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_D 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 0.017 0.000 0.836 1 A CB 0.000 19.000 19.000 0.001 0.000 0.831 2 T N 0.968 115.549 114.554 0.046 0.000 2.809 2 T HA 0.079 4.429 4.350 0.000 0.000 0.260 2 T C 0.931 175.687 174.700 0.093 0.000 1.039 2 T CA 1.450 63.589 62.100 0.066 0.000 1.141 2 T CB -0.042 68.864 68.868 0.063 0.000 0.869 2 T HN 0.603 nan 8.240 nan 0.000 0.437 3 K N 0.145 120.596 120.400 0.085 0.000 2.281 3 K HA 0.772 5.092 4.320 0.000 0.000 0.242 3 K C -1.007 175.639 176.600 0.076 0.000 0.971 3 K CA -0.748 55.608 56.287 0.116 0.000 0.834 3 K CB 2.375 34.946 32.500 0.118 0.000 1.181 3 K HN 0.188 nan 8.250 nan 0.000 0.435 4 A N 0.687 123.572 122.820 0.109 0.000 2.588 4 A HA 0.813 5.133 4.320 0.000 0.000 0.290 4 A C -1.747 175.913 177.584 0.126 0.000 1.136 4 A CA -0.668 51.383 52.037 0.023 0.000 0.681 4 A CB 1.892 20.787 19.000 -0.176 0.000 1.282 4 A HN 0.402 nan 8.150 nan 0.000 0.421 5 V N -1.324 118.620 119.914 0.051 0.000 3.178 5 V HA 0.710 4.830 4.120 0.000 0.000 0.302 5 V C -1.639 174.490 176.094 0.059 0.000 1.262 5 V CA 0.025 62.385 62.300 0.101 0.000 1.030 5 V CB 1.908 33.740 31.823 0.016 0.000 1.074 5 V HN 2.034 nan 8.190 nan 0.000 0.438 6 C N 4.508 123.866 119.300 0.097 0.000 2.752 6 C HA 0.725 5.186 4.460 0.000 0.000 0.360 6 C C -1.143 173.867 174.990 0.033 0.000 1.081 6 C CA -0.333 58.720 59.018 0.059 0.000 1.272 6 C CB 0.609 28.422 27.740 0.122 0.000 1.754 6 C HN 0.861 nan 8.230 nan 0.000 0.483 7 V N 7.230 127.145 119.914 0.003 0.000 2.383 7 V HA 0.371 4.491 4.120 0.000 0.000 0.275 7 V C 0.191 176.281 176.094 -0.008 0.000 1.036 7 V CA -0.184 62.111 62.300 -0.007 0.000 0.889 7 V CB 1.253 33.067 31.823 -0.016 0.000 0.985 7 V HN 0.761 nan 8.190 nan 0.000 0.459 8 L N 6.539 127.760 121.223 -0.003 0.000 2.276 8 L HA 0.573 4.913 4.340 0.000 0.000 0.286 8 L C 0.248 177.105 176.870 -0.021 0.000 1.061 8 L CA -0.109 54.726 54.840 -0.008 0.000 0.807 8 L CB 0.728 42.794 42.059 0.011 0.000 1.177 8 L HN 0.549 nan 8.230 nan 0.000 0.429 9 K N 1.987 122.369 120.400 -0.030 0.000 2.509 9 K HA 0.854 5.174 4.320 0.000 0.000 0.266 9 K C -0.482 176.094 176.600 -0.039 0.000 0.987 9 K CA -0.765 55.503 56.287 -0.031 0.000 0.868 9 K CB 2.645 35.128 32.500 -0.028 0.000 1.421 9 K HN 0.714 nan 8.250 nan 0.000 0.444 10 G N -0.138 108.640 108.800 -0.036 0.000 2.548 10 G HA2 0.162 4.122 3.960 0.000 0.000 0.301 10 G HA3 0.162 4.122 3.960 0.000 0.000 0.301 10 G C -0.446 174.437 174.900 -0.029 0.000 1.349 10 G CA -0.463 44.614 45.100 -0.038 0.000 0.792 10 G HN 0.371 nan 8.290 nan 0.000 0.481 11 D N -0.081 120.303 120.400 -0.026 0.000 2.144 11 D HA 0.008 4.648 4.640 0.000 0.000 0.199 11 D C 1.939 178.229 176.300 -0.016 0.000 0.984 11 D CA 1.515 55.504 54.000 -0.019 0.000 0.834 11 D CB -0.420 40.371 40.800 -0.015 0.000 0.955 11 D HN 0.546 nan 8.370 nan 0.000 0.465 12 G N 0.934 109.723 108.800 -0.019 0.000 2.590 12 G HA2 0.118 4.078 3.960 0.000 0.000 0.276 12 G HA3 0.118 4.078 3.960 0.000 0.000 0.276 12 G C -1.464 173.425 174.900 -0.018 0.000 1.337 12 G CA -0.359 44.731 45.100 -0.016 0.000 1.030 12 G HN 0.064 nan 8.290 nan 0.000 0.534 13 P HA 0.094 nan 4.420 nan 0.000 0.249 13 P C 0.284 177.567 177.300 -0.028 0.000 1.229 13 P CA -0.104 62.984 63.100 -0.020 0.000 0.788 13 P CB 0.086 31.776 31.700 -0.015 0.000 1.072 14 V N 2.282 122.174 119.914 -0.036 0.000 2.637 14 V HA 0.201 4.322 4.120 0.000 0.000 0.296 14 V C 0.528 176.597 176.094 -0.042 0.000 1.046 14 V CA 0.324 62.593 62.300 -0.050 0.000 1.066 14 V CB -0.087 31.698 31.823 -0.063 0.000 0.968 14 V HN 0.353 nan 8.190 nan 0.000 0.483 15 Q N 3.119 122.894 119.800 -0.043 0.000 2.666 15 Q HA 0.692 5.032 4.340 0.000 0.000 0.276 15 Q C -0.733 175.247 176.000 -0.034 0.000 0.952 15 Q CA -0.543 55.239 55.803 -0.034 0.000 0.850 15 Q CB 1.882 30.603 28.738 -0.029 0.000 1.512 15 Q HN 1.007 nan 8.270 nan 0.000 0.395 16 G N 0.807 109.590 108.800 -0.028 0.000 2.430 16 G HA2 0.544 4.504 3.960 0.000 0.000 0.300 16 G HA3 0.544 4.504 3.960 0.000 0.000 0.300 16 G C -1.672 173.210 174.900 -0.030 0.000 1.330 16 G CA -0.696 44.385 45.100 -0.032 0.000 0.813 16 G HN 0.539 nan 8.290 nan 0.000 0.487 17 I N 0.557 121.097 120.570 -0.049 0.000 2.498 17 I HA 0.509 4.679 4.170 0.000 0.000 0.290 17 I C -1.039 175.010 176.117 -0.112 0.000 1.032 17 I CA -0.760 60.501 61.300 -0.064 0.000 1.073 17 I CB 1.843 39.794 38.000 -0.081 0.000 1.251 17 I HN 0.209 nan 8.210 nan 0.000 0.426 18 I N 4.636 125.148 120.570 -0.096 0.000 2.533 18 I HA 0.368 4.539 4.170 0.000 0.000 0.290 18 I C -0.434 175.538 176.117 -0.241 0.000 1.056 18 I CA -0.674 60.510 61.300 -0.194 0.000 1.057 18 I CB 1.894 39.862 38.000 -0.053 0.000 1.240 18 I HN 0.575 nan 8.210 nan 0.000 0.423 19 N N 4.794 123.132 118.700 -0.603 0.000 2.443 19 N HA 0.735 5.475 4.740 0.000 0.000 0.293 19 N C -1.314 173.916 175.510 -0.467 0.000 1.159 19 N CA -0.312 52.410 53.050 -0.547 0.000 0.904 19 N CB 1.655 39.426 38.487 -1.193 0.000 1.214 19 N HN 0.218 nan 8.380 nan 0.000 0.513 20 F N -0.082 119.802 119.950 -0.110 0.000 2.576 20 F HA 0.489 5.016 4.527 0.000 0.000 0.313 20 F C -0.098 175.809 175.800 0.178 0.000 1.078 20 F CA -0.710 57.339 58.000 0.082 0.000 0.921 20 F CB 2.051 41.081 39.000 0.051 0.000 1.232 20 F HN 0.320 nan 8.300 nan 0.000 0.459 21 E N 1.744 122.187 120.200 0.404 0.000 2.311 21 E HA 0.228 4.579 4.350 0.000 0.000 0.281 21 E C -1.772 174.959 176.600 0.217 0.000 0.905 21 E CA -0.589 55.992 56.400 0.301 0.000 0.778 21 E CB 1.835 31.732 29.700 0.328 0.000 1.240 21 E HN 0.727 nan 8.360 nan 0.000 0.410 22 Q N 4.755 124.654 119.800 0.165 0.000 2.523 22 Q HA 0.256 4.596 4.340 0.000 0.000 0.251 22 Q C -0.019 176.035 176.000 0.090 0.000 1.033 22 Q CA -0.245 55.632 55.803 0.124 0.000 0.746 22 Q CB 0.831 29.639 28.738 0.118 0.000 1.189 22 Q HN 0.507 nan 8.270 nan 0.000 0.508 23 K N 1.248 121.694 120.400 0.077 0.000 2.147 23 K HA -0.067 4.254 4.320 0.000 0.000 0.205 23 K C -0.180 176.447 176.600 0.044 0.000 1.049 23 K CA 1.078 57.398 56.287 0.055 0.000 0.936 23 K CB 0.353 32.878 32.500 0.041 0.000 0.722 23 K HN 0.517 nan 8.250 nan 0.000 0.446 24 E N 0.537 120.764 120.200 0.044 0.000 2.171 24 E HA 0.113 4.463 4.350 0.000 0.000 0.271 24 E C -1.092 175.531 176.600 0.038 0.000 0.916 24 E CA -0.420 56.001 56.400 0.035 0.000 0.774 24 E CB 1.940 31.657 29.700 0.029 0.000 1.128 24 E HN -0.052 nan 8.360 nan 0.000 0.403 25 S N 3.411 119.130 115.700 0.031 0.000 2.626 25 S HA -0.104 4.366 4.470 0.000 0.000 0.303 25 S C 0.570 175.184 174.600 0.023 0.000 1.256 25 S CA 0.166 58.383 58.200 0.027 0.000 1.069 25 S CB -0.093 63.118 63.200 0.019 0.000 0.807 25 S HN 0.680 nan 8.310 nan 0.000 0.500 26 N N 1.720 120.435 118.700 0.025 0.000 2.713 26 N HA -0.149 4.591 4.740 0.000 0.000 0.251 26 N C 0.353 175.878 175.510 0.026 0.000 1.117 26 N CA 1.362 54.422 53.050 0.016 0.000 0.770 26 N CB -1.744 36.741 38.487 -0.005 0.000 1.137 26 N HN 0.768 nan 8.380 nan 0.000 0.566 27 G N 0.189 109.012 108.800 0.038 0.000 2.509 27 G HA2 0.544 4.504 3.960 0.000 0.000 0.269 27 G HA3 0.544 4.504 3.960 0.000 0.000 0.269 27 G C -2.250 172.686 174.900 0.060 0.000 1.416 27 G CA -0.397 44.729 45.100 0.042 0.000 1.052 27 G HN 0.130 nan 8.290 nan 0.000 0.542 28 P HA 0.451 nan 4.420 nan 0.000 0.281 28 P C -1.069 176.291 177.300 0.100 0.000 1.281 28 P CA -0.517 62.630 63.100 0.079 0.000 0.811 28 P CB 1.838 33.575 31.700 0.062 0.000 1.154 29 V N 0.847 120.836 119.914 0.125 0.000 2.419 29 V HA 0.257 4.377 4.120 0.000 0.000 0.287 29 V C 0.257 176.450 176.094 0.165 0.000 1.017 29 V CA -0.660 61.741 62.300 0.168 0.000 0.844 29 V CB 1.137 33.094 31.823 0.224 0.000 1.011 29 V HN 0.437 nan 8.190 nan 0.000 0.429 30 K N 3.147 123.646 120.400 0.165 0.000 2.339 30 K HA 0.544 4.865 4.320 0.000 0.000 0.286 30 K C -0.692 176.048 176.600 0.233 0.000 1.050 30 K CA -0.113 56.274 56.287 0.167 0.000 0.956 30 K CB 1.379 33.946 32.500 0.112 0.000 0.990 30 K HN 0.478 nan 8.250 nan 0.000 0.475 31 V N 4.862 124.868 119.914 0.154 0.000 2.378 31 V HA 0.514 4.634 4.120 0.000 0.000 0.288 31 V C -0.960 175.225 176.094 0.152 0.000 1.016 31 V CA -0.716 61.555 62.300 -0.049 0.000 0.840 31 V CB 0.338 32.061 31.823 -0.166 0.000 0.994 31 V HN 0.921 nan 8.190 nan 0.000 0.431 32 W N 4.095 125.273 121.300 -0.203 0.000 3.137 32 W HA 0.924 5.584 4.660 0.000 0.000 0.324 32 W C -0.157 176.298 176.519 -0.106 0.000 1.253 32 W CA 0.028 57.296 57.345 -0.129 0.000 1.183 32 W CB 1.363 30.775 29.460 -0.081 0.000 1.424 32 W HN 0.947 nan 8.180 nan 0.000 0.566 33 G N 0.517 109.182 108.800 -0.225 0.000 2.404 33 G HA2 0.454 4.414 3.960 0.000 0.000 0.253 33 G HA3 0.454 4.414 3.960 0.000 0.000 0.253 33 G C -1.508 173.336 174.900 -0.095 0.000 1.253 33 G CA -0.170 44.753 45.100 -0.295 0.000 0.917 33 G HN 1.212 nan 8.290 nan 0.000 0.480 34 S N -0.852 114.788 115.700 -0.099 0.000 2.543 34 S HA 0.720 5.191 4.470 0.000 0.000 0.271 34 S C -1.223 173.337 174.600 -0.067 0.000 1.148 34 S CA -0.662 57.500 58.200 -0.064 0.000 0.914 34 S CB 0.887 64.067 63.200 -0.033 0.000 1.096 34 S HN 0.755 nan 8.310 nan 0.000 0.471 35 I N 4.086 124.613 120.570 -0.073 0.000 2.646 35 I HA 0.570 4.740 4.170 0.000 0.000 0.299 35 I C -0.428 175.649 176.117 -0.067 0.000 1.036 35 I CA -0.928 60.331 61.300 -0.068 0.000 1.074 35 I CB 2.312 40.262 38.000 -0.084 0.000 1.258 35 I HN 0.641 nan 8.210 nan 0.000 0.430 36 K N 2.078 122.443 120.400 -0.059 0.000 2.444 36 K HA 0.817 5.137 4.320 0.000 0.000 0.252 36 K C 0.231 176.796 176.600 -0.058 0.000 0.993 36 K CA -0.794 55.462 56.287 -0.052 0.000 0.847 36 K CB 2.033 34.512 32.500 -0.035 0.000 1.340 36 K HN 0.803 nan 8.250 nan 0.000 0.446 37 G N 0.562 109.332 108.800 -0.050 0.000 2.165 37 G HA2 -0.187 3.773 3.960 0.000 0.000 0.226 37 G HA3 -0.187 3.773 3.960 0.000 0.000 0.226 37 G C -0.566 174.294 174.900 -0.066 0.000 1.035 37 G CA -0.061 45.011 45.100 -0.046 0.000 0.744 37 G HN 0.338 nan 8.290 nan 0.000 0.501 38 L N 0.855 122.027 121.223 -0.085 0.000 2.334 38 L HA 0.658 4.998 4.340 0.000 0.000 0.272 38 L C 1.173 178.047 176.870 0.007 0.000 1.020 38 L CA -0.772 53.983 54.840 -0.142 0.000 0.812 38 L CB 1.683 43.558 42.059 -0.306 0.000 1.264 38 L HN 0.268 nan 8.230 nan 0.000 0.439 39 T N -1.112 113.523 114.554 0.135 0.000 2.901 39 T HA 0.100 4.450 4.350 0.000 0.000 0.301 39 T C 0.009 174.848 174.700 0.232 0.000 1.012 39 T CA -0.663 61.549 62.100 0.186 0.000 1.135 39 T CB 0.731 69.715 68.868 0.194 0.000 0.936 39 T HN 0.616 nan 8.240 nan 0.000 0.539 40 E N 1.564 121.832 120.200 0.113 0.000 2.534 40 E HA 0.296 4.646 4.350 0.000 0.000 0.264 40 E C 0.959 177.608 176.600 0.081 0.000 0.981 40 E CA 0.999 57.450 56.400 0.084 0.000 0.948 40 E CB -0.482 29.244 29.700 0.043 0.000 0.934 40 E HN 1.120 nan 8.360 nan 0.000 0.459 41 G N 2.113 110.954 108.800 0.068 0.000 2.428 41 G HA2 -0.176 3.784 3.960 0.000 0.000 0.202 41 G HA3 -0.176 3.784 3.960 0.000 0.000 0.202 41 G C -1.045 173.865 174.900 0.016 0.000 1.247 41 G CA -0.446 44.662 45.100 0.014 0.000 1.020 41 G HN 0.578 nan 8.290 nan 0.000 0.529 42 L N 1.503 122.672 121.223 -0.089 0.000 2.375 42 L HA 0.680 5.020 4.340 0.000 0.000 0.271 42 L C 0.479 177.192 176.870 -0.262 0.000 1.107 42 L CA -0.348 54.448 54.840 -0.073 0.000 0.806 42 L CB 1.237 43.267 42.059 -0.048 0.000 1.146 42 L HN 0.629 nan 8.230 nan 0.000 0.447 43 H N 0.938 120.025 119.070 0.027 0.000 2.954 43 H HA 0.300 4.856 4.556 0.000 0.000 0.361 43 H C -0.204 175.171 175.328 0.078 0.000 1.122 43 H CA -0.708 55.377 56.048 0.061 0.000 1.217 43 H CB 1.895 31.690 29.762 0.055 0.000 1.776 43 H HN 0.745 nan 8.280 nan 0.000 0.533 44 G N 1.113 110.041 108.800 0.212 0.000 2.544 44 G HA2 0.276 4.236 3.960 0.000 0.000 0.242 44 G HA3 0.276 4.236 3.960 0.000 0.000 0.242 44 G C -1.093 173.833 174.900 0.043 0.000 1.247 44 G CA 0.137 45.282 45.100 0.076 0.000 0.840 44 G HN 0.372 nan 8.290 nan 0.000 0.578 45 F N 1.551 121.129 119.950 -0.619 0.000 2.991 45 F HA 0.435 4.962 4.527 0.000 0.000 0.355 45 F C -0.774 174.751 175.800 -0.457 0.000 1.262 45 F CA -0.824 56.961 58.000 -0.359 0.000 1.127 45 F CB 0.942 39.882 39.000 -0.102 0.000 1.447 45 F HN 0.660 nan 8.300 nan 0.000 0.584 46 H N 2.903 121.920 119.070 -0.089 0.000 2.961 46 H HA 0.672 5.228 4.556 0.000 0.000 0.371 46 H C -1.288 173.977 175.328 -0.105 0.000 1.190 46 H CA -1.420 54.549 56.048 -0.132 0.000 1.138 46 H CB 2.167 31.739 29.762 -0.317 0.000 1.816 46 H HN 0.228 nan 8.280 nan 0.000 0.551 47 V N 2.946 122.896 119.914 0.061 0.000 2.432 47 V HA 0.108 4.228 4.120 0.000 0.000 0.271 47 V C 0.240 176.390 176.094 0.092 0.000 1.046 47 V CA -0.253 62.088 62.300 0.068 0.000 0.945 47 V CB 0.119 31.980 31.823 0.063 0.000 0.992 47 V HN 0.725 nan 8.190 nan 0.000 0.471 48 H N 2.544 121.568 119.070 -0.077 0.000 2.559 48 H HA 0.252 4.808 4.556 0.000 0.000 0.343 48 H C 0.821 176.051 175.328 -0.163 0.000 1.209 48 H CA -0.552 55.447 56.048 -0.080 0.000 1.287 48 H CB 2.120 31.841 29.762 -0.067 0.000 1.650 48 H HN 0.703 nan 8.280 nan 0.000 0.567 49 E N 0.881 120.988 120.200 -0.155 0.000 2.077 49 E HA -0.108 4.242 4.350 0.000 0.000 0.193 49 E C -0.475 175.859 176.600 -0.443 0.000 0.989 49 E CA 1.141 57.278 56.400 -0.437 0.000 0.800 49 E CB 0.281 29.439 29.700 -0.903 0.000 0.746 49 E HN 0.208 nan 8.360 nan 0.000 0.452 50 F N -1.163 118.784 119.950 -0.005 0.000 2.522 50 F HA 0.433 4.960 4.527 0.000 0.000 0.324 50 F C 0.955 176.719 175.800 -0.060 0.000 1.077 50 F CA -1.141 56.836 58.000 -0.039 0.000 0.944 50 F CB 1.673 40.668 39.000 -0.009 0.000 1.175 50 F HN -0.174 nan 8.300 nan 0.000 0.468 51 G N 0.952 109.839 108.800 0.146 0.000 3.574 51 G HA2 0.058 4.018 3.960 0.000 0.000 0.262 51 G HA3 0.058 4.018 3.960 0.000 0.000 0.262 51 G C -0.556 174.363 174.900 0.033 0.000 1.231 51 G CA -0.118 45.005 45.100 0.037 0.000 1.608 51 G HN 0.469 nan 8.290 nan 0.000 0.628 52 D N 0.160 120.603 120.400 0.071 0.000 2.256 52 D HA 0.219 4.859 4.640 0.000 0.000 0.240 52 D C 0.078 176.388 176.300 0.016 0.000 1.062 52 D CA -0.344 53.673 54.000 0.029 0.000 0.832 52 D CB 0.913 41.737 40.800 0.041 0.000 1.135 52 D HN 0.151 nan 8.370 nan 0.000 0.484 53 N N 1.871 120.566 118.700 -0.007 0.000 2.299 53 N HA 0.018 4.758 4.740 0.000 0.000 0.246 53 N C 0.804 176.305 175.510 -0.016 0.000 1.254 53 N CA -0.087 52.953 53.050 -0.016 0.000 0.879 53 N CB 0.906 39.378 38.487 -0.025 0.000 1.214 53 N HN 0.304 nan 8.380 nan 0.000 0.510 54 T N 0.879 115.425 114.554 -0.015 0.000 2.624 54 T HA -0.169 4.182 4.350 0.000 0.000 0.268 54 T C 1.155 175.847 174.700 -0.013 0.000 1.041 54 T CA 1.309 63.399 62.100 -0.017 0.000 1.159 54 T CB 0.007 68.863 68.868 -0.020 0.000 0.863 54 T HN 0.288 nan 8.240 nan 0.000 0.434 55 A N 0.900 123.715 122.820 -0.008 0.000 3.158 55 A HA 0.653 4.973 4.320 0.000 0.000 0.319 55 A C 1.121 178.699 177.584 -0.009 0.000 1.204 55 A CA 0.063 52.096 52.037 -0.006 0.000 0.992 55 A CB -0.773 18.227 19.000 -0.000 0.000 1.110 55 A HN 0.707 nan 8.150 nan 0.000 0.519 56 G N -0.023 108.767 108.800 -0.016 0.000 2.594 56 G HA2 -0.364 3.597 3.960 0.000 0.000 0.297 56 G HA3 -0.364 3.597 3.960 0.000 0.000 0.297 56 G C 1.143 176.023 174.900 -0.034 0.000 1.273 56 G CA 0.384 45.469 45.100 -0.025 0.000 0.974 56 G HN 0.983 nan 8.290 nan 0.000 0.552 57 c N 0.641 119.211 118.600 -0.051 0.000 2.495 57 c HA 0.169 4.739 4.570 0.000 0.000 0.275 57 c C 3.115 177.164 174.090 -0.068 0.000 1.392 57 c CA 1.758 58.036 56.329 -0.084 0.000 1.766 57 c CB -1.469 40.963 42.510 -0.130 0.000 1.933 57 c HN 0.859 nan 8.230 nan 0.000 0.519 58 T N 0.677 115.215 114.554 -0.026 0.000 2.881 58 T HA -0.140 4.210 4.350 0.000 0.000 0.270 58 T C 1.811 176.538 174.700 0.046 0.000 1.068 58 T CA 1.697 63.805 62.100 0.013 0.000 1.131 58 T CB -0.348 68.534 68.868 0.024 0.000 0.871 58 T HN 0.568 nan 8.240 nan 0.000 0.479 59 S N 1.804 117.526 115.700 0.038 0.000 2.419 59 S HA 0.024 4.494 4.470 0.000 0.000 0.233 59 S C 2.577 177.265 174.600 0.146 0.000 1.016 59 S CA 0.714 58.956 58.200 0.070 0.000 0.974 59 S CB -0.576 62.644 63.200 0.033 0.000 0.786 59 S HN 0.672 nan 8.310 nan 0.000 0.492 60 A N 1.263 124.141 122.820 0.095 0.000 2.024 60 A HA 0.342 4.662 4.320 0.000 0.000 0.220 60 A C 1.547 179.244 177.584 0.189 0.000 1.164 60 A CA 1.343 53.450 52.037 0.116 0.000 0.643 60 A CB -1.202 17.761 19.000 -0.061 0.000 0.806 60 A HN 0.976 nan 8.150 nan 0.000 0.451 61 G N -1.455 107.468 108.800 0.205 0.000 2.632 61 G HA2 -0.117 3.843 3.960 0.000 0.000 0.224 61 G HA3 -0.117 3.843 3.960 0.000 0.000 0.224 61 G C -2.551 172.480 174.900 0.219 0.000 1.341 61 G CA -0.200 45.016 45.100 0.193 0.000 0.880 61 G HN 0.587 nan 8.290 nan 0.000 0.566 62 P HA 0.249 nan 4.420 nan 0.000 0.279 62 P C -0.032 177.242 177.300 -0.042 0.000 1.282 62 P CA -0.404 62.738 63.100 0.070 0.000 0.788 62 P CB 0.265 31.942 31.700 -0.038 0.000 1.139 63 H N -0.908 117.937 119.070 -0.375 0.000 2.972 63 H HA -0.020 4.536 4.556 0.000 0.000 0.343 63 H C -0.013 175.162 175.328 -0.255 0.000 1.054 63 H CA -0.288 55.504 56.048 -0.428 0.000 1.412 63 H CB 0.037 29.658 29.762 -0.235 0.000 1.385 63 H HN 0.294 nan 8.280 nan 0.000 0.600 64 F N 3.876 123.698 119.950 -0.214 0.000 2.538 64 F HA -0.020 4.507 4.527 0.000 0.000 0.382 64 F C 0.129 175.806 175.800 -0.205 0.000 1.069 64 F CA -0.484 57.394 58.000 -0.204 0.000 1.138 64 F CB -0.330 38.587 39.000 -0.139 0.000 1.068 64 F HN 0.438 nan 8.300 nan 0.000 0.556 65 N N 8.276 126.694 118.700 -0.471 0.000 2.725 65 N HA 0.324 5.064 4.740 0.000 0.000 0.248 65 N C -2.219 173.008 175.510 -0.473 0.000 1.402 65 N CA -1.577 51.142 53.050 -0.551 0.000 0.766 65 N CB 0.907 38.995 38.487 -0.664 0.000 1.223 65 N HN 0.256 nan 8.380 nan 0.000 0.515 66 P HA 0.065 nan 4.420 nan 0.000 0.227 66 P C 0.687 177.855 177.300 -0.220 0.000 1.161 66 P CA 0.532 63.404 63.100 -0.379 0.000 0.788 66 P CB 0.581 31.999 31.700 -0.469 0.000 0.822 67 L N -0.938 120.148 121.223 -0.230 0.000 2.611 67 L HA 0.229 4.569 4.340 0.000 0.000 0.229 67 L C 0.610 177.426 176.870 -0.089 0.000 1.137 67 L CA -0.044 54.725 54.840 -0.118 0.000 0.901 67 L CB -0.764 41.240 42.059 -0.091 0.000 1.098 67 L HN -0.225 nan 8.230 nan 0.000 0.456 68 S N 0.531 116.161 115.700 -0.116 0.000 3.614 68 S HA -0.143 4.327 4.470 0.000 0.000 0.360 68 S C 0.663 175.243 174.600 -0.033 0.000 1.023 68 S CA 0.477 58.627 58.200 -0.082 0.000 1.114 68 S CB -1.032 62.135 63.200 -0.055 0.000 0.907 68 S HN 0.397 nan 8.310 nan 0.000 0.470 69 R N 1.217 121.718 120.500 0.002 0.000 2.531 69 R HA 0.434 4.775 4.340 0.000 0.000 0.260 69 R C 0.697 177.084 176.300 0.144 0.000 1.144 69 R CA -0.535 55.597 56.100 0.054 0.000 1.171 69 R CB 0.322 30.647 30.300 0.041 0.000 1.199 69 R HN 0.239 nan 8.270 nan 0.000 0.594 70 K N 1.026 121.457 120.400 0.052 0.000 2.118 70 K HA 0.122 4.442 4.320 0.000 0.000 0.264 70 K C 0.133 176.573 176.600 -0.266 0.000 1.000 70 K CA -0.583 55.708 56.287 0.007 0.000 0.929 70 K CB 0.538 33.017 32.500 -0.035 0.000 1.021 70 K HN 0.509 nan 8.250 nan 0.000 0.463 71 H N -0.447 118.255 119.070 -0.614 0.000 2.871 71 H HA 0.272 4.828 4.556 0.000 0.000 0.355 71 H C 0.096 175.146 175.328 -0.463 0.000 1.092 71 H CA 1.238 56.683 56.048 -1.006 0.000 1.420 71 H CB 0.596 29.917 29.762 -0.735 0.000 1.400 71 H HN 0.740 nan 8.280 nan 0.000 0.604 72 G N 1.584 109.736 108.800 -1.080 0.000 2.682 72 G HA2 0.486 4.447 3.960 0.000 0.000 0.303 72 G HA3 0.486 4.447 3.960 0.000 0.000 0.303 72 G C -0.427 174.131 174.900 -0.569 0.000 1.341 72 G CA -0.532 44.190 45.100 -0.629 0.000 0.784 72 G HN 0.894 nan 8.290 nan 0.000 0.497 73 G N -0.780 107.867 108.800 -0.256 0.000 2.562 73 G HA2 0.550 4.510 3.960 0.000 0.000 0.275 73 G HA3 0.550 4.510 3.960 0.000 0.000 0.275 73 G C -1.000 173.855 174.900 -0.076 0.000 1.196 73 G CA -0.765 44.265 45.100 -0.117 0.000 0.908 73 G HN 0.375 nan 8.290 nan 0.000 0.524 74 P HA 0.011 nan 4.420 nan 0.000 0.220 74 P C 1.103 178.411 177.300 0.013 0.000 1.152 74 P CA 1.094 64.209 63.100 0.023 0.000 0.812 74 P CB 0.388 32.131 31.700 0.072 0.000 0.792 75 K N -0.760 119.644 120.400 0.007 0.000 2.426 75 K HA 0.070 4.390 4.320 0.000 0.000 0.193 75 K C 0.510 177.103 176.600 -0.012 0.000 1.028 75 K CA -0.011 56.279 56.287 0.005 0.000 1.047 75 K CB -0.080 32.425 32.500 0.008 0.000 0.821 75 K HN 0.182 nan 8.250 nan 0.000 0.513 76 D N 1.475 121.855 120.400 -0.032 0.000 2.368 76 D HA -0.057 4.583 4.640 0.000 0.000 0.240 76 D C 0.935 177.209 176.300 -0.042 0.000 1.169 76 D CA 0.404 54.376 54.000 -0.047 0.000 0.906 76 D CB 1.194 41.945 40.800 -0.081 0.000 1.187 76 D HN 0.083 nan 8.370 nan 0.000 0.435 77 E N 0.704 120.880 120.200 -0.039 0.000 2.057 77 E HA -0.123 4.227 4.350 0.000 0.000 0.190 77 E C -0.023 176.553 176.600 -0.041 0.000 0.969 77 E CA 0.218 56.600 56.400 -0.029 0.000 0.812 77 E CB 0.221 29.909 29.700 -0.020 0.000 0.777 77 E HN 0.310 nan 8.360 nan 0.000 0.455 78 E N 1.490 121.657 120.200 -0.054 0.000 2.081 78 E HA 0.017 4.367 4.350 0.000 0.000 0.270 78 E C -0.734 175.794 176.600 -0.119 0.000 1.180 78 E CA 0.026 56.385 56.400 -0.068 0.000 0.926 78 E CB -0.058 29.605 29.700 -0.062 0.000 1.035 78 E HN 0.177 nan 8.360 nan 0.000 0.418 79 R N 2.242 122.674 120.500 -0.113 0.000 2.734 79 R HA 0.417 4.758 4.340 0.000 0.000 0.271 79 R C -0.897 175.363 176.300 -0.067 0.000 1.021 79 R CA -0.926 55.065 56.100 -0.182 0.000 0.893 79 R CB 0.705 30.915 30.300 -0.151 0.000 1.244 79 R HN 0.397 nan 8.270 nan 0.000 0.464 80 H N 0.224 119.223 119.070 -0.118 0.000 2.652 80 H HA 0.086 4.642 4.556 0.000 0.000 0.349 80 H C 1.135 176.391 175.328 -0.119 0.000 1.099 80 H CA -0.698 55.283 56.048 -0.111 0.000 1.417 80 H CB 1.798 31.550 29.762 -0.016 0.000 1.457 80 H HN 0.298 nan 8.280 nan 0.000 0.568 81 V N 3.037 122.883 119.914 -0.113 0.000 2.370 81 V HA -0.260 3.860 4.120 0.000 0.000 0.252 81 V C 2.235 178.353 176.094 0.041 0.000 1.068 81 V CA 2.327 64.528 62.300 -0.166 0.000 1.061 81 V CB -0.639 30.864 31.823 -0.534 0.000 0.656 81 V HN 1.072 nan 8.190 nan 0.000 0.455 82 G N -0.821 108.047 108.800 0.114 0.000 3.026 82 G HA2 -0.031 3.929 3.960 0.000 0.000 0.208 82 G HA3 -0.031 3.929 3.960 0.000 0.000 0.208 82 G C 0.112 175.132 174.900 0.199 0.000 1.169 82 G CA -0.123 45.097 45.100 0.201 0.000 0.788 82 G HN 0.460 nan 8.290 nan 0.000 0.533 83 D N 0.965 121.489 120.400 0.206 0.000 2.422 83 D HA 0.212 4.852 4.640 0.000 0.000 0.227 83 D C 0.958 177.392 176.300 0.223 0.000 1.190 83 D CA -0.097 54.057 54.000 0.257 0.000 0.905 83 D CB 1.405 42.229 40.800 0.041 0.000 1.034 83 D HN 0.111 nan 8.370 nan 0.000 0.507 84 L N 1.504 122.902 121.223 0.292 0.000 2.685 84 L HA 0.207 4.547 4.340 0.000 0.000 0.233 84 L C 1.658 178.690 176.870 0.269 0.000 1.173 84 L CA -0.315 54.679 54.840 0.256 0.000 0.961 84 L CB -0.307 41.925 42.059 0.287 0.000 1.217 84 L HN 0.514 nan 8.230 nan 0.000 0.478 85 G N 1.217 110.179 108.800 0.270 0.000 2.591 85 G HA2 -0.298 3.663 3.960 0.000 0.000 0.298 85 G HA3 -0.298 3.663 3.960 0.000 0.000 0.298 85 G C 0.056 175.080 174.900 0.207 0.000 1.195 85 G CA -0.006 45.226 45.100 0.219 0.000 0.989 85 G HN 0.386 nan 8.290 nan 0.000 0.551 86 N N -0.225 118.556 118.700 0.135 0.000 2.381 86 N HA 0.654 5.394 4.740 0.000 0.000 0.294 86 N C -0.170 175.340 175.510 -0.001 0.000 1.216 86 N CA 0.252 53.356 53.050 0.089 0.000 0.803 86 N CB 2.371 40.897 38.487 0.065 0.000 1.372 86 N HN 1.284 nan 8.380 nan 0.000 0.500 87 V N -2.160 117.723 119.914 -0.052 0.000 3.001 87 V HA 0.733 4.853 4.120 0.000 0.000 0.314 87 V C -0.306 175.771 176.094 -0.028 0.000 1.099 87 V CA -0.471 61.741 62.300 -0.147 0.000 0.989 87 V CB 1.748 33.333 31.823 -0.398 0.000 1.040 87 V HN 0.555 nan 8.190 nan 0.000 0.434 88 T N 2.612 117.145 114.554 -0.035 0.000 2.812 88 T HA 0.790 5.140 4.350 0.000 0.000 0.282 88 T C -0.086 174.626 174.700 0.020 0.000 0.990 88 T CA 0.123 62.232 62.100 0.015 0.000 0.960 88 T CB 1.313 70.180 68.868 -0.001 0.000 0.948 88 T HN 1.375 nan 8.240 nan 0.000 0.438 89 A N 3.269 126.132 122.820 0.072 0.000 2.290 89 A HA 0.579 4.899 4.320 0.000 0.000 0.310 89 A C 0.301 177.905 177.584 0.033 0.000 1.202 89 A CA -0.647 51.419 52.037 0.049 0.000 0.837 89 A CB 0.169 19.225 19.000 0.093 0.000 1.139 89 A HN 0.789 nan 8.150 nan 0.000 0.509 90 D N 1.098 121.505 120.400 0.012 0.000 2.328 90 D HA -0.094 4.546 4.640 0.000 0.000 0.230 90 D C 1.350 177.661 176.300 0.017 0.000 1.328 90 D CA 0.394 54.400 54.000 0.010 0.000 0.887 90 D CB 0.613 41.415 40.800 0.002 0.000 1.250 90 D HN 0.500 nan 8.370 nan 0.000 0.527 91 K N 0.489 120.896 120.400 0.012 0.000 2.020 91 K HA -0.181 4.139 4.320 0.000 0.000 0.212 91 K C 1.050 177.657 176.600 0.012 0.000 1.050 91 K CA 1.548 57.842 56.287 0.012 0.000 0.929 91 K CB -0.323 32.182 32.500 0.008 0.000 0.714 91 K HN 0.401 nan 8.250 nan 0.000 0.443 92 D N -0.817 119.587 120.400 0.007 0.000 2.378 92 D HA 0.033 4.673 4.640 0.000 0.000 0.227 92 D C 0.915 177.215 176.300 0.000 0.000 1.012 92 D CA 0.836 54.838 54.000 0.003 0.000 0.905 92 D CB -0.037 40.763 40.800 -0.000 0.000 0.895 92 D HN 0.455 nan 8.370 nan 0.000 0.532 93 G N -0.120 108.683 108.800 0.004 0.000 2.155 93 G HA2 -0.292 3.669 3.960 0.000 0.000 0.257 93 G HA3 -0.292 3.669 3.960 0.000 0.000 0.257 93 G C 0.311 175.195 174.900 -0.026 0.000 0.983 93 G CA 0.308 45.406 45.100 -0.004 0.000 0.676 93 G HN 0.329 nan 8.290 nan 0.000 0.528 94 V N 0.679 120.581 119.914 -0.020 0.000 2.465 94 V HA 0.696 4.816 4.120 0.000 0.000 0.279 94 V C 0.703 176.777 176.094 -0.033 0.000 1.045 94 V CA -0.007 62.276 62.300 -0.030 0.000 0.938 94 V CB 1.518 33.329 31.823 -0.020 0.000 0.986 94 V HN 1.086 nan 8.190 nan 0.000 0.467 95 A N 3.710 126.497 122.820 -0.055 0.000 2.287 95 A HA 0.561 4.882 4.320 0.000 0.000 0.317 95 A C -0.381 177.160 177.584 -0.071 0.000 1.220 95 A CA -0.607 51.391 52.037 -0.065 0.000 0.835 95 A CB 0.372 19.312 19.000 -0.099 0.000 1.180 95 A HN 0.754 nan 8.150 nan 0.000 0.500 96 D N 2.900 123.270 120.400 -0.049 0.000 2.441 96 D HA 0.274 4.914 4.640 0.000 0.000 0.221 96 D C -0.029 176.246 176.300 -0.042 0.000 1.156 96 D CA 0.276 54.260 54.000 -0.028 0.000 0.896 96 D CB 1.264 42.064 40.800 -0.001 0.000 1.028 96 D HN 0.220 nan 8.370 nan 0.000 0.509 97 V N 1.849 121.718 119.914 -0.074 0.000 2.637 97 V HA 0.279 4.399 4.120 0.000 0.000 0.296 97 V C 0.630 176.732 176.094 0.013 0.000 1.046 97 V CA 0.299 62.532 62.300 -0.112 0.000 1.066 97 V CB 1.426 33.116 31.823 -0.221 0.000 0.968 97 V HN 0.480 nan 8.190 nan 0.000 0.483 98 S N 5.475 121.179 115.700 0.007 0.000 2.616 98 S HA 0.656 5.127 4.470 0.000 0.000 0.276 98 S C -1.320 173.303 174.600 0.039 0.000 1.159 98 S CA -0.525 57.717 58.200 0.071 0.000 1.000 98 S CB 0.405 63.637 63.200 0.053 0.000 1.117 98 S HN 0.541 nan 8.310 nan 0.000 0.464 99 I N 3.246 123.855 120.570 0.065 0.000 2.692 99 I HA 0.428 4.598 4.170 0.000 0.000 0.293 99 I C -0.519 175.644 176.117 0.076 0.000 1.200 99 I CA -0.657 60.682 61.300 0.065 0.000 1.036 99 I CB 2.411 40.467 38.000 0.092 0.000 1.258 99 I HN 0.534 nan 8.210 nan 0.000 0.421 100 E N 3.313 123.552 120.200 0.064 0.000 2.202 100 E HA 0.525 4.875 4.350 0.000 0.000 0.272 100 E C -1.553 175.097 176.600 0.084 0.000 0.951 100 E CA -0.590 55.852 56.400 0.071 0.000 0.813 100 E CB 2.806 32.535 29.700 0.048 0.000 1.151 100 E HN 0.531 nan 8.360 nan 0.000 0.398 101 D N -0.484 119.976 120.400 0.100 0.000 2.803 101 D HA 0.150 4.790 4.640 0.000 0.000 0.218 101 D C -0.815 175.552 176.300 0.112 0.000 1.245 101 D CA -0.333 53.731 54.000 0.107 0.000 0.821 101 D CB 1.296 42.175 40.800 0.132 0.000 1.626 101 D HN 0.240 nan 8.370 nan 0.000 0.487 102 S N 1.027 116.787 115.700 0.100 0.000 2.819 102 S HA 0.159 4.629 4.470 0.000 0.000 0.249 102 S C 1.068 175.739 174.600 0.117 0.000 1.030 102 S CA -0.322 57.938 58.200 0.099 0.000 1.052 102 S CB 0.606 63.849 63.200 0.071 0.000 1.017 102 S HN 0.292 nan 8.310 nan 0.000 0.576 103 V N 2.703 122.697 119.914 0.133 0.000 2.379 103 V HA 0.148 4.269 4.120 0.000 0.000 0.243 103 V C 1.351 177.597 176.094 0.253 0.000 1.035 103 V CA 0.944 63.350 62.300 0.176 0.000 1.035 103 V CB -0.359 31.533 31.823 0.115 0.000 0.673 103 V HN 0.716 nan 8.190 nan 0.000 0.457 104 I N -1.712 118.982 120.570 0.207 0.000 2.945 104 I HA 0.529 4.699 4.170 0.000 0.000 0.292 104 I C 0.033 176.283 176.117 0.221 0.000 1.093 104 I CA 0.329 61.772 61.300 0.238 0.000 1.336 104 I CB 1.193 39.331 38.000 0.230 0.000 1.435 104 I HN 0.109 nan 8.210 nan 0.000 0.593 105 S N 2.307 118.135 115.700 0.213 0.000 2.550 105 S HA 0.513 4.983 4.470 0.000 0.000 0.270 105 S C 0.102 174.770 174.600 0.113 0.000 1.145 105 S CA -0.846 57.447 58.200 0.155 0.000 0.852 105 S CB 1.746 65.028 63.200 0.137 0.000 1.119 105 S HN 0.705 nan 8.310 nan 0.000 0.465 106 L N 2.059 123.330 121.223 0.081 0.000 2.585 106 L HA 0.264 4.605 4.340 0.000 0.000 0.226 106 L C 0.752 177.638 176.870 0.026 0.000 1.113 106 L CA 0.129 54.989 54.840 0.033 0.000 0.876 106 L CB -0.094 41.987 42.059 0.036 0.000 1.072 106 L HN 0.664 nan 8.230 nan 0.000 0.468 107 S N -1.451 114.275 115.700 0.044 0.000 2.810 107 S HA 0.854 5.324 4.470 0.000 0.000 0.315 107 S C 0.192 174.820 174.600 0.048 0.000 1.138 107 S CA -0.145 58.077 58.200 0.036 0.000 0.889 107 S CB 2.230 65.446 63.200 0.028 0.000 1.236 107 S HN 0.266 nan 8.310 nan 0.000 0.548 108 G N 1.110 109.932 108.800 0.037 0.000 2.693 108 G HA2 -0.163 3.797 3.960 0.000 0.000 0.226 108 G HA3 -0.163 3.797 3.960 0.000 0.000 0.226 108 G C -0.389 174.559 174.900 0.079 0.000 1.354 108 G CA 0.352 45.471 45.100 0.033 0.000 0.873 108 G HN 1.263 nan 8.290 nan 0.000 0.562 109 D N -2.034 118.423 120.400 0.094 0.000 2.340 109 D HA 0.189 4.830 4.640 0.000 0.000 0.217 109 D C 1.131 177.662 176.300 0.384 0.000 1.081 109 D CA 0.663 54.775 54.000 0.186 0.000 0.842 109 D CB -0.116 40.771 40.800 0.144 0.000 0.934 109 D HN 0.720 nan 8.370 nan 0.000 0.511 110 H N -0.509 118.644 119.070 0.138 0.000 2.517 110 H HA 0.180 4.736 4.556 0.000 0.000 0.282 110 H C 0.285 175.763 175.328 0.250 0.000 1.023 110 H CA -0.770 55.409 56.048 0.219 0.000 1.169 110 H CB 0.270 30.109 29.762 0.128 0.000 1.454 110 H HN 0.222 nan 8.280 nan 0.000 0.556 111 C N 2.667 122.119 119.300 0.253 0.000 2.590 111 C HA 0.003 4.463 4.460 0.000 0.000 0.411 111 C C 2.008 176.999 174.990 0.002 0.000 1.420 111 C CA -0.179 58.901 59.018 0.103 0.000 1.643 111 C CB -1.502 26.270 27.740 0.053 0.000 2.528 111 C HN 0.676 nan 8.230 nan 0.000 0.606 112 I N 4.470 124.997 120.570 -0.071 0.000 3.956 112 I HA 0.378 4.549 4.170 0.000 0.000 0.333 112 I C 0.472 176.425 176.117 -0.274 0.000 1.302 112 I CA -0.184 60.970 61.300 -0.242 0.000 1.122 112 I CB -0.323 37.583 38.000 -0.156 0.000 1.013 112 I HN 0.502 nan 8.210 nan 0.000 0.405 113 I N 3.652 124.098 120.570 -0.206 0.000 2.598 113 I HA 0.201 4.372 4.170 0.000 0.000 0.284 113 I C 1.360 177.375 176.117 -0.169 0.000 1.140 113 I CA 1.257 62.438 61.300 -0.197 0.000 1.420 113 I CB 0.580 38.498 38.000 -0.137 0.000 1.387 113 I HN 0.572 nan 8.210 nan 0.000 0.553 114 G N 5.164 113.865 108.800 -0.165 0.000 2.144 114 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 114 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 114 G C 0.159 174.984 174.900 -0.125 0.000 0.988 114 G CA -0.547 44.481 45.100 -0.120 0.000 0.659 114 G HN 0.587 nan 8.290 nan 0.000 0.522 115 R N -0.157 120.232 120.500 -0.184 0.000 2.832 115 R HA 0.647 4.987 4.340 0.000 0.000 0.271 115 R C -0.450 175.768 176.300 -0.136 0.000 0.996 115 R CA -0.580 55.408 56.100 -0.187 0.000 0.977 115 R CB 1.195 31.276 30.300 -0.365 0.000 1.168 115 R HN 0.110 nan 8.270 nan 0.000 0.482 116 T N 2.259 116.763 114.554 -0.083 0.000 2.856 116 T HA 0.216 4.566 4.350 0.000 0.000 0.292 116 T C -0.351 174.311 174.700 -0.064 0.000 0.980 116 T CA -0.426 61.632 62.100 -0.071 0.000 1.091 116 T CB 0.672 69.498 68.868 -0.069 0.000 0.936 116 T HN 0.160 nan 8.240 nan 0.000 0.503 117 L N 4.922 126.101 121.223 -0.073 0.000 2.325 117 L HA 0.710 5.051 4.340 0.000 0.000 0.279 117 L C -0.954 175.848 176.870 -0.113 0.000 1.054 117 L CA -0.204 54.586 54.840 -0.085 0.000 0.804 117 L CB 1.102 43.134 42.059 -0.045 0.000 1.200 117 L HN 0.436 nan 8.230 nan 0.000 0.436 118 V N 5.054 124.892 119.914 -0.127 0.000 2.760 118 V HA 0.536 4.656 4.120 0.000 0.000 0.309 118 V C -0.822 175.254 176.094 -0.029 0.000 1.077 118 V CA -0.777 61.435 62.300 -0.148 0.000 0.910 118 V CB 1.996 33.624 31.823 -0.325 0.000 1.008 118 V HN 0.603 nan 8.190 nan 0.000 0.424 119 V N 4.107 124.023 119.914 0.003 0.000 2.581 119 V HA 0.651 4.772 4.120 0.000 0.000 0.303 119 V C -0.648 175.467 176.094 0.036 0.000 1.041 119 V CA -0.134 62.261 62.300 0.159 0.000 0.907 119 V CB 1.709 33.632 31.823 0.166 0.000 0.994 119 V HN 0.943 nan 8.190 nan 0.000 0.442 120 H N 2.984 122.138 119.070 0.141 0.000 2.676 120 H HA 0.352 4.908 4.556 0.000 0.000 0.352 120 H C 0.474 175.958 175.328 0.260 0.000 1.193 120 H CA -0.104 56.048 56.048 0.173 0.000 1.243 120 H CB 2.274 32.157 29.762 0.201 0.000 1.751 120 H HN 0.845 nan 8.280 nan 0.000 0.567 121 E N 1.027 121.429 120.200 0.337 0.000 2.031 121 E HA -0.117 4.233 4.350 0.000 0.000 0.193 121 E C -0.240 176.509 176.600 0.249 0.000 0.994 121 E CA 1.363 57.929 56.400 0.276 0.000 0.800 121 E CB 0.356 30.160 29.700 0.174 0.000 0.752 121 E HN 0.429 nan 8.360 nan 0.000 0.447 122 K N -0.782 119.707 120.400 0.148 0.000 2.307 122 K HA 0.591 4.911 4.320 0.000 0.000 0.239 122 K C -0.703 175.876 176.600 -0.035 0.000 1.083 122 K CA -0.634 55.638 56.287 -0.025 0.000 0.913 122 K CB 1.022 33.526 32.500 0.006 0.000 1.322 122 K HN 0.027 nan 8.250 nan 0.000 0.514 123 A N 1.236 124.013 122.820 -0.072 0.000 2.425 123 A HA 0.050 4.370 4.320 0.000 0.000 0.249 123 A C -0.368 177.242 177.584 0.043 0.000 1.084 123 A CA -0.066 51.959 52.037 -0.020 0.000 0.781 123 A CB 0.007 18.988 19.000 -0.031 0.000 1.019 123 A HN 0.654 nan 8.150 nan 0.000 0.490 124 D N 0.889 121.346 120.400 0.094 0.000 2.390 124 D HA 0.148 4.789 4.640 0.000 0.000 0.249 124 D C 0.246 176.615 176.300 0.115 0.000 1.144 124 D CA 0.011 54.107 54.000 0.159 0.000 0.880 124 D CB 0.971 41.956 40.800 0.309 0.000 1.182 124 D HN 0.526 nan 8.370 nan 0.000 0.451 125 D N 3.633 124.093 120.400 0.100 0.000 2.342 125 D HA -0.001 4.639 4.640 0.000 0.000 0.221 125 D C 1.052 177.392 176.300 0.068 0.000 1.101 125 D CA -0.208 53.829 54.000 0.063 0.000 0.837 125 D CB -0.549 40.271 40.800 0.034 0.000 0.938 125 D HN 0.527 nan 8.370 nan 0.000 0.508 126 L N -0.938 120.353 121.223 0.113 0.000 4.232 126 L HA -0.252 4.089 4.340 0.000 0.000 0.415 126 L C 1.378 178.232 176.870 -0.027 0.000 1.168 126 L CA 0.319 55.173 54.840 0.023 0.000 0.966 126 L CB -2.180 39.878 42.059 -0.001 0.000 2.052 126 L HN 0.462 nan 8.230 nan 0.000 0.887 127 G N -0.450 108.393 108.800 0.072 0.000 2.176 127 G HA2 -0.308 3.652 3.960 0.000 0.000 0.253 127 G HA3 -0.308 3.652 3.960 0.000 0.000 0.253 127 G C 0.602 175.502 174.900 0.001 0.000 0.979 127 G CA 0.547 45.668 45.100 0.035 0.000 0.641 127 G HN 0.514 nan 8.290 nan 0.000 0.530 128 K N 0.600 121.002 120.400 0.002 0.000 2.493 128 K HA 0.391 4.711 4.320 0.000 0.000 0.207 128 K C 1.892 178.491 176.600 -0.002 0.000 1.033 128 K CA 0.293 56.576 56.287 -0.005 0.000 1.161 128 K CB 0.841 33.337 32.500 -0.008 0.000 0.873 128 K HN 0.277 nan 8.250 nan 0.000 0.491 129 G N 0.720 109.521 108.800 0.001 0.000 2.777 129 G HA2 0.047 4.008 3.960 0.000 0.000 0.211 129 G HA3 0.047 4.008 3.960 0.000 0.000 0.211 129 G C 1.060 175.957 174.900 -0.005 0.000 1.149 129 G CA 0.305 45.404 45.100 -0.001 0.000 0.785 129 G HN 0.404 nan 8.290 nan 0.000 0.536 130 G N 0.346 109.141 108.800 -0.007 0.000 2.187 130 G HA2 -0.330 3.630 3.960 0.000 0.000 0.261 130 G HA3 -0.330 3.630 3.960 0.000 0.000 0.261 130 G C 0.339 175.233 174.900 -0.010 0.000 1.000 130 G CA 0.620 45.715 45.100 -0.009 0.000 0.718 130 G HN 0.960 nan 8.290 nan 0.000 0.519 131 N N -0.525 118.168 118.700 -0.011 0.000 2.457 131 N HA 0.469 5.209 4.740 0.000 0.000 0.290 131 N C 0.970 176.470 175.510 -0.018 0.000 1.232 131 N CA -0.032 53.011 53.050 -0.012 0.000 0.852 131 N CB 1.275 39.756 38.487 -0.010 0.000 1.313 131 N HN 0.164 nan 8.380 nan 0.000 0.522 132 E N 0.571 120.761 120.200 -0.017 0.000 2.038 132 E HA -0.279 4.071 4.350 0.000 0.000 0.195 132 E C 1.279 177.860 176.600 -0.032 0.000 1.000 132 E CA 1.786 58.173 56.400 -0.020 0.000 0.803 132 E CB -0.204 29.487 29.700 -0.015 0.000 0.750 132 E HN 0.710 nan 8.360 nan 0.000 0.448 133 E N 0.156 120.335 120.200 -0.035 0.000 2.209 133 E HA -0.165 4.185 4.350 0.000 0.000 0.196 133 E C 1.948 178.496 176.600 -0.087 0.000 0.993 133 E CA 1.278 57.645 56.400 -0.054 0.000 0.819 133 E CB -0.612 29.065 29.700 -0.038 0.000 0.745 133 E HN 0.261 nan 8.360 nan 0.000 0.477 134 S N -0.995 114.668 115.700 -0.061 0.000 2.399 134 S HA -0.124 4.346 4.470 0.000 0.000 0.231 134 S C 1.653 176.217 174.600 -0.060 0.000 1.022 134 S CA 1.694 59.858 58.200 -0.059 0.000 0.983 134 S CB -0.567 62.622 63.200 -0.018 0.000 0.803 134 S HN 0.521 nan 8.310 nan 0.000 0.480 135 T N -1.153 113.369 114.554 -0.053 0.000 3.252 135 T HA 0.315 4.665 4.350 0.000 0.000 0.250 135 T C 0.962 175.622 174.700 -0.065 0.000 1.123 135 T CA 0.017 62.094 62.100 -0.039 0.000 1.006 135 T CB 0.002 68.853 68.868 -0.029 0.000 0.992 135 T HN 0.462 nan 8.240 nan 0.000 0.547 136 K N 0.907 121.203 120.400 -0.172 0.000 2.509 136 K HA 0.124 4.445 4.320 0.000 0.000 0.205 136 K C 1.992 178.204 176.600 -0.648 0.000 1.336 136 K CA 0.694 56.844 56.287 -0.228 0.000 0.912 136 K CB 0.230 32.644 32.500 -0.143 0.000 1.568 136 K HN 0.309 nan 8.250 nan 0.000 0.475 137 T N -1.984 112.197 114.554 -0.621 0.000 3.044 137 T HA 0.235 4.585 4.350 0.000 0.000 0.260 137 T C 1.270 175.502 174.700 -0.779 0.000 1.019 137 T CA 0.375 62.023 62.100 -0.753 0.000 0.921 137 T CB 0.776 69.503 68.868 -0.235 0.000 1.053 137 T HN 0.385 nan 8.240 nan 0.000 0.533 138 G N 2.527 110.895 108.800 -0.720 0.000 2.203 138 G HA2 -0.354 3.606 3.960 0.000 0.000 0.263 138 G HA3 -0.354 3.606 3.960 0.000 0.000 0.263 138 G C 0.426 175.269 174.900 -0.095 0.000 1.012 138 G CA 0.193 45.148 45.100 -0.242 0.000 0.749 138 G HN 0.639 nan 8.290 nan 0.000 0.512 139 N N -2.496 116.139 118.700 -0.109 0.000 2.725 139 N HA -0.255 4.485 4.740 0.000 0.000 0.249 139 N C 1.503 177.014 175.510 0.001 0.000 1.103 139 N CA 1.839 54.867 53.050 -0.035 0.000 0.707 139 N CB -1.347 37.131 38.487 -0.014 0.000 1.043 139 N HN 1.516 nan 8.380 nan 0.000 0.553 140 A N -0.514 122.297 122.820 -0.015 0.000 2.119 140 A HA 0.451 4.771 4.320 0.000 0.000 0.216 140 A C 1.535 179.208 177.584 0.149 0.000 1.152 140 A CA 1.847 53.899 52.037 0.025 0.000 0.708 140 A CB -0.173 18.746 19.000 -0.135 0.000 0.805 140 A HN 1.353 nan 8.150 nan 0.000 0.460 141 G N -0.963 107.941 108.800 0.174 0.000 2.627 141 G HA2 0.056 4.016 3.960 0.000 0.000 0.214 141 G HA3 0.056 4.016 3.960 0.000 0.000 0.214 141 G C 0.239 175.333 174.900 0.323 0.000 1.331 141 G CA 0.058 45.280 45.100 0.204 0.000 0.891 141 G HN 1.572 nan 8.290 nan 0.000 0.539 142 S N -0.617 115.204 115.700 0.201 0.000 2.606 142 S HA 0.531 5.001 4.470 0.000 0.000 0.257 142 S C 0.494 175.133 174.600 0.065 0.000 1.327 142 S CA 0.381 58.661 58.200 0.134 0.000 0.984 142 S CB 0.770 64.015 63.200 0.075 0.000 0.941 142 S HN 0.834 nan 8.310 nan 0.000 0.576 143 R N 0.916 121.379 120.500 -0.062 0.000 2.346 143 R HA 0.343 4.683 4.340 0.000 0.000 0.309 143 R C 0.585 176.798 176.300 -0.146 0.000 1.119 143 R CA -0.265 55.688 56.100 -0.245 0.000 1.112 143 R CB 0.139 30.284 30.300 -0.257 0.000 1.132 143 R HN 0.594 nan 8.270 nan 0.000 0.538 144 L N 1.098 122.257 121.223 -0.107 0.000 2.046 144 L HA -0.051 4.289 4.340 0.000 0.000 0.208 144 L C 0.939 177.768 176.870 -0.068 0.000 1.077 144 L CA 1.248 56.056 54.840 -0.055 0.000 0.747 144 L CB -0.035 42.008 42.059 -0.026 0.000 0.896 144 L HN 0.570 nan 8.230 nan 0.000 0.432 145 A N -1.846 120.922 122.820 -0.088 0.000 2.606 145 A HA 0.607 4.928 4.320 0.000 0.000 0.293 145 A C -1.210 176.320 177.584 -0.091 0.000 1.082 145 A CA -0.351 51.642 52.037 -0.073 0.000 0.685 145 A CB 1.465 20.435 19.000 -0.050 0.000 1.284 145 A HN 0.293 nan 8.150 nan 0.000 0.408 146 c N -1.078 117.475 118.600 -0.078 0.000 3.306 146 c HA 1.026 5.597 4.570 0.000 0.000 0.335 146 c C -0.053 174.001 174.090 -0.060 0.000 1.382 146 c CA 0.053 56.330 56.329 -0.087 0.000 1.254 146 c CB 1.169 43.594 42.510 -0.142 0.000 1.555 146 c HN 2.557 nan 8.230 nan 0.000 0.463 147 G N 0.222 108.989 108.800 -0.055 0.000 2.632 147 G HA2 0.615 4.575 3.960 0.000 0.000 0.292 147 G HA3 0.615 4.575 3.960 0.000 0.000 0.292 147 G C -1.466 173.404 174.900 -0.050 0.000 1.465 147 G CA -0.419 44.655 45.100 -0.044 0.000 0.824 147 G HN 1.381 nan 8.290 nan 0.000 0.509 148 V N 1.039 120.922 119.914 -0.051 0.000 2.715 148 V HA 0.251 4.371 4.120 0.000 0.000 0.299 148 V C 0.580 176.626 176.094 -0.082 0.000 1.054 148 V CA -0.037 62.224 62.300 -0.065 0.000 1.077 148 V CB 1.260 33.049 31.823 -0.057 0.000 0.972 148 V HN 0.534 nan 8.190 nan 0.000 0.484 149 I N 3.561 124.053 120.570 -0.129 0.000 2.325 149 I HA 0.558 4.729 4.170 0.000 0.000 0.291 149 I C 0.779 176.787 176.117 -0.181 0.000 1.019 149 I CA 0.565 61.746 61.300 -0.199 0.000 1.302 149 I CB 1.080 38.869 38.000 -0.351 0.000 1.401 149 I HN 0.764 nan 8.210 nan 0.000 0.485 150 G N 6.345 115.056 108.800 -0.148 0.000 2.605 150 G HA2 0.668 4.628 3.960 0.000 0.000 0.296 150 G HA3 0.668 4.628 3.960 0.000 0.000 0.296 150 G C -0.728 174.117 174.900 -0.091 0.000 1.304 150 G CA -0.792 44.246 45.100 -0.104 0.000 0.941 150 G HN 0.439 nan 8.290 nan 0.000 0.475 151 I N 1.361 121.892 120.570 -0.064 0.000 2.471 151 I HA 0.382 4.552 4.170 0.000 0.000 0.286 151 I C 0.924 177.029 176.117 -0.020 0.000 1.079 151 I CA -0.137 61.138 61.300 -0.042 0.000 1.398 151 I CB 1.147 39.129 38.000 -0.030 0.000 1.403 151 I HN 0.498 nan 8.210 nan 0.000 0.530 152 A N 6.132 128.950 122.820 -0.002 0.000 2.281 152 A HA 0.453 4.774 4.320 0.000 0.000 0.329 152 A C -0.152 177.446 177.584 0.023 0.000 1.122 152 A CA -0.513 51.532 52.037 0.013 0.000 0.850 152 A CB 1.122 20.140 19.000 0.031 0.000 1.207 152 A HN 0.745 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 28.753 28.738 0.026 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481