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 3ofq_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE 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 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 Q N 2.405 122.189 119.800 -0.027 0.000 1.911 2 Q HA 0.306 4.646 4.340 -0.000 0.000 0.202 2 Q C 0.240 176.202 176.000 -0.064 0.000 0.976 2 Q CA 1.815 57.594 55.803 -0.039 0.000 0.845 2 Q CB -0.295 28.421 28.738 -0.038 0.000 0.903 2 Q HN 1.616 nan 8.270 nan 0.000 0.437 3 V N -1.228 118.638 119.914 -0.079 0.000 3.636 3 V HA -0.232 3.888 4.120 -0.000 0.000 0.518 3 V C -0.456 175.547 176.094 -0.151 0.000 0.682 3 V CA 0.035 62.266 62.300 -0.115 0.000 2.073 3 V CB -1.475 30.286 31.823 -0.103 0.000 2.488 3 V HN 0.263 nan 8.190 nan 0.000 0.513 4 I N 4.932 125.368 120.570 -0.223 0.000 2.707 4 I HA 0.649 4.819 4.170 -0.000 0.000 0.309 4 I C 0.676 176.628 176.117 -0.275 0.000 1.001 4 I CA -1.039 60.098 61.300 -0.271 0.000 1.129 4 I CB 1.756 39.513 38.000 -0.404 0.000 1.308 4 I HN 0.677 nan 8.210 nan 0.000 0.466 5 L N 3.266 124.365 121.223 -0.206 0.000 2.469 5 L HA 0.270 4.610 4.340 -0.000 0.000 0.253 5 L C 0.195 177.009 176.870 -0.094 0.000 1.143 5 L CA -0.381 54.373 54.840 -0.143 0.000 0.804 5 L CB 0.682 42.681 42.059 -0.100 0.000 1.214 5 L HN 0.495 nan 8.230 nan 0.000 0.476 6 L N -0.964 120.223 121.223 -0.059 0.000 3.128 6 L HA 0.314 4.654 4.340 -0.000 0.000 0.277 6 L C -0.124 176.738 176.870 -0.012 0.000 1.171 6 L CA 0.467 55.305 54.840 -0.004 0.000 1.008 6 L CB 0.109 42.164 42.059 -0.006 0.000 1.442 6 L HN 0.462 nan 8.230 nan 0.000 0.584 7 D N -1.230 119.148 120.400 -0.037 0.000 2.784 7 D HA 0.305 4.945 4.640 -0.000 0.000 0.256 7 D C 0.826 177.111 176.300 -0.025 0.000 1.129 7 D CA -0.164 53.819 54.000 -0.029 0.000 1.102 7 D CB 1.061 41.836 40.800 -0.042 0.000 1.330 7 D HN -0.159 nan 8.370 nan 0.000 0.626 8 K N -0.548 119.842 120.400 -0.016 0.000 2.284 8 K HA 0.363 4.683 4.320 -0.000 0.000 0.198 8 K C 0.441 177.036 176.600 -0.009 0.000 1.048 8 K CA -0.087 56.194 56.287 -0.009 0.000 0.987 8 K CB -0.175 32.326 32.500 0.002 0.000 0.800 8 K HN 0.169 nan 8.250 nan 0.000 0.486 9 V N 0.051 119.961 119.914 -0.007 0.000 3.801 9 V HA -0.274 3.846 4.120 -0.000 0.000 0.541 9 V C 1.377 177.501 176.094 0.050 0.000 0.682 9 V CA 0.248 62.554 62.300 0.009 0.000 2.105 9 V CB -1.487 30.309 31.823 -0.045 0.000 2.499 9 V HN 0.678 nan 8.190 nan 0.000 0.520 10 A N 1.763 124.645 122.820 0.105 0.000 3.343 10 A HA 0.014 4.334 4.320 -0.000 0.000 0.151 10 A C 1.156 178.786 177.584 0.076 0.000 0.831 10 A CA 1.402 53.506 52.037 0.113 0.000 1.197 10 A CB -0.437 18.668 19.000 0.175 0.000 0.961 10 A HN 1.023 nan 8.150 nan 0.000 0.538 11 N N -0.181 118.568 118.700 0.082 0.000 2.434 11 N HA 0.153 4.893 4.740 -0.000 0.000 0.196 11 N C -0.704 174.836 175.510 0.049 0.000 1.183 11 N CA 0.481 53.565 53.050 0.056 0.000 0.849 11 N CB -0.453 38.065 38.487 0.051 0.000 0.992 11 N HN 0.503 nan 8.380 nan 0.000 0.460 12 L N -3.868 117.385 121.223 0.050 0.000 2.445 12 L HA 0.818 5.158 4.340 -0.000 0.000 0.262 12 L C 0.133 177.006 176.870 0.004 0.000 0.974 12 L CA -0.971 53.887 54.840 0.030 0.000 0.822 12 L CB 1.417 43.502 42.059 0.042 0.000 1.339 12 L HN -0.008 nan 8.230 nan 0.000 0.409 13 G N 1.129 109.925 108.800 -0.006 0.000 2.728 13 G HA2 0.130 4.090 3.960 -0.000 0.000 0.686 13 G HA3 0.130 4.090 3.960 -0.000 0.000 0.686 13 G C -0.441 174.451 174.900 -0.013 0.000 1.337 13 G CA -0.292 44.796 45.100 -0.021 0.000 0.861 13 G HN 1.017 nan 8.290 nan 0.000 0.597 14 S N 2.531 118.222 115.700 -0.015 0.000 2.524 14 S HA 0.518 4.988 4.470 -0.000 0.000 0.227 14 S C 0.323 174.918 174.600 -0.009 0.000 1.304 14 S CA -0.607 57.588 58.200 -0.008 0.000 1.185 14 S CB 0.757 63.954 63.200 -0.004 0.000 1.104 14 S HN 1.553 nan 8.310 nan 0.000 0.475 15 L N 1.717 122.934 121.223 -0.010 0.000 3.592 15 L HA -0.203 4.136 4.340 -0.000 0.000 0.633 15 L C 0.986 177.858 176.870 0.004 0.000 1.071 15 L CA 1.328 56.166 54.840 -0.004 0.000 1.090 15 L CB -2.495 39.564 42.059 0.000 0.000 1.328 15 L HN 1.146 nan 8.230 nan 0.000 0.786 16 G N 0.713 109.511 108.800 -0.003 0.000 2.368 16 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.290 16 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.290 16 G C -0.039 174.855 174.900 -0.010 0.000 1.098 16 G CA 0.232 45.338 45.100 0.011 0.000 1.073 16 G HN 0.632 nan 8.290 nan 0.000 0.511 17 D N -0.792 119.583 120.400 -0.042 0.000 2.414 17 D HA 0.517 5.157 4.640 -0.000 0.000 0.241 17 D C 0.343 176.600 176.300 -0.071 0.000 1.008 17 D CA -0.498 53.477 54.000 -0.042 0.000 1.001 17 D CB 1.041 41.823 40.800 -0.030 0.000 1.277 17 D HN 0.254 nan 8.370 nan 0.000 0.538 18 Q N 1.514 121.279 119.800 -0.058 0.000 2.636 18 Q HA 0.411 4.751 4.340 -0.000 0.000 0.233 18 Q C -0.928 175.043 176.000 -0.049 0.000 1.143 18 Q CA -0.558 55.205 55.803 -0.067 0.000 0.969 18 Q CB 0.412 29.115 28.738 -0.058 0.000 1.185 18 Q HN 0.383 nan 8.270 nan 0.000 0.546 19 V N 0.438 120.320 119.914 -0.053 0.000 2.716 19 V HA 0.464 4.584 4.120 -0.000 0.000 0.304 19 V C -0.266 175.806 176.094 -0.035 0.000 1.053 19 V CA -0.917 61.361 62.300 -0.036 0.000 0.984 19 V CB 1.710 33.514 31.823 -0.032 0.000 1.021 19 V HN 0.701 nan 8.190 nan 0.000 0.467 20 N N 2.097 120.786 118.700 -0.018 0.000 2.439 20 N HA 0.468 5.208 4.740 -0.000 0.000 0.249 20 N C -0.974 174.539 175.510 0.004 0.000 1.003 20 N CA -0.323 52.721 53.050 -0.011 0.000 0.942 20 N CB 1.655 40.139 38.487 -0.004 0.000 1.115 20 N HN 0.718 nan 8.380 nan 0.000 0.505 21 V N 3.253 123.169 119.914 0.003 0.000 3.166 21 V HA 0.455 4.575 4.120 -0.000 0.000 0.317 21 V C -0.507 175.614 176.094 0.044 0.000 1.136 21 V CA -0.774 61.548 62.300 0.037 0.000 1.035 21 V CB 1.949 33.789 31.823 0.028 0.000 1.110 21 V HN 0.678 nan 8.190 nan 0.000 0.450 22 K N 2.362 122.808 120.400 0.077 0.000 2.107 22 K HA 0.665 4.985 4.320 -0.000 0.000 0.251 22 K C 0.345 176.989 176.600 0.072 0.000 1.012 22 K CA 0.120 56.445 56.287 0.064 0.000 0.920 22 K CB 1.008 33.544 32.500 0.061 0.000 1.033 22 K HN 0.662 nan 8.250 nan 0.000 0.478 23 A N 1.097 123.949 122.820 0.053 0.000 2.268 23 A HA 0.120 4.440 4.320 -0.000 0.000 0.221 23 A C 1.116 178.739 177.584 0.066 0.000 1.287 23 A CA 0.705 52.771 52.037 0.048 0.000 0.902 23 A CB -1.003 18.015 19.000 0.031 0.000 0.877 23 A HN 0.927 nan 8.150 nan 0.000 0.487 24 G N -1.756 107.104 108.800 0.099 0.000 2.732 24 G HA2 0.108 4.068 3.960 -0.000 0.000 0.206 24 G HA3 0.108 4.068 3.960 -0.000 0.000 0.206 24 G C 1.221 176.240 174.900 0.197 0.000 1.253 24 G CA 0.596 45.762 45.100 0.111 0.000 0.796 24 G HN 0.224 nan 8.290 nan 0.000 0.616 25 Y N 2.299 122.633 120.300 0.056 0.000 2.170 25 Y HA -0.177 4.373 4.550 0.000 0.000 0.274 25 Y C 1.513 177.507 175.900 0.156 0.000 1.253 25 Y CA 0.702 58.865 58.100 0.105 0.000 1.133 25 Y CB -0.729 37.782 38.460 0.085 0.000 0.941 25 Y HN 0.270 nan 8.280 nan 0.000 0.518 26 A N -1.184 121.774 122.820 0.229 0.000 2.325 26 A HA 0.687 5.007 4.320 -0.000 0.000 0.333 26 A C 0.811 178.448 177.584 0.087 0.000 1.155 26 A CA 0.111 52.201 52.037 0.088 0.000 0.814 26 A CB 1.156 20.145 19.000 -0.018 0.000 1.206 26 A HN 0.332 nan 8.150 nan 0.000 0.482 27 R N -0.041 120.497 120.500 0.062 0.000 3.408 27 R HA -0.134 4.206 4.340 -0.000 0.000 0.494 27 R C 0.048 176.394 176.300 0.077 0.000 0.800 27 R CA 2.098 58.229 56.100 0.053 0.000 1.331 27 R CB -2.287 28.039 30.300 0.043 0.000 2.035 27 R HN 0.942 nan 8.270 nan 0.000 0.464 28 N N -2.612 116.164 118.700 0.127 0.000 1.952 28 N HA 0.172 4.912 4.740 -0.000 0.000 0.228 28 N C -0.059 175.610 175.510 0.266 0.000 1.398 28 N CA 0.588 53.729 53.050 0.151 0.000 0.817 28 N CB 0.478 39.041 38.487 0.126 0.000 1.101 28 N HN 0.081 nan 8.380 nan 0.000 0.498 29 F N 0.299 120.293 119.950 0.073 0.000 1.826 29 F HA 0.326 4.853 4.527 0.000 0.000 0.231 29 F C 0.891 176.724 175.800 0.054 0.000 1.252 29 F CA -0.078 57.975 58.000 0.088 0.000 1.294 29 F CB -0.439 38.665 39.000 0.173 0.000 1.951 29 F HN -0.260 nan 8.300 nan 0.000 0.188 30 L N 0.722 121.901 121.223 -0.073 0.000 2.034 30 L HA -0.266 4.074 4.340 -0.000 0.000 0.217 30 L C 2.035 178.781 176.870 -0.208 0.000 1.077 30 L CA 1.833 56.508 54.840 -0.275 0.000 0.769 30 L CB -1.213 40.708 42.059 -0.230 0.000 0.890 30 L HN 0.203 nan 8.230 nan 0.000 0.435 31 V N -0.313 119.542 119.914 -0.098 0.000 2.251 31 V HA -0.098 4.022 4.120 -0.000 0.000 0.237 31 V C -0.402 175.653 176.094 -0.065 0.000 1.040 31 V CA 1.558 63.816 62.300 -0.071 0.000 1.005 31 V CB -1.494 30.312 31.823 -0.029 0.000 0.645 31 V HN 0.285 nan 8.190 nan 0.000 0.458 32 P HA -0.141 nan 4.420 nan 0.000 0.227 32 P C 0.938 178.212 177.300 -0.042 0.000 1.145 32 P CA 1.161 64.253 63.100 -0.013 0.000 0.769 32 P CB -0.019 31.699 31.700 0.029 0.000 0.769 33 Q N -0.475 119.253 119.800 -0.120 0.000 2.182 33 Q HA 0.375 4.715 4.340 -0.000 0.000 0.270 33 Q C 0.620 176.510 176.000 -0.182 0.000 0.861 33 Q CA -0.281 55.414 55.803 -0.181 0.000 1.098 33 Q CB -1.002 27.502 28.738 -0.391 0.000 1.188 33 Q HN 0.069 nan 8.270 nan 0.000 0.464 34 G N 1.828 110.559 108.800 -0.116 0.000 2.385 34 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.284 34 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.284 34 G C 0.544 175.374 174.900 -0.115 0.000 0.899 34 G CA 0.766 45.813 45.100 -0.088 0.000 1.204 34 G HN 0.305 nan 8.290 nan 0.000 0.486 35 K N -0.798 119.504 120.400 -0.165 0.000 2.412 35 K HA 0.584 4.904 4.320 -0.000 0.000 0.202 35 K C 0.823 177.333 176.600 -0.150 0.000 1.102 35 K CA 0.883 57.063 56.287 -0.178 0.000 1.027 35 K CB 1.173 33.501 32.500 -0.286 0.000 0.931 35 K HN 1.270 nan 8.250 nan 0.000 0.557 36 A N 0.103 122.840 122.820 -0.137 0.000 2.489 36 A HA 0.458 4.778 4.320 -0.000 0.000 0.293 36 A C -1.817 175.691 177.584 -0.127 0.000 1.004 36 A CA -0.562 51.390 52.037 -0.141 0.000 0.626 36 A CB 0.897 19.795 19.000 -0.171 0.000 1.345 36 A HN -0.119 nan 8.150 nan 0.000 0.447 37 V N 0.748 120.564 119.914 -0.163 0.000 2.769 37 V HA 0.792 4.912 4.120 -0.000 0.000 0.312 37 V C -2.710 173.299 176.094 -0.141 0.000 1.061 37 V CA -2.441 59.776 62.300 -0.137 0.000 0.931 37 V CB 2.340 34.067 31.823 -0.159 0.000 1.010 37 V HN 0.723 nan 8.190 nan 0.000 0.433 38 P HA 0.218 nan 4.420 nan 0.000 0.271 38 P C -0.473 176.781 177.300 -0.076 0.000 1.233 38 P CA -0.007 63.051 63.100 -0.069 0.000 0.764 38 P CB 0.749 32.427 31.700 -0.037 0.000 0.825 39 A N 3.353 126.123 122.820 -0.082 0.000 3.152 39 A HA 0.045 4.365 4.320 -0.000 0.000 0.280 39 A C 1.364 178.928 177.584 -0.034 0.000 2.009 39 A CA 0.400 52.392 52.037 -0.075 0.000 1.494 39 A CB -1.399 17.561 19.000 -0.068 0.000 0.941 39 A HN 0.593 nan 8.150 nan 0.000 0.601 40 T N -1.882 112.661 114.554 -0.019 0.000 3.215 40 T HA 0.087 4.437 4.350 -0.000 0.000 0.254 40 T C 1.119 175.831 174.700 0.021 0.000 1.149 40 T CA 0.565 62.668 62.100 0.005 0.000 1.042 40 T CB -0.470 68.408 68.868 0.015 0.000 0.966 40 T HN 0.759 nan 8.240 nan 0.000 0.534 41 K N 0.184 120.598 120.400 0.023 0.000 7.382 41 K HA -0.377 3.943 4.320 -0.000 0.000 0.476 41 K C 1.551 178.192 176.600 0.069 0.000 0.371 41 K CA 2.060 58.371 56.287 0.040 0.000 1.942 41 K CB -1.501 31.016 32.500 0.028 0.000 0.717 41 K HN 0.425 nan 8.250 nan 0.000 0.835 42 K N 0.929 121.366 120.400 0.062 0.000 2.077 42 K HA -0.260 4.060 4.320 -0.000 0.000 0.213 42 K C 1.489 178.172 176.600 0.137 0.000 1.051 42 K CA 2.380 58.713 56.287 0.076 0.000 0.929 42 K CB -0.118 32.416 32.500 0.055 0.000 0.715 42 K HN 0.271 nan 8.250 nan 0.000 0.451 43 N N 1.259 120.054 118.700 0.158 0.000 2.173 43 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 43 N C 1.956 177.681 175.510 0.359 0.000 1.025 43 N CA 1.437 54.667 53.050 0.300 0.000 0.852 43 N CB -0.515 38.098 38.487 0.210 0.000 0.998 43 N HN 0.509 nan 8.380 nan 0.000 0.427 44 I N -0.053 120.617 120.570 0.167 0.000 2.381 44 I HA -0.262 3.908 4.170 -0.000 0.000 0.255 44 I C 2.081 178.306 176.117 0.181 0.000 1.140 44 I CA 1.695 63.075 61.300 0.134 0.000 1.404 44 I CB -0.127 37.904 38.000 0.052 0.000 1.075 44 I HN -0.044 nan 8.210 nan 0.000 0.433 45 E N 1.741 122.052 120.200 0.185 0.000 2.008 45 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 45 E C 1.466 178.193 176.600 0.212 0.000 0.986 45 E CA 1.302 57.800 56.400 0.165 0.000 0.807 45 E CB -0.463 29.321 29.700 0.141 0.000 0.766 45 E HN 0.587 nan 8.360 nan 0.000 0.450 46 F N -0.173 119.828 119.950 0.086 0.000 2.763 46 F HA 0.128 4.655 4.527 -0.000 0.000 0.309 46 F C -0.089 175.603 175.800 -0.180 0.000 1.267 46 F CA 0.095 58.071 58.000 -0.039 0.000 1.417 46 F CB -0.081 38.874 39.000 -0.075 0.000 1.223 46 F HN 0.063 nan 8.300 nan 0.000 0.539 47 F N -1.623 118.261 119.950 -0.110 0.000 2.072 47 F HA 0.022 4.549 4.527 -0.000 0.000 0.284 47 F C 1.991 177.722 175.800 -0.114 0.000 0.941 47 F CA -0.160 57.745 58.000 -0.159 0.000 1.151 47 F CB -0.447 38.506 39.000 -0.078 0.000 1.308 47 F HN -0.205 nan 8.300 nan 0.000 0.677 48 E N 1.712 121.994 120.200 0.136 0.000 2.077 48 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 48 E C 2.146 178.753 176.600 0.011 0.000 0.989 48 E CA 1.405 57.841 56.400 0.060 0.000 0.800 48 E CB -0.220 29.514 29.700 0.056 0.000 0.746 48 E HN 0.324 nan 8.360 nan 0.000 0.452 49 A N 1.212 124.032 122.820 0.001 0.000 1.892 49 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 49 A C 2.349 179.886 177.584 -0.078 0.000 1.188 49 A CA 2.193 54.215 52.037 -0.024 0.000 0.631 49 A CB -0.603 18.397 19.000 0.000 0.000 0.822 49 A HN 0.210 nan 8.150 nan 0.000 0.447 50 R N -0.523 119.875 120.500 -0.170 0.000 2.081 50 R HA -0.022 4.318 4.340 -0.000 0.000 0.235 50 R C 2.296 178.530 176.300 -0.111 0.000 1.131 50 R CA 1.499 57.474 56.100 -0.210 0.000 0.960 50 R CB -0.302 29.765 30.300 -0.390 0.000 0.856 50 R HN 0.545 nan 8.270 nan 0.000 0.436 51 R N -0.877 119.584 120.500 -0.065 0.000 2.249 51 R HA -0.093 4.247 4.340 -0.000 0.000 0.230 51 R C 1.448 177.733 176.300 -0.025 0.000 1.121 51 R CA 1.177 57.260 56.100 -0.028 0.000 0.997 51 R CB -0.011 30.289 30.300 0.001 0.000 0.867 51 R HN 0.250 nan 8.270 nan 0.000 0.465 52 A N -0.392 122.410 122.820 -0.030 0.000 2.287 52 A HA 0.063 4.383 4.320 -0.000 0.000 0.214 52 A C 1.582 179.150 177.584 -0.025 0.000 1.228 52 A CA -0.306 51.719 52.037 -0.020 0.000 0.939 52 A CB 0.335 19.329 19.000 -0.010 0.000 0.992 52 A HN 0.084 nan 8.150 nan 0.000 0.502 53 E N 0.784 120.958 120.200 -0.042 0.000 2.179 53 E HA -0.064 4.286 4.350 -0.000 0.000 0.236 53 E C 1.760 178.337 176.600 -0.039 0.000 0.843 53 E CA 1.319 57.694 56.400 -0.041 0.000 1.245 53 E CB -0.356 29.308 29.700 -0.061 0.000 1.113 53 E HN 0.401 nan 8.360 nan 0.000 0.548 54 L N 0.971 122.163 121.223 -0.053 0.000 2.351 54 L HA -0.115 4.225 4.340 -0.000 0.000 0.220 54 L C 2.132 178.982 176.870 -0.033 0.000 1.127 54 L CA 1.831 56.645 54.840 -0.042 0.000 0.786 54 L CB -1.213 40.813 42.059 -0.055 0.000 0.914 54 L HN 0.217 nan 8.230 nan 0.000 0.443 55 E N 1.516 121.695 120.200 -0.034 0.000 1.996 55 E HA -0.120 4.230 4.350 -0.000 0.000 0.197 55 E C 2.130 178.722 176.600 -0.014 0.000 1.002 55 E CA 1.688 58.074 56.400 -0.023 0.000 0.840 55 E CB -0.517 29.169 29.700 -0.023 0.000 0.786 55 E HN 0.422 nan 8.360 nan 0.000 0.469 56 A N -0.050 122.763 122.820 -0.012 0.000 2.235 56 A HA -0.003 4.317 4.320 -0.000 0.000 0.208 56 A C 1.675 179.255 177.584 -0.006 0.000 1.172 56 A CA 1.192 53.225 52.037 -0.007 0.000 0.786 56 A CB -0.516 18.481 19.000 -0.005 0.000 0.804 56 A HN 0.315 nan 8.150 nan 0.000 0.479 57 K N -1.341 119.053 120.400 -0.009 0.000 2.444 57 K HA 0.227 4.547 4.320 -0.000 0.000 0.193 57 K C 0.874 177.471 176.600 -0.006 0.000 1.024 57 K CA 0.793 57.075 56.287 -0.008 0.000 1.077 57 K CB -0.072 32.422 32.500 -0.010 0.000 0.833 57 K HN 0.213 nan 8.250 nan 0.000 0.517 58 L N 0.096 121.316 121.223 -0.005 0.000 2.433 58 L HA 0.415 4.755 4.340 -0.000 0.000 0.200 58 L C 2.244 179.116 176.870 0.004 0.000 1.059 58 L CA 1.311 56.151 54.840 -0.001 0.000 0.835 58 L CB -0.835 41.223 42.059 -0.001 0.000 1.076 58 L HN 0.238 nan 8.230 nan 0.000 0.481 59 A N -0.614 122.209 122.820 0.004 0.000 1.978 59 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 59 A C 0.833 178.421 177.584 0.007 0.000 1.170 59 A CA 1.401 53.443 52.037 0.008 0.000 0.636 59 A CB -0.411 18.593 19.000 0.006 0.000 0.810 59 A HN 0.362 nan 8.150 nan 0.000 0.448 60 E N -1.542 118.660 120.200 0.003 0.000 2.969 60 E HA 0.468 4.818 4.350 -0.000 0.000 0.213 60 E C -0.062 176.538 176.600 -0.000 0.000 1.107 60 E CA 0.273 56.674 56.400 0.002 0.000 1.007 60 E CB 1.120 30.821 29.700 0.002 0.000 1.326 60 E HN 0.197 nan 8.360 nan 0.000 0.432 61 V N 0.920 120.833 119.914 -0.001 0.000 5.311 61 V HA -0.041 4.079 4.120 -0.000 0.000 0.119 61 V C -0.448 175.642 176.094 -0.008 0.000 1.232 61 V CA 0.580 62.877 62.300 -0.004 0.000 0.820 61 V CB -0.488 31.333 31.823 -0.003 0.000 0.965 61 V HN 0.363 nan 8.190 nan 0.000 0.675 62 L N 1.038 122.257 121.223 -0.006 0.000 2.577 62 L HA 0.794 5.134 4.340 -0.000 0.000 0.225 62 L C 2.190 179.054 176.870 -0.011 0.000 1.053 62 L CA 1.692 56.524 54.840 -0.015 0.000 0.866 62 L CB -1.018 41.035 42.059 -0.009 0.000 1.132 62 L HN 0.247 nan 8.230 nan 0.000 0.486 63 A N 0.549 123.375 122.820 0.010 0.000 2.248 63 A HA 0.383 4.703 4.320 -0.000 0.000 0.210 63 A C 2.206 179.800 177.584 0.016 0.000 1.174 63 A CA 1.209 53.262 52.037 0.028 0.000 0.750 63 A CB -0.670 18.349 19.000 0.030 0.000 0.780 63 A HN 0.498 nan 8.150 nan 0.000 0.478 64 A N -0.910 121.910 122.820 0.001 0.000 2.169 64 A HA 0.510 4.830 4.320 -0.000 0.000 0.210 64 A C 2.142 179.718 177.584 -0.013 0.000 1.168 64 A CA 0.956 52.993 52.037 -0.001 0.000 0.813 64 A CB -0.512 18.487 19.000 -0.001 0.000 0.861 64 A HN 0.914 nan 8.150 nan 0.000 0.481 65 A N 0.573 123.372 122.820 -0.035 0.000 2.139 65 A HA -0.203 4.117 4.320 -0.000 0.000 0.221 65 A C 1.064 178.618 177.584 -0.050 0.000 1.159 65 A CA 0.996 52.997 52.037 -0.060 0.000 0.662 65 A CB -1.214 17.716 19.000 -0.118 0.000 0.796 65 A HN 0.710 nan 8.150 nan 0.000 0.463 66 N N -0.254 118.431 118.700 -0.025 0.000 3.044 66 N HA -0.037 4.703 4.740 -0.000 0.000 0.308 66 N C 0.015 175.536 175.510 0.018 0.000 1.097 66 N CA 0.170 53.227 53.050 0.011 0.000 0.828 66 N CB -0.677 37.825 38.487 0.024 0.000 0.968 66 N HN 1.425 nan 8.380 nan 0.000 0.623 67 A N 1.334 124.162 122.820 0.013 0.000 2.435 67 A HA -0.159 4.161 4.320 -0.000 0.000 0.686 67 A C 0.286 177.887 177.584 0.028 0.000 0.138 67 A CA -0.130 51.931 52.037 0.039 0.000 0.024 67 A CB -0.161 18.887 19.000 0.080 0.000 3.974 67 A HN 0.692 nan 8.150 nan 0.000 0.548 68 R N 2.181 122.707 120.500 0.042 0.000 4.164 68 R HA 0.391 4.731 4.340 -0.000 0.000 0.195 68 R C 1.049 177.389 176.300 0.068 0.000 1.712 68 R CA 0.728 56.859 56.100 0.052 0.000 1.457 68 R CB -0.952 29.391 30.300 0.072 0.000 1.387 68 R HN 1.468 nan 8.270 nan 0.000 0.785 69 A N 2.109 124.962 122.820 0.055 0.000 2.302 69 A HA 0.069 4.389 4.320 -0.000 0.000 0.219 69 A C 1.137 178.747 177.584 0.043 0.000 1.243 69 A CA 0.130 52.201 52.037 0.056 0.000 0.856 69 A CB 0.098 19.126 19.000 0.047 0.000 0.893 69 A HN 0.548 nan 8.150 nan 0.000 0.491 70 E N 0.181 120.406 120.200 0.040 0.000 2.206 70 E HA 0.013 4.363 4.350 -0.000 0.000 0.195 70 E C -0.141 176.479 176.600 0.033 0.000 0.935 70 E CA 0.637 57.055 56.400 0.031 0.000 0.875 70 E CB 0.016 29.730 29.700 0.023 0.000 0.841 70 E HN 0.454 nan 8.360 nan 0.000 0.477 71 K N 0.993 121.418 120.400 0.041 0.000 2.403 71 K HA 0.256 4.576 4.320 -0.000 0.000 0.235 71 K C 0.192 176.824 176.600 0.054 0.000 1.142 71 K CA 0.045 56.355 56.287 0.040 0.000 1.114 71 K CB 0.810 33.331 32.500 0.036 0.000 1.777 71 K HN -0.015 nan 8.250 nan 0.000 0.424 72 I N -0.888 119.713 120.570 0.051 0.000 4.161 72 I HA 0.032 4.202 4.170 -0.000 0.000 0.401 72 I C 0.569 176.714 176.117 0.048 0.000 0.994 72 I CA 0.320 61.657 61.300 0.062 0.000 1.238 72 I CB 0.014 38.066 38.000 0.088 0.000 2.804 72 I HN 0.296 nan 8.210 nan 0.000 0.839 73 N N 2.292 121.014 118.700 0.037 0.000 2.022 73 N HA -0.002 4.738 4.740 -0.000 0.000 0.195 73 N C 1.705 177.230 175.510 0.025 0.000 1.063 73 N CA 2.357 55.423 53.050 0.028 0.000 0.851 73 N CB -0.177 38.323 38.487 0.022 0.000 1.050 73 N HN 0.372 nan 8.380 nan 0.000 0.425 74 A N -0.486 122.347 122.820 0.022 0.000 2.250 74 A HA 0.240 4.560 4.320 -0.000 0.000 0.208 74 A C 0.626 178.224 177.584 0.024 0.000 1.254 74 A CA 0.252 52.301 52.037 0.020 0.000 0.858 74 A CB -0.756 18.253 19.000 0.016 0.000 0.820 74 A HN 0.412 nan 8.150 nan 0.000 0.484 75 L N -2.265 118.976 121.223 0.031 0.000 5.088 75 L HA -0.266 4.074 4.340 -0.000 0.000 0.053 75 L C 0.499 177.389 176.870 0.033 0.000 3.354 75 L CA 2.102 56.964 54.840 0.038 0.000 1.329 75 L CB -0.802 41.279 42.059 0.037 0.000 3.096 75 L HN 0.511 nan 8.230 nan 0.000 0.972 76 E N -0.239 119.977 120.200 0.027 0.000 2.482 76 E HA 0.078 4.428 4.350 -0.000 0.000 0.251 76 E C -0.742 175.866 176.600 0.013 0.000 1.151 76 E CA 0.634 57.044 56.400 0.017 0.000 0.547 76 E CB 0.057 29.765 29.700 0.013 0.000 1.084 76 E HN 0.693 nan 8.360 nan 0.000 0.417 77 T N -1.313 113.248 114.554 0.013 0.000 2.905 77 T HA 0.153 4.503 4.350 -0.000 0.000 0.299 77 T C 0.827 175.530 174.700 0.006 0.000 1.024 77 T CA -0.357 61.751 62.100 0.013 0.000 1.151 77 T CB 0.773 69.648 68.868 0.012 0.000 0.987 77 T HN 0.081 nan 8.240 nan 0.000 0.535 78 V N 4.924 124.842 119.914 0.007 0.000 2.585 78 V HA 0.295 4.415 4.120 -0.000 0.000 0.296 78 V C 1.583 177.674 176.094 -0.004 0.000 1.035 78 V CA 0.843 63.141 62.300 -0.003 0.000 1.084 78 V CB 0.880 32.701 31.823 -0.004 0.000 0.953 78 V HN 1.252 nan 8.190 nan 0.000 0.483 79 T N 1.540 116.088 114.554 -0.011 0.000 3.192 79 T HA 0.307 4.657 4.350 -0.000 0.000 0.295 79 T C -0.185 174.507 174.700 -0.013 0.000 0.947 79 T CA -0.184 61.910 62.100 -0.009 0.000 0.916 79 T CB 0.050 68.913 68.868 -0.008 0.000 1.169 79 T HN 0.261 nan 8.240 nan 0.000 0.540 80 I N 3.022 123.581 120.570 -0.019 0.000 2.437 80 I HA 0.729 4.899 4.170 -0.000 0.000 0.298 80 I C 0.422 176.527 176.117 -0.020 0.000 0.984 80 I CA -1.904 59.384 61.300 -0.021 0.000 1.214 80 I CB 0.972 38.955 38.000 -0.028 0.000 1.365 80 I HN 0.354 nan 8.210 nan 0.000 0.469 81 A N 4.895 127.705 122.820 -0.016 0.000 2.581 81 A HA 0.064 4.384 4.320 -0.000 0.000 0.257 81 A C 1.134 178.709 177.584 -0.014 0.000 1.022 81 A CA 1.315 53.344 52.037 -0.012 0.000 0.812 81 A CB -0.337 18.656 19.000 -0.012 0.000 0.918 81 A HN 0.899 nan 8.150 nan 0.000 0.516 82 S N 2.174 117.868 115.700 -0.009 0.000 2.506 82 S HA 0.203 4.673 4.470 -0.000 0.000 0.230 82 S C 0.737 175.344 174.600 0.012 0.000 1.066 82 S CA 0.961 59.155 58.200 -0.011 0.000 0.940 82 S CB -0.465 62.726 63.200 -0.016 0.000 0.818 82 S HN 1.191 nan 8.310 nan 0.000 0.518 83 K N -1.264 119.148 120.400 0.019 0.000 2.217 83 K HA -0.143 4.177 4.320 -0.000 0.000 0.777 83 K C -0.103 176.530 176.600 0.055 0.000 2.546 83 K CA 0.413 56.722 56.287 0.036 0.000 1.648 83 K CB -1.382 31.142 32.500 0.040 0.000 2.776 83 K HN 0.373 nan 8.250 nan 0.000 0.158 84 A N 1.021 123.884 122.820 0.073 0.000 1.826 84 A HA 0.745 5.065 4.320 -0.000 0.000 0.178 84 A C 0.829 178.494 177.584 0.135 0.000 1.903 84 A CA 1.288 53.374 52.037 0.081 0.000 1.555 84 A CB -0.283 18.750 19.000 0.055 0.000 1.241 84 A HN 2.194 nan 8.150 nan 0.000 0.769 85 G N 0.488 109.364 108.800 0.126 0.000 2.795 85 G HA2 0.222 4.182 3.960 -0.000 0.000 0.664 85 G HA3 0.222 4.182 3.960 -0.000 0.000 0.664 85 G C 0.015 174.996 174.900 0.134 0.000 1.381 85 G CA 0.602 45.815 45.100 0.189 0.000 0.853 85 G HN 2.326 nan 8.290 nan 0.000 0.545 86 D N -0.155 120.337 120.400 0.154 0.000 2.793 86 D HA -0.259 4.381 4.640 -0.000 0.000 0.228 86 D C 0.543 176.850 176.300 0.012 0.000 1.168 86 D CA 1.779 55.810 54.000 0.052 0.000 0.650 86 D CB -1.082 39.680 40.800 -0.062 0.000 1.052 86 D HN 1.647 nan 8.370 nan 0.000 0.420 87 E N -1.788 118.430 120.200 0.030 0.000 2.230 87 E HA -0.155 4.195 4.350 -0.000 0.000 0.206 87 E C 0.758 177.360 176.600 0.003 0.000 1.309 87 E CA 1.351 57.760 56.400 0.016 0.000 0.697 87 E CB -1.596 28.111 29.700 0.011 0.000 1.146 87 E HN 0.885 nan 8.360 nan 0.000 0.363 88 G N -0.417 108.387 108.800 0.006 0.000 2.667 88 G HA2 0.097 4.057 3.960 -0.000 0.000 0.081 88 G HA3 0.097 4.057 3.960 -0.000 0.000 0.081 88 G C 0.421 175.324 174.900 0.006 0.000 1.105 88 G CA -0.007 45.090 45.100 -0.004 0.000 1.326 88 G HN 0.015 nan 8.290 nan 0.000 0.603 89 K N -0.325 120.069 120.400 -0.009 0.000 2.074 89 K HA 0.566 4.886 4.320 -0.000 0.000 0.214 89 K C 1.174 177.791 176.600 0.028 0.000 1.029 89 K CA 0.330 56.622 56.287 0.009 0.000 0.966 89 K CB -0.636 31.863 32.500 -0.002 0.000 0.945 89 K HN 0.349 nan 8.250 nan 0.000 0.453 90 L N -3.024 118.209 121.223 0.016 0.000 3.236 90 L HA 0.265 4.605 4.340 -0.000 0.000 0.225 90 L C 0.025 176.953 176.870 0.097 0.000 1.995 90 L CA -0.413 54.476 54.840 0.081 0.000 2.089 90 L CB 0.930 43.034 42.059 0.074 0.000 2.074 90 L HN 0.164 nan 8.230 nan 0.000 0.567 91 F N -1.350 118.602 119.950 0.004 0.000 2.637 91 F HA 0.483 5.010 4.527 -0.000 0.000 0.342 91 F C 0.501 176.303 175.800 0.004 0.000 0.822 91 F CA 0.433 58.435 58.000 0.004 0.000 1.046 91 F CB 1.560 40.561 39.000 0.001 0.000 0.921 91 F HN 0.435 nan 8.300 nan 0.000 0.649 92 G N -0.269 108.637 108.800 0.177 0.000 2.435 92 G HA2 0.363 4.323 3.960 -0.000 0.000 0.228 92 G HA3 0.363 4.323 3.960 -0.000 0.000 0.228 92 G C -1.485 173.456 174.900 0.068 0.000 1.198 92 G CA -0.043 45.120 45.100 0.106 0.000 0.948 92 G HN 0.213 nan 8.290 nan 0.000 0.487 93 S N 0.496 116.227 115.700 0.052 0.000 2.433 93 S HA 0.538 5.008 4.470 -0.000 0.000 0.310 93 S C 1.077 175.692 174.600 0.024 0.000 1.097 93 S CA -0.749 57.471 58.200 0.032 0.000 1.103 93 S CB 1.343 64.559 63.200 0.027 0.000 0.992 93 S HN 0.501 nan 8.310 nan 0.000 0.469 94 I N 2.146 122.724 120.570 0.014 0.000 2.439 94 I HA 0.140 4.309 4.170 -0.000 0.000 0.251 94 I C 1.749 177.867 176.117 0.002 0.000 1.139 94 I CA 1.683 62.985 61.300 0.004 0.000 1.438 94 I CB -1.955 36.041 38.000 -0.005 0.000 1.085 94 I HN 1.048 nan 8.210 nan 0.000 0.427 95 G N 1.257 110.059 108.800 0.003 0.000 2.460 95 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.208 95 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.208 95 G C 0.330 175.231 174.900 0.002 0.000 1.185 95 G CA 0.076 45.178 45.100 0.004 0.000 1.262 95 G HN 0.219 nan 8.290 nan 0.000 0.522 96 T N -1.498 113.056 114.554 -0.001 0.000 3.278 96 T HA 0.753 5.103 4.350 -0.000 0.000 0.246 96 T C -0.001 174.692 174.700 -0.012 0.000 1.281 96 T CA 0.085 62.183 62.100 -0.002 0.000 1.281 96 T CB 0.144 69.013 68.868 0.001 0.000 1.064 96 T HN 0.823 nan 8.240 nan 0.000 0.628 97 R N 0.937 121.427 120.500 -0.017 0.000 4.963 97 R HA 0.280 4.620 4.340 -0.000 0.000 0.301 97 R C -2.074 174.210 176.300 -0.027 0.000 0.836 97 R CA -0.282 55.802 56.100 -0.026 0.000 1.344 97 R CB 0.355 30.640 30.300 -0.024 0.000 1.336 97 R HN 0.330 nan 8.270 nan 0.000 0.587 98 D N 4.128 124.506 120.400 -0.037 0.000 3.531 98 D HA 0.048 4.688 4.640 -0.000 0.000 0.125 98 D C -0.582 175.679 176.300 -0.065 0.000 0.874 98 D CA 0.134 54.108 54.000 -0.043 0.000 2.008 98 D CB 0.197 40.977 40.800 -0.032 0.000 0.489 98 D HN 0.290 nan 8.370 nan 0.000 0.904 99 I N -0.517 120.012 120.570 -0.069 0.000 2.487 99 I HA 0.285 4.455 4.170 -0.000 0.000 0.303 99 I C 0.211 176.288 176.117 -0.067 0.000 0.757 99 I CA 0.063 61.310 61.300 -0.089 0.000 2.695 99 I CB -0.602 37.353 38.000 -0.074 0.000 1.661 99 I HN 0.201 nan 8.210 nan 0.000 0.486 100 A N 2.449 125.236 122.820 -0.055 0.000 2.582 100 A HA 0.333 4.653 4.320 -0.000 0.000 0.336 100 A C -0.648 176.903 177.584 -0.056 0.000 1.445 100 A CA -0.095 51.916 52.037 -0.043 0.000 0.997 100 A CB -0.456 18.526 19.000 -0.031 0.000 1.148 100 A HN 0.332 nan 8.150 nan 0.000 0.514 101 D N 3.044 123.418 120.400 -0.044 0.000 2.380 101 D HA 0.527 5.167 4.640 -0.000 0.000 0.230 101 D C 0.954 177.233 176.300 -0.035 0.000 1.154 101 D CA 0.426 54.400 54.000 -0.043 0.000 0.859 101 D CB 1.308 42.087 40.800 -0.035 0.000 1.045 101 D HN 0.514 nan 8.370 nan 0.000 0.495 102 A N 3.007 125.802 122.820 -0.041 0.000 3.155 102 A HA -0.020 4.300 4.320 -0.000 0.000 0.161 102 A C 1.315 178.885 177.584 -0.023 0.000 1.282 102 A CA 0.959 52.977 52.037 -0.030 0.000 1.112 102 A CB -0.710 18.269 19.000 -0.036 0.000 1.427 102 A HN 0.634 nan 8.150 nan 0.000 0.696 103 V N -2.943 116.958 119.914 -0.021 0.000 3.350 103 V HA 0.281 4.401 4.120 -0.000 0.000 0.354 103 V C 0.848 176.930 176.094 -0.020 0.000 1.257 103 V CA 0.791 63.081 62.300 -0.017 0.000 1.323 103 V CB -1.405 30.410 31.823 -0.013 0.000 1.201 103 V HN 0.881 nan 8.190 nan 0.000 0.447 104 T N -0.144 114.395 114.554 -0.025 0.000 8.413 104 T HA -0.239 4.111 4.350 -0.000 0.000 0.334 104 T C 0.467 175.152 174.700 -0.025 0.000 1.928 104 T CA 1.863 63.947 62.100 -0.026 0.000 2.815 104 T CB -1.143 67.712 68.868 -0.022 0.000 2.611 104 T HN 1.997 nan 8.240 nan 0.000 1.239 105 A N -0.986 121.819 122.820 -0.024 0.000 2.521 105 A HA 0.787 5.107 4.320 -0.000 0.000 0.298 105 A C -0.405 177.168 177.584 -0.019 0.000 1.044 105 A CA 0.358 52.382 52.037 -0.021 0.000 0.911 105 A CB 0.645 19.635 19.000 -0.017 0.000 1.376 105 A HN 1.373 nan 8.150 nan 0.000 0.392 106 A N 0.785 123.594 122.820 -0.020 0.000 2.524 106 A HA 0.847 5.167 4.320 -0.000 0.000 0.303 106 A C 1.163 178.739 177.584 -0.014 0.000 1.195 106 A CA 0.224 52.252 52.037 -0.016 0.000 0.651 106 A CB -0.259 18.730 19.000 -0.017 0.000 1.323 106 A HN 2.190 nan 8.150 nan 0.000 0.479 107 G N -0.446 108.348 108.800 -0.010 0.000 2.475 107 G HA2 0.129 4.089 3.960 -0.000 0.000 0.220 107 G HA3 0.129 4.089 3.960 -0.000 0.000 0.220 107 G C 0.903 175.798 174.900 -0.008 0.000 1.125 107 G CA 1.825 46.920 45.100 -0.007 0.000 0.755 107 G HN 1.897 nan 8.290 nan 0.000 0.565 108 V N -2.424 117.482 119.914 -0.014 0.000 2.953 108 V HA 0.779 4.899 4.120 -0.000 0.000 0.304 108 V C 0.062 176.137 176.094 -0.031 0.000 1.073 108 V CA -0.701 61.586 62.300 -0.022 0.000 1.064 108 V CB 1.820 33.622 31.823 -0.035 0.000 1.047 108 V HN 0.117 nan 8.190 nan 0.000 0.478 109 E N 1.637 121.815 120.200 -0.036 0.000 3.489 109 E HA 0.731 5.081 4.350 -0.000 0.000 0.155 109 E C -0.941 175.632 176.600 -0.044 0.000 0.892 109 E CA 0.373 56.754 56.400 -0.032 0.000 0.997 109 E CB 1.542 31.232 29.700 -0.016 0.000 1.900 109 E HN 1.240 nan 8.360 nan 0.000 0.372 110 V N -1.201 118.695 119.914 -0.029 0.000 2.498 110 V HA 0.960 5.080 4.120 -0.000 0.000 0.283 110 V C -0.409 175.675 176.094 -0.016 0.000 1.015 110 V CA 0.066 62.349 62.300 -0.028 0.000 0.867 110 V CB 0.527 32.336 31.823 -0.023 0.000 1.025 110 V HN 0.658 nan 8.190 nan 0.000 0.441 111 A N 5.460 128.271 122.820 -0.016 0.000 3.141 111 A HA 0.856 5.176 4.320 -0.000 0.000 0.187 111 A C 0.163 177.745 177.584 -0.003 0.000 1.089 111 A CA -0.437 51.599 52.037 -0.001 0.000 1.284 111 A CB 0.868 19.877 19.000 0.014 0.000 1.762 111 A HN 0.706 nan 8.150 nan 0.000 0.626 112 K N -0.753 119.653 120.400 0.009 0.000 2.270 112 K HA 0.534 4.854 4.320 -0.000 0.000 0.248 112 K C -0.280 176.331 176.600 0.018 0.000 1.076 112 K CA -0.482 55.812 56.287 0.011 0.000 0.957 112 K CB 0.811 33.320 32.500 0.016 0.000 1.400 112 K HN 0.267 nan 8.250 nan 0.000 0.573 113 S N 2.101 117.815 115.700 0.024 0.000 3.544 113 S HA 0.009 4.479 4.470 -0.000 0.000 0.227 113 S C 0.634 175.273 174.600 0.064 0.000 1.387 113 S CA 0.196 58.416 58.200 0.033 0.000 1.182 113 S CB -0.739 62.477 63.200 0.027 0.000 1.243 113 S HN 0.405 nan 8.310 nan 0.000 0.467 114 E N 0.849 121.108 120.200 0.098 0.000 2.160 114 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 114 E C 1.067 177.795 176.600 0.213 0.000 0.991 114 E CA 0.688 57.191 56.400 0.172 0.000 0.810 114 E CB -0.092 29.794 29.700 0.310 0.000 0.742 114 E HN 0.609 nan 8.360 nan 0.000 0.466 115 V N 0.117 120.146 119.914 0.193 0.000 3.319 115 V HA 0.227 4.347 4.120 -0.000 0.000 0.303 115 V C 0.244 176.407 176.094 0.114 0.000 1.094 115 V CA -0.656 61.753 62.300 0.182 0.000 1.106 115 V CB 1.053 32.949 31.823 0.122 0.000 1.099 115 V HN 0.171 nan 8.190 nan 0.000 0.476 116 R N 1.630 122.198 120.500 0.113 0.000 3.076 116 R HA 0.965 5.305 4.340 -0.000 0.000 0.239 116 R C -1.578 174.777 176.300 0.093 0.000 1.392 116 R CA -1.127 55.027 56.100 0.089 0.000 1.044 116 R CB 1.558 31.907 30.300 0.083 0.000 1.389 116 R HN 0.640 nan 8.270 nan 0.000 0.498 117 L N -0.502 120.771 121.223 0.083 0.000 3.657 117 L HA 0.201 4.541 4.340 -0.000 0.000 0.264 117 L C -2.311 174.599 176.870 0.066 0.000 0.988 117 L CA -1.266 53.629 54.840 0.091 0.000 1.245 117 L CB 2.588 44.706 42.059 0.099 0.000 1.965 117 L HN 0.578 nan 8.230 nan 0.000 0.626 118 P HA -0.100 nan 4.420 nan 0.000 0.223 118 P C -0.045 177.277 177.300 0.035 0.000 1.140 118 P CA 1.284 64.408 63.100 0.040 0.000 0.783 118 P CB 0.167 31.886 31.700 0.031 0.000 0.759 119 N N -2.402 116.323 118.700 0.042 0.000 3.002 119 N HA 0.508 5.248 4.740 -0.000 0.000 0.331 119 N C 0.260 175.793 175.510 0.037 0.000 1.384 119 N CA -0.557 52.515 53.050 0.036 0.000 0.780 119 N CB 0.302 38.809 38.487 0.034 0.000 1.492 119 N HN -0.277 nan 8.380 nan 0.000 0.608 120 G N -0.234 108.584 108.800 0.031 0.000 3.458 120 G HA2 0.412 4.372 3.960 -0.000 0.000 0.256 120 G HA3 0.412 4.372 3.960 -0.000 0.000 0.256 120 G C -0.765 174.155 174.900 0.032 0.000 0.938 120 G CA -0.141 44.976 45.100 0.029 0.000 1.890 120 G HN 0.486 nan 8.290 nan 0.000 0.639 121 V N 0.701 120.638 119.914 0.039 0.000 3.519 121 V HA -0.180 3.940 4.120 -0.000 0.000 0.431 121 V C 0.466 176.590 176.094 0.049 0.000 0.674 121 V CA -0.503 61.820 62.300 0.038 0.000 1.895 121 V CB -1.738 30.102 31.823 0.029 0.000 2.350 121 V HN 0.594 nan 8.190 nan 0.000 0.488 122 L N 4.928 126.200 121.223 0.081 0.000 2.452 122 L HA 0.471 4.811 4.340 -0.000 0.000 0.267 122 L C 1.381 178.317 176.870 0.109 0.000 1.188 122 L CA 0.267 55.181 54.840 0.123 0.000 0.821 122 L CB 0.645 42.846 42.059 0.238 0.000 1.102 122 L HN 0.668 nan 8.230 nan 0.000 0.470 123 R N -0.729 119.838 120.500 0.112 0.000 2.526 123 R HA 0.115 4.455 4.340 -0.000 0.000 0.346 123 R C -0.231 176.124 176.300 0.091 0.000 0.926 123 R CA -0.235 55.913 56.100 0.080 0.000 1.147 123 R CB 0.434 30.758 30.300 0.041 0.000 1.629 123 R HN 0.519 nan 8.270 nan 0.000 0.516 124 T N 3.602 118.220 114.554 0.108 0.000 2.708 124 T HA -0.034 4.316 4.350 -0.000 0.000 0.271 124 T C 0.602 175.355 174.700 0.088 0.000 0.985 124 T CA 0.695 62.837 62.100 0.070 0.000 1.229 124 T CB 0.408 69.298 68.868 0.037 0.000 0.934 124 T HN 0.233 nan 8.240 nan 0.000 0.522 125 T N 2.176 116.766 114.554 0.060 0.000 2.751 125 T HA 0.477 4.827 4.350 -0.000 0.000 0.279 125 T C 1.171 175.902 174.700 0.051 0.000 0.941 125 T CA -0.173 61.963 62.100 0.059 0.000 1.192 125 T CB 0.591 69.483 68.868 0.040 0.000 0.883 125 T HN 0.748 nan 8.240 nan 0.000 0.534 126 G N 2.708 111.550 108.800 0.069 0.000 3.858 126 G HA2 0.316 4.276 3.960 -0.000 0.000 0.114 126 G HA3 0.316 4.276 3.960 -0.000 0.000 0.114 126 G C -0.715 174.223 174.900 0.063 0.000 1.120 126 G CA -0.269 44.860 45.100 0.048 0.000 1.226 126 G HN 0.756 nan 8.290 nan 0.000 0.471 127 E N -0.998 119.244 120.200 0.069 0.000 2.454 127 E HA 0.619 4.969 4.350 -0.000 0.000 0.279 127 E C -1.959 174.696 176.600 0.092 0.000 1.029 127 E CA -0.770 55.679 56.400 0.081 0.000 0.831 127 E CB 2.140 31.858 29.700 0.029 0.000 1.405 127 E HN 0.332 nan 8.360 nan 0.000 0.463 128 H N 1.256 120.337 119.070 0.017 0.000 3.240 128 H HA 0.141 4.697 4.556 -0.000 0.000 0.329 128 H C -1.277 174.067 175.328 0.028 0.000 1.024 128 H CA -0.251 55.810 56.048 0.022 0.000 1.487 128 H CB 1.653 31.429 29.762 0.023 0.000 1.909 128 H HN 0.430 nan 8.280 nan 0.000 0.465 129 E N 2.729 122.970 120.200 0.068 0.000 2.434 129 E HA 0.103 4.453 4.350 -0.000 0.000 0.243 129 E C 0.911 177.570 176.600 0.100 0.000 1.250 129 E CA -0.339 56.105 56.400 0.073 0.000 1.568 129 E CB 0.336 30.055 29.700 0.031 0.000 1.435 129 E HN 0.422 nan 8.360 nan 0.000 0.432 130 V N -1.282 118.729 119.914 0.161 0.000 3.747 130 V HA 0.311 4.431 4.120 -0.000 0.000 0.299 130 V C 0.451 176.642 176.094 0.162 0.000 1.103 130 V CA -0.563 61.839 62.300 0.171 0.000 1.154 130 V CB 1.023 32.965 31.823 0.198 0.000 1.127 130 V HN 0.277 nan 8.190 nan 0.000 0.482 131 S N 0.781 116.588 115.700 0.178 0.000 2.568 131 S HA 0.844 5.314 4.470 -0.000 0.000 0.293 131 S C -0.967 173.789 174.600 0.259 0.000 1.089 131 S CA -0.568 57.766 58.200 0.225 0.000 0.945 131 S CB 1.848 65.186 63.200 0.231 0.000 1.077 131 S HN 1.638 nan 8.310 nan 0.000 0.485 132 F N 0.568 120.573 119.950 0.092 0.000 2.599 132 F HA 0.806 5.333 4.527 -0.000 0.000 0.311 132 F C -1.253 174.510 175.800 -0.062 0.000 1.076 132 F CA -0.639 57.374 58.000 0.022 0.000 0.937 132 F CB 1.906 40.920 39.000 0.023 0.000 1.282 132 F HN 0.644 nan 8.300 nan 0.000 0.460 133 Q N 2.588 121.828 119.800 -0.934 0.000 2.375 133 Q HA 0.681 5.021 4.340 -0.000 0.000 0.271 133 Q C -0.826 174.595 176.000 -0.965 0.000 1.074 133 Q CA -0.448 54.757 55.803 -0.995 0.000 0.808 133 Q CB 2.403 30.857 28.738 -0.474 0.000 1.327 133 Q HN 0.723 nan 8.270 nan 0.000 0.441 134 V N 1.987 121.489 119.914 -0.687 0.000 3.623 134 V HA 0.251 4.371 4.120 -0.000 0.000 0.283 134 V C -0.701 175.356 176.094 -0.062 0.000 1.643 134 V CA 0.269 62.436 62.300 -0.221 0.000 1.121 134 V CB 0.501 32.342 31.823 0.029 0.000 0.933 134 V HN 0.899 nan 8.190 nan 0.000 0.420 135 H N -1.040 117.866 119.070 -0.273 0.000 4.172 135 H HA 0.388 4.944 4.556 -0.000 0.000 0.403 135 H C -0.253 174.947 175.328 -0.214 0.000 1.417 135 H CA 0.436 56.374 56.048 -0.184 0.000 0.995 135 H CB 1.405 31.091 29.762 -0.127 0.000 1.285 135 H HN -0.023 nan 8.280 nan 0.000 0.811 136 S N -0.068 115.529 115.700 -0.172 0.000 2.664 136 S HA 0.189 4.659 4.470 -0.000 0.000 0.245 136 S C 0.068 174.674 174.600 0.010 0.000 1.019 136 S CA -0.059 58.056 58.200 -0.142 0.000 0.996 136 S CB 0.455 63.541 63.200 -0.192 0.000 0.878 136 S HN 0.434 nan 8.310 nan 0.000 0.493 137 E N -0.484 119.729 120.200 0.021 0.000 2.624 137 E HA 0.149 4.499 4.350 -0.000 0.000 0.192 137 E C -0.234 176.422 176.600 0.093 0.000 0.961 137 E CA 0.011 56.478 56.400 0.110 0.000 1.632 137 E CB 0.498 30.270 29.700 0.121 0.000 2.082 137 E HN 0.106 nan 8.360 nan 0.000 1.040 138 V N 2.266 122.116 119.914 -0.106 0.000 2.811 138 V HA 0.227 4.347 4.120 -0.000 0.000 0.302 138 V C -0.294 175.533 176.094 -0.444 0.000 1.063 138 V CA 0.641 62.861 62.300 -0.134 0.000 1.088 138 V CB 0.282 32.005 31.823 -0.167 0.000 0.982 138 V HN 0.057 nan 8.190 nan 0.000 0.485 139 F N 0.352 120.259 119.950 -0.070 0.000 3.305 139 F HA 0.873 5.400 4.527 -0.000 0.000 0.330 139 F C 0.171 176.022 175.800 0.086 0.000 1.233 139 F CA -0.256 57.712 58.000 -0.052 0.000 0.962 139 F CB 1.327 40.319 39.000 -0.014 0.000 1.540 139 F HN 0.598 nan 8.300 nan 0.000 0.524 140 A N 0.323 123.364 122.820 0.367 0.000 2.612 140 A HA 0.829 5.149 4.320 -0.000 0.000 0.293 140 A C -1.934 175.772 177.584 0.203 0.000 1.075 140 A CA -0.842 51.373 52.037 0.297 0.000 0.680 140 A CB 1.922 21.154 19.000 0.386 0.000 1.279 140 A HN 0.630 nan 8.150 nan 0.000 0.411 141 K N 0.883 121.371 120.400 0.147 0.000 2.690 141 K HA 0.520 4.840 4.320 -0.000 0.000 0.264 141 K C -0.580 176.069 176.600 0.083 0.000 1.040 141 K CA -0.410 55.939 56.287 0.102 0.000 0.946 141 K CB 1.865 34.409 32.500 0.074 0.000 1.268 141 K HN 0.984 nan 8.250 nan 0.000 0.473 142 V N 0.150 120.114 119.914 0.083 0.000 3.528 142 V HA 0.688 4.808 4.120 -0.000 0.000 0.301 142 V C 0.070 176.207 176.094 0.072 0.000 1.332 142 V CA -0.629 61.712 62.300 0.068 0.000 1.004 142 V CB 1.047 32.905 31.823 0.059 0.000 1.222 142 V HN 0.744 nan 8.190 nan 0.000 0.478 143 I N -1.871 118.739 120.570 0.067 0.000 3.747 143 I HA 0.968 5.138 4.170 -0.000 0.000 0.292 143 I C -0.667 175.494 176.117 0.073 0.000 1.173 143 I CA -0.565 60.781 61.300 0.076 0.000 1.233 143 I CB 1.460 39.491 38.000 0.051 0.000 1.254 143 I HN 0.899 nan 8.210 nan 0.000 0.419 144 V N -1.870 118.080 119.914 0.060 0.000 3.225 144 V HA 0.653 4.773 4.120 -0.000 0.000 0.298 144 V C -1.633 174.482 176.094 0.035 0.000 1.674 144 V CA -0.638 61.687 62.300 0.042 0.000 1.015 144 V CB 1.048 32.899 31.823 0.046 0.000 1.104 144 V HN 1.102 nan 8.190 nan 0.000 0.482 145 N N -1.361 117.355 118.700 0.026 0.000 2.927 145 N HA 0.845 5.585 4.740 -0.000 0.000 0.248 145 N C -1.287 174.236 175.510 0.022 0.000 1.443 145 N CA 0.204 53.267 53.050 0.023 0.000 0.870 145 N CB 2.291 40.787 38.487 0.015 0.000 1.444 145 N HN 1.630 nan 8.380 nan 0.000 0.519 146 V N -1.241 118.686 119.914 0.021 0.000 3.141 146 V HA 0.842 4.962 4.120 -0.000 0.000 0.312 146 V C 0.400 176.505 176.094 0.019 0.000 1.157 146 V CA -0.123 62.191 62.300 0.022 0.000 1.041 146 V CB 1.239 33.079 31.823 0.028 0.000 1.071 146 V HN 0.719 nan 8.190 nan 0.000 0.441 147 V N -3.802 116.124 119.914 0.021 0.000 3.163 147 V HA 0.844 4.964 4.120 -0.000 0.000 0.217 147 V C 0.661 176.769 176.094 0.023 0.000 1.540 147 V CA 0.532 62.843 62.300 0.018 0.000 1.205 147 V CB -0.229 31.602 31.823 0.013 0.000 1.110 147 V HN 3.044 nan 8.190 nan 0.000 0.482 148 A N 0.935 123.773 122.820 0.031 0.000 2.189 148 A HA -0.012 4.308 4.320 -0.000 0.000 0.563 148 A C -0.231 177.376 177.584 0.039 0.000 0.534 148 A CA 0.639 52.702 52.037 0.043 0.000 0.372 148 A CB -1.877 17.148 19.000 0.041 0.000 3.240 148 A HN 0.941 nan 8.150 nan 0.000 0.455 149 E N 0.000 120.227 120.200 0.046 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.413 56.400 0.022 0.000 0.976 149 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440