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 2akq_1_A DATA FIRST_RESID 5 DATA SEQUENCE QTMKGLDIQK VAGTWYSLAM AASDISLLDA QSAPLRVYVE ELKPTPEGDL DATA SEQUENCE EILLQKWEND EcAQKKIIAE KTKIPAVFKI DALNENKVLV LDTDYKKYLL DATA SEQUENCE FcMENSAEPE QSLVcQCLVR TPEVDDEALE KFDKALKALP MHIRLSFNPT DATA SEQUENCE QLEEQc 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.009 176.000 0.016 0.000 1.003 5 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 5 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 6 T N -1.215 113.348 114.554 0.016 0.000 2.923 6 T HA 0.763 5.112 4.350 -0.001 0.000 0.282 6 T C 0.156 174.873 174.700 0.029 0.000 1.137 6 T CA -0.703 61.412 62.100 0.025 0.000 0.958 6 T CB 0.616 69.492 68.868 0.013 0.000 1.961 6 T HN 0.616 nan 8.240 nan 0.000 0.586 7 M N 1.571 121.189 119.600 0.030 0.000 2.134 7 M HA 0.482 4.962 4.480 -0.001 0.000 0.310 7 M C -1.245 175.073 176.300 0.029 0.000 0.966 7 M CA -0.704 54.614 55.300 0.029 0.000 0.922 7 M CB 1.255 33.870 32.600 0.026 0.000 1.537 7 M HN 0.232 nan 8.290 nan 0.000 0.424 8 K N 3.456 123.873 120.400 0.028 0.000 2.154 8 K HA 0.619 4.938 4.320 -0.001 0.000 0.264 8 K C 0.502 177.131 176.600 0.048 0.000 1.008 8 K CA 0.113 56.418 56.287 0.030 0.000 0.937 8 K CB 0.337 32.852 32.500 0.025 0.000 1.002 8 K HN 1.105 nan 8.250 nan 0.000 0.469 9 G N 1.304 110.135 108.800 0.051 0.000 2.370 9 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.295 9 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.295 9 G C -0.697 174.274 174.900 0.118 0.000 1.045 9 G CA 0.066 45.209 45.100 0.071 0.000 1.199 9 G HN 0.521 nan 8.290 nan 0.000 0.513 10 L N 0.880 122.173 121.223 0.118 0.000 2.301 10 L HA 0.633 4.973 4.340 -0.001 0.000 0.278 10 L C -0.109 176.864 176.870 0.170 0.000 1.022 10 L CA -1.026 53.926 54.840 0.188 0.000 0.854 10 L CB 1.401 43.552 42.059 0.153 0.000 1.226 10 L HN 0.176 nan 8.230 nan 0.000 0.429 11 D N 4.343 124.844 120.400 0.167 0.000 2.402 11 D HA 0.017 4.656 4.640 -0.001 0.000 0.235 11 D C 1.129 177.453 176.300 0.039 0.000 1.226 11 D CA -0.059 53.958 54.000 0.028 0.000 0.918 11 D CB 0.762 41.488 40.800 -0.123 0.000 1.043 11 D HN 0.584 nan 8.370 nan 0.000 0.506 12 I N 3.104 123.738 120.570 0.107 0.000 2.756 12 I HA -0.170 4.000 4.170 -0.001 0.000 0.262 12 I C 1.878 178.015 176.117 0.032 0.000 1.225 12 I CA 0.988 62.359 61.300 0.120 0.000 1.472 12 I CB -0.036 38.068 38.000 0.172 0.000 1.094 12 I HN 0.426 nan 8.210 nan 0.000 0.454 13 Q N 0.119 119.911 119.800 -0.013 0.000 2.436 13 Q HA -0.100 4.239 4.340 -0.001 0.000 0.209 13 Q C 1.606 177.564 176.000 -0.070 0.000 0.965 13 Q CA 0.784 56.564 55.803 -0.038 0.000 0.910 13 Q CB -0.093 28.619 28.738 -0.043 0.000 0.980 13 Q HN 0.541 nan 8.270 nan 0.000 0.491 14 K N 0.396 120.709 120.400 -0.144 0.000 2.353 14 K HA 0.056 4.375 4.320 -0.001 0.000 0.195 14 K C 1.771 178.380 176.600 0.016 0.000 1.031 14 K CA 0.365 56.503 56.287 -0.249 0.000 1.079 14 K CB 0.811 32.832 32.500 -0.799 0.000 0.857 14 K HN 0.080 nan 8.250 nan 0.000 0.535 15 V N -1.732 118.289 119.914 0.178 0.000 3.506 15 V HA 0.278 4.397 4.120 -0.001 0.000 0.263 15 V C 0.938 177.263 176.094 0.384 0.000 1.203 15 V CA -0.215 62.319 62.300 0.389 0.000 1.133 15 V CB -0.452 31.518 31.823 0.245 0.000 0.802 15 V HN 0.041 nan 8.190 nan 0.000 0.459 16 A N 0.672 123.599 122.820 0.179 0.000 2.555 16 A HA 0.543 4.862 4.320 -0.001 0.000 0.233 16 A C 0.957 178.620 177.584 0.133 0.000 1.060 16 A CA 1.152 53.266 52.037 0.127 0.000 0.759 16 A CB -0.926 18.095 19.000 0.036 0.000 0.995 16 A HN 2.120 nan 8.150 nan 0.000 0.506 17 G N -0.403 108.458 108.800 0.100 0.000 2.315 17 G HA2 0.331 4.291 3.960 -0.001 0.000 0.296 17 G HA3 0.331 4.291 3.960 -0.001 0.000 0.296 17 G C -0.150 174.721 174.900 -0.048 0.000 1.289 17 G CA -0.102 44.980 45.100 -0.029 0.000 0.996 17 G HN 1.206 nan 8.290 nan 0.000 0.487 18 T N -0.077 114.367 114.554 -0.185 0.000 2.919 18 T HA 0.545 4.895 4.350 -0.001 0.000 0.302 18 T C -0.809 173.658 174.700 -0.388 0.000 1.031 18 T CA 0.677 62.655 62.100 -0.204 0.000 1.127 18 T CB 0.113 68.861 68.868 -0.200 0.000 0.952 18 T HN 0.467 nan 8.240 nan 0.000 0.540 19 W N 1.885 123.066 121.300 -0.197 0.000 3.032 19 W HA 0.598 5.257 4.660 -0.001 0.000 0.341 19 W C -1.496 174.840 176.519 -0.305 0.000 1.202 19 W CA -0.838 56.437 57.345 -0.116 0.000 1.132 19 W CB 1.351 30.780 29.460 -0.051 0.000 1.465 19 W HN 0.509 nan 8.180 nan 0.000 0.576 20 Y N 0.455 120.932 120.300 0.296 0.000 2.425 20 Y HA 0.420 4.970 4.550 -0.001 0.000 0.344 20 Y C 0.157 176.158 175.900 0.168 0.000 0.969 20 Y CA -1.134 57.064 58.100 0.163 0.000 1.052 20 Y CB 2.231 40.742 38.460 0.084 0.000 1.215 20 Y HN 0.069 nan 8.280 nan 0.000 0.451 21 S N 3.806 119.656 115.700 0.250 0.000 2.416 21 S HA 0.206 4.675 4.470 -0.001 0.000 0.302 21 S C 0.878 175.584 174.600 0.176 0.000 1.120 21 S CA -0.370 57.947 58.200 0.197 0.000 1.067 21 S CB 0.115 63.452 63.200 0.228 0.000 1.057 21 S HN 0.717 nan 8.310 nan 0.000 0.518 22 L N 2.570 123.891 121.223 0.164 0.000 2.145 22 L HA 0.328 4.667 4.340 -0.001 0.000 0.201 22 L C 0.936 177.951 176.870 0.243 0.000 1.075 22 L CA 0.558 55.510 54.840 0.186 0.000 0.773 22 L CB -0.045 42.076 42.059 0.103 0.000 0.936 22 L HN 0.640 nan 8.230 nan 0.000 0.451 23 A N -0.096 122.750 122.820 0.044 0.000 2.380 23 A HA 0.729 5.049 4.320 -0.001 0.000 0.315 23 A C -0.880 176.758 177.584 0.089 0.000 1.101 23 A CA -0.529 51.544 52.037 0.059 0.000 0.771 23 A CB 1.528 20.495 19.000 -0.056 0.000 1.287 23 A HN 0.154 nan 8.150 nan 0.000 0.436 24 M N 1.407 121.161 119.600 0.257 0.000 2.263 24 M HA 0.606 5.085 4.480 -0.001 0.000 0.295 24 M C -0.353 176.099 176.300 0.253 0.000 1.028 24 M CA -0.331 55.121 55.300 0.253 0.000 0.921 24 M CB 2.175 34.929 32.600 0.256 0.000 1.601 24 M HN 0.846 nan 8.290 nan 0.000 0.440 25 A N 2.537 125.508 122.820 0.251 0.000 2.384 25 A HA 1.057 5.376 4.320 -0.001 0.000 0.312 25 A C -1.255 176.358 177.584 0.048 0.000 1.113 25 A CA -0.606 51.496 52.037 0.109 0.000 0.779 25 A CB 1.777 20.778 19.000 0.003 0.000 1.307 25 A HN 0.971 nan 8.150 nan 0.000 0.436 26 A N -0.125 122.707 122.820 0.021 0.000 2.566 26 A HA 0.608 4.927 4.320 -0.001 0.000 0.297 26 A C 0.651 178.255 177.584 0.033 0.000 1.059 26 A CA 0.281 52.329 52.037 0.017 0.000 0.691 26 A CB 0.576 19.592 19.000 0.028 0.000 1.282 26 A HN 2.010 nan 8.150 nan 0.000 0.401 27 S N 0.128 115.851 115.700 0.038 0.000 2.447 27 S HA -0.012 4.457 4.470 -0.001 0.000 0.233 27 S C 0.249 174.977 174.600 0.213 0.000 1.006 27 S CA 1.699 59.959 58.200 0.100 0.000 0.957 27 S CB -0.147 63.091 63.200 0.064 0.000 0.773 27 S HN 0.722 nan 8.310 nan 0.000 0.507 28 D N -0.344 120.119 120.400 0.106 0.000 2.593 28 D HA 0.464 5.103 4.640 -0.001 0.000 0.251 28 D C 0.789 177.116 176.300 0.045 0.000 1.140 28 D CA -0.666 53.370 54.000 0.060 0.000 0.855 28 D CB 1.000 41.813 40.800 0.022 0.000 1.267 28 D HN 0.062 nan 8.370 nan 0.000 0.532 29 I N 1.707 122.297 120.570 0.032 0.000 2.248 29 I HA -0.302 3.867 4.170 -0.001 0.000 0.248 29 I C 2.049 178.177 176.117 0.019 0.000 1.107 29 I CA 1.308 62.626 61.300 0.030 0.000 1.373 29 I CB -0.155 37.853 38.000 0.013 0.000 1.055 29 I HN 0.421 nan 8.210 nan 0.000 0.418 30 S N 0.747 116.452 115.700 0.008 0.000 2.469 30 S HA -0.095 4.375 4.470 -0.001 0.000 0.238 30 S C 1.850 176.461 174.600 0.017 0.000 0.998 30 S CA 0.777 58.983 58.200 0.009 0.000 0.957 30 S CB -0.634 62.567 63.200 0.002 0.000 0.764 30 S HN 0.440 nan 8.310 nan 0.000 0.514 31 L N -0.647 120.588 121.223 0.020 0.000 2.217 31 L HA 0.088 4.427 4.340 -0.001 0.000 0.211 31 L C 2.020 178.905 176.870 0.025 0.000 1.107 31 L CA 0.641 55.494 54.840 0.021 0.000 0.783 31 L CB -0.206 41.866 42.059 0.021 0.000 0.919 31 L HN 0.310 nan 8.230 nan 0.000 0.442 32 L N -1.875 119.367 121.223 0.031 0.000 2.577 32 L HA 0.193 4.532 4.340 -0.001 0.000 0.225 32 L C 0.679 177.574 176.870 0.043 0.000 1.053 32 L CA 0.535 55.400 54.840 0.041 0.000 0.866 32 L CB -0.181 41.907 42.059 0.050 0.000 1.132 32 L HN -0.002 nan 8.230 nan 0.000 0.486 33 D N 1.594 122.013 120.400 0.032 0.000 2.533 33 D HA 0.325 4.964 4.640 -0.001 0.000 0.236 33 D C 0.449 176.766 176.300 0.028 0.000 1.137 33 D CA 1.258 55.273 54.000 0.025 0.000 0.867 33 D CB 0.573 41.383 40.800 0.016 0.000 1.170 33 D HN 0.360 nan 8.370 nan 0.000 0.474 34 A N 3.460 126.294 122.820 0.024 0.000 2.435 34 A HA -0.179 4.141 4.320 -0.001 0.000 0.686 34 A C 0.826 178.427 177.584 0.027 0.000 0.138 34 A CA 0.433 52.480 52.037 0.017 0.000 0.024 34 A CB -0.781 18.230 19.000 0.018 0.000 3.974 34 A HN 0.658 nan 8.150 nan 0.000 0.548 35 Q N 0.260 120.056 119.800 -0.006 0.000 2.515 35 Q HA -0.036 4.304 4.340 -0.001 0.000 0.212 35 Q C 1.850 177.866 176.000 0.026 0.000 0.970 35 Q CA 1.454 57.240 55.803 -0.029 0.000 0.941 35 Q CB -0.079 28.538 28.738 -0.203 0.000 0.998 35 Q HN 1.426 nan 8.270 nan 0.000 0.518 36 S N -1.674 114.068 115.700 0.069 0.000 2.512 36 S HA 0.289 4.758 4.470 -0.001 0.000 0.216 36 S C 0.726 175.393 174.600 0.113 0.000 1.006 36 S CA 0.072 58.360 58.200 0.146 0.000 0.915 36 S CB 0.377 63.659 63.200 0.136 0.000 0.824 36 S HN 0.294 nan 8.310 nan 0.000 0.497 37 A N 3.531 126.396 122.820 0.075 0.000 2.466 37 A HA 0.539 4.858 4.320 -0.001 0.000 0.238 37 A C -2.195 175.415 177.584 0.044 0.000 1.074 37 A CA -1.124 50.944 52.037 0.052 0.000 0.774 37 A CB -0.339 18.685 19.000 0.040 0.000 1.015 37 A HN 0.487 nan 8.150 nan 0.000 0.498 38 P HA 0.316 nan 4.420 nan 0.000 0.276 38 P C 0.307 177.610 177.300 0.006 0.000 1.244 38 P CA -0.087 63.026 63.100 0.021 0.000 0.801 38 P CB 0.617 32.330 31.700 0.022 0.000 1.006 39 L N -2.263 118.957 121.223 -0.005 0.000 4.696 39 L HA -0.229 4.111 4.340 -0.001 0.000 0.425 39 L C 1.044 177.881 176.870 -0.055 0.000 1.115 39 L CA 0.544 55.373 54.840 -0.018 0.000 0.996 39 L CB -1.431 40.626 42.059 -0.004 0.000 2.077 39 L HN 0.509 nan 8.230 nan 0.000 0.792 40 R N 1.341 121.791 120.500 -0.084 0.000 2.978 40 R HA 0.325 4.664 4.340 -0.001 0.000 0.298 40 R C 0.496 176.522 176.300 -0.457 0.000 1.296 40 R CA -0.062 55.915 56.100 -0.204 0.000 1.181 40 R CB 0.220 30.464 30.300 -0.093 0.000 1.348 40 R HN 0.312 nan 8.270 nan 0.000 0.585 41 V N -1.240 118.490 119.914 -0.306 0.000 3.051 41 V HA 0.263 4.382 4.120 -0.001 0.000 0.306 41 V C -0.621 175.198 176.094 -0.458 0.000 1.083 41 V CA -0.460 61.668 62.300 -0.288 0.000 1.104 41 V CB 0.487 32.268 31.823 -0.069 0.000 1.027 41 V HN 0.150 nan 8.190 nan 0.000 0.483 42 Y N 1.648 121.970 120.300 0.037 0.000 2.447 42 Y HA 0.551 5.101 4.550 -0.001 0.000 0.325 42 Y C 0.261 176.162 175.900 0.002 0.000 0.976 42 Y CA -0.947 57.155 58.100 0.003 0.000 1.280 42 Y CB 1.248 39.682 38.460 -0.043 0.000 1.104 42 Y HN 0.558 nan 8.280 nan 0.000 0.486 43 V N 3.868 123.865 119.914 0.137 0.000 2.720 43 V HA -0.097 4.022 4.120 -0.001 0.000 0.307 43 V C 0.727 176.839 176.094 0.031 0.000 1.071 43 V CA 1.006 63.343 62.300 0.062 0.000 1.199 43 V CB 0.934 32.776 31.823 0.032 0.000 0.900 43 V HN 0.889 nan 8.190 nan 0.000 0.494 44 E N 2.404 122.600 120.200 -0.006 0.000 2.290 44 E HA 0.234 4.584 4.350 -0.001 0.000 0.195 44 E C 0.340 176.911 176.600 -0.048 0.000 0.938 44 E CA -0.024 56.340 56.400 -0.061 0.000 1.018 44 E CB 0.707 30.380 29.700 -0.045 0.000 1.042 44 E HN 0.772 nan 8.360 nan 0.000 0.483 45 E N 0.484 120.679 120.200 -0.008 0.000 2.314 45 E HA 0.341 4.690 4.350 -0.001 0.000 0.272 45 E C -1.819 174.804 176.600 0.038 0.000 0.884 45 E CA -0.618 55.798 56.400 0.026 0.000 0.753 45 E CB 1.655 31.345 29.700 -0.017 0.000 1.213 45 E HN -0.117 nan 8.360 nan 0.000 0.432 46 L N 3.696 124.987 121.223 0.114 0.000 2.298 46 L HA 0.414 4.754 4.340 -0.001 0.000 0.284 46 L C -1.229 175.650 176.870 0.015 0.000 1.013 46 L CA -0.506 54.355 54.840 0.035 0.000 0.824 46 L CB 1.110 43.208 42.059 0.066 0.000 1.221 46 L HN 0.405 nan 8.230 nan 0.000 0.418 47 K N 5.490 125.863 120.400 -0.046 0.000 2.626 47 K HA 0.470 4.789 4.320 -0.001 0.000 0.223 47 K C -2.599 173.960 176.600 -0.069 0.000 0.992 47 K CA -1.434 54.828 56.287 -0.041 0.000 1.024 47 K CB 1.220 33.699 32.500 -0.035 0.000 1.225 47 K HN 0.227 nan 8.250 nan 0.000 0.498 48 P HA -0.005 nan 4.420 nan 0.000 0.275 48 P C -0.307 176.966 177.300 -0.044 0.000 1.270 48 P CA -0.237 62.816 63.100 -0.079 0.000 0.791 48 P CB 0.664 32.328 31.700 -0.059 0.000 1.089 49 T N -5.441 109.096 114.554 -0.028 0.000 2.907 49 T HA 0.446 4.796 4.350 -0.001 0.000 0.292 49 T C -2.234 172.466 174.700 0.000 0.000 1.043 49 T CA -2.217 59.874 62.100 -0.014 0.000 1.003 49 T CB 1.258 70.120 68.868 -0.011 0.000 1.084 49 T HN 0.043 nan 8.240 nan 0.000 0.483 50 P HA -0.113 nan 4.420 nan 0.000 0.217 50 P C 0.729 178.036 177.300 0.011 0.000 1.148 50 P CA 1.223 64.324 63.100 0.003 0.000 0.828 50 P CB -0.078 31.621 31.700 -0.000 0.000 0.783 51 E N -1.655 118.554 120.200 0.014 0.000 2.511 51 E HA 0.198 4.548 4.350 -0.001 0.000 0.196 51 E C 1.486 178.109 176.600 0.038 0.000 1.066 51 E CA 0.694 57.107 56.400 0.021 0.000 0.871 51 E CB -0.766 28.945 29.700 0.019 0.000 0.863 51 E HN 0.222 nan 8.360 nan 0.000 0.520 52 G N 0.458 109.285 108.800 0.045 0.000 2.213 52 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.236 52 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.236 52 G C 0.024 175.000 174.900 0.128 0.000 0.991 52 G CA 0.078 45.226 45.100 0.081 0.000 0.629 52 G HN 0.263 nan 8.290 nan 0.000 0.517 53 D N -0.260 120.191 120.400 0.085 0.000 2.398 53 D HA 0.602 5.241 4.640 -0.001 0.000 0.247 53 D C 0.193 176.466 176.300 -0.045 0.000 1.227 53 D CA 0.115 54.162 54.000 0.080 0.000 0.980 53 D CB 1.506 42.335 40.800 0.048 0.000 1.106 53 D HN 0.367 nan 8.370 nan 0.000 0.493 54 L N 0.507 121.624 121.223 -0.177 0.000 2.406 54 L HA 0.272 4.611 4.340 -0.001 0.000 0.272 54 L C -0.881 175.846 176.870 -0.238 0.000 0.980 54 L CA -0.415 54.238 54.840 -0.313 0.000 0.831 54 L CB 1.652 43.279 42.059 -0.720 0.000 1.253 54 L HN 0.283 nan 8.230 nan 0.000 0.406 55 E N 6.930 127.030 120.200 -0.167 0.000 2.129 55 E HA 0.409 4.758 4.350 -0.001 0.000 0.268 55 E C -1.464 175.060 176.600 -0.127 0.000 0.900 55 E CA -0.720 55.607 56.400 -0.122 0.000 0.755 55 E CB 1.483 31.137 29.700 -0.076 0.000 1.117 55 E HN 0.710 nan 8.360 nan 0.000 0.410 56 I N 3.398 123.887 120.570 -0.134 0.000 2.406 56 I HA 0.409 4.579 4.170 -0.001 0.000 0.290 56 I C -1.654 174.412 176.117 -0.086 0.000 0.999 56 I CA -1.089 60.129 61.300 -0.137 0.000 1.124 56 I CB 1.031 38.902 38.000 -0.215 0.000 1.289 56 I HN 0.471 nan 8.210 nan 0.000 0.441 57 L N 7.403 128.588 121.223 -0.063 0.000 2.325 57 L HA 0.770 5.109 4.340 -0.001 0.000 0.278 57 L C -0.477 176.378 176.870 -0.027 0.000 1.023 57 L CA -0.545 54.272 54.840 -0.039 0.000 0.811 57 L CB 1.583 43.623 42.059 -0.032 0.000 1.249 57 L HN 0.710 nan 8.230 nan 0.000 0.431 58 L N 0.171 121.389 121.223 -0.008 0.000 2.801 58 L HA 0.721 5.061 4.340 -0.001 0.000 0.264 58 L C -1.130 175.764 176.870 0.039 0.000 1.086 58 L CA -0.855 53.996 54.840 0.020 0.000 0.920 58 L CB 1.526 43.599 42.059 0.024 0.000 1.529 58 L HN 0.500 nan 8.230 nan 0.000 0.399 59 Q N -0.162 119.692 119.800 0.090 0.000 2.301 59 Q HA 0.764 5.103 4.340 -0.001 0.000 0.267 59 Q C -1.203 174.875 176.000 0.131 0.000 1.035 59 Q CA -0.845 55.028 55.803 0.117 0.000 0.856 59 Q CB 2.727 31.567 28.738 0.170 0.000 1.337 59 Q HN 0.452 nan 8.270 nan 0.000 0.450 60 K N 0.779 121.246 120.400 0.111 0.000 2.502 60 K HA 0.278 4.597 4.320 -0.001 0.000 0.257 60 K C -1.657 175.053 176.600 0.183 0.000 0.938 60 K CA -0.699 55.666 56.287 0.129 0.000 0.819 60 K CB 1.787 34.320 32.500 0.055 0.000 1.333 60 K HN 0.667 nan 8.250 nan 0.000 0.434 61 W N 5.434 126.784 121.300 0.084 0.000 2.387 61 W HA 0.116 4.776 4.660 -0.000 0.000 0.310 61 W C 0.236 176.784 176.519 0.048 0.000 1.181 61 W CA 0.141 57.532 57.345 0.077 0.000 1.333 61 W CB 0.775 30.299 29.460 0.106 0.000 1.286 61 W HN 0.787 nan 8.180 nan 0.000 0.455 62 E N 2.918 123.075 120.200 -0.071 0.000 2.205 62 E HA -0.052 4.298 4.350 -0.001 0.000 0.219 62 E C 1.016 177.601 176.600 -0.025 0.000 0.948 62 E CA -0.311 56.086 56.400 -0.004 0.000 0.993 62 E CB -0.143 29.531 29.700 -0.044 0.000 1.441 62 E HN 0.434 nan 8.360 nan 0.000 0.511 63 N N 1.313 119.929 118.700 -0.141 0.000 2.245 63 N HA -0.076 4.664 4.740 -0.001 0.000 0.269 63 N C -0.060 175.352 175.510 -0.163 0.000 1.278 63 N CA 0.392 53.381 53.050 -0.102 0.000 0.920 63 N CB 0.116 38.536 38.487 -0.111 0.000 1.012 63 N HN -0.037 nan 8.380 nan 0.000 0.467 64 D N 0.543 120.891 120.400 -0.087 0.000 2.663 64 D HA 0.117 4.757 4.640 -0.001 0.000 0.243 64 D C -0.607 175.462 176.300 -0.385 0.000 1.218 64 D CA 0.415 54.422 54.000 0.012 0.000 0.846 64 D CB -0.284 40.587 40.800 0.119 0.000 1.014 64 D HN 0.381 nan 8.370 nan 0.000 0.476 65 E N -1.030 118.601 120.200 -0.949 0.000 2.392 65 E HA 0.356 4.705 4.350 -0.001 0.000 0.269 65 E C -0.875 174.773 176.600 -1.588 0.000 0.924 65 E CA -1.018 54.772 56.400 -1.016 0.000 0.784 65 E CB 1.349 30.766 29.700 -0.472 0.000 1.292 65 E HN -0.079 nan 8.360 nan 0.000 0.447 66 c N 2.389 120.459 118.600 -0.883 0.000 2.210 66 c HA 0.632 5.201 4.570 -0.001 0.000 0.377 66 c C 0.527 174.519 174.090 -0.164 0.000 1.037 66 c CA -0.384 55.767 56.329 -0.295 0.000 1.405 66 c CB -2.412 40.148 42.510 0.084 0.000 1.802 66 c HN 0.644 nan 8.230 nan 0.000 0.495 67 A N 4.928 127.647 122.820 -0.169 0.000 2.407 67 A HA 0.408 4.727 4.320 -0.001 0.000 0.248 67 A C -0.060 177.509 177.584 -0.025 0.000 1.082 67 A CA 0.088 52.064 52.037 -0.102 0.000 0.785 67 A CB 0.305 19.245 19.000 -0.099 0.000 1.020 67 A HN 0.892 nan 8.150 nan 0.000 0.489 68 Q N 1.004 120.788 119.800 -0.027 0.000 2.316 68 Q HA 0.444 4.784 4.340 -0.001 0.000 0.264 68 Q C -0.946 175.047 176.000 -0.011 0.000 0.987 68 Q CA -0.608 55.191 55.803 -0.007 0.000 0.852 68 Q CB 1.060 29.791 28.738 -0.012 0.000 1.287 68 Q HN 0.768 nan 8.270 nan 0.000 0.448 69 K N 2.347 122.745 120.400 -0.003 0.000 2.349 69 K HA 0.525 4.844 4.320 -0.001 0.000 0.243 69 K C -0.923 175.670 176.600 -0.012 0.000 1.058 69 K CA -0.989 55.294 56.287 -0.008 0.000 0.871 69 K CB 1.633 34.132 32.500 -0.003 0.000 1.337 69 K HN 0.324 nan 8.250 nan 0.000 0.469 70 K N 2.019 122.410 120.400 -0.015 0.000 2.705 70 K HA 0.295 4.615 4.320 -0.001 0.000 0.238 70 K C -1.284 175.301 176.600 -0.025 0.000 0.996 70 K CA -0.354 55.919 56.287 -0.023 0.000 1.007 70 K CB 0.585 33.070 32.500 -0.024 0.000 1.206 70 K HN 0.537 nan 8.250 nan 0.000 0.488 71 I N 4.463 125.014 120.570 -0.032 0.000 2.395 71 I HA 0.236 4.406 4.170 -0.001 0.000 0.289 71 I C 0.165 176.253 176.117 -0.049 0.000 1.023 71 I CA -0.464 60.818 61.300 -0.031 0.000 1.350 71 I CB 0.886 38.871 38.000 -0.025 0.000 1.409 71 I HN 0.419 nan 8.210 nan 0.000 0.507 72 I N 5.990 126.540 120.570 -0.034 0.000 2.354 72 I HA 0.497 4.666 4.170 -0.001 0.000 0.292 72 I C -0.036 176.065 176.117 -0.028 0.000 0.989 72 I CA 0.019 61.295 61.300 -0.040 0.000 1.188 72 I CB 1.609 39.595 38.000 -0.023 0.000 1.342 72 I HN 0.620 nan 8.210 nan 0.000 0.457 73 A N 6.368 129.155 122.820 -0.055 0.000 2.277 73 A HA 0.497 4.816 4.320 -0.001 0.000 0.318 73 A C -0.278 177.356 177.584 0.083 0.000 1.339 73 A CA -0.597 51.434 52.037 -0.010 0.000 0.875 73 A CB 0.127 19.042 19.000 -0.141 0.000 1.158 73 A HN 0.685 nan 8.150 nan 0.000 0.514 74 E N 2.121 122.401 120.200 0.134 0.000 2.344 74 E HA 0.146 4.495 4.350 -0.001 0.000 0.270 74 E C 0.209 176.972 176.600 0.273 0.000 1.021 74 E CA -0.195 56.300 56.400 0.158 0.000 0.887 74 E CB 0.971 30.724 29.700 0.089 0.000 0.997 74 E HN 0.734 nan 8.360 nan 0.000 0.429 75 K N 1.303 121.872 120.400 0.281 0.000 2.230 75 K HA 0.187 4.507 4.320 -0.001 0.000 0.253 75 K C 0.060 176.650 176.600 -0.017 0.000 1.008 75 K CA -0.274 56.091 56.287 0.130 0.000 0.910 75 K CB 0.771 33.347 32.500 0.127 0.000 0.994 75 K HN 0.525 nan 8.250 nan 0.000 0.495 76 T N -2.152 112.322 114.554 -0.133 0.000 2.626 76 T HA 0.287 4.637 4.350 -0.001 0.000 0.279 76 T C 0.742 175.388 174.700 -0.091 0.000 0.983 76 T CA -1.014 61.032 62.100 -0.091 0.000 1.059 76 T CB 0.955 69.765 68.868 -0.096 0.000 1.396 76 T HN 0.534 nan 8.240 nan 0.000 0.519 77 K N -0.509 119.852 120.400 -0.066 0.000 2.152 77 K HA 0.017 4.336 4.320 -0.001 0.000 0.206 77 K C 0.244 176.800 176.600 -0.074 0.000 1.048 77 K CA 1.011 57.265 56.287 -0.055 0.000 0.933 77 K CB -0.502 31.975 32.500 -0.038 0.000 0.721 77 K HN 0.462 nan 8.250 nan 0.000 0.447 78 I N 1.235 121.741 120.570 -0.105 0.000 2.342 78 I HA 0.076 4.246 4.170 -0.001 0.000 0.291 78 I C -1.757 174.234 176.117 -0.210 0.000 1.010 78 I CA -2.328 58.897 61.300 -0.126 0.000 1.308 78 I CB 1.230 39.161 38.000 -0.115 0.000 1.400 78 I HN -0.141 nan 8.210 nan 0.000 0.488 79 P HA -0.118 nan 4.420 nan 0.000 0.220 79 P C 0.990 178.100 177.300 -0.317 0.000 1.148 79 P CA 0.941 63.931 63.100 -0.183 0.000 0.803 79 P CB 0.314 31.976 31.700 -0.064 0.000 0.782 80 A N -1.439 121.227 122.820 -0.256 0.000 2.238 80 A HA 0.183 4.502 4.320 -0.001 0.000 0.210 80 A C 0.740 178.137 177.584 -0.311 0.000 1.179 80 A CA 0.350 52.279 52.037 -0.181 0.000 0.827 80 A CB -0.103 18.872 19.000 -0.041 0.000 0.856 80 A HN 0.024 nan 8.150 nan 0.000 0.488 81 V N 0.806 120.423 119.914 -0.496 0.000 2.417 81 V HA 0.561 4.680 4.120 -0.001 0.000 0.291 81 V C -1.033 174.701 176.094 -0.600 0.000 1.024 81 V CA -0.446 61.645 62.300 -0.348 0.000 0.861 81 V CB 0.830 32.557 31.823 -0.160 0.000 0.985 81 V HN 0.316 nan 8.190 nan 0.000 0.436 82 F N 2.693 122.653 119.950 0.018 0.000 2.546 82 F HA 0.715 5.241 4.527 -0.001 0.000 0.320 82 F C 0.031 175.839 175.800 0.015 0.000 1.076 82 F CA -1.141 56.865 58.000 0.009 0.000 0.928 82 F CB 1.860 40.857 39.000 -0.005 0.000 1.189 82 F HN 0.209 nan 8.300 nan 0.000 0.465 83 K N 2.675 123.186 120.400 0.185 0.000 2.185 83 K HA 0.741 5.060 4.320 -0.001 0.000 0.269 83 K C -0.895 175.762 176.600 0.096 0.000 0.987 83 K CA -0.418 55.934 56.287 0.108 0.000 0.865 83 K CB 0.941 33.480 32.500 0.066 0.000 1.090 83 K HN 0.646 nan 8.250 nan 0.000 0.450 84 I N -1.967 118.648 120.570 0.075 0.000 3.322 84 I HA 0.624 4.794 4.170 -0.001 0.000 0.313 84 I C -0.646 175.495 176.117 0.041 0.000 1.129 84 I CA -0.624 60.708 61.300 0.053 0.000 0.963 84 I CB 2.372 40.403 38.000 0.052 0.000 1.273 84 I HN 0.374 nan 8.210 nan 0.000 0.473 85 D N 1.763 122.181 120.400 0.030 0.000 2.992 85 D HA 0.598 5.237 4.640 -0.001 0.000 0.372 85 D C -1.006 175.306 176.300 0.021 0.000 1.374 85 D CA 0.038 54.052 54.000 0.025 0.000 0.769 85 D CB 0.948 41.760 40.800 0.019 0.000 1.215 85 D HN 0.894 nan 8.370 nan 0.000 0.473 86 A N 0.219 123.054 122.820 0.025 0.000 2.498 86 A HA 0.661 4.980 4.320 -0.001 0.000 0.298 86 A C 0.520 178.121 177.584 0.027 0.000 1.075 86 A CA -0.480 51.570 52.037 0.022 0.000 0.714 86 A CB 0.874 19.884 19.000 0.017 0.000 1.299 86 A HN 0.283 nan 8.150 nan 0.000 0.407 87 L N 0.233 121.470 121.223 0.023 0.000 4.291 87 L HA -0.295 4.044 4.340 -0.001 0.000 0.413 87 L C 0.562 177.445 176.870 0.023 0.000 1.162 87 L CA 0.824 55.678 54.840 0.023 0.000 0.961 87 L CB -2.284 39.793 42.059 0.030 0.000 2.095 87 L HN 1.091 nan 8.230 nan 0.000 0.838 88 N N -1.263 117.450 118.700 0.021 0.000 2.800 88 N HA -0.159 4.580 4.740 -0.001 0.000 0.250 88 N C 0.213 175.737 175.510 0.024 0.000 1.078 88 N CA 1.221 54.283 53.050 0.020 0.000 0.804 88 N CB -0.060 38.438 38.487 0.018 0.000 1.135 88 N HN 0.578 nan 8.380 nan 0.000 0.565 89 E N -0.296 119.922 120.200 0.030 0.000 2.259 89 E HA 0.349 4.698 4.350 -0.001 0.000 0.257 89 E C 0.724 177.347 176.600 0.039 0.000 0.998 89 E CA -0.415 56.007 56.400 0.037 0.000 0.866 89 E CB 0.901 30.631 29.700 0.050 0.000 1.220 89 E HN 0.411 nan 8.360 nan 0.000 0.415 90 N N -0.831 117.895 118.700 0.043 0.000 2.011 90 N HA 0.032 4.771 4.740 -0.001 0.000 0.228 90 N C -0.420 175.124 175.510 0.056 0.000 1.378 90 N CA 0.003 53.079 53.050 0.043 0.000 0.852 90 N CB 0.932 39.438 38.487 0.032 0.000 1.111 90 N HN 0.069 nan 8.380 nan 0.000 0.497 91 K N 0.739 121.179 120.400 0.067 0.000 2.427 91 K HA 0.524 4.843 4.320 -0.001 0.000 0.252 91 K C -1.380 175.295 176.600 0.125 0.000 0.931 91 K CA -0.656 55.681 56.287 0.083 0.000 0.793 91 K CB 3.406 35.941 32.500 0.058 0.000 1.211 91 K HN -0.148 nan 8.250 nan 0.000 0.426 92 V N 4.473 124.491 119.914 0.174 0.000 2.376 92 V HA 0.306 4.425 4.120 -0.001 0.000 0.287 92 V C -0.805 175.449 176.094 0.267 0.000 1.015 92 V CA -0.945 61.509 62.300 0.256 0.000 0.834 92 V CB 1.473 33.459 31.823 0.272 0.000 1.001 92 V HN 0.465 nan 8.190 nan 0.000 0.428 93 L N 6.038 127.396 121.223 0.226 0.000 2.272 93 L HA 0.548 4.888 4.340 -0.001 0.000 0.289 93 L C -0.003 177.009 176.870 0.237 0.000 1.032 93 L CA -0.533 54.414 54.840 0.177 0.000 0.810 93 L CB 1.411 43.527 42.059 0.094 0.000 1.205 93 L HN 0.316 nan 8.230 nan 0.000 0.422 94 V N 5.071 125.121 119.914 0.228 0.000 2.368 94 V HA 0.124 4.244 4.120 -0.001 0.000 0.266 94 V C 1.241 177.411 176.094 0.127 0.000 1.045 94 V CA -0.362 62.061 62.300 0.205 0.000 0.899 94 V CB 1.477 33.412 31.823 0.186 0.000 1.006 94 V HN 0.575 nan 8.190 nan 0.000 0.470 95 L N 2.918 124.216 121.223 0.126 0.000 2.084 95 L HA 0.282 4.621 4.340 -0.001 0.000 0.202 95 L C 0.753 177.673 176.870 0.084 0.000 1.074 95 L CA 1.532 56.429 54.840 0.096 0.000 0.757 95 L CB -0.326 41.797 42.059 0.106 0.000 0.918 95 L HN 0.840 nan 8.230 nan 0.000 0.444 96 D N -2.987 117.471 120.400 0.097 0.000 2.623 96 D HA 0.490 5.130 4.640 -0.001 0.000 0.241 96 D C -1.160 175.108 176.300 -0.053 0.000 1.241 96 D CA -0.236 53.817 54.000 0.088 0.000 0.788 96 D CB 1.833 42.772 40.800 0.232 0.000 1.413 96 D HN -0.094 nan 8.370 nan 0.000 0.429 97 T N 0.415 114.770 114.554 -0.332 0.000 3.128 97 T HA 0.320 4.670 4.350 -0.001 0.000 0.363 97 T C -1.172 172.981 174.700 -0.912 0.000 1.610 97 T CA -0.400 61.178 62.100 -0.871 0.000 1.126 97 T CB 0.914 69.406 68.868 -0.626 0.000 1.416 97 T HN 0.416 nan 8.240 nan 0.000 0.480 98 D N 1.964 121.770 120.400 -0.991 0.000 2.369 98 D HA 0.147 4.786 4.640 -0.001 0.000 0.211 98 D C 0.880 177.060 176.300 -0.200 0.000 1.077 98 D CA 0.224 53.971 54.000 -0.420 0.000 0.842 98 D CB -0.233 40.532 40.800 -0.059 0.000 0.947 98 D HN 0.648 nan 8.370 nan 0.000 0.509 99 Y N 0.144 120.427 120.300 -0.028 0.000 2.865 99 Y HA -0.395 4.154 4.550 -0.001 0.000 0.480 99 Y C 1.627 177.599 175.900 0.120 0.000 1.252 99 Y CA 1.704 59.876 58.100 0.120 0.000 2.596 99 Y CB -1.561 36.938 38.460 0.065 0.000 0.917 99 Y HN 0.155 nan 8.280 nan 0.000 0.522 100 K N 0.104 120.618 120.400 0.191 0.000 2.211 100 K HA 0.119 4.438 4.320 -0.001 0.000 0.201 100 K C 1.695 178.322 176.600 0.046 0.000 1.052 100 K CA 1.208 57.547 56.287 0.086 0.000 0.973 100 K CB 0.096 32.648 32.500 0.088 0.000 0.766 100 K HN 0.301 nan 8.250 nan 0.000 0.466 101 K N -0.229 120.253 120.400 0.137 0.000 2.267 101 K HA 0.114 4.433 4.320 -0.001 0.000 0.213 101 K C 0.073 176.899 176.600 0.377 0.000 1.060 101 K CA 0.289 56.702 56.287 0.210 0.000 0.935 101 K CB 0.421 33.098 32.500 0.294 0.000 1.096 101 K HN 0.062 nan 8.250 nan 0.000 0.468 102 Y N -0.357 120.137 120.300 0.324 0.000 2.570 102 Y HA 0.718 5.267 4.550 -0.001 0.000 0.345 102 Y C -1.107 174.969 175.900 0.294 0.000 1.014 102 Y CA -1.596 56.732 58.100 0.379 0.000 1.063 102 Y CB 1.101 39.665 38.460 0.173 0.000 1.272 102 Y HN -0.079 nan 8.280 nan 0.000 0.477 103 L N 3.448 124.674 121.223 0.005 0.000 2.436 103 L HA 0.616 4.956 4.340 -0.001 0.000 0.268 103 L C -1.966 174.890 176.870 -0.023 0.000 0.974 103 L CA -0.755 53.885 54.840 -0.332 0.000 0.826 103 L CB 1.808 43.288 42.059 -0.966 0.000 1.291 103 L HN 0.803 nan 8.230 nan 0.000 0.406 104 L N 5.916 127.199 121.223 0.100 0.000 2.298 104 L HA 0.564 4.904 4.340 -0.001 0.000 0.284 104 L C -0.834 176.166 176.870 0.218 0.000 1.013 104 L CA -0.548 54.413 54.840 0.202 0.000 0.824 104 L CB 1.217 43.454 42.059 0.297 0.000 1.221 104 L HN 0.575 nan 8.230 nan 0.000 0.418 105 F N 2.241 122.206 119.950 0.025 0.000 2.629 105 F HA 0.854 5.380 4.527 -0.001 0.000 0.316 105 F C -0.910 174.929 175.800 0.065 0.000 1.081 105 F CA -1.073 56.940 58.000 0.021 0.000 0.954 105 F CB 1.327 40.300 39.000 -0.046 0.000 1.337 105 F HN 0.321 nan 8.300 nan 0.000 0.474 106 c N 2.119 120.610 118.600 -0.182 0.000 2.971 106 c HA 0.799 5.369 4.570 -0.001 0.000 0.310 106 c C -0.569 173.457 174.090 -0.106 0.000 1.285 106 c CA -0.837 55.320 56.329 -0.286 0.000 1.593 106 c CB 1.945 44.404 42.510 -0.084 0.000 2.076 106 c HN 0.922 nan 8.230 nan 0.000 0.472 107 M N 2.105 121.640 119.600 -0.108 0.000 2.464 107 M HA 0.526 5.005 4.480 -0.001 0.000 0.308 107 M C -0.833 175.475 176.300 0.012 0.000 1.127 107 M CA 0.032 55.349 55.300 0.027 0.000 0.913 107 M CB 2.057 34.688 32.600 0.052 0.000 1.689 107 M HN 0.908 nan 8.290 nan 0.000 0.445 108 E N 2.371 122.593 120.200 0.036 0.000 2.380 108 E HA 0.284 4.633 4.350 -0.001 0.000 0.281 108 E C -1.984 174.634 176.600 0.030 0.000 0.999 108 E CA -0.955 55.459 56.400 0.024 0.000 0.800 108 E CB 1.595 31.304 29.700 0.015 0.000 1.228 108 E HN 0.581 nan 8.360 nan 0.000 0.436 109 N N 1.850 120.564 118.700 0.023 0.000 2.426 109 N HA 0.031 4.770 4.740 -0.001 0.000 0.257 109 N C 0.855 176.376 175.510 0.017 0.000 1.002 109 N CA 0.484 53.548 53.050 0.022 0.000 0.942 109 N CB 1.729 40.227 38.487 0.019 0.000 1.112 109 N HN 0.650 nan 8.380 nan 0.000 0.499 110 S N 3.522 119.232 115.700 0.017 0.000 2.402 110 S HA -0.215 4.254 4.470 -0.001 0.000 0.233 110 S C 1.859 176.465 174.600 0.010 0.000 1.030 110 S CA 1.369 59.577 58.200 0.013 0.000 1.003 110 S CB -0.254 62.953 63.200 0.012 0.000 0.813 110 S HN 0.603 nan 8.310 nan 0.000 0.477 111 A N 0.816 123.642 122.820 0.011 0.000 1.908 111 A HA 0.008 4.327 4.320 -0.001 0.000 0.218 111 A C 1.504 179.093 177.584 0.008 0.000 1.181 111 A CA 1.671 53.713 52.037 0.009 0.000 0.627 111 A CB -0.261 18.745 19.000 0.010 0.000 0.818 111 A HN 0.533 nan 8.150 nan 0.000 0.445 112 E N -1.957 118.248 120.200 0.010 0.000 3.011 112 E HA 0.240 4.589 4.350 -0.001 0.000 0.315 112 E C -2.437 174.169 176.600 0.011 0.000 1.176 112 E CA -1.642 54.764 56.400 0.009 0.000 0.819 112 E CB 1.011 30.716 29.700 0.008 0.000 1.508 112 E HN 0.111 nan 8.360 nan 0.000 0.381 113 P HA -0.149 nan 4.420 nan 0.000 0.216 113 P C 1.163 178.469 177.300 0.010 0.000 1.153 113 P CA 1.110 64.215 63.100 0.009 0.000 0.858 113 P CB 0.555 32.259 31.700 0.006 0.000 0.789 114 E N -0.900 119.308 120.200 0.013 0.000 2.097 114 E HA -0.229 4.120 4.350 -0.001 0.000 0.196 114 E C 1.707 178.325 176.600 0.029 0.000 1.000 114 E CA 1.100 57.513 56.400 0.022 0.000 0.804 114 E CB -0.211 29.503 29.700 0.023 0.000 0.740 114 E HN 0.129 nan 8.360 nan 0.000 0.454 115 Q N -1.145 118.667 119.800 0.021 0.000 2.247 115 Q HA 0.109 4.448 4.340 -0.001 0.000 0.204 115 Q C 0.629 176.639 176.000 0.018 0.000 0.872 115 Q CA 0.331 56.146 55.803 0.019 0.000 0.951 115 Q CB 1.243 29.988 28.738 0.010 0.000 1.099 115 Q HN 0.240 nan 8.270 nan 0.000 0.501 116 S N -1.911 113.798 115.700 0.016 0.000 2.684 116 S HA 0.140 4.609 4.470 -0.001 0.000 0.268 116 S C 0.371 174.976 174.600 0.007 0.000 1.075 116 S CA -0.498 57.710 58.200 0.013 0.000 1.184 116 S CB 0.239 63.447 63.200 0.014 0.000 1.129 116 S HN 0.158 nan 8.310 nan 0.000 0.630 117 L N 3.484 124.710 121.223 0.004 0.000 2.562 117 L HA 0.520 4.860 4.340 -0.001 0.000 0.271 117 L C -0.428 176.429 176.870 -0.022 0.000 1.167 117 L CA 0.179 55.012 54.840 -0.011 0.000 0.917 117 L CB 0.815 42.865 42.059 -0.016 0.000 1.187 117 L HN 0.203 nan 8.230 nan 0.000 0.482 118 V N 6.291 126.178 119.914 -0.045 0.000 2.686 118 V HA 0.554 4.674 4.120 -0.001 0.000 0.306 118 V C -0.968 175.041 176.094 -0.141 0.000 1.065 118 V CA -0.451 61.811 62.300 -0.062 0.000 0.894 118 V CB 1.710 33.504 31.823 -0.048 0.000 1.004 118 V HN 0.951 nan 8.190 nan 0.000 0.424 119 c N 5.964 124.510 118.600 -0.090 0.000 2.455 119 c HA 0.682 5.251 4.570 -0.001 0.000 0.320 119 c C -0.287 173.847 174.090 0.073 0.000 1.226 119 c CA -0.669 55.600 56.329 -0.099 0.000 1.569 119 c CB 1.502 44.013 42.510 0.002 0.000 2.200 119 c HN 0.896 nan 8.230 nan 0.000 0.491 120 Q N 0.480 120.170 119.800 -0.184 0.000 2.377 120 Q HA 0.459 4.798 4.340 -0.001 0.000 0.271 120 Q C -1.012 174.808 176.000 -0.299 0.000 1.077 120 Q CA -0.376 55.319 55.803 -0.180 0.000 0.820 120 Q CB 2.456 31.113 28.738 -0.136 0.000 1.347 120 Q HN 0.845 nan 8.270 nan 0.000 0.444 121 C N 4.000 122.889 119.300 -0.685 0.000 2.273 121 C HA 0.581 5.040 4.460 -0.001 0.000 0.328 121 C C -0.462 174.478 174.990 -0.085 0.000 1.275 121 C CA -0.370 58.354 59.018 -0.490 0.000 1.704 121 C CB -0.907 26.334 27.740 -0.833 0.000 2.326 121 C HN 0.671 nan 8.230 nan 0.000 0.517 122 L N 6.716 127.974 121.223 0.059 0.000 2.325 122 L HA 0.799 5.138 4.340 -0.001 0.000 0.278 122 L C -0.210 176.979 176.870 0.532 0.000 1.023 122 L CA -0.486 54.478 54.840 0.207 0.000 0.811 122 L CB 1.871 43.872 42.059 -0.097 0.000 1.249 122 L HN 0.613 nan 8.230 nan 0.000 0.431 123 V N -0.337 119.997 119.914 0.700 0.000 2.925 123 V HA 0.525 4.645 4.120 -0.001 0.000 0.311 123 V C 0.550 176.863 176.094 0.366 0.000 1.104 123 V CA -0.969 61.671 62.300 0.567 0.000 0.954 123 V CB 2.050 34.056 31.823 0.306 0.000 1.022 123 V HN 0.665 nan 8.190 nan 0.000 0.427 124 R N 1.232 121.685 120.500 -0.077 0.000 2.092 124 R HA 0.059 4.399 4.340 -0.001 0.000 0.231 124 R C 0.948 177.264 176.300 0.026 0.000 1.119 124 R CA 1.503 57.399 56.100 -0.339 0.000 0.970 124 R CB -0.417 29.623 30.300 -0.434 0.000 0.864 124 R HN 0.969 nan 8.270 nan 0.000 0.440 125 T N 0.097 114.669 114.554 0.030 0.000 2.925 125 T HA 0.338 4.688 4.350 -0.001 0.000 0.285 125 T C -2.427 172.039 174.700 -0.390 0.000 1.021 125 T CA -2.108 59.940 62.100 -0.086 0.000 1.042 125 T CB 2.579 71.395 68.868 -0.086 0.000 1.037 125 T HN -0.060 nan 8.240 nan 0.000 0.481 126 P HA 0.239 nan 4.420 nan 0.000 0.237 126 P C -0.830 176.224 177.300 -0.410 0.000 1.723 126 P CA -0.209 62.255 63.100 -1.060 0.000 0.882 126 P CB -0.620 30.451 31.700 -1.047 0.000 1.810 127 E N -1.058 118.997 120.200 -0.242 0.000 2.293 127 E HA 0.386 4.736 4.350 -0.001 0.000 0.270 127 E C -0.503 176.068 176.600 -0.047 0.000 0.879 127 E CA -1.380 54.952 56.400 -0.113 0.000 0.756 127 E CB 1.607 31.259 29.700 -0.081 0.000 1.208 127 E HN -0.248 nan 8.360 nan 0.000 0.428 128 V N 1.692 121.596 119.914 -0.017 0.000 2.644 128 V HA -0.066 4.053 4.120 -0.001 0.000 0.305 128 V C -0.150 175.953 176.094 0.015 0.000 1.053 128 V CA 0.758 63.066 62.300 0.014 0.000 1.186 128 V CB 0.189 32.023 31.823 0.017 0.000 0.895 128 V HN 0.809 nan 8.190 nan 0.000 0.490 129 D N 2.570 122.988 120.400 0.030 0.000 2.375 129 D HA 0.280 4.919 4.640 -0.001 0.000 0.259 129 D C 0.694 177.007 176.300 0.021 0.000 1.235 129 D CA -0.489 53.530 54.000 0.031 0.000 0.924 129 D CB 0.835 41.669 40.800 0.056 0.000 1.143 129 D HN 0.517 nan 8.370 nan 0.000 0.529 130 D N 2.391 122.799 120.400 0.013 0.000 2.190 130 D HA -0.211 4.429 4.640 -0.001 0.000 0.200 130 D C 1.351 177.646 176.300 -0.009 0.000 0.992 130 D CA 0.962 54.967 54.000 0.007 0.000 0.854 130 D CB 0.255 41.058 40.800 0.006 0.000 0.936 130 D HN 0.667 nan 8.370 nan 0.000 0.462 131 E N 0.533 120.724 120.200 -0.015 0.000 2.097 131 E HA -0.186 4.164 4.350 -0.001 0.000 0.196 131 E C 2.054 178.582 176.600 -0.121 0.000 1.000 131 E CA 1.254 57.626 56.400 -0.047 0.000 0.804 131 E CB -0.030 29.656 29.700 -0.023 0.000 0.740 131 E HN 0.289 nan 8.360 nan 0.000 0.454 132 A N 0.727 123.483 122.820 -0.106 0.000 1.861 132 A HA -0.068 4.252 4.320 -0.001 0.000 0.212 132 A C 2.131 179.663 177.584 -0.086 0.000 1.199 132 A CA 0.612 52.529 52.037 -0.200 0.000 0.613 132 A CB -0.446 18.536 19.000 -0.031 0.000 0.846 132 A HN 0.075 nan 8.150 nan 0.000 0.446 133 L N 0.089 121.316 121.223 0.007 0.000 2.187 133 L HA -0.175 4.164 4.340 -0.001 0.000 0.213 133 L C 2.305 179.243 176.870 0.115 0.000 1.100 133 L CA 1.937 56.844 54.840 0.111 0.000 0.765 133 L CB -0.627 41.492 42.059 0.098 0.000 0.904 133 L HN 0.564 nan 8.230 nan 0.000 0.437 134 E N 0.379 120.593 120.200 0.024 0.000 2.058 134 E HA -0.268 4.082 4.350 -0.001 0.000 0.194 134 E C 2.097 178.694 176.600 -0.005 0.000 0.997 134 E CA 1.462 57.863 56.400 0.001 0.000 0.801 134 E CB 0.074 29.758 29.700 -0.027 0.000 0.746 134 E HN 0.389 nan 8.360 nan 0.000 0.450 135 K N -0.547 119.825 120.400 -0.046 0.000 2.211 135 K HA -0.104 4.215 4.320 -0.001 0.000 0.203 135 K C 1.808 178.452 176.600 0.072 0.000 1.050 135 K CA 0.836 57.098 56.287 -0.042 0.000 0.945 135 K CB -0.183 32.201 32.500 -0.194 0.000 0.732 135 K HN 0.121 nan 8.250 nan 0.000 0.451 136 F N 2.435 122.347 119.950 -0.063 0.000 2.134 136 F HA -0.212 4.314 4.527 -0.001 0.000 0.299 136 F C 1.607 177.391 175.800 -0.027 0.000 1.097 136 F CA 1.479 59.465 58.000 -0.023 0.000 1.264 136 F CB -0.183 38.815 39.000 -0.004 0.000 1.001 136 F HN 0.028 nan 8.300 nan 0.000 0.479 137 D N 0.427 120.816 120.400 -0.018 0.000 2.097 137 D HA -0.182 4.457 4.640 -0.001 0.000 0.195 137 D C 2.120 178.344 176.300 -0.128 0.000 0.989 137 D CA 1.752 55.684 54.000 -0.115 0.000 0.827 137 D CB -0.303 40.474 40.800 -0.037 0.000 0.966 137 D HN 0.395 nan 8.370 nan 0.000 0.456 138 K N 1.021 121.377 120.400 -0.072 0.000 2.152 138 K HA -0.036 4.283 4.320 -0.001 0.000 0.206 138 K C 2.086 178.637 176.600 -0.081 0.000 1.048 138 K CA 1.380 57.629 56.287 -0.063 0.000 0.933 138 K CB -0.180 32.300 32.500 -0.034 0.000 0.721 138 K HN 0.010 nan 8.250 nan 0.000 0.447 139 A N 1.206 123.966 122.820 -0.100 0.000 1.969 139 A HA -0.042 4.277 4.320 -0.001 0.000 0.218 139 A C 1.969 179.444 177.584 -0.181 0.000 1.169 139 A CA 0.991 52.960 52.037 -0.112 0.000 0.635 139 A CB -0.261 18.691 19.000 -0.081 0.000 0.810 139 A HN 0.159 nan 8.150 nan 0.000 0.445 140 L N -0.728 120.331 121.223 -0.273 0.000 2.418 140 L HA 0.108 4.447 4.340 -0.001 0.000 0.218 140 L C 2.038 178.792 176.870 -0.194 0.000 1.125 140 L CA 1.314 55.976 54.840 -0.298 0.000 0.835 140 L CB -0.796 41.008 42.059 -0.425 0.000 0.953 140 L HN 0.308 nan 8.230 nan 0.000 0.454 141 K N -0.103 120.207 120.400 -0.149 0.000 1.991 141 K HA -0.116 4.203 4.320 -0.001 0.000 0.212 141 K C 2.051 178.592 176.600 -0.098 0.000 1.049 141 K CA 1.690 57.911 56.287 -0.109 0.000 0.932 141 K CB -0.251 32.200 32.500 -0.082 0.000 0.717 141 K HN 0.275 nan 8.250 nan 0.000 0.441 142 A N 0.593 123.360 122.820 -0.087 0.000 2.119 142 A HA 0.034 4.354 4.320 -0.001 0.000 0.217 142 A C 0.555 178.090 177.584 -0.082 0.000 1.153 142 A CA 0.608 52.602 52.037 -0.071 0.000 0.692 142 A CB -0.375 18.592 19.000 -0.055 0.000 0.799 142 A HN 0.146 nan 8.150 nan 0.000 0.458 143 L N 0.794 121.951 121.223 -0.110 0.000 2.292 143 L HA 0.288 4.628 4.340 -0.001 0.000 0.284 143 L C -2.135 174.647 176.870 -0.147 0.000 1.065 143 L CA -1.827 52.942 54.840 -0.119 0.000 0.806 143 L CB 1.101 43.075 42.059 -0.142 0.000 1.175 143 L HN 0.048 nan 8.230 nan 0.000 0.431 144 P HA 0.139 nan 4.420 nan 0.000 0.220 144 P C -0.634 176.471 177.300 -0.325 0.000 1.806 144 P CA -0.280 62.691 63.100 -0.214 0.000 0.976 144 P CB 0.258 31.892 31.700 -0.110 0.000 1.952 145 M N 1.245 120.662 119.600 -0.305 0.000 2.216 145 M HA 0.198 4.678 4.480 -0.001 0.000 0.356 145 M C 0.815 176.909 176.300 -0.342 0.000 1.205 145 M CA -0.199 54.954 55.300 -0.245 0.000 1.122 145 M CB 0.220 32.721 32.600 -0.165 0.000 1.571 145 M HN 0.238 nan 8.290 nan 0.000 0.464 146 H N 1.298 120.349 119.070 -0.032 0.000 2.755 146 H HA 0.495 5.050 4.556 -0.001 0.000 0.273 146 H C -0.388 174.929 175.328 -0.019 0.000 1.055 146 H CA -0.058 55.976 56.048 -0.025 0.000 1.191 146 H CB 1.021 30.772 29.762 -0.019 0.000 1.536 146 H HN 0.588 nan 8.280 nan 0.000 0.529 147 I N 0.036 120.647 120.570 0.067 0.000 2.656 147 I HA 0.415 4.585 4.170 -0.001 0.000 0.292 147 I C -1.520 174.611 176.117 0.024 0.000 1.144 147 I CA -0.875 60.451 61.300 0.043 0.000 1.038 147 I CB 1.915 39.944 38.000 0.049 0.000 1.244 147 I HN -0.103 nan 8.210 nan 0.000 0.420 148 R N 7.065 127.576 120.500 0.018 0.000 2.538 148 R HA 0.713 5.053 4.340 -0.001 0.000 0.292 148 R C -1.953 174.356 176.300 0.015 0.000 1.008 148 R CA -0.639 55.480 56.100 0.031 0.000 0.896 148 R CB 1.741 32.049 30.300 0.013 0.000 1.187 148 R HN 0.655 nan 8.270 nan 0.000 0.440 149 L N 1.519 122.762 121.223 0.034 0.000 2.333 149 L HA 0.673 5.012 4.340 -0.001 0.000 0.263 149 L C -0.570 176.258 176.870 -0.071 0.000 1.014 149 L CA -0.777 54.015 54.840 -0.080 0.000 0.820 149 L CB 2.390 44.384 42.059 -0.109 0.000 1.352 149 L HN 0.759 nan 8.230 nan 0.000 0.421 150 S N -0.052 115.478 115.700 -0.284 0.000 2.542 150 S HA 0.697 5.166 4.470 -0.001 0.000 0.276 150 S C -1.269 173.144 174.600 -0.311 0.000 1.148 150 S CA -0.843 57.274 58.200 -0.138 0.000 0.886 150 S CB 0.933 64.138 63.200 0.009 0.000 1.109 150 S HN 0.301 nan 8.310 nan 0.000 0.458 151 F N 1.829 121.805 119.950 0.043 0.000 2.523 151 F HA 0.611 5.138 4.527 -0.001 0.000 0.329 151 F C 0.620 176.424 175.800 0.008 0.000 1.061 151 F CA -0.805 57.210 58.000 0.025 0.000 0.967 151 F CB 1.461 40.477 39.000 0.027 0.000 1.218 151 F HN 0.801 nan 8.300 nan 0.000 0.480 152 N N 0.740 119.543 118.700 0.171 0.000 2.495 152 N HA 0.401 5.140 4.740 -0.001 0.000 0.280 152 N C -2.558 172.990 175.510 0.064 0.000 1.168 152 N CA -1.899 51.202 53.050 0.084 0.000 0.978 152 N CB 0.489 39.003 38.487 0.045 0.000 1.191 152 N HN 0.096 nan 8.380 nan 0.000 0.497 153 P HA -0.185 nan 4.420 nan 0.000 0.216 153 P C 0.883 178.163 177.300 -0.034 0.000 1.154 153 P CA 1.842 64.922 63.100 -0.034 0.000 0.865 153 P CB -0.051 31.622 31.700 -0.045 0.000 0.789 154 T N -0.521 114.027 114.554 -0.010 0.000 2.624 154 T HA -0.271 4.079 4.350 -0.001 0.000 0.268 154 T C 1.880 176.581 174.700 0.001 0.000 1.041 154 T CA 1.658 63.755 62.100 -0.005 0.000 1.159 154 T CB -0.891 67.980 68.868 0.006 0.000 0.863 154 T HN 0.300 nan 8.240 nan 0.000 0.434 155 Q N -0.017 119.802 119.800 0.033 0.000 2.170 155 Q HA 0.022 4.361 4.340 -0.001 0.000 0.203 155 Q C 2.350 178.323 176.000 -0.045 0.000 0.976 155 Q CA 0.953 56.778 55.803 0.035 0.000 0.858 155 Q CB -0.276 28.581 28.738 0.197 0.000 0.907 155 Q HN 0.494 nan 8.270 nan 0.000 0.433 156 L N 0.528 121.736 121.223 -0.024 0.000 2.201 156 L HA -0.165 4.175 4.340 -0.001 0.000 0.212 156 L C 1.790 178.673 176.870 0.022 0.000 1.105 156 L CA 1.119 55.941 54.840 -0.030 0.000 0.775 156 L CB -0.390 41.612 42.059 -0.094 0.000 0.913 156 L HN 0.367 nan 8.230 nan 0.000 0.440 157 E N -1.163 119.026 120.200 -0.018 0.000 2.385 157 E HA 0.014 4.363 4.350 -0.001 0.000 0.194 157 E C 0.349 176.967 176.600 0.031 0.000 1.013 157 E CA -0.148 56.268 56.400 0.027 0.000 0.866 157 E CB 0.144 29.835 29.700 -0.015 0.000 0.832 157 E HN 0.253 nan 8.360 nan 0.000 0.500 158 E N 1.987 122.182 120.200 -0.009 0.000 2.390 158 E HA 0.088 4.437 4.350 -0.001 0.000 0.261 158 E C -0.017 176.564 176.600 -0.031 0.000 1.076 158 E CA -0.065 56.325 56.400 -0.018 0.000 0.905 158 E CB 0.583 30.262 29.700 -0.033 0.000 0.984 158 E HN 0.120 nan 8.360 nan 0.000 0.427 159 Q N 1.082 120.884 119.800 0.004 0.000 2.307 159 Q HA 0.129 4.469 4.340 -0.001 0.000 0.261 159 Q C 0.168 176.193 176.000 0.042 0.000 1.051 159 Q CA -0.026 55.790 55.803 0.023 0.000 0.911 159 Q CB 0.255 29.027 28.738 0.057 0.000 1.227 159 Q HN 0.573 nan 8.270 nan 0.000 0.418 160 c N 0.000 118.578 118.600 -0.036 0.000 2.653 160 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 160 c CA 0.000 56.258 56.329 -0.118 0.000 1.963 160 c CB 0.000 42.723 42.510 0.355 0.000 2.134 160 c HN 0.000 nan 8.230 nan 0.000 0.568