303 119 V C -0.448 175.699 176.094 0.088 0.000 1.041 119 V CA -0.239 62.196 62.300 0.226 0.000 0.907 119 V CB 1.706 33.653 31.823 0.207 0.000 0.994 119 V HN 1.014 nan 8.190 nan 0.000 0.442 120 H N 3.120 122.290 119.070 0.167 0.000 2.676 120 H HA 0.321 4.876 4.556 -0.000 0.000 0.352 120 H C 0.556 176.029 175.328 0.242 0.000 1.193 120 H CA -0.104 56.040 56.048 0.160 0.000 1.243 120 H CB 2.155 32.003 29.762 0.144 0.000 1.751 120 H HN 0.841 nan 8.280 nan 0.000 0.567 121 E N 0.851 121.236 120.200 0.308 0.000 2.085 121 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 121 E C 0.023 176.777 176.600 0.256 0.000 0.994 121 E CA 1.390 57.945 56.400 0.258 0.000 0.801 121 E CB 0.300 30.097 29.700 0.162 0.000 0.743 121 E HN 0.510 nan 8.360 nan 0.000 0.453 122 K N -1.605 118.896 120.400 0.169 0.000 2.250 122 K HA 0.605 4.925 4.320 -0.000 0.000 0.261 122 K C -0.956 175.642 176.600 -0.003 0.000 1.047 122 K CA -0.454 55.825 56.287 -0.012 0.000 0.884 122 K CB 0.741 33.236 32.500 -0.008 0.000 1.476 122 K HN -0.036 nan 8.250 nan 0.000 0.445 123 A N 1.276 124.063 122.820 -0.055 0.000 2.498 123 A HA 0.045 4.365 4.320 -0.000 0.000 0.239 123 A C -0.154 177.443 177.584 0.020 0.000 1.068 123 A CA 0.151 52.179 52.037 -0.016 0.000 0.766 123 A CB -0.241 18.743 19.000 -0.027 0.000 1.003 123 A HN 0.648 nan 8.150 nan 0.000 0.497 124 D N 1.565 121.996 120.400 0.052 0.000 2.401 124 D HA 0.068 4.708 4.640 -0.000 0.000 0.254 124 D C 0.398 176.747 176.300 0.081 0.000 1.192 124 D CA 0.019 54.066 54.000 0.077 0.000 0.885 124 D CB 0.811 41.698 40.800 0.144 0.000 1.147 124 D HN 0.539 nan 8.370 nan 0.000 0.478 125 D N 3.731 124.172 120.400 0.069 0.000 2.336 125 D HA -0.060 4.580 4.640 -0.000 0.000 0.229 125 D C 1.219 177.570 176.300 0.085 0.000 1.061 125 D CA -0.132 53.902 54.000 0.056 0.000 0.875 125 D CB -0.570 40.247 40.800 0.028 0.000 0.904 125 D HN 0.571 nan 8.370 nan 0.000 0.525 126 L N -1.395 119.924 121.223 0.161 0.000 4.040 126 L HA -0.224 4.116 4.340 -0.000 0.000 0.410 126 L C 1.313 178.260 176.870 0.128 0.000 1.187 126 L CA 0.217 55.135 54.840 0.131 0.000 0.956 126 L CB -2.180 39.900 42.059 0.035 0.000 2.022 126 L HN 0.422 nan 8.230 nan 0.000 0.897 127 G N -0.652 108.284 108.800 0.226 0.000 2.157 127 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.248 127 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.248 127 G C 0.566 175.501 174.900 0.058 0.000 0.979 127 G CA 0.508 45.699 45.100 0.153 0.000 0.650 127 G HN 0.506 nan 8.290 nan 0.000 0.529 128 K N 0.179 120.607 120.400 0.046 0.000 2.455 128 K HA 0.355 4.675 4.320 -0.000 0.000 0.206 128 K C 1.904 178.513 176.600 0.015 0.000 1.027 128 K CA 0.289 56.589 56.287 0.022 0.000 1.113 128 K CB 1.009 33.519 32.500 0.017 0.000 0.850 128 K HN 0.266 nan 8.250 nan 0.000 0.503 129 G N 0.733 109.541 108.800 0.014 0.000 2.880 129 G HA2 0.081 4.041 3.960 -0.000 0.000 0.209 129 G HA3 0.081 4.041 3.960 -0.000 0.000 0.209 129 G C 0.948 175.849 174.900 0.002 0.000 1.157 129 G CA 0.330 45.434 45.100 0.006 0.000 0.779 129 G HN 0.371 nan 8.290 nan 0.000 0.539 130 G N 0.156 108.958 108.800 0.002 0.000 2.176 130 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.252 130 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.252 130 G C 0.011 174.909 174.900 -0.002 0.000 1.024 130 G CA 0.522 45.623 45.100 0.000 0.000 0.755 130 G HN 1.120 nan 8.290 nan 0.000 0.507 131 N N -1.946 116.751 118.700 -0.005 0.000 2.774 131 N HA 0.496 5.236 4.740 -0.000 0.000 0.264 131 N C 0.554 176.056 175.510 -0.013 0.000 1.415 131 N CA -0.383 52.663 53.050 -0.008 0.000 0.815 131 N CB 0.587 39.069 38.487 -0.008 0.000 1.514 131 N HN 0.031 nan 8.380 nan 0.000 0.523 132 E N -0.682 119.510 120.200 -0.014 0.000 2.072 132 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 132 E C 0.669 177.249 176.600 -0.033 0.000 0.985 132 E CA 1.028 57.417 56.400 -0.018 0.000 0.801 132 E CB 0.109 29.801 29.700 -0.014 0.000 0.750 132 E HN 0.530 nan 8.360 nan 0.000 0.452 133 E N 0.255 120.433 120.200 -0.037 0.000 2.110 133 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 133 E C 2.040 178.585 176.600 -0.092 0.000 0.988 133 E CA 0.728 57.092 56.400 -0.061 0.000 0.804 133 E CB -0.354 29.319 29.700 -0.045 0.000 0.745 133 E HN 0.114 nan 8.360 nan 0.000 0.458 134 S N -0.064 115.599 115.700 -0.061 0.000 2.353 134 S HA -0.159 4.311 4.470 -0.000 0.000 0.222 134 S C 2.010 176.581 174.600 -0.049 0.000 1.035 134 S CA 2.037 60.203 58.200 -0.055 0.000 1.025 134 S CB -0.276 62.916 63.200 -0.014 0.000 0.902 134 S HN 0.284 nan 8.310 nan 0.000 0.440 135 T N 1.587 116.126 114.554 -0.024 0.000 2.759 135 T HA -0.066 4.284 4.350 -0.000 0.000 0.269 135 T C 1.804 176.501 174.700 -0.005 0.000 1.042 135 T CA 1.529 63.629 62.100 0.001 0.000 1.140 135 T CB -0.208 68.659 68.868 -0.003 0.000 0.864 135 T HN 0.457 nan 8.240 nan 0.000 0.455 136 K N 0.429 120.789 120.400 -0.066 0.000 2.098 136 K HA 0.025 4.345 4.320 -0.000 0.000 0.203 136 K C 2.266 178.721 176.600 -0.242 0.000 1.051 136 K CA 1.461 57.696 56.287 -0.086 0.000 0.957 136 K CB 0.215 32.655 32.500 -0.099 0.000 0.738 136 K HN 0.452 nan 8.250 nan 0.000 0.447 137 T N -5.002 109.285 114.554 -0.444 0.000 3.130 137 T HA 0.254 4.604 4.350 -0.000 0.000 0.288 137 T C 1.105 175.244 174.700 -0.936 0.000 0.936 137 T CA 0.198 61.867 62.100 -0.718 0.000 0.897 137 T CB 1.135 69.764 68.868 -0.398 0.000 1.178 137 T HN 0.256 nan 8.240 nan 0.000 0.543 138 G N 2.768 111.088 108.800 -0.800 0.000 2.159 138 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.256 138 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.256 138 G C 0.228 175.044 174.900 -0.140 0.000 0.977 138 G CA 0.330 45.240 45.100 -0.316 0.000 0.652 138 G HN 1.022 nan 8.290 nan 0.000 0.531 139 N N -1.544 117.061 118.700 -0.158 0.000 2.738 139 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 139 N C 1.094 176.576 175.510 -0.047 0.000 1.047 139 N CA 0.928 53.932 53.050 -0.077 0.000 0.707 139 N CB -1.106 37.354 38.487 -0.046 0.000 0.937 139 N HN 1.580 nan 8.380 nan 0.000 0.545 140 A N 0.548 123.317 122.820 -0.085 0.000 2.370 140 A HA 0.498 4.818 4.320 -0.000 0.000 0.238 140 A C 1.461 179.104 177.584 0.097 0.000 1.289 140 A CA 1.291 53.301 52.037 -0.045 0.000 0.885 140 A CB -0.241 18.648 19.000 -0.185 0.000 0.961 140 A HN 1.199 nan 8.150 nan 0.000 0.499 141 G N 0.078 108.940 108.800 0.103 0.000 2.562 141 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.250 141 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.250 141 G C 0.400 175.456 174.900 0.260 0.000 1.269 141 G CA 0.189 45.378 45.100 0.147 0.000 0.919 141 G HN 1.782 nan 8.290 nan 0.000 0.574 142 S N -0.210 115.596 115.700 0.178 0.000 2.603 142 S HA 0.615 5.085 4.470 -0.000 0.000 0.268 142 S C 0.453 175.048 174.600 -0.008 0.000 1.317 142 S CA 0.042 58.306 58.200 0.106 0.000 1.012 142 S CB 1.209 64.440 63.200 0.053 0.000 0.926 142 S HN 0.798 nan 8.310 nan 0.000 0.539 143 R N 1.595 121.998 120.500 -0.162 0.000 2.267 143 R HA 0.309 4.649 4.340 -0.000 0.000 0.319 143 R C 0.559 176.756 176.300 -0.171 0.000 1.067 143 R CA -0.250 55.622 56.100 -0.380 0.000 0.936 143 R CB 0.325 30.453 30.300 -0.288 0.000 1.006 143 R HN 0.671 nan 8.270 nan 0.000 0.452 144 L N 1.570 122.705 121.223 -0.146 0.000 2.253 144 L HA 0.270 4.610 4.340 -0.000 0.000 0.205 144 L C 0.666 177.502 176.870 -0.056 0.000 1.078 144 L CA 0.383 55.184 54.840 -0.065 0.000 0.805 144 L CB 0.201 42.236 42.059 -0.040 0.000 0.963 144 L HN 0.643 nan 8.230 nan 0.000 0.459 145 A N -0.802 121.983 122.820 -0.059 0.000 2.566 145 A HA 0.583 4.903 4.320 -0.000 0.000 0.297 145 A C -1.035 176.534 177.584 -0.025 0.000 1.059 145 A CA -0.680 51.337 52.037 -0.033 0.000 0.691 145 A CB 1.066 20.054 19.000 -0.020 0.000 1.282 145 A HN 0.254 nan 8.150 nan 0.000 0.401 146 c N -0.438 118.152 118.600 -0.017 0.000 3.323 146 c HA 1.089 5.659 4.570 -0.000 0.000 0.324 146 c C 0.216 174.304 174.090 -0.003 0.000 1.428 146 c CA -0.106 56.216 56.329 -0.011 0.000 1.368 146 c CB 1.245 43.741 42.510 -0.024 0.000 1.731 146 c HN 2.495 nan 8.230 nan 0.000 0.455 147 G N -0.379 108.419 108.800 -0.004 0.000 2.547 147 G HA2 0.583 4.543 3.960 -0.000 0.000 0.291 147 G HA3 0.583 4.543 3.960 -0.000 0.000 0.291 147 G C -1.727 173.163 174.900 -0.018 0.000 1.471 147 G CA -0.439 44.658 45.100 -0.006 0.000 0.798 147 G HN 1.267 nan 8.290 nan 0.000 0.504 148 V N 1.146 121.045 119.914 -0.025 0.000 2.583 148 V HA 0.305 4.425 4.120 -0.000 0.000 0.287 148 V C 0.653 176.712 176.094 -0.059 0.000 1.051 148 V CA -0.317 61.955 62.300 -0.047 0.000 1.010 148 V CB 1.205 33.003 31.823 -0.041 0.000 0.988 148 V HN 0.533 nan 8.190 nan 0.000 0.478 149 I N 4.323 124.827 120.570 -0.110 0.000 2.452 149 I HA 0.428 4.598 4.170 -0.000 0.000 0.287 149 I C 0.968 177.002 176.117 -0.139 0.000 1.079 149 I CA 0.574 61.780 61.300 -0.157 0.000 1.387 149 I CB 0.630 38.424 38.000 -0.344 0.000 1.404 149 I HN 0.748 nan 8.210 nan 0.000 0.522 150 G N 6.452 115.197 108.800 -0.091 0.000 2.473 150 G HA2 0.664 4.624 3.960 -0.000 0.000 0.321 150 G HA3 0.664 4.624 3.960 -0.000 0.000 0.321 150 G C -0.443 174.423 174.900 -0.058 0.000 1.200 150 G CA -0.867 44.192 45.100 -0.067 0.000 0.963 150 G HN 0.495 nan 8.290 nan 0.000 0.483 151 I N 1.232 121.774 120.570 -0.046 0.000 2.668 151 I HA 0.292 4.462 4.170 -0.000 0.000 0.285 151 I C 0.946 177.059 176.117 -0.006 0.000 1.168 151 I CA 0.193 61.477 61.300 -0.026 0.000 1.424 151 I CB 0.796 38.783 38.000 -0.021 0.000 1.377 151 I HN 0.476 nan 8.210 nan 0.000 0.560 152 A N 6.385 129.211 122.820 0.010 0.000 2.330 152 A HA 0.499 4.819 4.320 -0.000 0.000 0.329 152 A C -0.320 177.282 177.584 0.029 0.000 1.135 152 A CA -0.579 51.470 52.037 0.020 0.000 0.817 152 A CB 1.386 20.402 19.000 0.027 0.000 1.269 152 A HN 0.737 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.818 119.800 0.029 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481