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 1bz7_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVQLVESGGG LVQPGGSRKL ScAASGFTFS NFGMHWVRQA PEKGLEWVAY DATA SEQUENCE ISSGGSSINY ADTVKGRFTI SRDNPKNTLF LQMTSLRSED TAIYYcTRGG DATA SEQUENCE TGTRSLYYFD YWGQGATLIV SSASTKGPSV FPLAPSSKST SGGTAALGcL DATA SEQUENCE VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.276 176.300 -0.040 0.000 2.045 1 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 V N 2.280 122.117 119.914 -0.128 0.000 2.479 2 V HA 0.315 4.435 4.120 -0.000 0.000 0.281 2 V C 0.245 176.293 176.094 -0.077 0.000 1.031 2 V CA 0.489 62.676 62.300 -0.190 0.000 1.038 2 V CB 0.622 31.935 31.823 -0.850 0.000 0.981 2 V HN 0.384 nan 8.190 nan 0.000 0.478 3 Q N 4.683 124.510 119.800 0.045 0.000 2.451 3 Q HA 0.802 5.141 4.340 -0.000 0.000 0.281 3 Q C -1.467 174.599 176.000 0.109 0.000 1.099 3 Q CA -0.912 54.932 55.803 0.069 0.000 0.806 3 Q CB 3.102 31.861 28.738 0.035 0.000 1.419 3 Q HN 0.573 nan 8.270 nan 0.000 0.427 4 L N 1.165 122.445 121.223 0.094 0.000 2.596 4 L HA 0.477 4.817 4.340 -0.000 0.000 0.265 4 L C -1.357 175.551 176.870 0.063 0.000 0.962 4 L CA -0.720 54.166 54.840 0.076 0.000 0.891 4 L CB 2.039 44.152 42.059 0.090 0.000 1.248 4 L HN 0.297 nan 8.230 nan 0.000 0.410 5 V N 1.742 121.676 119.914 0.033 0.000 2.409 5 V HA 0.429 4.549 4.120 -0.000 0.000 0.291 5 V C -0.280 175.852 176.094 0.063 0.000 1.020 5 V CA -0.681 61.649 62.300 0.050 0.000 0.848 5 V CB 1.825 33.665 31.823 0.029 0.000 0.990 5 V HN 0.613 nan 8.190 nan 0.000 0.430 6 E N 2.156 122.419 120.200 0.104 0.000 2.242 6 E HA 0.712 5.062 4.350 -0.000 0.000 0.275 6 E C -0.301 176.377 176.600 0.130 0.000 1.002 6 E CA -0.083 56.418 56.400 0.169 0.000 0.841 6 E CB 1.835 31.680 29.700 0.242 0.000 1.109 6 E HN 0.667 nan 8.360 nan 0.000 0.394 7 S N 0.724 116.508 115.700 0.140 0.000 2.569 7 S HA 0.649 5.118 4.470 -0.000 0.000 0.280 7 S C 0.322 174.964 174.600 0.071 0.000 1.111 7 S CA 0.107 58.360 58.200 0.089 0.000 0.887 7 S CB 1.230 64.478 63.200 0.080 0.000 1.095 7 S HN 0.856 nan 8.310 nan 0.000 0.476 8 G N 1.493 110.310 108.800 0.029 0.000 2.179 8 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.220 8 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.220 8 G C 0.660 175.535 174.900 -0.042 0.000 0.990 8 G CA 0.098 45.190 45.100 -0.014 0.000 0.646 8 G HN 1.279 nan 8.290 nan 0.000 0.517 9 G N -0.371 108.419 108.800 -0.016 0.000 2.667 9 G HA2 0.726 4.685 3.960 -0.000 0.000 0.250 9 G HA3 0.726 4.685 3.960 -0.000 0.000 0.250 9 G C 0.627 175.518 174.900 -0.015 0.000 1.212 9 G CA 0.908 45.995 45.100 -0.022 0.000 0.874 9 G HN 1.697 nan 8.290 nan 0.000 0.561 10 G N -1.503 107.294 108.800 -0.005 0.000 2.323 10 G HA2 0.407 4.367 3.960 -0.000 0.000 0.291 10 G HA3 0.407 4.367 3.960 -0.000 0.000 0.291 10 G C -1.576 173.346 174.900 0.037 0.000 1.278 10 G CA -0.774 44.331 45.100 0.010 0.000 0.860 10 G HN 0.855 nan 8.290 nan 0.000 0.504 11 L N 0.022 121.281 121.223 0.059 0.000 2.325 11 L HA 0.832 5.172 4.340 -0.000 0.000 0.279 11 L C -0.576 176.336 176.870 0.071 0.000 1.054 11 L CA -0.795 54.112 54.840 0.111 0.000 0.804 11 L CB 1.639 43.800 42.059 0.170 0.000 1.200 11 L HN 0.450 nan 8.230 nan 0.000 0.436 12 V N 2.782 122.738 119.914 0.070 0.000 2.891 12 V HA 0.245 4.365 4.120 -0.000 0.000 0.304 12 V C -1.019 175.096 176.094 0.036 0.000 1.171 12 V CA -0.884 61.432 62.300 0.027 0.000 0.943 12 V CB 2.200 34.015 31.823 -0.013 0.000 1.037 12 V HN 0.836 nan 8.190 nan 0.000 0.427 13 Q N 4.464 124.273 119.800 0.016 0.000 2.340 13 Q HA 0.521 4.860 4.340 -0.000 0.000 0.249 13 Q C -2.697 173.306 176.000 0.004 0.000 0.957 13 Q CA -1.606 54.200 55.803 0.005 0.000 0.882 13 Q CB -0.157 28.577 28.738 -0.007 0.000 1.235 13 Q HN 0.422 nan 8.270 nan 0.000 0.439 14 P HA -0.035 nan 4.420 nan 0.000 0.259 14 P C 0.581 177.881 177.300 -0.000 0.000 1.163 14 P CA 1.736 64.841 63.100 0.007 0.000 0.760 14 P CB 0.338 32.041 31.700 0.004 0.000 0.762 15 G N 1.970 110.770 108.800 0.001 0.000 2.436 15 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.204 15 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.204 15 G C 0.708 175.599 174.900 -0.016 0.000 1.026 15 G CA -0.166 44.930 45.100 -0.006 0.000 0.658 15 G HN 0.860 nan 8.290 nan 0.000 0.499 16 G N 0.209 108.996 108.800 -0.021 0.000 2.744 16 G HA2 0.481 4.441 3.960 -0.000 0.000 0.257 16 G HA3 0.481 4.441 3.960 -0.000 0.000 0.257 16 G C 0.111 174.974 174.900 -0.062 0.000 1.244 16 G CA 1.215 46.291 45.100 -0.039 0.000 0.916 16 G HN 1.270 nan 8.290 nan 0.000 0.564 17 S N -1.360 114.289 115.700 -0.085 0.000 2.569 17 S HA 0.808 5.278 4.470 -0.000 0.000 0.280 17 S C -0.360 174.147 174.600 -0.154 0.000 1.111 17 S CA -0.690 57.433 58.200 -0.128 0.000 0.887 17 S CB 2.510 65.646 63.200 -0.107 0.000 1.095 17 S HN 0.805 nan 8.310 nan 0.000 0.476 18 R N 0.816 121.183 120.500 -0.222 0.000 2.692 18 R HA 0.590 4.930 4.340 -0.000 0.000 0.269 18 R C -2.235 173.902 176.300 -0.272 0.000 1.030 18 R CA -0.678 55.289 56.100 -0.221 0.000 0.882 18 R CB 1.306 31.461 30.300 -0.241 0.000 1.250 18 R HN 0.626 nan 8.270 nan 0.000 0.465 19 K N 2.969 123.237 120.400 -0.220 0.000 2.507 19 K HA 0.499 4.818 4.320 -0.000 0.000 0.252 19 K C -1.524 174.976 176.600 -0.167 0.000 0.943 19 K CA -0.596 55.566 56.287 -0.208 0.000 0.808 19 K CB 1.089 33.504 32.500 -0.143 0.000 1.142 19 K HN 0.356 nan 8.250 nan 0.000 0.426 20 L N 2.462 123.532 121.223 -0.256 0.000 2.375 20 L HA 0.570 4.910 4.340 -0.000 0.000 0.268 20 L C -0.374 176.539 176.870 0.071 0.000 1.058 20 L CA 0.065 54.808 54.840 -0.162 0.000 0.803 20 L CB 1.882 43.694 42.059 -0.411 0.000 1.212 20 L HN 0.880 nan 8.230 nan 0.000 0.451 21 S N -0.425 115.417 115.700 0.237 0.000 2.595 21 S HA 0.680 5.150 4.470 -0.000 0.000 0.281 21 S C -1.104 173.674 174.600 0.296 0.000 1.117 21 S CA -0.905 57.487 58.200 0.321 0.000 0.873 21 S CB 1.706 65.091 63.200 0.308 0.000 1.108 21 S HN 0.726 nan 8.310 nan 0.000 0.477 22 c N 1.998 120.686 118.600 0.148 0.000 2.571 22 c HA 0.790 5.360 4.570 -0.000 0.000 0.343 22 c C 0.183 174.198 174.090 -0.126 0.000 1.082 22 c CA -0.209 56.139 56.329 0.032 0.000 1.339 22 c CB -0.707 41.760 42.510 -0.071 0.000 1.893 22 c HN 1.182 nan 8.230 nan 0.000 0.445 23 A N 4.990 127.735 122.820 -0.125 0.000 2.350 23 A HA 0.665 4.985 4.320 -0.000 0.000 0.293 23 A C 0.690 178.118 177.584 -0.260 0.000 1.231 23 A CA 0.412 52.312 52.037 -0.228 0.000 0.883 23 A CB 0.149 19.063 19.000 -0.143 0.000 1.133 23 A HN 1.853 nan 8.150 nan 0.000 0.533 24 A N 3.114 125.643 122.820 -0.486 0.000 2.371 24 A HA 0.671 4.990 4.320 -0.000 0.000 0.257 24 A C 0.487 177.814 177.584 -0.429 0.000 1.089 24 A CA -0.027 51.752 52.037 -0.430 0.000 0.794 24 A CB 0.190 18.705 19.000 -0.809 0.000 1.029 24 A HN 1.192 nan 8.150 nan 0.000 0.488 25 S N -0.587 114.942 115.700 -0.284 0.000 2.564 25 S HA 0.721 5.191 4.470 -0.000 0.000 0.274 25 S C 0.614 175.127 174.600 -0.145 0.000 1.124 25 S CA -0.061 58.005 58.200 -0.223 0.000 0.869 25 S CB 1.656 64.792 63.200 -0.107 0.000 1.105 25 S HN 2.392 nan 8.310 nan 0.000 0.472 26 G N 0.514 109.243 108.800 -0.118 0.000 2.225 26 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.254 26 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.254 26 G C -0.208 174.748 174.900 0.094 0.000 0.988 26 G CA 0.664 45.761 45.100 -0.004 0.000 0.625 26 G HN 1.504 nan 8.290 nan 0.000 0.527 27 F N -1.070 118.818 119.950 -0.103 0.000 2.645 27 F HA 0.713 5.240 4.527 -0.000 0.000 0.310 27 F C -0.040 175.802 175.800 0.071 0.000 1.102 27 F CA -0.941 57.030 58.000 -0.048 0.000 0.952 27 F CB 0.546 39.403 39.000 -0.239 0.000 1.326 27 F HN 0.054 nan 8.300 nan 0.000 0.456 28 T N 2.799 117.482 114.554 0.215 0.000 2.840 28 T HA 0.045 4.394 4.350 -0.000 0.000 0.276 28 T C 0.725 175.641 174.700 0.360 0.000 0.912 28 T CA -0.043 62.168 62.100 0.185 0.000 1.116 28 T CB -0.441 68.553 68.868 0.210 0.000 0.895 28 T HN 0.608 nan 8.240 nan 0.000 0.570 29 F N 3.394 123.284 119.950 -0.099 0.000 2.192 29 F HA -0.168 4.359 4.527 -0.000 0.000 0.301 29 F C 2.169 178.091 175.800 0.205 0.000 1.079 29 F CA 1.261 59.278 58.000 0.028 0.000 1.303 29 F CB -0.526 38.349 39.000 -0.207 0.000 1.024 29 F HN 0.491 nan 8.300 nan 0.000 0.494 30 S N -0.246 115.571 115.700 0.196 0.000 2.537 30 S HA -0.179 4.291 4.470 -0.000 0.000 0.240 30 S C 1.222 175.822 174.600 0.000 0.000 0.981 30 S CA 1.294 59.520 58.200 0.044 0.000 0.948 30 S CB -0.704 62.532 63.200 0.060 0.000 0.759 30 S HN 0.599 nan 8.310 nan 0.000 0.531 31 N N -0.489 118.241 118.700 0.050 0.000 2.184 31 N HA 0.282 5.022 4.740 -0.000 0.000 0.206 31 N C -0.997 174.237 175.510 -0.460 0.000 1.151 31 N CA -0.055 52.864 53.050 -0.220 0.000 0.878 31 N CB 0.595 38.862 38.487 -0.367 0.000 1.014 31 N HN 0.195 nan 8.380 nan 0.000 0.512 32 F N 0.249 120.201 119.950 0.004 0.000 2.556 32 F HA 0.477 5.004 4.527 -0.000 0.000 0.314 32 F C 0.802 176.545 175.800 -0.095 0.000 1.106 32 F CA -1.273 56.721 58.000 -0.009 0.000 0.911 32 F CB 1.329 40.355 39.000 0.043 0.000 1.190 32 F HN -0.223 nan 8.300 nan 0.000 0.448 33 G N 3.251 112.125 108.800 0.123 0.000 2.483 33 G HA2 0.476 4.436 3.960 -0.000 0.000 0.248 33 G HA3 0.476 4.436 3.960 -0.000 0.000 0.248 33 G C -0.497 174.405 174.900 0.004 0.000 1.248 33 G CA -0.512 44.593 45.100 0.008 0.000 0.838 33 G HN 0.400 nan 8.290 nan 0.000 0.566 34 M N 1.081 120.584 119.600 -0.162 0.000 2.598 34 M HA 0.426 4.906 4.480 -0.000 0.000 0.317 34 M C -0.501 175.715 176.300 -0.141 0.000 1.179 34 M CA -0.584 54.663 55.300 -0.089 0.000 0.936 34 M CB 2.199 34.751 32.600 -0.080 0.000 1.713 34 M HN 0.561 nan 8.290 nan 0.000 0.460 35 H N -0.500 118.597 119.070 0.045 0.000 2.855 35 H HA 0.460 5.016 4.556 -0.000 0.000 0.363 35 H C -1.564 173.633 175.328 -0.217 0.000 1.185 35 H CA -0.290 55.809 56.048 0.085 0.000 1.174 35 H CB 1.989 31.814 29.762 0.106 0.000 1.857 35 H HN 0.675 nan 8.280 nan 0.000 0.565 36 W N 0.961 122.304 121.300 0.071 0.000 2.715 36 W HA 0.466 5.126 4.660 -0.000 0.000 0.331 36 W C -1.023 175.467 176.519 -0.048 0.000 1.031 36 W CA -0.355 57.013 57.345 0.039 0.000 1.237 36 W CB 1.697 31.220 29.460 0.105 0.000 1.378 36 W HN 0.129 nan 8.180 nan 0.000 0.454 37 V N 4.674 124.701 119.914 0.189 0.000 2.769 37 V HA 0.630 4.750 4.120 -0.000 0.000 0.312 37 V C -0.221 176.039 176.094 0.277 0.000 1.061 37 V CA -1.208 61.174 62.300 0.137 0.000 0.931 37 V CB 2.062 33.867 31.823 -0.029 0.000 1.010 37 V HN 0.548 nan 8.190 nan 0.000 0.433 38 R N 2.918 123.496 120.500 0.131 0.000 2.854 38 R HA 0.778 5.118 4.340 -0.000 0.000 0.271 38 R C -0.991 175.369 176.300 0.101 0.000 0.996 38 R CA -0.929 55.127 56.100 -0.073 0.000 0.961 38 R CB 2.162 32.119 30.300 -0.571 0.000 1.182 38 R HN 0.622 nan 8.270 nan 0.000 0.479 39 Q N 1.389 121.253 119.800 0.106 0.000 2.339 39 Q HA 0.484 4.824 4.340 -0.000 0.000 0.268 39 Q C -1.540 174.488 176.000 0.046 0.000 1.027 39 Q CA -0.607 55.293 55.803 0.163 0.000 0.759 39 Q CB 2.066 31.000 28.738 0.327 0.000 1.244 39 Q HN 0.809 nan 8.270 nan 0.000 0.464 40 A N 6.241 129.084 122.820 0.038 0.000 2.322 40 A HA 0.498 4.817 4.320 -0.000 0.000 0.327 40 A C -2.370 175.250 177.584 0.061 0.000 1.394 40 A CA -1.597 50.462 52.037 0.037 0.000 0.921 40 A CB 0.224 19.248 19.000 0.041 0.000 1.153 40 A HN 0.586 nan 8.150 nan 0.000 0.523 41 P HA -0.006 nan 4.420 nan 0.000 0.264 41 P C 0.394 177.735 177.300 0.069 0.000 1.183 41 P CA 0.883 64.025 63.100 0.070 0.000 0.763 41 P CB 1.248 32.991 31.700 0.073 0.000 0.807 42 E N 0.375 120.612 120.200 0.062 0.000 3.528 42 E HA -0.119 4.231 4.350 -0.000 0.000 0.142 42 E C -0.032 176.599 176.600 0.052 0.000 0.813 42 E CA 0.718 57.152 56.400 0.056 0.000 2.918 42 E CB -1.135 28.600 29.700 0.057 0.000 1.344 42 E HN 0.384 nan 8.360 nan 0.000 0.702 43 K N 0.932 121.365 120.400 0.054 0.000 2.583 43 K HA 0.561 4.881 4.320 -0.000 0.000 0.266 43 K C 0.723 177.358 176.600 0.058 0.000 1.037 43 K CA 0.549 56.867 56.287 0.053 0.000 0.996 43 K CB 0.092 32.624 32.500 0.053 0.000 1.307 43 K HN 0.299 nan 8.250 nan 0.000 0.502 44 G N -0.769 108.069 108.800 0.062 0.000 2.971 44 G HA2 0.448 4.408 3.960 -0.000 0.000 0.235 44 G HA3 0.448 4.408 3.960 -0.000 0.000 0.235 44 G C -0.892 174.062 174.900 0.089 0.000 1.351 44 G CA -0.861 44.281 45.100 0.070 0.000 1.039 44 G HN 0.322 nan 8.290 nan 0.000 0.563 45 L N 0.373 121.657 121.223 0.102 0.000 2.416 45 L HA 0.360 4.700 4.340 -0.000 0.000 0.272 45 L C 0.180 177.143 176.870 0.155 0.000 1.161 45 L CA 0.251 55.178 54.840 0.144 0.000 0.845 45 L CB 1.029 43.174 42.059 0.142 0.000 1.119 45 L HN 0.549 nan 8.230 nan 0.000 0.464 46 E N 2.518 122.820 120.200 0.170 0.000 2.290 46 E HA 0.156 4.505 4.350 -0.000 0.000 0.274 46 E C -1.705 175.019 176.600 0.206 0.000 0.889 46 E CA -0.793 55.710 56.400 0.172 0.000 0.760 46 E CB 1.579 31.345 29.700 0.110 0.000 1.206 46 E HN 0.449 nan 8.360 nan 0.000 0.419 47 W N 5.416 126.765 121.300 0.081 0.000 2.272 47 W HA 0.327 4.987 4.660 -0.000 0.000 0.318 47 W C -0.500 176.085 176.519 0.111 0.000 1.255 47 W CA -0.131 57.251 57.345 0.061 0.000 1.200 47 W CB 1.158 30.655 29.460 0.062 0.000 1.170 47 W HN 0.375 nan 8.180 nan 0.000 0.549 48 V N 4.495 123.964 119.914 -0.742 0.000 2.854 48 V HA 0.497 4.617 4.120 -0.000 0.000 0.236 48 V C 0.511 176.097 176.094 -0.847 0.000 1.157 48 V CA 0.916 62.908 62.300 -0.513 0.000 1.187 48 V CB -0.062 31.750 31.823 -0.019 0.000 0.949 48 V HN 0.698 nan 8.190 nan 0.000 0.488 49 A N -1.022 121.261 122.820 -0.896 0.000 2.604 49 A HA 0.713 5.033 4.320 -0.000 0.000 0.295 49 A C -2.177 175.406 177.584 -0.001 0.000 1.067 49 A CA -0.314 51.421 52.037 -0.504 0.000 0.683 49 A CB 1.474 20.431 19.000 -0.071 0.000 1.281 49 A HN 0.261 nan 8.150 nan 0.000 0.407 50 Y N 1.249 121.585 120.300 0.060 0.000 2.442 50 Y HA 0.783 5.333 4.550 -0.000 0.000 0.344 50 Y C -1.238 174.640 175.900 -0.038 0.000 0.976 50 Y CA -1.225 56.960 58.100 0.142 0.000 1.040 50 Y CB 1.531 40.230 38.460 0.397 0.000 1.228 50 Y HN 0.863 nan 8.280 nan 0.000 0.451 51 I N 5.594 125.727 120.570 -0.728 0.000 2.619 51 I HA 0.502 4.671 4.170 -0.000 0.000 0.292 51 I C -0.689 174.879 176.117 -0.915 0.000 1.100 51 I CA -0.507 60.397 61.300 -0.661 0.000 1.043 51 I CB 1.796 39.633 38.000 -0.271 0.000 1.239 51 I HN 0.833 nan 8.210 nan 0.000 0.420 52 S N 4.171 119.451 115.700 -0.700 0.000 2.655 52 S HA 0.351 4.821 4.470 -0.000 0.000 0.265 52 S C 0.020 174.462 174.600 -0.263 0.000 1.240 52 S CA -0.582 57.356 58.200 -0.437 0.000 0.986 52 S CB 1.043 64.134 63.200 -0.181 0.000 0.985 52 S HN 0.687 nan 8.310 nan 0.000 0.562 53 S N 0.632 116.232 115.700 -0.167 0.000 2.571 53 S HA 0.468 4.938 4.470 -0.000 0.000 0.297 53 S C 0.845 175.362 174.600 -0.138 0.000 1.234 53 S CA -0.289 57.811 58.200 -0.166 0.000 1.120 53 S CB -1.101 62.026 63.200 -0.122 0.000 0.923 53 S HN 2.074 nan 8.310 nan 0.000 0.504 54 G N 2.690 111.402 108.800 -0.147 0.000 3.273 54 G HA2 0.014 3.974 3.960 -0.000 0.000 0.325 54 G HA3 0.014 3.974 3.960 -0.000 0.000 0.325 54 G C 0.519 175.369 174.900 -0.084 0.000 0.960 54 G CA -0.577 44.473 45.100 -0.083 0.000 0.808 54 G HN 1.465 nan 8.290 nan 0.000 0.387 55 G N 1.476 110.233 108.800 -0.071 0.000 3.318 55 G HA2 0.305 4.265 3.960 -0.000 0.000 0.212 55 G HA3 0.305 4.265 3.960 -0.000 0.000 0.212 55 G C 1.648 176.519 174.900 -0.047 0.000 1.227 55 G CA 1.091 46.147 45.100 -0.074 0.000 1.438 55 G HN 1.944 nan 8.290 nan 0.000 0.525 56 S N -0.681 114.998 115.700 -0.036 0.000 2.423 56 S HA 0.038 4.508 4.470 -0.000 0.000 0.231 56 S C 1.138 175.735 174.600 -0.005 0.000 1.014 56 S CA 0.620 58.813 58.200 -0.011 0.000 0.965 56 S CB 0.127 63.326 63.200 -0.002 0.000 0.785 56 S HN 0.221 nan 8.310 nan 0.000 0.495 57 S N 0.524 116.210 115.700 -0.024 0.000 2.536 57 S HA 0.810 5.280 4.470 -0.000 0.000 0.298 57 S C -0.674 173.882 174.600 -0.073 0.000 1.083 57 S CA -0.834 57.370 58.200 0.006 0.000 0.995 57 S CB 1.668 64.916 63.200 0.080 0.000 1.058 57 S HN 0.367 nan 8.310 nan 0.000 0.488 58 I N 1.679 122.239 120.570 -0.017 0.000 2.827 58 I HA 0.448 4.617 4.170 -0.000 0.000 0.298 58 I C -1.372 174.750 176.117 0.008 0.000 1.235 58 I CA -0.685 60.560 61.300 -0.091 0.000 1.021 58 I CB 2.651 40.592 38.000 -0.097 0.000 1.259 58 I HN 0.613 nan 8.210 nan 0.000 0.427 59 N N 2.729 121.412 118.700 -0.028 0.000 2.396 59 N HA 0.636 5.376 4.740 -0.000 0.000 0.275 59 N C -1.907 173.515 175.510 -0.147 0.000 1.218 59 N CA -0.703 52.414 53.050 0.113 0.000 0.812 59 N CB 2.105 40.824 38.487 0.386 0.000 1.592 59 N HN 0.315 nan 8.380 nan 0.000 0.480 60 Y N 0.234 120.661 120.300 0.212 0.000 2.545 60 Y HA 0.722 5.272 4.550 -0.000 0.000 0.348 60 Y C -0.061 175.845 175.900 0.009 0.000 1.002 60 Y CA -1.054 57.038 58.100 -0.013 0.000 1.039 60 Y CB 1.738 40.183 38.460 -0.026 0.000 1.271 60 Y HN 0.593 nan 8.280 nan 0.000 0.467 61 A N 1.094 123.898 122.820 -0.026 0.000 2.322 61 A HA 0.210 4.530 4.320 -0.000 0.000 0.269 61 A C 0.668 178.299 177.584 0.078 0.000 1.094 61 A CA -0.334 51.764 52.037 0.101 0.000 0.807 61 A CB 0.155 19.155 19.000 0.001 0.000 1.047 61 A HN 0.911 nan 8.150 nan 0.000 0.487 62 D N 0.855 121.312 120.400 0.094 0.000 2.350 62 D HA -0.096 4.543 4.640 -0.000 0.000 0.216 62 D C 1.301 177.585 176.300 -0.026 0.000 0.968 62 D CA 1.744 55.770 54.000 0.043 0.000 0.894 62 D CB 0.168 41.003 40.800 0.058 0.000 0.909 62 D HN 0.608 nan 8.370 nan 0.000 0.520 63 T N 0.047 114.569 114.554 -0.054 0.000 3.057 63 T HA 0.000 4.350 4.350 -0.000 0.000 0.254 63 T C 1.571 176.131 174.700 -0.233 0.000 1.094 63 T CA 0.391 62.432 62.100 -0.099 0.000 1.088 63 T CB 0.271 69.110 68.868 -0.049 0.000 0.934 63 T HN 0.089 nan 8.240 nan 0.000 0.497 64 V N -1.870 117.828 119.914 -0.360 0.000 3.276 64 V HA 0.567 4.687 4.120 -0.000 0.000 0.319 64 V C 0.236 176.007 176.094 -0.538 0.000 1.427 64 V CA -0.735 61.101 62.300 -0.774 0.000 1.102 64 V CB -0.193 30.886 31.823 -1.241 0.000 1.020 64 V HN -0.080 nan 8.190 nan 0.000 0.456 65 K N 2.044 122.258 120.400 -0.310 0.000 2.379 65 K HA 0.522 4.842 4.320 -0.000 0.000 0.284 65 K C 1.288 177.733 176.600 -0.259 0.000 1.044 65 K CA 1.046 57.164 56.287 -0.282 0.000 0.974 65 K CB 0.516 32.946 32.500 -0.115 0.000 0.962 65 K HN 0.730 nan 8.250 nan 0.000 0.474 66 G N 4.387 112.985 108.800 -0.336 0.000 2.358 66 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.224 66 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.224 66 G C 1.093 175.905 174.900 -0.147 0.000 1.073 66 G CA 0.312 45.292 45.100 -0.201 0.000 0.635 66 G HN 0.593 nan 8.290 nan 0.000 0.509 67 R N -0.671 119.759 120.500 -0.118 0.000 2.156 67 R HA 0.369 4.709 4.340 -0.000 0.000 0.207 67 R C 0.445 176.904 176.300 0.265 0.000 1.040 67 R CA 0.615 56.752 56.100 0.062 0.000 1.013 67 R CB 0.112 30.489 30.300 0.129 0.000 0.931 67 R HN 0.306 nan 8.270 nan 0.000 0.465 68 F N 0.370 120.194 119.950 -0.210 0.000 2.483 68 F HA 0.430 4.957 4.527 -0.000 0.000 0.329 68 F C 0.243 175.964 175.800 -0.132 0.000 1.064 68 F CA -1.440 56.475 58.000 -0.142 0.000 0.986 68 F CB 1.723 40.678 39.000 -0.075 0.000 1.218 68 F HN -0.317 nan 8.300 nan 0.000 0.484 69 T N 3.142 117.814 114.554 0.198 0.000 2.937 69 T HA 0.481 4.831 4.350 -0.000 0.000 0.297 69 T C -0.643 174.209 174.700 0.252 0.000 0.991 69 T CA -0.396 61.854 62.100 0.251 0.000 0.990 69 T CB 1.660 70.599 68.868 0.119 0.000 0.991 69 T HN 0.536 nan 8.240 nan 0.000 0.440 70 I N 3.101 123.862 120.570 0.318 0.000 2.488 70 I HA 0.757 4.927 4.170 -0.000 0.000 0.299 70 I C -0.291 175.946 176.117 0.201 0.000 0.984 70 I CA -0.008 61.425 61.300 0.223 0.000 1.250 70 I CB 1.003 39.123 38.000 0.200 0.000 1.389 70 I HN 0.857 nan 8.210 nan 0.000 0.488 71 S N 6.172 122.019 115.700 0.245 0.000 2.636 71 S HA 0.715 5.185 4.470 -0.000 0.000 0.268 71 S C -1.095 173.674 174.600 0.282 0.000 1.159 71 S CA -1.138 57.207 58.200 0.242 0.000 0.815 71 S CB 1.970 65.342 63.200 0.287 0.000 1.130 71 S HN 0.952 nan 8.310 nan 0.000 0.471 72 R N -0.460 120.190 120.500 0.250 0.000 2.716 72 R HA 0.747 5.086 4.340 -0.000 0.000 0.271 72 R C -2.488 173.970 176.300 0.263 0.000 1.028 72 R CA -0.742 55.477 56.100 0.199 0.000 0.883 72 R CB 1.276 31.624 30.300 0.081 0.000 1.250 72 R HN 0.581 nan 8.270 nan 0.000 0.465 73 D N 0.254 120.821 120.400 0.280 0.000 2.375 73 D HA 0.283 4.923 4.640 -0.000 0.000 0.259 73 D C -0.500 175.954 176.300 0.256 0.000 1.235 73 D CA -0.581 53.574 54.000 0.259 0.000 0.924 73 D CB 1.011 42.011 40.800 0.333 0.000 1.143 73 D HN 0.696 nan 8.370 nan 0.000 0.529 74 N N 2.621 121.473 118.700 0.254 0.000 2.188 74 N HA -0.063 4.677 4.740 -0.000 0.000 0.184 74 N C -1.051 174.562 175.510 0.172 0.000 1.018 74 N CA 0.575 53.816 53.050 0.319 0.000 0.858 74 N CB -0.168 38.432 38.487 0.187 0.000 0.989 74 N HN 0.445 nan 8.380 nan 0.000 0.426 75 P HA -0.149 nan 4.420 nan 0.000 0.221 75 P C 0.417 177.728 177.300 0.018 0.000 1.145 75 P CA 1.393 64.522 63.100 0.049 0.000 0.795 75 P CB 0.154 31.882 31.700 0.047 0.000 0.775 76 K N -0.963 119.452 120.400 0.026 0.000 2.387 76 K HA 0.084 4.404 4.320 -0.000 0.000 0.198 76 K C 0.117 176.622 176.600 -0.159 0.000 1.022 76 K CA -0.277 55.994 56.287 -0.027 0.000 1.128 76 K CB -0.339 32.185 32.500 0.040 0.000 0.853 76 K HN -0.082 nan 8.250 nan 0.000 0.523 77 N N 1.429 119.997 118.700 -0.220 0.000 2.721 77 N HA -0.135 4.605 4.740 -0.000 0.000 0.249 77 N C -1.381 173.487 175.510 -1.070 0.000 1.072 77 N CA 1.121 53.757 53.050 -0.690 0.000 0.710 77 N CB -0.813 37.361 38.487 -0.521 0.000 0.993 77 N HN 0.090 nan 8.380 nan 0.000 0.547 78 T N -0.031 114.121 114.554 -0.670 0.000 2.876 78 T HA 0.646 4.996 4.350 -0.000 0.000 0.289 78 T C -0.487 173.959 174.700 -0.422 0.000 1.014 78 T CA -0.623 61.120 62.100 -0.596 0.000 0.986 78 T CB 2.236 70.810 68.868 -0.490 0.000 1.021 78 T HN 0.189 nan 8.240 nan 0.000 0.458 79 L N 2.631 123.653 121.223 -0.336 0.000 2.333 79 L HA 0.900 5.239 4.340 -0.000 0.000 0.269 79 L C -1.861 174.853 176.870 -0.261 0.000 1.010 79 L CA -0.502 54.300 54.840 -0.064 0.000 0.818 79 L CB 1.088 43.286 42.059 0.232 0.000 1.306 79 L HN 0.584 nan 8.230 nan 0.000 0.430 80 F N 3.664 123.844 119.950 0.383 0.000 2.629 80 F HA 0.706 5.233 4.527 -0.000 0.000 0.316 80 F C -1.032 174.837 175.800 0.115 0.000 1.081 80 F CA -0.764 57.373 58.000 0.228 0.000 0.954 80 F CB 1.918 40.972 39.000 0.090 0.000 1.337 80 F HN 0.316 nan 8.300 nan 0.000 0.474 81 L N 2.361 123.561 121.223 -0.038 0.000 2.504 81 L HA 0.514 4.854 4.340 -0.000 0.000 0.265 81 L C -1.094 175.576 176.870 -0.333 0.000 0.975 81 L CA -0.405 54.216 54.840 -0.365 0.000 0.864 81 L CB 1.334 42.706 42.059 -1.145 0.000 1.212 81 L HN 0.612 nan 8.230 nan 0.000 0.416 82 Q N 4.553 124.237 119.800 -0.192 0.000 2.267 82 Q HA 0.678 5.018 4.340 -0.000 0.000 0.255 82 Q C -1.336 174.453 176.000 -0.353 0.000 0.923 82 Q CA 0.342 56.001 55.803 -0.240 0.000 0.925 82 Q CB 1.307 29.964 28.738 -0.135 0.000 1.195 82 Q HN 0.720 nan 8.270 nan 0.000 0.417 83 M N 1.993 121.293 119.600 -0.499 0.000 2.528 83 M HA 0.577 5.057 4.480 -0.000 0.000 0.321 83 M C -0.589 175.523 176.300 -0.314 0.000 1.153 83 M CA -0.468 54.401 55.300 -0.719 0.000 0.951 83 M CB 2.713 34.615 32.600 -1.162 0.000 1.705 83 M HN 0.599 nan 8.290 nan 0.000 0.451 84 T N -0.213 114.274 114.554 -0.111 0.000 2.883 84 T HA 0.352 4.702 4.350 -0.000 0.000 0.296 84 T C -0.328 174.392 174.700 0.034 0.000 1.117 84 T CA -0.544 61.534 62.100 -0.036 0.000 1.006 84 T CB 1.532 70.391 68.868 -0.016 0.000 1.191 84 T HN 0.743 nan 8.240 nan 0.000 0.508 85 S N 1.043 116.750 115.700 0.012 0.000 3.491 85 S HA -0.153 4.317 4.470 -0.000 0.000 0.371 85 S C 0.412 175.045 174.600 0.055 0.000 0.980 85 S CA 0.055 58.270 58.200 0.026 0.000 1.204 85 S CB -1.706 61.510 63.200 0.026 0.000 0.915 85 S HN 0.527 nan 8.310 nan 0.000 0.482 86 L N 0.840 122.088 121.223 0.041 0.000 2.525 86 L HA 0.102 4.442 4.340 -0.000 0.000 0.278 86 L C 1.073 177.981 176.870 0.064 0.000 1.218 86 L CA 0.730 55.609 54.840 0.065 0.000 0.878 86 L CB 0.239 42.302 42.059 0.007 0.000 1.127 86 L HN 0.335 nan 8.230 nan 0.000 0.492 87 R N 1.368 121.923 120.500 0.091 0.000 2.732 87 R HA 0.310 4.650 4.340 -0.000 0.000 0.278 87 R C 1.009 177.357 176.300 0.079 0.000 0.976 87 R CA -0.694 55.447 56.100 0.070 0.000 0.963 87 R CB 1.547 31.886 30.300 0.066 0.000 1.150 87 R HN 0.541 nan 8.270 nan 0.000 0.478 88 S N 1.447 117.183 115.700 0.060 0.000 2.402 88 S HA -0.180 4.290 4.470 -0.000 0.000 0.233 88 S C 1.153 175.804 174.600 0.085 0.000 1.030 88 S CA 1.680 59.921 58.200 0.067 0.000 1.003 88 S CB -0.159 63.067 63.200 0.043 0.000 0.813 88 S HN 0.704 nan 8.310 nan 0.000 0.477 89 E N 0.915 121.164 120.200 0.081 0.000 2.494 89 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 89 E C -0.298 176.378 176.600 0.126 0.000 1.074 89 E CA 0.341 56.795 56.400 0.089 0.000 0.867 89 E CB -0.152 29.587 29.700 0.065 0.000 0.924 89 E HN 0.422 nan 8.360 nan 0.000 0.502 90 D N 1.641 122.145 120.400 0.175 0.000 2.342 90 D HA 0.033 4.673 4.640 -0.000 0.000 0.221 90 D C -0.245 176.248 176.300 0.322 0.000 1.101 90 D CA 0.148 54.319 54.000 0.285 0.000 0.837 90 D CB 0.441 41.469 40.800 0.380 0.000 0.938 90 D HN -0.008 nan 8.370 nan 0.000 0.508 91 T N 1.502 116.187 114.554 0.218 0.000 2.769 91 T HA 0.483 4.832 4.350 -0.000 0.000 0.293 91 T C 0.240 175.046 174.700 0.176 0.000 0.931 91 T CA -0.044 62.179 62.100 0.206 0.000 1.139 91 T CB 0.987 69.952 68.868 0.161 0.000 0.881 91 T HN 0.146 nan 8.240 nan 0.000 0.532 92 A N 3.557 126.502 122.820 0.210 0.000 2.511 92 A HA 0.716 5.036 4.320 -0.000 0.000 0.293 92 A C -1.798 175.803 177.584 0.029 0.000 1.098 92 A CA -0.896 51.154 52.037 0.023 0.000 0.643 92 A CB 0.753 19.602 19.000 -0.251 0.000 1.302 92 A HN 0.590 nan 8.150 nan 0.000 0.446 93 I N 0.751 121.252 120.570 -0.115 0.000 2.321 93 I HA 0.448 4.617 4.170 -0.000 0.000 0.291 93 I C -1.152 174.706 176.117 -0.431 0.000 0.998 93 I CA -0.011 61.184 61.300 -0.175 0.000 1.227 93 I CB 0.769 38.610 38.000 -0.264 0.000 1.368 93 I HN 0.450 nan 8.210 nan 0.000 0.466 94 Y N 6.020 126.203 120.300 -0.195 0.000 2.335 94 Y HA 0.498 5.048 4.550 -0.000 0.000 0.339 94 Y C -0.701 175.197 175.900 -0.003 0.000 0.987 94 Y CA -0.311 57.813 58.100 0.041 0.000 1.140 94 Y CB 0.820 39.388 38.460 0.180 0.000 1.173 94 Y HN 0.374 nan 8.280 nan 0.000 0.486 95 Y N 1.966 122.515 120.300 0.415 0.000 2.377 95 Y HA 0.480 5.030 4.550 -0.000 0.000 0.339 95 Y C 0.090 175.925 175.900 -0.108 0.000 1.011 95 Y CA -1.535 56.703 58.100 0.230 0.000 1.093 95 Y CB 1.091 39.764 38.460 0.356 0.000 1.201 95 Y HN 0.641 nan 8.280 nan 0.000 0.455 96 c N 0.663 119.070 118.600 -0.322 0.000 2.350 96 c HA 0.852 5.422 4.570 -0.000 0.000 0.348 96 c C 0.270 174.152 174.090 -0.347 0.000 1.260 96 c CA -0.606 55.295 56.329 -0.712 0.000 1.966 96 c CB 0.490 42.441 42.510 -0.933 0.000 2.380 96 c HN 0.900 nan 8.230 nan 0.000 0.535 97 T N 1.940 116.233 114.554 -0.435 0.000 2.909 97 T HA 0.496 4.846 4.350 -0.000 0.000 0.299 97 T C -0.706 173.865 174.700 -0.214 0.000 1.073 97 T CA -0.486 61.319 62.100 -0.493 0.000 0.999 97 T CB 1.189 69.364 68.868 -1.155 0.000 1.098 97 T HN 0.984 nan 8.240 nan 0.000 0.477 98 R N 2.075 122.495 120.500 -0.133 0.000 2.457 98 R HA 0.621 4.961 4.340 -0.000 0.000 0.284 98 R C 0.435 176.807 176.300 0.120 0.000 1.024 98 R CA -0.433 55.641 56.100 -0.043 0.000 1.025 98 R CB 0.599 30.729 30.300 -0.284 0.000 1.063 98 R HN 0.777 nan 8.270 nan 0.000 0.493 99 G N 0.822 109.767 108.800 0.242 0.000 2.403 99 G HA2 0.220 4.180 3.960 -0.000 0.000 0.259 99 G HA3 0.220 4.180 3.960 -0.000 0.000 0.259 99 G C 0.797 175.698 174.900 0.001 0.000 1.244 99 G CA -0.274 44.969 45.100 0.238 0.000 0.849 99 G HN 0.812 nan 8.290 nan 0.000 0.532 100 G N 0.166 108.694 108.800 -0.454 0.000 2.403 100 G HA2 0.083 4.043 3.960 -0.000 0.000 0.216 100 G HA3 0.083 4.043 3.960 -0.000 0.000 0.216 100 G C 0.807 175.597 174.900 -0.185 0.000 1.154 100 G CA 1.095 45.807 45.100 -0.645 0.000 0.784 100 G HN 1.236 nan 8.290 nan 0.000 0.538 101 T N -0.510 113.963 114.554 -0.136 0.000 3.860 101 T HA -0.101 4.249 4.350 -0.000 0.000 0.378 101 T C 0.908 175.651 174.700 0.071 0.000 0.761 101 T CA 1.061 63.145 62.100 -0.026 0.000 2.004 101 T CB -1.600 67.231 68.868 -0.061 0.000 1.778 101 T HN 0.966 nan 8.240 nan 0.000 0.801 102 G N 0.176 109.062 108.800 0.144 0.000 2.573 102 G HA2 0.473 4.433 3.960 -0.000 0.000 0.178 102 G HA3 0.473 4.433 3.960 -0.000 0.000 0.178 102 G C 0.079 175.025 174.900 0.076 0.000 1.706 102 G CA 0.183 45.381 45.100 0.163 0.000 0.760 102 G HN 0.562 nan 8.290 nan 0.000 0.778 103 T N 3.254 117.852 114.554 0.073 0.000 2.918 103 T HA 0.388 4.738 4.350 -0.000 0.000 0.302 103 T C 0.362 175.043 174.700 -0.032 0.000 1.045 103 T CA -0.434 61.658 62.100 -0.014 0.000 1.114 103 T CB 0.947 69.768 68.868 -0.077 0.000 0.965 103 T HN 0.545 nan 8.240 nan 0.000 0.540 104 R N 1.695 122.159 120.500 -0.059 0.000 2.442 104 R HA 0.176 4.516 4.340 -0.000 0.000 0.291 104 R C 0.479 176.706 176.300 -0.121 0.000 1.069 104 R CA 0.324 56.373 56.100 -0.085 0.000 1.022 104 R CB -0.409 29.857 30.300 -0.056 0.000 0.976 104 R HN 1.054 nan 8.270 nan 0.000 0.443 105 S N -0.111 115.469 115.700 -0.201 0.000 3.402 105 S HA -0.245 4.225 4.470 -0.000 0.000 0.329 105 S C 0.021 174.445 174.600 -0.294 0.000 1.194 105 S CA 1.169 59.215 58.200 -0.258 0.000 0.951 105 S CB -1.933 61.237 63.200 -0.051 0.000 0.975 105 S HN 0.713 nan 8.310 nan 0.000 0.574 106 L N 1.221 122.250 121.223 -0.323 0.000 2.289 106 L HA 0.762 5.101 4.340 -0.000 0.000 0.285 106 L C -0.681 176.004 176.870 -0.309 0.000 1.049 106 L CA -0.859 53.879 54.840 -0.171 0.000 0.804 106 L CB 0.702 42.713 42.059 -0.079 0.000 1.195 106 L HN 0.237 nan 8.230 nan 0.000 0.428 107 Y N 6.381 126.595 120.300 -0.143 0.000 2.402 107 Y HA 0.518 5.067 4.550 -0.000 0.000 0.332 107 Y C -0.815 174.754 175.900 -0.552 0.000 0.960 107 Y CA -0.304 57.620 58.100 -0.294 0.000 1.228 107 Y CB 0.730 38.973 38.460 -0.362 0.000 1.120 107 Y HN 0.605 nan 8.280 nan 0.000 0.491 108 Y N 0.182 120.088 120.300 -0.656 0.000 2.553 108 Y HA 0.779 5.329 4.550 -0.000 0.000 0.347 108 Y C -1.953 173.491 175.900 -0.761 0.000 1.019 108 Y CA -3.074 54.453 58.100 -0.955 0.000 1.032 108 Y CB 0.861 39.054 38.460 -0.444 0.000 1.284 108 Y HN 0.216 nan 8.280 nan 0.000 0.466 109 F N 2.785 122.697 119.950 -0.064 0.000 2.332 109 F HA 0.294 4.821 4.527 -0.000 0.000 0.368 109 F C 0.597 176.328 175.800 -0.114 0.000 1.110 109 F CA -1.649 56.208 58.000 -0.238 0.000 1.087 109 F CB 0.951 39.678 39.000 -0.455 0.000 1.235 109 F HN 0.696 nan 8.300 nan 0.000 0.470 110 D N 0.856 121.197 120.400 -0.099 0.000 2.346 110 D HA -0.040 4.600 4.640 -0.000 0.000 0.206 110 D C -0.318 175.691 176.300 -0.486 0.000 1.001 110 D CA 0.644 54.543 54.000 -0.168 0.000 0.871 110 D CB -0.049 40.648 40.800 -0.172 0.000 0.943 110 D HN 0.319 nan 8.370 nan 0.000 0.518 111 Y N -1.041 119.250 120.300 -0.015 0.000 2.457 111 Y HA 0.446 4.996 4.550 -0.000 0.000 0.343 111 Y C -1.125 174.794 175.900 0.032 0.000 0.994 111 Y CA -1.116 56.996 58.100 0.020 0.000 1.031 111 Y CB 1.558 39.906 38.460 -0.187 0.000 1.246 111 Y HN -0.225 nan 8.280 nan 0.000 0.449 112 W N 1.269 122.611 121.300 0.070 0.000 2.844 112 W HA 0.719 5.379 4.660 -0.000 0.000 0.340 112 W C 0.245 176.821 176.519 0.095 0.000 1.093 112 W CA -1.290 56.084 57.345 0.050 0.000 1.212 112 W CB 1.578 31.019 29.460 -0.030 0.000 1.422 112 W HN 0.691 nan 8.180 nan 0.000 0.515 113 G N 0.593 109.597 108.800 0.338 0.000 2.547 113 G HA2 0.352 4.312 3.960 -0.000 0.000 0.291 113 G HA3 0.352 4.312 3.960 -0.000 0.000 0.291 113 G C -0.048 175.071 174.900 0.365 0.000 1.211 113 G CA -0.394 44.864 45.100 0.264 0.000 0.950 113 G HN 0.471 nan 8.290 nan 0.000 0.504 114 Q N -0.710 119.246 119.800 0.261 0.000 2.424 114 Q HA 0.378 4.718 4.340 -0.000 0.000 0.204 114 Q C 1.011 177.162 176.000 0.252 0.000 0.933 114 Q CA 0.824 56.779 55.803 0.253 0.000 0.929 114 Q CB 0.568 29.398 28.738 0.152 0.000 1.037 114 Q HN 1.184 nan 8.270 nan 0.000 0.511 115 G N -0.488 108.418 108.800 0.177 0.000 2.770 115 G HA2 0.281 4.241 3.960 -0.000 0.000 0.686 115 G HA3 0.281 4.241 3.960 -0.000 0.000 0.686 115 G C -1.207 173.715 174.900 0.036 0.000 1.180 115 G CA -0.698 44.375 45.100 -0.044 0.000 0.767 115 G HN 0.397 nan 8.290 nan 0.000 0.646 116 A N 1.353 124.213 122.820 0.066 0.000 2.343 116 A HA 0.901 5.221 4.320 -0.000 0.000 0.308 116 A C 0.272 177.919 177.584 0.105 0.000 1.092 116 A CA 0.069 52.164 52.037 0.097 0.000 0.751 116 A CB 1.486 20.567 19.000 0.135 0.000 1.203 116 A HN 1.477 nan 8.150 nan 0.000 0.452 117 T N 2.700 117.297 114.554 0.071 0.000 2.780 117 T HA 0.475 4.825 4.350 -0.000 0.000 0.294 117 T C -0.514 174.240 174.700 0.090 0.000 0.949 117 T CA 0.147 62.298 62.100 0.085 0.000 1.074 117 T CB 0.505 69.400 68.868 0.044 0.000 0.910 117 T HN 0.577 nan 8.240 nan 0.000 0.501 118 L N 4.897 126.205 121.223 0.143 0.000 2.362 118 L HA 0.701 5.041 4.340 -0.000 0.000 0.275 118 L C -1.604 175.342 176.870 0.126 0.000 0.998 118 L CA -0.721 54.168 54.840 0.081 0.000 0.820 118 L CB 1.183 43.234 42.059 -0.013 0.000 1.270 118 L HN 0.439 nan 8.230 nan 0.000 0.415 119 I N 5.652 126.288 120.570 0.110 0.000 2.378 119 I HA 0.474 4.644 4.170 -0.000 0.000 0.291 119 I C -0.621 175.585 176.117 0.149 0.000 0.992 119 I CA -0.527 60.867 61.300 0.157 0.000 1.154 119 I CB 2.012 40.130 38.000 0.197 0.000 1.315 119 I HN 0.255 nan 8.210 nan 0.000 0.448 120 V N 4.905 124.908 119.914 0.148 0.000 2.326 120 V HA 0.731 4.851 4.120 -0.000 0.000 0.281 120 V C -0.141 176.023 176.094 0.116 0.000 1.015 120 V CA -0.279 62.087 62.300 0.109 0.000 0.823 120 V CB 1.033 32.910 31.823 0.090 0.000 1.009 120 V HN 0.763 nan 8.190 nan 0.000 0.436 121 S N 2.448 118.207 115.700 0.098 0.000 2.535 121 S HA 0.393 4.863 4.470 -0.000 0.000 0.272 121 S C 0.860 175.421 174.600 -0.064 0.000 1.149 121 S CA 0.101 58.314 58.200 0.022 0.000 0.888 121 S CB 2.204 65.436 63.200 0.053 0.000 1.110 121 S HN 0.736 nan 8.310 nan 0.000 0.463 122 S N 2.420 118.051 115.700 -0.115 0.000 2.461 122 S HA 0.252 4.722 4.470 -0.000 0.000 0.228 122 S C 1.137 175.620 174.600 -0.196 0.000 1.005 122 S CA 0.386 58.515 58.200 -0.119 0.000 0.942 122 S CB -0.516 62.628 63.200 -0.093 0.000 0.776 122 S HN 1.115 nan 8.310 nan 0.000 0.514 123 A N 1.677 124.269 122.820 -0.379 0.000 2.492 123 A HA 0.494 4.814 4.320 -0.000 0.000 0.236 123 A C 0.444 177.772 177.584 -0.426 0.000 1.078 123 A CA -0.011 51.701 52.037 -0.542 0.000 0.773 123 A CB 0.123 18.455 19.000 -1.114 0.000 1.023 123 A HN 0.297 nan 8.150 nan 0.000 0.504 124 S N -0.734 114.824 115.700 -0.236 0.000 2.536 124 S HA 0.552 5.021 4.470 -0.000 0.000 0.298 124 S C 0.023 174.691 174.600 0.113 0.000 1.083 124 S CA -0.424 57.755 58.200 -0.035 0.000 0.995 124 S CB 0.880 64.077 63.200 -0.005 0.000 1.058 124 S HN 0.874 nan 8.310 nan 0.000 0.488 125 T N 4.069 118.774 114.554 0.252 0.000 2.718 125 T HA 0.051 4.401 4.350 -0.000 0.000 0.265 125 T C -0.150 174.719 174.700 0.282 0.000 1.014 125 T CA 0.974 63.278 62.100 0.340 0.000 1.172 125 T CB -0.371 68.631 68.868 0.223 0.000 1.007 125 T HN 0.518 nan 8.240 nan 0.000 0.500 126 K N 1.823 122.446 120.400 0.370 0.000 2.550 126 K HA 0.507 4.827 4.320 -0.000 0.000 0.252 126 K C 0.030 176.788 176.600 0.263 0.000 0.943 126 K CA -0.715 55.726 56.287 0.257 0.000 0.806 126 K CB 1.665 34.275 32.500 0.183 0.000 1.289 126 K HN 0.704 nan 8.250 nan 0.000 0.435 127 G N 3.458 112.380 108.800 0.203 0.000 2.507 127 G HA2 0.381 4.341 3.960 -0.000 0.000 0.271 127 G HA3 0.381 4.341 3.960 -0.000 0.000 0.271 127 G C -2.420 172.485 174.900 0.008 0.000 1.189 127 G CA -1.046 44.125 45.100 0.119 0.000 0.859 127 G HN 0.424 nan 8.290 nan 0.000 0.542 128 P HA 0.204 nan 4.420 nan 0.000 0.274 128 P C -0.429 176.813 177.300 -0.097 0.000 1.246 128 P CA -0.344 62.730 63.100 -0.042 0.000 0.795 128 P CB 1.268 32.883 31.700 -0.142 0.000 1.006 129 S N 0.238 115.864 115.700 -0.124 0.000 2.429 129 S HA 0.342 4.812 4.470 -0.000 0.000 0.302 129 S C 0.059 174.317 174.600 -0.570 0.000 1.115 129 S CA -0.582 57.395 58.200 -0.372 0.000 1.095 129 S CB 0.471 63.498 63.200 -0.287 0.000 0.987 129 S HN 0.172 nan 8.310 nan 0.000 0.474 130 V N 4.577 124.127 119.914 -0.607 0.000 2.532 130 V HA 0.624 4.744 4.120 -0.000 0.000 0.295 130 V C -0.888 174.833 176.094 -0.622 0.000 1.041 130 V CA -0.421 61.617 62.300 -0.436 0.000 0.926 130 V CB 0.834 32.504 31.823 -0.256 0.000 0.992 130 V HN 0.767 nan 8.190 nan 0.000 0.457 131 F N 4.095 124.053 119.950 0.013 0.000 2.581 131 F HA 0.528 5.055 4.527 -0.000 0.000 0.311 131 F C -2.366 173.454 175.800 0.034 0.000 1.113 131 F CA -2.311 55.702 58.000 0.022 0.000 0.935 131 F CB 2.135 41.151 39.000 0.027 0.000 1.232 131 F HN 0.299 nan 8.300 nan 0.000 0.445 132 P HA 0.172 nan 4.420 nan 0.000 0.269 132 P C -1.011 176.386 177.300 0.161 0.000 1.209 132 P CA 0.028 63.231 63.100 0.172 0.000 0.776 132 P CB 1.399 33.186 31.700 0.145 0.000 0.876 133 L N 2.015 123.334 121.223 0.160 0.000 2.343 133 L HA 0.579 4.919 4.340 -0.000 0.000 0.278 133 L C 0.206 177.136 176.870 0.099 0.000 0.996 133 L CA -0.811 54.099 54.840 0.117 0.000 0.831 133 L CB 1.785 43.915 42.059 0.118 0.000 1.232 133 L HN 0.412 nan 8.230 nan 0.000 0.413 134 A N 4.964 127.825 122.820 0.069 0.000 2.330 134 A HA 0.738 5.058 4.320 -0.000 0.000 0.327 134 A C -1.558 176.046 177.584 0.033 0.000 1.155 134 A CA -1.090 50.981 52.037 0.057 0.000 0.803 134 A CB 0.890 19.927 19.000 0.061 0.000 1.208 134 A HN 0.639 nan 8.150 nan 0.000 0.477 135 P HA 0.085 nan 4.420 nan 0.000 0.221 135 P C -0.162 177.144 177.300 0.009 0.000 1.155 135 P CA 0.712 63.816 63.100 0.008 0.000 0.812 135 P CB 0.011 31.708 31.700 -0.005 0.000 0.801 136 S N -1.410 114.301 115.700 0.018 0.000 3.175 136 S HA -0.072 4.398 4.470 -0.000 0.000 0.852 136 S C -0.100 174.513 174.600 0.020 0.000 1.047 136 S CA -0.348 57.863 58.200 0.018 0.000 1.220 136 S CB -1.463 61.743 63.200 0.011 0.000 0.858 136 S HN 0.364 nan 8.310 nan 0.000 0.254 137 S N 3.173 118.886 115.700 0.023 0.000 2.568 137 S HA 0.259 4.729 4.470 -0.000 0.000 0.282 137 S C 0.591 175.202 174.600 0.018 0.000 1.338 137 S CA -0.434 57.781 58.200 0.025 0.000 1.045 137 S CB 0.229 63.443 63.200 0.024 0.000 0.873 137 S HN 0.693 nan 8.310 nan 0.000 0.516 138 K N 1.103 121.514 120.400 0.019 0.000 3.177 138 K HA -0.148 4.172 4.320 -0.000 0.000 0.266 138 K C 0.281 176.886 176.600 0.008 0.000 0.937 138 K CA 0.311 56.606 56.287 0.013 0.000 0.702 138 K CB -2.543 29.965 32.500 0.013 0.000 1.365 138 K HN 0.756 nan 8.250 nan 0.000 0.466 139 S N -0.118 115.585 115.700 0.006 0.000 2.555 139 S HA -0.167 4.303 4.470 -0.000 0.000 0.270 139 S C 1.937 176.536 174.600 -0.002 0.000 1.365 139 S CA 0.766 58.967 58.200 0.001 0.000 1.009 139 S CB 0.072 63.268 63.200 -0.007 0.000 0.818 139 S HN 0.543 nan 8.310 nan 0.000 0.504 140 T N -0.416 114.136 114.554 -0.004 0.000 2.924 140 T HA -0.244 4.106 4.350 -0.000 0.000 0.256 140 T C 1.253 175.950 174.700 -0.004 0.000 1.033 140 T CA 1.897 63.994 62.100 -0.004 0.000 1.165 140 T CB -0.402 68.463 68.868 -0.006 0.000 0.814 140 T HN 0.565 nan 8.240 nan 0.000 0.509 141 S N -0.306 115.390 115.700 -0.005 0.000 2.651 141 S HA 0.515 4.985 4.470 -0.000 0.000 0.246 141 S C 1.513 176.111 174.600 -0.002 0.000 1.039 141 S CA 0.481 58.679 58.200 -0.004 0.000 1.013 141 S CB -0.797 62.400 63.200 -0.006 0.000 0.861 141 S HN 0.946 nan 8.310 nan 0.000 0.485 142 G N 1.574 110.374 108.800 -0.001 0.000 5.431 142 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.322 142 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.322 142 G C 1.105 176.006 174.900 0.002 0.000 1.370 142 G CA 0.239 45.339 45.100 0.001 0.000 0.963 142 G HN 1.013 nan 8.290 nan 0.000 0.797 143 G N -0.107 108.693 108.800 0.001 0.000 2.777 143 G HA2 0.429 4.389 3.960 -0.000 0.000 0.211 143 G HA3 0.429 4.389 3.960 -0.000 0.000 0.211 143 G C 0.515 175.414 174.900 -0.001 0.000 1.149 143 G CA 1.932 47.032 45.100 0.001 0.000 0.785 143 G HN 1.223 nan 8.290 nan 0.000 0.536 144 T N -0.346 114.205 114.554 -0.006 0.000 2.952 144 T HA 0.626 4.976 4.350 -0.000 0.000 0.305 144 T C -0.769 173.918 174.700 -0.022 0.000 1.064 144 T CA -0.093 61.998 62.100 -0.015 0.000 1.008 144 T CB 1.516 70.375 68.868 -0.015 0.000 1.078 144 T HN 0.290 nan 8.240 nan 0.000 0.459 145 A N 2.438 125.235 122.820 -0.038 0.000 2.306 145 A HA 0.953 5.273 4.320 -0.000 0.000 0.330 145 A C -0.243 177.290 177.584 -0.086 0.000 1.146 145 A CA -0.520 51.485 52.037 -0.054 0.000 0.827 145 A CB 0.914 19.879 19.000 -0.058 0.000 1.178 145 A HN 1.215 nan 8.150 nan 0.000 0.490 146 A N 1.339 124.113 122.820 -0.077 0.000 2.374 146 A HA 0.710 5.030 4.320 -0.000 0.000 0.305 146 A C -0.669 176.860 177.584 -0.091 0.000 1.053 146 A CA -0.446 51.536 52.037 -0.092 0.000 0.726 146 A CB 0.747 19.722 19.000 -0.041 0.000 1.229 146 A HN 1.778 nan 8.150 nan 0.000 0.431 147 L N 0.139 121.279 121.223 -0.138 0.000 2.415 147 L HA 1.086 5.426 4.340 -0.000 0.000 0.256 147 L C -0.144 176.727 176.870 0.003 0.000 1.010 147 L CA -0.673 54.130 54.840 -0.061 0.000 0.826 147 L CB 1.952 43.958 42.059 -0.089 0.000 1.405 147 L HN 1.053 nan 8.230 nan 0.000 0.410 148 G N -0.374 108.545 108.800 0.199 0.000 2.663 148 G HA2 0.572 4.532 3.960 -0.000 0.000 0.299 148 G HA3 0.572 4.532 3.960 -0.000 0.000 0.299 148 G C -2.068 173.108 174.900 0.459 0.000 1.372 148 G CA -0.551 44.791 45.100 0.403 0.000 0.781 148 G HN 0.756 nan 8.290 nan 0.000 0.491 149 c N -0.138 118.702 118.600 0.399 0.000 2.369 149 c HA 0.632 5.202 4.570 -0.000 0.000 0.322 149 c C -0.237 173.950 174.090 0.162 0.000 1.258 149 c CA -0.514 55.917 56.329 0.170 0.000 1.487 149 c CB 0.465 42.942 42.510 -0.055 0.000 2.165 149 c HN 0.712 nan 8.230 nan 0.000 0.483 150 L N 5.919 127.241 121.223 0.164 0.000 2.259 150 L HA 0.577 4.917 4.340 -0.000 0.000 0.288 150 L C -0.005 176.959 176.870 0.156 0.000 1.051 150 L CA 0.278 55.227 54.840 0.181 0.000 0.824 150 L CB 0.857 43.053 42.059 0.229 0.000 1.206 150 L HN 0.580 nan 8.230 nan 0.000 0.429 151 V N 5.406 125.388 119.914 0.113 0.000 2.318 151 V HA 0.486 4.606 4.120 -0.000 0.000 0.271 151 V C -0.304 175.909 176.094 0.199 0.000 1.030 151 V CA -0.443 61.889 62.300 0.052 0.000 0.844 151 V CB 0.813 32.594 31.823 -0.069 0.000 1.015 151 V HN 0.883 nan 8.190 nan 0.000 0.460 152 K N 4.145 124.668 120.400 0.204 0.000 2.208 152 K HA 0.461 4.780 4.320 -0.000 0.000 0.247 152 K C -0.648 176.109 176.600 0.261 0.000 0.953 152 K CA -0.400 56.046 56.287 0.266 0.000 0.837 152 K CB 1.107 33.795 32.500 0.313 0.000 1.131 152 K HN 0.820 nan 8.250 nan 0.000 0.431 153 D N 1.756 122.277 120.400 0.202 0.000 2.956 153 D HA -0.209 4.431 4.640 -0.000 0.000 0.240 153 D C -1.237 175.174 176.300 0.184 0.000 1.141 153 D CA 1.325 55.402 54.000 0.130 0.000 0.820 153 D CB -1.442 39.431 40.800 0.122 0.000 0.988 153 D HN 0.505 nan 8.370 nan 0.000 0.417 154 Y N -1.628 118.714 120.300 0.069 0.000 2.698 154 Y HA 0.851 5.401 4.550 -0.000 0.000 0.332 154 Y C -0.905 175.138 175.900 0.238 0.000 1.119 154 Y CA -1.831 56.273 58.100 0.006 0.000 1.109 154 Y CB 1.452 39.758 38.460 -0.256 0.000 1.308 154 Y HN -0.016 nan 8.280 nan 0.000 0.499 155 F N 1.661 121.755 119.950 0.240 0.000 2.680 155 F HA 0.503 5.030 4.527 -0.000 0.000 0.315 155 F C -3.013 173.054 175.800 0.445 0.000 1.099 155 F CA -1.743 56.440 58.000 0.305 0.000 1.033 155 F CB 1.874 40.959 39.000 0.143 0.000 1.285 155 F HN 0.469 nan 8.300 nan 0.000 0.457 156 P HA 0.186 nan 4.420 nan 0.000 0.297 156 P C -0.862 176.414 177.300 -0.040 0.000 1.303 156 P CA -0.099 62.645 63.100 -0.593 0.000 0.753 156 P CB 0.960 32.405 31.700 -0.425 0.000 1.281 157 E N 0.015 120.046 120.200 -0.282 0.000 2.374 157 E HA 0.278 4.627 4.350 -0.000 0.000 0.260 157 E C -1.769 174.805 176.600 -0.044 0.000 1.101 157 E CA -1.103 55.203 56.400 -0.156 0.000 0.907 157 E CB 0.107 29.517 29.700 -0.483 0.000 1.014 157 E HN 0.449 nan 8.360 nan 0.000 0.427 158 P HA 0.275 nan 4.420 nan 0.000 0.289 158 P C -0.934 176.363 177.300 -0.004 0.000 1.302 158 P CA -0.618 62.483 63.100 0.001 0.000 0.923 158 P CB 1.415 33.093 31.700 -0.037 0.000 1.238 159 V N -1.531 118.289 119.914 -0.157 0.000 2.713 159 V HA 0.735 4.855 4.120 -0.000 0.000 0.307 159 V C -0.046 175.971 176.094 -0.129 0.000 1.052 159 V CA -0.433 61.721 62.300 -0.244 0.000 0.967 159 V CB 1.154 32.680 31.823 -0.494 0.000 1.019 159 V HN 0.587 nan 8.190 nan 0.000 0.459 160 T N 2.332 116.825 114.554 -0.102 0.000 2.841 160 T HA 0.645 4.994 4.350 -0.000 0.000 0.285 160 T C -0.385 174.268 174.700 -0.079 0.000 0.991 160 T CA -0.425 61.635 62.100 -0.066 0.000 0.966 160 T CB 1.569 70.409 68.868 -0.047 0.000 0.962 160 T HN 0.576 nan 8.240 nan 0.000 0.438 161 V N 2.527 122.406 119.914 -0.058 0.000 2.713 161 V HA 0.816 4.935 4.120 -0.000 0.000 0.307 161 V C 0.119 176.183 176.094 -0.050 0.000 1.052 161 V CA -0.384 61.859 62.300 -0.095 0.000 0.967 161 V CB 2.000 33.788 31.823 -0.058 0.000 1.019 161 V HN 1.031 nan 8.190 nan 0.000 0.459 162 S N 0.453 116.078 115.700 -0.126 0.000 2.705 162 S HA 0.677 5.147 4.470 -0.000 0.000 0.280 162 S C -0.944 173.597 174.600 -0.099 0.000 1.174 162 S CA -0.362 57.838 58.200 -0.001 0.000 0.823 162 S CB 1.914 65.111 63.200 -0.005 0.000 1.162 162 S HN 0.822 nan 8.310 nan 0.000 0.487 163 W N 0.886 122.205 121.300 0.032 0.000 5.084 163 W HA 0.264 4.924 4.660 -0.000 0.000 0.162 163 W C -0.313 176.245 176.519 0.065 0.000 3.346 163 W CA -0.251 57.129 57.345 0.060 0.000 1.743 163 W CB 0.049 29.556 29.460 0.078 0.000 1.473 163 W HN 0.712 nan 8.180 nan 0.000 0.885 164 N N 0.693 119.617 118.700 0.373 0.000 2.727 164 N HA 0.328 5.068 4.740 -0.000 0.000 0.252 164 N C -1.144 174.448 175.510 0.138 0.000 1.283 164 N CA -0.244 52.934 53.050 0.214 0.000 0.782 164 N CB 1.366 39.973 38.487 0.200 0.000 1.199 164 N HN -0.232 nan 8.380 nan 0.000 0.520 165 S N 1.091 116.855 115.700 0.105 0.000 2.443 165 S HA 0.567 5.037 4.470 -0.000 0.000 0.284 165 S C 0.726 175.357 174.600 0.050 0.000 1.206 165 S CA -0.043 58.197 58.200 0.067 0.000 1.074 165 S CB 1.007 64.238 63.200 0.052 0.000 0.963 165 S HN 0.861 nan 8.310 nan 0.000 0.501 166 G N 1.602 110.425 108.800 0.039 0.000 2.498 166 G HA2 0.622 4.582 3.960 -0.000 0.000 0.181 166 G HA3 0.622 4.582 3.960 -0.000 0.000 0.181 166 G C -1.293 173.617 174.900 0.018 0.000 1.169 166 G CA -0.023 45.093 45.100 0.027 0.000 0.992 166 G HN 0.934 nan 8.290 nan 0.000 0.490 167 A N -1.387 121.442 122.820 0.015 0.000 2.470 167 A HA 0.848 5.167 4.320 -0.000 0.000 0.271 167 A C 0.038 177.625 177.584 0.006 0.000 1.269 167 A CA -0.658 51.383 52.037 0.006 0.000 0.828 167 A CB 0.521 19.524 19.000 0.004 0.000 1.374 167 A HN 1.860 nan 8.150 nan 0.000 0.454 168 L N 0.648 121.870 121.223 -0.001 0.000 4.689 168 L HA -0.214 4.126 4.340 -0.000 0.000 0.584 168 L C 1.047 177.917 176.870 -0.001 0.000 0.972 168 L CA 2.246 57.084 54.840 -0.004 0.000 0.455 168 L CB -1.739 40.321 42.059 0.002 0.000 0.324 168 L HN 1.582 nan 8.230 nan 0.000 1.173 169 T N 0.558 115.099 114.554 -0.023 0.000 3.852 169 T HA -0.189 4.161 4.350 -0.000 0.000 0.361 169 T C 0.728 175.380 174.700 -0.079 0.000 0.759 169 T CA 0.949 63.018 62.100 -0.051 0.000 1.899 169 T CB -2.003 66.842 68.868 -0.038 0.000 1.822 169 T HN 0.980 nan 8.240 nan 0.000 0.778 170 S N -0.712 114.946 115.700 -0.069 0.000 3.149 170 S HA 0.504 4.974 4.470 -0.000 0.000 0.228 170 S C 0.950 175.469 174.600 -0.134 0.000 1.393 170 S CA -0.248 57.903 58.200 -0.082 0.000 1.224 170 S CB 0.422 63.602 63.200 -0.033 0.000 1.112 170 S HN 0.983 nan 8.310 nan 0.000 0.502 171 G N 1.271 109.959 108.800 -0.187 0.000 4.126 171 G HA2 0.474 4.433 3.960 -0.000 0.000 0.282 171 G HA3 0.474 4.433 3.960 -0.000 0.000 0.282 171 G C -0.191 174.493 174.900 -0.360 0.000 1.221 171 G CA -0.449 44.496 45.100 -0.258 0.000 1.527 171 G HN 0.486 nan 8.290 nan 0.000 0.612 172 V N 0.909 120.630 119.914 -0.321 0.000 2.649 172 V HA 0.295 4.414 4.120 -0.000 0.000 0.292 172 V C -0.211 175.709 176.094 -0.291 0.000 1.055 172 V CA -0.328 61.821 62.300 -0.252 0.000 1.023 172 V CB 0.816 32.592 31.823 -0.079 0.000 0.992 172 V HN 0.642 nan 8.190 nan 0.000 0.480 173 H N 1.170 120.224 119.070 -0.028 0.000 3.078 173 H HA 0.402 4.958 4.556 -0.000 0.000 0.319 173 H C -0.429 174.896 175.328 -0.005 0.000 0.995 173 H CA -0.344 55.636 56.048 -0.113 0.000 1.417 173 H CB 1.418 31.079 29.762 -0.169 0.000 1.598 173 H HN 0.640 nan 8.280 nan 0.000 0.515 174 T N 4.442 119.044 114.554 0.079 0.000 2.743 174 T HA 0.233 4.583 4.350 -0.000 0.000 0.292 174 T C -0.186 174.553 174.700 0.064 0.000 0.972 174 T CA -0.517 61.690 62.100 0.177 0.000 0.967 174 T CB 0.050 69.007 68.868 0.147 0.000 0.926 174 T HN 0.208 nan 8.240 nan 0.000 0.459 175 F N 3.912 123.932 119.950 0.117 0.000 2.389 175 F HA 0.351 4.878 4.527 -0.000 0.000 0.337 175 F C -1.554 174.298 175.800 0.086 0.000 1.112 175 F CA -2.256 55.799 58.000 0.091 0.000 1.192 175 F CB -0.043 39.007 39.000 0.082 0.000 1.185 175 F HN 0.358 nan 8.300 nan 0.000 0.552 176 P HA -0.043 nan 4.420 nan 0.000 0.263 176 P C -0.859 176.554 177.300 0.189 0.000 1.162 176 P CA 0.113 63.309 63.100 0.159 0.000 0.758 176 P CB 0.250 32.026 31.700 0.127 0.000 0.773 177 A N 3.365 126.280 122.820 0.158 0.000 2.498 177 A HA 0.316 4.636 4.320 -0.000 0.000 0.239 177 A C 0.044 177.757 177.584 0.216 0.000 1.068 177 A CA -0.124 52.031 52.037 0.197 0.000 0.766 177 A CB 0.066 19.150 19.000 0.141 0.000 1.003 177 A HN 0.465 nan 8.150 nan 0.000 0.497 178 V N 4.612 124.650 119.914 0.207 0.000 2.459 178 V HA 0.567 4.687 4.120 -0.000 0.000 0.295 178 V C -0.314 175.867 176.094 0.145 0.000 1.029 178 V CA -0.928 61.472 62.300 0.166 0.000 0.874 178 V CB 1.354 33.238 31.823 0.101 0.000 0.985 178 V HN 0.921 nan 8.190 nan 0.000 0.438 179 L N 6.040 127.319 121.223 0.094 0.000 2.418 179 L HA 0.371 4.711 4.340 -0.000 0.000 0.274 179 L C 0.441 177.252 176.870 -0.099 0.000 1.135 179 L CA 0.866 55.615 54.840 -0.152 0.000 0.870 179 L CB 0.804 42.742 42.059 -0.201 0.000 1.154 179 L HN 0.863 nan 8.230 nan 0.000 0.462 180 Q N 2.010 121.733 119.800 -0.127 0.000 2.173 180 Q HA 0.315 4.655 4.340 -0.000 0.000 0.186 180 Q C -0.412 175.532 176.000 -0.094 0.000 1.018 180 Q CA -0.381 55.378 55.803 -0.073 0.000 1.064 180 Q CB 1.500 30.206 28.738 -0.053 0.000 1.130 180 Q HN 0.700 nan 8.270 nan 0.000 0.553 181 S N 0.466 116.125 115.700 -0.068 0.000 2.560 181 S HA 0.354 4.824 4.470 -0.000 0.000 0.323 181 S C 0.775 175.316 174.600 -0.098 0.000 1.191 181 S CA 0.414 58.569 58.200 -0.075 0.000 1.231 181 S CB -0.657 62.512 63.200 -0.052 0.000 1.224 181 S HN 0.781 nan 8.310 nan 0.000 0.545 182 G N 2.506 111.224 108.800 -0.137 0.000 2.784 182 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.204 182 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.204 182 G C -0.333 174.440 174.900 -0.211 0.000 1.300 182 G CA -0.447 44.546 45.100 -0.177 0.000 0.863 182 G HN 0.523 nan 8.290 nan 0.000 0.541 183 L N 0.632 121.744 121.223 -0.186 0.000 2.341 183 L HA 0.705 5.045 4.340 -0.000 0.000 0.267 183 L C 0.123 176.800 176.870 -0.322 0.000 1.009 183 L CA -1.380 53.361 54.840 -0.165 0.000 0.819 183 L CB 0.531 42.558 42.059 -0.053 0.000 1.323 183 L HN 0.263 nan 8.230 nan 0.000 0.425 184 Y N 0.018 120.101 120.300 -0.361 0.000 2.299 184 Y HA 0.433 4.983 4.550 -0.000 0.000 0.335 184 Y C 0.607 176.253 175.900 -0.424 0.000 1.287 184 Y CA 0.014 57.814 58.100 -0.499 0.000 1.424 184 Y CB 0.956 38.930 38.460 -0.810 0.000 1.326 184 Y HN 0.525 nan 8.280 nan 0.000 0.567 185 S N 2.255 117.991 115.700 0.060 0.000 2.668 185 S HA 0.600 5.070 4.470 -0.000 0.000 0.277 185 S C -1.428 173.316 174.600 0.240 0.000 1.170 185 S CA -0.872 57.437 58.200 0.182 0.000 0.994 185 S CB 0.894 64.161 63.200 0.113 0.000 1.051 185 S HN 0.544 nan 8.310 nan 0.000 0.484 186 L N -0.283 121.119 121.223 0.298 0.000 2.257 186 L HA 1.039 5.379 4.340 -0.000 0.000 0.257 186 L C -0.389 176.600 176.870 0.199 0.000 1.033 186 L CA -0.565 54.419 54.840 0.240 0.000 0.835 186 L CB 1.334 43.547 42.059 0.256 0.000 1.398 186 L HN 0.442 nan 8.230 nan 0.000 0.429 187 S N -0.500 115.332 115.700 0.219 0.000 2.570 187 S HA 0.740 5.210 4.470 -0.000 0.000 0.286 187 S C -1.059 173.748 174.600 0.346 0.000 1.099 187 S CA -0.617 57.712 58.200 0.214 0.000 0.913 187 S CB 1.705 64.960 63.200 0.092 0.000 1.085 187 S HN 0.792 nan 8.310 nan 0.000 0.480 188 S N 1.868 117.784 115.700 0.360 0.000 2.596 188 S HA 0.673 5.143 4.470 -0.000 0.000 0.318 188 S C -0.692 174.233 174.600 0.542 0.000 1.097 188 S CA -0.601 57.888 58.200 0.481 0.000 1.080 188 S CB 0.343 63.854 63.200 0.519 0.000 0.991 188 S HN 0.715 nan 8.310 nan 0.000 0.471 189 V N 3.170 123.318 119.914 0.390 0.000 2.715 189 V HA 0.943 5.063 4.120 -0.000 0.000 0.310 189 V C -0.308 175.730 176.094 -0.093 0.000 1.054 189 V CA -0.663 61.740 62.300 0.171 0.000 0.928 189 V CB 1.475 33.412 31.823 0.191 0.000 1.007 189 V HN 0.595 nan 8.190 nan 0.000 0.437 190 V N 3.562 123.201 119.914 -0.460 0.000 2.815 190 V HA 0.834 4.954 4.120 -0.000 0.000 0.314 190 V C 0.064 175.944 176.094 -0.358 0.000 1.064 190 V CA 0.135 62.113 62.300 -0.537 0.000 0.952 190 V CB 2.667 33.878 31.823 -1.021 0.000 1.020 190 V HN 1.230 nan 8.190 nan 0.000 0.439 191 T N 4.568 118.974 114.554 -0.247 0.000 2.786 191 T HA 0.695 5.045 4.350 -0.000 0.000 0.283 191 T C -0.556 174.032 174.700 -0.187 0.000 0.992 191 T CA -0.486 61.516 62.100 -0.163 0.000 0.954 191 T CB 1.113 69.944 68.868 -0.061 0.000 0.934 191 T HN 1.163 nan 8.240 nan 0.000 0.440 192 V N 0.105 119.900 119.914 -0.199 0.000 2.876 192 V HA 0.813 4.933 4.120 -0.000 0.000 0.312 192 V C -2.900 173.150 176.094 -0.074 0.000 1.085 192 V CA -3.282 58.931 62.300 -0.145 0.000 0.945 192 V CB 2.011 33.692 31.823 -0.237 0.000 1.017 192 V HN 0.615 nan 8.190 nan 0.000 0.428 193 P HA 0.094 nan 4.420 nan 0.000 0.266 193 P C 0.769 178.074 177.300 0.008 0.000 1.193 193 P CA 0.328 63.425 63.100 -0.004 0.000 0.770 193 P CB 0.887 32.593 31.700 0.010 0.000 0.836 194 S N 1.458 117.161 115.700 0.006 0.000 2.440 194 S HA -0.129 4.341 4.470 -0.000 0.000 0.238 194 S C 1.928 176.549 174.600 0.035 0.000 1.010 194 S CA 1.555 59.764 58.200 0.015 0.000 0.972 194 S CB -0.778 62.428 63.200 0.010 0.000 0.774 194 S HN 0.560 nan 8.310 nan 0.000 0.501 195 S N 1.797 117.518 115.700 0.035 0.000 2.420 195 S HA -0.104 4.366 4.470 -0.000 0.000 0.237 195 S C 2.043 176.678 174.600 0.058 0.000 1.023 195 S CA 1.188 59.412 58.200 0.039 0.000 0.991 195 S CB -0.343 62.876 63.200 0.031 0.000 0.792 195 S HN 0.517 nan 8.310 nan 0.000 0.488 196 S N 1.398 117.155 115.700 0.094 0.000 2.362 196 S HA 0.146 4.615 4.470 -0.000 0.000 0.221 196 S C 0.682 175.382 174.600 0.167 0.000 1.032 196 S CA 0.274 58.565 58.200 0.151 0.000 0.973 196 S CB -0.470 62.896 63.200 0.275 0.000 0.849 196 S HN 0.416 nan 8.310 nan 0.000 0.465 197 L N 1.736 123.064 121.223 0.176 0.000 2.601 197 L HA 0.231 4.571 4.340 -0.000 0.000 0.277 197 L C 1.675 178.605 176.870 0.100 0.000 1.219 197 L CA 0.315 55.253 54.840 0.163 0.000 0.915 197 L CB -0.663 41.458 42.059 0.103 0.000 1.160 197 L HN 0.459 nan 8.230 nan 0.000 0.494 198 G N 1.643 110.497 108.800 0.091 0.000 2.550 198 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.233 198 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.233 198 G C 0.952 175.871 174.900 0.030 0.000 1.170 198 G CA 0.596 45.728 45.100 0.054 0.000 0.693 198 G HN 0.592 nan 8.290 nan 0.000 0.512 199 T N 1.496 116.068 114.554 0.029 0.000 2.652 199 T HA 0.104 4.454 4.350 -0.000 0.000 0.267 199 T C 1.074 175.763 174.700 -0.018 0.000 1.039 199 T CA 2.400 64.506 62.100 0.010 0.000 1.153 199 T CB -0.192 68.688 68.868 0.019 0.000 0.863 199 T HN 1.113 nan 8.240 nan 0.000 0.428 200 Q N 0.470 120.242 119.800 -0.047 0.000 2.456 200 Q HA 0.387 4.727 4.340 -0.000 0.000 0.284 200 Q C -1.691 174.166 176.000 -0.238 0.000 1.061 200 Q CA -0.662 55.064 55.803 -0.129 0.000 0.799 200 Q CB 1.170 29.816 28.738 -0.154 0.000 1.445 200 Q HN 0.024 nan 8.270 nan 0.000 0.411 201 T N 2.337 116.741 114.554 -0.249 0.000 2.837 201 T HA 0.528 4.878 4.350 -0.000 0.000 0.285 201 T C -1.038 173.460 174.700 -0.336 0.000 0.984 201 T CA -0.069 61.912 62.100 -0.199 0.000 1.049 201 T CB 0.075 68.904 68.868 -0.065 0.000 0.947 201 T HN 0.333 nan 8.240 nan 0.000 0.472 202 Y N 2.545 122.916 120.300 0.119 0.000 2.328 202 Y HA 0.601 5.151 4.550 -0.000 0.000 0.337 202 Y C 0.011 176.065 175.900 0.257 0.000 1.008 202 Y CA -0.996 57.228 58.100 0.206 0.000 1.129 202 Y CB 0.755 39.349 38.460 0.224 0.000 1.185 202 Y HN 0.444 nan 8.280 nan 0.000 0.476 203 I N 3.437 124.222 120.570 0.358 0.000 2.569 203 I HA 0.470 4.639 4.170 -0.000 0.000 0.296 203 I C -0.743 175.352 176.117 -0.036 0.000 1.028 203 I CA -0.729 60.658 61.300 0.145 0.000 1.082 203 I CB 1.446 39.477 38.000 0.052 0.000 1.264 203 I HN 0.759 nan 8.210 nan 0.000 0.429 204 c N 2.715 121.028 118.600 -0.480 0.000 2.376 204 c HA 0.705 5.275 4.570 -0.000 0.000 0.335 204 c C -0.480 173.305 174.090 -0.509 0.000 1.229 204 c CA -0.903 54.806 56.329 -1.033 0.000 1.867 204 c CB 0.050 41.578 42.510 -1.637 0.000 2.319 204 c HN 0.821 nan 8.230 nan 0.000 0.515 205 N N 1.780 120.226 118.700 -0.424 0.000 2.511 205 N HA 0.548 5.287 4.740 -0.000 0.000 0.249 205 N C -0.689 174.687 175.510 -0.222 0.000 0.971 205 N CA -0.429 52.480 53.050 -0.235 0.000 0.938 205 N CB 1.655 40.055 38.487 -0.145 0.000 1.131 205 N HN 0.644 nan 8.380 nan 0.000 0.505 206 V N 1.917 121.711 119.914 -0.200 0.000 2.716 206 V HA 0.489 4.609 4.120 -0.000 0.000 0.304 206 V C 0.121 176.138 176.094 -0.128 0.000 1.053 206 V CA -0.720 61.475 62.300 -0.175 0.000 0.984 206 V CB 1.550 33.259 31.823 -0.189 0.000 1.021 206 V HN 0.780 nan 8.190 nan 0.000 0.467 207 N N 1.879 120.511 118.700 -0.112 0.000 2.431 207 N HA 0.286 5.026 4.740 -0.000 0.000 0.275 207 N C -1.803 173.685 175.510 -0.038 0.000 1.091 207 N CA -0.445 52.563 53.050 -0.070 0.000 0.922 207 N CB 2.270 40.717 38.487 -0.066 0.000 1.666 207 N HN 0.930 nan 8.380 nan 0.000 0.484 208 H N 2.536 121.527 119.070 -0.131 0.000 3.177 208 H HA 0.377 4.933 4.556 -0.000 0.000 0.314 208 H C -0.034 175.252 175.328 -0.070 0.000 1.059 208 H CA -0.426 55.544 56.048 -0.130 0.000 1.515 208 H CB 1.041 30.695 29.762 -0.179 0.000 1.672 208 H HN 0.529 nan 8.280 nan 0.000 0.514 209 K N 3.205 123.481 120.400 -0.207 0.000 2.280 209 K HA 0.004 4.324 4.320 -0.000 0.000 0.202 209 K C -1.229 175.213 176.600 -0.263 0.000 1.047 209 K CA 0.352 56.518 56.287 -0.201 0.000 0.942 209 K CB -0.642 31.782 32.500 -0.127 0.000 0.739 209 K HN 0.502 nan 8.250 nan 0.000 0.457 210 P HA 0.040 nan 4.420 nan 0.000 0.235 210 P C -0.358 176.783 177.300 -0.265 0.000 1.670 210 P CA 0.190 63.088 63.100 -0.337 0.000 1.017 210 P CB -0.073 31.424 31.700 -0.339 0.000 1.945 211 S N 1.973 117.592 115.700 -0.136 0.000 2.676 211 S HA -0.154 4.316 4.470 -0.000 0.000 0.317 211 S C 0.385 175.060 174.600 0.124 0.000 1.267 211 S CA 0.672 58.852 58.200 -0.034 0.000 1.024 211 S CB -0.204 62.991 63.200 -0.008 0.000 0.668 211 S HN 0.746 nan 8.310 nan 0.000 0.438 212 N N -0.061 118.680 118.700 0.068 0.000 5.771 212 N HA -0.029 4.711 4.740 -0.000 0.000 0.175 212 N C -2.111 173.402 175.510 0.004 0.000 1.046 212 N CA -0.236 52.843 53.050 0.047 0.000 0.863 212 N CB 0.152 38.686 38.487 0.079 0.000 1.603 212 N HN 0.550 nan 8.380 nan 0.000 0.613 213 T N 2.400 116.941 114.554 -0.022 0.000 3.031 213 T HA 0.424 4.774 4.350 -0.000 0.000 0.305 213 T C -0.949 173.717 174.700 -0.056 0.000 0.985 213 T CA -0.505 61.570 62.100 -0.042 0.000 1.008 213 T CB 1.268 70.113 68.868 -0.039 0.000 1.005 213 T HN 0.563 nan 8.240 nan 0.000 0.444 214 K N 2.731 123.084 120.400 -0.079 0.000 2.471 214 K HA 0.715 5.034 4.320 -0.000 0.000 0.252 214 K C -1.146 175.389 176.600 -0.108 0.000 0.938 214 K CA -0.749 55.483 56.287 -0.091 0.000 0.796 214 K CB 1.261 33.694 32.500 -0.111 0.000 1.161 214 K HN 0.432 nan 8.250 nan 0.000 0.425 215 V N 1.654 121.511 119.914 -0.095 0.000 2.531 215 V HA 0.746 4.866 4.120 -0.000 0.000 0.301 215 V C -1.051 174.989 176.094 -0.091 0.000 1.034 215 V CA -0.551 61.685 62.300 -0.106 0.000 0.865 215 V CB 1.307 33.084 31.823 -0.077 0.000 0.995 215 V HN 0.979 nan 8.190 nan 0.000 0.424 216 D N 2.567 122.902 120.400 -0.108 0.000 2.713 216 D HA 0.745 5.385 4.640 -0.000 0.000 0.306 216 D C -1.019 175.260 176.300 -0.035 0.000 1.299 216 D CA -0.679 53.284 54.000 -0.061 0.000 0.823 216 D CB 2.813 43.579 40.800 -0.057 0.000 1.353 216 D HN 0.669 nan 8.370 nan 0.000 0.447 217 K N 0.000 120.415 120.400 0.025 0.000 2.780 217 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 217 K CA 0.000 56.340 56.287 0.088 0.000 0.838 217 K CB 0.000 32.608 32.500 0.180 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543