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 2qbi_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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 Q N 1.901 121.705 119.800 0.007 0.000 2.042 2 Q HA 0.361 4.701 4.340 0.000 0.000 0.194 2 Q C 0.391 176.386 176.000 -0.007 0.000 0.978 2 Q CA 1.196 57.002 55.803 0.005 0.000 0.828 2 Q CB 0.080 28.822 28.738 0.007 0.000 0.901 2 Q HN 1.339 nan 8.270 nan 0.000 0.461 3 V N -0.449 119.458 119.914 -0.013 0.000 3.676 3 V HA -0.230 3.890 4.120 0.000 0.000 0.524 3 V C -0.513 175.564 176.094 -0.028 0.000 0.682 3 V CA -0.276 62.008 62.300 -0.027 0.000 2.082 3 V CB -0.816 30.983 31.823 -0.040 0.000 2.492 3 V HN 0.204 nan 8.190 nan 0.000 0.515 4 I N 5.290 125.842 120.570 -0.030 0.000 2.519 4 I HA 0.481 4.651 4.170 0.000 0.000 0.287 4 I C 1.153 177.244 176.117 -0.042 0.000 1.047 4 I CA 0.222 61.507 61.300 -0.024 0.000 1.381 4 I CB 0.972 38.964 38.000 -0.012 0.000 1.417 4 I HN 0.789 nan 8.210 nan 0.000 0.540 5 L N 4.394 125.595 121.223 -0.036 0.000 2.498 5 L HA 0.080 4.420 4.340 0.000 0.000 0.159 5 L C 0.991 177.830 176.870 -0.051 0.000 0.961 5 L CA 0.440 55.249 54.840 -0.052 0.000 1.333 5 L CB -0.093 41.944 42.059 -0.037 0.000 1.855 5 L HN 0.597 nan 8.230 nan 0.000 0.451 6 L N -3.302 117.892 121.223 -0.048 0.000 5.542 6 L HA 0.128 4.468 4.340 0.000 0.000 0.566 6 L C -0.562 176.286 176.870 -0.036 0.000 0.655 6 L CA 0.477 55.292 54.840 -0.042 0.000 2.390 6 L CB 0.197 42.219 42.059 -0.062 0.000 2.032 6 L HN 0.703 nan 8.230 nan 0.000 0.577 7 D N -2.058 118.318 120.400 -0.040 0.000 4.604 7 D HA 0.175 4.815 4.640 0.000 0.000 0.312 7 D C 0.603 176.893 176.300 -0.017 0.000 1.721 7 D CA 0.220 54.202 54.000 -0.030 0.000 0.977 7 D CB 0.411 41.185 40.800 -0.043 0.000 1.490 7 D HN -0.111 nan 8.370 nan 0.000 0.681 8 K N 0.111 120.504 120.400 -0.011 0.000 1.993 8 K HA 0.208 4.528 4.320 0.000 0.000 0.220 8 K C -0.473 176.139 176.600 0.020 0.000 1.028 8 K CA 1.394 57.687 56.287 0.010 0.000 0.994 8 K CB -0.367 32.146 32.500 0.022 0.000 0.788 8 K HN 0.332 nan 8.250 nan 0.000 0.445 9 V N 0.317 120.255 119.914 0.041 0.000 3.480 9 V HA -0.213 3.907 4.120 0.000 0.000 0.494 9 V C 0.772 176.923 176.094 0.095 0.000 0.682 9 V CA 0.336 62.682 62.300 0.077 0.000 2.039 9 V CB -1.976 29.861 31.823 0.023 0.000 2.474 9 V HN 0.797 nan 8.190 nan 0.000 0.505 10 A N 4.469 127.370 122.820 0.135 0.000 3.318 10 A HA -0.082 4.238 4.320 0.000 0.000 0.190 10 A C 1.122 178.759 177.584 0.089 0.000 0.667 10 A CA 1.619 53.719 52.037 0.106 0.000 1.280 10 A CB -0.446 18.621 19.000 0.111 0.000 0.837 10 A HN 1.182 nan 8.150 nan 0.000 0.494 11 N N 0.123 118.874 118.700 0.086 0.000 2.719 11 N HA 0.204 4.944 4.740 0.000 0.000 0.207 11 N C 0.089 175.647 175.510 0.080 0.000 1.551 11 N CA 1.125 54.216 53.050 0.069 0.000 0.914 11 N CB -0.561 37.958 38.487 0.054 0.000 1.215 11 N HN 0.564 nan 8.380 nan 0.000 0.480 12 L N -6.379 114.896 121.223 0.086 0.000 3.722 12 L HA 0.442 4.782 4.340 0.000 0.000 0.383 12 L C 0.107 177.007 176.870 0.051 0.000 1.308 12 L CA -0.746 54.140 54.840 0.076 0.000 1.117 12 L CB -0.133 41.994 42.059 0.113 0.000 1.361 12 L HN -0.099 nan 8.230 nan 0.000 0.591 13 G N -1.022 107.805 108.800 0.044 0.000 2.552 13 G HA2 0.560 4.520 3.960 0.000 0.000 0.324 13 G HA3 0.560 4.520 3.960 0.000 0.000 0.324 13 G C 0.026 174.937 174.900 0.018 0.000 1.217 13 G CA 0.062 45.177 45.100 0.024 0.000 0.989 13 G HN 0.235 nan 8.290 nan 0.000 0.490 14 S N -0.977 114.729 115.700 0.009 0.000 3.676 14 S HA 0.021 4.491 4.470 0.000 0.000 0.126 14 S C 0.228 174.832 174.600 0.005 0.000 0.826 14 S CA -0.135 58.070 58.200 0.009 0.000 1.177 14 S CB -0.526 62.680 63.200 0.010 0.000 1.034 14 S HN 1.339 nan 8.310 nan 0.000 0.679 15 L N 1.527 122.750 121.223 0.000 0.000 3.713 15 L HA -0.045 4.295 4.340 0.000 0.000 0.499 15 L C 0.281 177.153 176.870 0.003 0.000 1.281 15 L CA 1.948 56.787 54.840 -0.001 0.000 0.796 15 L CB -1.860 40.201 42.059 0.003 0.000 1.535 15 L HN 1.243 nan 8.230 nan 0.000 0.851 16 G N 0.997 109.797 108.800 -0.001 0.000 2.662 16 G HA2 0.082 4.042 3.960 0.000 0.000 0.558 16 G HA3 0.082 4.042 3.960 0.000 0.000 0.558 16 G C -0.598 174.308 174.900 0.010 0.000 1.081 16 G CA -0.093 45.012 45.100 0.008 0.000 1.261 16 G HN 0.601 nan 8.290 nan 0.000 0.559 17 D N 0.133 120.535 120.400 0.004 0.000 2.738 17 D HA 0.263 4.903 4.640 0.000 0.000 0.218 17 D C 0.082 176.384 176.300 0.003 0.000 1.345 17 D CA -0.405 53.599 54.000 0.007 0.000 0.943 17 D CB 1.227 42.031 40.800 0.008 0.000 1.514 17 D HN 0.396 nan 8.370 nan 0.000 0.585 18 Q N 2.927 122.732 119.800 0.008 0.000 2.409 18 Q HA 0.309 4.649 4.340 0.000 0.000 0.240 18 Q C -0.805 175.200 176.000 0.008 0.000 1.226 18 Q CA -0.208 55.598 55.803 0.006 0.000 0.895 18 Q CB 0.213 28.958 28.738 0.012 0.000 1.491 18 Q HN 0.390 nan 8.270 nan 0.000 0.509 19 V N 1.557 121.474 119.914 0.005 0.000 2.495 19 V HA 0.431 4.551 4.120 0.000 0.000 0.298 19 V C -0.025 176.078 176.094 0.016 0.000 1.031 19 V CA -1.316 60.992 62.300 0.014 0.000 0.871 19 V CB 1.589 33.423 31.823 0.019 0.000 0.988 19 V HN 0.613 nan 8.190 nan 0.000 0.432 20 N N 2.210 120.924 118.700 0.023 0.000 2.458 20 N HA 0.352 5.092 4.740 0.000 0.000 0.258 20 N C -0.842 174.695 175.510 0.045 0.000 1.219 20 N CA 0.439 53.506 53.050 0.028 0.000 0.902 20 N CB 1.587 40.090 38.487 0.026 0.000 1.076 20 N HN 0.858 nan 8.380 nan 0.000 0.455 21 V N 2.859 122.804 119.914 0.053 0.000 3.167 21 V HA 0.252 4.372 4.120 0.000 0.000 0.293 21 V C -0.969 175.183 176.094 0.096 0.000 1.379 21 V CA -1.027 61.330 62.300 0.096 0.000 1.019 21 V CB 1.788 33.686 31.823 0.125 0.000 1.115 21 V HN 0.695 nan 8.190 nan 0.000 0.442 22 K N 3.060 123.533 120.400 0.123 0.000 2.518 22 K HA 0.220 4.540 4.320 0.000 0.000 0.276 22 K C 1.201 177.866 176.600 0.108 0.000 0.974 22 K CA 0.541 56.889 56.287 0.102 0.000 0.986 22 K CB 0.555 33.113 32.500 0.096 0.000 0.901 22 K HN 0.900 nan 8.250 nan 0.000 0.497 23 A N 2.960 125.823 122.820 0.072 0.000 2.121 23 A HA -0.059 4.261 4.320 0.000 0.000 0.218 23 A C 2.045 179.677 177.584 0.081 0.000 1.154 23 A CA 1.612 53.685 52.037 0.060 0.000 0.679 23 A CB -0.587 18.436 19.000 0.038 0.000 0.795 23 A HN 0.932 nan 8.150 nan 0.000 0.458 24 G N -1.636 107.223 108.800 0.099 0.000 2.394 24 G HA2 -0.203 3.757 3.960 0.000 0.000 0.214 24 G HA3 -0.203 3.757 3.960 0.000 0.000 0.214 24 G C 1.431 176.447 174.900 0.193 0.000 1.176 24 G CA 0.938 46.103 45.100 0.108 0.000 0.786 24 G HN 0.458 nan 8.290 nan 0.000 0.533 25 Y N 2.231 122.562 120.300 0.052 0.000 2.569 25 Y HA 0.342 4.892 4.550 0.000 0.000 0.293 25 Y C 1.393 177.364 175.900 0.118 0.000 1.144 25 Y CA -0.293 57.861 58.100 0.090 0.000 1.321 25 Y CB -0.632 37.874 38.460 0.077 0.000 0.982 25 Y HN 0.256 nan 8.280 nan 0.000 0.558 26 A N -0.665 122.251 122.820 0.159 0.000 2.313 26 A HA 0.672 4.992 4.320 0.000 0.000 0.323 26 A C 0.478 178.099 177.584 0.062 0.000 1.133 26 A CA -0.608 51.455 52.037 0.043 0.000 0.847 26 A CB 0.805 19.809 19.000 0.007 0.000 1.308 26 A HN 0.169 nan 8.150 nan 0.000 0.475 27 R N -0.370 120.145 120.500 0.024 0.000 3.722 27 R HA -0.200 4.140 4.340 0.000 0.000 0.284 27 R C -0.012 176.322 176.300 0.058 0.000 1.165 27 R CA 1.680 57.795 56.100 0.027 0.000 0.779 27 R CB -2.284 28.029 30.300 0.022 0.000 1.179 27 R HN 0.911 nan 8.270 nan 0.000 0.491 28 N N -3.208 115.552 118.700 0.100 0.000 1.863 28 N HA 0.101 4.841 4.740 0.000 0.000 0.226 28 N C 0.083 175.760 175.510 0.279 0.000 1.421 28 N CA 0.485 53.626 53.050 0.151 0.000 0.746 28 N CB 0.593 39.168 38.487 0.147 0.000 1.059 28 N HN 0.109 nan 8.380 nan 0.000 0.518 29 F N -0.122 119.851 119.950 0.038 0.000 1.713 29 F HA 0.249 4.776 4.527 0.000 0.000 0.255 29 F C 0.167 175.940 175.800 -0.045 0.000 1.240 29 F CA -0.093 57.930 58.000 0.038 0.000 1.298 29 F CB -0.315 38.772 39.000 0.145 0.000 1.971 29 F HN -0.227 nan 8.300 nan 0.000 0.169 30 L N 1.236 122.353 121.223 -0.176 0.000 2.263 30 L HA -0.111 4.229 4.340 0.000 0.000 0.216 30 L C 0.882 177.580 176.870 -0.287 0.000 1.111 30 L CA 1.280 55.886 54.840 -0.391 0.000 0.773 30 L CB -0.731 41.057 42.059 -0.452 0.000 0.906 30 L HN 0.156 nan 8.230 nan 0.000 0.439 31 V N -3.318 116.486 119.914 -0.183 0.000 5.546 31 V HA 0.320 4.441 4.120 0.000 0.000 0.279 31 V C -2.023 173.998 176.094 -0.121 0.000 1.521 31 V CA -1.275 60.945 62.300 -0.133 0.000 0.732 31 V CB -0.689 31.085 31.823 -0.081 0.000 1.397 31 V HN -0.147 nan 8.190 nan 0.000 0.420 32 P HA -0.205 nan 4.420 nan 0.000 0.018 32 P C -0.060 177.196 177.300 -0.074 0.000 0.546 32 P CA 1.836 64.906 63.100 -0.050 0.000 1.029 32 P CB -0.444 31.250 31.700 -0.011 0.000 1.889 33 Q N -0.995 118.735 119.800 -0.116 0.000 1.617 33 Q HA 0.188 4.528 4.340 0.000 0.000 0.139 33 Q C 0.511 176.416 176.000 -0.158 0.000 0.662 33 Q CA 0.752 56.465 55.803 -0.150 0.000 0.642 33 Q CB -0.190 28.379 28.738 -0.282 0.000 1.060 33 Q HN 0.288 nan 8.270 nan 0.000 0.337 34 G N 1.291 109.986 108.800 -0.174 0.000 3.035 34 G HA2 -0.037 3.924 3.960 0.000 0.000 0.214 34 G HA3 -0.037 3.924 3.960 0.000 0.000 0.214 34 G C -0.254 174.541 174.900 -0.175 0.000 1.063 34 G CA 0.152 45.165 45.100 -0.144 0.000 1.109 34 G HN -0.012 nan 8.290 nan 0.000 0.563 35 K N -1.198 119.079 120.400 -0.204 0.000 2.608 35 K HA 0.651 4.971 4.320 0.000 0.000 0.209 35 K C 0.514 177.011 176.600 -0.172 0.000 1.369 35 K CA 0.775 56.937 56.287 -0.208 0.000 1.029 35 K CB 1.204 33.508 32.500 -0.327 0.000 1.139 35 K HN 1.737 nan 8.250 nan 0.000 0.623 36 A N -0.175 122.556 122.820 -0.148 0.000 2.456 36 A HA 0.658 4.978 4.320 0.000 0.000 0.294 36 A C -1.790 175.732 177.584 -0.103 0.000 1.057 36 A CA -0.381 51.584 52.037 -0.121 0.000 0.623 36 A CB 1.279 20.194 19.000 -0.141 0.000 1.338 36 A HN -0.037 nan 8.150 nan 0.000 0.464 37 V N 0.374 120.235 119.914 -0.088 0.000 2.852 37 V HA 0.632 4.752 4.120 0.000 0.000 0.300 37 V C -2.975 173.076 176.094 -0.072 0.000 1.205 37 V CA -1.752 60.497 62.300 -0.085 0.000 0.940 37 V CB 2.378 34.141 31.823 -0.100 0.000 1.047 37 V HN 0.742 nan 8.190 nan 0.000 0.429 38 P HA 0.080 nan 4.420 nan 0.000 0.263 38 P C -0.342 176.930 177.300 -0.046 0.000 1.168 38 P CA 0.510 63.580 63.100 -0.050 0.000 0.759 38 P CB 0.517 32.187 31.700 -0.049 0.000 0.782 39 A N 2.872 125.675 122.820 -0.029 0.000 3.077 39 A HA 0.184 4.504 4.320 0.000 0.000 0.255 39 A C 0.983 178.559 177.584 -0.013 0.000 1.728 39 A CA 0.044 52.071 52.037 -0.017 0.000 1.383 39 A CB -1.068 17.928 19.000 -0.006 0.000 1.097 39 A HN 0.528 nan 8.150 nan 0.000 0.634 40 T N -2.354 112.185 114.554 -0.025 0.000 3.330 40 T HA 0.306 4.656 4.350 0.000 0.000 0.249 40 T C 0.854 175.546 174.700 -0.012 0.000 0.980 40 T CA -0.090 61.996 62.100 -0.025 0.000 0.920 40 T CB -0.350 68.492 68.868 -0.044 0.000 1.065 40 T HN 0.557 nan 8.240 nan 0.000 0.588 41 K N 0.669 121.078 120.400 0.014 0.000 4.770 41 K HA -0.254 4.066 4.320 0.000 0.000 0.417 41 K C 1.205 177.861 176.600 0.092 0.000 0.474 41 K CA 2.213 58.531 56.287 0.053 0.000 1.797 41 K CB -1.367 31.161 32.500 0.046 0.000 1.001 41 K HN 0.389 nan 8.250 nan 0.000 0.567 42 K N 0.919 121.333 120.400 0.025 0.000 2.589 42 K HA -0.035 4.285 4.320 0.000 0.000 0.195 42 K C 0.313 176.945 176.600 0.054 0.000 1.040 42 K CA 1.244 57.533 56.287 0.003 0.000 0.950 42 K CB -0.239 32.176 32.500 -0.141 0.000 0.781 42 K HN 0.430 nan 8.250 nan 0.000 0.486 43 N N -0.306 118.418 118.700 0.040 0.000 2.143 43 N HA 0.114 4.854 4.740 0.000 0.000 0.222 43 N C 1.022 176.626 175.510 0.157 0.000 1.264 43 N CA 0.256 53.284 53.050 -0.037 0.000 0.897 43 N CB 0.683 39.094 38.487 -0.128 0.000 1.092 43 N HN 0.172 nan 8.380 nan 0.000 0.516 44 I N -1.664 119.021 120.570 0.192 0.000 3.269 44 I HA 0.205 4.375 4.170 0.000 0.000 0.274 44 I C 1.459 177.673 176.117 0.162 0.000 1.013 44 I CA -0.280 61.118 61.300 0.163 0.000 1.966 44 I CB 0.228 38.283 38.000 0.091 0.000 1.717 44 I HN -0.306 nan 8.210 nan 0.000 0.421 45 E N 0.518 120.803 120.200 0.142 0.000 2.455 45 E HA -0.157 4.193 4.350 0.000 0.000 0.202 45 E C 1.279 178.000 176.600 0.201 0.000 1.045 45 E CA 1.548 58.027 56.400 0.132 0.000 0.872 45 E CB 0.060 29.826 29.700 0.109 0.000 0.792 45 E HN 0.574 nan 8.360 nan 0.000 0.542 46 F N -2.029 117.977 119.950 0.093 0.000 2.658 46 F HA 0.191 4.718 4.527 0.000 0.000 0.293 46 F C 0.818 176.723 175.800 0.175 0.000 0.986 46 F CA -0.280 57.788 58.000 0.115 0.000 1.182 46 F CB 0.481 39.555 39.000 0.124 0.000 0.965 46 F HN -0.170 nan 8.300 nan 0.000 0.659 47 F N 2.418 122.437 119.950 0.114 0.000 2.701 47 F HA 0.120 4.647 4.527 0.000 0.000 0.295 47 F C 1.979 177.763 175.800 -0.027 0.000 1.165 47 F CA -0.097 57.919 58.000 0.026 0.000 1.399 47 F CB -0.018 39.041 39.000 0.098 0.000 0.996 47 F HN 0.077 nan 8.300 nan 0.000 0.513 48 E N 0.110 120.316 120.200 0.011 0.000 2.152 48 E HA -0.186 4.164 4.350 0.000 0.000 0.192 48 E C 2.091 178.633 176.600 -0.095 0.000 0.983 48 E CA 1.158 57.546 56.400 -0.020 0.000 0.818 48 E CB -0.684 29.003 29.700 -0.022 0.000 0.758 48 E HN 0.340 nan 8.360 nan 0.000 0.467 49 A N 1.421 124.128 122.820 -0.187 0.000 2.084 49 A HA -0.190 4.130 4.320 0.000 0.000 0.221 49 A C 2.202 179.669 177.584 -0.194 0.000 1.161 49 A CA 1.713 53.628 52.037 -0.204 0.000 0.653 49 A CB -0.534 18.300 19.000 -0.275 0.000 0.802 49 A HN 0.082 nan 8.150 nan 0.000 0.457 50 R N -0.181 120.189 120.500 -0.216 0.000 2.070 50 R HA 0.009 4.349 4.340 0.000 0.000 0.233 50 R C 1.624 177.883 176.300 -0.069 0.000 1.137 50 R CA 1.537 57.545 56.100 -0.153 0.000 0.945 50 R CB -0.389 29.867 30.300 -0.074 0.000 0.845 50 R HN 0.524 nan 8.270 nan 0.000 0.430 51 R N -0.593 119.883 120.500 -0.040 0.000 2.547 51 R HA 0.241 4.581 4.340 0.000 0.000 0.258 51 R C 0.452 176.729 176.300 -0.038 0.000 1.115 51 R CA 0.515 56.601 56.100 -0.023 0.000 1.152 51 R CB 0.487 30.786 30.300 -0.001 0.000 1.221 51 R HN 0.179 nan 8.270 nan 0.000 0.539 52 A N -0.262 122.523 122.820 -0.059 0.000 2.480 52 A HA 0.057 4.377 4.320 0.000 0.000 0.191 52 A C 0.685 178.229 177.584 -0.068 0.000 1.503 52 A CA -0.317 51.684 52.037 -0.061 0.000 1.110 52 A CB 0.505 19.464 19.000 -0.069 0.000 1.401 52 A HN 0.223 nan 8.150 nan 0.000 0.533 53 E N 0.879 121.031 120.200 -0.080 0.000 2.354 53 E HA 0.447 4.797 4.350 0.000 0.000 0.260 53 E C 0.219 176.783 176.600 -0.059 0.000 1.405 53 E CA 0.121 56.474 56.400 -0.079 0.000 1.728 53 E CB -0.454 29.184 29.700 -0.103 0.000 1.471 53 E HN 0.667 nan 8.360 nan 0.000 0.441 54 L N -3.687 117.506 121.223 -0.051 0.000 3.354 54 L HA 0.324 4.664 4.340 0.000 0.000 0.223 54 L C 1.539 178.384 176.870 -0.041 0.000 1.349 54 L CA -0.865 53.950 54.840 -0.042 0.000 1.559 54 L CB -0.193 41.845 42.059 -0.036 0.000 1.610 54 L HN -0.214 nan 8.230 nan 0.000 0.523 55 E N 1.085 121.263 120.200 -0.037 0.000 2.164 55 E HA -0.319 4.031 4.350 0.000 0.000 0.206 55 E C 1.781 178.359 176.600 -0.037 0.000 1.032 55 E CA 2.513 58.892 56.400 -0.036 0.000 0.832 55 E CB -0.164 29.519 29.700 -0.029 0.000 0.742 55 E HN 0.605 nan 8.360 nan 0.000 0.460 56 A N 1.370 124.168 122.820 -0.037 0.000 1.832 56 A HA -0.220 4.100 4.320 0.000 0.000 0.214 56 A C 2.103 179.663 177.584 -0.040 0.000 1.200 56 A CA 2.644 54.658 52.037 -0.037 0.000 0.610 56 A CB -0.486 18.491 19.000 -0.039 0.000 0.842 56 A HN 0.323 nan 8.150 nan 0.000 0.444 57 K N -0.184 120.189 120.400 -0.044 0.000 2.062 57 K HA 0.087 4.407 4.320 0.000 0.000 0.205 57 K C 1.109 177.684 176.600 -0.042 0.000 1.051 57 K CA 1.200 57.461 56.287 -0.044 0.000 0.941 57 K CB -0.747 31.723 32.500 -0.049 0.000 0.719 57 K HN 0.273 nan 8.250 nan 0.000 0.440 58 L N 0.859 122.056 121.223 -0.044 0.000 2.858 58 L HA 0.226 4.566 4.340 0.000 0.000 0.243 58 L C 0.479 177.318 176.870 -0.053 0.000 1.416 58 L CA 0.137 54.949 54.840 -0.047 0.000 1.182 58 L CB -0.144 41.886 42.059 -0.047 0.000 1.564 58 L HN 0.457 nan 8.230 nan 0.000 0.436 59 A N 0.129 122.920 122.820 -0.048 0.000 2.548 59 A HA 0.290 4.610 4.320 0.000 0.000 0.236 59 A C 1.150 178.708 177.584 -0.044 0.000 1.246 59 A CA 0.444 52.452 52.037 -0.049 0.000 0.993 59 A CB 0.281 19.255 19.000 -0.043 0.000 1.209 59 A HN 0.606 nan 8.150 nan 0.000 0.570 60 E N -2.591 117.585 120.200 -0.038 0.000 2.537 60 E HA 0.106 4.456 4.350 0.000 0.000 0.191 60 E C 0.708 177.292 176.600 -0.027 0.000 0.987 60 E CA 0.633 57.014 56.400 -0.032 0.000 1.607 60 E CB -0.531 29.152 29.700 -0.028 0.000 2.499 60 E HN 0.181 nan 8.360 nan 0.000 1.073 61 V N 1.849 121.746 119.914 -0.028 0.000 3.573 61 V HA 0.100 4.220 4.120 0.000 0.000 0.270 61 V C 0.496 176.577 176.094 -0.022 0.000 1.221 61 V CA 0.596 62.881 62.300 -0.024 0.000 1.163 61 V CB -0.353 31.454 31.823 -0.028 0.000 0.847 61 V HN 0.385 nan 8.190 nan 0.000 0.468 62 L N 1.194 122.402 121.223 -0.026 0.000 2.933 62 L HA 0.465 4.805 4.340 0.000 0.000 0.258 62 L C 1.030 177.896 176.870 -0.007 0.000 1.253 62 L CA -0.062 54.765 54.840 -0.022 0.000 1.096 62 L CB -2.316 39.719 42.059 -0.040 0.000 1.432 62 L HN 0.110 nan 8.230 nan 0.000 0.418 63 A N -0.243 122.575 122.820 -0.004 0.000 2.580 63 A HA 0.468 4.788 4.320 0.000 0.000 0.244 63 A C 1.018 178.614 177.584 0.019 0.000 1.045 63 A CA 0.864 52.905 52.037 0.007 0.000 0.761 63 A CB -0.171 18.831 19.000 0.003 0.000 0.962 63 A HN 1.004 nan 8.150 nan 0.000 0.512 64 A N 1.945 124.786 122.820 0.035 0.000 3.331 64 A HA 0.545 4.865 4.320 0.000 0.000 0.104 64 A C 1.379 179.007 177.584 0.073 0.000 1.356 64 A CA 0.599 52.666 52.037 0.050 0.000 1.622 64 A CB -1.035 17.999 19.000 0.057 0.000 1.478 64 A HN 2.098 nan 8.150 nan 0.000 0.652 65 A N 0.868 123.761 122.820 0.121 0.000 2.195 65 A HA 0.151 4.471 4.320 0.000 0.000 0.210 65 A C 1.292 178.988 177.584 0.186 0.000 1.165 65 A CA 1.336 53.449 52.037 0.127 0.000 0.806 65 A CB -1.297 17.752 19.000 0.081 0.000 0.847 65 A HN 0.957 nan 8.150 nan 0.000 0.482 66 N N -0.017 118.794 118.700 0.184 0.000 2.348 66 N HA -0.014 4.726 4.740 0.000 0.000 0.185 66 N C 1.078 176.633 175.510 0.075 0.000 1.019 66 N CA 1.048 54.177 53.050 0.130 0.000 0.880 66 N CB -0.112 38.393 38.487 0.031 0.000 0.965 66 N HN 0.291 nan 8.380 nan 0.000 0.437 67 A N -0.024 122.835 122.820 0.064 0.000 2.545 67 A HA 0.291 4.611 4.320 0.000 0.000 0.277 67 A C 1.686 179.304 177.584 0.056 0.000 1.301 67 A CA -0.651 51.411 52.037 0.043 0.000 0.935 67 A CB 0.059 19.076 19.000 0.029 0.000 1.093 67 A HN 0.094 nan 8.150 nan 0.000 0.519 68 R N -0.045 120.502 120.500 0.078 0.000 2.081 68 R HA -0.128 4.212 4.340 0.000 0.000 0.235 68 R C 2.347 178.727 176.300 0.133 0.000 1.131 68 R CA 1.450 57.618 56.100 0.113 0.000 0.960 68 R CB -0.565 29.811 30.300 0.127 0.000 0.856 68 R HN 0.532 nan 8.270 nan 0.000 0.436 69 A N 2.044 124.929 122.820 0.107 0.000 1.908 69 A HA -0.170 4.150 4.320 0.000 0.000 0.218 69 A C 1.746 179.378 177.584 0.081 0.000 1.181 69 A CA 1.712 53.816 52.037 0.111 0.000 0.627 69 A CB -0.223 18.810 19.000 0.055 0.000 0.818 69 A HN 0.370 nan 8.150 nan 0.000 0.445 70 E N -0.467 119.763 120.200 0.050 0.000 2.479 70 E HA 0.007 4.357 4.350 0.000 0.000 0.193 70 E C 1.313 177.930 176.600 0.028 0.000 1.049 70 E CA 0.813 57.233 56.400 0.034 0.000 0.870 70 E CB -0.073 29.638 29.700 0.019 0.000 0.944 70 E HN 0.607 nan 8.360 nan 0.000 0.492 71 K N 0.758 121.180 120.400 0.036 0.000 2.323 71 K HA 0.230 4.550 4.320 0.000 0.000 0.197 71 K C 0.522 177.122 176.600 -0.001 0.000 1.043 71 K CA 0.063 56.362 56.287 0.020 0.000 0.997 71 K CB 0.439 32.957 32.500 0.030 0.000 0.807 71 K HN 0.072 nan 8.250 nan 0.000 0.497 72 I N 1.572 122.144 120.570 0.004 0.000 2.390 72 I HA 0.209 4.379 4.170 0.000 0.000 0.283 72 I C -0.501 175.604 176.117 -0.021 0.000 1.016 72 I CA -0.022 61.249 61.300 -0.048 0.000 1.151 72 I CB 0.388 38.303 38.000 -0.142 0.000 1.293 72 I HN 0.390 nan 8.210 nan 0.000 0.458 73 N N 4.397 123.081 118.700 -0.027 0.000 2.247 73 N HA 0.031 4.771 4.740 0.000 0.000 0.317 73 N C 0.455 175.955 175.510 -0.017 0.000 0.873 73 N CA -0.220 52.824 53.050 -0.010 0.000 0.629 73 N CB 0.093 38.586 38.487 0.010 0.000 2.199 73 N HN 0.412 nan 8.380 nan 0.000 0.945 74 A N 2.075 124.882 122.820 -0.021 0.000 3.052 74 A HA 0.391 4.711 4.320 0.000 0.000 0.266 74 A C -0.110 177.456 177.584 -0.031 0.000 1.855 74 A CA -0.008 52.016 52.037 -0.021 0.000 1.473 74 A CB -1.096 17.893 19.000 -0.018 0.000 1.038 74 A HN 0.321 nan 8.150 nan 0.000 0.619 75 L N 1.595 122.798 121.223 -0.032 0.000 2.264 75 L HA 0.290 4.630 4.340 0.000 0.000 0.287 75 L C -0.492 176.360 176.870 -0.029 0.000 1.039 75 L CA -0.751 54.065 54.840 -0.041 0.000 0.829 75 L CB 1.025 43.053 42.059 -0.052 0.000 1.211 75 L HN 0.462 nan 8.230 nan 0.000 0.427 76 E N 2.076 122.259 120.200 -0.028 0.000 2.292 76 E HA 0.089 4.439 4.350 0.000 0.000 0.265 76 E C 0.203 176.791 176.600 -0.020 0.000 1.093 76 E CA -0.186 56.202 56.400 -0.020 0.000 0.922 76 E CB -0.213 29.475 29.700 -0.019 0.000 1.001 76 E HN 0.480 nan 8.360 nan 0.000 0.444 77 T N 1.439 115.984 114.554 -0.015 0.000 2.910 77 T HA -0.165 4.185 4.350 0.000 0.000 0.459 77 T C 0.026 174.715 174.700 -0.018 0.000 0.777 77 T CA 0.181 62.274 62.100 -0.012 0.000 2.387 77 T CB -1.113 67.749 68.868 -0.009 0.000 1.610 77 T HN 0.317 nan 8.240 nan 0.000 0.515 78 V N 3.679 123.579 119.914 -0.024 0.000 2.385 78 V HA 0.559 4.679 4.120 0.000 0.000 0.269 78 V C 0.789 176.865 176.094 -0.031 0.000 1.043 78 V CA 0.085 62.364 62.300 -0.035 0.000 0.906 78 V CB 1.245 33.037 31.823 -0.051 0.000 0.995 78 V HN 0.902 nan 8.190 nan 0.000 0.467 79 T N 2.915 117.452 114.554 -0.030 0.000 3.313 79 T HA 0.516 4.866 4.350 0.000 0.000 0.333 79 T C -0.691 173.994 174.700 -0.025 0.000 0.904 79 T CA -0.453 61.634 62.100 -0.023 0.000 1.079 79 T CB 0.173 69.040 68.868 -0.003 0.000 1.017 79 T HN 0.250 nan 8.240 nan 0.000 0.471 80 I N 2.854 123.397 120.570 -0.045 0.000 2.556 80 I HA 0.487 4.657 4.170 0.000 0.000 0.284 80 I C 1.104 177.217 176.117 -0.007 0.000 1.114 80 I CA -0.380 60.898 61.300 -0.036 0.000 1.418 80 I CB 0.702 38.665 38.000 -0.063 0.000 1.394 80 I HN 0.819 nan 8.210 nan 0.000 0.552 81 A N 4.482 127.305 122.820 0.007 0.000 2.293 81 A HA 0.468 4.788 4.320 0.000 0.000 0.302 81 A C 0.468 178.076 177.584 0.041 0.000 1.119 81 A CA -0.304 51.750 52.037 0.028 0.000 0.823 81 A CB 1.069 20.084 19.000 0.026 0.000 1.097 81 A HN 0.644 nan 8.150 nan 0.000 0.491 82 S N 0.741 116.482 115.700 0.067 0.000 2.751 82 S HA 0.265 4.735 4.470 0.000 0.000 0.247 82 S C -0.473 174.210 174.600 0.138 0.000 1.103 82 S CA -0.369 57.881 58.200 0.084 0.000 1.090 82 S CB -0.713 62.536 63.200 0.082 0.000 0.928 82 S HN 0.650 nan 8.310 nan 0.000 0.502 83 K N 1.426 121.913 120.400 0.145 0.000 6.098 83 K HA -0.160 4.160 4.320 0.000 0.000 0.538 83 K C -0.331 176.559 176.600 0.484 0.000 1.338 83 K CA 0.845 57.287 56.287 0.259 0.000 1.473 83 K CB -1.638 31.012 32.500 0.249 0.000 1.815 83 K HN 0.593 nan 8.250 nan 0.000 0.359 84 A N 1.907 124.924 122.820 0.329 0.000 2.309 84 A HA 0.820 5.140 4.320 0.000 0.000 0.298 84 A C 0.857 178.663 177.584 0.371 0.000 1.165 84 A CA 0.725 52.900 52.037 0.229 0.000 0.821 84 A CB 1.492 20.562 19.000 0.116 0.000 1.102 84 A HN 1.049 nan 8.150 nan 0.000 0.500 85 G N 0.270 109.106 108.800 0.060 0.000 2.360 85 G HA2 0.425 4.385 3.960 0.000 0.000 0.276 85 G HA3 0.425 4.385 3.960 0.000 0.000 0.276 85 G C -1.146 173.573 174.900 -0.301 0.000 1.256 85 G CA 0.183 45.322 45.100 0.065 0.000 0.890 85 G HN 0.879 nan 8.290 nan 0.000 0.486 86 D N -0.192 120.107 120.400 -0.169 0.000 2.737 86 D HA -0.119 4.521 4.640 0.000 0.000 0.243 86 D C 0.794 177.035 176.300 -0.099 0.000 1.109 86 D CA 1.765 55.657 54.000 -0.179 0.000 0.702 86 D CB -0.725 39.845 40.800 -0.385 0.000 1.068 86 D HN 0.994 nan 8.370 nan 0.000 0.432 87 E N -1.778 118.401 120.200 -0.034 0.000 3.799 87 E HA -0.256 4.094 4.350 0.000 0.000 0.320 87 E C 0.839 177.420 176.600 -0.032 0.000 0.760 87 E CA 2.091 58.478 56.400 -0.022 0.000 1.153 87 E CB -1.083 28.602 29.700 -0.024 0.000 1.589 87 E HN 0.941 nan 8.360 nan 0.000 0.448 88 G N -1.454 107.314 108.800 -0.054 0.000 2.507 88 G HA2 -0.019 3.941 3.960 0.000 0.000 0.225 88 G HA3 -0.019 3.941 3.960 0.000 0.000 0.225 88 G C -0.017 174.838 174.900 -0.074 0.000 1.078 88 G CA -0.033 45.038 45.100 -0.048 0.000 0.939 88 G HN 0.045 nan 8.290 nan 0.000 0.538 89 K N -1.379 118.944 120.400 -0.129 0.000 1.790 89 K HA 0.836 5.156 4.320 0.000 0.000 0.263 89 K C -0.975 175.497 176.600 -0.213 0.000 0.838 89 K CA -0.590 55.603 56.287 -0.158 0.000 0.662 89 K CB 0.805 33.193 32.500 -0.187 0.000 2.216 89 K HN 0.093 nan 8.250 nan 0.000 0.769 90 L N -0.567 120.490 121.223 -0.276 0.000 2.322 90 L HA 0.431 4.771 4.340 0.000 0.000 0.252 90 L C 0.126 176.738 176.870 -0.431 0.000 1.055 90 L CA -0.171 54.520 54.840 -0.247 0.000 0.849 90 L CB 1.255 43.289 42.059 -0.042 0.000 1.446 90 L HN 0.564 nan 8.230 nan 0.000 0.416 91 F N -0.976 118.978 119.950 0.008 0.000 2.532 91 F HA 0.477 5.004 4.527 0.000 0.000 0.276 91 F C 1.362 177.166 175.800 0.008 0.000 0.911 91 F CA 0.147 58.151 58.000 0.007 0.000 1.196 91 F CB -0.718 38.285 39.000 0.006 0.000 1.087 91 F HN 0.447 nan 8.300 nan 0.000 0.775 92 G N 0.090 109.037 108.800 0.245 0.000 2.588 92 G HA2 0.489 4.449 3.960 0.000 0.000 0.281 92 G HA3 0.489 4.449 3.960 0.000 0.000 0.281 92 G C -0.677 174.277 174.900 0.089 0.000 1.236 92 G CA -0.316 44.862 45.100 0.131 0.000 0.969 92 G HN 0.147 nan 8.290 nan 0.000 0.504 93 S N -1.062 114.677 115.700 0.066 0.000 2.638 93 S HA 0.639 5.109 4.470 0.000 0.000 0.302 93 S C -0.804 173.831 174.600 0.058 0.000 1.096 93 S CA -0.604 57.629 58.200 0.055 0.000 0.953 93 S CB 1.756 64.982 63.200 0.043 0.000 1.107 93 S HN 0.361 nan 8.310 nan 0.000 0.503 94 I N 2.034 122.645 120.570 0.068 0.000 2.389 94 I HA 0.577 4.747 4.170 0.000 0.000 0.288 94 I C 0.695 176.864 176.117 0.086 0.000 0.999 94 I CA 0.033 61.380 61.300 0.080 0.000 1.129 94 I CB 0.832 38.907 38.000 0.124 0.000 1.288 94 I HN 0.879 nan 8.210 nan 0.000 0.444 95 G N 3.633 112.472 108.800 0.065 0.000 3.259 95 G HA2 0.371 4.331 3.960 0.000 0.000 0.178 95 G HA3 0.371 4.331 3.960 0.000 0.000 0.178 95 G C 0.748 175.683 174.900 0.058 0.000 1.129 95 G CA 0.548 45.686 45.100 0.062 0.000 0.816 95 G HN 0.456 nan 8.290 nan 0.000 0.634 96 T N -1.914 112.668 114.554 0.047 0.000 2.976 96 T HA 0.023 4.373 4.350 0.000 0.000 0.257 96 T C 2.141 176.868 174.700 0.045 0.000 1.051 96 T CA 1.071 63.200 62.100 0.048 0.000 1.141 96 T CB -0.027 68.862 68.868 0.035 0.000 0.881 96 T HN 0.322 nan 8.240 nan 0.000 0.461 97 R N 1.960 122.480 120.500 0.034 0.000 2.127 97 R HA -0.145 4.195 4.340 0.000 0.000 0.238 97 R C 2.176 178.490 176.300 0.024 0.000 1.134 97 R CA 2.103 58.220 56.100 0.028 0.000 0.975 97 R CB -0.424 29.889 30.300 0.022 0.000 0.865 97 R HN 0.729 nan 8.270 nan 0.000 0.447 98 D N 0.244 120.655 120.400 0.018 0.000 2.149 98 D HA -0.169 4.471 4.640 0.000 0.000 0.201 98 D C 1.784 178.081 176.300 -0.005 0.000 0.972 98 D CA 0.743 54.743 54.000 0.001 0.000 0.835 98 D CB -0.157 40.636 40.800 -0.011 0.000 0.966 98 D HN 0.200 nan 8.370 nan 0.000 0.476 99 I N 2.373 122.955 120.570 0.020 0.000 2.151 99 I HA -0.237 3.933 4.170 0.000 0.000 0.243 99 I C 2.649 178.790 176.117 0.039 0.000 1.080 99 I CA 1.172 62.501 61.300 0.047 0.000 1.339 99 I CB -1.560 36.533 38.000 0.155 0.000 1.039 99 I HN 0.043 nan 8.210 nan 0.000 0.409 100 A N -0.631 122.229 122.820 0.066 0.000 2.251 100 A HA -0.068 4.252 4.320 0.000 0.000 0.209 100 A C 1.809 179.393 177.584 0.001 0.000 1.187 100 A CA 0.838 52.903 52.037 0.046 0.000 0.823 100 A CB -0.499 18.550 19.000 0.081 0.000 0.846 100 A HN 0.356 nan 8.150 nan 0.000 0.486 101 D N -0.760 119.636 120.400 -0.007 0.000 2.338 101 D HA 0.231 4.871 4.640 0.000 0.000 0.208 101 D C 1.698 177.979 176.300 -0.033 0.000 0.997 101 D CA 0.868 54.859 54.000 -0.016 0.000 0.880 101 D CB 0.107 40.901 40.800 -0.009 0.000 0.980 101 D HN 0.291 nan 8.370 nan 0.000 0.509 102 A N 0.086 122.878 122.820 -0.047 0.000 2.265 102 A HA 0.160 4.480 4.320 0.000 0.000 0.213 102 A C 1.513 179.052 177.584 -0.075 0.000 1.255 102 A CA 0.835 52.835 52.037 -0.061 0.000 0.862 102 A CB -0.474 18.481 19.000 -0.075 0.000 0.852 102 A HN 0.244 nan 8.150 nan 0.000 0.484 103 V N -5.131 114.739 119.914 -0.074 0.000 3.431 103 V HA 0.201 4.321 4.120 0.000 0.000 0.255 103 V C 0.988 177.048 176.094 -0.056 0.000 1.403 103 V CA 0.767 63.017 62.300 -0.084 0.000 1.101 103 V CB -0.631 31.118 31.823 -0.124 0.000 0.891 103 V HN 0.232 nan 8.190 nan 0.000 0.446 104 T N 1.400 115.929 114.554 -0.041 0.000 2.750 104 T HA 0.665 5.015 4.350 0.000 0.000 0.286 104 T C 0.411 175.096 174.700 -0.025 0.000 0.911 104 T CA 1.162 63.246 62.100 -0.028 0.000 1.130 104 T CB 0.367 69.225 68.868 -0.018 0.000 0.873 104 T HN 1.223 nan 8.240 nan 0.000 0.536 105 A N 4.813 127.618 122.820 -0.024 0.000 3.495 105 A HA 0.489 4.809 4.320 0.000 0.000 0.132 105 A C 1.311 178.883 177.584 -0.020 0.000 1.316 105 A CA 0.289 52.313 52.037 -0.021 0.000 1.328 105 A CB -0.958 18.028 19.000 -0.023 0.000 1.062 105 A HN 1.169 nan 8.150 nan 0.000 0.486 106 A N 0.534 123.340 122.820 -0.023 0.000 2.305 106 A HA 0.462 4.782 4.320 0.000 0.000 0.236 106 A C 1.995 179.567 177.584 -0.020 0.000 1.392 106 A CA 1.343 53.368 52.037 -0.021 0.000 1.205 106 A CB -1.807 17.179 19.000 -0.024 0.000 0.881 106 A HN 2.586 nan 8.150 nan 0.000 0.558 107 G N -1.587 107.202 108.800 -0.019 0.000 2.353 107 G HA2 -0.302 3.658 3.960 0.000 0.000 0.258 107 G HA3 -0.302 3.658 3.960 0.000 0.000 0.258 107 G C 0.496 175.385 174.900 -0.019 0.000 1.013 107 G CA 0.517 45.607 45.100 -0.016 0.000 0.622 107 G HN 0.941 nan 8.290 nan 0.000 0.535 108 V N 0.030 119.929 119.914 -0.026 0.000 3.083 108 V HA 0.735 4.855 4.120 0.000 0.000 0.306 108 V C 0.462 176.532 176.094 -0.039 0.000 1.077 108 V CA 0.229 62.509 62.300 -0.034 0.000 1.073 108 V CB 1.558 33.355 31.823 -0.044 0.000 1.081 108 V HN 0.516 nan 8.190 nan 0.000 0.474 109 E N -0.537 119.635 120.200 -0.045 0.000 2.392 109 E HA 0.593 4.943 4.350 0.000 0.000 0.281 109 E C -1.596 174.973 176.600 -0.052 0.000 1.088 109 E CA -0.479 55.893 56.400 -0.047 0.000 0.850 109 E CB 2.370 32.058 29.700 -0.019 0.000 1.267 109 E HN 0.657 nan 8.360 nan 0.000 0.438 110 V N -1.396 118.482 119.914 -0.060 0.000 3.156 110 V HA 1.000 5.120 4.120 0.000 0.000 0.310 110 V C -0.044 176.167 176.094 0.195 0.000 1.234 110 V CA -0.461 61.830 62.300 -0.014 0.000 1.065 110 V CB 1.154 32.715 31.823 -0.438 0.000 1.088 110 V HN 0.853 nan 8.190 nan 0.000 0.451 111 A N 0.717 123.855 122.820 0.529 0.000 2.256 111 A HA 0.646 4.966 4.320 0.000 0.000 0.276 111 A C 0.880 178.716 177.584 0.420 0.000 1.259 111 A CA 0.651 52.907 52.037 0.365 0.000 0.813 111 A CB 0.160 19.237 19.000 0.128 0.000 1.200 111 A HN 1.275 nan 8.150 nan 0.000 0.506 112 K N -2.699 117.790 120.400 0.148 0.000 2.567 112 K HA 0.178 4.498 4.320 0.000 0.000 0.199 112 K C 1.077 177.670 176.600 -0.011 0.000 1.412 112 K CA 0.755 57.117 56.287 0.126 0.000 1.020 112 K CB 0.031 32.579 32.500 0.080 0.000 1.487 112 K HN 0.279 nan 8.250 nan 0.000 0.531 113 S N 2.000 117.653 115.700 -0.078 0.000 2.711 113 S HA -0.015 4.455 4.470 0.000 0.000 0.237 113 S C -0.362 174.113 174.600 -0.208 0.000 0.971 113 S CA 0.513 58.649 58.200 -0.107 0.000 0.964 113 S CB -0.448 62.700 63.200 -0.088 0.000 0.775 113 S HN 0.296 nan 8.310 nan 0.000 0.540 114 E N 1.991 121.955 120.200 -0.394 0.000 2.267 114 E HA 0.360 4.710 4.350 0.000 0.000 0.241 114 E C 0.143 176.543 176.600 -0.334 0.000 0.950 114 E CA -0.395 55.632 56.400 -0.621 0.000 0.776 114 E CB 0.340 29.080 29.700 -1.599 0.000 1.207 114 E HN 0.261 nan 8.360 nan 0.000 0.436 115 V N -0.387 119.461 119.914 -0.111 0.000 3.344 115 V HA 0.757 4.877 4.120 0.000 0.000 0.301 115 V C -0.150 175.954 176.094 0.016 0.000 1.286 115 V CA -1.200 61.114 62.300 0.023 0.000 1.028 115 V CB 2.015 33.868 31.823 0.050 0.000 1.223 115 V HN 0.322 nan 8.190 nan 0.000 0.478 116 R N -0.093 120.433 120.500 0.043 0.000 2.714 116 R HA 0.570 4.910 4.340 0.000 0.000 0.214 116 R C -1.857 174.446 176.300 0.006 0.000 1.474 116 R CA -0.200 55.902 56.100 0.002 0.000 1.435 116 R CB -0.401 29.899 30.300 0.001 0.000 1.517 116 R HN 0.828 nan 8.270 nan 0.000 0.748 117 L N 2.194 123.417 121.223 0.000 0.000 2.442 117 L HA 0.477 4.817 4.340 0.000 0.000 0.261 117 L C -1.467 175.387 176.870 -0.026 0.000 1.000 117 L CA -1.747 53.083 54.840 -0.018 0.000 0.882 117 L CB 2.168 44.232 42.059 0.008 0.000 1.207 117 L HN 0.072 nan 8.230 nan 0.000 0.443 118 P HA -0.122 nan 4.420 nan 0.000 0.219 118 P C -0.092 177.192 177.300 -0.027 0.000 1.144 118 P CA 1.475 64.554 63.100 -0.034 0.000 0.806 118 P CB 0.346 32.022 31.700 -0.039 0.000 0.771 119 N N -2.791 115.893 118.700 -0.027 0.000 2.515 119 N HA 0.473 5.213 4.740 0.000 0.000 0.149 119 N C -0.216 175.285 175.510 -0.014 0.000 1.820 119 N CA -0.362 52.676 53.050 -0.021 0.000 1.261 119 N CB -0.116 38.357 38.487 -0.024 0.000 1.662 119 N HN -0.138 nan 8.380 nan 0.000 0.346 120 G N 0.059 108.849 108.800 -0.017 0.000 2.719 120 G HA2 0.462 4.422 3.960 0.000 0.000 0.298 120 G HA3 0.462 4.422 3.960 0.000 0.000 0.298 120 G C -1.058 173.829 174.900 -0.021 0.000 1.433 120 G CA -0.472 44.624 45.100 -0.006 0.000 1.034 120 G HN 0.246 nan 8.290 nan 0.000 0.517 121 V N 3.593 123.495 119.914 -0.020 0.000 2.442 121 V HA 0.008 4.128 4.120 0.000 0.000 0.272 121 V C 0.963 177.051 176.094 -0.010 0.000 0.989 121 V CA -0.156 62.114 62.300 -0.050 0.000 1.123 121 V CB -1.208 30.599 31.823 -0.025 0.000 1.008 121 V HN 0.518 nan 8.190 nan 0.000 0.469 122 L N 5.285 126.493 121.223 -0.025 0.000 2.371 122 L HA 0.213 4.553 4.340 0.000 0.000 0.234 122 L C 1.172 178.038 176.870 -0.006 0.000 1.230 122 L CA 0.142 54.974 54.840 -0.014 0.000 0.825 122 L CB -0.098 41.947 42.059 -0.023 0.000 1.157 122 L HN 0.439 nan 8.230 nan 0.000 0.565 123 R N 0.702 121.195 120.500 -0.011 0.000 2.351 123 R HA 0.290 4.630 4.340 0.000 0.000 0.321 123 R C -0.323 175.967 176.300 -0.016 0.000 1.182 123 R CA 0.086 56.179 56.100 -0.012 0.000 1.011 123 R CB -0.557 29.722 30.300 -0.035 0.000 1.048 123 R HN 0.773 nan 8.270 nan 0.000 0.490 124 T N -1.123 113.432 114.554 0.000 0.000 2.227 124 T HA 0.249 4.599 4.350 0.000 0.000 0.178 124 T C 0.617 175.329 174.700 0.019 0.000 0.695 124 T CA 0.271 62.371 62.100 0.000 0.000 1.318 124 T CB 0.901 69.765 68.868 -0.006 0.000 2.485 124 T HN 0.448 nan 8.240 nan 0.000 0.424 125 T N -0.745 113.826 114.554 0.028 0.000 4.641 125 T HA 0.173 4.523 4.350 0.000 0.000 0.296 125 T C 0.760 175.486 174.700 0.043 0.000 0.966 125 T CA 0.891 63.017 62.100 0.043 0.000 0.574 125 T CB -1.284 67.604 68.868 0.034 0.000 0.950 125 T HN 0.804 nan 8.240 nan 0.000 0.697 126 G N 0.988 109.804 108.800 0.028 0.000 2.680 126 G HA2 0.301 4.261 3.960 0.000 0.000 0.274 126 G HA3 0.301 4.261 3.960 0.000 0.000 0.274 126 G C -0.203 174.723 174.900 0.044 0.000 1.292 126 G CA -0.266 44.848 45.100 0.024 0.000 1.007 126 G HN 0.437 nan 8.290 nan 0.000 0.578 127 E N 0.404 120.625 120.200 0.036 0.000 2.498 127 E HA -0.074 4.276 4.350 0.000 0.000 0.252 127 E C -0.481 176.166 176.600 0.079 0.000 1.025 127 E CA 0.163 56.595 56.400 0.054 0.000 0.938 127 E CB 0.055 29.775 29.700 0.033 0.000 0.947 127 E HN 0.436 nan 8.360 nan 0.000 0.478 128 H N 4.082 123.157 119.070 0.008 0.000 2.597 128 H HA 0.253 4.809 4.556 0.000 0.000 0.303 128 H C -1.004 174.332 175.328 0.013 0.000 1.057 128 H CA -0.513 55.541 56.048 0.010 0.000 1.261 128 H CB 0.402 30.172 29.762 0.013 0.000 1.397 128 H HN 0.347 nan 8.280 nan 0.000 0.461 129 E N 4.268 124.624 120.200 0.259 0.000 2.114 129 E HA 0.260 4.610 4.350 0.000 0.000 0.266 129 E C -0.406 176.330 176.600 0.226 0.000 0.896 129 E CA -0.627 55.892 56.400 0.198 0.000 0.750 129 E CB 1.685 31.431 29.700 0.078 0.000 1.121 129 E HN 0.366 nan 8.360 nan 0.000 0.413 130 V N 0.953 121.007 119.914 0.233 0.000 2.592 130 V HA 0.224 4.344 4.120 0.000 0.000 0.278 130 V C 0.065 176.255 176.094 0.160 0.000 1.087 130 V CA -1.014 61.407 62.300 0.202 0.000 1.282 130 V CB 0.327 32.285 31.823 0.224 0.000 1.543 130 V HN 0.557 nan 8.190 nan 0.000 0.606 131 S N 2.295 118.064 115.700 0.115 0.000 4.176 131 S HA -0.124 4.346 4.470 0.000 0.000 0.501 131 S C 0.252 174.958 174.600 0.177 0.000 0.996 131 S CA 0.250 58.526 58.200 0.128 0.000 1.361 131 S CB -0.657 62.566 63.200 0.039 0.000 0.860 131 S HN 0.621 nan 8.310 nan 0.000 0.534 132 F N 4.372 124.357 119.950 0.058 0.000 2.538 132 F HA -0.013 4.514 4.527 0.000 0.000 0.363 132 F C 1.299 177.144 175.800 0.075 0.000 1.227 132 F CA -0.086 57.942 58.000 0.047 0.000 1.272 132 F CB -0.276 38.740 39.000 0.028 0.000 1.734 132 F HN 0.511 nan 8.300 nan 0.000 0.685 133 Q N 3.878 123.651 119.800 -0.046 0.000 2.337 133 Q HA -0.020 4.320 4.340 0.000 0.000 0.255 133 Q C 1.044 176.926 176.000 -0.197 0.000 1.205 133 Q CA 0.159 55.972 55.803 0.016 0.000 0.902 133 Q CB 0.715 29.489 28.738 0.061 0.000 1.433 133 Q HN 0.617 nan 8.270 nan 0.000 0.471 134 V N 5.166 124.959 119.914 -0.202 0.000 2.255 134 V HA -0.083 4.037 4.120 0.000 0.000 0.243 134 V C 0.195 176.085 176.094 -0.340 0.000 1.038 134 V CA 1.545 63.633 62.300 -0.354 0.000 1.008 134 V CB -0.044 31.609 31.823 -0.284 0.000 0.645 134 V HN 0.892 nan 8.190 nan 0.000 0.449 135 H N -1.252 117.801 119.070 -0.028 0.000 2.710 135 H HA 0.427 4.983 4.556 0.000 0.000 0.361 135 H C 1.247 176.589 175.328 0.023 0.000 1.175 135 H CA -0.038 56.000 56.048 -0.017 0.000 1.206 135 H CB 1.799 31.542 29.762 -0.031 0.000 1.750 135 H HN 0.148 nan 8.280 nan 0.000 0.553 136 S N 0.495 116.303 115.700 0.181 0.000 2.493 136 S HA -0.221 4.249 4.470 0.000 0.000 0.243 136 S C 1.650 176.334 174.600 0.140 0.000 0.991 136 S CA 1.704 59.992 58.200 0.148 0.000 0.957 136 S CB -0.005 63.251 63.200 0.094 0.000 0.756 136 S HN 0.687 nan 8.310 nan 0.000 0.521 137 E N 1.729 121.955 120.200 0.044 0.000 2.094 137 E HA 0.031 4.381 4.350 0.000 0.000 0.193 137 E C 0.477 176.807 176.600 -0.450 0.000 0.950 137 E CA 0.339 56.661 56.400 -0.128 0.000 0.842 137 E CB -0.260 29.378 29.700 -0.103 0.000 0.816 137 E HN 0.276 nan 8.360 nan 0.000 0.465 138 V N 0.716 120.479 119.914 -0.252 0.000 2.732 138 V HA 0.331 4.451 4.120 0.000 0.000 0.297 138 V C 0.461 176.453 176.094 -0.169 0.000 1.060 138 V CA -0.434 61.674 62.300 -0.320 0.000 1.038 138 V CB 0.495 32.283 31.823 -0.058 0.000 1.003 138 V HN 0.226 nan 8.190 nan 0.000 0.481 139 F N 1.275 121.250 119.950 0.043 0.000 3.103 139 F HA 0.930 5.457 4.527 0.000 0.000 0.165 139 F C 0.764 176.611 175.800 0.078 0.000 1.556 139 F CA -0.206 57.817 58.000 0.039 0.000 0.907 139 F CB 0.566 39.588 39.000 0.037 0.000 1.988 139 F HN 0.919 nan 8.300 nan 0.000 0.364 140 A N -0.182 122.845 122.820 0.344 0.000 2.320 140 A HA 0.492 4.812 4.320 0.000 0.000 0.283 140 A C -2.167 175.531 177.584 0.190 0.000 1.000 140 A CA -1.104 51.075 52.037 0.237 0.000 0.539 140 A CB 0.025 19.199 19.000 0.290 0.000 1.563 140 A HN 0.442 nan 8.150 nan 0.000 0.680 141 K N -0.266 120.222 120.400 0.147 0.000 2.565 141 K HA 0.643 4.963 4.320 0.000 0.000 0.249 141 K C -1.422 175.225 176.600 0.078 0.000 0.958 141 K CA -0.342 56.008 56.287 0.105 0.000 0.806 141 K CB 2.164 34.709 32.500 0.074 0.000 1.194 141 K HN 0.932 nan 8.250 nan 0.000 0.434 142 V N 3.963 123.928 119.914 0.085 0.000 2.531 142 V HA 0.576 4.696 4.120 0.000 0.000 0.301 142 V C -0.352 175.761 176.094 0.031 0.000 1.034 142 V CA -0.927 61.395 62.300 0.036 0.000 0.865 142 V CB 1.285 33.142 31.823 0.056 0.000 0.995 142 V HN 0.713 nan 8.190 nan 0.000 0.424 143 I N 2.909 123.474 120.570 -0.008 0.000 2.441 143 I HA 0.920 5.090 4.170 0.000 0.000 0.295 143 I C -0.671 175.412 176.117 -0.057 0.000 0.994 143 I CA -0.842 60.460 61.300 0.002 0.000 1.144 143 I CB 1.822 39.829 38.000 0.012 0.000 1.314 143 I HN 0.281 nan 8.210 nan 0.000 0.445 144 V N 4.068 123.952 119.914 -0.051 0.000 3.078 144 V HA 0.566 4.686 4.120 0.000 0.000 0.311 144 V C -0.926 175.189 176.094 0.035 0.000 1.138 144 V CA -0.644 61.596 62.300 -0.099 0.000 1.007 144 V CB 2.505 34.087 31.823 -0.401 0.000 1.045 144 V HN 0.879 nan 8.190 nan 0.000 0.432 145 N N 0.291 119.007 118.700 0.026 0.000 2.578 145 N HA 0.387 5.127 4.740 0.000 0.000 0.282 145 N C -1.060 174.476 175.510 0.044 0.000 1.119 145 N CA -0.402 52.679 53.050 0.053 0.000 0.948 145 N CB 2.087 40.597 38.487 0.037 0.000 1.546 145 N HN 0.422 nan 8.380 nan 0.000 0.525 146 V N 2.671 122.621 119.914 0.060 0.000 2.475 146 V HA 0.111 4.231 4.120 0.000 0.000 0.292 146 V C 0.322 176.446 176.094 0.050 0.000 1.003 146 V CA 0.220 62.555 62.300 0.058 0.000 1.120 146 V CB -0.215 31.647 31.823 0.065 0.000 0.937 146 V HN 0.345 nan 8.190 nan 0.000 0.476 147 V N 3.740 123.683 119.914 0.047 0.000 3.103 147 V HA 0.948 5.068 4.120 0.000 0.000 0.318 147 V C 0.232 176.358 176.094 0.053 0.000 1.114 147 V CA -0.738 61.587 62.300 0.041 0.000 1.020 147 V CB 1.947 33.785 31.823 0.024 0.000 1.085 147 V HN 0.935 nan 8.190 nan 0.000 0.446 148 A N 0.651 123.499 122.820 0.046 0.000 2.374 148 A HA 0.755 5.075 4.320 0.000 0.000 0.317 148 A C -0.142 177.452 177.584 0.017 0.000 1.094 148 A CA -0.677 51.389 52.037 0.048 0.000 0.765 148 A CB 0.934 19.977 19.000 0.070 0.000 1.268 148 A HN 0.988 nan 8.150 nan 0.000 0.438 149 E N 0.000 120.197 120.200 -0.005 0.000 2.725 149 E HA 0.000 4.350 4.350 0.000 0.000 0.291 149 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 149 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440