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 3c08_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGASVKV ScKASXXXXX XHWMHWVRQA PGQGLEWIGE DATA SEQUENCE FNPSNGRTNY NEKFKSKATM TVDTSTNTAY MELSSLRSED TAVYYcASRD DATA SEQUENCE YDYDGRYFDY WGQGTLVTVS SASTKGPSVF PLAPSSKSTS GGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKVE PKS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.927 176.000 -0.121 0.000 1.003 1 Q CA 0.000 55.743 55.803 -0.100 0.000 1.022 1 Q CB 0.000 28.696 28.738 -0.070 0.000 1.108 2 V N -0.241 119.551 119.914 -0.203 0.000 2.407 2 V HA 0.995 5.247 4.120 0.221 0.000 0.278 2 V C 0.078 175.999 176.094 -0.287 0.000 1.037 2 V CA 0.085 62.218 62.300 -0.279 0.000 0.900 2 V CB 1.125 32.654 31.823 -0.488 0.000 0.983 2 V HN 1.482 nan 8.190 nan 0.000 0.459 3 Q N 4.812 124.544 119.800 -0.114 0.000 2.347 3 Q HA 0.791 5.263 4.340 0.221 0.000 0.271 3 Q C -1.167 174.879 176.000 0.077 0.000 1.064 3 Q CA -0.612 55.189 55.803 -0.003 0.000 0.800 3 Q CB 1.810 30.552 28.738 0.006 0.000 1.304 3 Q HN 0.943 nan 8.270 nan 0.000 0.438 4 L N 1.694 123.015 121.223 0.162 0.000 2.275 4 L HA 0.777 5.249 4.340 0.221 0.000 0.288 4 L C -0.527 176.400 176.870 0.095 0.000 1.046 4 L CA -1.176 53.741 54.840 0.129 0.000 0.805 4 L CB 1.721 43.862 42.059 0.137 0.000 1.193 4 L HN 0.542 nan 8.230 nan 0.000 0.426 5 V N 3.413 123.362 119.914 0.059 0.000 2.540 5 V HA 0.386 4.638 4.120 0.221 0.000 0.302 5 V C -0.282 175.839 176.094 0.044 0.000 1.035 5 V CA -0.667 61.666 62.300 0.054 0.000 0.873 5 V CB 1.895 33.741 31.823 0.039 0.000 0.992 5 V HN 0.751 nan 8.190 nan 0.000 0.428 6 Q N 1.612 121.449 119.800 0.062 0.000 2.248 6 Q HA 0.589 5.061 4.340 0.221 0.000 0.263 6 Q C 0.106 176.141 176.000 0.059 0.000 1.007 6 Q CA -0.656 55.190 55.803 0.073 0.000 0.877 6 Q CB 2.154 30.956 28.738 0.106 0.000 1.315 6 Q HN 0.895 nan 8.270 nan 0.000 0.454 7 S N -0.126 115.611 115.700 0.062 0.000 2.606 7 S HA 0.396 4.998 4.470 0.221 0.000 0.257 7 S C 0.496 175.116 174.600 0.034 0.000 1.327 7 S CA -0.551 57.675 58.200 0.044 0.000 0.984 7 S CB 0.338 63.566 63.200 0.047 0.000 0.941 7 S HN 0.701 nan 8.310 nan 0.000 0.576 8 G N -0.649 108.161 108.800 0.015 0.000 2.537 8 G HA2 0.540 4.633 3.960 0.221 0.000 0.273 8 G HA3 0.540 4.633 3.960 0.221 0.000 0.273 8 G C 0.151 175.045 174.900 -0.009 0.000 1.189 8 G CA -0.620 44.480 45.100 -0.000 0.000 0.881 8 G HN 1.198 nan 8.290 nan 0.000 0.535 9 A N 0.310 123.117 122.820 -0.022 0.000 2.609 9 A HA 0.356 4.808 4.320 0.221 0.000 0.232 9 A C 0.423 177.979 177.584 -0.047 0.000 1.041 9 A CA 0.594 52.612 52.037 -0.031 0.000 0.753 9 A CB 0.043 19.013 19.000 -0.049 0.000 0.966 9 A HN 0.603 nan 8.150 nan 0.000 0.510 10 E N 0.763 120.942 120.200 -0.035 0.000 2.293 10 E HA 0.492 4.974 4.350 0.221 0.000 0.270 10 E C -1.540 175.040 176.600 -0.032 0.000 0.879 10 E CA -0.758 55.619 56.400 -0.038 0.000 0.756 10 E CB 2.207 31.884 29.700 -0.037 0.000 1.208 10 E HN 0.412 nan 8.360 nan 0.000 0.428 11 V N 2.771 122.667 119.914 -0.029 0.000 2.495 11 V HA 0.441 4.694 4.120 0.221 0.000 0.298 11 V C -1.175 174.928 176.094 0.014 0.000 1.031 11 V CA -0.439 61.859 62.300 -0.004 0.000 0.871 11 V CB 1.348 33.169 31.823 -0.003 0.000 0.988 11 V HN 0.473 nan 8.190 nan 0.000 0.432 12 K N 4.724 125.140 120.400 0.026 0.000 2.435 12 K HA 0.552 5.004 4.320 0.221 0.000 0.251 12 K C -0.866 175.759 176.600 0.041 0.000 0.954 12 K CA -0.891 55.409 56.287 0.022 0.000 0.820 12 K CB 2.386 34.886 32.500 -0.001 0.000 1.292 12 K HN 0.611 nan 8.250 nan 0.000 0.436 13 K N 1.838 122.258 120.400 0.033 0.000 2.258 13 K HA 0.211 4.663 4.320 0.221 0.000 0.264 13 K C -2.288 174.329 176.600 0.029 0.000 1.007 13 K CA -1.531 54.778 56.287 0.036 0.000 0.941 13 K CB 0.131 32.646 32.500 0.025 0.000 0.966 13 K HN 0.221 nan 8.250 nan 0.000 0.480 14 P HA -0.050 nan 4.420 nan 0.000 0.266 14 P C 0.446 177.755 177.300 0.015 0.000 1.195 14 P CA 0.639 63.755 63.100 0.028 0.000 0.768 14 P CB 0.537 32.255 31.700 0.030 0.000 0.838 15 G N 0.865 109.670 108.800 0.009 0.000 2.184 15 G HA2 -0.185 3.907 3.960 0.221 0.000 0.264 15 G HA3 -0.185 3.907 3.960 0.221 0.000 0.264 15 G C 0.483 175.379 174.900 -0.007 0.000 0.975 15 G CA 0.204 45.303 45.100 -0.001 0.000 0.642 15 G HN 0.871 nan 8.290 nan 0.000 0.536 16 A N -0.507 122.310 122.820 -0.006 0.000 2.240 16 A HA 0.873 5.325 4.320 0.221 0.000 0.292 16 A C 0.631 178.199 177.584 -0.027 0.000 1.121 16 A CA 0.755 52.783 52.037 -0.015 0.000 0.851 16 A CB 0.957 19.951 19.000 -0.010 0.000 1.167 16 A HN 0.971 nan 8.150 nan 0.000 0.503 17 S N -1.833 113.843 115.700 -0.039 0.000 2.578 17 S HA 0.623 5.225 4.470 0.221 0.000 0.301 17 S C -1.052 173.506 174.600 -0.071 0.000 1.091 17 S CA -0.423 57.741 58.200 -0.059 0.000 1.032 17 S CB 1.511 64.673 63.200 -0.063 0.000 1.064 17 S HN 1.043 nan 8.310 nan 0.000 0.508 18 V N 3.020 122.872 119.914 -0.104 0.000 2.925 18 V HA 0.668 4.920 4.120 0.221 0.000 0.311 18 V C -1.223 174.776 176.094 -0.158 0.000 1.104 18 V CA -0.701 61.525 62.300 -0.124 0.000 0.954 18 V CB 2.059 33.794 31.823 -0.146 0.000 1.022 18 V HN 0.833 nan 8.190 nan 0.000 0.427 19 K N 4.414 124.737 120.400 -0.130 0.000 2.376 19 K HA 0.755 5.208 4.320 0.221 0.000 0.257 19 K C -1.808 174.736 176.600 -0.094 0.000 0.939 19 K CA -0.530 55.680 56.287 -0.128 0.000 0.809 19 K CB 2.045 34.498 32.500 -0.078 0.000 1.121 19 K HN 0.537 nan 8.250 nan 0.000 0.425 20 V N 3.341 123.166 119.914 -0.148 0.000 2.435 20 V HA 0.343 4.596 4.120 0.221 0.000 0.290 20 V C -0.102 176.030 176.094 0.064 0.000 1.030 20 V CA -0.679 61.590 62.300 -0.052 0.000 0.881 20 V CB 1.454 33.227 31.823 -0.085 0.000 0.983 20 V HN 0.951 nan 8.190 nan 0.000 0.445 21 S N 2.947 118.723 115.700 0.126 0.000 2.681 21 S HA 0.725 5.328 4.470 0.221 0.000 0.299 21 S C -0.537 174.123 174.600 0.100 0.000 1.113 21 S CA -0.748 57.468 58.200 0.027 0.000 1.013 21 S CB 1.843 64.993 63.200 -0.083 0.000 1.076 21 S HN 0.971 nan 8.310 nan 0.000 0.534 22 c N 1.406 119.989 118.600 -0.027 0.000 2.620 22 c HA 0.818 5.520 4.570 0.221 0.000 0.356 22 c C -0.251 173.786 174.090 -0.088 0.000 1.082 22 c CA -0.001 56.315 56.329 -0.023 0.000 1.293 22 c CB -0.053 42.407 42.510 -0.084 0.000 1.836 22 c HN 1.273 nan 8.230 nan 0.000 0.453 23 K N 3.491 123.861 120.400 -0.051 0.000 2.235 23 K HA 0.848 5.300 4.320 0.221 0.000 0.266 23 K C 0.148 176.748 176.600 -0.000 0.000 0.980 23 K CA 0.234 56.497 56.287 -0.040 0.000 0.849 23 K CB 1.492 33.975 32.500 -0.028 0.000 1.098 23 K HN 1.860 nan 8.250 nan 0.000 0.445 24 A N 2.205 125.031 122.820 0.010 0.000 2.545 24 A HA 0.553 5.005 4.320 0.221 0.000 0.297 24 A C 0.947 178.540 177.584 0.014 0.000 1.340 24 A CA 0.527 52.582 52.037 0.030 0.000 1.016 24 A CB -1.179 17.848 19.000 0.045 0.000 1.122 24 A HN 1.407 nan 8.150 nan 0.000 0.537 33 W N 4.841 126.054 121.300 -0.145 0.000 2.170 33 W HA 0.283 5.074 4.660 0.219 0.000 0.342 33 W C 0.032 176.302 176.519 -0.416 0.000 1.294 33 W CA -0.017 57.157 57.345 -0.284 0.000 1.246 33 W CB 0.282 29.554 29.460 -0.314 0.000 1.156 33 W HN 0.397 nan 8.180 nan 0.000 0.572 34 M N 2.137 121.311 119.600 -0.710 0.000 2.598 34 M HA 0.357 4.969 4.480 0.221 0.000 0.317 34 M C -0.924 174.824 176.300 -0.920 0.000 1.201 34 M CA -0.772 53.986 55.300 -0.903 0.000 0.971 34 M CB 1.731 33.603 32.600 -1.213 0.000 1.657 34 M HN 0.338 nan 8.290 nan 0.000 0.470 35 H N -1.015 117.790 119.070 -0.442 0.000 2.572 35 H HA 0.405 5.093 4.556 0.220 0.000 0.359 35 H C -1.793 173.335 175.328 -0.334 0.000 1.134 35 H CA -0.316 55.616 56.048 -0.194 0.000 1.187 35 H CB 1.366 31.081 29.762 -0.079 0.000 1.597 35 H HN 0.550 nan 8.280 nan 0.000 0.524 36 W N 2.412 123.722 121.300 0.016 0.000 2.429 36 W HA 0.590 5.382 4.660 0.219 0.000 0.314 36 W C -0.895 175.555 176.519 -0.115 0.000 1.062 36 W CA -0.475 56.849 57.345 -0.035 0.000 1.211 36 W CB 1.403 30.830 29.460 -0.054 0.000 1.305 36 W HN 0.224 nan 8.180 nan 0.000 0.476 37 V N 4.090 124.135 119.914 0.218 0.000 2.876 37 V HA 0.614 4.867 4.120 0.221 0.000 0.312 37 V C -0.391 175.856 176.094 0.256 0.000 1.085 37 V CA -1.385 61.025 62.300 0.184 0.000 0.945 37 V CB 2.219 34.142 31.823 0.167 0.000 1.017 37 V HN 0.564 nan 8.190 nan 0.000 0.428 38 R N 2.618 123.189 120.500 0.118 0.000 2.750 38 R HA 0.768 5.241 4.340 0.221 0.000 0.281 38 R C -1.041 175.309 176.300 0.082 0.000 0.972 38 R CA -0.854 55.222 56.100 -0.040 0.000 0.912 38 R CB 2.177 32.162 30.300 -0.524 0.000 1.187 38 R HN 0.646 nan 8.270 nan 0.000 0.464 39 Q N 2.257 122.106 119.800 0.081 0.000 2.394 39 Q HA 0.535 5.008 4.340 0.221 0.000 0.259 39 Q C -1.507 174.504 176.000 0.018 0.000 1.021 39 Q CA -0.472 55.396 55.803 0.109 0.000 0.805 39 Q CB 1.826 30.701 28.738 0.228 0.000 1.226 39 Q HN 0.786 nan 8.270 nan 0.000 0.476 40 A N 4.550 127.385 122.820 0.024 0.000 2.330 40 A HA 0.784 5.236 4.320 0.221 0.000 0.329 40 A C -2.454 175.156 177.584 0.044 0.000 1.135 40 A CA -1.790 50.260 52.037 0.021 0.000 0.817 40 A CB 0.527 19.549 19.000 0.036 0.000 1.269 40 A HN 0.655 nan 8.150 nan 0.000 0.469 41 P HA 0.160 nan 4.420 nan 0.000 0.257 41 P C 1.078 178.408 177.300 0.051 0.000 1.189 41 P CA 1.961 65.090 63.100 0.048 0.000 0.780 41 P CB 0.239 31.971 31.700 0.054 0.000 0.772 42 G N 2.676 111.503 108.800 0.046 0.000 2.498 42 G HA2 -0.433 3.660 3.960 0.221 0.000 0.229 42 G HA3 -0.433 3.660 3.960 0.221 0.000 0.229 42 G C 1.243 176.174 174.900 0.051 0.000 1.156 42 G CA 0.665 45.792 45.100 0.045 0.000 0.680 42 G HN 0.703 nan 8.290 nan 0.000 0.512 43 Q N 0.551 120.387 119.800 0.061 0.000 2.378 43 Q HA 0.506 4.978 4.340 0.221 0.000 0.205 43 Q C 2.811 178.859 176.000 0.080 0.000 0.954 43 Q CA 1.791 57.639 55.803 0.074 0.000 0.901 43 Q CB -0.586 28.207 28.738 0.092 0.000 0.981 43 Q HN 2.830 nan 8.270 nan 0.000 0.483 44 G N -0.554 108.288 108.800 0.071 0.000 2.598 44 G HA2 -0.096 3.996 3.960 0.221 0.000 0.244 44 G HA3 -0.096 3.996 3.960 0.221 0.000 0.244 44 G C -0.339 174.618 174.900 0.095 0.000 1.302 44 G CA -0.218 44.926 45.100 0.073 0.000 0.903 44 G HN 0.778 nan 8.290 nan 0.000 0.575 45 L N 1.681 122.966 121.223 0.104 0.000 2.410 45 L HA 0.508 4.980 4.340 0.221 0.000 0.273 45 L C 0.838 177.810 176.870 0.170 0.000 1.152 45 L CA 0.516 55.442 54.840 0.144 0.000 0.855 45 L CB 0.774 42.920 42.059 0.144 0.000 1.129 45 L HN 0.658 nan 8.230 nan 0.000 0.463 46 E N 2.665 122.981 120.200 0.194 0.000 2.260 46 E HA 0.093 4.575 4.350 0.221 0.000 0.266 46 E C -1.571 175.170 176.600 0.235 0.000 0.887 46 E CA -0.685 55.855 56.400 0.235 0.000 0.777 46 E CB 1.701 31.554 29.700 0.255 0.000 1.205 46 E HN 0.501 nan 8.360 nan 0.000 0.414 47 W N 5.257 126.614 121.300 0.095 0.000 2.287 47 W HA 0.269 5.062 4.660 0.222 0.000 0.313 47 W C -0.080 176.432 176.519 -0.011 0.000 1.267 47 W CA 0.000 57.378 57.345 0.055 0.000 1.201 47 W CB 0.446 29.950 29.460 0.073 0.000 1.196 47 W HN 0.635 nan 8.180 nan 0.000 0.536 48 I N 4.276 124.398 120.570 -0.746 0.000 3.039 48 I HA 0.407 4.709 4.170 0.221 0.000 0.270 48 I C 1.314 176.856 176.117 -0.958 0.000 1.150 48 I CA 0.662 61.406 61.300 -0.927 0.000 1.448 48 I CB -0.161 37.398 38.000 -0.734 0.000 1.197 48 I HN 0.561 nan 8.210 nan 0.000 0.450 49 G N 0.916 108.904 108.800 -1.353 0.000 2.322 49 G HA2 0.341 4.433 3.960 0.221 0.000 0.295 49 G HA3 0.341 4.433 3.960 0.221 0.000 0.295 49 G C -1.887 172.781 174.900 -0.386 0.000 1.369 49 G CA -0.642 43.790 45.100 -1.113 0.000 0.821 49 G HN 0.169 nan 8.290 nan 0.000 0.536 50 E N -1.422 118.807 120.200 0.048 0.000 2.369 50 E HA 0.818 5.300 4.350 0.221 0.000 0.270 50 E C -1.389 175.374 176.600 0.272 0.000 0.909 50 E CA -1.132 55.403 56.400 0.225 0.000 0.775 50 E CB 2.735 32.671 29.700 0.393 0.000 1.270 50 E HN 1.063 nan 8.360 nan 0.000 0.445 51 F N -0.493 119.427 119.950 -0.050 0.000 2.601 51 F HA 0.499 5.158 4.527 0.219 0.000 0.309 51 F C -1.055 174.167 175.800 -0.962 0.000 1.089 51 F CA -1.349 56.382 58.000 -0.447 0.000 0.940 51 F CB 1.411 40.249 39.000 -0.269 0.000 1.273 51 F HN 0.347 nan 8.300 nan 0.000 0.450 52 N N 4.287 122.089 118.700 -1.497 0.000 2.401 52 N HA 0.311 5.184 4.740 0.221 0.000 0.255 52 N C -1.743 173.492 175.510 -0.459 0.000 1.110 52 N CA -2.621 49.573 53.050 -1.427 0.000 0.949 52 N CB 1.177 38.892 38.487 -1.285 0.000 1.110 52 N HN 0.456 nan 8.380 nan 0.000 0.490 53 P HA -0.089 nan 4.420 nan 0.000 0.226 53 P C 0.904 178.183 177.300 -0.036 0.000 1.153 53 P CA 0.837 63.919 63.100 -0.030 0.000 0.777 53 P CB 0.248 31.902 31.700 -0.076 0.000 0.794 54 S N 0.290 115.933 115.700 -0.094 0.000 2.446 54 S HA -0.047 4.556 4.470 0.221 0.000 0.225 54 S C 1.531 176.107 174.600 -0.041 0.000 1.016 54 S CA 0.996 59.167 58.200 -0.048 0.000 0.943 54 S CB -0.873 62.308 63.200 -0.032 0.000 0.786 54 S HN 0.210 nan 8.310 nan 0.000 0.508 55 N N -0.572 118.084 118.700 -0.072 0.000 2.075 55 N HA 0.231 5.104 4.740 0.221 0.000 0.226 55 N C 1.106 176.581 175.510 -0.058 0.000 1.343 55 N CA 0.656 53.676 53.050 -0.049 0.000 0.881 55 N CB -0.077 38.393 38.487 -0.028 0.000 1.100 55 N HN 0.652 nan 8.380 nan 0.000 0.495 56 G N -0.571 108.171 108.800 -0.096 0.000 2.141 56 G HA2 -0.162 3.930 3.960 0.221 0.000 0.242 56 G HA3 -0.162 3.930 3.960 0.221 0.000 0.242 56 G C 0.370 175.210 174.900 -0.100 0.000 0.982 56 G CA 0.378 45.429 45.100 -0.081 0.000 0.662 56 G HN 0.759 nan 8.290 nan 0.000 0.527 57 R N 0.087 120.493 120.500 -0.157 0.000 2.623 57 R HA 0.682 5.155 4.340 0.221 0.000 0.271 57 R C 0.862 177.077 176.300 -0.142 0.000 1.043 57 R CA 1.272 57.324 56.100 -0.081 0.000 1.083 57 R CB -0.175 30.147 30.300 0.037 0.000 0.974 57 R HN 1.737 nan 8.270 nan 0.000 0.436 58 T N -1.146 113.457 114.554 0.081 0.000 2.907 58 T HA 0.606 5.089 4.350 0.221 0.000 0.292 58 T C -0.696 174.152 174.700 0.246 0.000 1.043 58 T CA -0.940 61.206 62.100 0.077 0.000 1.003 58 T CB 1.844 70.664 68.868 -0.080 0.000 1.084 58 T HN 0.645 nan 8.240 nan 0.000 0.483 59 N N 0.849 119.668 118.700 0.199 0.000 2.558 59 N HA 0.375 5.247 4.740 0.221 0.000 0.285 59 N C -2.025 173.559 175.510 0.124 0.000 1.112 59 N CA -0.573 52.635 53.050 0.263 0.000 0.857 59 N CB 0.746 39.443 38.487 0.349 0.000 1.376 59 N HN 0.652 nan 8.380 nan 0.000 0.526 60 Y N 1.091 121.489 120.300 0.163 0.000 2.335 60 Y HA 0.322 5.003 4.550 0.219 0.000 0.323 60 Y C 1.254 177.228 175.900 0.124 0.000 1.224 60 Y CA -0.619 57.506 58.100 0.041 0.000 1.241 60 Y CB 0.749 39.248 38.460 0.065 0.000 1.235 60 Y HN 0.489 nan 8.280 nan 0.000 0.492 61 N N 1.226 120.021 118.700 0.157 0.000 2.454 61 N HA 0.055 4.928 4.740 0.221 0.000 0.260 61 N C 1.228 176.960 175.510 0.371 0.000 1.218 61 N CA 0.555 53.845 53.050 0.399 0.000 0.904 61 N CB 0.753 39.495 38.487 0.425 0.000 1.065 61 N HN 0.923 nan 8.380 nan 0.000 0.462 62 E N 3.058 123.435 120.200 0.296 0.000 2.113 62 E HA -0.351 4.131 4.350 0.221 0.000 0.210 62 E C 2.091 178.759 176.600 0.113 0.000 1.040 62 E CA 2.780 59.288 56.400 0.181 0.000 0.847 62 E CB -1.594 28.191 29.700 0.142 0.000 0.755 62 E HN 0.863 nan 8.360 nan 0.000 0.459 63 K N -0.872 119.582 120.400 0.090 0.000 2.293 63 K HA 0.005 4.458 4.320 0.221 0.000 0.204 63 K C 1.832 178.249 176.600 -0.306 0.000 1.045 63 K CA 1.823 58.024 56.287 -0.143 0.000 0.933 63 K CB -0.706 31.635 32.500 -0.266 0.000 0.736 63 K HN 0.598 nan 8.250 nan 0.000 0.463 64 F N -0.771 119.212 119.950 0.055 0.000 2.728 64 F HA 0.196 4.851 4.527 0.213 0.000 0.314 64 F C 2.703 178.474 175.800 -0.049 0.000 1.094 64 F CA 0.428 58.449 58.000 0.036 0.000 1.217 64 F CB 0.580 39.628 39.000 0.080 0.000 1.056 64 F HN 0.213 nan 8.300 nan 0.000 0.577 65 K N 0.548 120.974 120.400 0.044 0.000 2.103 65 K HA -0.146 4.306 4.320 0.221 0.000 0.207 65 K C 2.186 178.629 176.600 -0.262 0.000 1.048 65 K CA 1.994 58.144 56.287 -0.229 0.000 0.930 65 K CB -1.625 30.803 32.500 -0.119 0.000 0.716 65 K HN 0.435 nan 8.250 nan 0.000 0.444 66 S N 1.626 117.249 115.700 -0.129 0.000 2.395 66 S HA -0.094 4.508 4.470 0.221 0.000 0.225 66 S C 2.134 176.677 174.600 -0.096 0.000 1.027 66 S CA 1.868 60.002 58.200 -0.110 0.000 0.965 66 S CB -0.168 62.987 63.200 -0.075 0.000 0.812 66 S HN 0.768 nan 8.310 nan 0.000 0.482 67 K N -0.175 120.191 120.400 -0.058 0.000 2.334 67 K HA 0.574 5.026 4.320 0.221 0.000 0.195 67 K C 0.598 177.188 176.600 -0.016 0.000 1.045 67 K CA 0.517 56.788 56.287 -0.026 0.000 1.004 67 K CB 0.127 32.629 32.500 0.003 0.000 0.837 67 K HN 0.265 nan 8.250 nan 0.000 0.510 68 A N 1.381 124.203 122.820 0.004 0.000 2.324 68 A HA 0.487 4.939 4.320 0.221 0.000 0.330 68 A C -0.760 176.825 177.584 0.002 0.000 1.165 68 A CA -0.483 51.570 52.037 0.025 0.000 0.813 68 A CB 1.465 20.555 19.000 0.149 0.000 1.197 68 A HN 0.238 nan 8.150 nan 0.000 0.484 69 T N 2.213 116.776 114.554 0.014 0.000 2.928 69 T HA 0.602 5.084 4.350 0.221 0.000 0.296 69 T C -0.695 174.007 174.700 0.003 0.000 1.000 69 T CA -0.451 61.703 62.100 0.090 0.000 0.989 69 T CB 0.250 69.115 68.868 -0.006 0.000 1.005 69 T HN 0.552 nan 8.240 nan 0.000 0.442 70 M N 3.880 123.514 119.600 0.056 0.000 2.238 70 M HA 0.487 5.099 4.480 0.221 0.000 0.350 70 M C -0.390 175.819 176.300 -0.150 0.000 1.138 70 M CA -0.527 54.669 55.300 -0.175 0.000 1.040 70 M CB 2.096 34.546 32.600 -0.250 0.000 1.639 70 M HN 0.617 nan 8.290 nan 0.000 0.451 71 T N 2.006 116.452 114.554 -0.180 0.000 2.906 71 T HA 0.712 5.194 4.350 0.221 0.000 0.295 71 T C -0.791 173.829 174.700 -0.134 0.000 1.061 71 T CA -0.718 61.314 62.100 -0.114 0.000 1.000 71 T CB 2.222 71.058 68.868 -0.054 0.000 1.103 71 T HN 0.418 nan 8.240 nan 0.000 0.486 72 V N 1.671 121.528 119.914 -0.095 0.000 2.588 72 V HA 0.511 4.763 4.120 0.221 0.000 0.304 72 V C -0.821 175.304 176.094 0.051 0.000 1.042 72 V CA -0.862 61.407 62.300 -0.052 0.000 0.877 72 V CB 2.022 33.810 31.823 -0.057 0.000 0.996 72 V HN 0.878 nan 8.190 nan 0.000 0.425 73 D N 2.847 123.315 120.400 0.113 0.000 2.473 73 D HA 0.207 4.980 4.640 0.221 0.000 0.226 73 D C 1.360 177.697 176.300 0.061 0.000 1.089 73 D CA 0.103 54.167 54.000 0.107 0.000 0.883 73 D CB 1.778 42.699 40.800 0.201 0.000 1.029 73 D HN 0.751 nan 8.370 nan 0.000 0.517 74 T N -0.325 114.252 114.554 0.038 0.000 2.915 74 T HA -0.182 4.300 4.350 0.221 0.000 0.269 74 T C 1.808 176.522 174.700 0.024 0.000 1.071 74 T CA 1.400 63.516 62.100 0.027 0.000 1.132 74 T CB -0.142 68.736 68.868 0.016 0.000 0.878 74 T HN 0.252 nan 8.240 nan 0.000 0.479 75 S N 1.865 117.580 115.700 0.026 0.000 2.461 75 S HA -0.070 4.532 4.470 0.221 0.000 0.228 75 S C 2.100 176.715 174.600 0.025 0.000 1.005 75 S CA 1.038 59.252 58.200 0.022 0.000 0.942 75 S CB -1.026 62.186 63.200 0.019 0.000 0.776 75 S HN 0.778 nan 8.310 nan 0.000 0.514 76 T N -1.860 112.715 114.554 0.035 0.000 3.086 76 T HA 0.266 4.749 4.350 0.221 0.000 0.250 76 T C 0.260 174.972 174.700 0.019 0.000 1.074 76 T CA 0.042 62.161 62.100 0.032 0.000 0.988 76 T CB -0.887 68.011 68.868 0.050 0.000 0.988 76 T HN 0.367 nan 8.240 nan 0.000 0.530 77 N N 1.243 119.954 118.700 0.020 0.000 2.714 77 N HA -0.130 4.743 4.740 0.221 0.000 0.252 77 N C -1.029 174.473 175.510 -0.012 0.000 1.014 77 N CA 1.196 54.254 53.050 0.013 0.000 0.735 77 N CB -1.622 36.873 38.487 0.014 0.000 0.924 77 N HN 0.532 nan 8.380 nan 0.000 0.540 78 T N -0.462 114.068 114.554 -0.040 0.000 2.807 78 T HA 0.767 5.249 4.350 0.221 0.000 0.279 78 T C 0.178 174.716 174.700 -0.270 0.000 0.993 78 T CA -0.320 61.669 62.100 -0.185 0.000 0.970 78 T CB 1.874 70.594 68.868 -0.246 0.000 0.950 78 T HN 0.335 nan 8.240 nan 0.000 0.441 79 A N 2.979 125.619 122.820 -0.300 0.000 2.320 79 A HA 0.865 5.317 4.320 0.221 0.000 0.334 79 A C -1.496 175.885 177.584 -0.338 0.000 1.147 79 A CA -0.679 51.209 52.037 -0.249 0.000 0.820 79 A CB 0.708 19.665 19.000 -0.072 0.000 1.218 79 A HN 0.815 nan 8.150 nan 0.000 0.482 80 Y N 0.403 120.700 120.300 -0.005 0.000 2.512 80 Y HA 0.664 5.346 4.550 0.219 0.000 0.348 80 Y C -0.015 175.684 175.900 -0.335 0.000 0.990 80 Y CA -0.799 57.261 58.100 -0.067 0.000 1.033 80 Y CB 2.289 40.677 38.460 -0.121 0.000 1.259 80 Y HN 0.580 nan 8.280 nan 0.000 0.461 81 M N 3.078 122.368 119.600 -0.517 0.000 2.213 81 M HA 0.291 4.903 4.480 0.221 0.000 0.286 81 M C -1.619 174.371 176.300 -0.516 0.000 1.008 81 M CA -0.315 54.477 55.300 -0.846 0.000 0.937 81 M CB 1.910 33.324 32.600 -1.976 0.000 1.600 81 M HN 0.912 nan 8.290 nan 0.000 0.450 82 E N 5.232 125.234 120.200 -0.331 0.000 2.151 82 E HA 0.479 4.961 4.350 0.221 0.000 0.275 82 E C -1.755 174.720 176.600 -0.208 0.000 0.936 82 E CA -0.484 55.772 56.400 -0.240 0.000 0.777 82 E CB 1.667 31.268 29.700 -0.164 0.000 1.108 82 E HN 0.738 nan 8.360 nan 0.000 0.401 83 L N 3.832 124.929 121.223 -0.210 0.000 2.313 83 L HA 0.334 4.806 4.340 0.221 0.000 0.283 83 L C -0.022 176.792 176.870 -0.092 0.000 1.013 83 L CA -0.419 54.340 54.840 -0.134 0.000 0.816 83 L CB 1.671 43.633 42.059 -0.163 0.000 1.236 83 L HN 0.609 nan 8.230 nan 0.000 0.419 84 S N 0.688 116.354 115.700 -0.057 0.000 2.739 84 S HA 0.479 5.081 4.470 0.221 0.000 0.306 84 S C 0.304 174.888 174.600 -0.027 0.000 1.115 84 S CA -0.602 57.570 58.200 -0.048 0.000 0.985 84 S CB 1.739 64.908 63.200 -0.052 0.000 1.133 84 S HN 0.588 nan 8.310 nan 0.000 0.541 85 S N -0.066 115.619 115.700 -0.024 0.000 3.631 85 S HA -0.120 4.482 4.470 0.221 0.000 0.366 85 S C 0.111 174.710 174.600 -0.002 0.000 0.993 85 S CA 0.185 58.376 58.200 -0.015 0.000 1.167 85 S CB -1.962 61.226 63.200 -0.019 0.000 0.909 85 S HN 0.617 nan 8.310 nan 0.000 0.478 86 L N 0.661 121.886 121.223 0.002 0.000 2.485 86 L HA 0.404 4.877 4.340 0.221 0.000 0.275 86 L C 1.007 177.895 176.870 0.031 0.000 1.207 86 L CA 0.748 55.601 54.840 0.021 0.000 0.855 86 L CB 0.155 42.224 42.059 0.016 0.000 1.114 86 L HN 0.582 nan 8.230 nan 0.000 0.485 87 R N 1.157 121.685 120.500 0.048 0.000 2.930 87 R HA 0.488 4.960 4.340 0.221 0.000 0.257 87 R C 0.742 177.084 176.300 0.069 0.000 1.107 87 R CA 0.011 56.140 56.100 0.048 0.000 0.999 87 R CB 0.505 30.826 30.300 0.036 0.000 1.209 87 R HN 0.610 nan 8.270 nan 0.000 0.486 88 S N 0.897 116.637 115.700 0.067 0.000 2.383 88 S HA -0.170 4.433 4.470 0.221 0.000 0.229 88 S C 1.677 176.330 174.600 0.089 0.000 1.030 88 S CA 1.668 59.917 58.200 0.081 0.000 1.002 88 S CB 0.017 63.262 63.200 0.074 0.000 0.829 88 S HN 0.817 nan 8.310 nan 0.000 0.467 89 E N 1.490 121.737 120.200 0.078 0.000 2.333 89 E HA -0.184 4.298 4.350 0.221 0.000 0.198 89 E C 0.377 177.049 176.600 0.120 0.000 1.007 89 E CA 0.989 57.440 56.400 0.085 0.000 0.845 89 E CB -0.374 29.364 29.700 0.062 0.000 0.766 89 E HN 0.470 nan 8.360 nan 0.000 0.507 90 D N 1.379 121.866 120.400 0.145 0.000 2.355 90 D HA -0.009 4.764 4.640 0.221 0.000 0.218 90 D C 0.026 176.485 176.300 0.265 0.000 1.004 90 D CA 0.415 54.555 54.000 0.233 0.000 0.880 90 D CB -0.007 40.922 40.800 0.216 0.000 0.911 90 D HN 0.048 nan 8.370 nan 0.000 0.528 91 T N 1.601 116.262 114.554 0.179 0.000 2.793 91 T HA 0.373 4.856 4.350 0.221 0.000 0.289 91 T C 0.202 174.978 174.700 0.126 0.000 0.956 91 T CA 0.128 62.326 62.100 0.163 0.000 1.177 91 T CB 0.565 69.509 68.868 0.127 0.000 0.897 91 T HN 0.154 nan 8.240 nan 0.000 0.533 92 A N 3.257 126.154 122.820 0.128 0.000 2.567 92 A HA 0.576 5.028 4.320 0.221 0.000 0.291 92 A C -1.068 176.488 177.584 -0.046 0.000 1.048 92 A CA -0.839 51.171 52.037 -0.044 0.000 0.661 92 A CB 0.881 19.702 19.000 -0.298 0.000 1.288 92 A HN 0.542 nan 8.150 nan 0.000 0.424 93 V N 1.475 121.316 119.914 -0.122 0.000 2.432 93 V HA 0.375 4.627 4.120 0.221 0.000 0.271 93 V C -0.977 174.937 176.094 -0.300 0.000 1.046 93 V CA 0.051 62.255 62.300 -0.159 0.000 0.945 93 V CB 0.091 31.797 31.823 -0.196 0.000 0.992 93 V HN 0.634 nan 8.190 nan 0.000 0.471 94 Y N 4.543 124.766 120.300 -0.129 0.000 2.326 94 Y HA 0.572 5.246 4.550 0.206 0.000 0.337 94 Y C -0.215 175.681 175.900 -0.005 0.000 1.023 94 Y CA -0.455 57.668 58.100 0.038 0.000 1.143 94 Y CB 1.078 39.607 38.460 0.115 0.000 1.183 94 Y HN 0.531 nan 8.280 nan 0.000 0.485 95 Y N 1.770 122.302 120.300 0.386 0.000 2.429 95 Y HA 0.514 5.198 4.550 0.224 0.000 0.342 95 Y C 0.088 175.945 175.900 -0.072 0.000 1.004 95 Y CA -1.305 56.935 58.100 0.235 0.000 1.075 95 Y CB 1.329 39.999 38.460 0.351 0.000 1.214 95 Y HN 0.699 nan 8.280 nan 0.000 0.455 96 c N 1.010 119.445 118.600 -0.276 0.000 2.370 96 c HA 1.007 5.710 4.570 0.221 0.000 0.354 96 c C -0.015 173.759 174.090 -0.527 0.000 1.218 96 c CA -0.655 55.175 56.329 -0.832 0.000 2.154 96 c CB -0.009 41.804 42.510 -1.161 0.000 2.391 96 c HN 0.998 nan 8.230 nan 0.000 0.540 97 A N 2.185 124.602 122.820 -0.672 0.000 2.594 97 A HA 0.880 5.333 4.320 0.221 0.000 0.295 97 A C -0.645 176.524 177.584 -0.692 0.000 1.071 97 A CA -0.163 51.388 52.037 -0.809 0.000 0.685 97 A CB 1.619 19.694 19.000 -1.541 0.000 1.285 97 A HN 1.329 nan 8.150 nan 0.000 0.405 98 S N -0.482 114.694 115.700 -0.874 0.000 2.697 98 S HA 0.806 5.408 4.470 0.221 0.000 0.289 98 S C -0.896 173.174 174.600 -0.883 0.000 1.149 98 S CA -0.703 57.001 58.200 -0.826 0.000 0.850 98 S CB 1.287 63.969 63.200 -0.864 0.000 1.151 98 S HN 0.717 nan 8.310 nan 0.000 0.491 99 R N 0.424 120.443 120.500 -0.802 0.000 2.854 99 R HA 0.747 5.220 4.340 0.221 0.000 0.271 99 R C -0.622 175.293 176.300 -0.641 0.000 0.996 99 R CA -0.485 55.145 56.100 -0.784 0.000 0.961 99 R CB 1.244 30.991 30.300 -0.921 0.000 1.182 99 R HN 0.779 nan 8.270 nan 0.000 0.479 100 D N 0.467 120.505 120.400 -0.604 0.000 2.825 100 D HA 0.534 5.306 4.640 0.221 0.000 0.327 100 D C -1.506 174.481 176.300 -0.521 0.000 1.277 100 D CA -0.585 53.117 54.000 -0.497 0.000 0.950 100 D CB 1.336 41.841 40.800 -0.490 0.000 1.438 100 D HN 0.541 nan 8.370 nan 0.000 0.526 101 Y N -0.994 119.083 120.300 -0.372 0.000 2.499 101 Y HA 0.609 5.291 4.550 0.220 0.000 0.347 101 Y C -0.086 175.875 175.900 0.102 0.000 0.987 101 Y CA -1.161 56.783 58.100 -0.261 0.000 1.044 101 Y CB 1.240 39.328 38.460 -0.619 0.000 1.245 101 Y HN 0.559 nan 8.280 nan 0.000 0.461 102 D N 0.644 121.255 120.400 0.352 0.000 2.440 102 D HA 0.060 4.832 4.640 0.221 0.000 0.269 102 D C 1.349 177.746 176.300 0.163 0.000 1.249 102 D CA 0.261 54.395 54.000 0.224 0.000 1.055 102 D CB -0.521 40.353 40.800 0.122 0.000 1.104 102 D HN 0.749 nan 8.370 nan 0.000 0.561 103 Y N -0.678 119.674 120.300 0.086 0.000 2.293 103 Y HA -0.031 4.652 4.550 0.221 0.000 0.291 103 Y C 1.598 177.545 175.900 0.077 0.000 1.137 103 Y CA 1.736 59.877 58.100 0.069 0.000 1.202 103 Y CB -1.038 37.439 38.460 0.029 0.000 0.990 103 Y HN 0.612 nan 8.280 nan 0.000 0.537 104 D N -2.437 118.005 120.400 0.070 0.000 2.755 104 D HA 0.410 5.183 4.640 0.221 0.000 0.257 104 D C 1.026 177.359 176.300 0.055 0.000 1.291 104 D CA -0.053 53.979 54.000 0.054 0.000 0.836 104 D CB 0.074 40.894 40.800 0.033 0.000 1.059 104 D HN 0.769 nan 8.370 nan 0.000 0.486 105 G N 0.540 109.391 108.800 0.085 0.000 2.176 105 G HA2 -0.324 3.769 3.960 0.221 0.000 0.253 105 G HA3 -0.324 3.769 3.960 0.221 0.000 0.253 105 G C 0.356 175.259 174.900 0.005 0.000 0.979 105 G CA -0.411 44.683 45.100 -0.009 0.000 0.641 105 G HN 0.428 nan 8.290 nan 0.000 0.530 106 R N 0.059 120.615 120.500 0.093 0.000 2.401 106 R HA 0.341 4.813 4.340 0.221 0.000 0.299 106 R C 0.019 176.449 176.300 0.217 0.000 1.064 106 R CA -0.282 55.910 56.100 0.155 0.000 1.000 106 R CB 0.202 30.590 30.300 0.147 0.000 0.973 106 R HN 0.332 nan 8.270 nan 0.000 0.438 107 Y N 3.606 124.030 120.300 0.207 0.000 2.480 107 Y HA 0.017 4.699 4.550 0.220 0.000 0.338 107 Y C 0.518 176.581 175.900 0.273 0.000 1.220 107 Y CA 0.602 58.822 58.100 0.200 0.000 1.430 107 Y CB 0.394 38.919 38.460 0.108 0.000 1.311 107 Y HN 0.450 nan 8.280 nan 0.000 0.575 108 F N -0.094 119.998 119.950 0.237 0.000 2.692 108 F HA 0.662 5.321 4.527 0.220 0.000 0.320 108 F C -1.503 174.396 175.800 0.165 0.000 1.123 108 F CA -1.501 56.604 58.000 0.174 0.000 0.961 108 F CB 1.270 40.348 39.000 0.131 0.000 1.383 108 F HN 0.361 nan 8.300 nan 0.000 0.483 109 D N -0.184 120.385 120.400 0.282 0.000 2.423 109 D HA 0.562 5.334 4.640 0.221 0.000 0.235 109 D C -1.562 175.008 176.300 0.451 0.000 1.011 109 D CA -0.519 53.568 54.000 0.144 0.000 0.963 109 D CB 2.005 42.852 40.800 0.079 0.000 1.349 109 D HN 0.740 nan 8.370 nan 0.000 0.508 110 Y N -3.481 116.924 120.300 0.175 0.000 2.513 110 Y HA 0.708 5.390 4.550 0.221 0.000 0.340 110 Y C -1.868 174.153 175.900 0.201 0.000 1.055 110 Y CA -1.559 56.698 58.100 0.261 0.000 1.020 110 Y CB 1.010 39.589 38.460 0.198 0.000 1.301 110 Y HN 0.318 nan 8.280 nan 0.000 0.453 111 W N 1.666 123.006 121.300 0.066 0.000 2.781 111 W HA 0.768 5.558 4.660 0.216 0.000 0.345 111 W C 0.486 177.061 176.519 0.093 0.000 1.085 111 W CA -1.010 56.332 57.345 -0.005 0.000 1.198 111 W CB 2.024 31.432 29.460 -0.087 0.000 1.423 111 W HN 0.976 nan 8.180 nan 0.000 0.532 112 G N 1.225 110.209 108.800 0.307 0.000 2.712 112 G HA2 0.132 4.224 3.960 0.221 0.000 0.258 112 G HA3 0.132 4.224 3.960 0.221 0.000 0.258 112 G C 0.722 175.849 174.900 0.378 0.000 1.241 112 G CA -0.262 44.999 45.100 0.268 0.000 0.923 112 G HN 0.544 nan 8.290 nan 0.000 0.548 113 Q N -0.241 119.715 119.800 0.259 0.000 2.432 113 Q HA 0.229 4.702 4.340 0.221 0.000 0.205 113 Q C 0.871 177.016 176.000 0.242 0.000 0.945 113 Q CA 0.996 56.945 55.803 0.243 0.000 0.924 113 Q CB -0.342 28.479 28.738 0.139 0.000 1.016 113 Q HN 1.855 nan 8.270 nan 0.000 0.503 114 G N 0.383 109.267 108.800 0.141 0.000 2.721 114 G HA2 -0.150 3.942 3.960 0.221 0.000 0.686 114 G HA3 -0.150 3.942 3.960 0.221 0.000 0.686 114 G C -0.894 173.939 174.900 -0.112 0.000 1.236 114 G CA -0.207 44.711 45.100 -0.303 0.000 0.786 114 G HN 0.216 nan 8.290 nan 0.000 0.616 115 T N 2.320 116.823 114.554 -0.084 0.000 2.847 115 T HA 0.495 4.977 4.350 0.221 0.000 0.291 115 T C -0.048 174.683 174.700 0.051 0.000 0.998 115 T CA -0.517 61.597 62.100 0.023 0.000 0.967 115 T CB 1.569 70.490 68.868 0.089 0.000 0.954 115 T HN 0.949 nan 8.240 nan 0.000 0.441 116 L N 5.617 126.859 121.223 0.032 0.000 2.313 116 L HA 0.516 4.988 4.340 0.221 0.000 0.282 116 L C -0.707 176.214 176.870 0.085 0.000 1.092 116 L CA -0.124 54.753 54.840 0.061 0.000 0.831 116 L CB 0.395 42.474 42.059 0.033 0.000 1.159 116 L HN 0.425 nan 8.230 nan 0.000 0.442 117 V N 4.748 124.759 119.914 0.162 0.000 2.384 117 V HA 0.467 4.719 4.120 0.221 0.000 0.287 117 V C 0.184 176.348 176.094 0.117 0.000 1.020 117 V CA -0.544 61.825 62.300 0.115 0.000 0.850 117 V CB 1.637 33.519 31.823 0.098 0.000 0.987 117 V HN 0.842 nan 8.190 nan 0.000 0.436 118 T N 4.534 119.121 114.554 0.056 0.000 2.771 118 T HA 0.494 4.976 4.350 0.221 0.000 0.281 118 T C -0.228 174.515 174.700 0.072 0.000 0.982 118 T CA -0.329 61.806 62.100 0.058 0.000 0.978 118 T CB 1.541 70.398 68.868 -0.019 0.000 0.930 118 T HN 0.341 nan 8.240 nan 0.000 0.447 119 V N 3.519 123.495 119.914 0.102 0.000 2.333 119 V HA 0.693 4.945 4.120 0.221 0.000 0.274 119 V C 0.129 176.300 176.094 0.129 0.000 1.028 119 V CA -0.324 62.035 62.300 0.098 0.000 0.851 119 V CB 0.929 32.806 31.823 0.091 0.000 1.000 119 V HN 0.925 nan 8.190 nan 0.000 0.456 120 S N 2.723 118.506 115.700 0.140 0.000 2.537 120 S HA 0.389 4.991 4.470 0.221 0.000 0.271 120 S C 0.689 175.369 174.600 0.134 0.000 1.148 120 S CA 0.138 58.448 58.200 0.183 0.000 0.868 120 S CB 2.186 65.614 63.200 0.379 0.000 1.115 120 S HN 0.883 nan 8.310 nan 0.000 0.461 121 S N 2.415 118.167 115.700 0.086 0.000 2.524 121 S HA 0.446 5.048 4.470 0.221 0.000 0.216 121 S C 0.930 175.543 174.600 0.022 0.000 0.987 121 S CA 0.314 58.542 58.200 0.047 0.000 0.909 121 S CB -0.221 62.991 63.200 0.020 0.000 0.781 121 S HN 1.173 nan 8.310 nan 0.000 0.521 122 A N 2.383 125.197 122.820 -0.011 0.000 2.466 122 A HA 0.542 4.994 4.320 0.221 0.000 0.238 122 A C 0.669 178.236 177.584 -0.028 0.000 1.074 122 A CA -0.186 51.761 52.037 -0.149 0.000 0.774 122 A CB -0.038 18.641 19.000 -0.536 0.000 1.015 122 A HN 0.627 nan 8.150 nan 0.000 0.498 123 S N 0.666 116.326 115.700 -0.067 0.000 2.592 123 S HA 0.407 5.009 4.470 0.221 0.000 0.271 123 S C 0.226 174.922 174.600 0.160 0.000 1.326 123 S CA -0.476 57.748 58.200 0.040 0.000 1.024 123 S CB 0.673 63.879 63.200 0.009 0.000 0.921 123 S HN 0.682 nan 8.310 nan 0.000 0.527 124 T N 2.594 117.265 114.554 0.195 0.000 2.834 124 T HA 0.524 5.007 4.350 0.221 0.000 0.298 124 T C 0.327 175.151 174.700 0.207 0.000 0.966 124 T CA -0.225 62.028 62.100 0.255 0.000 1.141 124 T CB 0.124 69.095 68.868 0.172 0.000 0.905 124 T HN 0.858 nan 8.240 nan 0.000 0.535 125 K N 2.023 122.578 120.400 0.258 0.000 2.426 125 K HA 0.721 5.173 4.320 0.221 0.000 0.254 125 K C 0.244 176.930 176.600 0.143 0.000 0.936 125 K CA -0.573 55.809 56.287 0.159 0.000 0.801 125 K CB 1.450 34.011 32.500 0.101 0.000 1.139 125 K HN 0.871 nan 8.250 nan 0.000 0.424 126 G N 3.163 112.021 108.800 0.098 0.000 2.539 126 G HA2 0.562 4.655 3.960 0.221 0.000 0.258 126 G HA3 0.562 4.655 3.960 0.221 0.000 0.258 126 G C -2.230 172.631 174.900 -0.064 0.000 1.202 126 G CA -1.022 44.093 45.100 0.026 0.000 0.851 126 G HN 0.565 nan 8.290 nan 0.000 0.556 127 P HA 0.226 nan 4.420 nan 0.000 0.278 127 P C -0.472 176.745 177.300 -0.138 0.000 1.238 127 P CA -0.336 62.686 63.100 -0.129 0.000 0.794 127 P CB 1.353 32.893 31.700 -0.267 0.000 0.955 128 S N 1.040 116.645 115.700 -0.160 0.000 2.438 128 S HA 0.362 4.965 4.470 0.221 0.000 0.293 128 S C -0.001 174.244 174.600 -0.592 0.000 1.141 128 S CA -0.561 57.408 58.200 -0.385 0.000 1.080 128 S CB 0.502 63.489 63.200 -0.356 0.000 0.978 128 S HN 0.200 nan 8.310 nan 0.000 0.479 129 V N 4.998 124.519 119.914 -0.655 0.000 2.409 129 V HA 0.535 4.787 4.120 0.221 0.000 0.291 129 V C -0.803 174.993 176.094 -0.497 0.000 1.020 129 V CA -0.544 61.477 62.300 -0.464 0.000 0.848 129 V CB 0.468 32.145 31.823 -0.243 0.000 0.990 129 V HN 0.800 nan 8.190 nan 0.000 0.430 130 F N 5.575 125.543 119.950 0.031 0.000 2.561 130 F HA 0.646 5.305 4.527 0.220 0.000 0.321 130 F C -2.262 173.571 175.800 0.056 0.000 1.065 130 F CA -2.704 55.319 58.000 0.039 0.000 0.934 130 F CB 2.676 41.699 39.000 0.040 0.000 1.215 130 F HN 0.284 nan 8.300 nan 0.000 0.471 131 P HA 0.232 nan 4.420 nan 0.000 0.286 131 P C -0.990 176.414 177.300 0.173 0.000 1.269 131 P CA -0.248 62.969 63.100 0.195 0.000 0.787 131 P CB 1.144 32.943 31.700 0.163 0.000 0.920 132 L N 2.718 124.043 121.223 0.170 0.000 2.356 132 L HA 0.375 4.847 4.340 0.221 0.000 0.282 132 L C 1.047 177.975 176.870 0.097 0.000 1.132 132 L CA -0.659 54.254 54.840 0.122 0.000 0.923 132 L CB -0.041 42.090 42.059 0.119 0.000 1.278 132 L HN 0.358 nan 8.230 nan 0.000 0.436 133 A N 6.230 129.095 122.820 0.076 0.000 2.454 133 A HA 0.463 4.915 4.320 0.221 0.000 0.260 133 A C -2.043 175.563 177.584 0.036 0.000 1.106 133 A CA -1.146 50.929 52.037 0.063 0.000 0.780 133 A CB -0.348 18.686 19.000 0.056 0.000 1.044 133 A HN 0.408 nan 8.150 nan 0.000 0.498 134 P HA 0.165 nan 4.420 nan 0.000 0.267 134 P C -0.126 177.180 177.300 0.009 0.000 1.205 134 P CA 0.327 63.427 63.100 0.000 0.000 0.765 134 P CB 0.975 32.663 31.700 -0.019 0.000 0.828 135 S N 0.303 116.005 115.700 0.003 0.000 2.705 135 S HA 0.318 4.920 4.470 0.221 0.000 0.280 135 S C 1.299 175.900 174.600 0.001 0.000 1.174 135 S CA 0.109 58.312 58.200 0.006 0.000 0.823 135 S CB 0.763 63.968 63.200 0.008 0.000 1.162 135 S HN 0.370 nan 8.310 nan 0.000 0.487 136 S N 0.617 116.319 115.700 0.003 0.000 2.420 136 S HA -0.159 4.443 4.470 0.221 0.000 0.237 136 S C 1.155 175.754 174.600 -0.001 0.000 1.023 136 S CA 1.355 59.555 58.200 0.001 0.000 0.991 136 S CB -0.769 62.432 63.200 0.002 0.000 0.792 136 S HN 0.710 nan 8.310 nan 0.000 0.488 137 K N 1.117 121.516 120.400 -0.001 0.000 2.444 137 K HA 0.142 4.594 4.320 0.221 0.000 0.193 137 K C 1.062 177.660 176.600 -0.004 0.000 1.024 137 K CA 0.673 56.959 56.287 -0.002 0.000 1.077 137 K CB 0.164 32.663 32.500 -0.002 0.000 0.833 137 K HN 0.605 nan 8.250 nan 0.000 0.517 138 S N -0.861 114.836 115.700 -0.005 0.000 2.855 138 S HA 0.076 4.678 4.470 0.221 0.000 0.249 138 S C -0.069 174.522 174.600 -0.014 0.000 1.033 138 S CA -0.688 57.507 58.200 -0.009 0.000 1.038 138 S CB 0.721 63.915 63.200 -0.009 0.000 0.960 138 S HN -0.043 nan 8.310 nan 0.000 0.548 139 T N 1.573 116.120 114.554 -0.011 0.000 2.823 139 T HA 0.669 5.152 4.350 0.221 0.000 0.279 139 T C -1.130 173.565 174.700 -0.009 0.000 0.998 139 T CA -0.263 61.830 62.100 -0.012 0.000 0.994 139 T CB 1.525 70.388 68.868 -0.010 0.000 0.960 139 T HN 0.300 nan 8.240 nan 0.000 0.448 140 S N 3.318 119.013 115.700 -0.009 0.000 2.736 140 S HA 0.609 5.212 4.470 0.221 0.000 0.285 140 S C 0.304 174.901 174.600 -0.006 0.000 1.163 140 S CA -0.410 57.787 58.200 -0.006 0.000 1.025 140 S CB 0.741 63.939 63.200 -0.004 0.000 1.030 140 S HN 1.107 nan 8.310 nan 0.000 0.486 141 G N 2.317 111.115 108.800 -0.004 0.000 2.225 141 G HA2 0.414 4.506 3.960 0.221 0.000 0.245 141 G HA3 0.414 4.506 3.960 0.221 0.000 0.245 141 G C 1.267 176.164 174.900 -0.005 0.000 1.249 141 G CA 0.470 45.568 45.100 -0.004 0.000 0.919 141 G HN 1.967 nan 8.290 nan 0.000 0.486 142 G N 1.837 110.634 108.800 -0.005 0.000 2.383 142 G HA2 -0.254 3.839 3.960 0.221 0.000 0.229 142 G HA3 -0.254 3.839 3.960 0.221 0.000 0.229 142 G C 0.585 175.478 174.900 -0.011 0.000 1.089 142 G CA 0.609 45.706 45.100 -0.006 0.000 0.640 142 G HN 1.209 nan 8.290 nan 0.000 0.510 143 T N 1.570 116.115 114.554 -0.016 0.000 2.794 143 T HA 0.742 5.224 4.350 0.221 0.000 0.280 143 T C 0.140 174.820 174.700 -0.033 0.000 0.987 143 T CA 0.523 62.607 62.100 -0.027 0.000 0.993 143 T CB 1.765 70.618 68.868 -0.026 0.000 0.939 143 T HN 1.366 nan 8.240 nan 0.000 0.449 144 A N 2.314 125.103 122.820 -0.052 0.000 2.324 144 A HA 0.884 5.336 4.320 0.221 0.000 0.330 144 A C -0.054 177.472 177.584 -0.095 0.000 1.165 144 A CA -0.859 51.142 52.037 -0.060 0.000 0.813 144 A CB 0.858 19.824 19.000 -0.057 0.000 1.197 144 A HN 1.007 nan 8.150 nan 0.000 0.484 145 A N 1.242 124.017 122.820 -0.075 0.000 2.312 145 A HA 0.790 5.243 4.320 0.221 0.000 0.326 145 A C -0.466 177.058 177.584 -0.099 0.000 1.172 145 A CA -0.375 51.609 52.037 -0.089 0.000 0.821 145 A CB 0.374 19.356 19.000 -0.030 0.000 1.166 145 A HN 1.994 nan 8.150 nan 0.000 0.493 146 L N -0.592 120.541 121.223 -0.150 0.000 2.479 146 L HA 1.067 5.539 4.340 0.221 0.000 0.255 146 L C -0.040 176.788 176.870 -0.070 0.000 1.026 146 L CA 0.123 54.899 54.840 -0.105 0.000 0.842 146 L CB 1.579 43.533 42.059 -0.175 0.000 1.444 146 L HN 1.328 nan 8.230 nan 0.000 0.409 147 G N -1.011 107.860 108.800 0.118 0.000 2.450 147 G HA2 0.536 4.628 3.960 0.221 0.000 0.273 147 G HA3 0.536 4.628 3.960 0.221 0.000 0.273 147 G C -1.883 173.285 174.900 0.447 0.000 1.221 147 G CA -0.069 45.254 45.100 0.372 0.000 0.900 147 G HN 0.832 nan 8.290 nan 0.000 0.483 148 c N -0.566 118.279 118.600 0.407 0.000 2.686 148 c HA 0.725 5.428 4.570 0.221 0.000 0.318 148 c C -0.755 173.448 174.090 0.188 0.000 1.160 148 c CA -0.529 55.938 56.329 0.230 0.000 1.396 148 c CB 0.842 43.398 42.510 0.078 0.000 1.924 148 c HN 0.800 nan 8.230 nan 0.000 0.471 149 L N 4.067 125.394 121.223 0.174 0.000 2.287 149 L HA 0.748 5.220 4.340 0.221 0.000 0.287 149 L C -0.629 176.314 176.870 0.121 0.000 1.022 149 L CA 0.151 55.096 54.840 0.175 0.000 0.814 149 L CB 1.141 43.334 42.059 0.223 0.000 1.217 149 L HN 0.521 nan 8.230 nan 0.000 0.420 150 V N 5.816 125.797 119.914 0.112 0.000 2.370 150 V HA 0.536 4.788 4.120 0.221 0.000 0.279 150 V C 0.061 176.276 176.094 0.202 0.000 1.029 150 V CA -0.636 61.705 62.300 0.070 0.000 0.870 150 V CB 1.172 32.999 31.823 0.006 0.000 0.984 150 V HN 0.741 nan 8.190 nan 0.000 0.451 151 K N 2.255 122.745 120.400 0.151 0.000 2.443 151 K HA 0.469 4.922 4.320 0.221 0.000 0.251 151 K C -0.719 175.980 176.600 0.165 0.000 0.972 151 K CA -0.876 55.523 56.287 0.187 0.000 0.833 151 K CB 1.799 34.422 32.500 0.206 0.000 1.317 151 K HN 0.685 nan 8.250 nan 0.000 0.441 152 D N 0.724 121.183 120.400 0.097 0.000 2.800 152 D HA -0.201 4.572 4.640 0.221 0.000 0.232 152 D C -0.681 175.649 176.300 0.051 0.000 1.137 152 D CA 1.168 55.193 54.000 0.041 0.000 0.718 152 D CB -1.755 39.078 40.800 0.056 0.000 1.084 152 D HN 0.478 nan 8.370 nan 0.000 0.432 153 Y N -1.209 119.077 120.300 -0.024 0.000 2.534 153 Y HA 0.767 5.451 4.550 0.224 0.000 0.329 153 Y C -0.723 175.185 175.900 0.014 0.000 1.154 153 Y CA -1.682 56.357 58.100 -0.103 0.000 1.192 153 Y CB 1.421 39.684 38.460 -0.329 0.000 1.275 153 Y HN -0.079 nan 8.280 nan 0.000 0.491 154 F N 3.146 123.100 119.950 0.008 0.000 2.669 154 F HA 0.564 5.157 4.527 0.111 0.000 0.315 154 F C -3.065 172.893 175.800 0.265 0.000 1.109 154 F CA -1.918 56.050 58.000 -0.054 0.000 1.028 154 F CB 2.148 40.982 39.000 -0.277 0.000 1.287 154 F HN 0.470 nan 8.300 nan 0.000 0.452 155 P HA 0.249 nan 4.420 nan 0.000 0.310 155 P C -0.893 176.559 177.300 0.253 0.000 1.309 155 P CA -0.259 62.412 63.100 -0.715 0.000 0.769 155 P CB 1.087 32.233 31.700 -0.923 0.000 1.327 156 E N 0.223 120.626 120.200 0.338 0.000 2.422 156 E HA 0.143 4.625 4.350 0.221 0.000 0.260 156 E C -1.859 174.831 176.600 0.151 0.000 1.108 156 E CA -0.754 55.862 56.400 0.360 0.000 0.943 156 E CB -0.367 29.459 29.700 0.210 0.000 0.961 156 E HN 0.378 nan 8.360 nan 0.000 0.443 157 P HA 0.252 nan 4.420 nan 0.000 0.289 157 P C -0.782 176.596 177.300 0.130 0.000 1.293 157 P CA -0.624 62.562 63.100 0.144 0.000 0.897 157 P CB 1.209 32.949 31.700 0.066 0.000 1.166 158 V N 1.927 121.847 119.914 0.010 0.000 2.427 158 V HA 0.417 4.669 4.120 0.221 0.000 0.286 158 V C 0.447 176.499 176.094 -0.069 0.000 1.034 158 V CA -0.115 62.101 62.300 -0.139 0.000 0.893 158 V CB 1.445 32.927 31.823 -0.569 0.000 0.982 158 V HN 0.784 nan 8.190 nan 0.000 0.452 159 T N 2.783 117.304 114.554 -0.056 0.000 2.794 159 T HA 0.738 5.220 4.350 0.221 0.000 0.280 159 T C -0.737 173.921 174.700 -0.070 0.000 0.987 159 T CA -0.677 61.401 62.100 -0.038 0.000 0.993 159 T CB 1.498 70.356 68.868 -0.017 0.000 0.939 159 T HN 0.276 nan 8.240 nan 0.000 0.449 160 V N 3.693 123.572 119.914 -0.057 0.000 2.417 160 V HA 0.695 4.947 4.120 0.221 0.000 0.291 160 V C 0.329 176.366 176.094 -0.095 0.000 1.024 160 V CA -0.764 61.464 62.300 -0.120 0.000 0.861 160 V CB 1.193 32.952 31.823 -0.108 0.000 0.985 160 V HN 1.213 nan 8.190 nan 0.000 0.436 161 S N 2.935 118.533 115.700 -0.170 0.000 2.600 161 S HA 0.793 5.395 4.470 0.221 0.000 0.300 161 S C -1.459 172.997 174.600 -0.239 0.000 1.087 161 S CA -0.823 57.326 58.200 -0.086 0.000 0.965 161 S CB 1.641 64.831 63.200 -0.017 0.000 1.089 161 S HN 0.526 nan 8.310 nan 0.000 0.496 162 W N 1.504 122.824 121.300 0.034 0.000 2.573 162 W HA 0.516 5.309 4.660 0.221 0.000 0.326 162 W C 0.614 177.165 176.519 0.052 0.000 1.049 162 W CA 0.245 57.625 57.345 0.060 0.000 1.220 162 W CB 0.803 30.313 29.460 0.084 0.000 1.373 162 W HN 0.971 nan 8.180 nan 0.000 0.507 163 N N 0.298 119.170 118.700 0.287 0.000 1.518 163 N HA -0.310 4.562 4.740 0.221 0.000 0.146 163 N C 1.003 176.560 175.510 0.078 0.000 0.621 163 N CA 2.217 55.363 53.050 0.160 0.000 1.108 163 N CB -1.634 36.943 38.487 0.150 0.000 1.310 163 N HN 0.360 nan 8.380 nan 0.000 0.457 164 S N 0.854 116.593 115.700 0.066 0.000 2.603 164 S HA 0.390 4.993 4.470 0.221 0.000 0.220 164 S C 1.398 176.022 174.600 0.040 0.000 0.967 164 S CA 0.965 59.187 58.200 0.038 0.000 0.920 164 S CB 0.153 63.369 63.200 0.026 0.000 0.773 164 S HN 1.116 nan 8.310 nan 0.000 0.529 165 G N 0.897 109.736 108.800 0.066 0.000 2.176 165 G HA2 -0.242 3.851 3.960 0.221 0.000 0.253 165 G HA3 -0.242 3.851 3.960 0.221 0.000 0.253 165 G C 0.563 175.503 174.900 0.066 0.000 0.979 165 G CA 0.112 45.249 45.100 0.062 0.000 0.641 165 G HN 0.758 nan 8.290 nan 0.000 0.530 166 A N -0.706 122.154 122.820 0.067 0.000 2.430 166 A HA 0.693 5.145 4.320 0.221 0.000 0.243 166 A C 0.773 178.395 177.584 0.064 0.000 1.254 166 A CA 0.655 52.724 52.037 0.053 0.000 0.914 166 A CB 0.251 19.271 19.000 0.034 0.000 0.998 166 A HN 1.275 nan 8.150 nan 0.000 0.515 167 L N 1.932 123.219 121.223 0.105 0.000 2.282 167 L HA 0.451 4.923 4.340 0.221 0.000 0.287 167 L C 0.915 177.848 176.870 0.106 0.000 1.075 167 L CA 1.144 56.050 54.840 0.110 0.000 0.839 167 L CB 0.116 42.278 42.059 0.171 0.000 1.219 167 L HN 0.282 nan 8.230 nan 0.000 0.434 168 T N -1.092 113.488 114.554 0.043 0.000 2.989 168 T HA 0.214 4.697 4.350 0.221 0.000 0.250 168 T C 0.790 175.463 174.700 -0.046 0.000 0.981 168 T CA 0.130 62.243 62.100 0.020 0.000 0.980 168 T CB -0.197 68.684 68.868 0.022 0.000 1.133 168 T HN 0.422 nan 8.240 nan 0.000 0.489 169 S N 1.343 117.012 115.700 -0.052 0.000 2.533 169 S HA 0.472 5.074 4.470 0.221 0.000 0.282 169 S C 1.513 176.033 174.600 -0.133 0.000 1.304 169 S CA 0.512 58.661 58.200 -0.085 0.000 1.063 169 S CB 0.256 63.422 63.200 -0.057 0.000 0.881 169 S HN 1.154 nan 8.310 nan 0.000 0.493 170 G N 1.901 110.584 108.800 -0.194 0.000 2.176 170 G HA2 -0.231 3.861 3.960 0.221 0.000 0.253 170 G HA3 -0.231 3.861 3.960 0.221 0.000 0.253 170 G C 0.048 174.749 174.900 -0.331 0.000 0.979 170 G CA -0.029 44.927 45.100 -0.240 0.000 0.641 170 G HN 0.697 nan 8.290 nan 0.000 0.530 171 V N 1.023 120.739 119.914 -0.331 0.000 2.407 171 V HA 0.565 4.817 4.120 0.221 0.000 0.278 171 V C 0.121 176.007 176.094 -0.345 0.000 1.037 171 V CA -0.472 61.663 62.300 -0.275 0.000 0.900 171 V CB 1.289 33.047 31.823 -0.108 0.000 0.983 171 V HN 0.397 nan 8.190 nan 0.000 0.459 172 H N 1.803 120.821 119.070 -0.086 0.000 2.646 172 H HA 0.480 5.168 4.556 0.220 0.000 0.328 172 H C -0.285 174.945 175.328 -0.163 0.000 0.998 172 H CA -0.351 55.569 56.048 -0.213 0.000 1.225 172 H CB 1.464 31.010 29.762 -0.360 0.000 1.457 172 H HN 0.602 nan 8.280 nan 0.000 0.505 173 T N 4.813 119.347 114.554 -0.033 0.000 2.788 173 T HA 0.231 4.714 4.350 0.221 0.000 0.296 173 T C -0.238 174.451 174.700 -0.017 0.000 1.009 173 T CA -0.607 61.535 62.100 0.071 0.000 0.949 173 T CB 0.001 68.939 68.868 0.116 0.000 0.946 173 T HN 0.249 nan 8.240 nan 0.000 0.453 174 F N 3.877 123.898 119.950 0.119 0.000 2.418 174 F HA 0.343 5.000 4.527 0.217 0.000 0.341 174 F C -1.556 174.288 175.800 0.074 0.000 1.120 174 F CA -2.168 55.883 58.000 0.085 0.000 1.232 174 F CB 0.096 39.140 39.000 0.073 0.000 1.175 174 F HN 0.340 nan 8.300 nan 0.000 0.569 175 P HA 0.056 nan 4.420 nan 0.000 0.265 175 P C -0.856 176.525 177.300 0.135 0.000 1.187 175 P CA -0.164 63.016 63.100 0.134 0.000 0.766 175 P CB 0.361 32.121 31.700 0.101 0.000 0.820 176 A N 2.881 125.755 122.820 0.089 0.000 2.498 176 A HA 0.408 4.860 4.320 0.221 0.000 0.239 176 A C 0.393 177.967 177.584 -0.017 0.000 1.068 176 A CA -0.021 52.052 52.037 0.059 0.000 0.766 176 A CB -0.309 18.695 19.000 0.008 0.000 1.003 176 A HN 0.475 nan 8.150 nan 0.000 0.497 177 V N 0.622 120.534 119.914 -0.002 0.000 3.113 177 V HA 0.811 5.063 4.120 0.221 0.000 0.316 177 V C -0.353 175.742 176.094 0.002 0.000 1.125 177 V CA -1.106 61.190 62.300 -0.006 0.000 1.026 177 V CB 1.557 33.398 31.823 0.030 0.000 1.080 177 V HN 0.881 nan 8.190 nan 0.000 0.444 178 L N 1.801 123.047 121.223 0.039 0.000 2.289 178 L HA 0.523 4.996 4.340 0.221 0.000 0.285 178 L C 0.390 177.310 176.870 0.083 0.000 1.049 178 L CA 0.267 55.179 54.840 0.120 0.000 0.804 178 L CB 1.367 43.498 42.059 0.120 0.000 1.195 178 L HN 0.891 nan 8.230 nan 0.000 0.428 179 Q N 1.660 121.511 119.800 0.084 0.000 2.316 179 Q HA 0.199 4.671 4.340 0.221 0.000 0.215 179 Q C 1.115 177.136 176.000 0.035 0.000 1.020 179 Q CA -0.182 55.650 55.803 0.049 0.000 0.970 179 Q CB 1.040 29.801 28.738 0.038 0.000 1.187 179 Q HN 0.771 nan 8.270 nan 0.000 0.546 180 S N 0.079 115.792 115.700 0.022 0.000 2.440 180 S HA -0.151 4.451 4.470 0.221 0.000 0.238 180 S C 1.688 176.289 174.600 0.002 0.000 1.010 180 S CA 1.456 59.664 58.200 0.013 0.000 0.972 180 S CB -0.147 63.058 63.200 0.009 0.000 0.774 180 S HN 0.703 nan 8.310 nan 0.000 0.501 181 S N -0.162 115.536 115.700 -0.003 0.000 2.503 181 S HA 0.379 4.982 4.470 0.221 0.000 0.217 181 S C 1.591 176.162 174.600 -0.048 0.000 0.999 181 S CA 0.659 58.844 58.200 -0.026 0.000 0.914 181 S CB 0.074 63.257 63.200 -0.029 0.000 0.782 181 S HN 0.699 nan 8.310 nan 0.000 0.520 182 G N 0.771 109.557 108.800 -0.023 0.000 2.176 182 G HA2 -0.201 3.891 3.960 0.221 0.000 0.253 182 G HA3 -0.201 3.891 3.960 0.221 0.000 0.253 182 G C -0.014 174.823 174.900 -0.106 0.000 0.979 182 G CA 0.159 45.245 45.100 -0.023 0.000 0.641 182 G HN 0.402 nan 8.290 nan 0.000 0.530 183 L N -0.053 121.091 121.223 -0.132 0.000 2.473 183 L HA 0.463 4.935 4.340 0.221 0.000 0.265 183 L C 0.965 177.798 176.870 -0.062 0.000 1.243 183 L CA -0.691 54.034 54.840 -0.191 0.000 0.822 183 L CB -0.465 41.522 42.059 -0.121 0.000 1.101 183 L HN 0.134 nan 8.230 nan 0.000 0.507 184 Y N -0.694 119.418 120.300 -0.314 0.000 2.457 184 Y HA 0.595 5.235 4.550 0.149 0.000 0.333 184 Y C 0.463 176.051 175.900 -0.520 0.000 1.119 184 Y CA -1.200 56.588 58.100 -0.520 0.000 1.143 184 Y CB 1.775 39.691 38.460 -0.908 0.000 1.230 184 Y HN 0.504 nan 8.280 nan 0.000 0.469 185 S N 3.334 119.027 115.700 -0.012 0.000 2.546 185 S HA 0.877 5.479 4.470 0.221 0.000 0.274 185 S C -1.456 173.294 174.600 0.251 0.000 1.121 185 S CA -0.685 57.617 58.200 0.171 0.000 0.887 185 S CB 0.764 64.038 63.200 0.124 0.000 1.094 185 S HN 0.733 nan 8.310 nan 0.000 0.474 186 L N 1.461 122.876 121.223 0.321 0.000 2.397 186 L HA 0.975 5.447 4.340 0.221 0.000 0.251 186 L C -1.377 175.620 176.870 0.212 0.000 1.064 186 L CA -0.788 54.201 54.840 0.249 0.000 0.859 186 L CB 1.634 43.854 42.059 0.269 0.000 1.468 186 L HN 0.782 nan 8.230 nan 0.000 0.411 187 S N 0.142 115.989 115.700 0.244 0.000 2.536 187 S HA 0.629 5.232 4.470 0.221 0.000 0.287 187 S C -0.822 174.022 174.600 0.407 0.000 1.101 187 S CA -0.577 57.781 58.200 0.263 0.000 0.950 187 S CB 1.711 65.002 63.200 0.152 0.000 1.056 187 S HN 0.781 nan 8.310 nan 0.000 0.481 188 S N 1.449 117.372 115.700 0.371 0.000 2.454 188 S HA 0.730 5.332 4.470 0.221 0.000 0.306 188 S C -1.111 173.791 174.600 0.503 0.000 1.100 188 S CA -0.500 57.974 58.200 0.457 0.000 1.087 188 S CB 0.742 64.220 63.200 0.464 0.000 1.019 188 S HN 0.759 nan 8.310 nan 0.000 0.480 189 V N 5.142 125.293 119.914 0.394 0.000 2.531 189 V HA 0.579 4.831 4.120 0.221 0.000 0.301 189 V C -0.432 175.636 176.094 -0.042 0.000 1.034 189 V CA -0.706 61.721 62.300 0.212 0.000 0.865 189 V CB 1.808 33.815 31.823 0.305 0.000 0.995 189 V HN 0.695 nan 8.190 nan 0.000 0.424 190 V N 5.570 125.269 119.914 -0.359 0.000 2.459 190 V HA 0.735 4.988 4.120 0.221 0.000 0.295 190 V C 0.225 176.103 176.094 -0.361 0.000 1.029 190 V CA -0.055 61.938 62.300 -0.512 0.000 0.874 190 V CB 2.296 33.517 31.823 -1.004 0.000 0.985 190 V HN 1.035 nan 8.190 nan 0.000 0.438 191 T N 4.883 119.291 114.554 -0.244 0.000 2.767 191 T HA 0.729 5.212 4.350 0.221 0.000 0.288 191 T C -0.358 174.225 174.700 -0.195 0.000 0.963 191 T CA -0.332 61.661 62.100 -0.177 0.000 1.019 191 T CB 1.137 69.958 68.868 -0.079 0.000 0.923 191 T HN 1.354 nan 8.240 nan 0.000 0.468 192 V N -0.366 119.433 119.914 -0.192 0.000 3.040 192 V HA 0.791 5.044 4.120 0.221 0.000 0.312 192 V C -3.166 172.885 176.094 -0.071 0.000 1.115 192 V CA -3.425 58.787 62.300 -0.148 0.000 0.998 192 V CB 1.579 33.253 31.823 -0.249 0.000 1.042 192 V HN 0.597 nan 8.190 nan 0.000 0.433 193 P HA 0.163 nan 4.420 nan 0.000 0.267 193 P C 1.106 178.408 177.300 0.003 0.000 1.205 193 P CA 0.623 63.720 63.100 -0.005 0.000 0.765 193 P CB 1.020 32.728 31.700 0.012 0.000 0.828 194 S N 1.834 117.533 115.700 -0.003 0.000 2.374 194 S HA -0.203 4.399 4.470 0.221 0.000 0.227 194 S C 1.637 176.250 174.600 0.021 0.000 1.037 194 S CA 1.937 60.139 58.200 0.002 0.000 1.024 194 S CB -1.510 61.690 63.200 -0.000 0.000 0.861 194 S HN 0.415 nan 8.310 nan 0.000 0.456 195 S N 1.663 117.376 115.700 0.022 0.000 2.465 195 S HA -0.051 4.551 4.470 0.221 0.000 0.241 195 S C 1.962 176.589 174.600 0.044 0.000 1.000 195 S CA 1.074 59.290 58.200 0.028 0.000 0.964 195 S CB -0.622 62.590 63.200 0.020 0.000 0.763 195 S HN 0.757 nan 8.310 nan 0.000 0.512 196 S N 1.175 116.914 115.700 0.065 0.000 2.470 196 S HA 0.165 4.767 4.470 0.221 0.000 0.225 196 S C 1.659 176.350 174.600 0.151 0.000 1.006 196 S CA 0.019 58.280 58.200 0.101 0.000 0.934 196 S CB -0.412 62.871 63.200 0.139 0.000 0.778 196 S HN 0.482 nan 8.310 nan 0.000 0.517 197 L N 1.186 122.499 121.223 0.150 0.000 2.127 197 L HA -0.063 4.409 4.340 0.221 0.000 0.211 197 L C 2.853 179.790 176.870 0.111 0.000 1.089 197 L CA 1.270 56.210 54.840 0.167 0.000 0.757 197 L CB -1.287 40.828 42.059 0.094 0.000 0.899 197 L HN 0.528 nan 8.230 nan 0.000 0.434 198 G N -0.341 108.501 108.800 0.070 0.000 2.476 198 G HA2 -0.336 3.756 3.960 0.221 0.000 0.218 198 G HA3 -0.336 3.756 3.960 0.221 0.000 0.218 198 G C 1.629 176.551 174.900 0.037 0.000 1.164 198 G CA 1.779 46.907 45.100 0.046 0.000 0.768 198 G HN 0.494 nan 8.290 nan 0.000 0.560 199 T N -3.812 110.760 114.554 0.029 0.000 3.056 199 T HA 0.258 4.740 4.350 0.221 0.000 0.243 199 T C 1.100 175.777 174.700 -0.038 0.000 0.995 199 T CA -0.137 61.963 62.100 0.000 0.000 1.091 199 T CB 0.181 69.048 68.868 -0.001 0.000 0.990 199 T HN 0.095 nan 8.240 nan 0.000 0.464 200 Q N 2.127 121.884 119.800 -0.071 0.000 2.314 200 Q HA 0.362 4.834 4.340 0.221 0.000 0.258 200 Q C -0.765 175.062 176.000 -0.288 0.000 0.954 200 Q CA 0.329 55.983 55.803 -0.248 0.000 0.890 200 Q CB 1.382 29.846 28.738 -0.457 0.000 1.210 200 Q HN 0.321 nan 8.270 nan 0.000 0.410 201 T N 3.510 117.897 114.554 -0.278 0.000 2.767 201 T HA 0.369 4.851 4.350 0.221 0.000 0.288 201 T C -0.780 173.761 174.700 -0.265 0.000 0.963 201 T CA -0.213 61.791 62.100 -0.161 0.000 1.019 201 T CB 0.083 68.921 68.868 -0.049 0.000 0.923 201 T HN 0.215 nan 8.240 nan 0.000 0.468 202 Y N 2.798 123.174 120.300 0.127 0.000 2.331 202 Y HA 0.608 5.290 4.550 0.220 0.000 0.338 202 Y C 0.218 176.290 175.900 0.286 0.000 0.992 202 Y CA -1.050 57.187 58.100 0.229 0.000 1.121 202 Y CB 0.888 39.471 38.460 0.205 0.000 1.184 202 Y HN 0.468 nan 8.280 nan 0.000 0.469 203 I N 3.730 124.562 120.570 0.437 0.000 2.478 203 I HA 0.299 4.601 4.170 0.221 0.000 0.287 203 I C -0.794 175.270 176.117 -0.088 0.000 1.042 203 I CA -0.823 60.581 61.300 0.174 0.000 1.067 203 I CB 1.329 39.370 38.000 0.069 0.000 1.233 203 I HN 0.678 nan 8.210 nan 0.000 0.431 204 c N 3.018 121.325 118.600 -0.489 0.000 2.394 204 c HA 0.543 5.246 4.570 0.221 0.000 0.362 204 c C -0.021 173.767 174.090 -0.502 0.000 1.268 204 c CA -0.768 54.953 56.329 -1.012 0.000 1.828 204 c CB -1.046 40.720 42.510 -1.240 0.000 2.442 204 c HN 0.778 nan 8.230 nan 0.000 0.549 205 N N 2.392 120.823 118.700 -0.449 0.000 2.457 205 N HA 0.505 5.378 4.740 0.221 0.000 0.250 205 N C -0.900 174.467 175.510 -0.237 0.000 0.982 205 N CA -0.410 52.489 53.050 -0.252 0.000 0.941 205 N CB 1.601 39.989 38.487 -0.164 0.000 1.120 205 N HN 0.652 nan 8.380 nan 0.000 0.505 206 V N 2.289 122.085 119.914 -0.196 0.000 2.328 206 V HA 0.287 4.539 4.120 0.221 0.000 0.278 206 V C -0.144 175.879 176.094 -0.119 0.000 1.021 206 V CA -0.797 61.398 62.300 -0.175 0.000 0.838 206 V CB 0.692 32.399 31.823 -0.194 0.000 0.999 206 V HN 0.626 nan 8.190 nan 0.000 0.447 207 N N 2.970 121.614 118.700 -0.092 0.000 2.437 207 N HA 0.225 5.097 4.740 0.221 0.000 0.259 207 N C -0.621 174.888 175.510 -0.002 0.000 0.983 207 N CA -0.244 52.778 53.050 -0.046 0.000 0.937 207 N CB 0.581 39.042 38.487 -0.044 0.000 1.122 207 N HN 0.767 nan 8.380 nan 0.000 0.499 208 H N 3.192 122.198 119.070 -0.107 0.000 2.697 208 H HA 0.213 4.897 4.556 0.213 0.000 0.270 208 H C 0.858 176.156 175.328 -0.050 0.000 1.188 208 H CA -0.156 55.834 56.048 -0.097 0.000 1.322 208 H CB 0.684 30.382 29.762 -0.107 0.000 1.405 208 H HN 0.672 nan 8.280 nan 0.000 0.502 209 K N 4.462 124.733 120.400 -0.215 0.000 2.097 209 K HA -0.018 4.435 4.320 0.221 0.000 0.205 209 K C -1.081 175.378 176.600 -0.235 0.000 1.050 209 K CA 1.061 57.244 56.287 -0.173 0.000 0.938 209 K CB -1.446 30.989 32.500 -0.108 0.000 0.718 209 K HN 0.478 nan 8.250 nan 0.000 0.442 210 P HA -0.162 nan 4.420 nan 0.000 0.218 210 P C 1.180 178.367 177.300 -0.189 0.000 1.146 210 P CA 1.939 64.850 63.100 -0.314 0.000 0.813 210 P CB 0.112 31.566 31.700 -0.411 0.000 0.778 211 S N -2.951 112.642 115.700 -0.178 0.000 2.554 211 S HA 0.144 4.746 4.470 0.221 0.000 0.226 211 S C 0.475 175.090 174.600 0.025 0.000 0.980 211 S CA -0.366 57.858 58.200 0.039 0.000 0.939 211 S CB -1.273 62.077 63.200 0.250 0.000 0.832 211 S HN 0.072 nan 8.310 nan 0.000 0.486 212 N N 0.921 119.607 118.700 -0.024 0.000 2.710 212 N HA -0.131 4.741 4.740 0.221 0.000 0.249 212 N C -1.078 174.436 175.510 0.007 0.000 1.059 212 N CA 1.028 54.070 53.050 -0.013 0.000 0.720 212 N CB -1.454 37.027 38.487 -0.009 0.000 0.983 212 N HN 0.435 nan 8.380 nan 0.000 0.544 213 T N 0.471 115.042 114.554 0.028 0.000 2.807 213 T HA 0.377 4.860 4.350 0.221 0.000 0.279 213 T C -0.084 174.624 174.700 0.014 0.000 0.993 213 T CA -0.564 61.555 62.100 0.031 0.000 0.970 213 T CB 2.304 71.207 68.868 0.059 0.000 0.950 213 T HN 0.068 nan 8.240 nan 0.000 0.441 214 K N 2.518 122.911 120.400 -0.012 0.000 2.270 214 K HA 0.694 5.146 4.320 0.221 0.000 0.255 214 K C -1.374 175.197 176.600 -0.048 0.000 0.936 214 K CA -0.702 55.565 56.287 -0.034 0.000 0.809 214 K CB 1.467 33.945 32.500 -0.036 0.000 1.131 214 K HN 0.353 nan 8.250 nan 0.000 0.427 215 V N 1.497 121.366 119.914 -0.075 0.000 2.448 215 V HA 0.329 4.581 4.120 0.221 0.000 0.295 215 V C -0.346 175.687 176.094 -0.102 0.000 1.025 215 V CA -0.794 61.454 62.300 -0.087 0.000 0.859 215 V CB 1.244 33.001 31.823 -0.110 0.000 0.988 215 V HN 0.925 nan 8.190 nan 0.000 0.431 216 D N 3.299 123.652 120.400 -0.080 0.000 2.392 216 D HA 0.652 5.424 4.640 0.221 0.000 0.228 216 D C -0.340 175.921 176.300 -0.064 0.000 1.074 216 D CA -0.656 53.295 54.000 -0.081 0.000 0.838 216 D CB 1.706 42.474 40.800 -0.053 0.000 1.067 216 D HN 0.526 nan 8.370 nan 0.000 0.511 217 K N 1.323 121.675 120.400 -0.081 0.000 2.358 217 K HA 0.383 4.835 4.320 0.221 0.000 0.260 217 K C -0.249 176.359 176.600 0.013 0.000 0.956 217 K CA -0.694 55.572 56.287 -0.035 0.000 0.834 217 K CB 1.500 33.972 32.500 -0.047 0.000 1.102 217 K HN 0.388 nan 8.250 nan 0.000 0.431 218 K N 2.713 123.144 120.400 0.052 0.000 2.350 218 K HA 0.248 4.700 4.320 0.221 0.000 0.279 218 K C -0.961 175.723 176.600 0.140 0.000 1.027 218 K CA -0.444 55.904 56.287 0.100 0.000 0.969 218 K CB 0.667 33.215 32.500 0.079 0.000 0.954 218 K HN 0.348 nan 8.250 nan 0.000 0.474 219 V N 3.122 123.161 119.914 0.209 0.000 2.293 219 V HA 0.265 4.518 4.120 0.221 0.000 0.275 219 V C 0.028 176.233 176.094 0.186 0.000 1.021 219 V CA -0.610 61.820 62.300 0.218 0.000 0.815 219 V CB 0.609 32.618 31.823 0.309 0.000 1.025 219 V HN 0.905 nan 8.190 nan 0.000 0.448 220 E N 7.052 127.333 120.200 0.135 0.000 2.266 220 E HA 0.639 5.121 4.350 0.221 0.000 0.277 220 E C -2.536 174.119 176.600 0.091 0.000 1.018 220 E CA -2.075 54.391 56.400 0.109 0.000 0.840 220 E CB 0.744 30.495 29.700 0.084 0.000 1.082 220 E HN 0.570 nan 8.360 nan 0.000 0.395 221 P HA 0.405 nan 4.420 nan 0.000 0.269 221 P C -0.418 176.909 177.300 0.046 0.000 1.215 221 P CA 0.057 63.191 63.100 0.057 0.000 0.780 221 P CB 0.644 32.376 31.700 0.054 0.000 0.898 222 K N -0.161 120.260 120.400 0.035 0.000 2.385 222 K HA 0.730 5.182 4.320 0.221 0.000 0.248 222 K C 0.103 176.716 176.600 0.021 0.000 0.955 222 K CA -0.230 56.074 56.287 0.028 0.000 0.816 222 K CB 1.210 33.726 32.500 0.027 0.000 1.250 222 K HN 0.739 nan 8.250 nan 0.000 0.434 223 S N 0.000 115.710 115.700 0.017 0.000 2.498 223 S HA 0.000 4.602 4.470 0.221 0.000 0.327 223 S CA 0.000 58.208 58.200 0.012 0.000 1.107 223 S CB 0.000 63.207 63.200 0.012 0.000 0.593 223 S HN 0.000 nan 8.310 nan 0.000 0.517