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 2rh5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MILVFLGPPG AGKGTQAKRL AKEKGFVHIS TGDILREAVQ KGTPLGKKAK DATA SEQUENCE EYMERGELVP DDLIIALIEE VFPKHGNVIF DGFPRTVKQA EALDEMLEKK DATA SEQUENCE GLKVDHVLLF EVPDEVVIER LSGRRINPET GEVYHVKYNP PPPGVKVIQR DATA SEQUENCE EDDKPEVIKK RLEVYREQTA PLIEYYKKKG ILRIIDASKP VEEVYRQVLE DATA SEQUENCE VI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.534 176.300 0.391 0.000 1.140 1 M CA 0.000 55.482 55.300 0.304 0.000 0.988 1 M CB 0.000 32.799 32.600 0.331 0.000 1.302 2 I N 2.575 123.332 120.570 0.312 0.000 2.406 2 I HA 0.623 4.762 4.170 -0.052 0.000 0.290 2 I C -1.217 175.062 176.117 0.269 0.000 0.999 2 I CA -0.727 60.760 61.300 0.311 0.000 1.124 2 I CB 1.900 40.116 38.000 0.359 0.000 1.289 2 I HN 0.573 nan 8.210 nan 0.000 0.441 3 L N 6.424 127.783 121.223 0.226 0.000 2.354 3 L HA 0.705 5.014 4.340 -0.052 0.000 0.269 3 L C -0.797 176.272 176.870 0.331 0.000 1.005 3 L CA -1.076 53.916 54.840 0.252 0.000 0.819 3 L CB 2.273 44.461 42.059 0.216 0.000 1.311 3 L HN 0.208 nan 8.230 nan 0.000 0.423 4 V N 1.859 121.987 119.914 0.356 0.000 2.495 4 V HA 0.484 4.573 4.120 -0.052 0.000 0.298 4 V C -0.970 175.454 176.094 0.550 0.000 1.031 4 V CA -0.396 62.132 62.300 0.379 0.000 0.871 4 V CB 1.908 33.823 31.823 0.153 0.000 0.988 4 V HN 0.351 nan 8.190 nan 0.000 0.432 5 F N 5.261 125.305 119.950 0.158 0.000 2.427 5 F HA 0.728 5.229 4.527 -0.043 0.000 0.348 5 F C -0.148 175.751 175.800 0.165 0.000 1.125 5 F CA -0.997 57.114 58.000 0.185 0.000 0.989 5 F CB 1.531 40.574 39.000 0.072 0.000 1.165 5 F HN 0.194 nan 8.300 nan 0.000 0.442 6 L N 2.450 123.883 121.223 0.350 0.000 2.341 6 L HA 1.051 5.360 4.340 -0.052 0.000 0.267 6 L C 0.076 177.133 176.870 0.311 0.000 1.009 6 L CA -0.936 54.085 54.840 0.300 0.000 0.819 6 L CB 2.379 44.605 42.059 0.277 0.000 1.323 6 L HN 0.699 nan 8.230 nan 0.000 0.425 7 G N 0.773 109.744 108.800 0.284 0.000 2.361 7 G HA2 0.420 4.349 3.960 -0.052 0.000 0.299 7 G HA3 0.420 4.349 3.960 -0.052 0.000 0.299 7 G C -3.344 171.495 174.900 -0.102 0.000 1.544 7 G CA -0.627 44.584 45.100 0.185 0.000 0.860 7 G HN 0.299 nan 8.290 nan 0.000 0.610 8 P HA 0.446 nan 4.420 nan 0.000 0.276 8 P C -2.704 174.414 177.300 -0.304 0.000 1.261 8 P CA -1.372 61.261 63.100 -0.779 0.000 0.800 8 P CB 0.029 31.285 31.700 -0.741 0.000 1.066 9 P HA 0.179 nan 4.420 nan 0.000 0.271 9 P C 0.913 178.174 177.300 -0.064 0.000 1.216 9 P CA 0.881 63.922 63.100 -0.098 0.000 0.776 9 P CB -0.057 31.607 31.700 -0.061 0.000 0.881 10 G N 1.543 110.329 108.800 -0.022 0.000 2.194 10 G HA2 -0.264 3.665 3.960 -0.052 0.000 0.236 10 G HA3 -0.264 3.665 3.960 -0.052 0.000 0.236 10 G C 1.027 175.935 174.900 0.013 0.000 0.987 10 G CA 0.332 45.439 45.100 0.011 0.000 0.635 10 G HN 0.699 nan 8.290 nan 0.000 0.520 11 A N 0.152 122.968 122.820 -0.008 0.000 2.072 11 A HA 0.536 4.825 4.320 -0.052 0.000 0.216 11 A C 2.664 180.259 177.584 0.019 0.000 1.156 11 A CA 2.121 54.173 52.037 0.025 0.000 0.701 11 A CB -0.511 18.510 19.000 0.035 0.000 0.816 11 A HN 2.457 nan 8.150 nan 0.000 0.458 12 G N 0.252 109.036 108.800 -0.027 0.000 2.137 12 G HA2 -0.346 3.583 3.960 -0.052 0.000 0.237 12 G HA3 -0.346 3.583 3.960 -0.052 0.000 0.237 12 G C 0.847 175.678 174.900 -0.114 0.000 1.002 12 G CA 0.955 46.034 45.100 -0.034 0.000 0.702 12 G HN 0.885 nan 8.290 nan 0.000 0.515 13 K N -0.581 119.666 120.400 -0.255 0.000 2.148 13 K HA 0.145 4.435 4.320 -0.052 0.000 0.204 13 K C 2.422 178.921 176.600 -0.169 0.000 1.050 13 K CA 1.579 57.532 56.287 -0.557 0.000 0.942 13 K CB -0.440 31.647 32.500 -0.689 0.000 0.724 13 K HN 0.538 nan 8.250 nan 0.000 0.446 14 G N 0.810 109.572 108.800 -0.063 0.000 2.421 14 G HA2 -0.164 3.765 3.960 -0.052 0.000 0.217 14 G HA3 -0.164 3.765 3.960 -0.052 0.000 0.217 14 G C 1.321 176.199 174.900 -0.036 0.000 1.143 14 G CA 0.993 46.092 45.100 -0.002 0.000 0.784 14 G HN 0.350 nan 8.290 nan 0.000 0.541 15 T N 1.040 115.574 114.554 -0.032 0.000 2.746 15 T HA -0.118 4.201 4.350 -0.052 0.000 0.267 15 T C 2.480 177.196 174.700 0.027 0.000 1.039 15 T CA 1.305 63.389 62.100 -0.026 0.000 1.142 15 T CB -0.123 68.733 68.868 -0.020 0.000 0.866 15 T HN 0.136 nan 8.240 nan 0.000 0.444 16 Q N 0.816 120.682 119.800 0.110 0.000 2.079 16 Q HA 0.107 4.416 4.340 -0.052 0.000 0.200 16 Q C 2.748 178.944 176.000 0.326 0.000 0.974 16 Q CA 1.456 57.440 55.803 0.301 0.000 0.840 16 Q CB -0.872 28.137 28.738 0.452 0.000 0.898 16 Q HN 0.581 nan 8.270 nan 0.000 0.430 17 A N 1.370 124.299 122.820 0.182 0.000 1.883 17 A HA -0.224 4.066 4.320 -0.052 0.000 0.217 17 A C 2.117 179.684 177.584 -0.028 0.000 1.186 17 A CA 1.884 53.865 52.037 -0.093 0.000 0.624 17 A CB -0.370 18.555 19.000 -0.126 0.000 0.822 17 A HN 0.283 nan 8.150 nan 0.000 0.444 18 K N -1.081 119.273 120.400 -0.077 0.000 2.155 18 K HA -0.054 4.235 4.320 -0.052 0.000 0.203 18 K C 2.361 178.940 176.600 -0.035 0.000 1.052 18 K CA 1.193 57.403 56.287 -0.129 0.000 0.948 18 K CB -0.112 32.265 32.500 -0.206 0.000 0.728 18 K HN 0.447 nan 8.250 nan 0.000 0.448 19 R N 0.691 121.189 120.500 -0.003 0.000 2.066 19 R HA -0.094 4.215 4.340 -0.052 0.000 0.232 19 R C 2.209 178.584 176.300 0.126 0.000 1.131 19 R CA 1.009 57.095 56.100 -0.023 0.000 0.955 19 R CB -0.198 29.983 30.300 -0.199 0.000 0.851 19 R HN 0.083 nan 8.270 nan 0.000 0.432 20 L N 0.793 122.182 121.223 0.277 0.000 2.046 20 L HA -0.065 4.245 4.340 -0.052 0.000 0.208 20 L C 2.284 179.325 176.870 0.284 0.000 1.077 20 L CA 2.055 57.096 54.840 0.335 0.000 0.747 20 L CB -0.612 41.599 42.059 0.253 0.000 0.896 20 L HN 0.243 nan 8.230 nan 0.000 0.432 21 A N -0.745 122.186 122.820 0.186 0.000 1.917 21 A HA -0.311 3.978 4.320 -0.052 0.000 0.219 21 A C 2.459 180.149 177.584 0.178 0.000 1.182 21 A CA 2.242 54.421 52.037 0.236 0.000 0.633 21 A CB -0.605 18.470 19.000 0.124 0.000 0.819 21 A HN 0.474 nan 8.150 nan 0.000 0.448 22 K N -0.683 119.779 120.400 0.103 0.000 2.062 22 K HA -0.104 4.185 4.320 -0.052 0.000 0.205 22 K C 1.963 178.602 176.600 0.064 0.000 1.051 22 K CA 1.517 57.836 56.287 0.053 0.000 0.941 22 K CB -0.089 32.419 32.500 0.014 0.000 0.719 22 K HN 0.630 nan 8.250 nan 0.000 0.440 23 E N -0.401 119.866 120.200 0.112 0.000 2.170 23 E HA -0.064 4.255 4.350 -0.052 0.000 0.191 23 E C 1.506 178.167 176.600 0.103 0.000 0.981 23 E CA 0.677 57.144 56.400 0.111 0.000 0.830 23 E CB 0.387 30.188 29.700 0.168 0.000 0.775 23 E HN 0.071 nan 8.360 nan 0.000 0.470 24 K N -0.851 119.643 120.400 0.157 0.000 2.354 24 K HA 0.131 4.420 4.320 -0.052 0.000 0.194 24 K C 0.752 177.258 176.600 -0.157 0.000 1.045 24 K CA 0.730 57.062 56.287 0.075 0.000 1.026 24 K CB 1.495 34.182 32.500 0.311 0.000 0.866 24 K HN 0.195 nan 8.250 nan 0.000 0.530 25 G N 2.156 110.905 108.800 -0.085 0.000 2.325 25 G HA2 -0.212 3.717 3.960 -0.052 0.000 0.248 25 G HA3 -0.212 3.717 3.960 -0.052 0.000 0.248 25 G C -0.439 174.260 174.900 -0.335 0.000 1.108 25 G CA -0.460 44.519 45.100 -0.201 0.000 0.881 25 G HN 0.090 nan 8.290 nan 0.000 0.494 26 F N -0.887 119.034 119.950 -0.050 0.000 2.440 26 F HA 0.641 5.128 4.527 -0.067 0.000 0.328 26 F C 0.894 176.681 175.800 -0.021 0.000 1.070 26 F CA -1.040 56.940 58.000 -0.034 0.000 1.011 26 F CB 1.863 40.843 39.000 -0.034 0.000 1.226 26 F HN 0.014 nan 8.300 nan 0.000 0.491 27 V N 1.584 121.607 119.914 0.182 0.000 2.432 27 V HA 0.074 4.163 4.120 -0.052 0.000 0.271 27 V C -0.372 175.716 176.094 -0.012 0.000 1.046 27 V CA -0.525 61.808 62.300 0.054 0.000 0.945 27 V CB 0.501 32.294 31.823 -0.050 0.000 0.992 27 V HN 0.647 nan 8.190 nan 0.000 0.471 28 H N 5.945 124.965 119.070 -0.082 0.000 2.742 28 H HA 0.478 5.021 4.556 -0.023 0.000 0.302 28 H C -0.499 174.741 175.328 -0.146 0.000 1.069 28 H CA -0.186 55.779 56.048 -0.138 0.000 1.446 28 H CB 0.471 30.166 29.762 -0.111 0.000 1.462 28 H HN 0.563 nan 8.280 nan 0.000 0.499 29 I N 5.162 125.386 120.570 -0.576 0.000 2.389 29 I HA 0.160 4.299 4.170 -0.052 0.000 0.288 29 I C -0.462 175.470 176.117 -0.308 0.000 0.999 29 I CA -0.697 60.388 61.300 -0.357 0.000 1.129 29 I CB 1.531 39.306 38.000 -0.375 0.000 1.288 29 I HN 0.642 nan 8.210 nan 0.000 0.444 30 S N 2.315 117.941 115.700 -0.124 0.000 2.456 30 S HA 0.218 4.657 4.470 -0.052 0.000 0.316 30 S C 0.966 175.551 174.600 -0.025 0.000 1.089 30 S CA -0.422 57.761 58.200 -0.027 0.000 1.101 30 S CB 1.464 64.700 63.200 0.059 0.000 0.995 30 S HN 0.776 nan 8.310 nan 0.000 0.468 31 T N 1.373 115.899 114.554 -0.047 0.000 2.803 31 T HA -0.047 4.272 4.350 -0.052 0.000 0.269 31 T C 2.024 176.688 174.700 -0.060 0.000 1.052 31 T CA 1.391 63.417 62.100 -0.123 0.000 1.136 31 T CB -1.202 67.485 68.868 -0.301 0.000 0.864 31 T HN 0.842 nan 8.240 nan 0.000 0.467 32 G N 1.644 110.437 108.800 -0.012 0.000 2.469 32 G HA2 -0.279 3.650 3.960 -0.052 0.000 0.219 32 G HA3 -0.279 3.650 3.960 -0.052 0.000 0.219 32 G C 1.403 176.303 174.900 -0.000 0.000 1.150 32 G CA 1.120 46.222 45.100 0.005 0.000 0.763 32 G HN 0.453 nan 8.290 nan 0.000 0.561 33 D N 0.387 120.788 120.400 0.002 0.000 2.097 33 D HA -0.039 4.570 4.640 -0.052 0.000 0.197 33 D C 2.601 178.896 176.300 -0.007 0.000 0.984 33 D CA 0.521 54.522 54.000 0.003 0.000 0.826 33 D CB -0.153 40.654 40.800 0.011 0.000 0.973 33 D HN 0.373 nan 8.370 nan 0.000 0.460 34 I N 0.364 120.922 120.570 -0.020 0.000 2.315 34 I HA -0.205 3.934 4.170 -0.052 0.000 0.248 34 I C 2.343 178.448 176.117 -0.020 0.000 1.117 34 I CA 0.339 61.626 61.300 -0.022 0.000 1.404 34 I CB -0.007 37.974 38.000 -0.033 0.000 1.071 34 I HN -0.010 nan 8.210 nan 0.000 0.419 35 L N 0.993 122.200 121.223 -0.026 0.000 2.005 35 L HA -0.183 4.126 4.340 -0.052 0.000 0.207 35 L C 2.690 179.557 176.870 -0.004 0.000 1.072 35 L CA 1.721 56.550 54.840 -0.019 0.000 0.744 35 L CB -0.547 41.498 42.059 -0.022 0.000 0.895 35 L HN 0.065 nan 8.230 nan 0.000 0.433 36 R N -0.445 120.054 120.500 -0.002 0.000 2.103 36 R HA -0.202 4.107 4.340 -0.052 0.000 0.242 36 R C 2.136 178.438 176.300 0.003 0.000 1.142 36 R CA 2.047 58.149 56.100 0.004 0.000 0.960 36 R CB -0.324 29.980 30.300 0.005 0.000 0.858 36 R HN 0.541 nan 8.270 nan 0.000 0.439 37 E N -0.039 120.161 120.200 0.001 0.000 2.051 37 E HA -0.195 4.124 4.350 -0.052 0.000 0.192 37 E C 2.010 178.612 176.600 0.002 0.000 0.991 37 E CA 1.248 57.649 56.400 0.001 0.000 0.799 37 E CB -0.192 29.507 29.700 -0.002 0.000 0.748 37 E HN 0.511 nan 8.360 nan 0.000 0.449 38 A N 1.320 124.142 122.820 0.002 0.000 1.902 38 A HA -0.129 4.160 4.320 -0.052 0.000 0.217 38 A C 2.583 180.172 177.584 0.008 0.000 1.181 38 A CA 1.274 53.313 52.037 0.004 0.000 0.623 38 A CB -0.684 18.318 19.000 0.003 0.000 0.818 38 A HN 0.111 nan 8.150 nan 0.000 0.443 39 V N -0.397 119.523 119.914 0.010 0.000 2.407 39 V HA -0.265 3.824 4.120 -0.052 0.000 0.248 39 V C 2.695 178.796 176.094 0.012 0.000 1.055 39 V CA 2.299 64.608 62.300 0.014 0.000 1.049 39 V CB -0.733 31.100 31.823 0.017 0.000 0.662 39 V HN 0.656 nan 8.190 nan 0.000 0.455 40 Q N 0.217 120.022 119.800 0.009 0.000 2.119 40 Q HA -0.143 4.166 4.340 -0.052 0.000 0.201 40 Q C 2.267 178.271 176.000 0.006 0.000 0.972 40 Q CA 1.646 57.453 55.803 0.007 0.000 0.847 40 Q CB -0.245 28.497 28.738 0.005 0.000 0.903 40 Q HN 0.527 nan 8.270 nan 0.000 0.433 41 K N -1.458 118.946 120.400 0.006 0.000 2.217 41 K HA -0.006 4.283 4.320 -0.052 0.000 0.202 41 K C 0.420 177.024 176.600 0.007 0.000 1.051 41 K CA 0.798 57.088 56.287 0.005 0.000 0.952 41 K CB 0.002 32.505 32.500 0.005 0.000 0.736 41 K HN 0.412 nan 8.250 nan 0.000 0.453 42 G N 2.299 111.104 108.800 0.009 0.000 2.182 42 G HA2 -0.279 3.651 3.960 -0.052 0.000 0.248 42 G HA3 -0.279 3.651 3.960 -0.052 0.000 0.248 42 G C 0.174 175.080 174.900 0.011 0.000 1.042 42 G CA 0.528 45.634 45.100 0.010 0.000 0.775 42 G HN 0.504 nan 8.290 nan 0.000 0.501 43 T N -2.221 112.339 114.554 0.011 0.000 2.795 43 T HA 0.430 4.749 4.350 -0.052 0.000 0.314 43 T C -0.318 174.390 174.700 0.014 0.000 1.069 43 T CA -0.214 61.892 62.100 0.011 0.000 1.071 43 T CB 1.228 70.102 68.868 0.010 0.000 0.988 43 T HN -0.014 nan 8.240 nan 0.000 0.543 44 P HA -0.067 nan 4.420 nan 0.000 0.215 44 P C 1.685 178.999 177.300 0.023 0.000 1.157 44 P CA 1.166 64.276 63.100 0.018 0.000 0.874 44 P CB -0.121 31.589 31.700 0.015 0.000 0.790 45 L N -1.639 119.596 121.223 0.020 0.000 2.109 45 L HA -0.003 4.306 4.340 -0.052 0.000 0.207 45 L C 2.707 179.592 176.870 0.025 0.000 1.086 45 L CA 1.493 56.346 54.840 0.021 0.000 0.760 45 L CB -1.729 40.337 42.059 0.011 0.000 0.910 45 L HN 0.059 nan 8.230 nan 0.000 0.437 46 G N 0.723 109.535 108.800 0.020 0.000 2.476 46 G HA2 -0.267 3.662 3.960 -0.052 0.000 0.218 46 G HA3 -0.267 3.662 3.960 -0.052 0.000 0.218 46 G C 1.685 176.604 174.900 0.031 0.000 1.164 46 G CA 0.702 45.815 45.100 0.021 0.000 0.768 46 G HN 0.290 nan 8.290 nan 0.000 0.560 47 K N 0.497 120.916 120.400 0.030 0.000 2.057 47 K HA -0.059 4.230 4.320 -0.052 0.000 0.207 47 K C 2.550 179.181 176.600 0.053 0.000 1.049 47 K CA 1.206 57.513 56.287 0.033 0.000 0.931 47 K CB -0.222 32.293 32.500 0.025 0.000 0.714 47 K HN 0.255 nan 8.250 nan 0.000 0.440 48 K N 0.733 121.173 120.400 0.068 0.000 2.057 48 K HA -0.091 4.198 4.320 -0.052 0.000 0.207 48 K C 2.278 178.995 176.600 0.194 0.000 1.049 48 K CA 1.209 57.568 56.287 0.120 0.000 0.931 48 K CB -0.173 32.395 32.500 0.113 0.000 0.714 48 K HN 0.127 nan 8.250 nan 0.000 0.440 49 A N 1.794 124.687 122.820 0.123 0.000 1.902 49 A HA -0.213 4.076 4.320 -0.052 0.000 0.217 49 A C 2.045 179.716 177.584 0.144 0.000 1.181 49 A CA 1.529 53.637 52.037 0.118 0.000 0.623 49 A CB -0.354 18.674 19.000 0.046 0.000 0.818 49 A HN 0.188 nan 8.150 nan 0.000 0.443 50 K N -0.115 120.342 120.400 0.095 0.000 2.032 50 K HA -0.211 4.078 4.320 -0.052 0.000 0.209 50 K C 1.905 178.543 176.600 0.064 0.000 1.048 50 K CA 1.786 58.114 56.287 0.068 0.000 0.927 50 K CB -0.212 32.312 32.500 0.040 0.000 0.712 50 K HN 0.670 nan 8.250 nan 0.000 0.441 51 E N -0.611 119.619 120.200 0.050 0.000 2.130 51 E HA -0.233 4.086 4.350 -0.052 0.000 0.196 51 E C 1.962 178.518 176.600 -0.072 0.000 0.998 51 E CA 1.608 57.989 56.400 -0.031 0.000 0.806 51 E CB -0.255 29.390 29.700 -0.091 0.000 0.738 51 E HN 0.394 nan 8.360 nan 0.000 0.459 52 Y N 0.488 120.791 120.300 0.005 0.000 2.145 52 Y HA -0.179 4.340 4.550 -0.051 0.000 0.286 52 Y C 2.404 178.308 175.900 0.007 0.000 1.145 52 Y CA 1.356 59.460 58.100 0.006 0.000 1.148 52 Y CB -0.156 38.308 38.460 0.007 0.000 0.981 52 Y HN 0.005 nan 8.280 nan 0.000 0.507 53 M N -0.592 119.101 119.600 0.156 0.000 2.159 53 M HA -0.224 4.225 4.480 -0.052 0.000 0.263 53 M C 1.925 178.255 176.300 0.050 0.000 1.063 53 M CA 1.648 57.002 55.300 0.091 0.000 1.110 53 M CB -0.384 32.257 32.600 0.069 0.000 1.374 53 M HN 0.263 nan 8.290 nan 0.000 0.411 54 E N 0.239 120.457 120.200 0.030 0.000 2.110 54 E HA -0.168 4.151 4.350 -0.052 0.000 0.193 54 E C 2.057 178.656 176.600 -0.003 0.000 0.988 54 E CA 0.960 57.365 56.400 0.008 0.000 0.804 54 E CB -0.024 29.673 29.700 -0.006 0.000 0.745 54 E HN 0.464 nan 8.360 nan 0.000 0.458 55 R N -0.870 119.621 120.500 -0.016 0.000 2.189 55 R HA -0.011 4.299 4.340 -0.052 0.000 0.218 55 R C 1.194 177.496 176.300 0.003 0.000 1.074 55 R CA 0.697 56.782 56.100 -0.025 0.000 0.991 55 R CB 0.307 30.567 30.300 -0.066 0.000 0.883 55 R HN 0.266 nan 8.270 nan 0.000 0.457 56 G N 1.239 110.055 108.800 0.026 0.000 2.131 56 G HA2 -0.213 3.716 3.960 -0.052 0.000 0.201 56 G HA3 -0.213 3.716 3.960 -0.052 0.000 0.201 56 G C -0.360 174.573 174.900 0.056 0.000 1.000 56 G CA -0.345 44.777 45.100 0.035 0.000 0.680 56 G HN 0.329 nan 8.290 nan 0.000 0.514 57 E N -0.302 119.953 120.200 0.091 0.000 2.227 57 E HA 0.623 4.942 4.350 -0.052 0.000 0.268 57 E C 0.675 177.355 176.600 0.133 0.000 0.990 57 E CA -0.972 55.510 56.400 0.138 0.000 0.856 57 E CB 1.448 31.305 29.700 0.262 0.000 1.159 57 E HN 0.231 nan 8.360 nan 0.000 0.401 58 L N 1.501 122.780 121.223 0.093 0.000 2.439 58 L HA 0.109 4.418 4.340 -0.052 0.000 0.269 58 L C 0.047 176.921 176.870 0.006 0.000 1.179 58 L CA -0.582 54.287 54.840 0.049 0.000 0.828 58 L CB 0.359 42.430 42.059 0.020 0.000 1.106 58 L HN 0.278 nan 8.230 nan 0.000 0.467 59 V N 3.535 123.436 119.914 -0.023 0.000 2.540 59 V HA 0.027 4.116 4.120 -0.052 0.000 0.297 59 V C -1.774 174.198 176.094 -0.204 0.000 1.024 59 V CA -1.015 61.207 62.300 -0.129 0.000 1.105 59 V CB 0.090 31.880 31.823 -0.055 0.000 0.938 59 V HN 0.662 nan 8.190 nan 0.000 0.482 60 P HA 0.112 nan 4.420 nan 0.000 0.269 60 P C 0.468 177.682 177.300 -0.143 0.000 1.215 60 P CA -0.232 62.701 63.100 -0.279 0.000 0.780 60 P CB 0.592 32.058 31.700 -0.390 0.000 0.898 61 D N 0.902 121.254 120.400 -0.080 0.000 2.104 61 D HA -0.180 4.429 4.640 -0.052 0.000 0.194 61 D C 1.373 177.662 176.300 -0.020 0.000 0.994 61 D CA 1.467 55.456 54.000 -0.019 0.000 0.830 61 D CB -0.532 40.259 40.800 -0.014 0.000 0.959 61 D HN 0.586 nan 8.370 nan 0.000 0.452 62 D N 0.301 120.674 120.400 -0.045 0.000 2.265 62 D HA -0.164 4.445 4.640 -0.052 0.000 0.208 62 D C 2.058 178.334 176.300 -0.040 0.000 0.977 62 D CA 0.420 54.398 54.000 -0.036 0.000 0.871 62 D CB -0.190 40.587 40.800 -0.038 0.000 0.925 62 D HN 0.145 nan 8.370 nan 0.000 0.485 63 L N 1.079 122.262 121.223 -0.067 0.000 2.023 63 L HA -0.017 4.292 4.340 -0.052 0.000 0.205 63 L C 2.651 179.491 176.870 -0.050 0.000 1.073 63 L CA 1.032 55.835 54.840 -0.062 0.000 0.745 63 L CB -0.615 41.386 42.059 -0.097 0.000 0.900 63 L HN 0.028 nan 8.230 nan 0.000 0.435 64 I N -0.999 119.538 120.570 -0.055 0.000 2.208 64 I HA -0.332 3.807 4.170 -0.052 0.000 0.245 64 I C 2.277 178.347 176.117 -0.078 0.000 1.097 64 I CA 0.927 62.178 61.300 -0.082 0.000 1.363 64 I CB -0.410 37.533 38.000 -0.095 0.000 1.051 64 I HN 0.186 nan 8.210 nan 0.000 0.413 65 I N 1.243 121.802 120.570 -0.017 0.000 2.179 65 I HA -0.261 3.878 4.170 -0.052 0.000 0.242 65 I C 2.866 178.977 176.117 -0.009 0.000 1.088 65 I CA 1.799 63.102 61.300 0.005 0.000 1.357 65 I CB -1.479 36.536 38.000 0.025 0.000 1.051 65 I HN 0.204 nan 8.210 nan 0.000 0.409 66 A N 0.616 123.427 122.820 -0.014 0.000 1.972 66 A HA -0.131 4.159 4.320 -0.052 0.000 0.219 66 A C 2.413 179.995 177.584 -0.003 0.000 1.169 66 A CA 1.102 53.133 52.037 -0.009 0.000 0.635 66 A CB -0.674 18.320 19.000 -0.010 0.000 0.810 66 A HN 0.391 nan 8.150 nan 0.000 0.446 67 L N -0.712 120.502 121.223 -0.014 0.000 2.056 67 L HA -0.143 4.166 4.340 -0.052 0.000 0.207 67 L C 2.441 179.317 176.870 0.010 0.000 1.078 67 L CA 1.143 55.977 54.840 -0.010 0.000 0.749 67 L CB -0.430 41.610 42.059 -0.031 0.000 0.901 67 L HN 0.374 nan 8.230 nan 0.000 0.433 68 I N -0.220 120.357 120.570 0.011 0.000 2.179 68 I HA -0.319 3.820 4.170 -0.052 0.000 0.242 68 I C 2.615 178.817 176.117 0.141 0.000 1.088 68 I CA 1.523 62.876 61.300 0.089 0.000 1.357 68 I CB -0.331 37.740 38.000 0.119 0.000 1.051 68 I HN 0.343 nan 8.210 nan 0.000 0.409 69 E N 1.040 121.279 120.200 0.066 0.000 2.153 69 E HA -0.305 4.014 4.350 -0.052 0.000 0.194 69 E C 1.983 178.631 176.600 0.080 0.000 0.988 69 E CA 1.437 57.858 56.400 0.034 0.000 0.811 69 E CB 0.080 29.767 29.700 -0.022 0.000 0.746 69 E HN 0.447 nan 8.360 nan 0.000 0.466 70 E N 0.001 120.238 120.200 0.063 0.000 2.017 70 E HA -0.170 4.150 4.350 -0.052 0.000 0.193 70 E C 1.822 178.466 176.600 0.072 0.000 0.997 70 E CA 2.041 58.474 56.400 0.054 0.000 0.804 70 E CB 0.091 29.810 29.700 0.031 0.000 0.757 70 E HN 0.268 nan 8.360 nan 0.000 0.448 71 V N -0.600 119.359 119.914 0.076 0.000 3.499 71 V HA 0.239 4.328 4.120 -0.052 0.000 0.308 71 V C 0.412 176.538 176.094 0.053 0.000 1.319 71 V CA -0.375 61.954 62.300 0.047 0.000 1.194 71 V CB -1.149 30.682 31.823 0.014 0.000 1.072 71 V HN 0.114 nan 8.190 nan 0.000 0.426 72 F N 4.731 124.660 119.950 -0.036 0.000 2.543 72 F HA 0.514 5.015 4.527 -0.044 0.000 0.375 72 F C -1.352 174.388 175.800 -0.100 0.000 1.075 72 F CA -2.675 55.295 58.000 -0.050 0.000 1.225 72 F CB 0.535 39.533 39.000 -0.004 0.000 1.099 72 F HN 0.136 nan 8.300 nan 0.000 0.561 73 P HA 0.043 nan 4.420 nan 0.000 0.271 73 P C -0.042 176.948 177.300 -0.517 0.000 1.216 73 P CA -0.213 62.503 63.100 -0.640 0.000 0.771 73 P CB 1.017 32.133 31.700 -0.973 0.000 0.864 74 K N 1.368 121.593 120.400 -0.291 0.000 2.103 74 K HA -0.171 4.119 4.320 -0.052 0.000 0.207 74 K C 1.933 178.480 176.600 -0.088 0.000 1.048 74 K CA 1.536 57.760 56.287 -0.104 0.000 0.930 74 K CB -0.350 32.130 32.500 -0.035 0.000 0.716 74 K HN 0.714 nan 8.250 nan 0.000 0.444 75 H N -1.080 117.961 119.070 -0.048 0.000 2.546 75 H HA 0.027 4.551 4.556 -0.054 0.000 0.277 75 H C 1.232 176.545 175.328 -0.025 0.000 1.004 75 H CA 0.831 56.853 56.048 -0.043 0.000 1.231 75 H CB -0.056 29.659 29.762 -0.078 0.000 1.382 75 H HN 0.344 nan 8.280 nan 0.000 0.580 76 G N 1.458 110.205 108.800 -0.089 0.000 2.155 76 G HA2 -0.296 3.633 3.960 -0.052 0.000 0.257 76 G HA3 -0.296 3.633 3.960 -0.052 0.000 0.257 76 G C -0.288 174.692 174.900 0.135 0.000 0.983 76 G CA 0.212 45.349 45.100 0.063 0.000 0.676 76 G HN 0.540 nan 8.290 nan 0.000 0.528 77 N N 0.405 119.266 118.700 0.269 0.000 2.469 77 N HA 0.450 5.159 4.740 -0.052 0.000 0.239 77 N C 0.111 175.767 175.510 0.243 0.000 1.053 77 N CA 0.683 53.869 53.050 0.226 0.000 0.937 77 N CB 1.940 40.366 38.487 -0.102 0.000 1.163 77 N HN 0.865 nan 8.380 nan 0.000 0.509 78 V N 0.488 120.536 119.914 0.223 0.000 2.962 78 V HA 0.662 4.751 4.120 -0.052 0.000 0.313 78 V C -0.701 175.344 176.094 -0.081 0.000 1.099 78 V CA -0.944 61.347 62.300 -0.015 0.000 0.971 78 V CB 2.128 33.713 31.823 -0.397 0.000 1.028 78 V HN 0.325 nan 8.190 nan 0.000 0.430 79 I N 4.052 124.450 120.570 -0.286 0.000 2.355 79 I HA 0.447 4.586 4.170 -0.052 0.000 0.288 79 I C -0.814 175.013 176.117 -0.482 0.000 0.999 79 I CA -0.214 60.841 61.300 -0.408 0.000 1.163 79 I CB 1.425 39.063 38.000 -0.602 0.000 1.316 79 I HN 0.570 nan 8.210 nan 0.000 0.454 80 F N 4.576 124.467 119.950 -0.098 0.000 2.472 80 F HA 0.148 4.649 4.527 -0.043 0.000 0.364 80 F C 0.676 176.437 175.800 -0.066 0.000 1.090 80 F CA -0.108 57.875 58.000 -0.029 0.000 1.188 80 F CB 0.403 39.499 39.000 0.160 0.000 1.105 80 F HN 0.394 nan 8.300 nan 0.000 0.536 81 D N 2.969 123.369 120.400 0.000 0.000 2.473 81 D HA 0.321 4.930 4.640 -0.052 0.000 0.226 81 D C 0.781 177.172 176.300 0.151 0.000 1.089 81 D CA -0.005 53.997 54.000 0.003 0.000 0.883 81 D CB 0.796 41.486 40.800 -0.183 0.000 1.029 81 D HN 0.790 nan 8.370 nan 0.000 0.517 82 G N 3.306 112.240 108.800 0.223 0.000 2.143 82 G HA2 -0.254 3.675 3.960 -0.052 0.000 0.248 82 G HA3 -0.254 3.675 3.960 -0.052 0.000 0.248 82 G C -0.069 175.006 174.900 0.291 0.000 0.991 82 G CA 0.298 45.536 45.100 0.230 0.000 0.689 82 G HN 0.489 nan 8.290 nan 0.000 0.522 83 F N 0.600 120.635 119.950 0.143 0.000 2.578 83 F HA 0.683 5.178 4.527 -0.053 0.000 0.311 83 F C -2.469 173.357 175.800 0.042 0.000 1.094 83 F CA -2.410 55.642 58.000 0.087 0.000 0.923 83 F CB 2.029 41.084 39.000 0.091 0.000 1.230 83 F HN -0.063 nan 8.300 nan 0.000 0.450 84 P HA 0.336 nan 4.420 nan 0.000 0.272 84 P C -0.296 176.684 177.300 -0.534 0.000 1.240 84 P CA -0.036 62.275 63.100 -1.316 0.000 0.791 84 P CB 0.896 32.096 31.700 -0.832 0.000 0.978 85 R N -0.771 119.464 120.500 -0.441 0.000 2.279 85 R HA 0.149 4.458 4.340 -0.052 0.000 0.195 85 R C 0.570 176.754 176.300 -0.193 0.000 0.905 85 R CA 0.637 56.638 56.100 -0.164 0.000 1.044 85 R CB 0.295 30.581 30.300 -0.023 0.000 1.056 85 R HN 0.642 nan 8.270 nan 0.000 0.535 86 T N -3.888 110.507 114.554 -0.266 0.000 2.907 86 T HA 0.240 4.559 4.350 -0.052 0.000 0.290 86 T C 1.196 175.685 174.700 -0.352 0.000 1.066 86 T CA -0.882 61.069 62.100 -0.249 0.000 1.012 86 T CB 1.884 70.641 68.868 -0.184 0.000 1.184 86 T HN -0.238 nan 8.240 nan 0.000 0.522 87 V N 1.466 121.171 119.914 -0.348 0.000 2.332 87 V HA -0.152 3.937 4.120 -0.052 0.000 0.248 87 V C 2.766 178.581 176.094 -0.467 0.000 1.055 87 V CA 1.531 63.536 62.300 -0.492 0.000 1.038 87 V CB -0.843 30.767 31.823 -0.355 0.000 0.651 87 V HN 0.824 nan 8.190 nan 0.000 0.450 88 K N 0.164 120.385 120.400 -0.298 0.000 2.032 88 K HA -0.226 4.063 4.320 -0.052 0.000 0.209 88 K C 2.214 178.672 176.600 -0.238 0.000 1.048 88 K CA 1.722 57.874 56.287 -0.224 0.000 0.927 88 K CB -0.445 31.968 32.500 -0.146 0.000 0.712 88 K HN 0.582 nan 8.250 nan 0.000 0.441 89 Q N 0.222 119.859 119.800 -0.270 0.000 2.050 89 Q HA -0.103 4.206 4.340 -0.052 0.000 0.202 89 Q C 2.237 178.019 176.000 -0.363 0.000 0.980 89 Q CA 1.542 57.171 55.803 -0.291 0.000 0.840 89 Q CB -0.319 28.155 28.738 -0.440 0.000 0.898 89 Q HN 0.361 nan 8.270 nan 0.000 0.424 90 A N 1.483 124.009 122.820 -0.490 0.000 1.884 90 A HA -0.323 3.966 4.320 -0.052 0.000 0.219 90 A C 1.882 179.247 177.584 -0.366 0.000 1.197 90 A CA 2.048 53.782 52.037 -0.505 0.000 0.637 90 A CB -0.666 17.780 19.000 -0.922 0.000 0.827 90 A HN 0.407 nan 8.150 nan 0.000 0.450 91 E N -0.575 119.379 120.200 -0.410 0.000 2.058 91 E HA -0.121 4.199 4.350 -0.052 0.000 0.194 91 E C 2.350 178.900 176.600 -0.083 0.000 0.997 91 E CA 1.091 57.391 56.400 -0.167 0.000 0.801 91 E CB -0.317 29.297 29.700 -0.144 0.000 0.746 91 E HN 0.640 nan 8.360 nan 0.000 0.450 92 A N 1.060 123.819 122.820 -0.102 0.000 1.930 92 A HA -0.145 4.145 4.320 -0.052 0.000 0.217 92 A C 2.156 179.719 177.584 -0.034 0.000 1.175 92 A CA 0.910 52.916 52.037 -0.052 0.000 0.627 92 A CB -0.502 18.473 19.000 -0.041 0.000 0.815 92 A HN 0.212 nan 8.150 nan 0.000 0.443 93 L N 0.293 121.487 121.223 -0.048 0.000 1.989 93 L HA -0.197 4.112 4.340 -0.052 0.000 0.211 93 L C 1.760 178.615 176.870 -0.024 0.000 1.071 93 L CA 2.618 57.434 54.840 -0.040 0.000 0.749 93 L CB -0.741 41.257 42.059 -0.101 0.000 0.890 93 L HN 0.343 nan 8.230 nan 0.000 0.431 94 D N -0.369 120.037 120.400 0.009 0.000 2.133 94 D HA -0.278 4.331 4.640 -0.052 0.000 0.192 94 D C 2.072 178.385 176.300 0.022 0.000 1.001 94 D CA 1.729 55.761 54.000 0.053 0.000 0.844 94 D CB -0.073 40.799 40.800 0.120 0.000 0.944 94 D HN 0.605 nan 8.370 nan 0.000 0.447 95 E N -0.026 120.178 120.200 0.007 0.000 2.051 95 E HA -0.202 4.117 4.350 -0.052 0.000 0.192 95 E C 2.155 178.742 176.600 -0.021 0.000 0.991 95 E CA 1.271 57.669 56.400 -0.004 0.000 0.799 95 E CB -0.041 29.654 29.700 -0.008 0.000 0.748 95 E HN 0.254 nan 8.360 nan 0.000 0.449 96 M N -0.055 119.524 119.600 -0.035 0.000 2.296 96 M HA -0.049 4.400 4.480 -0.052 0.000 0.265 96 M C 1.718 177.960 176.300 -0.098 0.000 1.064 96 M CA 1.455 56.718 55.300 -0.062 0.000 1.109 96 M CB -0.245 32.314 32.600 -0.068 0.000 1.396 96 M HN 0.076 nan 8.290 nan 0.000 0.430 97 L N 0.650 121.822 121.223 -0.084 0.000 2.027 97 L HA -0.147 4.162 4.340 -0.052 0.000 0.206 97 L C 2.785 179.628 176.870 -0.044 0.000 1.074 97 L CA 2.019 56.804 54.840 -0.093 0.000 0.745 97 L CB -0.911 41.134 42.059 -0.024 0.000 0.898 97 L HN 0.592 nan 8.230 nan 0.000 0.433 98 E N 0.469 120.661 120.200 -0.014 0.000 2.265 98 E HA -0.257 4.062 4.350 -0.052 0.000 0.196 98 E C 1.880 178.475 176.600 -0.009 0.000 0.996 98 E CA 1.080 57.480 56.400 -0.000 0.000 0.832 98 E CB -0.163 29.542 29.700 0.009 0.000 0.756 98 E HN 0.342 nan 8.360 nan 0.000 0.491 99 K N 0.514 120.900 120.400 -0.023 0.000 2.360 99 K HA -0.070 4.219 4.320 -0.052 0.000 0.201 99 K C 1.175 177.761 176.600 -0.023 0.000 1.046 99 K CA 1.213 57.486 56.287 -0.024 0.000 0.945 99 K CB 0.110 32.590 32.500 -0.033 0.000 0.750 99 K HN 0.136 nan 8.250 nan 0.000 0.464 100 K N -0.661 119.721 120.400 -0.030 0.000 2.414 100 K HA 0.125 4.414 4.320 -0.052 0.000 0.204 100 K C 0.253 176.862 176.600 0.016 0.000 1.026 100 K CA 0.283 56.563 56.287 -0.012 0.000 1.108 100 K CB 1.305 33.783 32.500 -0.037 0.000 0.855 100 K HN 0.160 nan 8.250 nan 0.000 0.517 101 G N 2.320 111.128 108.800 0.013 0.000 2.338 101 G HA2 -0.263 3.666 3.960 -0.052 0.000 0.296 101 G HA3 -0.263 3.666 3.960 -0.052 0.000 0.296 101 G C -0.241 174.684 174.900 0.042 0.000 1.040 101 G CA 0.360 45.475 45.100 0.025 0.000 1.004 101 G HN 0.196 nan 8.290 nan 0.000 0.509 102 L N -1.339 119.910 121.223 0.044 0.000 2.341 102 L HA 0.861 5.170 4.340 -0.052 0.000 0.254 102 L C 0.212 177.124 176.870 0.069 0.000 1.040 102 L CA -1.249 53.636 54.840 0.074 0.000 0.837 102 L CB 2.452 44.579 42.059 0.113 0.000 1.425 102 L HN 0.443 nan 8.230 nan 0.000 0.414 103 K N -0.658 119.798 120.400 0.093 0.000 2.522 103 K HA 0.635 4.924 4.320 -0.052 0.000 0.275 103 K C -1.525 175.142 176.600 0.112 0.000 1.006 103 K CA -0.908 55.429 56.287 0.084 0.000 0.890 103 K CB 1.996 34.527 32.500 0.052 0.000 1.475 103 K HN 0.170 nan 8.250 nan 0.000 0.441 104 V N 2.558 122.532 119.914 0.100 0.000 2.470 104 V HA -0.013 4.076 4.120 -0.052 0.000 0.276 104 V C 0.425 176.519 176.094 -0.001 0.000 1.040 104 V CA 0.101 62.452 62.300 0.086 0.000 1.008 104 V CB 0.830 32.685 31.823 0.053 0.000 0.990 104 V HN 0.814 nan 8.190 nan 0.000 0.477 105 D N 2.094 122.485 120.400 -0.015 0.000 2.201 105 D HA 0.057 4.666 4.640 -0.052 0.000 0.209 105 D C 0.381 176.362 176.300 -0.532 0.000 0.961 105 D CA 1.142 55.007 54.000 -0.225 0.000 0.861 105 D CB 0.383 41.117 40.800 -0.110 0.000 0.997 105 D HN 0.629 nan 8.370 nan 0.000 0.486 106 H N -0.581 118.502 119.070 0.021 0.000 2.894 106 H HA 0.398 4.923 4.556 -0.051 0.000 0.367 106 H C -0.940 174.352 175.328 -0.059 0.000 1.144 106 H CA -0.548 55.486 56.048 -0.024 0.000 1.180 106 H CB 2.423 32.183 29.762 -0.003 0.000 1.758 106 H HN -0.258 nan 8.280 nan 0.000 0.541 107 V N 3.871 123.770 119.914 -0.024 0.000 2.409 107 V HA 0.177 4.266 4.120 -0.052 0.000 0.291 107 V C -0.487 175.582 176.094 -0.043 0.000 1.020 107 V CA -0.685 61.552 62.300 -0.105 0.000 0.848 107 V CB 1.529 33.114 31.823 -0.395 0.000 0.990 107 V HN 0.367 nan 8.190 nan 0.000 0.430 108 L N 5.961 127.161 121.223 -0.038 0.000 2.262 108 L HA 0.486 4.795 4.340 -0.052 0.000 0.288 108 L C -0.377 176.470 176.870 -0.038 0.000 1.035 108 L CA -0.133 54.596 54.840 -0.184 0.000 0.820 108 L CB 1.294 43.056 42.059 -0.495 0.000 1.204 108 L HN 0.537 nan 8.230 nan 0.000 0.424 109 L N 4.550 125.734 121.223 -0.065 0.000 2.261 109 L HA 0.464 4.773 4.340 -0.052 0.000 0.289 109 L C -0.796 176.057 176.870 -0.029 0.000 1.059 109 L CA 0.224 55.100 54.840 0.059 0.000 0.816 109 L CB 0.017 42.113 42.059 0.062 0.000 1.191 109 L HN 0.249 nan 8.230 nan 0.000 0.431 110 F N 4.313 124.246 119.950 -0.028 0.000 2.464 110 F HA 0.324 4.821 4.527 -0.049 0.000 0.353 110 F C 0.819 176.624 175.800 0.008 0.000 1.191 110 F CA -0.213 57.770 58.000 -0.028 0.000 1.147 110 F CB -0.014 38.971 39.000 -0.025 0.000 1.294 110 F HN 0.434 nan 8.300 nan 0.000 0.583 111 E N 2.140 122.385 120.200 0.075 0.000 2.249 111 E HA 0.501 4.820 4.350 -0.052 0.000 0.280 111 E C -0.788 175.849 176.600 0.063 0.000 1.016 111 E CA -0.416 56.026 56.400 0.071 0.000 0.830 111 E CB 2.593 32.312 29.700 0.032 0.000 1.081 111 E HN 0.345 nan 8.360 nan 0.000 0.395 112 V N 4.665 124.618 119.914 0.064 0.000 2.789 112 V HA 0.272 4.362 4.120 -0.052 0.000 0.300 112 V C -2.671 173.451 176.094 0.047 0.000 1.184 112 V CA -1.883 60.449 62.300 0.054 0.000 0.930 112 V CB 2.339 34.198 31.823 0.061 0.000 1.041 112 V HN 0.460 nan 8.190 nan 0.000 0.430 113 P HA 0.257 nan 4.420 nan 0.000 0.267 113 P C 0.248 177.573 177.300 0.041 0.000 1.205 113 P CA 0.059 63.183 63.100 0.040 0.000 0.765 113 P CB 0.603 32.324 31.700 0.035 0.000 0.828 114 D N 2.359 122.783 120.400 0.040 0.000 2.248 114 D HA -0.249 4.360 4.640 -0.052 0.000 0.189 114 D C 1.492 177.814 176.300 0.037 0.000 1.011 114 D CA 1.758 55.780 54.000 0.038 0.000 0.868 114 D CB -0.255 40.568 40.800 0.038 0.000 0.931 114 D HN 0.506 nan 8.370 nan 0.000 0.449 115 E N -0.038 120.184 120.200 0.037 0.000 2.086 115 E HA -0.154 4.165 4.350 -0.052 0.000 0.200 115 E C 2.314 178.944 176.600 0.050 0.000 1.012 115 E CA 0.705 57.128 56.400 0.039 0.000 0.812 115 E CB -0.520 29.201 29.700 0.036 0.000 0.743 115 E HN 0.213 nan 8.360 nan 0.000 0.453 116 V N 0.132 120.080 119.914 0.055 0.000 2.453 116 V HA -0.189 3.900 4.120 -0.052 0.000 0.247 116 V C 2.221 178.364 176.094 0.082 0.000 1.048 116 V CA 1.238 63.582 62.300 0.074 0.000 1.049 116 V CB -0.370 31.492 31.823 0.065 0.000 0.672 116 V HN 0.129 nan 8.190 nan 0.000 0.457 117 V N 0.018 119.967 119.914 0.059 0.000 2.295 117 V HA -0.255 3.834 4.120 -0.052 0.000 0.246 117 V C 2.211 178.338 176.094 0.055 0.000 1.049 117 V CA 2.150 64.481 62.300 0.051 0.000 1.024 117 V CB -0.508 31.327 31.823 0.019 0.000 0.648 117 V HN 0.428 nan 8.190 nan 0.000 0.447 118 I N 0.102 120.698 120.570 0.045 0.000 2.163 118 I HA -0.293 3.846 4.170 -0.052 0.000 0.243 118 I C 2.651 178.794 176.117 0.043 0.000 1.085 118 I CA 2.119 63.440 61.300 0.035 0.000 1.347 118 I CB -0.394 37.622 38.000 0.026 0.000 1.044 118 I HN 0.441 nan 8.210 nan 0.000 0.408 119 E N 1.239 121.478 120.200 0.064 0.000 2.085 119 E HA -0.254 4.066 4.350 -0.052 0.000 0.194 119 E C 2.363 179.051 176.600 0.146 0.000 0.994 119 E CA 1.259 57.706 56.400 0.079 0.000 0.801 119 E CB 0.081 29.842 29.700 0.103 0.000 0.743 119 E HN 0.414 nan 8.360 nan 0.000 0.453 120 R N -0.014 120.605 120.500 0.199 0.000 2.062 120 R HA -0.039 4.270 4.340 -0.052 0.000 0.231 120 R C 2.638 179.085 176.300 0.244 0.000 1.136 120 R CA 1.364 57.649 56.100 0.309 0.000 0.948 120 R CB -0.213 30.233 30.300 0.244 0.000 0.845 120 R HN 0.247 nan 8.270 nan 0.000 0.430 121 L N 0.370 121.664 121.223 0.118 0.000 2.044 121 L HA -0.106 4.203 4.340 -0.052 0.000 0.205 121 L C 2.636 179.500 176.870 -0.011 0.000 1.075 121 L CA 1.472 56.346 54.840 0.057 0.000 0.747 121 L CB -0.685 41.394 42.059 0.034 0.000 0.903 121 L HN 0.315 nan 8.230 nan 0.000 0.435 122 S N 0.083 115.765 115.700 -0.031 0.000 2.447 122 S HA -0.091 4.348 4.470 -0.052 0.000 0.233 122 S C 1.930 176.421 174.600 -0.182 0.000 1.006 122 S CA 0.892 59.046 58.200 -0.077 0.000 0.957 122 S CB -0.712 62.457 63.200 -0.051 0.000 0.773 122 S HN 0.423 nan 8.310 nan 0.000 0.507 123 G N 1.225 109.822 108.800 -0.338 0.000 2.679 123 G HA2 0.046 3.975 3.960 -0.052 0.000 0.212 123 G HA3 0.046 3.975 3.960 -0.052 0.000 0.212 123 G C 0.679 175.096 174.900 -0.805 0.000 1.137 123 G CA -0.473 44.140 45.100 -0.811 0.000 0.787 123 G HN 0.457 nan 8.290 nan 0.000 0.534 124 R N 0.686 120.949 120.500 -0.396 0.000 2.442 124 R HA 0.379 4.688 4.340 -0.052 0.000 0.291 124 R C -0.184 176.057 176.300 -0.097 0.000 1.069 124 R CA -0.122 55.873 56.100 -0.175 0.000 1.022 124 R CB 0.588 30.865 30.300 -0.038 0.000 0.976 124 R HN 0.014 nan 8.270 nan 0.000 0.443 125 R N 2.358 122.850 120.500 -0.013 0.000 2.740 125 R HA 0.485 4.794 4.340 -0.052 0.000 0.282 125 R C -0.649 175.714 176.300 0.106 0.000 0.969 125 R CA -1.183 54.937 56.100 0.034 0.000 0.918 125 R CB 1.544 31.863 30.300 0.032 0.000 1.175 125 R HN 0.407 nan 8.270 nan 0.000 0.464 126 I N 1.484 122.104 120.570 0.084 0.000 2.465 126 I HA 0.199 4.338 4.170 -0.052 0.000 0.291 126 I C 0.111 176.294 176.117 0.111 0.000 1.014 126 I CA -0.623 60.735 61.300 0.096 0.000 1.093 126 I CB 1.577 39.604 38.000 0.045 0.000 1.267 126 I HN 0.312 nan 8.210 nan 0.000 0.431 127 N N 8.284 127.080 118.700 0.160 0.000 2.416 127 N HA 0.174 4.883 4.740 -0.052 0.000 0.265 127 N C -1.873 173.678 175.510 0.068 0.000 1.195 127 N CA -1.652 51.473 53.050 0.124 0.000 0.943 127 N CB 1.116 39.713 38.487 0.183 0.000 1.115 127 N HN 0.294 nan 8.380 nan 0.000 0.481 128 P HA 0.040 nan 4.420 nan 0.000 0.249 128 P C 0.242 177.558 177.300 0.026 0.000 1.229 128 P CA 0.588 63.706 63.100 0.030 0.000 0.788 128 P CB 0.349 32.062 31.700 0.021 0.000 1.072 129 E N 0.053 120.272 120.200 0.033 0.000 2.465 129 E HA 0.055 4.374 4.350 -0.052 0.000 0.195 129 E C 0.705 177.322 176.600 0.028 0.000 1.028 129 E CA 0.445 56.861 56.400 0.027 0.000 0.899 129 E CB 0.281 29.997 29.700 0.026 0.000 1.032 129 E HN 0.207 nan 8.360 nan 0.000 0.468 130 T N -6.363 108.209 114.554 0.031 0.000 3.525 130 T HA 0.276 4.595 4.350 -0.052 0.000 0.286 130 T C 1.444 176.151 174.700 0.012 0.000 0.944 130 T CA 0.302 62.415 62.100 0.022 0.000 1.063 130 T CB 0.643 69.528 68.868 0.027 0.000 1.179 130 T HN 0.097 nan 8.240 nan 0.000 0.493 131 G N 1.414 110.225 108.800 0.017 0.000 2.179 131 G HA2 -0.188 3.741 3.960 -0.052 0.000 0.220 131 G HA3 -0.188 3.741 3.960 -0.052 0.000 0.220 131 G C -0.209 174.682 174.900 -0.014 0.000 0.990 131 G CA 0.133 45.237 45.100 0.006 0.000 0.646 131 G HN 0.790 nan 8.290 nan 0.000 0.517 132 E N 0.990 121.174 120.200 -0.027 0.000 2.351 132 E HA 0.363 4.682 4.350 -0.052 0.000 0.266 132 E C 0.492 176.978 176.600 -0.190 0.000 1.031 132 E CA -0.140 56.189 56.400 -0.118 0.000 0.911 132 E CB 0.721 30.340 29.700 -0.136 0.000 0.986 132 E HN 0.182 nan 8.360 nan 0.000 0.446 133 V N 5.706 125.481 119.914 -0.231 0.000 2.607 133 V HA 0.217 4.306 4.120 -0.052 0.000 0.289 133 V C -0.419 175.474 176.094 -0.334 0.000 1.053 133 V CA -0.038 62.164 62.300 -0.163 0.000 0.996 133 V CB 0.341 32.126 31.823 -0.064 0.000 0.995 133 V HN 0.577 nan 8.190 nan 0.000 0.476 134 Y N 1.382 121.707 120.300 0.041 0.000 2.698 134 Y HA 0.634 5.155 4.550 -0.048 0.000 0.332 134 Y C -0.062 175.893 175.900 0.092 0.000 1.119 134 Y CA -0.925 57.214 58.100 0.065 0.000 1.109 134 Y CB 1.776 40.259 38.460 0.038 0.000 1.308 134 Y HN 0.585 nan 8.280 nan 0.000 0.499 135 H N 0.725 119.916 119.070 0.202 0.000 3.017 135 H HA 0.238 4.763 4.556 -0.051 0.000 0.340 135 H C 0.466 175.794 175.328 0.001 0.000 1.014 135 H CA -0.378 55.699 56.048 0.048 0.000 1.341 135 H CB 2.143 31.917 29.762 0.021 0.000 1.739 135 H HN 0.621 nan 8.280 nan 0.000 0.506 136 V N 3.113 122.988 119.914 -0.066 0.000 2.370 136 V HA -0.237 3.852 4.120 -0.052 0.000 0.252 136 V C 2.069 178.212 176.094 0.081 0.000 1.068 136 V CA 2.365 64.653 62.300 -0.020 0.000 1.061 136 V CB -0.368 31.392 31.823 -0.104 0.000 0.656 136 V HN 0.577 nan 8.190 nan 0.000 0.455 137 K N -1.152 119.380 120.400 0.219 0.000 2.168 137 K HA 0.084 4.373 4.320 -0.052 0.000 0.201 137 K C 2.125 178.808 176.600 0.138 0.000 1.049 137 K CA 0.819 57.168 56.287 0.104 0.000 0.974 137 K CB -0.118 32.362 32.500 -0.033 0.000 0.792 137 K HN 0.612 nan 8.250 nan 0.000 0.463 138 Y N -0.692 119.638 120.300 0.050 0.000 2.397 138 Y HA 0.089 4.609 4.550 -0.050 0.000 0.292 138 Y C 0.708 176.620 175.900 0.019 0.000 1.115 138 Y CA -0.239 57.793 58.100 -0.114 0.000 1.208 138 Y CB 0.521 38.758 38.460 -0.372 0.000 1.046 138 Y HN 0.071 nan 8.280 nan 0.000 0.552 139 N N 0.122 118.981 118.700 0.266 0.000 2.751 139 N HA 0.229 4.938 4.740 -0.052 0.000 0.234 139 N C -3.380 172.295 175.510 0.276 0.000 1.403 139 N CA -2.043 51.153 53.050 0.243 0.000 0.747 139 N CB 0.894 39.523 38.487 0.236 0.000 1.326 139 N HN -0.210 nan 8.380 nan 0.000 0.532 140 P HA 0.296 nan 4.420 nan 0.000 0.275 140 P C -2.532 174.716 177.300 -0.085 0.000 1.228 140 P CA -0.836 62.296 63.100 0.053 0.000 0.786 140 P CB 0.237 31.948 31.700 0.020 0.000 0.927 141 P HA 0.291 nan 4.420 nan 0.000 0.276 141 P C -2.547 174.543 177.300 -0.350 0.000 1.252 141 P CA -1.859 60.751 63.100 -0.817 0.000 0.802 141 P CB -0.956 30.153 31.700 -0.984 0.000 1.035 142 P HA 0.162 nan 4.420 nan 0.000 0.265 142 P C -2.300 174.927 177.300 -0.122 0.000 1.193 142 P CA -0.704 62.317 63.100 -0.131 0.000 0.765 142 P CB -1.306 30.345 31.700 -0.082 0.000 0.823 143 P HA 0.112 nan 4.420 nan 0.000 0.261 143 P C 0.982 178.249 177.300 -0.056 0.000 1.203 143 P CA 1.041 64.103 63.100 -0.064 0.000 0.767 143 P CB 0.105 31.779 31.700 -0.042 0.000 0.785 144 G N 2.187 110.951 108.800 -0.058 0.000 2.796 144 G HA2 -0.204 3.725 3.960 -0.052 0.000 0.198 144 G HA3 -0.204 3.725 3.960 -0.052 0.000 0.198 144 G C -0.028 174.843 174.900 -0.048 0.000 1.062 144 G CA -0.228 44.845 45.100 -0.044 0.000 0.752 144 G HN 0.610 nan 8.290 nan 0.000 0.487 145 V N 3.241 123.112 119.914 -0.071 0.000 2.529 145 V HA 0.394 4.483 4.120 -0.052 0.000 0.292 145 V C 0.632 176.687 176.094 -0.066 0.000 1.028 145 V CA 0.127 62.388 62.300 -0.065 0.000 1.074 145 V CB 0.748 32.519 31.823 -0.085 0.000 0.958 145 V HN 0.335 nan 8.190 nan 0.000 0.481 146 K N 5.127 125.509 120.400 -0.030 0.000 2.379 146 K HA 0.428 4.717 4.320 -0.052 0.000 0.284 146 K C -0.649 175.945 176.600 -0.011 0.000 1.044 146 K CA -0.022 56.252 56.287 -0.021 0.000 0.974 146 K CB 1.297 33.793 32.500 -0.006 0.000 0.962 146 K HN 0.484 nan 8.250 nan 0.000 0.474 147 V N 4.494 124.396 119.914 -0.020 0.000 3.007 147 V HA 0.541 4.630 4.120 -0.052 0.000 0.311 147 V C -1.154 174.938 176.094 -0.003 0.000 1.120 147 V CA -0.863 61.436 62.300 -0.001 0.000 0.980 147 V CB 1.980 33.786 31.823 -0.028 0.000 1.033 147 V HN 0.668 nan 8.190 nan 0.000 0.429 148 I N 1.554 122.129 120.570 0.009 0.000 3.108 148 I HA 0.664 4.803 4.170 -0.052 0.000 0.312 148 I C -0.632 175.482 176.117 -0.005 0.000 1.095 148 I CA -0.734 60.565 61.300 -0.001 0.000 1.000 148 I CB 1.914 39.916 38.000 0.003 0.000 1.229 148 I HN 0.627 nan 8.210 nan 0.000 0.454 149 Q N 2.379 122.171 119.800 -0.014 0.000 2.368 149 Q HA 0.481 4.791 4.340 -0.052 0.000 0.263 149 Q C -0.779 175.212 176.000 -0.014 0.000 1.009 149 Q CA -0.742 55.047 55.803 -0.022 0.000 0.818 149 Q CB 1.120 29.836 28.738 -0.037 0.000 1.239 149 Q HN 0.624 nan 8.270 nan 0.000 0.464 150 R N 2.330 122.824 120.500 -0.009 0.000 2.566 150 R HA -0.154 4.155 4.340 -0.052 0.000 0.273 150 R C 0.849 177.145 176.300 -0.007 0.000 0.981 150 R CA 0.230 56.327 56.100 -0.004 0.000 1.091 150 R CB 0.445 30.745 30.300 -0.001 0.000 0.924 150 R HN 0.742 nan 8.270 nan 0.000 0.411 151 E N 1.725 121.923 120.200 -0.003 0.000 2.187 151 E HA -0.241 4.078 4.350 -0.052 0.000 0.199 151 E C 0.652 177.251 176.600 -0.001 0.000 1.004 151 E CA 1.712 58.111 56.400 -0.002 0.000 0.813 151 E CB 0.099 29.800 29.700 0.001 0.000 0.736 151 E HN 0.513 nan 8.360 nan 0.000 0.468 152 D N -0.040 120.361 120.400 0.001 0.000 2.269 152 D HA -0.089 4.520 4.640 -0.052 0.000 0.208 152 D C 0.534 176.834 176.300 0.000 0.000 0.963 152 D CA 0.674 54.676 54.000 0.004 0.000 0.864 152 D CB -0.027 40.778 40.800 0.008 0.000 0.936 152 D HN 0.222 nan 8.370 nan 0.000 0.505 153 D N 0.611 121.007 120.400 -0.008 0.000 2.328 153 D HA 0.031 4.640 4.640 -0.052 0.000 0.221 153 D C 0.251 176.537 176.300 -0.022 0.000 1.072 153 D CA 0.102 54.092 54.000 -0.016 0.000 0.850 153 D CB 0.380 41.163 40.800 -0.028 0.000 0.922 153 D HN 0.156 nan 8.370 nan 0.000 0.516 154 K N 1.315 121.706 120.400 -0.015 0.000 2.368 154 K HA 0.096 4.385 4.320 -0.052 0.000 0.282 154 K C -1.588 175.006 176.600 -0.009 0.000 1.035 154 K CA -1.452 54.826 56.287 -0.015 0.000 0.973 154 K CB 1.312 33.806 32.500 -0.010 0.000 0.957 154 K HN -0.207 nan 8.250 nan 0.000 0.474 155 P HA -0.222 nan 4.420 nan 0.000 0.217 155 P C 0.421 177.723 177.300 0.004 0.000 1.151 155 P CA 1.326 64.425 63.100 -0.003 0.000 0.849 155 P CB 0.306 32.003 31.700 -0.004 0.000 0.787 156 E N -0.693 119.509 120.200 0.003 0.000 2.049 156 E HA -0.145 4.174 4.350 -0.052 0.000 0.198 156 E C 2.046 178.653 176.600 0.010 0.000 1.007 156 E CA 1.141 57.545 56.400 0.007 0.000 0.809 156 E CB -1.461 28.241 29.700 0.005 0.000 0.749 156 E HN 0.065 nan 8.360 nan 0.000 0.450 157 V N 0.651 120.570 119.914 0.009 0.000 2.323 157 V HA -0.200 3.889 4.120 -0.052 0.000 0.244 157 V C 2.225 178.329 176.094 0.017 0.000 1.041 157 V CA 1.498 63.806 62.300 0.013 0.000 1.025 157 V CB -0.481 31.348 31.823 0.010 0.000 0.656 157 V HN 0.215 nan 8.190 nan 0.000 0.451 158 I N -0.304 120.274 120.570 0.013 0.000 2.163 158 I HA -0.299 3.840 4.170 -0.052 0.000 0.243 158 I C 2.611 178.742 176.117 0.023 0.000 1.085 158 I CA 1.766 63.075 61.300 0.016 0.000 1.347 158 I CB -0.530 37.476 38.000 0.011 0.000 1.044 158 I HN 0.241 nan 8.210 nan 0.000 0.408 159 K N 0.586 120.999 120.400 0.022 0.000 2.034 159 K HA -0.268 4.021 4.320 -0.052 0.000 0.214 159 K C 2.288 178.908 176.600 0.034 0.000 1.051 159 K CA 1.511 57.814 56.287 0.027 0.000 0.931 159 K CB -0.215 32.298 32.500 0.022 0.000 0.715 159 K HN 0.077 nan 8.250 nan 0.000 0.446 160 K N 1.131 121.549 120.400 0.030 0.000 2.103 160 K HA -0.165 4.125 4.320 -0.052 0.000 0.207 160 K C 2.070 178.698 176.600 0.046 0.000 1.048 160 K CA 1.419 57.726 56.287 0.033 0.000 0.930 160 K CB -0.144 32.372 32.500 0.027 0.000 0.716 160 K HN 0.060 nan 8.250 nan 0.000 0.444 161 R N -0.001 120.526 120.500 0.046 0.000 2.090 161 R HA 0.061 4.371 4.340 -0.052 0.000 0.228 161 R C 2.405 178.761 176.300 0.094 0.000 1.110 161 R CA 0.739 56.876 56.100 0.061 0.000 0.973 161 R CB -0.072 30.254 30.300 0.043 0.000 0.869 161 R HN 0.112 nan 8.270 nan 0.000 0.440 162 L N -0.150 121.122 121.223 0.081 0.000 2.093 162 L HA -0.125 4.185 4.340 -0.052 0.000 0.208 162 L C 2.368 179.333 176.870 0.158 0.000 1.085 162 L CA 1.312 56.224 54.840 0.119 0.000 0.755 162 L CB -0.382 41.722 42.059 0.075 0.000 0.904 162 L HN 0.286 nan 8.230 nan 0.000 0.435 163 E N 0.086 120.346 120.200 0.100 0.000 2.077 163 E HA -0.196 4.123 4.350 -0.052 0.000 0.193 163 E C 2.216 178.861 176.600 0.074 0.000 0.989 163 E CA 1.363 57.809 56.400 0.077 0.000 0.800 163 E CB 0.155 29.886 29.700 0.051 0.000 0.746 163 E HN 0.232 nan 8.360 nan 0.000 0.452 164 V N 0.398 120.362 119.914 0.083 0.000 2.358 164 V HA -0.233 3.856 4.120 -0.052 0.000 0.246 164 V C 2.043 178.187 176.094 0.084 0.000 1.047 164 V CA 1.894 64.235 62.300 0.068 0.000 1.035 164 V CB -0.658 31.205 31.823 0.066 0.000 0.658 164 V HN 0.431 nan 8.190 nan 0.000 0.452 165 Y N 1.336 121.648 120.300 0.020 0.000 2.207 165 Y HA -0.245 4.274 4.550 -0.051 0.000 0.287 165 Y C 2.663 178.575 175.900 0.021 0.000 1.156 165 Y CA 1.813 59.928 58.100 0.024 0.000 1.182 165 Y CB -0.161 38.319 38.460 0.032 0.000 0.979 165 Y HN 0.086 nan 8.280 nan 0.000 0.521 166 R N 0.021 120.529 120.500 0.014 0.000 2.090 166 R HA -0.112 4.197 4.340 -0.052 0.000 0.228 166 R C 2.251 178.487 176.300 -0.107 0.000 1.110 166 R CA 1.338 57.397 56.100 -0.068 0.000 0.973 166 R CB -0.251 30.084 30.300 0.059 0.000 0.869 166 R HN 0.478 nan 8.270 nan 0.000 0.440 167 E N 0.625 120.788 120.200 -0.061 0.000 2.077 167 E HA -0.258 4.061 4.350 -0.052 0.000 0.193 167 E C 2.011 178.555 176.600 -0.094 0.000 0.989 167 E CA 1.213 57.579 56.400 -0.057 0.000 0.800 167 E CB 0.096 29.779 29.700 -0.028 0.000 0.746 167 E HN 0.323 nan 8.360 nan 0.000 0.452 168 Q N -0.388 119.333 119.800 -0.131 0.000 2.137 168 Q HA -0.080 4.229 4.340 -0.052 0.000 0.198 168 Q C 1.663 177.536 176.000 -0.212 0.000 0.960 168 Q CA 1.421 57.133 55.803 -0.150 0.000 0.847 168 Q CB 0.321 28.979 28.738 -0.133 0.000 0.915 168 Q HN 0.134 nan 8.270 nan 0.000 0.448 169 T N 0.092 114.454 114.554 -0.320 0.000 3.010 169 T HA 0.137 4.456 4.350 -0.052 0.000 0.252 169 T C 1.776 176.364 174.700 -0.187 0.000 1.047 169 T CA 0.566 62.463 62.100 -0.337 0.000 1.140 169 T CB -0.171 68.300 68.868 -0.662 0.000 0.885 169 T HN 0.384 nan 8.240 nan 0.000 0.464 170 A N 2.740 125.472 122.820 -0.145 0.000 1.909 170 A HA -0.149 4.140 4.320 -0.052 0.000 0.221 170 A C 0.092 177.639 177.584 -0.061 0.000 1.223 170 A CA 1.891 53.884 52.037 -0.073 0.000 0.658 170 A CB -1.784 17.185 19.000 -0.052 0.000 0.831 170 A HN 0.397 nan 8.150 nan 0.000 0.462 171 P HA -0.066 nan 4.420 nan 0.000 0.221 171 P C 1.641 178.887 177.300 -0.090 0.000 1.150 171 P CA 0.543 63.600 63.100 -0.072 0.000 0.800 171 P CB -0.096 31.550 31.700 -0.089 0.000 0.787 172 L N -0.826 120.315 121.223 -0.137 0.000 2.005 172 L HA -0.143 4.166 4.340 -0.052 0.000 0.207 172 L C 2.295 179.123 176.870 -0.069 0.000 1.072 172 L CA 1.652 56.375 54.840 -0.195 0.000 0.744 172 L CB -0.657 41.296 42.059 -0.176 0.000 0.895 172 L HN -0.094 nan 8.230 nan 0.000 0.433 173 I N -0.076 120.502 120.570 0.014 0.000 2.151 173 I HA -0.362 3.777 4.170 -0.052 0.000 0.243 173 I C 2.426 178.598 176.117 0.092 0.000 1.080 173 I CA 1.549 62.908 61.300 0.097 0.000 1.339 173 I CB -0.220 37.817 38.000 0.061 0.000 1.039 173 I HN 0.297 nan 8.210 nan 0.000 0.409 174 E N 0.083 120.308 120.200 0.041 0.000 2.153 174 E HA -0.270 4.049 4.350 -0.052 0.000 0.194 174 E C 2.003 178.626 176.600 0.038 0.000 0.988 174 E CA 1.173 57.593 56.400 0.033 0.000 0.811 174 E CB -0.283 29.424 29.700 0.011 0.000 0.746 174 E HN 0.530 nan 8.360 nan 0.000 0.466 175 Y N -0.913 119.310 120.300 -0.128 0.000 2.181 175 Y HA -0.268 4.251 4.550 -0.052 0.000 0.288 175 Y C 1.456 177.283 175.900 -0.123 0.000 1.146 175 Y CA 1.690 59.676 58.100 -0.190 0.000 1.164 175 Y CB -0.174 38.070 38.460 -0.359 0.000 0.982 175 Y HN 0.101 nan 8.280 nan 0.000 0.515 176 Y N 0.525 120.901 120.300 0.127 0.000 2.337 176 Y HA -0.060 4.460 4.550 -0.050 0.000 0.293 176 Y C 2.396 178.276 175.900 -0.032 0.000 1.123 176 Y CA 0.922 59.042 58.100 0.034 0.000 1.201 176 Y CB -0.592 37.931 38.460 0.105 0.000 1.011 176 Y HN 0.054 nan 8.280 nan 0.000 0.545 177 K N 0.390 120.872 120.400 0.137 0.000 2.063 177 K HA -0.227 4.063 4.320 -0.052 0.000 0.208 177 K C 1.943 178.544 176.600 0.002 0.000 1.048 177 K CA 1.627 57.948 56.287 0.056 0.000 0.928 177 K CB -0.131 32.393 32.500 0.039 0.000 0.713 177 K HN 0.226 nan 8.250 nan 0.000 0.442 178 K N 0.517 120.891 120.400 -0.044 0.000 2.280 178 K HA -0.112 4.178 4.320 -0.052 0.000 0.202 178 K C 1.557 178.096 176.600 -0.103 0.000 1.047 178 K CA 1.137 57.371 56.287 -0.089 0.000 0.942 178 K CB 0.154 32.571 32.500 -0.140 0.000 0.739 178 K HN 0.052 nan 8.250 nan 0.000 0.457 179 K N -0.959 119.381 120.400 -0.101 0.000 2.393 179 K HA 0.073 4.362 4.320 -0.052 0.000 0.193 179 K C 0.657 177.236 176.600 -0.034 0.000 1.026 179 K CA 0.525 56.763 56.287 -0.082 0.000 1.064 179 K CB 0.871 33.322 32.500 -0.081 0.000 0.833 179 K HN 0.267 nan 8.250 nan 0.000 0.521 180 G N 2.517 111.308 108.800 -0.015 0.000 2.147 180 G HA2 -0.241 3.688 3.960 -0.052 0.000 0.244 180 G HA3 -0.241 3.688 3.960 -0.052 0.000 0.244 180 G C 0.563 175.459 174.900 -0.006 0.000 1.005 180 G CA 0.573 45.668 45.100 -0.009 0.000 0.713 180 G HN 0.496 nan 8.290 nan 0.000 0.515 181 I N -2.657 117.915 120.570 0.003 0.000 4.082 181 I HA 0.591 4.730 4.170 -0.052 0.000 0.337 181 I C 0.793 176.903 176.117 -0.013 0.000 1.352 181 I CA -0.578 60.705 61.300 -0.028 0.000 1.097 181 I CB 0.391 38.342 38.000 -0.082 0.000 1.048 181 I HN 0.096 nan 8.210 nan 0.000 0.393 182 L N 4.021 125.256 121.223 0.021 0.000 2.369 182 L HA 0.412 4.721 4.340 -0.052 0.000 0.279 182 L C -0.184 176.688 176.870 0.003 0.000 1.108 182 L CA 0.171 55.024 54.840 0.022 0.000 0.852 182 L CB 0.130 42.233 42.059 0.074 0.000 1.169 182 L HN 0.172 nan 8.230 nan 0.000 0.452 183 R N 6.305 126.789 120.500 -0.027 0.000 2.445 183 R HA 0.484 4.793 4.340 -0.052 0.000 0.308 183 R C -0.778 175.452 176.300 -0.117 0.000 0.961 183 R CA -0.715 55.345 56.100 -0.067 0.000 0.862 183 R CB 1.101 31.345 30.300 -0.093 0.000 1.144 183 R HN 0.636 nan 8.270 nan 0.000 0.447 184 I N 4.003 124.507 120.570 -0.110 0.000 2.342 184 I HA 0.232 4.371 4.170 -0.052 0.000 0.291 184 I C 0.293 176.283 176.117 -0.211 0.000 1.010 184 I CA -0.394 60.828 61.300 -0.129 0.000 1.308 184 I CB 0.814 38.771 38.000 -0.072 0.000 1.400 184 I HN 0.220 nan 8.210 nan 0.000 0.488 185 I N 5.226 125.602 120.570 -0.323 0.000 2.377 185 I HA 0.158 4.297 4.170 -0.052 0.000 0.293 185 I C -0.095 175.871 176.117 -0.251 0.000 0.987 185 I CA -0.413 60.640 61.300 -0.412 0.000 1.185 185 I CB 1.558 39.012 38.000 -0.910 0.000 1.341 185 I HN 0.510 nan 8.210 nan 0.000 0.455 186 D N 5.639 125.941 120.400 -0.163 0.000 2.402 186 D HA 0.297 4.906 4.640 -0.052 0.000 0.235 186 D C 0.713 176.986 176.300 -0.046 0.000 1.226 186 D CA -0.195 53.757 54.000 -0.079 0.000 0.918 186 D CB 1.125 41.893 40.800 -0.053 0.000 1.043 186 D HN 0.617 nan 8.370 nan 0.000 0.506 187 A N 2.841 125.663 122.820 0.003 0.000 2.251 187 A HA 0.004 4.294 4.320 -0.052 0.000 0.209 187 A C 1.867 179.491 177.584 0.066 0.000 1.187 187 A CA 0.516 52.605 52.037 0.086 0.000 0.823 187 A CB -0.307 18.825 19.000 0.221 0.000 0.846 187 A HN 0.520 nan 8.150 nan 0.000 0.486 188 S N -0.506 115.216 115.700 0.036 0.000 2.561 188 S HA 0.065 4.504 4.470 -0.052 0.000 0.225 188 S C 0.883 175.494 174.600 0.019 0.000 0.977 188 S CA 0.094 58.311 58.200 0.029 0.000 0.926 188 S CB -0.036 63.178 63.200 0.023 0.000 0.769 188 S HN 0.304 nan 8.310 nan 0.000 0.533 189 K N 2.262 122.672 120.400 0.018 0.000 2.102 189 K HA 0.441 4.731 4.320 -0.052 0.000 0.244 189 K C -2.664 173.944 176.600 0.012 0.000 1.021 189 K CA -2.247 54.046 56.287 0.010 0.000 0.913 189 K CB -0.301 32.203 32.500 0.006 0.000 1.062 189 K HN 0.095 nan 8.250 nan 0.000 0.485 190 P HA -0.030 nan 4.420 nan 0.000 0.268 190 P C 1.005 178.317 177.300 0.021 0.000 1.208 190 P CA -0.093 63.007 63.100 0.000 0.000 0.777 190 P CB 0.424 32.122 31.700 -0.004 0.000 0.875 191 V N 1.342 121.266 119.914 0.016 0.000 2.392 191 V HA -0.246 3.843 4.120 -0.052 0.000 0.249 191 V C 2.283 178.422 176.094 0.074 0.000 1.059 191 V CA 2.191 64.517 62.300 0.042 0.000 1.051 191 V CB -0.953 30.876 31.823 0.010 0.000 0.658 191 V HN 0.605 nan 8.190 nan 0.000 0.455 192 E N 0.295 120.526 120.200 0.051 0.000 2.150 192 E HA -0.188 4.131 4.350 -0.052 0.000 0.193 192 E C 2.154 178.817 176.600 0.105 0.000 0.985 192 E CA 1.303 57.750 56.400 0.078 0.000 0.814 192 E CB -0.173 29.551 29.700 0.041 0.000 0.752 192 E HN 0.662 nan 8.360 nan 0.000 0.466 193 E N -0.950 119.288 120.200 0.064 0.000 2.208 193 E HA -0.078 4.241 4.350 -0.052 0.000 0.193 193 E C 1.919 178.545 176.600 0.044 0.000 0.988 193 E CA 0.775 57.201 56.400 0.044 0.000 0.828 193 E CB 0.258 29.970 29.700 0.019 0.000 0.763 193 E HN 0.106 nan 8.360 nan 0.000 0.478 194 V N 0.450 120.409 119.914 0.075 0.000 2.358 194 V HA -0.254 3.836 4.120 -0.052 0.000 0.246 194 V C 1.949 178.109 176.094 0.108 0.000 1.047 194 V CA 1.629 63.975 62.300 0.078 0.000 1.035 194 V CB -0.545 31.364 31.823 0.144 0.000 0.658 194 V HN 0.326 nan 8.190 nan 0.000 0.452 195 Y N 1.263 121.590 120.300 0.046 0.000 2.207 195 Y HA -0.202 4.323 4.550 -0.041 0.000 0.287 195 Y C 2.665 178.576 175.900 0.018 0.000 1.156 195 Y CA 1.492 59.624 58.100 0.054 0.000 1.182 195 Y CB -0.147 38.346 38.460 0.056 0.000 0.979 195 Y HN 0.057 nan 8.280 nan 0.000 0.521 196 R N 0.470 120.988 120.500 0.030 0.000 2.091 196 R HA -0.182 4.127 4.340 -0.052 0.000 0.238 196 R C 2.163 178.391 176.300 -0.119 0.000 1.136 196 R CA 1.818 57.887 56.100 -0.052 0.000 0.959 196 R CB -0.945 29.353 30.300 -0.003 0.000 0.856 196 R HN 0.555 nan 8.270 nan 0.000 0.437 197 Q N -0.202 119.529 119.800 -0.115 0.000 2.084 197 Q HA -0.075 4.234 4.340 -0.052 0.000 0.202 197 Q C 2.142 178.012 176.000 -0.217 0.000 0.978 197 Q CA 1.443 57.151 55.803 -0.157 0.000 0.844 197 Q CB -0.102 28.533 28.738 -0.172 0.000 0.898 197 Q HN 0.081 nan 8.270 nan 0.000 0.426 198 V N 1.211 120.978 119.914 -0.246 0.000 2.295 198 V HA -0.268 3.821 4.120 -0.052 0.000 0.246 198 V C 2.214 178.144 176.094 -0.273 0.000 1.049 198 V CA 1.576 63.713 62.300 -0.270 0.000 1.024 198 V CB -0.564 31.148 31.823 -0.186 0.000 0.648 198 V HN 0.376 nan 8.190 nan 0.000 0.447 199 L N -0.421 120.597 121.223 -0.342 0.000 2.079 199 L HA -0.214 4.095 4.340 -0.052 0.000 0.210 199 L C 2.646 179.412 176.870 -0.174 0.000 1.081 199 L CA 1.677 56.356 54.840 -0.269 0.000 0.752 199 L CB -0.599 41.287 42.059 -0.288 0.000 0.896 199 L HN 0.441 nan 8.230 nan 0.000 0.433 200 E N -0.236 119.866 120.200 -0.163 0.000 2.110 200 E HA -0.189 4.130 4.350 -0.052 0.000 0.193 200 E C 2.086 178.602 176.600 -0.139 0.000 0.988 200 E CA 1.687 58.013 56.400 -0.124 0.000 0.804 200 E CB 0.051 29.687 29.700 -0.107 0.000 0.745 200 E HN 0.498 nan 8.360 nan 0.000 0.458 201 V N -0.275 119.523 119.914 -0.193 0.000 3.217 201 V HA 0.067 4.156 4.120 -0.052 0.000 0.264 201 V C 1.183 177.059 176.094 -0.364 0.000 1.135 201 V CA 0.355 62.513 62.300 -0.236 0.000 1.142 201 V CB -0.903 30.767 31.823 -0.254 0.000 0.754 201 V HN 0.139 nan 8.190 nan 0.000 0.484 202 I N 0.000 120.392 120.570 -0.297 0.000 2.984 202 I HA 0.000 4.139 4.170 -0.052 0.000 0.288 202 I CA 0.000 61.133 61.300 -0.279 0.000 1.566 202 I CB 0.000 37.895 38.000 -0.175 0.000 1.214 202 I HN 0.000 nan 8.210 nan 0.000 0.494