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 1ixl_1_A DATA FIRST_RESID 2 DATA SEQUENCE IPVEQRTHKL TSRILVGKPI LIKEGYAEVE LETIDEXKVD EKGLVHGGFT DATA SEQUENCE FGLADYAAXL AVNEPTVVLG KAEVRFTKPV KVGDKLVAKA KIIEDLGKKK DATA SEQUENCE IVEVKVYREE EVVLEGKFYC YVLEKHVLD 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.115 176.117 -0.003 0.000 1.063 2 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 2 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 3 P HA 0.350 nan 4.420 nan 0.000 0.269 3 P C -1.037 176.262 177.300 -0.002 0.000 1.215 3 P CA -0.285 62.814 63.100 -0.001 0.000 0.780 3 P CB 0.817 32.516 31.700 -0.002 0.000 0.898 4 V N 1.273 121.185 119.914 -0.004 0.000 2.789 4 V HA 0.253 4.379 4.120 0.010 0.000 0.311 4 V C 0.244 176.335 176.094 -0.005 0.000 1.073 4 V CA -0.898 61.400 62.300 -0.003 0.000 0.921 4 V CB 1.837 33.657 31.823 -0.005 0.000 1.009 4 V HN 0.638 nan 8.190 nan 0.000 0.426 5 E N 2.497 122.697 120.200 0.001 0.000 2.392 5 E HA 0.281 4.637 4.350 0.010 0.000 0.259 5 E C -0.352 176.251 176.600 0.005 0.000 1.108 5 E CA -0.656 55.747 56.400 0.004 0.000 0.916 5 E CB 1.135 30.842 29.700 0.011 0.000 0.989 5 E HN 0.659 nan 8.360 nan 0.000 0.432 6 Q N 1.010 120.816 119.800 0.011 0.000 2.286 6 Q HA 0.020 4.366 4.340 0.010 0.000 0.267 6 Q C 0.144 176.169 176.000 0.041 0.000 1.028 6 Q CA 0.055 55.870 55.803 0.020 0.000 0.901 6 Q CB 0.531 29.292 28.738 0.037 0.000 1.183 6 Q HN 0.495 nan 8.270 nan 0.000 0.392 7 R N 1.979 122.505 120.500 0.044 0.000 2.397 7 R HA 0.163 4.509 4.340 0.010 0.000 0.241 7 R C -0.032 176.323 176.300 0.092 0.000 0.914 7 R CA 0.131 56.265 56.100 0.057 0.000 1.071 7 R CB 1.057 31.382 30.300 0.042 0.000 1.116 7 R HN 0.470 nan 8.270 nan 0.000 0.524 8 T N -1.626 113.006 114.554 0.130 0.000 2.821 8 T HA 0.172 4.528 4.350 0.010 0.000 0.306 8 T C -1.169 173.730 174.700 0.333 0.000 1.313 8 T CA -0.603 61.630 62.100 0.221 0.000 1.012 8 T CB 0.833 69.856 68.868 0.258 0.000 1.298 8 T HN 0.444 nan 8.240 nan 0.000 0.502 9 H N 0.688 119.832 119.070 0.123 0.000 2.741 9 H HA -0.117 4.444 4.556 0.008 0.000 0.305 9 H C 1.176 176.586 175.328 0.136 0.000 1.169 9 H CA 1.146 57.275 56.048 0.134 0.000 1.144 9 H CB -1.169 28.729 29.762 0.226 0.000 1.397 9 H HN 0.523 nan 8.280 nan 0.000 0.409 10 K N -0.023 120.476 120.400 0.165 0.000 2.211 10 K HA -0.002 4.324 4.320 0.010 0.000 0.203 10 K C 1.466 178.114 176.600 0.081 0.000 1.050 10 K CA 1.286 57.649 56.287 0.127 0.000 0.945 10 K CB 0.211 32.762 32.500 0.085 0.000 0.732 10 K HN 0.416 nan 8.250 nan 0.000 0.451 11 L N 1.160 122.403 121.223 0.034 0.000 2.628 11 L HA 0.081 4.427 4.340 0.010 0.000 0.229 11 L C 0.094 176.945 176.870 -0.031 0.000 1.137 11 L CA -0.265 54.578 54.840 0.005 0.000 0.909 11 L CB -0.156 41.898 42.059 -0.007 0.000 1.137 11 L HN -0.018 nan 8.230 nan 0.000 0.470 12 T N 0.613 115.122 114.554 -0.075 0.000 2.908 12 T HA -0.085 4.271 4.350 0.010 0.000 0.301 12 T C 0.754 175.370 174.700 -0.140 0.000 1.019 12 T CA 0.330 62.298 62.100 -0.221 0.000 1.152 12 T CB 0.863 69.326 68.868 -0.675 0.000 0.966 12 T HN 0.193 nan 8.240 nan 0.000 0.540 13 S N 2.787 118.425 115.700 -0.103 0.000 2.546 13 S HA -0.007 4.469 4.470 0.010 0.000 0.290 13 S C 1.560 176.156 174.600 -0.007 0.000 1.262 13 S CA -0.603 57.578 58.200 -0.032 0.000 1.083 13 S CB 0.155 63.353 63.200 -0.003 0.000 0.859 13 S HN 0.536 nan 8.310 nan 0.000 0.495 14 R N 3.933 124.450 120.500 0.028 0.000 2.189 14 R HA 0.017 4.363 4.340 0.010 0.000 0.218 14 R C 1.416 177.746 176.300 0.050 0.000 1.074 14 R CA 0.752 56.888 56.100 0.060 0.000 0.991 14 R CB -0.286 30.048 30.300 0.057 0.000 0.883 14 R HN 0.638 nan 8.270 nan 0.000 0.457 15 I N 0.067 120.657 120.570 0.033 0.000 2.703 15 I HA -0.059 4.117 4.170 0.010 0.000 0.259 15 I C 2.070 178.202 176.117 0.025 0.000 1.151 15 I CA 0.897 62.211 61.300 0.023 0.000 1.470 15 I CB -0.533 37.474 38.000 0.011 0.000 1.112 15 I HN 0.043 nan 8.210 nan 0.000 0.437 16 L N -0.951 120.302 121.223 0.050 0.000 2.463 16 L HA 0.094 4.440 4.340 0.010 0.000 0.219 16 L C 1.980 178.952 176.870 0.170 0.000 1.088 16 L CA 0.260 55.162 54.840 0.103 0.000 0.849 16 L CB 0.241 42.387 42.059 0.145 0.000 1.012 16 L HN -0.064 nan 8.230 nan 0.000 0.468 17 V N -1.572 118.404 119.914 0.105 0.000 2.996 17 V HA 0.542 4.668 4.120 0.010 0.000 0.235 17 V C 0.730 176.921 176.094 0.162 0.000 1.205 17 V CA 0.510 62.877 62.300 0.111 0.000 1.225 17 V CB 0.757 32.551 31.823 -0.047 0.000 0.995 17 V HN 0.373 nan 8.190 nan 0.000 0.484 18 G N 0.243 109.142 108.800 0.165 0.000 2.350 18 G HA2 0.268 4.234 3.960 0.010 0.000 0.304 18 G HA3 0.268 4.234 3.960 0.010 0.000 0.304 18 G C -1.750 173.305 174.900 0.258 0.000 1.421 18 G CA -0.941 44.286 45.100 0.213 0.000 0.934 18 G HN 0.110 nan 8.290 nan 0.000 0.632 19 K N 1.383 121.872 120.400 0.148 0.000 2.394 19 K HA 0.492 4.818 4.320 0.010 0.000 0.260 19 K C -2.722 173.894 176.600 0.027 0.000 0.967 19 K CA -1.668 54.682 56.287 0.105 0.000 0.855 19 K CB 2.678 35.214 32.500 0.061 0.000 1.101 19 K HN 0.197 nan 8.250 nan 0.000 0.433 20 P HA 0.061 nan 4.420 nan 0.000 0.271 20 P C 0.205 177.465 177.300 -0.066 0.000 1.216 20 P CA -0.123 62.902 63.100 -0.126 0.000 0.771 20 P CB 0.431 32.023 31.700 -0.180 0.000 0.864 21 I N 0.570 121.095 120.570 -0.074 0.000 4.227 21 I HA 0.450 4.626 4.170 0.010 0.000 0.334 21 I C -0.089 176.005 176.117 -0.038 0.000 1.341 21 I CA 0.187 61.463 61.300 -0.041 0.000 1.123 21 I CB 0.452 38.435 38.000 -0.028 0.000 1.097 21 I HN 0.132 nan 8.210 nan 0.000 0.399 22 L N 2.216 123.402 121.223 -0.062 0.000 2.641 22 L HA 0.585 4.931 4.340 0.010 0.000 0.261 22 L C -2.019 174.812 176.870 -0.064 0.000 0.926 22 L CA -0.383 54.437 54.840 -0.034 0.000 0.917 22 L CB 2.452 44.523 42.059 0.019 0.000 1.361 22 L HN 0.069 nan 8.230 nan 0.000 0.417 23 I N 5.239 125.787 120.570 -0.037 0.000 2.512 23 I HA 0.454 4.630 4.170 0.010 0.000 0.287 23 I C -0.891 175.225 176.117 -0.002 0.000 1.069 23 I CA -0.454 60.816 61.300 -0.049 0.000 1.056 23 I CB 2.022 39.979 38.000 -0.072 0.000 1.229 23 I HN 0.558 nan 8.210 nan 0.000 0.429 24 K N 3.109 123.527 120.400 0.030 0.000 2.430 24 K HA 0.566 4.892 4.320 0.010 0.000 0.268 24 K C -0.773 175.848 176.600 0.035 0.000 1.043 24 K CA -1.014 55.295 56.287 0.037 0.000 0.899 24 K CB 1.386 33.919 32.500 0.056 0.000 1.472 24 K HN 0.247 nan 8.250 nan 0.000 0.451 25 E N 0.385 120.598 120.200 0.022 0.000 2.606 25 E HA 0.128 4.484 4.350 0.010 0.000 0.248 25 E C 0.761 177.381 176.600 0.033 0.000 1.005 25 E CA 1.923 58.332 56.400 0.015 0.000 0.946 25 E CB -0.491 29.212 29.700 0.004 0.000 0.928 25 E HN 0.805 nan 8.360 nan 0.000 0.494 26 G N 3.492 112.304 108.800 0.021 0.000 2.166 26 G HA2 -0.330 3.636 3.960 0.010 0.000 0.260 26 G HA3 -0.330 3.636 3.960 0.010 0.000 0.260 26 G C -0.376 174.581 174.900 0.094 0.000 0.986 26 G CA 0.784 45.901 45.100 0.029 0.000 0.683 26 G HN 0.654 nan 8.290 nan 0.000 0.527 27 Y N -0.519 119.735 120.300 -0.077 0.000 2.521 27 Y HA 0.610 5.167 4.550 0.012 0.000 0.332 27 Y C -0.569 175.271 175.900 -0.100 0.000 1.121 27 Y CA -0.126 57.923 58.100 -0.085 0.000 1.037 27 Y CB 1.495 39.913 38.460 -0.069 0.000 1.330 27 Y HN 0.960 nan 8.280 nan 0.000 0.452 28 A N 4.114 126.478 122.820 -0.760 0.000 2.594 28 A HA 0.781 5.107 4.320 0.010 0.000 0.295 28 A C -1.836 175.346 177.584 -0.671 0.000 1.071 28 A CA -0.843 50.865 52.037 -0.547 0.000 0.685 28 A CB 1.976 20.748 19.000 -0.380 0.000 1.285 28 A HN 0.699 nan 8.150 nan 0.000 0.405 29 E N 0.241 120.204 120.200 -0.395 0.000 2.256 29 E HA 0.591 4.946 4.350 0.010 0.000 0.268 29 E C -1.553 174.918 176.600 -0.215 0.000 0.877 29 E CA -0.752 55.480 56.400 -0.280 0.000 0.757 29 E CB 2.580 32.194 29.700 -0.143 0.000 1.183 29 E HN 0.408 nan 8.360 nan 0.000 0.418 30 V N 2.255 122.056 119.914 -0.188 0.000 2.760 30 V HA 0.301 4.427 4.120 0.010 0.000 0.309 30 V C -0.501 175.559 176.094 -0.056 0.000 1.077 30 V CA -0.934 61.278 62.300 -0.147 0.000 0.910 30 V CB 1.927 33.616 31.823 -0.223 0.000 1.008 30 V HN 0.734 nan 8.190 nan 0.000 0.424 31 E N 4.074 124.267 120.200 -0.013 0.000 2.221 31 E HA 0.849 5.205 4.350 0.010 0.000 0.268 31 E C -1.427 175.198 176.600 0.043 0.000 0.933 31 E CA -1.006 55.403 56.400 0.016 0.000 0.809 31 E CB 2.918 32.625 29.700 0.012 0.000 1.190 31 E HN 0.420 nan 8.360 nan 0.000 0.406 32 L N 1.118 122.370 121.223 0.048 0.000 2.470 32 L HA 0.371 4.717 4.340 0.010 0.000 0.268 32 L C -1.412 175.484 176.870 0.042 0.000 0.964 32 L CA -0.486 54.388 54.840 0.057 0.000 0.839 32 L CB 2.104 44.211 42.059 0.080 0.000 1.276 32 L HN 0.548 nan 8.230 nan 0.000 0.403 33 E N 2.972 123.190 120.200 0.030 0.000 2.130 33 E HA 0.310 4.666 4.350 0.010 0.000 0.284 33 E C -0.417 176.184 176.600 0.002 0.000 1.018 33 E CA -0.200 56.211 56.400 0.017 0.000 0.817 33 E CB 1.199 30.905 29.700 0.011 0.000 1.078 33 E HN 0.713 nan 8.360 nan 0.000 0.396 34 T N 1.160 115.715 114.554 0.001 0.000 2.919 34 T HA 0.512 4.868 4.350 0.010 0.000 0.302 34 T C 0.892 175.562 174.700 -0.051 0.000 1.031 34 T CA -0.620 61.462 62.100 -0.029 0.000 1.127 34 T CB 0.305 69.170 68.868 -0.005 0.000 0.952 34 T HN 0.431 nan 8.240 nan 0.000 0.540 35 I N -1.026 119.482 120.570 -0.103 0.000 3.067 35 I HA 0.553 4.729 4.170 0.010 0.000 0.312 35 I C 0.902 176.955 176.117 -0.106 0.000 1.073 35 I CA -1.158 60.087 61.300 -0.092 0.000 1.016 35 I CB 1.598 39.542 38.000 -0.093 0.000 1.227 35 I HN 0.560 nan 8.210 nan 0.000 0.456 36 D N 1.154 121.512 120.400 -0.070 0.000 2.182 36 D HA -0.142 4.504 4.640 0.010 0.000 0.201 36 D C 0.627 176.885 176.300 -0.071 0.000 0.986 36 D CA 1.585 55.552 54.000 -0.055 0.000 0.847 36 D CB 0.257 41.037 40.800 -0.033 0.000 0.942 36 D HN 0.641 nan 8.370 nan 0.000 0.467 40 V N -2.653 117.301 119.914 0.066 0.000 3.556 40 V HA 0.305 4.430 4.120 0.010 0.000 0.287 40 V C -0.425 175.679 176.094 0.017 0.000 1.422 40 V CA 1.302 63.622 62.300 0.033 0.000 1.038 40 V CB -0.595 31.256 31.823 0.048 0.000 0.850 40 V HN 0.912 nan 8.190 nan 0.000 0.437 41 D N -0.791 119.622 120.400 0.022 0.000 2.692 41 D HA 0.229 4.875 4.640 0.010 0.000 0.303 41 D C 0.435 176.742 176.300 0.012 0.000 1.278 41 D CA -0.010 53.998 54.000 0.013 0.000 0.852 41 D CB 0.529 41.338 40.800 0.014 0.000 1.375 41 D HN 0.124 nan 8.370 nan 0.000 0.453 42 E N -0.607 119.599 120.200 0.009 0.000 2.347 42 E HA -0.035 4.320 4.350 0.010 0.000 0.196 42 E C 0.770 177.375 176.600 0.010 0.000 1.008 42 E CA 0.588 56.993 56.400 0.008 0.000 0.852 42 E CB -0.126 29.577 29.700 0.005 0.000 0.783 42 E HN 0.129 nan 8.360 nan 0.000 0.505 43 K N 0.178 120.586 120.400 0.013 0.000 2.459 43 K HA 0.114 4.440 4.320 0.010 0.000 0.193 43 K C 1.107 177.718 176.600 0.018 0.000 1.030 43 K CA 0.687 56.983 56.287 0.015 0.000 1.026 43 K CB 0.231 32.741 32.500 0.016 0.000 0.809 43 K HN 0.289 nan 8.250 nan 0.000 0.504 44 G N 0.781 109.592 108.800 0.020 0.000 2.132 44 G HA2 -0.246 3.719 3.960 0.010 0.000 0.234 44 G HA3 -0.246 3.719 3.960 0.010 0.000 0.234 44 G C -0.329 174.592 174.900 0.035 0.000 0.989 44 G CA -0.037 45.076 45.100 0.022 0.000 0.676 44 G HN 0.229 nan 8.290 nan 0.000 0.522 45 L N 1.538 122.787 121.223 0.043 0.000 2.462 45 L HA 0.567 4.912 4.340 0.010 0.000 0.272 45 L C 0.697 177.621 176.870 0.090 0.000 1.166 45 L CA -0.222 54.654 54.840 0.061 0.000 0.880 45 L CB 1.117 43.210 42.059 0.056 0.000 1.142 45 L HN 0.096 nan 8.230 nan 0.000 0.473 46 V N 5.492 125.471 119.914 0.108 0.000 2.530 46 V HA 0.091 4.216 4.120 0.010 0.000 0.282 46 V C 0.140 176.388 176.094 0.255 0.000 1.048 46 V CA -0.554 61.844 62.300 0.163 0.000 0.997 46 V CB 0.630 32.536 31.823 0.139 0.000 0.987 46 V HN 0.796 nan 8.190 nan 0.000 0.477 47 H N 3.428 122.651 119.070 0.255 0.000 2.964 47 H HA 0.179 4.740 4.556 0.007 0.000 0.328 47 H C 1.343 176.809 175.328 0.231 0.000 1.030 47 H CA 0.540 56.720 56.048 0.221 0.000 1.445 47 H CB 1.328 31.249 29.762 0.265 0.000 1.449 47 H HN 0.697 nan 8.280 nan 0.000 0.581 48 G N 3.010 111.619 108.800 -0.319 0.000 2.498 48 G HA2 -0.219 3.747 3.960 0.010 0.000 0.219 48 G HA3 -0.219 3.747 3.960 0.010 0.000 0.219 48 G C 1.676 176.557 174.900 -0.032 0.000 1.119 48 G CA 0.529 45.563 45.100 -0.110 0.000 0.766 48 G HN 0.760 nan 8.290 nan 0.000 0.552 49 G N 0.438 108.926 108.800 -0.520 0.000 2.432 49 G HA2 -0.109 3.856 3.960 0.010 0.000 0.219 49 G HA3 -0.109 3.856 3.960 0.010 0.000 0.219 49 G C 1.466 176.282 174.900 -0.139 0.000 1.135 49 G CA 0.594 45.514 45.100 -0.300 0.000 0.767 49 G HN 0.378 nan 8.290 nan 0.000 0.550 50 F N 1.303 121.346 119.950 0.155 0.000 2.163 50 F HA 0.040 4.572 4.527 0.009 0.000 0.297 50 F C 3.027 178.929 175.800 0.170 0.000 1.094 50 F CA 1.486 59.584 58.000 0.164 0.000 1.290 50 F CB -0.833 38.250 39.000 0.137 0.000 1.017 50 F HN 0.001 nan 8.300 nan 0.000 0.483 51 T N 0.378 115.138 114.554 0.343 0.000 2.746 51 T HA -0.236 4.120 4.350 0.010 0.000 0.267 51 T C 1.800 176.626 174.700 0.209 0.000 1.039 51 T CA 1.440 63.691 62.100 0.252 0.000 1.142 51 T CB -0.740 68.293 68.868 0.275 0.000 0.866 51 T HN 0.258 nan 8.240 nan 0.000 0.444 52 F N 1.956 121.991 119.950 0.142 0.000 2.146 52 F HA 0.058 4.588 4.527 0.005 0.000 0.298 52 F C 2.391 178.263 175.800 0.120 0.000 1.096 52 F CA 1.283 59.360 58.000 0.128 0.000 1.275 52 F CB -0.694 38.405 39.000 0.166 0.000 1.008 52 F HN 0.166 nan 8.300 nan 0.000 0.480 53 G N 0.808 109.795 108.800 0.311 0.000 2.440 53 G HA2 -0.308 3.658 3.960 0.010 0.000 0.218 53 G HA3 -0.308 3.658 3.960 0.010 0.000 0.218 53 G C 1.566 176.509 174.900 0.072 0.000 1.154 53 G CA 1.031 46.249 45.100 0.197 0.000 0.767 53 G HN 0.455 nan 8.290 nan 0.000 0.552 54 L N 1.429 122.708 121.223 0.093 0.000 2.012 54 L HA 0.123 4.469 4.340 0.010 0.000 0.210 54 L C 2.996 179.813 176.870 -0.089 0.000 1.073 54 L CA 2.408 57.287 54.840 0.066 0.000 0.748 54 L CB -0.830 41.276 42.059 0.079 0.000 0.891 54 L HN 0.220 nan 8.230 nan 0.000 0.431 55 A N -0.698 121.995 122.820 -0.212 0.000 1.902 55 A HA -0.266 4.060 4.320 0.010 0.000 0.217 55 A C 2.135 179.243 177.584 -0.794 0.000 1.181 55 A CA 1.785 53.542 52.037 -0.465 0.000 0.623 55 A CB -1.062 17.683 19.000 -0.426 0.000 0.818 55 A HN 0.637 nan 8.150 nan 0.000 0.443 56 D N -1.416 118.562 120.400 -0.704 0.000 2.104 56 D HA -0.224 4.422 4.640 0.010 0.000 0.194 56 D C 1.763 177.883 176.300 -0.300 0.000 0.994 56 D CA 1.719 55.380 54.000 -0.565 0.000 0.830 56 D CB -0.440 40.197 40.800 -0.270 0.000 0.959 56 D HN 0.446 nan 8.370 nan 0.000 0.452 57 Y N 1.205 121.331 120.300 -0.291 0.000 2.181 57 Y HA -0.076 4.483 4.550 0.016 0.000 0.288 57 Y C 2.208 177.933 175.900 -0.292 0.000 1.146 57 Y CA 1.676 59.641 58.100 -0.226 0.000 1.164 57 Y CB -0.915 37.487 38.460 -0.097 0.000 0.982 57 Y HN 0.035 nan 8.280 nan 0.000 0.515 58 A N 1.030 123.647 122.820 -0.338 0.000 1.902 58 A HA 0.105 4.431 4.320 0.010 0.000 0.217 58 A C 1.887 179.205 177.584 -0.443 0.000 1.181 58 A CA 1.006 52.774 52.037 -0.449 0.000 0.623 58 A CB -1.536 17.224 19.000 -0.400 0.000 0.818 58 A HN 0.519 nan 8.150 nan 0.000 0.443 62 A N 0.245 122.921 122.820 -0.239 0.000 2.015 62 A HA 0.018 4.344 4.320 0.010 0.000 0.219 62 A C 1.960 179.473 177.584 -0.118 0.000 1.163 62 A CA 1.869 53.794 52.037 -0.187 0.000 0.646 62 A CB -0.159 18.716 19.000 -0.209 0.000 0.806 62 A HN 0.148 nan 8.150 nan 0.000 0.448 63 V N -0.489 119.353 119.914 -0.120 0.000 2.492 63 V HA -0.042 4.084 4.120 0.010 0.000 0.241 63 V C 1.126 177.187 176.094 -0.056 0.000 1.041 63 V CA 1.010 63.264 62.300 -0.077 0.000 1.057 63 V CB -1.050 30.730 31.823 -0.072 0.000 0.711 63 V HN 0.727 nan 8.190 nan 0.000 0.468 64 N N 1.042 119.702 118.700 -0.067 0.000 2.714 64 N HA -0.217 4.528 4.740 0.010 0.000 0.253 64 N C -0.398 175.113 175.510 0.001 0.000 1.024 64 N CA 0.684 53.712 53.050 -0.036 0.000 0.726 64 N CB -0.893 37.568 38.487 -0.043 0.000 0.908 64 N HN 0.704 nan 8.380 nan 0.000 0.542 65 E N -0.613 119.598 120.200 0.017 0.000 2.199 65 E HA 0.472 4.828 4.350 0.010 0.000 0.269 65 E C -1.706 174.937 176.600 0.072 0.000 0.899 65 E CA -2.229 54.193 56.400 0.038 0.000 0.772 65 E CB 1.290 31.009 29.700 0.031 0.000 1.155 65 E HN 0.001 nan 8.360 nan 0.000 0.408 66 P HA -0.235 nan 4.420 nan 0.000 0.217 66 P C 0.745 178.126 177.300 0.134 0.000 1.162 66 P CA 2.077 65.245 63.100 0.113 0.000 0.901 66 P CB 0.065 31.822 31.700 0.096 0.000 0.793 67 T N -3.993 110.621 114.554 0.100 0.000 3.219 67 T HA 0.125 4.481 4.350 0.010 0.000 0.249 67 T C 0.634 175.369 174.700 0.059 0.000 1.099 67 T CA -0.366 61.772 62.100 0.064 0.000 0.988 67 T CB -1.098 67.805 68.868 0.060 0.000 0.999 67 T HN -0.086 nan 8.240 nan 0.000 0.550 68 V N 1.468 121.439 119.914 0.096 0.000 2.763 68 V HA 0.490 4.615 4.120 0.010 0.000 0.306 68 V C 0.042 176.223 176.094 0.144 0.000 1.059 68 V CA 0.054 62.412 62.300 0.097 0.000 1.138 68 V CB 1.190 33.041 31.823 0.048 0.000 0.940 68 V HN 0.401 nan 8.190 nan 0.000 0.489 69 V N 6.757 126.757 119.914 0.144 0.000 3.114 69 V HA 0.571 4.697 4.120 0.010 0.000 0.308 69 V C -1.069 175.144 176.094 0.198 0.000 1.168 69 V CA -1.011 61.390 62.300 0.170 0.000 1.015 69 V CB 2.214 34.106 31.823 0.116 0.000 1.050 69 V HN 0.969 nan 8.190 nan 0.000 0.433 70 L N 4.451 125.800 121.223 0.210 0.000 2.276 70 L HA 0.759 5.105 4.340 0.010 0.000 0.286 70 L C 0.908 177.941 176.870 0.271 0.000 1.061 70 L CA 1.266 56.253 54.840 0.244 0.000 0.807 70 L CB 1.282 43.503 42.059 0.271 0.000 1.177 70 L HN 0.759 nan 8.230 nan 0.000 0.429 71 G N 4.257 113.265 108.800 0.347 0.000 2.559 71 G HA2 0.084 4.050 3.960 0.010 0.000 0.209 71 G HA3 0.084 4.050 3.960 0.010 0.000 0.209 71 G C 0.218 175.253 174.900 0.226 0.000 1.151 71 G CA 0.051 45.354 45.100 0.338 0.000 0.824 71 G HN 0.533 nan 8.290 nan 0.000 0.543 72 K N -0.869 119.672 120.400 0.234 0.000 2.551 72 K HA 0.641 4.967 4.320 0.010 0.000 0.269 72 K C -2.045 174.649 176.600 0.156 0.000 0.949 72 K CA -0.663 55.688 56.287 0.107 0.000 0.849 72 K CB 2.149 34.596 32.500 -0.088 0.000 1.411 72 K HN 0.219 nan 8.250 nan 0.000 0.432 73 A N 2.336 125.180 122.820 0.040 0.000 2.574 73 A HA 0.547 4.873 4.320 0.010 0.000 0.297 73 A C -1.834 175.689 177.584 -0.102 0.000 1.062 73 A CA -0.731 51.233 52.037 -0.121 0.000 0.686 73 A CB 1.664 20.513 19.000 -0.252 0.000 1.285 73 A HN 0.711 nan 8.150 nan 0.000 0.403 74 E N 0.458 120.568 120.200 -0.151 0.000 2.218 74 E HA 0.561 4.917 4.350 0.010 0.000 0.263 74 E C -0.854 175.667 176.600 -0.131 0.000 0.879 74 E CA -0.817 55.540 56.400 -0.072 0.000 0.762 74 E CB 2.502 32.203 29.700 0.001 0.000 1.166 74 E HN 0.895 nan 8.360 nan 0.000 0.415 75 V N 0.086 119.961 119.914 -0.065 0.000 3.007 75 V HA 0.694 4.819 4.120 0.010 0.000 0.311 75 V C -0.811 175.244 176.094 -0.064 0.000 1.120 75 V CA -1.096 61.140 62.300 -0.106 0.000 0.980 75 V CB 2.157 33.903 31.823 -0.129 0.000 1.033 75 V HN 0.592 nan 8.190 nan 0.000 0.429 76 R N 2.082 122.505 120.500 -0.129 0.000 2.513 76 R HA 0.639 4.985 4.340 0.010 0.000 0.301 76 R C -1.809 174.420 176.300 -0.119 0.000 0.968 76 R CA -0.374 55.715 56.100 -0.017 0.000 0.872 76 R CB 2.230 32.531 30.300 0.001 0.000 1.177 76 R HN 0.712 nan 8.270 nan 0.000 0.444 77 F N 1.404 121.367 119.950 0.021 0.000 2.404 77 F HA 0.163 4.694 4.527 0.007 0.000 0.358 77 F C 1.714 177.519 175.800 0.009 0.000 1.120 77 F CA -0.339 57.673 58.000 0.020 0.000 1.144 77 F CB 1.637 40.649 39.000 0.020 0.000 1.133 77 F HN 0.589 nan 8.300 nan 0.000 0.495 78 T N -0.985 113.631 114.554 0.105 0.000 3.040 78 T HA 0.249 4.605 4.350 0.010 0.000 0.252 78 T C 0.476 175.217 174.700 0.068 0.000 1.064 78 T CA 0.232 62.370 62.100 0.063 0.000 1.110 78 T CB 0.128 68.998 68.868 0.004 0.000 0.921 78 T HN 0.377 nan 8.240 nan 0.000 0.480 79 K N 1.877 122.326 120.400 0.081 0.000 2.498 79 K HA 0.474 4.800 4.320 0.010 0.000 0.254 79 K C -3.055 173.602 176.600 0.096 0.000 0.933 79 K CA -2.215 54.115 56.287 0.072 0.000 0.806 79 K CB 2.454 34.983 32.500 0.049 0.000 1.301 79 K HN 0.034 nan 8.250 nan 0.000 0.432 80 P HA 0.096 nan 4.420 nan 0.000 0.271 80 P C -0.643 176.707 177.300 0.083 0.000 1.218 80 P CA -0.372 62.777 63.100 0.083 0.000 0.780 80 P CB 0.878 32.612 31.700 0.058 0.000 0.901 81 V N 3.424 123.396 119.914 0.097 0.000 2.483 81 V HA 0.361 4.487 4.120 0.010 0.000 0.295 81 V C 0.548 176.688 176.094 0.077 0.000 1.035 81 V CA -0.485 61.870 62.300 0.091 0.000 0.896 81 V CB 1.498 33.392 31.823 0.118 0.000 0.986 81 V HN 0.624 nan 8.190 nan 0.000 0.447 82 K N 3.807 124.242 120.400 0.059 0.000 2.207 82 K HA 0.638 4.964 4.320 0.010 0.000 0.255 82 K C -0.861 175.760 176.600 0.035 0.000 0.941 82 K CA -0.632 55.682 56.287 0.046 0.000 0.825 82 K CB 2.060 34.582 32.500 0.037 0.000 1.119 82 K HN 0.378 nan 8.250 nan 0.000 0.430 83 V N 3.154 123.082 119.914 0.025 0.000 2.644 83 V HA 0.079 4.205 4.120 0.010 0.000 0.305 83 V C 1.425 177.524 176.094 0.008 0.000 1.053 83 V CA 2.131 64.435 62.300 0.007 0.000 1.186 83 V CB 0.360 32.180 31.823 -0.004 0.000 0.895 83 V HN 1.183 nan 8.190 nan 0.000 0.490 84 G N 3.809 112.612 108.800 0.005 0.000 2.259 84 G HA2 -0.172 3.793 3.960 0.010 0.000 0.217 84 G HA3 -0.172 3.793 3.960 0.010 0.000 0.217 84 G C -0.058 174.852 174.900 0.016 0.000 1.001 84 G CA -0.018 45.087 45.100 0.008 0.000 0.627 84 G HN 0.667 nan 8.290 nan 0.000 0.501 85 D N 1.061 121.476 120.400 0.024 0.000 2.414 85 D HA 0.434 5.080 4.640 0.010 0.000 0.242 85 D C 0.413 176.734 176.300 0.033 0.000 1.129 85 D CA 0.379 54.399 54.000 0.033 0.000 0.885 85 D CB 1.158 41.985 40.800 0.045 0.000 1.198 85 D HN 0.442 nan 8.370 nan 0.000 0.437 86 K N 2.657 123.079 120.400 0.036 0.000 2.235 86 K HA 0.416 4.742 4.320 0.010 0.000 0.266 86 K C -1.085 175.545 176.600 0.049 0.000 0.980 86 K CA -0.550 55.758 56.287 0.036 0.000 0.849 86 K CB 0.584 33.102 32.500 0.029 0.000 1.098 86 K HN 0.366 nan 8.250 nan 0.000 0.445 87 L N 3.561 124.816 121.223 0.054 0.000 2.334 87 L HA 0.584 4.930 4.340 0.010 0.000 0.273 87 L C -0.782 176.125 176.870 0.061 0.000 1.013 87 L CA -1.377 53.503 54.840 0.066 0.000 0.816 87 L CB 2.087 44.186 42.059 0.067 0.000 1.278 87 L HN 0.298 nan 8.230 nan 0.000 0.431 88 V N 1.529 121.494 119.914 0.085 0.000 2.482 88 V HA 0.590 4.716 4.120 0.010 0.000 0.295 88 V C -0.036 176.117 176.094 0.098 0.000 1.026 88 V CA -0.574 61.769 62.300 0.070 0.000 0.856 88 V CB 1.681 33.541 31.823 0.061 0.000 1.001 88 V HN 0.855 nan 8.190 nan 0.000 0.424 89 A N 5.108 127.933 122.820 0.009 0.000 2.290 89 A HA 0.752 5.078 4.320 0.010 0.000 0.310 89 A C -0.112 177.421 177.584 -0.086 0.000 1.202 89 A CA -0.568 51.445 52.037 -0.041 0.000 0.837 89 A CB 0.551 19.473 19.000 -0.131 0.000 1.139 89 A HN 0.785 nan 8.150 nan 0.000 0.509 90 K N 1.746 122.127 120.400 -0.032 0.000 2.394 90 K HA 0.581 4.907 4.320 0.010 0.000 0.260 90 K C -0.692 175.786 176.600 -0.204 0.000 0.967 90 K CA -0.221 55.990 56.287 -0.127 0.000 0.855 90 K CB 2.074 34.645 32.500 0.118 0.000 1.101 90 K HN 0.727 nan 8.250 nan 0.000 0.433 91 A N 3.556 126.116 122.820 -0.432 0.000 2.318 91 A HA 0.512 4.837 4.320 0.010 0.000 0.324 91 A C -0.894 176.513 177.584 -0.294 0.000 1.170 91 A CA -0.641 51.190 52.037 -0.344 0.000 0.810 91 A CB 0.872 19.635 19.000 -0.395 0.000 1.198 91 A HN 0.697 nan 8.150 nan 0.000 0.484 92 K N 3.140 123.495 120.400 -0.076 0.000 2.427 92 K HA 0.576 4.902 4.320 0.010 0.000 0.252 92 K C -1.264 175.331 176.600 -0.009 0.000 0.931 92 K CA -0.626 55.697 56.287 0.061 0.000 0.793 92 K CB 1.288 33.914 32.500 0.210 0.000 1.211 92 K HN 0.694 nan 8.250 nan 0.000 0.426 93 I N 6.750 127.311 120.570 -0.014 0.000 2.587 93 I HA 0.013 4.188 4.170 0.010 0.000 0.284 93 I C 1.292 177.390 176.117 -0.033 0.000 1.134 93 I CA 0.211 61.484 61.300 -0.045 0.000 1.410 93 I CB 0.470 38.444 38.000 -0.043 0.000 1.392 93 I HN 0.663 nan 8.210 nan 0.000 0.545 94 I N 1.827 122.364 120.570 -0.054 0.000 4.070 94 I HA 0.365 4.541 4.170 0.010 0.000 0.328 94 I C 0.186 176.273 176.117 -0.050 0.000 1.298 94 I CA 0.191 61.465 61.300 -0.044 0.000 1.173 94 I CB 0.246 38.218 38.000 -0.046 0.000 1.051 94 I HN 0.481 nan 8.210 nan 0.000 0.409 95 E N 1.982 122.142 120.200 -0.067 0.000 2.307 95 E HA 0.229 4.585 4.350 0.010 0.000 0.280 95 E C -1.582 174.982 176.600 -0.060 0.000 0.900 95 E CA -0.469 55.896 56.400 -0.058 0.000 0.790 95 E CB 2.116 31.778 29.700 -0.064 0.000 1.261 95 E HN 0.099 nan 8.360 nan 0.000 0.405 96 D N 4.415 124.791 120.400 -0.040 0.000 2.427 96 D HA 0.233 4.878 4.640 0.010 0.000 0.226 96 D C -0.479 175.807 176.300 -0.024 0.000 1.076 96 D CA -0.366 53.612 54.000 -0.036 0.000 0.849 96 D CB 0.868 41.653 40.800 -0.026 0.000 1.052 96 D HN 0.447 nan 8.370 nan 0.000 0.515 97 L N 4.129 125.337 121.223 -0.026 0.000 3.096 97 L HA 0.352 4.698 4.340 0.010 0.000 0.247 97 L C 1.538 178.412 176.870 0.008 0.000 1.321 97 L CA -0.478 54.359 54.840 -0.005 0.000 1.044 97 L CB 0.289 42.348 42.059 0.001 0.000 1.434 97 L HN 0.665 nan 8.230 nan 0.000 0.533 98 G N 1.784 110.587 108.800 0.006 0.000 2.557 98 G HA2 -0.386 3.580 3.960 0.010 0.000 0.292 98 G HA3 -0.386 3.580 3.960 0.010 0.000 0.292 98 G C 1.111 176.024 174.900 0.020 0.000 1.162 98 G CA 0.423 45.533 45.100 0.017 0.000 0.964 98 G HN 0.449 nan 8.290 nan 0.000 0.541 99 K N 1.710 122.139 120.400 0.048 0.000 2.365 99 K HA 0.091 4.417 4.320 0.010 0.000 0.199 99 K C 1.050 177.686 176.600 0.060 0.000 1.045 99 K CA 1.367 57.698 56.287 0.074 0.000 0.962 99 K CB 0.079 32.649 32.500 0.116 0.000 0.759 99 K HN 0.608 nan 8.250 nan 0.000 0.469 100 K N 1.374 121.775 120.400 0.002 0.000 2.182 100 K HA 0.186 4.511 4.320 0.010 0.000 0.262 100 K C -0.853 175.650 176.600 -0.163 0.000 0.957 100 K CA -0.571 55.601 56.287 -0.192 0.000 0.842 100 K CB 0.908 33.307 32.500 -0.169 0.000 1.099 100 K HN -0.218 nan 8.250 nan 0.000 0.438 101 K N 4.794 125.058 120.400 -0.226 0.000 2.397 101 K HA 0.405 4.731 4.320 0.010 0.000 0.253 101 K C -0.562 175.912 176.600 -0.209 0.000 0.932 101 K CA -0.590 55.599 56.287 -0.162 0.000 0.795 101 K CB 1.773 34.201 32.500 -0.121 0.000 1.159 101 K HN 0.595 nan 8.250 nan 0.000 0.424 102 I N 2.643 123.088 120.570 -0.209 0.000 2.321 102 I HA 0.242 4.417 4.170 0.010 0.000 0.291 102 I C -0.335 175.652 176.117 -0.218 0.000 0.998 102 I CA -1.056 60.048 61.300 -0.326 0.000 1.227 102 I CB 1.470 39.260 38.000 -0.350 0.000 1.368 102 I HN 0.060 nan 8.210 nan 0.000 0.466 103 V N 6.023 125.824 119.914 -0.189 0.000 2.495 103 V HA 0.312 4.438 4.120 0.010 0.000 0.298 103 V C -0.058 176.012 176.094 -0.040 0.000 1.031 103 V CA -0.717 61.521 62.300 -0.103 0.000 0.871 103 V CB 1.858 33.617 31.823 -0.106 0.000 0.988 103 V HN 0.717 nan 8.190 nan 0.000 0.432 104 E N 3.450 123.627 120.200 -0.037 0.000 2.216 104 E HA 0.679 5.035 4.350 0.010 0.000 0.279 104 E C -1.600 174.993 176.600 -0.011 0.000 0.997 104 E CA -0.406 55.998 56.400 0.007 0.000 0.817 104 E CB 1.861 31.558 29.700 -0.004 0.000 1.096 104 E HN 0.484 nan 8.360 nan 0.000 0.393 105 V N 4.281 124.208 119.914 0.022 0.000 2.709 105 V HA 0.436 4.562 4.120 0.010 0.000 0.308 105 V C -0.630 175.430 176.094 -0.057 0.000 1.062 105 V CA -0.904 61.343 62.300 -0.090 0.000 0.901 105 V CB 2.084 33.713 31.823 -0.324 0.000 1.003 105 V HN 0.661 nan 8.190 nan 0.000 0.425 106 K N 2.544 122.894 120.400 -0.084 0.000 2.443 106 K HA 0.739 5.065 4.320 0.010 0.000 0.252 106 K C -1.570 174.882 176.600 -0.246 0.000 0.933 106 K CA -0.680 55.488 56.287 -0.200 0.000 0.792 106 K CB 2.688 35.049 32.500 -0.231 0.000 1.185 106 K HN 0.442 nan 8.250 nan 0.000 0.425 107 V N 4.054 123.782 119.914 -0.311 0.000 2.398 107 V HA 0.376 4.502 4.120 0.010 0.000 0.286 107 V C -0.986 174.930 176.094 -0.296 0.000 1.026 107 V CA -0.732 61.458 62.300 -0.183 0.000 0.868 107 V CB 0.536 32.296 31.823 -0.106 0.000 0.982 107 V HN 0.580 nan 8.190 nan 0.000 0.443 108 Y N 3.038 123.331 120.300 -0.012 0.000 2.487 108 Y HA 0.675 5.230 4.550 0.008 0.000 0.337 108 Y C 0.400 176.306 175.900 0.009 0.000 1.076 108 Y CA -1.024 57.077 58.100 0.001 0.000 1.115 108 Y CB 1.578 40.038 38.460 0.000 0.000 1.235 108 Y HN 0.489 nan 8.280 nan 0.000 0.468 109 R N 2.492 123.096 120.500 0.174 0.000 2.407 109 R HA 0.299 4.645 4.340 0.010 0.000 0.298 109 R C -0.457 175.914 176.300 0.117 0.000 1.166 109 R CA 0.073 56.240 56.100 0.112 0.000 1.006 109 R CB 0.116 30.462 30.300 0.077 0.000 1.145 109 R HN 1.023 nan 8.270 nan 0.000 0.538 110 E N 1.242 121.502 120.200 0.100 0.000 3.130 110 E HA -0.309 4.046 4.350 0.010 0.000 0.381 110 E C 0.002 176.659 176.600 0.095 0.000 1.488 110 E CA 1.556 57.996 56.400 0.067 0.000 1.362 110 E CB -0.769 28.961 29.700 0.050 0.000 1.656 110 E HN 0.612 nan 8.360 nan 0.000 0.504 111 E N 1.492 121.750 120.200 0.096 0.000 2.452 111 E HA 0.082 4.437 4.350 0.010 0.000 0.197 111 E C -0.147 176.590 176.600 0.229 0.000 1.022 111 E CA 0.451 56.929 56.400 0.129 0.000 0.890 111 E CB 0.128 29.868 29.700 0.067 0.000 0.918 111 E HN 0.311 nan 8.360 nan 0.000 0.496 112 E N 0.796 121.100 120.200 0.173 0.000 2.331 112 E HA 0.239 4.594 4.350 0.010 0.000 0.272 112 E C -0.410 176.229 176.600 0.065 0.000 1.036 112 E CA -0.322 56.148 56.400 0.116 0.000 0.864 112 E CB 1.946 31.688 29.700 0.069 0.000 1.035 112 E HN -0.225 nan 8.360 nan 0.000 0.408 113 V N 3.583 123.466 119.914 -0.051 0.000 2.461 113 V HA 0.005 4.131 4.120 0.010 0.000 0.275 113 V C 1.014 177.032 176.094 -0.125 0.000 1.047 113 V CA -0.054 62.096 62.300 -0.250 0.000 0.955 113 V CB 1.151 32.815 31.823 -0.264 0.000 0.988 113 V HN 0.717 nan 8.190 nan 0.000 0.471 114 V N 3.142 122.979 119.914 -0.128 0.000 3.621 114 V HA 0.513 4.639 4.120 0.010 0.000 0.263 114 V C 0.172 176.233 176.094 -0.055 0.000 1.272 114 V CA 0.388 62.667 62.300 -0.036 0.000 1.080 114 V CB 0.267 32.101 31.823 0.018 0.000 0.816 114 V HN 0.566 nan 8.190 nan 0.000 0.451 115 L N 1.582 122.715 121.223 -0.149 0.000 2.505 115 L HA 0.693 5.039 4.340 0.010 0.000 0.259 115 L C -1.738 175.010 176.870 -0.203 0.000 0.952 115 L CA -0.396 54.316 54.840 -0.213 0.000 0.840 115 L CB 2.328 44.225 42.059 -0.271 0.000 1.358 115 L HN 0.535 nan 8.230 nan 0.000 0.409 116 E N 3.248 123.345 120.200 -0.171 0.000 2.314 116 E HA 0.849 5.205 4.350 0.010 0.000 0.272 116 E C -0.991 175.572 176.600 -0.061 0.000 0.884 116 E CA -0.957 55.379 56.400 -0.106 0.000 0.753 116 E CB 2.577 32.223 29.700 -0.090 0.000 1.213 116 E HN 0.790 nan 8.360 nan 0.000 0.432 117 G N 1.442 110.259 108.800 0.029 0.000 2.576 117 G HA2 0.411 4.377 3.960 0.010 0.000 0.290 117 G HA3 0.411 4.377 3.960 0.010 0.000 0.290 117 G C -1.587 173.353 174.900 0.068 0.000 1.442 117 G CA -1.003 44.105 45.100 0.015 0.000 0.792 117 G HN 0.303 nan 8.290 nan 0.000 0.491 118 K N 0.175 120.516 120.400 -0.100 0.000 2.274 118 K HA 0.546 4.872 4.320 0.010 0.000 0.262 118 K C -1.539 174.909 176.600 -0.254 0.000 0.961 118 K CA -0.472 55.761 56.287 -0.091 0.000 0.833 118 K CB 1.939 34.377 32.500 -0.104 0.000 1.102 118 K HN 0.265 nan 8.250 nan 0.000 0.436 119 F N 2.382 122.218 119.950 -0.191 0.000 2.449 119 F HA 0.296 4.829 4.527 0.009 0.000 0.342 119 F C -0.498 175.177 175.800 -0.207 0.000 1.127 119 F CA -0.846 57.106 58.000 -0.080 0.000 0.975 119 F CB 0.895 39.823 39.000 -0.119 0.000 1.146 119 F HN 0.358 nan 8.300 nan 0.000 0.444 120 Y N 2.444 122.758 120.300 0.022 0.000 2.454 120 Y HA 0.442 4.997 4.550 0.009 0.000 0.345 120 Y C 0.118 175.941 175.900 -0.127 0.000 0.970 120 Y CA -1.150 56.900 58.100 -0.083 0.000 1.204 120 Y CB 0.535 38.958 38.460 -0.062 0.000 1.122 120 Y HN 0.473 nan 8.280 nan 0.000 0.514 121 C N 3.299 122.511 119.300 -0.146 0.000 2.391 121 C HA 0.620 5.085 4.460 0.010 0.000 0.339 121 C C -0.625 174.143 174.990 -0.370 0.000 1.205 121 C CA -1.417 57.525 59.018 -0.128 0.000 1.937 121 C CB -0.051 27.652 27.740 -0.062 0.000 2.341 121 C HN 0.648 nan 8.230 nan 0.000 0.516 122 Y N 0.334 120.672 120.300 0.064 0.000 2.361 122 Y HA 0.498 5.054 4.550 0.009 0.000 0.337 122 Y C -0.057 175.863 175.900 0.034 0.000 0.965 122 Y CA -0.729 57.401 58.100 0.048 0.000 1.091 122 Y CB 1.385 39.874 38.460 0.049 0.000 1.182 122 Y HN 0.408 nan 8.280 nan 0.000 0.450 123 V N 5.793 125.803 119.914 0.161 0.000 2.348 123 V HA 0.291 4.417 4.120 0.010 0.000 0.270 123 V C 0.045 176.207 176.094 0.114 0.000 1.037 123 V CA -0.621 61.742 62.300 0.106 0.000 0.872 123 V CB 0.241 32.103 31.823 0.065 0.000 1.002 123 V HN 0.583 nan 8.190 nan 0.000 0.464 124 L N 3.082 124.360 121.223 0.090 0.000 2.421 124 L HA 0.431 4.777 4.340 0.010 0.000 0.263 124 L C 1.597 178.500 176.870 0.055 0.000 1.122 124 L CA -0.431 54.448 54.840 0.066 0.000 0.804 124 L CB 0.797 42.879 42.059 0.038 0.000 1.150 124 L HN 0.574 nan 8.230 nan 0.000 0.457 125 E N 1.127 121.355 120.200 0.046 0.000 2.077 125 E HA -0.157 4.199 4.350 0.010 0.000 0.193 125 E C 0.320 176.950 176.600 0.049 0.000 0.989 125 E CA 1.496 57.922 56.400 0.043 0.000 0.800 125 E CB 0.292 30.012 29.700 0.034 0.000 0.746 125 E HN 0.409 nan 8.360 nan 0.000 0.452 126 K N -0.933 119.498 120.400 0.052 0.000 2.395 126 K HA 0.203 4.529 4.320 0.010 0.000 0.245 126 K C -1.305 175.351 176.600 0.093 0.000 1.017 126 K CA -0.935 55.397 56.287 0.075 0.000 0.852 126 K CB 0.815 33.356 32.500 0.067 0.000 1.311 126 K HN 0.125 nan 8.250 nan 0.000 0.452 127 H N 1.726 120.813 119.070 0.029 0.000 2.928 127 H HA 0.004 4.565 4.556 0.008 0.000 0.338 127 H C 0.953 176.297 175.328 0.026 0.000 1.047 127 H CA 0.833 56.899 56.048 0.030 0.000 1.435 127 H CB 1.164 30.938 29.762 0.019 0.000 1.428 127 H HN 0.384 nan 8.280 nan 0.000 0.590 128 V N 5.764 125.499 119.914 -0.299 0.000 2.546 128 V HA -0.234 3.891 4.120 0.010 0.000 0.254 128 V C 1.998 178.120 176.094 0.047 0.000 1.076 128 V CA 1.842 64.070 62.300 -0.120 0.000 1.087 128 V CB -0.351 31.366 31.823 -0.178 0.000 0.674 128 V HN 0.685 nan 8.190 nan 0.000 0.470 129 L N 0.125 121.512 121.223 0.273 0.000 2.688 129 L HA 0.274 4.620 4.340 0.010 0.000 0.234 129 L C 0.407 177.368 176.870 0.151 0.000 1.192 129 L CA -0.035 54.935 54.840 0.216 0.000 0.984 129 L CB -0.864 41.336 42.059 0.235 0.000 1.232 129 L HN 0.427 nan 8.230 nan 0.000 0.465 130 D N 0.000 120.484 120.400 0.140 0.000 6.856 130 D HA 0.000 4.646 4.640 0.010 0.000 0.175 130 D CA 0.000 54.050 54.000 0.083 0.000 0.868 130 D CB 0.000 40.829 40.800 0.048 0.000 0.688 130 D HN 0.000 nan 8.370 nan 0.000 0.683