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_E 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 0.035 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.000 19.000 0.001 0.000 0.831 2 T N 1.014 115.595 114.554 0.045 0.000 2.851 2 T HA 0.082 4.432 4.350 -0.000 0.000 0.262 2 T C 0.920 175.676 174.700 0.092 0.000 1.043 2 T CA 1.466 63.605 62.100 0.065 0.000 1.140 2 T CB -0.045 68.860 68.868 0.063 0.000 0.872 2 T HN 0.608 nan 8.240 nan 0.000 0.446 3 K N 0.082 120.534 120.400 0.086 0.000 2.340 3 K HA 0.776 5.095 4.320 -0.000 0.000 0.244 3 K C -1.011 175.635 176.600 0.076 0.000 0.973 3 K CA -0.765 55.592 56.287 0.116 0.000 0.828 3 K CB 2.419 34.990 32.500 0.119 0.000 1.226 3 K HN 0.180 nan 8.250 nan 0.000 0.437 4 A N 0.643 123.527 122.820 0.107 0.000 2.583 4 A HA 0.826 5.145 4.320 -0.000 0.000 0.289 4 A C -1.737 175.917 177.584 0.117 0.000 1.151 4 A CA -0.668 51.383 52.037 0.023 0.000 0.695 4 A CB 1.886 20.782 19.000 -0.174 0.000 1.290 4 A HN 0.401 nan 8.150 nan 0.000 0.419 5 V N -1.400 118.543 119.914 0.048 0.000 3.242 5 V HA 0.702 4.822 4.120 -0.000 0.000 0.298 5 V C -1.672 174.455 176.094 0.056 0.000 1.352 5 V CA 0.068 62.426 62.300 0.096 0.000 1.052 5 V CB 1.903 33.734 31.823 0.014 0.000 1.101 5 V HN 2.077 nan 8.190 nan 0.000 0.446 6 C N 4.435 123.791 119.300 0.093 0.000 2.871 6 C HA 0.721 5.181 4.460 -0.000 0.000 0.378 6 C C -1.160 173.849 174.990 0.032 0.000 1.052 6 C CA -0.335 58.717 59.018 0.056 0.000 1.250 6 C CB 0.555 28.364 27.740 0.115 0.000 1.689 6 C HN 0.872 nan 8.230 nan 0.000 0.506 7 V N 7.241 127.156 119.914 0.002 0.000 2.385 7 V HA 0.362 4.482 4.120 -0.000 0.000 0.269 7 V C 0.207 176.297 176.094 -0.008 0.000 1.043 7 V CA -0.167 62.129 62.300 -0.007 0.000 0.906 7 V CB 1.201 33.014 31.823 -0.016 0.000 0.995 7 V HN 0.762 nan 8.190 nan 0.000 0.467 8 L N 6.584 127.805 121.223 -0.003 0.000 2.276 8 L HA 0.573 4.913 4.340 -0.000 0.000 0.286 8 L C 0.242 177.100 176.870 -0.020 0.000 1.061 8 L CA -0.102 54.734 54.840 -0.007 0.000 0.807 8 L CB 0.717 42.784 42.059 0.012 0.000 1.177 8 L HN 0.554 nan 8.230 nan 0.000 0.429 9 K N 2.072 122.455 120.400 -0.029 0.000 2.509 9 K HA 0.856 5.175 4.320 -0.000 0.000 0.266 9 K C -0.485 176.092 176.600 -0.038 0.000 0.987 9 K CA -0.766 55.502 56.287 -0.031 0.000 0.868 9 K CB 2.674 35.158 32.500 -0.028 0.000 1.421 9 K HN 0.709 nan 8.250 nan 0.000 0.444 10 G N -0.111 108.668 108.800 -0.035 0.000 2.488 10 G HA2 0.157 4.117 3.960 -0.000 0.000 0.301 10 G HA3 0.157 4.117 3.960 -0.000 0.000 0.301 10 G C -0.517 174.365 174.900 -0.029 0.000 1.339 10 G CA -0.471 44.606 45.100 -0.038 0.000 0.803 10 G HN 0.370 nan 8.290 nan 0.000 0.482 11 D N -0.119 120.265 120.400 -0.027 0.000 2.178 11 D HA 0.031 4.671 4.640 -0.000 0.000 0.201 11 D C 1.898 178.188 176.300 -0.017 0.000 0.980 11 D CA 1.415 55.404 54.000 -0.019 0.000 0.842 11 D CB -0.328 40.463 40.800 -0.016 0.000 0.948 11 D HN 0.540 nan 8.370 nan 0.000 0.472 12 G N 1.023 109.811 108.800 -0.019 0.000 2.583 12 G HA2 0.142 4.102 3.960 -0.000 0.000 0.275 12 G HA3 0.142 4.102 3.960 -0.000 0.000 0.275 12 G C -1.461 173.428 174.900 -0.019 0.000 1.342 12 G CA -0.428 44.662 45.100 -0.017 0.000 1.030 12 G HN 0.046 nan 8.290 nan 0.000 0.520 13 P HA 0.106 nan 4.420 nan 0.000 0.255 13 P C 0.233 177.516 177.300 -0.029 0.000 1.248 13 P CA -0.117 62.971 63.100 -0.020 0.000 0.807 13 P CB 0.121 31.812 31.700 -0.016 0.000 1.150 14 V N 2.266 122.158 119.914 -0.036 0.000 2.637 14 V HA 0.218 4.338 4.120 -0.000 0.000 0.296 14 V C 0.516 176.584 176.094 -0.042 0.000 1.046 14 V CA 0.295 62.564 62.300 -0.050 0.000 1.066 14 V CB 0.018 31.803 31.823 -0.064 0.000 0.968 14 V HN 0.349 nan 8.190 nan 0.000 0.483 15 Q N 3.111 122.885 119.800 -0.043 0.000 2.666 15 Q HA 0.696 5.035 4.340 -0.000 0.000 0.276 15 Q C -0.730 175.249 176.000 -0.034 0.000 0.952 15 Q CA -0.563 55.219 55.803 -0.034 0.000 0.850 15 Q CB 1.885 30.606 28.738 -0.028 0.000 1.512 15 Q HN 1.000 nan 8.270 nan 0.000 0.395 16 G N 0.752 109.536 108.800 -0.027 0.000 2.430 16 G HA2 0.544 4.503 3.960 -0.000 0.000 0.300 16 G HA3 0.544 4.503 3.960 -0.000 0.000 0.300 16 G C -1.667 173.215 174.900 -0.029 0.000 1.330 16 G CA -0.712 44.369 45.100 -0.031 0.000 0.813 16 G HN 0.543 nan 8.290 nan 0.000 0.487 17 I N 0.563 121.104 120.570 -0.048 0.000 2.498 17 I HA 0.505 4.675 4.170 -0.000 0.000 0.290 17 I C -1.037 175.013 176.117 -0.112 0.000 1.032 17 I CA -0.770 60.491 61.300 -0.064 0.000 1.073 17 I CB 1.846 39.797 38.000 -0.081 0.000 1.251 17 I HN 0.199 nan 8.210 nan 0.000 0.426 18 I N 4.687 125.199 120.570 -0.096 0.000 2.533 18 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 18 I C -0.399 175.575 176.117 -0.239 0.000 1.056 18 I CA -0.676 60.510 61.300 -0.189 0.000 1.057 18 I CB 1.873 39.847 38.000 -0.044 0.000 1.240 18 I HN 0.577 nan 8.210 nan 0.000 0.423 19 N N 4.834 123.174 118.700 -0.601 0.000 2.443 19 N HA 0.733 5.473 4.740 -0.000 0.000 0.293 19 N C -1.323 173.908 175.510 -0.465 0.000 1.159 19 N CA -0.298 52.417 53.050 -0.558 0.000 0.904 19 N CB 1.611 39.360 38.487 -1.229 0.000 1.214 19 N HN 0.216 nan 8.380 nan 0.000 0.513 20 F N -0.122 119.764 119.950 -0.105 0.000 2.576 20 F HA 0.477 5.004 4.527 -0.000 0.000 0.313 20 F C -0.138 175.772 175.800 0.184 0.000 1.078 20 F CA -0.708 57.346 58.000 0.089 0.000 0.921 20 F CB 2.065 41.098 39.000 0.054 0.000 1.232 20 F HN 0.318 nan 8.300 nan 0.000 0.459 21 E N 1.828 122.270 120.200 0.404 0.000 2.287 21 E HA 0.229 4.578 4.350 -0.000 0.000 0.274 21 E C -1.753 174.975 176.600 0.214 0.000 0.896 21 E CA -0.578 56.002 56.400 0.299 0.000 0.788 21 E CB 1.796 31.689 29.700 0.322 0.000 1.244 21 E HN 0.729 nan 8.360 nan 0.000 0.408 22 Q N 4.812 124.709 119.800 0.163 0.000 2.523 22 Q HA 0.255 4.595 4.340 -0.000 0.000 0.251 22 Q C -0.010 176.044 176.000 0.089 0.000 1.033 22 Q CA -0.246 55.631 55.803 0.123 0.000 0.746 22 Q CB 0.836 29.644 28.738 0.117 0.000 1.189 22 Q HN 0.505 nan 8.270 nan 0.000 0.508 23 K N 1.273 121.718 120.400 0.076 0.000 2.097 23 K HA -0.059 4.260 4.320 -0.000 0.000 0.206 23 K C -0.167 176.460 176.600 0.044 0.000 1.049 23 K CA 1.073 57.393 56.287 0.055 0.000 0.933 23 K CB 0.361 32.886 32.500 0.041 0.000 0.717 23 K HN 0.515 nan 8.250 nan 0.000 0.442 24 E N 0.586 120.812 120.200 0.044 0.000 2.171 24 E HA 0.112 4.462 4.350 -0.000 0.000 0.271 24 E C -1.103 175.520 176.600 0.038 0.000 0.916 24 E CA -0.409 56.012 56.400 0.035 0.000 0.774 24 E CB 1.946 31.664 29.700 0.029 0.000 1.128 24 E HN -0.045 nan 8.360 nan 0.000 0.403 25 S N 3.401 119.119 115.700 0.031 0.000 2.593 25 S HA -0.106 4.364 4.470 -0.000 0.000 0.300 25 S C 0.598 175.213 174.600 0.024 0.000 1.267 25 S CA 0.161 58.378 58.200 0.028 0.000 1.065 25 S CB -0.062 63.150 63.200 0.020 0.000 0.807 25 S HN 0.682 nan 8.310 nan 0.000 0.499 26 N N 1.699 120.415 118.700 0.026 0.000 2.678 26 N HA -0.151 4.588 4.740 -0.000 0.000 0.250 26 N C 0.403 175.929 175.510 0.026 0.000 1.136 26 N CA 1.325 54.386 53.050 0.018 0.000 0.757 26 N CB -1.764 36.721 38.487 -0.003 0.000 1.135 26 N HN 0.766 nan 8.380 nan 0.000 0.565 27 G N 0.326 109.149 108.800 0.038 0.000 2.504 27 G HA2 0.495 4.454 3.960 -0.000 0.000 0.257 27 G HA3 0.495 4.454 3.960 -0.000 0.000 0.257 27 G C -2.181 172.755 174.900 0.060 0.000 1.451 27 G CA -0.294 44.831 45.100 0.042 0.000 1.059 27 G HN 0.156 nan 8.290 nan 0.000 0.550 28 P HA 0.464 nan 4.420 nan 0.000 0.281 28 P C -1.111 176.249 177.300 0.100 0.000 1.281 28 P CA -0.529 62.618 63.100 0.078 0.000 0.811 28 P CB 1.916 33.653 31.700 0.062 0.000 1.154 29 V N 0.974 120.963 119.914 0.125 0.000 2.447 29 V HA 0.264 4.384 4.120 -0.000 0.000 0.292 29 V C 0.262 176.455 176.094 0.165 0.000 1.021 29 V CA -0.655 61.747 62.300 0.169 0.000 0.850 29 V CB 1.165 33.122 31.823 0.224 0.000 1.005 29 V HN 0.441 nan 8.190 nan 0.000 0.426 30 K N 3.181 123.679 120.400 0.163 0.000 2.339 30 K HA 0.557 4.877 4.320 -0.000 0.000 0.286 30 K C -0.719 176.019 176.600 0.230 0.000 1.050 30 K CA -0.137 56.247 56.287 0.161 0.000 0.956 30 K CB 1.421 33.983 32.500 0.103 0.000 0.990 30 K HN 0.476 nan 8.250 nan 0.000 0.475 31 V N 4.918 124.922 119.914 0.151 0.000 2.378 31 V HA 0.516 4.635 4.120 -0.000 0.000 0.288 31 V C -0.960 175.219 176.094 0.143 0.000 1.016 31 V CA -0.694 61.578 62.300 -0.047 0.000 0.840 31 V CB 0.346 32.071 31.823 -0.164 0.000 0.994 31 V HN 0.922 nan 8.190 nan 0.000 0.431 32 W N 4.150 125.326 121.300 -0.207 0.000 3.074 32 W HA 0.920 5.579 4.660 -0.000 0.000 0.332 32 W C -0.155 176.299 176.519 -0.108 0.000 1.253 32 W CA 0.035 57.302 57.345 -0.130 0.000 1.180 32 W CB 1.319 30.730 29.460 -0.081 0.000 1.445 32 W HN 0.965 nan 8.180 nan 0.000 0.573 33 G N 0.523 109.193 108.800 -0.217 0.000 2.398 33 G HA2 0.444 4.403 3.960 -0.000 0.000 0.251 33 G HA3 0.444 4.403 3.960 -0.000 0.000 0.251 33 G C -1.505 173.339 174.900 -0.092 0.000 1.277 33 G CA -0.186 44.740 45.100 -0.291 0.000 0.927 33 G HN 1.232 nan 8.290 nan 0.000 0.477 34 S N -0.862 114.780 115.700 -0.097 0.000 2.543 34 S HA 0.731 5.200 4.470 -0.000 0.000 0.271 34 S C -1.121 173.439 174.600 -0.066 0.000 1.148 34 S CA -0.663 57.499 58.200 -0.062 0.000 0.914 34 S CB 0.903 64.084 63.200 -0.032 0.000 1.096 34 S HN 0.757 nan 8.310 nan 0.000 0.471 35 I N 3.996 124.523 120.570 -0.071 0.000 2.646 35 I HA 0.577 4.747 4.170 -0.000 0.000 0.299 35 I C -0.417 175.661 176.117 -0.065 0.000 1.036 35 I CA -0.941 60.318 61.300 -0.067 0.000 1.074 35 I CB 2.297 40.247 38.000 -0.083 0.000 1.258 35 I HN 0.643 nan 8.210 nan 0.000 0.430 36 K N 1.934 122.299 120.400 -0.057 0.000 2.444 36 K HA 0.808 5.127 4.320 -0.000 0.000 0.252 36 K C 0.169 176.735 176.600 -0.058 0.000 0.993 36 K CA -0.807 55.449 56.287 -0.052 0.000 0.847 36 K CB 2.035 34.514 32.500 -0.035 0.000 1.340 36 K HN 0.807 nan 8.250 nan 0.000 0.446 37 G N 0.634 109.404 108.800 -0.050 0.000 2.165 37 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.226 37 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.226 37 G C -0.611 174.248 174.900 -0.068 0.000 1.035 37 G CA -0.090 44.983 45.100 -0.046 0.000 0.744 37 G HN 0.336 nan 8.290 nan 0.000 0.501 38 L N 0.829 122.001 121.223 -0.085 0.000 2.330 38 L HA 0.660 5.000 4.340 -0.000 0.000 0.271 38 L C 1.184 178.060 176.870 0.008 0.000 1.013 38 L CA -0.792 53.963 54.840 -0.142 0.000 0.816 38 L CB 1.719 43.595 42.059 -0.305 0.000 1.287 38 L HN 0.278 nan 8.230 nan 0.000 0.435 39 T N -1.115 113.519 114.554 0.134 0.000 2.916 39 T HA 0.090 4.440 4.350 -0.000 0.000 0.303 39 T C 0.031 174.872 174.700 0.234 0.000 1.025 39 T CA -0.655 61.557 62.100 0.186 0.000 1.142 39 T CB 0.689 69.673 68.868 0.195 0.000 0.947 39 T HN 0.623 nan 8.240 nan 0.000 0.544 40 E N 1.477 121.745 120.200 0.114 0.000 2.604 40 E HA 0.288 4.638 4.350 -0.000 0.000 0.267 40 E C 0.946 177.595 176.600 0.083 0.000 0.970 40 E CA 1.028 57.479 56.400 0.085 0.000 0.956 40 E CB -0.510 29.216 29.700 0.043 0.000 0.939 40 E HN 1.129 nan 8.360 nan 0.000 0.465 41 G N 2.098 110.940 108.800 0.069 0.000 2.428 41 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.202 41 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.202 41 G C -1.082 173.823 174.900 0.009 0.000 1.247 41 G CA -0.464 44.643 45.100 0.012 0.000 1.020 41 G HN 0.575 nan 8.290 nan 0.000 0.529 42 L N 1.507 122.672 121.223 -0.096 0.000 2.375 42 L HA 0.669 5.009 4.340 -0.000 0.000 0.271 42 L C 0.470 177.180 176.870 -0.267 0.000 1.107 42 L CA -0.333 54.459 54.840 -0.080 0.000 0.806 42 L CB 1.236 43.264 42.059 -0.052 0.000 1.146 42 L HN 0.623 nan 8.230 nan 0.000 0.447 43 H N 1.058 120.144 119.070 0.025 0.000 2.865 43 H HA 0.306 4.861 4.556 -0.000 0.000 0.362 43 H C -0.151 175.221 175.328 0.073 0.000 1.114 43 H CA -0.704 55.380 56.048 0.059 0.000 1.208 43 H CB 1.888 31.682 29.762 0.053 0.000 1.727 43 H HN 0.747 nan 8.280 nan 0.000 0.534 44 G N 1.096 110.017 108.800 0.201 0.000 2.614 44 G HA2 0.252 4.211 3.960 -0.000 0.000 0.239 44 G HA3 0.252 4.211 3.960 -0.000 0.000 0.239 44 G C -1.063 173.856 174.900 0.031 0.000 1.240 44 G CA 0.168 45.308 45.100 0.066 0.000 0.842 44 G HN 0.383 nan 8.290 nan 0.000 0.584 45 F N 1.422 120.983 119.950 -0.649 0.000 2.991 45 F HA 0.427 4.954 4.527 -0.000 0.000 0.355 45 F C -0.793 174.725 175.800 -0.469 0.000 1.262 45 F CA -0.829 56.949 58.000 -0.370 0.000 1.127 45 F CB 0.853 39.788 39.000 -0.108 0.000 1.447 45 F HN 0.663 nan 8.300 nan 0.000 0.584 46 H N 2.886 121.897 119.070 -0.097 0.000 2.980 46 H HA 0.689 5.245 4.556 -0.000 0.000 0.367 46 H C -1.273 173.986 175.328 -0.114 0.000 1.206 46 H CA -1.438 54.529 56.048 -0.135 0.000 1.126 46 H CB 2.179 31.759 29.762 -0.304 0.000 1.838 46 H HN 0.232 nan 8.280 nan 0.000 0.552 47 V N 2.856 122.805 119.914 0.060 0.000 2.461 47 V HA 0.109 4.228 4.120 -0.000 0.000 0.275 47 V C 0.249 176.394 176.094 0.086 0.000 1.047 47 V CA -0.262 62.078 62.300 0.065 0.000 0.955 47 V CB 0.131 31.991 31.823 0.062 0.000 0.988 47 V HN 0.720 nan 8.190 nan 0.000 0.471 48 H N 2.511 121.536 119.070 -0.075 0.000 2.559 48 H HA 0.255 4.811 4.556 -0.000 0.000 0.343 48 H C 0.821 176.053 175.328 -0.161 0.000 1.209 48 H CA -0.546 55.454 56.048 -0.079 0.000 1.287 48 H CB 2.116 31.836 29.762 -0.069 0.000 1.650 48 H HN 0.705 nan 8.280 nan 0.000 0.567 49 E N 0.821 120.931 120.200 -0.149 0.000 2.077 49 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 49 E C -0.469 175.872 176.600 -0.432 0.000 0.989 49 E CA 1.100 57.244 56.400 -0.428 0.000 0.800 49 E CB 0.283 29.449 29.700 -0.890 0.000 0.746 49 E HN 0.206 nan 8.360 nan 0.000 0.452 50 F N -1.060 118.887 119.950 -0.005 0.000 2.480 50 F HA 0.424 4.951 4.527 -0.000 0.000 0.329 50 F C 0.993 176.758 175.800 -0.059 0.000 1.091 50 F CA -1.142 56.835 58.000 -0.039 0.000 0.972 50 F CB 1.654 40.649 39.000 -0.009 0.000 1.150 50 F HN -0.162 nan 8.300 nan 0.000 0.467 51 G N 0.966 109.852 108.800 0.143 0.000 3.452 51 G HA2 0.026 3.986 3.960 -0.000 0.000 0.258 51 G HA3 0.026 3.986 3.960 -0.000 0.000 0.258 51 G C -0.448 174.470 174.900 0.030 0.000 1.305 51 G CA -0.103 45.019 45.100 0.036 0.000 1.514 51 G HN 0.480 nan 8.290 nan 0.000 0.593 52 D N 0.154 120.594 120.400 0.067 0.000 2.233 52 D HA 0.212 4.852 4.640 -0.000 0.000 0.240 52 D C 0.070 176.378 176.300 0.014 0.000 1.074 52 D CA -0.329 53.687 54.000 0.027 0.000 0.838 52 D CB 0.849 41.670 40.800 0.037 0.000 1.124 52 D HN 0.140 nan 8.370 nan 0.000 0.475 53 N N 1.894 120.589 118.700 -0.008 0.000 2.305 53 N HA 0.018 4.758 4.740 -0.000 0.000 0.248 53 N C 0.805 176.304 175.510 -0.017 0.000 1.290 53 N CA -0.090 52.950 53.050 -0.016 0.000 0.873 53 N CB 0.913 39.385 38.487 -0.025 0.000 1.261 53 N HN 0.308 nan 8.380 nan 0.000 0.504 54 T N 0.892 115.436 114.554 -0.016 0.000 2.597 54 T HA -0.169 4.180 4.350 -0.000 0.000 0.267 54 T C 1.169 175.861 174.700 -0.014 0.000 1.053 54 T CA 1.308 63.397 62.100 -0.018 0.000 1.165 54 T CB 0.006 68.861 68.868 -0.021 0.000 0.863 54 T HN 0.288 nan 8.240 nan 0.000 0.427 55 A N 0.938 123.753 122.820 -0.009 0.000 3.056 55 A HA 0.654 4.973 4.320 -0.000 0.000 0.328 55 A C 1.123 178.701 177.584 -0.010 0.000 1.233 55 A CA 0.061 52.093 52.037 -0.007 0.000 0.965 55 A CB -0.787 18.212 19.000 -0.001 0.000 1.123 55 A HN 0.722 nan 8.150 nan 0.000 0.502 56 G N -0.021 108.769 108.800 -0.017 0.000 2.594 56 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.297 56 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.297 56 G C 1.150 176.028 174.900 -0.036 0.000 1.273 56 G CA 0.377 45.461 45.100 -0.026 0.000 0.974 56 G HN 0.977 nan 8.290 nan 0.000 0.552 57 c N 0.620 119.188 118.600 -0.053 0.000 2.495 57 c HA 0.164 4.733 4.570 -0.000 0.000 0.275 57 c C 3.123 177.170 174.090 -0.072 0.000 1.392 57 c CA 1.794 58.071 56.329 -0.087 0.000 1.766 57 c CB -1.466 40.963 42.510 -0.134 0.000 1.933 57 c HN 0.861 nan 8.230 nan 0.000 0.519 58 T N 0.646 115.182 114.554 -0.030 0.000 2.881 58 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 58 T C 1.802 176.527 174.700 0.043 0.000 1.068 58 T CA 1.661 63.767 62.100 0.009 0.000 1.131 58 T CB -0.346 68.534 68.868 0.021 0.000 0.871 58 T HN 0.569 nan 8.240 nan 0.000 0.479 59 S N 1.835 117.556 115.700 0.035 0.000 2.419 59 S HA 0.011 4.481 4.470 -0.000 0.000 0.233 59 S C 2.595 177.283 174.600 0.146 0.000 1.016 59 S CA 0.727 58.968 58.200 0.069 0.000 0.974 59 S CB -0.599 62.620 63.200 0.032 0.000 0.786 59 S HN 0.676 nan 8.310 nan 0.000 0.492 60 A N 1.298 124.175 122.820 0.094 0.000 1.986 60 A HA 0.324 4.644 4.320 -0.000 0.000 0.220 60 A C 1.556 179.255 177.584 0.191 0.000 1.171 60 A CA 1.410 53.515 52.037 0.113 0.000 0.640 60 A CB -1.236 17.723 19.000 -0.069 0.000 0.811 60 A HN 1.015 nan 8.150 nan 0.000 0.451 61 G N -1.548 107.373 108.800 0.203 0.000 2.632 61 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.224 61 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.224 61 G C -2.563 172.463 174.900 0.211 0.000 1.341 61 G CA -0.209 45.004 45.100 0.189 0.000 0.880 61 G HN 0.611 nan 8.290 nan 0.000 0.566 62 P HA 0.243 nan 4.420 nan 0.000 0.279 62 P C -0.012 177.265 177.300 -0.038 0.000 1.282 62 P CA -0.373 62.773 63.100 0.077 0.000 0.788 62 P CB 0.265 31.945 31.700 -0.034 0.000 1.139 63 H N -0.798 118.050 119.070 -0.369 0.000 2.972 63 H HA -0.031 4.524 4.556 -0.001 0.000 0.343 63 H C -0.004 175.170 175.328 -0.257 0.000 1.054 63 H CA -0.258 55.531 56.048 -0.432 0.000 1.412 63 H CB 0.037 29.663 29.762 -0.227 0.000 1.385 63 H HN 0.302 nan 8.280 nan 0.000 0.600 64 F N 3.895 123.717 119.950 -0.213 0.000 2.538 64 F HA -0.023 4.504 4.527 -0.000 0.000 0.382 64 F C 0.154 175.830 175.800 -0.207 0.000 1.069 64 F CA -0.488 57.390 58.000 -0.203 0.000 1.138 64 F CB -0.352 38.565 39.000 -0.139 0.000 1.068 64 F HN 0.431 nan 8.300 nan 0.000 0.556 65 N N 8.265 126.683 118.700 -0.469 0.000 2.725 65 N HA 0.321 5.061 4.740 -0.000 0.000 0.248 65 N C -2.169 173.058 175.510 -0.472 0.000 1.402 65 N CA -1.605 51.112 53.050 -0.555 0.000 0.766 65 N CB 0.830 38.898 38.487 -0.699 0.000 1.223 65 N HN 0.248 nan 8.380 nan 0.000 0.515 66 P HA 0.037 nan 4.420 nan 0.000 0.224 66 P C 0.734 177.902 177.300 -0.220 0.000 1.157 66 P CA 0.601 63.473 63.100 -0.379 0.000 0.799 66 P CB 0.550 31.974 31.700 -0.460 0.000 0.809 67 L N -0.897 120.188 121.223 -0.231 0.000 2.611 67 L HA 0.213 4.553 4.340 -0.000 0.000 0.229 67 L C 0.654 177.472 176.870 -0.087 0.000 1.137 67 L CA -0.023 54.748 54.840 -0.116 0.000 0.901 67 L CB -0.827 41.179 42.059 -0.088 0.000 1.098 67 L HN -0.215 nan 8.230 nan 0.000 0.456 68 S N 0.516 116.147 115.700 -0.115 0.000 3.614 68 S HA -0.148 4.322 4.470 -0.000 0.000 0.360 68 S C 0.669 175.251 174.600 -0.029 0.000 1.023 68 S CA 0.489 58.641 58.200 -0.080 0.000 1.114 68 S CB -1.040 62.128 63.200 -0.053 0.000 0.907 68 S HN 0.396 nan 8.310 nan 0.000 0.470 69 R N 1.271 121.775 120.500 0.007 0.000 2.541 69 R HA 0.419 4.759 4.340 -0.000 0.000 0.263 69 R C 0.705 177.094 176.300 0.148 0.000 1.112 69 R CA -0.507 55.627 56.100 0.057 0.000 1.170 69 R CB 0.322 30.647 30.300 0.042 0.000 1.167 69 R HN 0.250 nan 8.270 nan 0.000 0.582 70 K N 1.032 121.460 120.400 0.046 0.000 2.118 70 K HA 0.118 4.438 4.320 -0.000 0.000 0.264 70 K C 0.140 176.565 176.600 -0.292 0.000 1.000 70 K CA -0.581 55.701 56.287 -0.009 0.000 0.929 70 K CB 0.525 33.001 32.500 -0.041 0.000 1.021 70 K HN 0.513 nan 8.250 nan 0.000 0.463 71 H N -0.428 118.279 119.070 -0.604 0.000 2.897 71 H HA 0.264 4.820 4.556 -0.000 0.000 0.347 71 H C 0.106 175.172 175.328 -0.438 0.000 1.068 71 H CA 1.240 56.729 56.048 -0.932 0.000 1.426 71 H CB 0.595 29.936 29.762 -0.701 0.000 1.410 71 H HN 0.741 nan 8.280 nan 0.000 0.597 72 G N 1.646 109.839 108.800 -1.012 0.000 2.749 72 G HA2 0.491 4.451 3.960 -0.000 0.000 0.300 72 G HA3 0.491 4.451 3.960 -0.000 0.000 0.300 72 G C -0.410 174.154 174.900 -0.560 0.000 1.352 72 G CA -0.538 44.199 45.100 -0.605 0.000 0.789 72 G HN 0.894 nan 8.290 nan 0.000 0.509 73 G N -0.767 107.881 108.800 -0.253 0.000 2.528 73 G HA2 0.548 4.508 3.960 -0.000 0.000 0.289 73 G HA3 0.548 4.508 3.960 -0.000 0.000 0.289 73 G C -0.998 173.857 174.900 -0.075 0.000 1.192 73 G CA -0.770 44.258 45.100 -0.119 0.000 0.921 73 G HN 0.367 nan 8.290 nan 0.000 0.512 74 P HA -0.004 nan 4.420 nan 0.000 0.220 74 P C 1.136 178.444 177.300 0.013 0.000 1.152 74 P CA 1.133 64.247 63.100 0.024 0.000 0.812 74 P CB 0.371 32.114 31.700 0.071 0.000 0.792 75 K N -0.783 119.621 120.400 0.006 0.000 2.400 75 K HA 0.059 4.378 4.320 -0.000 0.000 0.194 75 K C 0.542 177.135 176.600 -0.012 0.000 1.033 75 K CA 0.025 56.315 56.287 0.005 0.000 1.021 75 K CB -0.138 32.367 32.500 0.008 0.000 0.808 75 K HN 0.185 nan 8.250 nan 0.000 0.505 76 D N 1.448 121.829 120.400 -0.032 0.000 2.378 76 D HA -0.062 4.577 4.640 -0.000 0.000 0.238 76 D C 0.934 177.209 176.300 -0.041 0.000 1.180 76 D CA 0.438 54.410 54.000 -0.047 0.000 0.895 76 D CB 1.141 41.892 40.800 -0.081 0.000 1.192 76 D HN 0.087 nan 8.370 nan 0.000 0.438 77 E N 0.638 120.815 120.200 -0.038 0.000 2.057 77 E HA -0.117 4.232 4.350 -0.000 0.000 0.190 77 E C -0.025 176.552 176.600 -0.040 0.000 0.969 77 E CA 0.180 56.563 56.400 -0.028 0.000 0.812 77 E CB 0.240 29.928 29.700 -0.020 0.000 0.777 77 E HN 0.305 nan 8.360 nan 0.000 0.455 78 E N 1.539 121.707 120.200 -0.053 0.000 1.944 78 E HA 0.017 4.366 4.350 -0.000 0.000 0.272 78 E C -0.730 175.798 176.600 -0.119 0.000 1.195 78 E CA 0.022 56.381 56.400 -0.068 0.000 0.926 78 E CB -0.077 29.586 29.700 -0.062 0.000 1.051 78 E HN 0.168 nan 8.360 nan 0.000 0.404 79 R N 2.185 122.617 120.500 -0.114 0.000 2.734 79 R HA 0.424 4.764 4.340 -0.000 0.000 0.271 79 R C -0.878 175.379 176.300 -0.072 0.000 1.021 79 R CA -0.926 55.065 56.100 -0.181 0.000 0.893 79 R CB 0.716 30.928 30.300 -0.147 0.000 1.244 79 R HN 0.385 nan 8.270 nan 0.000 0.464 80 H N 0.176 119.175 119.070 -0.117 0.000 2.652 80 H HA 0.083 4.639 4.556 -0.000 0.000 0.349 80 H C 1.133 176.386 175.328 -0.125 0.000 1.099 80 H CA -0.685 55.294 56.048 -0.114 0.000 1.417 80 H CB 1.783 31.531 29.762 -0.024 0.000 1.457 80 H HN 0.301 nan 8.280 nan 0.000 0.568 81 V N 3.015 122.855 119.914 -0.124 0.000 2.439 81 V HA -0.258 3.862 4.120 -0.000 0.000 0.253 81 V C 2.216 178.331 176.094 0.035 0.000 1.074 81 V CA 2.310 64.502 62.300 -0.180 0.000 1.076 81 V CB -0.636 30.846 31.823 -0.569 0.000 0.664 81 V HN 1.068 nan 8.190 nan 0.000 0.461 82 G N -0.882 107.987 108.800 0.115 0.000 2.985 82 G HA2 -0.027 3.932 3.960 -0.000 0.000 0.209 82 G HA3 -0.027 3.932 3.960 -0.000 0.000 0.209 82 G C 0.122 175.143 174.900 0.202 0.000 1.165 82 G CA -0.128 45.094 45.100 0.203 0.000 0.776 82 G HN 0.461 nan 8.290 nan 0.000 0.541 83 D N 1.062 121.585 120.400 0.206 0.000 2.422 83 D HA 0.201 4.841 4.640 -0.000 0.000 0.227 83 D C 1.044 177.480 176.300 0.227 0.000 1.190 83 D CA -0.098 54.057 54.000 0.257 0.000 0.905 83 D CB 1.291 42.111 40.800 0.033 0.000 1.034 83 D HN 0.124 nan 8.370 nan 0.000 0.507 84 L N 1.347 122.746 121.223 0.294 0.000 2.653 84 L HA 0.192 4.532 4.340 -0.000 0.000 0.232 84 L C 1.690 178.719 176.870 0.266 0.000 1.169 84 L CA -0.279 54.714 54.840 0.256 0.000 0.951 84 L CB -0.412 41.822 42.059 0.291 0.000 1.181 84 L HN 0.500 nan 8.230 nan 0.000 0.460 85 G N 1.169 110.129 108.800 0.268 0.000 2.591 85 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.298 85 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.298 85 G C 0.086 175.107 174.900 0.202 0.000 1.195 85 G CA 0.024 45.254 45.100 0.217 0.000 0.989 85 G HN 0.385 nan 8.290 nan 0.000 0.551 86 N N -0.243 118.536 118.700 0.131 0.000 2.453 86 N HA 0.662 5.402 4.740 -0.000 0.000 0.290 86 N C -0.233 175.274 175.510 -0.004 0.000 1.250 86 N CA 0.273 53.374 53.050 0.086 0.000 0.815 86 N CB 2.356 40.880 38.487 0.063 0.000 1.381 86 N HN 1.313 nan 8.380 nan 0.000 0.510 87 V N -2.243 117.639 119.914 -0.055 0.000 3.040 87 V HA 0.725 4.845 4.120 -0.000 0.000 0.312 87 V C -0.353 175.725 176.094 -0.026 0.000 1.115 87 V CA -0.476 61.737 62.300 -0.145 0.000 0.998 87 V CB 1.731 33.322 31.823 -0.387 0.000 1.042 87 V HN 0.552 nan 8.190 nan 0.000 0.433 88 T N 2.780 117.314 114.554 -0.034 0.000 2.792 88 T HA 0.795 5.145 4.350 -0.000 0.000 0.280 88 T C -0.075 174.637 174.700 0.019 0.000 0.990 88 T CA 0.128 62.237 62.100 0.015 0.000 0.960 88 T CB 1.325 70.193 68.868 -0.001 0.000 0.939 88 T HN 1.386 nan 8.240 nan 0.000 0.439 89 A N 3.295 126.158 122.820 0.071 0.000 2.290 89 A HA 0.585 4.905 4.320 -0.000 0.000 0.310 89 A C 0.297 177.901 177.584 0.033 0.000 1.202 89 A CA -0.669 51.397 52.037 0.049 0.000 0.837 89 A CB 0.207 19.264 19.000 0.094 0.000 1.139 89 A HN 0.784 nan 8.150 nan 0.000 0.509 90 D N 1.083 121.490 120.400 0.013 0.000 2.328 90 D HA -0.093 4.547 4.640 -0.000 0.000 0.230 90 D C 1.341 177.652 176.300 0.017 0.000 1.328 90 D CA 0.366 54.372 54.000 0.010 0.000 0.887 90 D CB 0.612 41.414 40.800 0.003 0.000 1.250 90 D HN 0.499 nan 8.370 nan 0.000 0.527 91 K N 0.441 120.848 120.400 0.012 0.000 2.020 91 K HA -0.178 4.142 4.320 -0.000 0.000 0.212 91 K C 1.048 177.655 176.600 0.012 0.000 1.050 91 K CA 1.533 57.827 56.287 0.012 0.000 0.929 91 K CB -0.347 32.158 32.500 0.008 0.000 0.714 91 K HN 0.399 nan 8.250 nan 0.000 0.443 92 D N -0.815 119.589 120.400 0.007 0.000 2.378 92 D HA 0.031 4.671 4.640 -0.000 0.000 0.227 92 D C 0.987 177.287 176.300 0.001 0.000 1.012 92 D CA 0.857 54.858 54.000 0.003 0.000 0.905 92 D CB -0.058 40.742 40.800 -0.000 0.000 0.895 92 D HN 0.453 nan 8.370 nan 0.000 0.532 93 G N -0.191 108.612 108.800 0.005 0.000 2.168 93 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.263 93 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.263 93 G C 0.348 175.234 174.900 -0.024 0.000 0.977 93 G CA 0.340 45.438 45.100 -0.003 0.000 0.659 93 G HN 0.341 nan 8.290 nan 0.000 0.533 94 V N 0.875 120.777 119.914 -0.019 0.000 2.461 94 V HA 0.669 4.789 4.120 -0.000 0.000 0.275 94 V C 0.723 176.798 176.094 -0.032 0.000 1.047 94 V CA 0.040 62.322 62.300 -0.029 0.000 0.955 94 V CB 1.453 33.264 31.823 -0.019 0.000 0.988 94 V HN 1.080 nan 8.190 nan 0.000 0.471 95 A N 3.777 126.565 122.820 -0.053 0.000 2.258 95 A HA 0.546 4.866 4.320 -0.000 0.000 0.316 95 A C -0.324 177.218 177.584 -0.069 0.000 1.279 95 A CA -0.600 51.399 52.037 -0.063 0.000 0.876 95 A CB 0.332 19.274 19.000 -0.096 0.000 1.170 95 A HN 0.752 nan 8.150 nan 0.000 0.520 96 D N 2.972 123.343 120.400 -0.048 0.000 2.468 96 D HA 0.260 4.900 4.640 -0.000 0.000 0.218 96 D C 0.073 176.351 176.300 -0.037 0.000 1.155 96 D CA 0.281 54.265 54.000 -0.026 0.000 0.924 96 D CB 1.127 41.926 40.800 -0.000 0.000 1.029 96 D HN 0.226 nan 8.370 nan 0.000 0.515 97 V N 1.708 121.581 119.914 -0.069 0.000 2.740 97 V HA 0.233 4.353 4.120 -0.000 0.000 0.303 97 V C 0.673 176.774 176.094 0.013 0.000 1.054 97 V CA 0.391 62.627 62.300 -0.107 0.000 1.106 97 V CB 1.418 33.114 31.823 -0.211 0.000 0.957 97 V HN 0.461 nan 8.190 nan 0.000 0.486 98 S N 5.275 120.978 115.700 0.004 0.000 2.616 98 S HA 0.665 5.135 4.470 -0.000 0.000 0.276 98 S C -1.303 173.318 174.600 0.036 0.000 1.159 98 S CA -0.531 57.707 58.200 0.065 0.000 1.000 98 S CB 0.417 63.645 63.200 0.047 0.000 1.117 98 S HN 0.538 nan 8.310 nan 0.000 0.464 99 I N 3.221 123.829 120.570 0.063 0.000 2.692 99 I HA 0.416 4.585 4.170 -0.000 0.000 0.293 99 I C -0.526 175.637 176.117 0.075 0.000 1.200 99 I CA -0.661 60.677 61.300 0.064 0.000 1.036 99 I CB 2.403 40.458 38.000 0.091 0.000 1.258 99 I HN 0.531 nan 8.210 nan 0.000 0.421 100 E N 3.286 123.525 120.200 0.064 0.000 2.214 100 E HA 0.523 4.873 4.350 -0.000 0.000 0.274 100 E C -1.534 175.118 176.600 0.086 0.000 0.977 100 E CA -0.568 55.874 56.400 0.071 0.000 0.827 100 E CB 2.777 32.506 29.700 0.048 0.000 1.130 100 E HN 0.535 nan 8.360 nan 0.000 0.394 101 D N -0.583 119.878 120.400 0.102 0.000 2.803 101 D HA 0.148 4.788 4.640 -0.000 0.000 0.218 101 D C -0.824 175.543 176.300 0.113 0.000 1.245 101 D CA -0.337 53.727 54.000 0.108 0.000 0.821 101 D CB 1.296 42.177 40.800 0.134 0.000 1.626 101 D HN 0.240 nan 8.370 nan 0.000 0.487 102 S N 0.983 116.743 115.700 0.100 0.000 2.819 102 S HA 0.160 4.629 4.470 -0.000 0.000 0.249 102 S C 1.051 175.721 174.600 0.117 0.000 1.030 102 S CA -0.323 57.936 58.200 0.099 0.000 1.052 102 S CB 0.611 63.854 63.200 0.072 0.000 1.017 102 S HN 0.289 nan 8.310 nan 0.000 0.576 103 V N 2.692 122.686 119.914 0.133 0.000 2.446 103 V HA 0.153 4.272 4.120 -0.000 0.000 0.244 103 V C 1.334 177.580 176.094 0.253 0.000 1.039 103 V CA 0.946 63.351 62.300 0.176 0.000 1.045 103 V CB -0.338 31.554 31.823 0.115 0.000 0.681 103 V HN 0.720 nan 8.190 nan 0.000 0.459 104 I N -1.751 118.944 120.570 0.207 0.000 2.945 104 I HA 0.531 4.700 4.170 -0.000 0.000 0.292 104 I C 0.019 176.268 176.117 0.220 0.000 1.093 104 I CA 0.337 61.779 61.300 0.237 0.000 1.336 104 I CB 1.223 39.360 38.000 0.228 0.000 1.435 104 I HN 0.099 nan 8.210 nan 0.000 0.593 105 S N 2.438 118.265 115.700 0.213 0.000 2.550 105 S HA 0.514 4.983 4.470 -0.000 0.000 0.270 105 S C 0.169 174.836 174.600 0.112 0.000 1.145 105 S CA -0.852 57.441 58.200 0.155 0.000 0.852 105 S CB 1.773 65.056 63.200 0.139 0.000 1.119 105 S HN 0.709 nan 8.310 nan 0.000 0.465 106 L N 2.002 123.273 121.223 0.081 0.000 2.529 106 L HA 0.245 4.585 4.340 -0.000 0.000 0.223 106 L C 0.813 177.699 176.870 0.027 0.000 1.113 106 L CA 0.179 55.039 54.840 0.032 0.000 0.861 106 L CB -0.152 41.928 42.059 0.035 0.000 1.012 106 L HN 0.664 nan 8.230 nan 0.000 0.461 107 S N -1.448 114.279 115.700 0.045 0.000 2.810 107 S HA 0.845 5.315 4.470 -0.000 0.000 0.315 107 S C 0.199 174.829 174.600 0.050 0.000 1.138 107 S CA -0.140 58.082 58.200 0.037 0.000 0.889 107 S CB 2.200 65.417 63.200 0.028 0.000 1.236 107 S HN 0.272 nan 8.310 nan 0.000 0.548 108 G N 1.114 109.936 108.800 0.038 0.000 2.750 108 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.228 108 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.228 108 G C -0.383 174.565 174.900 0.080 0.000 1.367 108 G CA 0.353 45.474 45.100 0.034 0.000 0.871 108 G HN 1.255 nan 8.290 nan 0.000 0.560 109 D N -2.007 118.450 120.400 0.095 0.000 2.340 109 D HA 0.182 4.822 4.640 -0.000 0.000 0.217 109 D C 1.134 177.663 176.300 0.382 0.000 1.081 109 D CA 0.683 54.794 54.000 0.185 0.000 0.842 109 D CB -0.121 40.765 40.800 0.143 0.000 0.934 109 D HN 0.721 nan 8.370 nan 0.000 0.511 110 H N -0.508 118.647 119.070 0.141 0.000 2.517 110 H HA 0.184 4.740 4.556 -0.001 0.000 0.282 110 H C 0.249 175.727 175.328 0.251 0.000 1.023 110 H CA -0.771 55.412 56.048 0.226 0.000 1.169 110 H CB 0.273 30.114 29.762 0.131 0.000 1.454 110 H HN 0.215 nan 8.280 nan 0.000 0.556 111 C N 2.686 122.138 119.300 0.254 0.000 2.592 111 C HA 0.010 4.469 4.460 -0.000 0.000 0.408 111 C C 1.986 176.973 174.990 -0.005 0.000 1.436 111 C CA -0.184 58.895 59.018 0.102 0.000 1.595 111 C CB -1.555 26.217 27.740 0.052 0.000 2.487 111 C HN 0.677 nan 8.230 nan 0.000 0.610 112 I N 4.484 125.008 120.570 -0.076 0.000 3.928 112 I HA 0.384 4.554 4.170 -0.000 0.000 0.335 112 I C 0.429 176.383 176.117 -0.272 0.000 1.325 112 I CA -0.202 60.951 61.300 -0.244 0.000 1.107 112 I CB -0.324 37.578 38.000 -0.162 0.000 1.014 112 I HN 0.496 nan 8.210 nan 0.000 0.400 113 I N 3.628 124.075 120.570 -0.204 0.000 2.598 113 I HA 0.212 4.382 4.170 -0.000 0.000 0.284 113 I C 1.360 177.377 176.117 -0.166 0.000 1.140 113 I CA 1.244 62.428 61.300 -0.194 0.000 1.420 113 I CB 0.598 38.517 38.000 -0.135 0.000 1.387 113 I HN 0.572 nan 8.210 nan 0.000 0.553 114 G N 5.168 113.871 108.800 -0.161 0.000 2.159 114 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.227 114 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.227 114 G C 0.170 174.996 174.900 -0.124 0.000 0.986 114 G CA -0.558 44.471 45.100 -0.118 0.000 0.651 114 G HN 0.580 nan 8.290 nan 0.000 0.523 115 R N -0.138 120.253 120.500 -0.181 0.000 2.832 115 R HA 0.648 4.988 4.340 -0.000 0.000 0.271 115 R C -0.473 175.746 176.300 -0.135 0.000 0.996 115 R CA -0.575 55.415 56.100 -0.184 0.000 0.977 115 R CB 1.203 31.287 30.300 -0.360 0.000 1.168 115 R HN 0.109 nan 8.270 nan 0.000 0.482 116 T N 2.231 116.736 114.554 -0.082 0.000 2.856 116 T HA 0.221 4.571 4.350 -0.000 0.000 0.292 116 T C -0.371 174.293 174.700 -0.061 0.000 0.980 116 T CA -0.422 61.637 62.100 -0.069 0.000 1.091 116 T CB 0.676 69.503 68.868 -0.068 0.000 0.936 116 T HN 0.159 nan 8.240 nan 0.000 0.503 117 L N 4.880 126.061 121.223 -0.071 0.000 2.325 117 L HA 0.719 5.058 4.340 -0.000 0.000 0.279 117 L C -0.985 175.821 176.870 -0.107 0.000 1.054 117 L CA -0.242 54.548 54.840 -0.083 0.000 0.804 117 L CB 1.145 43.176 42.059 -0.047 0.000 1.200 117 L HN 0.437 nan 8.230 nan 0.000 0.436 118 V N 5.132 124.975 119.914 -0.118 0.000 2.760 118 V HA 0.529 4.648 4.120 -0.000 0.000 0.309 118 V C -0.762 175.323 176.094 -0.015 0.000 1.077 118 V CA -0.767 61.453 62.300 -0.134 0.000 0.910 118 V CB 1.952 33.595 31.823 -0.300 0.000 1.008 118 V HN 0.617 nan 8.190 nan 0.000 0.424 119 V N 4.217 124.140 119.914 0.016 0.000 2.667 119 V HA 0.662 4.782 4.120 -0.000 0.000 0.308 119 V C -0.652 175.473 176.094 0.051 0.000 1.048 119 V CA -0.125 62.277 62.300 0.170 0.000 0.928 119 V CB 1.760 33.686 31.823 0.172 0.000 1.004 119 V HN 0.943 nan 8.190 nan 0.000 0.444 120 H N 2.854 122.007 119.070 0.138 0.000 2.737 120 H HA 0.348 4.904 4.556 -0.000 0.000 0.358 120 H C 0.433 175.915 175.328 0.256 0.000 1.187 120 H CA -0.119 56.031 56.048 0.169 0.000 1.221 120 H CB 2.302 32.183 29.762 0.199 0.000 1.799 120 H HN 0.848 nan 8.280 nan 0.000 0.568 121 E N 1.051 121.454 120.200 0.337 0.000 2.038 121 E HA -0.119 4.230 4.350 -0.000 0.000 0.195 121 E C -0.234 176.517 176.600 0.251 0.000 1.000 121 E CA 1.389 57.953 56.400 0.274 0.000 0.803 121 E CB 0.359 30.163 29.700 0.173 0.000 0.750 121 E HN 0.424 nan 8.360 nan 0.000 0.448 122 K N -0.807 119.685 120.400 0.153 0.000 2.307 122 K HA 0.588 4.908 4.320 -0.000 0.000 0.239 122 K C -0.737 175.843 176.600 -0.033 0.000 1.083 122 K CA -0.626 55.651 56.287 -0.018 0.000 0.913 122 K CB 1.009 33.516 32.500 0.011 0.000 1.322 122 K HN 0.019 nan 8.250 nan 0.000 0.514 123 A N 1.357 124.135 122.820 -0.070 0.000 2.440 123 A HA 0.046 4.365 4.320 -0.000 0.000 0.251 123 A C -0.371 177.239 177.584 0.043 0.000 1.089 123 A CA -0.071 51.955 52.037 -0.020 0.000 0.779 123 A CB -0.034 18.946 19.000 -0.033 0.000 1.022 123 A HN 0.642 nan 8.150 nan 0.000 0.492 124 D N 1.269 121.725 120.400 0.094 0.000 2.390 124 D HA 0.123 4.762 4.640 -0.000 0.000 0.249 124 D C 0.285 176.656 176.300 0.119 0.000 1.144 124 D CA 0.032 54.129 54.000 0.161 0.000 0.880 124 D CB 0.938 41.924 40.800 0.309 0.000 1.182 124 D HN 0.538 nan 8.370 nan 0.000 0.451 125 D N 3.760 124.222 120.400 0.103 0.000 2.342 125 D HA -0.009 4.630 4.640 -0.000 0.000 0.221 125 D C 1.055 177.396 176.300 0.068 0.000 1.101 125 D CA -0.222 53.817 54.000 0.064 0.000 0.837 125 D CB -0.567 40.254 40.800 0.036 0.000 0.938 125 D HN 0.535 nan 8.370 nan 0.000 0.508 126 L N -0.890 120.399 121.223 0.110 0.000 4.040 126 L HA -0.254 4.086 4.340 -0.000 0.000 0.410 126 L C 1.372 178.223 176.870 -0.031 0.000 1.187 126 L CA 0.321 55.170 54.840 0.015 0.000 0.956 126 L CB -2.162 39.894 42.059 -0.005 0.000 2.022 126 L HN 0.464 nan 8.230 nan 0.000 0.897 127 G N -0.469 108.371 108.800 0.067 0.000 2.176 127 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.253 127 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.253 127 G C 0.604 175.505 174.900 0.001 0.000 0.979 127 G CA 0.552 45.672 45.100 0.033 0.000 0.641 127 G HN 0.521 nan 8.290 nan 0.000 0.530 128 K N 0.610 121.012 120.400 0.003 0.000 2.493 128 K HA 0.396 4.715 4.320 -0.000 0.000 0.207 128 K C 1.878 178.477 176.600 -0.000 0.000 1.033 128 K CA 0.290 56.574 56.287 -0.005 0.000 1.161 128 K CB 0.832 33.327 32.500 -0.007 0.000 0.873 128 K HN 0.278 nan 8.250 nan 0.000 0.491 129 G N 0.786 109.587 108.800 0.003 0.000 2.880 129 G HA2 0.048 4.008 3.960 -0.000 0.000 0.209 129 G HA3 0.048 4.008 3.960 -0.000 0.000 0.209 129 G C 1.029 175.927 174.900 -0.004 0.000 1.157 129 G CA 0.251 45.351 45.100 0.000 0.000 0.779 129 G HN 0.403 nan 8.290 nan 0.000 0.539 130 G N 0.455 109.251 108.800 -0.007 0.000 2.258 130 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.274 130 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.274 130 G C 0.252 175.147 174.900 -0.009 0.000 1.021 130 G CA 0.608 45.703 45.100 -0.008 0.000 0.798 130 G HN 0.971 nan 8.290 nan 0.000 0.507 131 N N -0.882 117.812 118.700 -0.010 0.000 2.453 131 N HA 0.466 5.206 4.740 -0.000 0.000 0.290 131 N C 0.938 176.438 175.510 -0.017 0.000 1.250 131 N CA -0.144 52.899 53.050 -0.012 0.000 0.815 131 N CB 1.224 39.706 38.487 -0.009 0.000 1.381 131 N HN 0.148 nan 8.380 nan 0.000 0.510 132 E N 0.643 120.833 120.200 -0.016 0.000 2.058 132 E HA -0.284 4.065 4.350 -0.000 0.000 0.194 132 E C 1.230 177.811 176.600 -0.031 0.000 0.997 132 E CA 1.875 58.263 56.400 -0.019 0.000 0.801 132 E CB -0.180 29.512 29.700 -0.014 0.000 0.746 132 E HN 0.710 nan 8.360 nan 0.000 0.450 133 E N 0.069 120.249 120.200 -0.033 0.000 2.204 133 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 133 E C 1.928 178.477 176.600 -0.086 0.000 0.990 133 E CA 1.219 57.587 56.400 -0.053 0.000 0.821 133 E CB -0.576 29.103 29.700 -0.035 0.000 0.750 133 E HN 0.257 nan 8.360 nan 0.000 0.477 134 S N -1.026 114.638 115.700 -0.060 0.000 2.402 134 S HA -0.113 4.357 4.470 -0.000 0.000 0.229 134 S C 1.652 176.221 174.600 -0.051 0.000 1.021 134 S CA 1.625 59.792 58.200 -0.055 0.000 0.974 134 S CB -0.514 62.676 63.200 -0.016 0.000 0.800 134 S HN 0.527 nan 8.310 nan 0.000 0.484 135 T N -1.116 113.409 114.554 -0.049 0.000 3.252 135 T HA 0.301 4.650 4.350 -0.000 0.000 0.250 135 T C 1.012 175.671 174.700 -0.068 0.000 1.123 135 T CA 0.055 62.133 62.100 -0.038 0.000 1.006 135 T CB 0.005 68.855 68.868 -0.031 0.000 0.992 135 T HN 0.443 nan 8.240 nan 0.000 0.547 136 K N 0.945 121.240 120.400 -0.174 0.000 2.418 136 K HA 0.123 4.443 4.320 -0.000 0.000 0.208 136 K C 2.037 178.247 176.600 -0.649 0.000 1.261 136 K CA 0.744 56.892 56.287 -0.231 0.000 0.874 136 K CB 0.256 32.670 32.500 -0.144 0.000 1.451 136 K HN 0.325 nan 8.250 nan 0.000 0.466 137 T N -2.116 112.062 114.554 -0.627 0.000 3.044 137 T HA 0.232 4.582 4.350 -0.000 0.000 0.260 137 T C 1.273 175.495 174.700 -0.796 0.000 1.019 137 T CA 0.369 62.018 62.100 -0.752 0.000 0.921 137 T CB 0.802 69.543 68.868 -0.211 0.000 1.053 137 T HN 0.373 nan 8.240 nan 0.000 0.533 138 G N 2.533 110.897 108.800 -0.728 0.000 2.203 138 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.263 138 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.263 138 G C 0.423 175.268 174.900 -0.091 0.000 1.012 138 G CA 0.181 45.138 45.100 -0.239 0.000 0.749 138 G HN 0.627 nan 8.290 nan 0.000 0.512 139 N N -2.488 116.149 118.700 -0.105 0.000 2.714 139 N HA -0.258 4.482 4.740 -0.000 0.000 0.250 139 N C 1.540 177.053 175.510 0.006 0.000 1.117 139 N CA 1.884 54.916 53.050 -0.031 0.000 0.719 139 N CB -1.352 37.128 38.487 -0.011 0.000 1.081 139 N HN 1.529 nan 8.380 nan 0.000 0.557 140 A N -0.513 122.302 122.820 -0.008 0.000 2.066 140 A HA 0.434 4.754 4.320 -0.000 0.000 0.218 140 A C 1.557 179.234 177.584 0.156 0.000 1.157 140 A CA 1.939 53.992 52.037 0.027 0.000 0.670 140 A CB -0.223 18.684 19.000 -0.154 0.000 0.804 140 A HN 1.368 nan 8.150 nan 0.000 0.453 141 G N -1.064 107.847 108.800 0.185 0.000 2.548 141 G HA2 0.059 4.019 3.960 -0.000 0.000 0.208 141 G HA3 0.059 4.019 3.960 -0.000 0.000 0.208 141 G C 0.237 175.329 174.900 0.321 0.000 1.308 141 G CA 0.094 45.319 45.100 0.208 0.000 0.924 141 G HN 1.574 nan 8.290 nan 0.000 0.540 142 S N -0.599 115.218 115.700 0.195 0.000 2.606 142 S HA 0.547 5.016 4.470 -0.000 0.000 0.257 142 S C 0.479 175.107 174.600 0.047 0.000 1.327 142 S CA 0.334 58.607 58.200 0.122 0.000 0.984 142 S CB 0.816 64.057 63.200 0.068 0.000 0.941 142 S HN 0.830 nan 8.310 nan 0.000 0.576 143 R N 0.941 121.396 120.500 -0.075 0.000 2.346 143 R HA 0.339 4.679 4.340 -0.000 0.000 0.309 143 R C 0.594 176.806 176.300 -0.146 0.000 1.119 143 R CA -0.263 55.688 56.100 -0.249 0.000 1.112 143 R CB 0.105 30.245 30.300 -0.266 0.000 1.132 143 R HN 0.595 nan 8.270 nan 0.000 0.538 144 L N 1.096 122.255 121.223 -0.106 0.000 2.046 144 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 144 L C 0.930 177.759 176.870 -0.068 0.000 1.077 144 L CA 1.244 56.051 54.840 -0.055 0.000 0.747 144 L CB -0.049 41.994 42.059 -0.027 0.000 0.896 144 L HN 0.581 nan 8.230 nan 0.000 0.432 145 A N -1.893 120.875 122.820 -0.087 0.000 2.612 145 A HA 0.598 4.917 4.320 -0.000 0.000 0.293 145 A C -1.203 176.329 177.584 -0.087 0.000 1.075 145 A CA -0.341 51.653 52.037 -0.072 0.000 0.680 145 A CB 1.373 20.344 19.000 -0.049 0.000 1.279 145 A HN 0.274 nan 8.150 nan 0.000 0.411 146 c N -1.098 117.457 118.600 -0.075 0.000 3.306 146 c HA 1.036 5.606 4.570 -0.000 0.000 0.335 146 c C -0.026 174.029 174.090 -0.057 0.000 1.382 146 c CA 0.043 56.322 56.329 -0.083 0.000 1.254 146 c CB 1.167 43.595 42.510 -0.137 0.000 1.555 146 c HN 2.608 nan 8.230 nan 0.000 0.463 147 G N 0.101 108.869 108.800 -0.053 0.000 2.632 147 G HA2 0.609 4.569 3.960 -0.000 0.000 0.292 147 G HA3 0.609 4.569 3.960 -0.000 0.000 0.292 147 G C -1.480 173.391 174.900 -0.049 0.000 1.465 147 G CA -0.386 44.688 45.100 -0.043 0.000 0.824 147 G HN 1.375 nan 8.290 nan 0.000 0.509 148 V N 0.954 120.839 119.914 -0.050 0.000 2.811 148 V HA 0.262 4.381 4.120 -0.000 0.000 0.302 148 V C 0.578 176.625 176.094 -0.079 0.000 1.063 148 V CA -0.036 62.226 62.300 -0.064 0.000 1.088 148 V CB 1.284 33.073 31.823 -0.056 0.000 0.982 148 V HN 0.536 nan 8.190 nan 0.000 0.485 149 I N 3.340 123.835 120.570 -0.125 0.000 2.342 149 I HA 0.575 4.744 4.170 -0.000 0.000 0.291 149 I C 0.748 176.761 176.117 -0.174 0.000 1.010 149 I CA 0.540 61.726 61.300 -0.191 0.000 1.308 149 I CB 1.157 38.953 38.000 -0.339 0.000 1.400 149 I HN 0.761 nan 8.210 nan 0.000 0.488 150 G N 6.305 115.020 108.800 -0.142 0.000 2.605 150 G HA2 0.655 4.615 3.960 -0.000 0.000 0.296 150 G HA3 0.655 4.615 3.960 -0.000 0.000 0.296 150 G C -0.751 174.097 174.900 -0.087 0.000 1.304 150 G CA -0.782 44.258 45.100 -0.101 0.000 0.941 150 G HN 0.441 nan 8.290 nan 0.000 0.475 151 I N 1.410 121.943 120.570 -0.062 0.000 2.517 151 I HA 0.366 4.536 4.170 -0.000 0.000 0.285 151 I C 0.927 177.033 176.117 -0.019 0.000 1.106 151 I CA -0.072 61.204 61.300 -0.040 0.000 1.402 151 I CB 1.080 39.063 38.000 -0.029 0.000 1.399 151 I HN 0.496 nan 8.210 nan 0.000 0.535 152 A N 6.198 129.017 122.820 -0.002 0.000 2.281 152 A HA 0.452 4.772 4.320 -0.000 0.000 0.329 152 A C -0.143 177.455 177.584 0.024 0.000 1.122 152 A CA -0.525 51.520 52.037 0.013 0.000 0.850 152 A CB 1.142 20.159 19.000 0.029 0.000 1.207 152 A HN 0.742 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