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 1kkc_1_B DATA FIRST_RESID 15 DATA SEQUENCE QYTLPPLPYP YDALQPYISQ QIMELHHKKH HQTYVNGLNA ALEAQKKAAE DATA SEQUENCE ATDVPKLVSV QQAIKFNGGG HINHSLFWKN LAPEKSGGGK IDQAPVLKAA DATA SEQUENCE IEQRWGSFDK FKDAFNTTLL GIQGSGWGWL VTDGPKGKLD ITTTHDQDPV DATA SEQUENCE TGAAPVFGVD MWEHAYYLQY LNDKASYAKG IWNVINWAEA ENRYIAGDK 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 175.876 176.000 -0.206 0.000 1.003 15 Q CA 0.000 55.720 55.803 -0.138 0.000 1.022 15 Q CB 0.000 28.708 28.738 -0.049 0.000 1.108 16 Y N 1.004 121.300 120.300 -0.007 0.000 2.304 16 Y HA 0.474 5.026 4.550 0.004 0.000 0.327 16 Y C 1.265 177.124 175.900 -0.068 0.000 1.209 16 Y CA 0.340 58.432 58.100 -0.014 0.000 1.299 16 Y CB 1.244 39.674 38.460 -0.050 0.000 1.249 16 Y HN 0.568 nan 8.280 nan 0.000 0.519 17 T N -0.033 114.584 114.554 0.106 0.000 2.901 17 T HA 0.511 4.863 4.350 0.004 0.000 0.293 17 T C -1.200 173.497 174.700 -0.006 0.000 1.084 17 T CA -1.091 61.017 62.100 0.013 0.000 1.008 17 T CB 1.338 70.215 68.868 0.015 0.000 1.170 17 T HN 0.452 nan 8.240 nan 0.000 0.509 18 L N 3.521 124.688 121.223 -0.094 0.000 2.369 18 L HA 0.432 4.774 4.340 0.004 0.000 0.279 18 L C -2.132 174.730 176.870 -0.014 0.000 1.108 18 L CA -1.580 53.152 54.840 -0.181 0.000 0.852 18 L CB 0.130 41.998 42.059 -0.318 0.000 1.169 18 L HN 0.509 nan 8.230 nan 0.000 0.452 19 P HA 0.293 nan 4.420 nan 0.000 0.281 19 P C -2.705 174.710 177.300 0.191 0.000 1.252 19 P CA -1.456 61.756 63.100 0.187 0.000 0.778 19 P CB 0.439 32.314 31.700 0.292 0.000 0.895 20 P HA 0.128 nan 4.420 nan 0.000 0.269 20 P C 0.162 177.314 177.300 -0.246 0.000 1.215 20 P CA 0.069 63.159 63.100 -0.018 0.000 0.780 20 P CB 0.434 32.101 31.700 -0.056 0.000 0.898 21 L N 4.140 125.007 121.223 -0.593 0.000 2.452 21 L HA 0.188 4.530 4.340 0.004 0.000 0.267 21 L C -0.965 175.496 176.870 -0.682 0.000 1.188 21 L CA -1.252 53.068 54.840 -0.866 0.000 0.821 21 L CB 0.304 41.639 42.059 -1.207 0.000 1.102 21 L HN 0.391 nan 8.230 nan 0.000 0.470 22 P HA 0.052 nan 4.420 nan 0.000 0.257 22 P C -1.228 175.826 177.300 -0.410 0.000 1.281 22 P CA 0.493 63.299 63.100 -0.490 0.000 0.826 22 P CB 0.102 31.630 31.700 -0.288 0.000 1.237 23 Y N -3.928 116.269 120.300 -0.172 0.000 2.689 23 Y HA 0.680 5.232 4.550 0.005 0.000 0.333 23 Y C -3.112 172.649 175.900 -0.232 0.000 1.208 23 Y CA -3.877 54.133 58.100 -0.149 0.000 1.055 23 Y CB -0.716 37.686 38.460 -0.096 0.000 1.304 23 Y HN -0.376 nan 8.280 nan 0.000 0.455 24 P HA 0.102 nan 4.420 nan 0.000 0.269 24 P C 0.092 177.415 177.300 0.039 0.000 1.215 24 P CA 0.137 63.227 63.100 -0.017 0.000 0.780 24 P CB 0.454 32.181 31.700 0.044 0.000 0.898 25 Y N 0.958 121.295 120.300 0.061 0.000 2.384 25 Y HA -0.188 4.364 4.550 0.003 0.000 0.289 25 Y C 1.806 177.753 175.900 0.077 0.000 1.152 25 Y CA 1.759 59.894 58.100 0.058 0.000 1.258 25 Y CB -0.550 37.926 38.460 0.027 0.000 0.979 25 Y HN 0.423 nan 8.280 nan 0.000 0.549 26 D N -1.764 118.753 120.400 0.195 0.000 2.395 26 D HA 0.160 4.802 4.640 0.004 0.000 0.213 26 D C 1.699 178.042 176.300 0.071 0.000 1.110 26 D CA 0.636 54.710 54.000 0.123 0.000 0.835 26 D CB -0.333 40.523 40.800 0.094 0.000 0.965 26 D HN 0.171 nan 8.370 nan 0.000 0.505 27 A N 0.722 123.578 122.820 0.060 0.000 2.125 27 A HA 0.011 4.333 4.320 0.004 0.000 0.219 27 A C 2.078 179.615 177.584 -0.078 0.000 1.156 27 A CA 0.627 52.657 52.037 -0.013 0.000 0.671 27 A CB -0.505 18.485 19.000 -0.015 0.000 0.794 27 A HN 0.351 nan 8.150 nan 0.000 0.459 28 L N -0.730 120.458 121.223 -0.058 0.000 2.640 28 L HA 0.108 4.450 4.340 0.004 0.000 0.230 28 L C 0.503 177.434 176.870 0.103 0.000 1.123 28 L CA -0.305 54.528 54.840 -0.012 0.000 0.900 28 L CB -0.280 41.757 42.059 -0.038 0.000 1.146 28 L HN 0.414 nan 8.230 nan 0.000 0.484 29 Q N 2.070 121.898 119.800 0.046 0.000 2.454 29 Q HA 0.075 4.418 4.340 0.004 0.000 0.247 29 Q C -1.415 174.505 176.000 -0.134 0.000 1.028 29 Q CA -1.211 54.581 55.803 -0.019 0.000 0.910 29 Q CB 0.583 29.309 28.738 -0.019 0.000 1.276 29 Q HN -0.032 nan 8.270 nan 0.000 0.489 30 P HA -0.026 nan 4.420 nan 0.000 0.256 30 P C -0.317 176.783 177.300 -0.333 0.000 1.384 30 P CA 0.606 63.504 63.100 -0.337 0.000 0.879 30 P CB 0.180 31.670 31.700 -0.350 0.000 1.403 31 Y N 0.475 120.849 120.300 0.124 0.000 2.365 31 Y HA 0.219 4.771 4.550 0.003 0.000 0.293 31 Y C 1.562 177.660 175.900 0.330 0.000 1.119 31 Y CA 0.483 58.719 58.100 0.226 0.000 1.203 31 Y CB 0.059 38.612 38.460 0.155 0.000 1.026 31 Y HN -0.135 nan 8.280 nan 0.000 0.549 32 I N 0.388 121.166 120.570 0.346 0.000 2.529 32 I HA 0.184 4.356 4.170 0.004 0.000 0.284 32 I C -0.298 175.950 176.117 0.218 0.000 1.088 32 I CA -1.009 60.503 61.300 0.353 0.000 1.062 32 I CB 1.594 39.824 38.000 0.385 0.000 1.218 32 I HN -0.096 nan 8.210 nan 0.000 0.442 33 S N 4.251 120.051 115.700 0.167 0.000 2.566 33 S HA -0.013 4.459 4.470 0.004 0.000 0.280 33 S C 0.979 175.661 174.600 0.137 0.000 1.343 33 S CA -0.031 58.231 58.200 0.103 0.000 1.036 33 S CB 1.495 64.728 63.200 0.056 0.000 0.866 33 S HN 0.828 nan 8.310 nan 0.000 0.526 34 Q N 0.694 120.556 119.800 0.104 0.000 2.124 34 Q HA -0.241 4.101 4.340 0.004 0.000 0.202 34 Q C 2.265 178.320 176.000 0.091 0.000 0.977 34 Q CA 1.758 57.634 55.803 0.123 0.000 0.850 34 Q CB -0.247 28.544 28.738 0.090 0.000 0.901 34 Q HN 0.947 nan 8.270 nan 0.000 0.429 35 Q N 0.205 120.043 119.800 0.063 0.000 2.030 35 Q HA -0.198 4.144 4.340 0.004 0.000 0.204 35 Q C 2.090 178.141 176.000 0.085 0.000 0.986 35 Q CA 1.840 57.667 55.803 0.041 0.000 0.843 35 Q CB -0.151 28.607 28.738 0.034 0.000 0.904 35 Q HN 0.519 nan 8.270 nan 0.000 0.420 36 I N 0.241 120.898 120.570 0.146 0.000 2.127 36 I HA -0.332 3.840 4.170 0.004 0.000 0.241 36 I C 2.423 178.738 176.117 0.330 0.000 1.075 36 I CA 0.930 62.365 61.300 0.225 0.000 1.334 36 I CB -0.317 37.836 38.000 0.255 0.000 1.040 36 I HN 0.365 nan 8.210 nan 0.000 0.405 37 M N 0.270 120.072 119.600 0.337 0.000 2.082 37 M HA -0.238 4.244 4.480 0.004 0.000 0.258 37 M C 2.167 178.639 176.300 0.288 0.000 1.069 37 M CA 1.877 57.413 55.300 0.394 0.000 1.102 37 M CB -1.351 31.491 32.600 0.404 0.000 1.336 37 M HN 0.292 nan 8.290 nan 0.000 0.404 38 E N 0.175 120.378 120.200 0.006 0.000 2.031 38 E HA -0.155 4.197 4.350 0.004 0.000 0.193 38 E C 2.249 178.806 176.600 -0.072 0.000 0.994 38 E CA 1.087 57.261 56.400 -0.378 0.000 0.800 38 E CB -0.267 29.135 29.700 -0.497 0.000 0.752 38 E HN 0.427 nan 8.360 nan 0.000 0.447 39 L N 0.190 121.432 121.223 0.033 0.000 2.017 39 L HA -0.217 4.125 4.340 0.004 0.000 0.208 39 L C 2.657 179.669 176.870 0.237 0.000 1.073 39 L CA 1.519 56.395 54.840 0.060 0.000 0.745 39 L CB -0.579 41.529 42.059 0.082 0.000 0.894 39 L HN 0.288 nan 8.230 nan 0.000 0.432 40 H N -1.703 117.562 119.070 0.325 0.000 2.353 40 H HA -0.265 4.293 4.556 0.003 0.000 0.298 40 H C 2.359 178.033 175.328 0.575 0.000 1.103 40 H CA 1.784 58.144 56.048 0.519 0.000 1.293 40 H CB 0.304 30.488 29.762 0.703 0.000 1.372 40 H HN 0.332 nan 8.280 nan 0.000 0.501 41 H N 0.326 119.609 119.070 0.356 0.000 2.287 41 H HA 0.044 4.602 4.556 0.004 0.000 0.309 41 H C 2.103 177.501 175.328 0.117 0.000 1.059 41 H CA 1.520 57.670 56.048 0.170 0.000 1.357 41 H CB 0.162 29.849 29.762 -0.125 0.000 1.409 41 H HN 0.126 nan 8.280 nan 0.000 0.515 42 K N -0.125 120.250 120.400 -0.041 0.000 2.211 42 K HA -0.072 4.251 4.320 0.004 0.000 0.203 42 K C 1.730 178.230 176.600 -0.167 0.000 1.050 42 K CA 1.001 57.183 56.287 -0.175 0.000 0.945 42 K CB 0.322 32.739 32.500 -0.138 0.000 0.732 42 K HN 0.140 nan 8.250 nan 0.000 0.451 43 K N -0.327 119.982 120.400 -0.151 0.000 2.218 43 K HA 0.088 4.410 4.320 0.004 0.000 0.214 43 K C 2.068 178.472 176.600 -0.327 0.000 1.033 43 K CA 0.734 56.856 56.287 -0.275 0.000 0.949 43 K CB -0.576 31.686 32.500 -0.398 0.000 0.993 43 K HN 0.129 nan 8.250 nan 0.000 0.464 44 H N 0.508 119.483 119.070 -0.159 0.000 2.267 44 H HA -0.137 4.421 4.556 0.003 0.000 0.297 44 H C 2.231 177.350 175.328 -0.348 0.000 1.080 44 H CA 1.856 57.705 56.048 -0.332 0.000 1.278 44 H CB -0.453 29.098 29.762 -0.350 0.000 1.365 44 H HN 0.457 nan 8.280 nan 0.000 0.489 45 H N 0.345 119.391 119.070 -0.040 0.000 2.353 45 H HA -0.163 4.395 4.556 0.004 0.000 0.300 45 H C 2.524 177.829 175.328 -0.040 0.000 1.090 45 H CA 1.183 57.252 56.048 0.035 0.000 1.327 45 H CB 0.410 30.379 29.762 0.346 0.000 1.383 45 H HN 0.177 nan 8.280 nan 0.000 0.508 46 Q N 0.288 120.043 119.800 -0.076 0.000 2.112 46 Q HA -0.136 4.206 4.340 0.004 0.000 0.206 46 Q C 2.257 178.167 176.000 -0.149 0.000 0.987 46 Q CA 2.502 58.199 55.803 -0.176 0.000 0.858 46 Q CB -0.473 28.146 28.738 -0.198 0.000 0.905 46 Q HN 0.384 nan 8.270 nan 0.000 0.420 47 T N -0.157 114.266 114.554 -0.218 0.000 2.684 47 T HA -0.171 4.181 4.350 0.004 0.000 0.267 47 T C 1.222 175.810 174.700 -0.186 0.000 1.036 47 T CA 1.630 63.583 62.100 -0.245 0.000 1.148 47 T CB -0.480 68.168 68.868 -0.366 0.000 0.863 47 T HN 0.350 nan 8.240 nan 0.000 0.436 48 Y N 0.936 121.209 120.300 -0.045 0.000 2.274 48 Y HA -0.050 4.502 4.550 0.003 0.000 0.290 48 Y C 2.532 178.384 175.900 -0.079 0.000 1.145 48 Y CA -0.252 57.801 58.100 -0.079 0.000 1.203 48 Y CB -1.168 37.234 38.460 -0.096 0.000 0.984 48 Y HN 0.035 nan 8.280 nan 0.000 0.533 49 V N 0.403 120.334 119.914 0.029 0.000 2.307 49 V HA -0.305 3.818 4.120 0.004 0.000 0.245 49 V C 1.754 177.805 176.094 -0.071 0.000 1.045 49 V CA 2.202 64.412 62.300 -0.150 0.000 1.024 49 V CB -0.712 30.971 31.823 -0.233 0.000 0.651 49 V HN 0.494 nan 8.190 nan 0.000 0.449 50 N N 0.369 119.040 118.700 -0.049 0.000 2.106 50 N HA -0.115 4.627 4.740 0.004 0.000 0.188 50 N C 1.948 177.468 175.510 0.016 0.000 1.029 50 N CA 1.146 54.183 53.050 -0.022 0.000 0.848 50 N CB -0.414 38.051 38.487 -0.037 0.000 1.007 50 N HN 0.519 nan 8.380 nan 0.000 0.423 51 G N 1.433 110.255 108.800 0.036 0.000 2.432 51 G HA2 -0.202 3.760 3.960 0.004 0.000 0.219 51 G HA3 -0.202 3.760 3.960 0.004 0.000 0.219 51 G C 1.482 176.431 174.900 0.082 0.000 1.135 51 G CA 0.344 45.494 45.100 0.083 0.000 0.767 51 G HN 0.138 nan 8.290 nan 0.000 0.550 52 L N 1.132 122.385 121.223 0.051 0.000 2.005 52 L HA 0.059 4.401 4.340 0.004 0.000 0.207 52 L C 2.276 179.186 176.870 0.067 0.000 1.072 52 L CA 1.784 56.639 54.840 0.025 0.000 0.744 52 L CB -0.752 41.259 42.059 -0.080 0.000 0.895 52 L HN 0.063 nan 8.230 nan 0.000 0.433 53 N N 0.475 119.229 118.700 0.090 0.000 2.069 53 N HA -0.175 4.567 4.740 0.004 0.000 0.191 53 N C 1.827 177.389 175.510 0.086 0.000 1.031 53 N CA 1.785 54.911 53.050 0.127 0.000 0.852 53 N CB -0.542 38.005 38.487 0.099 0.000 1.018 53 N HN 0.540 nan 8.380 nan 0.000 0.423 54 A N 0.942 123.801 122.820 0.064 0.000 1.972 54 A HA 0.037 4.360 4.320 0.004 0.000 0.219 54 A C 2.373 179.995 177.584 0.063 0.000 1.169 54 A CA 1.855 53.925 52.037 0.055 0.000 0.635 54 A CB -0.640 18.389 19.000 0.048 0.000 0.810 54 A HN 0.347 nan 8.150 nan 0.000 0.446 55 A N -0.227 122.637 122.820 0.073 0.000 1.873 55 A HA 0.015 4.337 4.320 0.004 0.000 0.215 55 A C 2.123 179.750 177.584 0.071 0.000 1.186 55 A CA 1.372 53.453 52.037 0.075 0.000 0.616 55 A CB -0.596 18.455 19.000 0.086 0.000 0.823 55 A HN 0.449 nan 8.150 nan 0.000 0.442 56 L N -0.640 120.632 121.223 0.082 0.000 2.131 56 L HA -0.184 4.158 4.340 0.004 0.000 0.210 56 L C 2.608 179.521 176.870 0.071 0.000 1.092 56 L CA 1.564 56.457 54.840 0.087 0.000 0.759 56 L CB -0.379 41.759 42.059 0.132 0.000 0.903 56 L HN 0.494 nan 8.230 nan 0.000 0.435 57 E N 0.675 120.914 120.200 0.065 0.000 2.077 57 E HA -0.199 4.153 4.350 0.004 0.000 0.193 57 E C 2.103 178.728 176.600 0.042 0.000 0.989 57 E CA 1.576 58.006 56.400 0.049 0.000 0.800 57 E CB -0.064 29.662 29.700 0.043 0.000 0.746 57 E HN 0.362 nan 8.360 nan 0.000 0.452 58 A N 0.446 123.293 122.820 0.044 0.000 1.873 58 A HA -0.227 4.096 4.320 0.004 0.000 0.215 58 A C 2.265 179.871 177.584 0.037 0.000 1.186 58 A CA 1.812 53.872 52.037 0.039 0.000 0.616 58 A CB -0.854 18.171 19.000 0.042 0.000 0.823 58 A HN 0.423 nan 8.150 nan 0.000 0.442 59 Q N -0.065 119.761 119.800 0.043 0.000 2.234 59 Q HA -0.227 4.115 4.340 0.004 0.000 0.206 59 Q C 2.023 178.045 176.000 0.035 0.000 0.980 59 Q CA 2.100 57.927 55.803 0.039 0.000 0.869 59 Q CB -0.152 28.613 28.738 0.045 0.000 0.912 59 Q HN 0.713 nan 8.270 nan 0.000 0.436 60 K N -0.037 120.385 120.400 0.036 0.000 1.973 60 K HA -0.160 4.162 4.320 0.004 0.000 0.210 60 K C 1.849 178.464 176.600 0.025 0.000 1.045 60 K CA 1.238 57.543 56.287 0.031 0.000 0.937 60 K CB 0.010 32.529 32.500 0.032 0.000 0.721 60 K HN -0.008 nan 8.250 nan 0.000 0.438 61 K N 0.586 121.001 120.400 0.024 0.000 2.103 61 K HA -0.115 4.207 4.320 0.004 0.000 0.207 61 K C 2.148 178.759 176.600 0.019 0.000 1.048 61 K CA 1.355 57.654 56.287 0.020 0.000 0.930 61 K CB -0.447 32.065 32.500 0.020 0.000 0.716 61 K HN 0.344 nan 8.250 nan 0.000 0.444 62 A N 1.384 124.217 122.820 0.022 0.000 1.933 62 A HA -0.077 4.245 4.320 0.004 0.000 0.218 62 A C 2.402 179.998 177.584 0.019 0.000 1.175 62 A CA 1.996 54.045 52.037 0.021 0.000 0.628 62 A CB -0.469 18.545 19.000 0.024 0.000 0.814 62 A HN 0.311 nan 8.150 nan 0.000 0.444 63 A N 0.018 122.850 122.820 0.020 0.000 1.897 63 A HA -0.090 4.233 4.320 0.004 0.000 0.215 63 A C 1.805 179.398 177.584 0.016 0.000 1.181 63 A CA 1.346 53.394 52.037 0.018 0.000 0.620 63 A CB -0.459 18.553 19.000 0.020 0.000 0.821 63 A HN 0.618 nan 8.150 nan 0.000 0.443 64 E N -0.115 120.095 120.200 0.016 0.000 2.409 64 E HA 0.037 4.389 4.350 0.004 0.000 0.198 64 E C 1.589 178.196 176.600 0.012 0.000 1.024 64 E CA 0.609 57.016 56.400 0.013 0.000 0.861 64 E CB -0.146 29.562 29.700 0.013 0.000 0.788 64 E HN 0.598 nan 8.360 nan 0.000 0.521 65 A N 0.556 123.384 122.820 0.013 0.000 2.348 65 A HA 0.077 4.399 4.320 0.004 0.000 0.224 65 A C 0.865 178.456 177.584 0.011 0.000 1.227 65 A CA 0.222 52.266 52.037 0.012 0.000 0.885 65 A CB 0.000 19.008 19.000 0.012 0.000 0.933 65 A HN 0.096 nan 8.150 nan 0.000 0.506 66 T N 0.678 115.239 114.554 0.012 0.000 4.146 66 T HA -0.148 4.204 4.350 0.004 0.000 0.336 66 T C -0.208 174.498 174.700 0.011 0.000 0.762 66 T CA 1.140 63.247 62.100 0.011 0.000 1.914 66 T CB -1.640 67.234 68.868 0.010 0.000 1.897 66 T HN 0.660 nan 8.240 nan 0.000 0.862 67 D N 0.980 121.387 120.400 0.013 0.000 2.499 67 D HA 0.418 5.061 4.640 0.004 0.000 0.225 67 D C 1.236 177.544 176.300 0.014 0.000 1.124 67 D CA -0.470 53.538 54.000 0.013 0.000 0.938 67 D CB 0.745 41.553 40.800 0.014 0.000 1.014 67 D HN 0.163 nan 8.370 nan 0.000 0.517 68 V N 4.786 124.708 119.914 0.013 0.000 2.343 68 V HA -0.150 3.972 4.120 0.004 0.000 0.247 68 V C -0.697 175.406 176.094 0.015 0.000 1.051 68 V CA 1.414 63.723 62.300 0.014 0.000 1.036 68 V CB -1.180 30.650 31.823 0.012 0.000 0.654 68 V HN 0.453 nan 8.190 nan 0.000 0.451 69 P HA -0.181 nan 4.420 nan 0.000 0.216 69 P C 1.687 178.997 177.300 0.017 0.000 1.153 69 P CA 1.423 64.531 63.100 0.014 0.000 0.858 69 P CB 0.008 31.716 31.700 0.013 0.000 0.789 70 K N -0.434 119.976 120.400 0.018 0.000 2.103 70 K HA -0.020 4.302 4.320 0.004 0.000 0.204 70 K C 1.990 178.604 176.600 0.024 0.000 1.052 70 K CA 1.045 57.345 56.287 0.021 0.000 0.945 70 K CB -1.151 31.361 32.500 0.020 0.000 0.722 70 K HN 0.018 nan 8.250 nan 0.000 0.443 71 L N -0.287 120.949 121.223 0.023 0.000 2.042 71 L HA -0.187 4.155 4.340 0.004 0.000 0.210 71 L C 2.041 178.928 176.870 0.027 0.000 1.076 71 L CA 1.024 55.879 54.840 0.025 0.000 0.749 71 L CB -0.226 41.846 42.059 0.022 0.000 0.893 71 L HN 0.006 nan 8.230 nan 0.000 0.432 72 V N -0.815 119.113 119.914 0.024 0.000 2.548 72 V HA -0.205 3.917 4.120 0.004 0.000 0.249 72 V C 2.571 178.681 176.094 0.028 0.000 1.055 72 V CA 1.625 63.940 62.300 0.024 0.000 1.065 72 V CB -0.227 31.608 31.823 0.020 0.000 0.681 72 V HN 0.628 nan 8.190 nan 0.000 0.462 73 S N -0.353 115.363 115.700 0.027 0.000 2.399 73 S HA -0.144 4.329 4.470 0.004 0.000 0.231 73 S C 1.949 176.571 174.600 0.037 0.000 1.022 73 S CA 1.566 59.783 58.200 0.029 0.000 0.983 73 S CB -0.355 62.860 63.200 0.025 0.000 0.803 73 S HN 0.343 nan 8.310 nan 0.000 0.480 74 V N 1.932 121.870 119.914 0.040 0.000 3.041 74 V HA -0.064 4.058 4.120 0.004 0.000 0.260 74 V C 2.768 178.897 176.094 0.058 0.000 1.105 74 V CA 1.510 63.841 62.300 0.051 0.000 1.125 74 V CB -0.410 31.442 31.823 0.049 0.000 0.730 74 V HN 0.601 nan 8.190 nan 0.000 0.479 75 Q N 0.402 120.231 119.800 0.050 0.000 2.096 75 Q HA -0.344 3.998 4.340 0.004 0.000 0.208 75 Q C 2.173 178.213 176.000 0.067 0.000 0.993 75 Q CA 2.837 58.670 55.803 0.051 0.000 0.862 75 Q CB -0.340 28.423 28.738 0.041 0.000 0.915 75 Q HN 0.723 nan 8.270 nan 0.000 0.416 76 Q N 0.047 119.889 119.800 0.069 0.000 2.084 76 Q HA -0.055 4.287 4.340 0.004 0.000 0.202 76 Q C 1.907 177.992 176.000 0.142 0.000 0.978 76 Q CA 2.337 58.194 55.803 0.089 0.000 0.844 76 Q CB -0.708 28.066 28.738 0.059 0.000 0.898 76 Q HN 0.456 nan 8.270 nan 0.000 0.426 77 A N -0.030 122.871 122.820 0.135 0.000 1.930 77 A HA -0.107 4.216 4.320 0.004 0.000 0.217 77 A C 2.149 179.839 177.584 0.176 0.000 1.175 77 A CA 1.377 53.526 52.037 0.187 0.000 0.627 77 A CB -0.655 18.429 19.000 0.141 0.000 0.815 77 A HN 0.468 nan 8.150 nan 0.000 0.443 78 I N -0.628 120.011 120.570 0.116 0.000 2.315 78 I HA -0.234 3.938 4.170 0.004 0.000 0.248 78 I C 2.536 178.695 176.117 0.070 0.000 1.117 78 I CA 1.796 63.143 61.300 0.078 0.000 1.404 78 I CB -0.209 37.825 38.000 0.057 0.000 1.071 78 I HN 0.408 nan 8.210 nan 0.000 0.419 79 K N 0.901 121.359 120.400 0.097 0.000 2.057 79 K HA -0.219 4.103 4.320 0.004 0.000 0.206 79 K C 2.272 178.952 176.600 0.133 0.000 1.050 79 K CA 1.463 57.803 56.287 0.089 0.000 0.935 79 K CB -0.193 32.366 32.500 0.098 0.000 0.715 79 K HN 0.105 nan 8.250 nan 0.000 0.439 80 F N 2.116 122.093 119.950 0.044 0.000 2.084 80 F HA -0.091 4.438 4.527 0.003 0.000 0.296 80 F C 1.433 177.247 175.800 0.025 0.000 1.111 80 F CA 2.002 60.040 58.000 0.063 0.000 1.224 80 F CB -0.515 38.564 39.000 0.132 0.000 0.991 80 F HN 0.136 nan 8.300 nan 0.000 0.471 81 N N -0.231 118.475 118.700 0.010 0.000 2.216 81 N HA -0.015 4.728 4.740 0.004 0.000 0.183 81 N C 2.088 177.540 175.510 -0.097 0.000 1.017 81 N CA 1.060 54.066 53.050 -0.074 0.000 0.861 81 N CB -0.734 37.816 38.487 0.104 0.000 0.986 81 N HN 0.410 nan 8.380 nan 0.000 0.428 82 G N 0.190 108.952 108.800 -0.064 0.000 2.418 82 G HA2 -0.169 3.793 3.960 0.004 0.000 0.217 82 G HA3 -0.169 3.793 3.960 0.004 0.000 0.217 82 G C 1.562 176.383 174.900 -0.132 0.000 1.158 82 G CA 0.888 45.935 45.100 -0.089 0.000 0.771 82 G HN 0.389 nan 8.290 nan 0.000 0.545 83 G N 0.782 109.485 108.800 -0.162 0.000 2.418 83 G HA2 0.068 4.031 3.960 0.004 0.000 0.217 83 G HA3 0.068 4.031 3.960 0.004 0.000 0.217 83 G C 1.780 176.472 174.900 -0.347 0.000 1.158 83 G CA 1.337 46.301 45.100 -0.228 0.000 0.771 83 G HN 0.581 nan 8.290 nan 0.000 0.545 84 G N -0.480 108.028 108.800 -0.488 0.000 2.440 84 G HA2 -0.267 3.696 3.960 0.004 0.000 0.218 84 G HA3 -0.267 3.696 3.960 0.004 0.000 0.218 84 G C 1.556 176.309 174.900 -0.245 0.000 1.154 84 G CA 1.229 45.874 45.100 -0.759 0.000 0.767 84 G HN 0.609 nan 8.290 nan 0.000 0.552 85 H N 0.093 119.046 119.070 -0.195 0.000 2.357 85 H HA 0.053 4.612 4.556 0.004 0.000 0.301 85 H C 2.620 177.906 175.328 -0.071 0.000 1.082 85 H CA 0.868 56.919 56.048 0.005 0.000 1.342 85 H CB 0.066 29.835 29.762 0.012 0.000 1.389 85 H HN 0.357 nan 8.280 nan 0.000 0.511 86 I N 1.043 121.472 120.570 -0.235 0.000 2.142 86 I HA -0.300 3.872 4.170 0.004 0.000 0.240 86 I C 2.153 178.070 176.117 -0.333 0.000 1.078 86 I CA 1.094 62.207 61.300 -0.312 0.000 1.343 86 I CB -0.317 37.507 38.000 -0.294 0.000 1.046 86 I HN 0.318 nan 8.210 nan 0.000 0.405 87 N N 0.315 118.732 118.700 -0.472 0.000 2.084 87 N HA -0.197 4.545 4.740 0.004 0.000 0.190 87 N C 1.859 176.947 175.510 -0.704 0.000 1.030 87 N CA 1.631 54.232 53.050 -0.749 0.000 0.849 87 N CB -0.727 36.812 38.487 -1.581 0.000 1.012 87 N HN 0.456 nan 8.380 nan 0.000 0.423 88 H N 0.066 118.799 119.070 -0.561 0.000 2.357 88 H HA 0.129 4.687 4.556 0.003 0.000 0.301 88 H C 2.142 177.065 175.328 -0.675 0.000 1.082 88 H CA 1.494 57.151 56.048 -0.653 0.000 1.342 88 H CB -0.113 29.136 29.762 -0.854 0.000 1.389 88 H HN 0.109 nan 8.280 nan 0.000 0.511 89 S N 0.143 115.728 115.700 -0.193 0.000 2.383 89 S HA -0.125 4.347 4.470 0.004 0.000 0.229 89 S C 2.093 176.719 174.600 0.043 0.000 1.030 89 S CA 1.016 59.280 58.200 0.105 0.000 1.002 89 S CB -0.198 63.029 63.200 0.045 0.000 0.829 89 S HN 0.270 nan 8.310 nan 0.000 0.467 90 L N -0.382 120.824 121.223 -0.029 0.000 2.131 90 L HA -0.002 4.341 4.340 0.004 0.000 0.206 90 L C 2.187 179.141 176.870 0.140 0.000 1.087 90 L CA 0.795 55.679 54.840 0.073 0.000 0.767 90 L CB -0.431 41.697 42.059 0.116 0.000 0.917 90 L HN 0.230 nan 8.230 nan 0.000 0.441 91 F N 0.377 120.230 119.950 -0.162 0.000 2.046 91 F HA -0.234 4.295 4.527 0.003 0.000 0.297 91 F C 2.119 177.907 175.800 -0.019 0.000 1.123 91 F CA 1.358 59.263 58.000 -0.158 0.000 1.199 91 F CB -0.805 37.972 39.000 -0.371 0.000 0.972 91 F HN 0.018 nan 8.300 nan 0.000 0.474 92 W N 0.690 122.066 121.300 0.126 0.000 2.321 92 W HA -0.218 4.443 4.660 0.003 0.000 0.306 92 W C 2.410 178.939 176.519 0.018 0.000 1.217 92 W CA 1.035 58.380 57.345 0.000 0.000 1.257 92 W CB -0.569 28.883 29.460 -0.013 0.000 1.145 92 W HN -0.087 nan 8.180 nan 0.000 0.509 93 K N 0.266 120.805 120.400 0.231 0.000 2.288 93 K HA -0.110 4.212 4.320 0.004 0.000 0.201 93 K C 0.939 177.601 176.600 0.104 0.000 1.048 93 K CA 1.307 57.686 56.287 0.153 0.000 0.956 93 K CB -0.487 32.089 32.500 0.126 0.000 0.746 93 K HN 0.253 nan 8.250 nan 0.000 0.461 94 N N 0.586 119.329 118.700 0.071 0.000 2.378 94 N HA 0.091 4.833 4.740 0.004 0.000 0.243 94 N C -0.478 174.946 175.510 -0.144 0.000 1.137 94 N CA -0.029 53.014 53.050 -0.011 0.000 0.862 94 N CB 0.077 38.612 38.487 0.080 0.000 1.116 94 N HN -0.032 nan 8.380 nan 0.000 0.499 95 L N -0.464 120.711 121.223 -0.081 0.000 2.371 95 L HA 0.927 5.269 4.340 0.004 0.000 0.262 95 L C -0.856 175.971 176.870 -0.071 0.000 1.006 95 L CA -1.219 53.526 54.840 -0.159 0.000 0.818 95 L CB 2.164 44.106 42.059 -0.195 0.000 1.354 95 L HN 0.196 nan 8.230 nan 0.000 0.415 96 A N 2.329 125.007 122.820 -0.236 0.000 2.594 96 A HA 0.731 5.053 4.320 0.004 0.000 0.296 96 A C -2.964 174.467 177.584 -0.254 0.000 1.056 96 A CA -1.002 50.894 52.037 -0.235 0.000 0.693 96 A CB 1.738 20.707 19.000 -0.052 0.000 1.278 96 A HN 0.325 nan 8.150 nan 0.000 0.408 97 P HA 0.114 nan 4.420 nan 0.000 0.269 97 P C 0.389 177.667 177.300 -0.037 0.000 1.215 97 P CA 0.288 63.311 63.100 -0.128 0.000 0.780 97 P CB 0.714 32.356 31.700 -0.097 0.000 0.898 98 E N 2.186 122.398 120.200 0.020 0.000 2.070 98 E HA -0.228 4.125 4.350 0.004 0.000 0.197 98 E C 1.568 178.189 176.600 0.036 0.000 1.004 98 E CA 1.626 58.052 56.400 0.044 0.000 0.805 98 E CB -0.326 29.434 29.700 0.100 0.000 0.744 98 E HN 0.616 nan 8.360 nan 0.000 0.451 99 K N 0.464 120.884 120.400 0.033 0.000 2.616 99 K HA 0.062 4.384 4.320 0.004 0.000 0.192 99 K C 0.697 177.312 176.600 0.024 0.000 1.031 99 K CA 0.753 57.057 56.287 0.029 0.000 1.004 99 K CB 0.333 32.850 32.500 0.028 0.000 0.810 99 K HN -0.169 nan 8.250 nan 0.000 0.497 100 S N -0.010 115.702 115.700 0.020 0.000 2.902 100 S HA 0.314 4.786 4.470 0.004 0.000 0.250 100 S C 0.564 175.179 174.600 0.025 0.000 1.046 100 S CA -0.244 57.971 58.200 0.024 0.000 1.069 100 S CB 1.235 64.451 63.200 0.028 0.000 0.967 100 S HN 0.672 nan 8.310 nan 0.000 0.530 101 G N 1.280 110.097 108.800 0.029 0.000 2.194 101 G HA2 -0.186 3.776 3.960 0.004 0.000 0.236 101 G HA3 -0.186 3.776 3.960 0.004 0.000 0.236 101 G C 0.438 175.367 174.900 0.047 0.000 0.987 101 G CA -0.371 44.754 45.100 0.042 0.000 0.635 101 G HN 0.867 nan 8.290 nan 0.000 0.520 102 G N -0.343 108.463 108.800 0.010 0.000 2.272 102 G HA2 0.501 4.463 3.960 0.004 0.000 0.247 102 G HA3 0.501 4.463 3.960 0.004 0.000 0.247 102 G C 1.553 176.476 174.900 0.039 0.000 1.272 102 G CA 1.628 46.714 45.100 -0.023 0.000 0.921 102 G HN 1.916 nan 8.290 nan 0.000 0.495 103 G N 1.813 110.672 108.800 0.098 0.000 2.189 103 G HA2 -0.275 3.687 3.960 0.004 0.000 0.267 103 G HA3 -0.275 3.687 3.960 0.004 0.000 0.267 103 G C 0.677 175.761 174.900 0.306 0.000 0.975 103 G CA 0.470 45.726 45.100 0.260 0.000 0.644 103 G HN 0.699 nan 8.290 nan 0.000 0.537 104 K N 0.613 121.180 120.400 0.278 0.000 2.187 104 K HA 0.343 4.665 4.320 0.004 0.000 0.242 104 K C 1.464 178.067 176.600 0.004 0.000 1.179 104 K CA -0.573 55.782 56.287 0.114 0.000 1.097 104 K CB 0.463 33.009 32.500 0.077 0.000 1.634 104 K HN 0.316 nan 8.250 nan 0.000 0.335 105 I N 1.312 121.662 120.570 -0.368 0.000 2.399 105 I HA -0.267 3.905 4.170 0.004 0.000 0.254 105 I C 0.910 176.674 176.117 -0.589 0.000 1.146 105 I CA 1.694 62.376 61.300 -1.030 0.000 1.412 105 I CB 0.089 37.161 38.000 -1.545 0.000 1.076 105 I HN 0.339 nan 8.210 nan 0.000 0.432 106 D N 0.240 120.440 120.400 -0.334 0.000 2.378 106 D HA -0.105 4.537 4.640 0.004 0.000 0.227 106 D C 1.567 177.792 176.300 -0.125 0.000 1.012 106 D CA 0.599 54.468 54.000 -0.219 0.000 0.905 106 D CB -0.077 40.634 40.800 -0.149 0.000 0.895 106 D HN 0.595 nan 8.370 nan 0.000 0.532 107 Q N -0.379 119.375 119.800 -0.078 0.000 2.320 107 Q HA 0.251 4.593 4.340 0.004 0.000 0.201 107 Q C 0.274 176.285 176.000 0.019 0.000 0.910 107 Q CA -0.017 55.784 55.803 -0.004 0.000 0.946 107 Q CB 0.861 29.627 28.738 0.047 0.000 1.062 107 Q HN 0.042 nan 8.270 nan 0.000 0.503 108 A N 0.798 123.595 122.820 -0.038 0.000 3.297 108 A HA 0.339 4.661 4.320 0.004 0.000 0.304 108 A C -2.189 175.350 177.584 -0.075 0.000 0.963 108 A CA -1.178 50.857 52.037 -0.003 0.000 0.935 108 A CB 0.419 19.458 19.000 0.064 0.000 1.093 108 A HN -0.016 nan 8.150 nan 0.000 0.480 109 P HA -0.216 nan 4.420 nan 0.000 0.215 109 P C 1.725 179.007 177.300 -0.029 0.000 1.163 109 P CA 1.696 64.762 63.100 -0.057 0.000 0.894 109 P CB 0.195 31.880 31.700 -0.026 0.000 0.791 110 V N -0.869 119.067 119.914 0.036 0.000 2.295 110 V HA -0.211 3.911 4.120 0.004 0.000 0.246 110 V C 2.425 178.586 176.094 0.112 0.000 1.049 110 V CA 1.696 64.060 62.300 0.107 0.000 1.024 110 V CB -1.333 30.595 31.823 0.175 0.000 0.648 110 V HN 0.049 nan 8.190 nan 0.000 0.447 111 L N 0.389 121.657 121.223 0.074 0.000 2.046 111 L HA -0.144 4.198 4.340 0.004 0.000 0.208 111 L C 2.422 179.149 176.870 -0.238 0.000 1.077 111 L CA 2.136 56.878 54.840 -0.164 0.000 0.747 111 L CB -0.863 41.166 42.059 -0.051 0.000 0.896 111 L HN 0.263 nan 8.230 nan 0.000 0.432 112 K N -0.657 119.595 120.400 -0.246 0.000 2.032 112 K HA -0.201 4.121 4.320 0.004 0.000 0.209 112 K C 1.997 178.484 176.600 -0.188 0.000 1.048 112 K CA 1.505 57.589 56.287 -0.339 0.000 0.927 112 K CB -0.283 31.970 32.500 -0.411 0.000 0.712 112 K HN 0.452 nan 8.250 nan 0.000 0.441 113 A N 1.018 123.769 122.820 -0.116 0.000 1.908 113 A HA -0.147 4.175 4.320 0.004 0.000 0.218 113 A C 2.321 179.887 177.584 -0.030 0.000 1.181 113 A CA 2.056 54.061 52.037 -0.053 0.000 0.627 113 A CB -0.823 18.166 19.000 -0.019 0.000 0.818 113 A HN 0.511 nan 8.150 nan 0.000 0.445 114 A N -0.301 122.493 122.820 -0.044 0.000 1.930 114 A HA -0.039 4.283 4.320 0.004 0.000 0.217 114 A C 2.116 179.690 177.584 -0.017 0.000 1.175 114 A CA 1.444 53.459 52.037 -0.036 0.000 0.627 114 A CB -0.554 18.380 19.000 -0.110 0.000 0.815 114 A HN 0.507 nan 8.150 nan 0.000 0.443 115 I N -0.373 120.173 120.570 -0.039 0.000 2.252 115 I HA -0.251 3.921 4.170 0.004 0.000 0.245 115 I C 2.444 178.702 176.117 0.235 0.000 1.102 115 I CA 1.537 62.914 61.300 0.128 0.000 1.385 115 I CB -0.453 37.467 38.000 -0.134 0.000 1.064 115 I HN 0.432 nan 8.210 nan 0.000 0.414 116 E N 0.263 120.524 120.200 0.101 0.000 2.110 116 E HA -0.256 4.096 4.350 0.004 0.000 0.193 116 E C 2.200 178.856 176.600 0.094 0.000 0.988 116 E CA 0.876 57.343 56.400 0.111 0.000 0.804 116 E CB -0.096 29.628 29.700 0.041 0.000 0.745 116 E HN 0.419 nan 8.360 nan 0.000 0.458 117 Q N 0.428 120.258 119.800 0.049 0.000 2.119 117 Q HA -0.126 4.216 4.340 0.004 0.000 0.201 117 Q C 2.149 178.132 176.000 -0.029 0.000 0.972 117 Q CA 1.189 56.999 55.803 0.012 0.000 0.847 117 Q CB -0.064 28.674 28.738 0.001 0.000 0.903 117 Q HN 0.043 nan 8.270 nan 0.000 0.433 118 R N -0.740 119.726 120.500 -0.057 0.000 2.062 118 R HA -0.064 4.278 4.340 0.004 0.000 0.226 118 R C 1.662 177.730 176.300 -0.387 0.000 1.125 118 R CA 1.276 57.186 56.100 -0.316 0.000 0.966 118 R CB -0.158 29.783 30.300 -0.598 0.000 0.861 118 R HN 0.272 nan 8.270 nan 0.000 0.433 119 W N -1.095 120.250 121.300 0.075 0.000 3.177 119 W HA 0.346 5.009 4.660 0.005 0.000 0.309 119 W C 0.774 177.331 176.519 0.063 0.000 1.224 119 W CA 0.640 58.044 57.345 0.099 0.000 1.718 119 W CB 0.796 30.367 29.460 0.186 0.000 1.078 119 W HN 0.512 nan 8.180 nan 0.000 0.618 120 G N 0.857 109.775 108.800 0.197 0.000 2.317 120 G HA2 -0.285 3.677 3.960 0.004 0.000 0.227 120 G HA3 -0.285 3.677 3.960 0.004 0.000 0.227 120 G C 0.233 175.207 174.900 0.124 0.000 1.042 120 G CA 0.475 45.648 45.100 0.123 0.000 0.623 120 G HN 0.393 nan 8.290 nan 0.000 0.509 121 S N -1.587 114.221 115.700 0.180 0.000 2.595 121 S HA 0.582 5.054 4.470 0.004 0.000 0.270 121 S C 0.217 174.931 174.600 0.190 0.000 1.145 121 S CA 0.398 58.682 58.200 0.141 0.000 0.825 121 S CB 0.770 64.016 63.200 0.077 0.000 1.107 121 S HN 1.304 nan 8.310 nan 0.000 0.461 122 F N 1.841 121.774 119.950 -0.028 0.000 2.171 122 F HA 0.043 4.572 4.527 0.003 0.000 0.300 122 F C 1.807 177.550 175.800 -0.095 0.000 1.090 122 F CA 2.067 60.020 58.000 -0.079 0.000 1.293 122 F CB -0.570 38.310 39.000 -0.199 0.000 1.013 122 F HN 0.891 nan 8.300 nan 0.000 0.486 123 D N -0.192 120.073 120.400 -0.226 0.000 2.117 123 D HA -0.173 4.469 4.640 0.004 0.000 0.198 123 D C 2.078 178.197 176.300 -0.302 0.000 0.982 123 D CA 1.471 55.252 54.000 -0.365 0.000 0.828 123 D CB -0.074 40.609 40.800 -0.195 0.000 0.967 123 D HN 0.267 nan 8.370 nan 0.000 0.464 124 K N -0.916 119.415 120.400 -0.114 0.000 2.148 124 K HA -0.082 4.241 4.320 0.004 0.000 0.204 124 K C 1.898 178.435 176.600 -0.105 0.000 1.050 124 K CA 0.678 56.943 56.287 -0.038 0.000 0.942 124 K CB -0.237 32.332 32.500 0.114 0.000 0.724 124 K HN 0.221 nan 8.250 nan 0.000 0.446 125 F N 2.487 122.250 119.950 -0.311 0.000 2.113 125 F HA -0.151 4.378 4.527 0.003 0.000 0.297 125 F C 1.645 177.113 175.800 -0.553 0.000 1.103 125 F CA 1.484 59.071 58.000 -0.688 0.000 1.248 125 F CB -0.054 38.570 39.000 -0.626 0.000 0.999 125 F HN -0.202 nan 8.300 nan 0.000 0.475 126 K N 0.223 120.034 120.400 -0.981 0.000 2.063 126 K HA -0.194 4.128 4.320 0.004 0.000 0.208 126 K C 1.786 178.065 176.600 -0.536 0.000 1.048 126 K CA 1.778 57.397 56.287 -1.114 0.000 0.928 126 K CB -0.442 31.182 32.500 -1.460 0.000 0.713 126 K HN 0.259 nan 8.250 nan 0.000 0.442 127 D N 0.675 120.830 120.400 -0.408 0.000 2.104 127 D HA -0.163 4.479 4.640 0.004 0.000 0.194 127 D C 1.904 178.107 176.300 -0.161 0.000 0.994 127 D CA 1.545 55.416 54.000 -0.216 0.000 0.830 127 D CB -0.300 40.410 40.800 -0.150 0.000 0.959 127 D HN 0.236 nan 8.370 nan 0.000 0.452 128 A N 0.149 122.848 122.820 -0.202 0.000 1.902 128 A HA -0.177 4.145 4.320 0.004 0.000 0.217 128 A C 2.152 179.654 177.584 -0.135 0.000 1.181 128 A CA 1.029 52.997 52.037 -0.115 0.000 0.623 128 A CB -0.960 18.005 19.000 -0.057 0.000 0.818 128 A HN 0.212 nan 8.150 nan 0.000 0.443 129 F N 1.252 120.942 119.950 -0.433 0.000 2.113 129 F HA -0.162 4.367 4.527 0.003 0.000 0.297 129 F C 2.164 177.898 175.800 -0.110 0.000 1.103 129 F CA 1.921 59.749 58.000 -0.286 0.000 1.248 129 F CB -0.220 38.573 39.000 -0.344 0.000 0.999 129 F HN 0.209 nan 8.300 nan 0.000 0.475 130 N N -0.249 118.505 118.700 0.090 0.000 2.069 130 N HA -0.166 4.576 4.740 0.004 0.000 0.191 130 N C 1.846 177.299 175.510 -0.094 0.000 1.031 130 N CA 2.090 55.154 53.050 0.024 0.000 0.852 130 N CB -1.106 37.424 38.487 0.072 0.000 1.018 130 N HN 0.252 nan 8.380 nan 0.000 0.423 131 T N 0.579 115.080 114.554 -0.088 0.000 2.665 131 T HA -0.124 4.228 4.350 0.004 0.000 0.268 131 T C 1.913 176.543 174.700 -0.116 0.000 1.035 131 T CA 1.828 63.878 62.100 -0.083 0.000 1.151 131 T CB -0.598 68.238 68.868 -0.054 0.000 0.862 131 T HN 0.326 nan 8.240 nan 0.000 0.438 132 T N 2.283 116.737 114.554 -0.167 0.000 2.746 132 T HA 0.031 4.383 4.350 0.004 0.000 0.267 132 T C 2.000 176.543 174.700 -0.261 0.000 1.039 132 T CA 0.895 62.871 62.100 -0.208 0.000 1.142 132 T CB -0.463 68.239 68.868 -0.277 0.000 0.866 132 T HN 0.251 nan 8.240 nan 0.000 0.444 133 L N 0.243 121.250 121.223 -0.360 0.000 2.017 133 L HA -0.083 4.259 4.340 0.004 0.000 0.208 133 L C 2.284 179.037 176.870 -0.195 0.000 1.073 133 L CA 0.881 55.528 54.840 -0.322 0.000 0.745 133 L CB -0.542 41.311 42.059 -0.344 0.000 0.894 133 L HN 0.218 nan 8.230 nan 0.000 0.432 134 L N -0.063 121.065 121.223 -0.158 0.000 2.362 134 L HA -0.047 4.295 4.340 0.004 0.000 0.219 134 L C 2.392 179.212 176.870 -0.084 0.000 1.134 134 L CA 1.504 56.277 54.840 -0.112 0.000 0.807 134 L CB -1.287 40.716 42.059 -0.093 0.000 0.927 134 L HN 0.171 nan 8.230 nan 0.000 0.447 135 G N -1.218 107.528 108.800 -0.090 0.000 2.623 135 G HA2 0.011 3.974 3.960 0.004 0.000 0.214 135 G HA3 0.011 3.974 3.960 0.004 0.000 0.214 135 G C 0.914 175.781 174.900 -0.053 0.000 1.138 135 G CA -0.332 44.730 45.100 -0.064 0.000 0.794 135 G HN 0.254 nan 8.290 nan 0.000 0.535 136 I N 1.384 121.916 120.570 -0.064 0.000 2.741 136 I HA -0.017 4.155 4.170 0.004 0.000 0.288 136 I C 0.150 176.254 176.117 -0.022 0.000 1.192 136 I CA 0.442 61.721 61.300 -0.035 0.000 1.426 136 I CB 0.637 38.607 38.000 -0.049 0.000 1.367 136 I HN 0.158 nan 8.210 nan 0.000 0.563 137 Q N 5.279 125.081 119.800 0.002 0.000 2.314 137 Q HA 0.512 4.854 4.340 0.004 0.000 0.259 137 Q C 0.602 176.636 176.000 0.057 0.000 0.951 137 Q CA -0.064 55.741 55.803 0.004 0.000 0.909 137 Q CB 1.823 30.551 28.738 -0.017 0.000 1.236 137 Q HN 0.935 nan 8.270 nan 0.000 0.444 138 G N 2.116 110.905 108.800 -0.018 0.000 2.512 138 G HA2 -0.238 3.724 3.960 0.004 0.000 0.240 138 G HA3 -0.238 3.724 3.960 0.004 0.000 0.240 138 G C -0.584 174.153 174.900 -0.272 0.000 1.246 138 G CA -0.561 44.481 45.100 -0.096 0.000 0.919 138 G HN 0.542 nan 8.290 nan 0.000 0.577 139 S N 0.680 116.033 115.700 -0.578 0.000 2.513 139 S HA 0.747 5.219 4.470 0.004 0.000 0.276 139 S C 0.663 174.861 174.600 -0.669 0.000 1.254 139 S CA 0.614 58.197 58.200 -1.028 0.000 1.053 139 S CB 1.162 63.118 63.200 -2.073 0.000 0.958 139 S HN 2.066 nan 8.310 nan 0.000 0.491 140 G N 1.163 109.762 108.800 -0.335 0.000 2.430 140 G HA2 0.555 4.517 3.960 0.004 0.000 0.300 140 G HA3 0.555 4.517 3.960 0.004 0.000 0.300 140 G C -2.539 172.424 174.900 0.105 0.000 1.330 140 G CA -0.849 44.322 45.100 0.118 0.000 0.813 140 G HN 0.538 nan 8.290 nan 0.000 0.487 141 W N -0.753 120.552 121.300 0.009 0.000 2.950 141 W HA 0.670 5.332 4.660 0.004 0.000 0.340 141 W C 0.295 176.592 176.519 -0.371 0.000 1.139 141 W CA -0.449 56.736 57.345 -0.266 0.000 1.188 141 W CB 2.498 31.737 29.460 -0.367 0.000 1.426 141 W HN 0.848 nan 8.180 nan 0.000 0.531 142 G N 1.017 109.588 108.800 -0.382 0.000 2.379 142 G HA2 0.652 4.614 3.960 0.004 0.000 0.327 142 G HA3 0.652 4.614 3.960 0.004 0.000 0.327 142 G C -2.060 172.576 174.900 -0.440 0.000 1.145 142 G CA -0.480 44.366 45.100 -0.423 0.000 0.905 142 G HN 0.429 nan 8.290 nan 0.000 0.466 143 W N 0.975 122.300 121.300 0.043 0.000 3.033 143 W HA 0.574 5.237 4.660 0.005 0.000 0.336 143 W C -0.878 175.739 176.519 0.163 0.000 1.173 143 W CA -0.998 56.394 57.345 0.078 0.000 1.185 143 W CB 2.293 31.764 29.460 0.019 0.000 1.425 143 W HN 0.454 nan 8.180 nan 0.000 0.536 144 L N 4.181 125.524 121.223 0.201 0.000 2.313 144 L HA 0.848 5.190 4.340 0.004 0.000 0.283 144 L C -0.542 176.456 176.870 0.213 0.000 1.013 144 L CA -0.927 54.034 54.840 0.201 0.000 0.816 144 L CB 0.855 42.886 42.059 -0.046 0.000 1.236 144 L HN 0.367 nan 8.230 nan 0.000 0.419 145 V N 1.283 121.346 119.914 0.248 0.000 3.141 145 V HA 0.870 4.992 4.120 0.004 0.000 0.312 145 V C -0.550 175.674 176.094 0.217 0.000 1.157 145 V CA -0.376 62.038 62.300 0.189 0.000 1.041 145 V CB 1.728 33.616 31.823 0.109 0.000 1.071 145 V HN 0.889 nan 8.190 nan 0.000 0.441 146 T N -0.116 114.559 114.554 0.201 0.000 2.906 146 T HA 0.466 4.818 4.350 0.004 0.000 0.295 146 T C -0.180 174.597 174.700 0.128 0.000 1.061 146 T CA 0.275 62.514 62.100 0.231 0.000 1.000 146 T CB 1.755 70.858 68.868 0.391 0.000 1.103 146 T HN 1.111 nan 8.240 nan 0.000 0.486 147 D N 1.204 121.666 120.400 0.103 0.000 2.328 147 D HA 0.374 5.016 4.640 0.004 0.000 0.226 147 D C 0.790 177.107 176.300 0.028 0.000 1.066 147 D CA 0.089 54.120 54.000 0.053 0.000 0.861 147 D CB -0.022 40.805 40.800 0.045 0.000 0.912 147 D HN 0.851 nan 8.370 nan 0.000 0.521 148 G N -0.026 108.789 108.800 0.025 0.000 2.313 148 G HA2 0.278 4.240 3.960 0.004 0.000 0.296 148 G HA3 0.278 4.240 3.960 0.004 0.000 0.296 148 G C -3.211 171.644 174.900 -0.075 0.000 1.356 148 G CA -1.080 44.009 45.100 -0.018 0.000 0.833 148 G HN -0.102 nan 8.290 nan 0.000 0.552 149 P HA 0.140 nan 4.420 nan 0.000 0.261 149 P C -0.092 177.024 177.300 -0.307 0.000 1.203 149 P CA 0.644 63.624 63.100 -0.199 0.000 0.767 149 P CB 0.391 32.015 31.700 -0.126 0.000 0.785 150 K N 1.005 120.984 120.400 -0.702 0.000 3.035 150 K HA -0.159 4.163 4.320 0.004 0.000 0.262 150 K C 0.988 177.457 176.600 -0.218 0.000 1.024 150 K CA 0.693 56.474 56.287 -0.842 0.000 0.748 150 K CB -1.803 30.478 32.500 -0.365 0.000 1.247 150 K HN 0.746 nan 8.250 nan 0.000 0.482 151 G N 1.317 110.068 108.800 -0.081 0.000 2.574 151 G HA2 0.275 4.238 3.960 0.004 0.000 0.248 151 G HA3 0.275 4.238 3.960 0.004 0.000 0.248 151 G C -0.296 174.741 174.900 0.229 0.000 1.422 151 G CA -0.645 44.509 45.100 0.090 0.000 1.051 151 G HN 0.269 nan 8.290 nan 0.000 0.560 152 K N -0.431 120.054 120.400 0.142 0.000 2.298 152 K HA 0.426 4.748 4.320 0.004 0.000 0.280 152 K C -0.572 176.116 176.600 0.147 0.000 1.032 152 K CA -0.373 55.981 56.287 0.111 0.000 0.958 152 K CB 1.160 33.687 32.500 0.046 0.000 0.978 152 K HN 0.211 nan 8.250 nan 0.000 0.472 153 L N 2.190 123.480 121.223 0.111 0.000 2.379 153 L HA 0.402 4.744 4.340 0.004 0.000 0.269 153 L C -0.164 176.825 176.870 0.198 0.000 1.084 153 L CA -0.527 54.424 54.840 0.186 0.000 0.802 153 L CB 1.132 43.331 42.059 0.235 0.000 1.175 153 L HN 0.776 nan 8.230 nan 0.000 0.448 154 D N 1.813 122.421 120.400 0.347 0.000 2.655 154 D HA 0.480 5.122 4.640 0.004 0.000 0.229 154 D C -0.979 175.617 176.300 0.494 0.000 1.229 154 D CA -0.337 53.889 54.000 0.376 0.000 0.807 154 D CB 2.933 43.861 40.800 0.212 0.000 1.514 154 D HN 0.220 nan 8.370 nan 0.000 0.444 155 I N 1.389 122.275 120.570 0.526 0.000 2.354 155 I HA 0.316 4.488 4.170 0.004 0.000 0.292 155 I C 0.495 176.781 176.117 0.282 0.000 0.989 155 I CA -0.126 61.447 61.300 0.455 0.000 1.188 155 I CB 1.770 40.047 38.000 0.462 0.000 1.342 155 I HN 0.363 nan 8.210 nan 0.000 0.457 156 T N 1.163 115.869 114.554 0.254 0.000 2.838 156 T HA 0.781 5.134 4.350 0.004 0.000 0.292 156 T C -0.398 174.436 174.700 0.223 0.000 1.113 156 T CA -0.707 61.511 62.100 0.198 0.000 1.008 156 T CB 2.143 71.116 68.868 0.176 0.000 1.259 156 T HN 0.600 nan 8.240 nan 0.000 0.520 157 T N -1.330 113.349 114.554 0.207 0.000 2.896 157 T HA 0.815 5.168 4.350 0.004 0.000 0.297 157 T C -0.587 174.288 174.700 0.291 0.000 1.108 157 T CA -0.646 61.603 62.100 0.248 0.000 1.004 157 T CB 1.567 70.498 68.868 0.105 0.000 1.159 157 T HN 1.265 nan 8.240 nan 0.000 0.499 158 T N -0.786 114.000 114.554 0.387 0.000 2.900 158 T HA 0.607 4.959 4.350 0.004 0.000 0.295 158 T C -1.001 173.931 174.700 0.386 0.000 1.044 158 T CA -0.735 61.568 62.100 0.338 0.000 0.995 158 T CB 1.453 70.519 68.868 0.330 0.000 1.072 158 T HN 0.895 nan 8.240 nan 0.000 0.473 159 H N 1.139 120.328 119.070 0.199 0.000 2.482 159 H HA 0.460 5.018 4.556 0.003 0.000 0.344 159 H C 0.604 176.100 175.328 0.279 0.000 1.151 159 H CA 0.748 56.902 56.048 0.176 0.000 1.300 159 H CB 0.545 30.361 29.762 0.090 0.000 1.494 159 H HN 0.905 nan 8.280 nan 0.000 0.542 160 D N 1.212 121.546 120.400 -0.110 0.000 3.771 160 D HA -0.260 4.382 4.640 0.004 0.000 0.145 160 D C 0.306 177.075 176.300 0.781 0.000 0.892 160 D CA 1.184 55.365 54.000 0.302 0.000 1.080 160 D CB -0.398 40.569 40.800 0.277 0.000 0.498 160 D HN 0.591 nan 8.370 nan 0.000 0.499 161 Q N 1.265 121.412 119.800 0.578 0.000 2.172 161 Q HA 0.161 4.504 4.340 0.004 0.000 0.217 161 Q C -0.885 175.143 176.000 0.047 0.000 0.832 161 Q CA 0.062 55.989 55.803 0.207 0.000 1.010 161 Q CB 0.219 28.816 28.738 -0.234 0.000 1.133 161 Q HN 0.363 nan 8.270 nan 0.000 0.489 162 D N 3.134 123.622 120.400 0.147 0.000 2.458 162 D HA 0.075 4.717 4.640 0.004 0.000 0.243 162 D C -2.009 174.245 176.300 -0.076 0.000 1.146 162 D CA -0.887 53.144 54.000 0.051 0.000 0.877 162 D CB 0.899 41.762 40.800 0.105 0.000 1.176 162 D HN 0.097 nan 8.370 nan 0.000 0.461 163 P HA 0.148 nan 4.420 nan 0.000 0.280 163 P C -0.337 176.721 177.300 -0.402 0.000 1.272 163 P CA -0.660 62.226 63.100 -0.357 0.000 0.819 163 P CB 1.021 32.524 31.700 -0.328 0.000 1.122 164 V N 1.372 120.875 119.914 -0.686 0.000 2.572 164 V HA 0.224 4.346 4.120 0.004 0.000 0.291 164 V C 0.826 176.716 176.094 -0.339 0.000 1.039 164 V CA 0.826 62.773 62.300 -0.589 0.000 1.055 164 V CB 0.229 31.558 31.823 -0.824 0.000 0.969 164 V HN 0.811 nan 8.190 nan 0.000 0.482 165 T N 0.986 115.412 114.554 -0.214 0.000 2.900 165 T HA 0.669 5.022 4.350 0.004 0.000 0.295 165 T C 0.697 175.340 174.700 -0.095 0.000 1.044 165 T CA -0.020 61.997 62.100 -0.138 0.000 0.995 165 T CB 1.808 70.616 68.868 -0.099 0.000 1.072 165 T HN 1.493 nan 8.240 nan 0.000 0.473 166 G N 0.405 109.162 108.800 -0.072 0.000 2.179 166 G HA2 0.212 4.174 3.960 0.004 0.000 0.260 166 G HA3 0.212 4.174 3.960 0.004 0.000 0.260 166 G C 0.202 175.079 174.900 -0.039 0.000 0.977 166 G CA 0.075 45.148 45.100 -0.045 0.000 0.641 166 G HN 1.766 nan 8.290 nan 0.000 0.533 167 A N -1.221 121.563 122.820 -0.059 0.000 2.593 167 A HA 1.040 5.362 4.320 0.004 0.000 0.290 167 A C -0.222 177.325 177.584 -0.061 0.000 1.126 167 A CA 0.328 52.342 52.037 -0.038 0.000 0.695 167 A CB 0.926 19.915 19.000 -0.019 0.000 1.290 167 A HN 2.047 nan 8.150 nan 0.000 0.414 168 A N 1.184 123.992 122.820 -0.021 0.000 2.260 168 A HA 0.750 5.072 4.320 0.004 0.000 0.314 168 A C -2.824 174.758 177.584 -0.003 0.000 1.257 168 A CA -1.646 50.378 52.037 -0.021 0.000 0.871 168 A CB 0.024 19.033 19.000 0.015 0.000 1.166 168 A HN 0.406 nan 8.150 nan 0.000 0.522 169 P HA 0.224 nan 4.420 nan 0.000 0.276 169 P C 0.599 177.974 177.300 0.125 0.000 1.235 169 P CA -0.102 62.981 63.100 -0.029 0.000 0.772 169 P CB 1.228 32.801 31.700 -0.210 0.000 0.871 170 V N 3.588 123.627 119.914 0.209 0.000 2.581 170 V HA 0.209 4.331 4.120 0.004 0.000 0.240 170 V C 0.485 176.800 176.094 0.368 0.000 1.054 170 V CA 1.183 63.653 62.300 0.283 0.000 1.076 170 V CB -0.647 31.367 31.823 0.319 0.000 0.748 170 V HN 0.606 nan 8.190 nan 0.000 0.474 171 F N -1.398 118.705 119.950 0.254 0.000 2.688 171 F HA 0.786 5.316 4.527 0.004 0.000 0.308 171 F C -0.629 175.349 175.800 0.297 0.000 1.117 171 F CA -0.517 57.593 58.000 0.185 0.000 0.976 171 F CB 0.877 39.828 39.000 -0.082 0.000 1.291 171 F HN 0.029 nan 8.300 nan 0.000 0.439 172 G N 1.127 110.059 108.800 0.220 0.000 2.605 172 G HA2 0.671 4.633 3.960 0.004 0.000 0.296 172 G HA3 0.671 4.633 3.960 0.004 0.000 0.296 172 G C -2.352 172.557 174.900 0.016 0.000 1.304 172 G CA -1.302 43.588 45.100 -0.349 0.000 0.941 172 G HN 0.838 nan 8.290 nan 0.000 0.475 173 V N 1.226 121.020 119.914 -0.199 0.000 2.525 173 V HA 0.281 4.403 4.120 0.004 0.000 0.299 173 V C -0.961 174.741 176.094 -0.653 0.000 1.034 173 V CA -0.845 61.352 62.300 -0.172 0.000 0.863 173 V CB 1.683 33.489 31.823 -0.028 0.000 0.999 173 V HN 0.785 nan 8.190 nan 0.000 0.423 174 D N 4.500 124.119 120.400 -1.301 0.000 2.371 174 D HA 0.183 4.825 4.640 0.004 0.000 0.256 174 D C 0.373 176.248 176.300 -0.709 0.000 1.193 174 D CA -0.119 52.776 54.000 -1.843 0.000 0.881 174 D CB 1.466 40.998 40.800 -2.114 0.000 1.143 174 D HN 0.314 nan 8.370 nan 0.000 0.473 175 M N 3.674 122.928 119.600 -0.577 0.000 2.404 175 M HA 0.199 4.681 4.480 0.004 0.000 0.271 175 M C -0.922 175.339 176.300 -0.066 0.000 1.128 175 M CA -0.710 54.501 55.300 -0.148 0.000 0.982 175 M CB -0.411 32.094 32.600 -0.159 0.000 1.445 175 M HN 0.315 nan 8.290 nan 0.000 0.495 176 W N 1.303 122.268 121.300 -0.558 0.000 2.181 176 W HA 0.082 4.743 4.660 0.003 0.000 0.335 176 W C 1.449 177.585 176.519 -0.639 0.000 1.310 176 W CA 0.241 57.219 57.345 -0.611 0.000 1.226 176 W CB 0.325 29.201 29.460 -0.974 0.000 1.155 176 W HN 0.320 nan 8.180 nan 0.000 0.565 177 E N 0.771 120.739 120.200 -0.386 0.000 2.130 177 E HA -0.311 4.041 4.350 0.004 0.000 0.196 177 E C 1.865 178.059 176.600 -0.677 0.000 0.998 177 E CA 1.804 57.811 56.400 -0.655 0.000 0.806 177 E CB -0.336 29.107 29.700 -0.427 0.000 0.738 177 E HN 0.683 nan 8.360 nan 0.000 0.459 178 H N -0.731 118.136 119.070 -0.338 0.000 2.561 178 H HA 0.189 4.747 4.556 0.003 0.000 0.278 178 H C 1.646 176.707 175.328 -0.444 0.000 1.014 178 H CA 0.594 56.431 56.048 -0.352 0.000 1.211 178 H CB 0.063 29.544 29.762 -0.468 0.000 1.365 178 H HN 0.107 nan 8.280 nan 0.000 0.594 179 A N 0.684 123.275 122.820 -0.382 0.000 2.169 179 A HA 0.016 4.338 4.320 0.004 0.000 0.212 179 A C 1.281 178.758 177.584 -0.178 0.000 1.153 179 A CA 0.604 52.498 52.037 -0.239 0.000 0.756 179 A CB -0.461 18.438 19.000 -0.168 0.000 0.813 179 A HN 0.768 nan 8.150 nan 0.000 0.471 180 Y N -7.793 112.331 120.300 -0.294 0.000 2.580 180 Y HA 0.292 4.844 4.550 0.004 0.000 0.290 180 Y C 1.432 177.335 175.900 0.006 0.000 0.981 180 Y CA -0.481 57.454 58.100 -0.275 0.000 1.120 180 Y CB -0.244 37.633 38.460 -0.972 0.000 1.415 180 Y HN -0.033 nan 8.280 nan 0.000 0.588 181 Y N 2.008 122.007 120.300 -0.501 0.000 2.151 181 Y HA -0.242 4.311 4.550 0.005 0.000 0.284 181 Y C 2.132 178.018 175.900 -0.024 0.000 1.166 181 Y CA 2.491 60.464 58.100 -0.213 0.000 1.163 181 Y CB -0.222 38.065 38.460 -0.288 0.000 0.974 181 Y HN 0.256 nan 8.280 nan 0.000 0.511 182 L N -0.495 120.786 121.223 0.097 0.000 2.127 182 L HA -0.279 4.063 4.340 0.004 0.000 0.211 182 L C 2.494 179.357 176.870 -0.012 0.000 1.089 182 L CA 1.931 56.807 54.840 0.062 0.000 0.757 182 L CB -0.400 41.702 42.059 0.072 0.000 0.899 182 L HN 0.350 nan 8.230 nan 0.000 0.434 183 Q N -1.304 118.483 119.800 -0.021 0.000 2.287 183 Q HA -0.078 4.264 4.340 0.004 0.000 0.201 183 Q C 1.687 177.515 176.000 -0.286 0.000 0.946 183 Q CA 0.656 56.352 55.803 -0.178 0.000 0.868 183 Q CB 0.219 28.803 28.738 -0.256 0.000 0.967 183 Q HN 0.449 nan 8.270 nan 0.000 0.516 184 Y N 0.459 120.768 120.300 0.013 0.000 2.462 184 Y HA 0.214 4.765 4.550 0.003 0.000 0.261 184 Y C 0.931 176.756 175.900 -0.124 0.000 1.146 184 Y CA -0.085 58.018 58.100 0.006 0.000 1.283 184 Y CB 0.370 38.888 38.460 0.098 0.000 1.090 184 Y HN 0.067 nan 8.280 nan 0.000 0.526 185 L N -0.509 120.570 121.223 -0.241 0.000 6.963 185 L HA -0.518 3.824 4.340 0.004 0.000 0.053 185 L C 1.632 178.061 176.870 -0.735 0.000 1.740 185 L CA 1.344 55.687 54.840 -0.828 0.000 1.613 185 L CB -0.885 40.933 42.059 -0.402 0.000 2.780 185 L HN 0.377 nan 8.230 nan 0.000 1.092 186 N N 0.303 118.778 118.700 -0.376 0.000 2.515 186 N HA -0.098 4.644 4.740 0.004 0.000 0.185 186 N C 0.578 176.140 175.510 0.087 0.000 1.109 186 N CA 1.079 54.156 53.050 0.045 0.000 0.903 186 N CB -0.439 38.112 38.487 0.105 0.000 0.969 186 N HN 0.592 nan 8.380 nan 0.000 0.450 187 D N 2.351 122.781 120.400 0.049 0.000 2.671 187 D HA 0.008 4.650 4.640 0.004 0.000 0.228 187 D C 1.243 177.514 176.300 -0.048 0.000 1.102 187 D CA -0.158 53.866 54.000 0.041 0.000 1.044 187 D CB 0.077 40.930 40.800 0.089 0.000 1.113 187 D HN 0.426 nan 8.370 nan 0.000 0.480 188 K N 0.444 120.744 120.400 -0.168 0.000 2.280 188 K HA -0.115 4.208 4.320 0.004 0.000 0.202 188 K C 1.687 178.118 176.600 -0.281 0.000 1.047 188 K CA 0.931 56.939 56.287 -0.464 0.000 0.942 188 K CB -0.028 32.182 32.500 -0.483 0.000 0.739 188 K HN 0.141 nan 8.250 nan 0.000 0.457 189 A N 1.722 124.451 122.820 -0.153 0.000 1.902 189 A HA -0.098 4.224 4.320 0.004 0.000 0.217 189 A C 2.223 179.740 177.584 -0.112 0.000 1.181 189 A CA 1.773 53.745 52.037 -0.110 0.000 0.623 189 A CB -0.589 18.380 19.000 -0.053 0.000 0.818 189 A HN 0.351 nan 8.150 nan 0.000 0.443 190 S N -1.703 113.945 115.700 -0.087 0.000 2.402 190 S HA -0.108 4.364 4.470 0.004 0.000 0.229 190 S C 1.780 176.179 174.600 -0.335 0.000 1.021 190 S CA 1.246 59.420 58.200 -0.043 0.000 0.974 190 S CB -0.475 62.843 63.200 0.197 0.000 0.800 190 S HN 0.715 nan 8.310 nan 0.000 0.484 191 Y N 2.625 122.410 120.300 -0.858 0.000 2.133 191 Y HA -0.038 4.513 4.550 0.003 0.000 0.287 191 Y C 2.389 177.969 175.900 -0.533 0.000 1.134 191 Y CA 0.915 58.327 58.100 -1.147 0.000 1.133 191 Y CB -1.085 36.747 38.460 -1.048 0.000 0.987 191 Y HN 0.176 nan 8.280 nan 0.000 0.502 192 A N 0.890 123.374 122.820 -0.560 0.000 1.908 192 A HA -0.247 4.075 4.320 0.004 0.000 0.218 192 A C 2.385 179.798 177.584 -0.285 0.000 1.181 192 A CA 2.109 53.834 52.037 -0.521 0.000 0.627 192 A CB -0.895 17.947 19.000 -0.263 0.000 0.818 192 A HN 0.560 nan 8.150 nan 0.000 0.445 193 K N -0.706 119.640 120.400 -0.089 0.000 2.057 193 K HA -0.119 4.203 4.320 0.004 0.000 0.207 193 K C 1.954 178.628 176.600 0.123 0.000 1.049 193 K CA 1.564 57.921 56.287 0.116 0.000 0.931 193 K CB -0.515 32.026 32.500 0.068 0.000 0.714 193 K HN 0.384 nan 8.250 nan 0.000 0.440 194 G N 1.102 109.908 108.800 0.009 0.000 2.464 194 G HA2 -0.166 3.796 3.960 0.004 0.000 0.217 194 G HA3 -0.166 3.796 3.960 0.004 0.000 0.217 194 G C 1.424 176.250 174.900 -0.124 0.000 1.138 194 G CA 0.288 45.444 45.100 0.094 0.000 0.793 194 G HN 0.371 nan 8.290 nan 0.000 0.539 195 I N -0.650 119.740 120.570 -0.300 0.000 2.614 195 I HA -0.071 4.101 4.170 0.004 0.000 0.258 195 I C 2.104 177.977 176.117 -0.406 0.000 1.189 195 I CA 0.616 61.683 61.300 -0.389 0.000 1.462 195 I CB 0.007 37.646 38.000 -0.602 0.000 1.092 195 I HN 0.350 nan 8.210 nan 0.000 0.442 196 W N 0.903 122.072 121.300 -0.218 0.000 2.421 196 W HA -0.160 4.502 4.660 0.002 0.000 0.270 196 W C 2.181 178.609 176.519 -0.152 0.000 1.233 196 W CA 0.505 57.769 57.345 -0.136 0.000 1.226 196 W CB -0.549 28.869 29.460 -0.070 0.000 1.121 196 W HN 0.167 nan 8.180 nan 0.000 0.579 197 N N 0.138 118.735 118.700 -0.171 0.000 2.459 197 N HA -0.076 4.666 4.740 0.004 0.000 0.181 197 N C 1.224 176.571 175.510 -0.272 0.000 1.046 197 N CA 1.609 54.449 53.050 -0.350 0.000 0.904 197 N CB -0.027 37.812 38.487 -1.081 0.000 0.964 197 N HN 0.213 nan 8.380 nan 0.000 0.444 198 V N -1.751 118.007 119.914 -0.260 0.000 3.070 198 V HA 0.352 4.474 4.120 0.004 0.000 0.345 198 V C 0.302 176.240 176.094 -0.260 0.000 1.403 198 V CA -0.469 61.713 62.300 -0.197 0.000 1.155 198 V CB -0.021 31.717 31.823 -0.142 0.000 1.140 198 V HN -0.118 nan 8.190 nan 0.000 0.505 199 I N 2.925 123.302 120.570 -0.322 0.000 2.471 199 I HA 0.246 4.418 4.170 0.004 0.000 0.286 199 I C 0.518 176.268 176.117 -0.611 0.000 1.079 199 I CA 0.459 61.392 61.300 -0.611 0.000 1.398 199 I CB 0.759 38.157 38.000 -1.004 0.000 1.403 199 I HN 0.281 nan 8.210 nan 0.000 0.530 200 N N 6.565 124.971 118.700 -0.490 0.000 2.739 200 N HA -0.001 4.741 4.740 0.004 0.000 0.266 200 N C 0.712 176.033 175.510 -0.316 0.000 1.168 200 N CA -0.084 52.800 53.050 -0.276 0.000 1.055 200 N CB 0.029 38.447 38.487 -0.115 0.000 1.393 200 N HN 0.443 nan 8.380 nan 0.000 0.514 201 W N 2.335 123.585 121.300 -0.083 0.000 2.392 201 W HA -0.090 4.571 4.660 0.002 0.000 0.279 201 W C 2.153 178.652 176.519 -0.033 0.000 1.225 201 W CA 0.810 58.103 57.345 -0.086 0.000 1.233 201 W CB -0.078 29.305 29.460 -0.129 0.000 1.122 201 W HN 0.600 nan 8.180 nan 0.000 0.561 202 A N 0.280 123.194 122.820 0.155 0.000 1.933 202 A HA -0.253 4.069 4.320 0.004 0.000 0.218 202 A C 1.821 179.465 177.584 0.100 0.000 1.175 202 A CA 2.067 54.172 52.037 0.114 0.000 0.628 202 A CB -0.662 18.385 19.000 0.078 0.000 0.814 202 A HN 0.297 nan 8.150 nan 0.000 0.444 203 E N 0.173 120.415 120.200 0.071 0.000 2.107 203 E HA 0.055 4.408 4.350 0.004 0.000 0.191 203 E C 1.960 178.626 176.600 0.109 0.000 0.982 203 E CA 1.374 57.819 56.400 0.074 0.000 0.809 203 E CB -0.455 29.276 29.700 0.052 0.000 0.756 203 E HN 0.423 nan 8.360 nan 0.000 0.459 204 A N 0.641 123.526 122.820 0.109 0.000 1.902 204 A HA -0.219 4.103 4.320 0.004 0.000 0.217 204 A C 2.194 179.934 177.584 0.260 0.000 1.181 204 A CA 1.897 54.054 52.037 0.200 0.000 0.623 204 A CB -0.787 18.334 19.000 0.201 0.000 0.818 204 A HN 0.374 nan 8.150 nan 0.000 0.443 205 E N 0.570 120.915 120.200 0.241 0.000 2.058 205 E HA -0.212 4.140 4.350 0.004 0.000 0.194 205 E C 1.758 178.477 176.600 0.199 0.000 0.997 205 E CA 2.052 58.591 56.400 0.232 0.000 0.801 205 E CB -0.458 29.343 29.700 0.168 0.000 0.746 205 E HN 0.774 nan 8.360 nan 0.000 0.450 206 N N -0.610 118.176 118.700 0.144 0.000 2.084 206 N HA -0.133 4.609 4.740 0.004 0.000 0.190 206 N C 1.926 177.500 175.510 0.106 0.000 1.030 206 N CA 1.135 54.246 53.050 0.103 0.000 0.849 206 N CB -0.087 38.447 38.487 0.080 0.000 1.012 206 N HN 0.079 nan 8.380 nan 0.000 0.423 207 R N -0.162 120.421 120.500 0.138 0.000 2.081 207 R HA -0.172 4.171 4.340 0.004 0.000 0.235 207 R C 2.027 178.425 176.300 0.164 0.000 1.131 207 R CA 1.214 57.396 56.100 0.136 0.000 0.960 207 R CB -0.484 29.912 30.300 0.159 0.000 0.856 207 R HN 0.365 nan 8.270 nan 0.000 0.436 208 Y N 1.601 121.960 120.300 0.099 0.000 2.145 208 Y HA -0.153 4.400 4.550 0.004 0.000 0.286 208 Y C 1.940 177.878 175.900 0.064 0.000 1.145 208 Y CA 1.241 59.397 58.100 0.093 0.000 1.148 208 Y CB -0.299 38.230 38.460 0.115 0.000 0.981 208 Y HN -0.081 nan 8.280 nan 0.000 0.507 209 I N 0.010 120.521 120.570 -0.098 0.000 2.286 209 I HA -0.297 3.876 4.170 0.004 0.000 0.248 209 I C 2.582 178.615 176.117 -0.141 0.000 1.115 209 I CA 1.234 62.420 61.300 -0.190 0.000 1.392 209 I CB -0.663 37.311 38.000 -0.045 0.000 1.065 209 I HN 0.319 nan 8.210 nan 0.000 0.418 210 A N 0.459 123.244 122.820 -0.058 0.000 1.930 210 A HA 0.109 4.431 4.320 0.004 0.000 0.215 210 A C 2.015 179.569 177.584 -0.049 0.000 1.176 210 A CA 0.999 53.013 52.037 -0.038 0.000 0.632 210 A CB -0.988 18.012 19.000 -0.001 0.000 0.819 210 A HN 0.512 nan 8.150 nan 0.000 0.445 211 G N 0.317 109.091 108.800 -0.043 0.000 2.390 211 G HA2 -0.289 3.673 3.960 0.004 0.000 0.299 211 G HA3 -0.289 3.673 3.960 0.004 0.000 0.299 211 G C -0.124 174.766 174.900 -0.017 0.000 1.002 211 G CA 0.736 45.819 45.100 -0.029 0.000 0.979 211 G HN 0.692 nan 8.290 nan 0.000 0.513 212 D N 0.400 120.795 120.400 -0.009 0.000 2.383 212 D HA 0.333 4.975 4.640 0.004 0.000 0.245 212 D C 1.262 177.547 176.300 -0.025 0.000 1.263 212 D CA -0.130 53.861 54.000 -0.016 0.000 0.936 212 D CB 0.257 41.050 40.800 -0.011 0.000 1.053 212 D HN 0.484 nan 8.370 nan 0.000 0.507 213 K N 0.000 120.382 120.400 -0.029 0.000 2.780 213 K HA 0.000 4.322 4.320 0.004 0.000 0.191 213 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 213 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 213 K HN 0.000 nan 8.250 nan 0.000 0.543