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 2fx8_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKRPGSSVTV ScKASGGSFS TYALSWVRQA PGRGLEWMGG DATA SEQUENCE VPLLTITNYA PRFQGRITIT ADRSTSTAYL ELRPEDTAVY YcAREGTTGF DATA SEQUENCE AHWGQGTLVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEP 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 0.000 175.926 176.000 -0.123 0.000 1.003 1 Q CA 0.000 55.767 55.803 -0.059 0.000 1.022 1 Q CB 0.000 28.726 28.738 -0.021 0.000 1.108 2 V N 2.400 122.155 119.914 -0.264 0.000 2.383 2 V HA 0.525 4.644 4.120 -0.000 0.000 0.275 2 V C -0.190 175.803 176.094 -0.169 0.000 1.036 2 V CA -0.398 61.700 62.300 -0.336 0.000 0.889 2 V CB 1.451 32.797 31.823 -0.794 0.000 0.985 2 V HN 0.724 nan 8.190 nan 0.000 0.459 3 Q N 4.976 124.726 119.800 -0.083 0.000 2.331 3 Q HA 0.672 5.012 4.340 -0.000 0.000 0.267 3 Q C -1.643 174.348 176.000 -0.015 0.000 1.006 3 Q CA -0.647 55.145 55.803 -0.019 0.000 0.818 3 Q CB 1.751 30.486 28.738 -0.006 0.000 1.276 3 Q HN 0.751 nan 8.270 nan 0.000 0.450 4 L N 4.054 125.284 121.223 0.011 0.000 2.305 4 L HA 0.591 4.931 4.340 -0.000 0.000 0.284 4 L C -0.939 175.940 176.870 0.015 0.000 1.013 4 L CA -1.058 53.781 54.840 -0.002 0.000 0.819 4 L CB 1.779 43.825 42.059 -0.021 0.000 1.227 4 L HN 0.414 nan 8.230 nan 0.000 0.417 5 V N 3.389 123.304 119.914 0.001 0.000 2.417 5 V HA 0.375 4.495 4.120 -0.000 0.000 0.291 5 V C -0.087 176.018 176.094 0.018 0.000 1.024 5 V CA -0.597 61.711 62.300 0.014 0.000 0.861 5 V CB 1.679 33.505 31.823 0.004 0.000 0.985 5 V HN 0.762 nan 8.190 nan 0.000 0.436 6 Q N 1.712 121.538 119.800 0.043 0.000 2.195 6 Q HA 0.572 4.912 4.340 -0.000 0.000 0.250 6 Q C 0.127 176.160 176.000 0.056 0.000 0.988 6 Q CA -0.658 55.188 55.803 0.072 0.000 0.911 6 Q CB 1.898 30.704 28.738 0.114 0.000 1.258 6 Q HN 0.871 nan 8.270 nan 0.000 0.475 7 S N -0.436 115.304 115.700 0.068 0.000 2.614 7 S HA 0.462 4.932 4.470 -0.000 0.000 0.265 7 S C 0.447 175.062 174.600 0.026 0.000 1.303 7 S CA -0.636 57.589 58.200 0.042 0.000 1.000 7 S CB 0.667 63.895 63.200 0.046 0.000 0.935 7 S HN 0.704 nan 8.310 nan 0.000 0.551 8 G N -0.198 108.607 108.800 0.009 0.000 2.634 8 G HA2 0.502 4.462 3.960 -0.000 0.000 0.255 8 G HA3 0.502 4.462 3.960 -0.000 0.000 0.255 8 G C 0.265 175.156 174.900 -0.016 0.000 1.205 8 G CA -0.525 44.572 45.100 -0.006 0.000 0.884 8 G HN 1.224 nan 8.290 nan 0.000 0.549 9 A N 0.015 122.820 122.820 -0.026 0.000 2.586 9 A HA 0.390 4.710 4.320 -0.000 0.000 0.231 9 A C 0.472 178.033 177.584 -0.037 0.000 1.055 9 A CA 0.526 52.542 52.037 -0.034 0.000 0.756 9 A CB 0.090 19.061 19.000 -0.049 0.000 0.988 9 A HN 0.633 nan 8.150 nan 0.000 0.509 10 E N 0.414 120.591 120.200 -0.039 0.000 2.343 10 E HA 0.538 4.887 4.350 -0.000 0.000 0.270 10 E C -1.612 174.979 176.600 -0.015 0.000 0.895 10 E CA -0.820 55.559 56.400 -0.035 0.000 0.767 10 E CB 2.227 31.893 29.700 -0.057 0.000 1.248 10 E HN 0.316 nan 8.360 nan 0.000 0.440 11 V N 2.762 122.683 119.914 0.012 0.000 2.376 11 V HA 0.319 4.439 4.120 -0.000 0.000 0.287 11 V C -0.381 175.757 176.094 0.074 0.000 1.015 11 V CA -0.791 61.551 62.300 0.071 0.000 0.834 11 V CB 1.350 33.242 31.823 0.115 0.000 1.001 11 V HN 0.424 nan 8.190 nan 0.000 0.428 12 K N 3.730 124.175 120.400 0.075 0.000 2.259 12 K HA 0.619 4.939 4.320 -0.000 0.000 0.252 12 K C -0.435 176.201 176.600 0.059 0.000 0.936 12 K CA -0.924 55.389 56.287 0.043 0.000 0.810 12 K CB 2.392 34.891 32.500 -0.002 0.000 1.143 12 K HN 0.404 nan 8.250 nan 0.000 0.427 13 R N 1.616 122.136 120.500 0.033 0.000 2.490 13 R HA 0.303 4.642 4.340 -0.000 0.000 0.278 13 R C -2.259 174.048 176.300 0.012 0.000 1.069 13 R CA -2.084 54.028 56.100 0.021 0.000 1.080 13 R CB -0.018 30.286 30.300 0.006 0.000 1.030 13 R HN 0.311 nan 8.270 nan 0.000 0.491 14 P HA -0.017 nan 4.420 nan 0.000 0.265 14 P C 0.656 177.956 177.300 -0.001 0.000 1.187 14 P CA 1.003 64.107 63.100 0.008 0.000 0.766 14 P CB 0.505 32.207 31.700 0.003 0.000 0.820 15 G N 1.354 110.153 108.800 -0.001 0.000 2.268 15 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.240 15 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.240 15 G C 0.623 175.513 174.900 -0.016 0.000 1.010 15 G CA 0.408 45.504 45.100 -0.008 0.000 0.618 15 G HN 0.772 nan 8.290 nan 0.000 0.516 16 S N -0.227 115.462 115.700 -0.017 0.000 2.625 16 S HA 0.753 5.223 4.470 -0.000 0.000 0.262 16 S C 0.320 174.894 174.600 -0.043 0.000 1.223 16 S CA 0.697 58.880 58.200 -0.027 0.000 0.993 16 S CB 1.505 64.691 63.200 -0.023 0.000 1.051 16 S HN 1.053 nan 8.310 nan 0.000 0.562 17 S N -0.711 114.954 115.700 -0.058 0.000 2.542 17 S HA 0.722 5.192 4.470 -0.000 0.000 0.293 17 S C -1.164 173.373 174.600 -0.104 0.000 1.089 17 S CA -0.708 57.441 58.200 -0.084 0.000 0.961 17 S CB 1.639 64.789 63.200 -0.084 0.000 1.062 17 S HN 0.882 nan 8.310 nan 0.000 0.483 18 V N 2.039 121.863 119.914 -0.149 0.000 2.735 18 V HA 0.795 4.915 4.120 -0.000 0.000 0.310 18 V C -1.151 174.814 176.094 -0.215 0.000 1.061 18 V CA -0.100 62.094 62.300 -0.177 0.000 0.913 18 V CB 2.243 33.930 31.823 -0.226 0.000 1.005 18 V HN 0.932 nan 8.190 nan 0.000 0.428 19 T N 5.447 119.895 114.554 -0.177 0.000 2.841 19 T HA 0.632 4.982 4.350 -0.000 0.000 0.285 19 T C -0.874 173.744 174.700 -0.136 0.000 0.991 19 T CA -0.340 61.660 62.100 -0.167 0.000 0.966 19 T CB 1.466 70.271 68.868 -0.105 0.000 0.962 19 T HN 0.585 nan 8.240 nan 0.000 0.438 20 V N 3.344 123.134 119.914 -0.208 0.000 2.495 20 V HA 0.709 4.829 4.120 -0.000 0.000 0.298 20 V C 0.307 176.414 176.094 0.021 0.000 1.031 20 V CA -0.870 61.349 62.300 -0.135 0.000 0.871 20 V CB 1.860 33.520 31.823 -0.273 0.000 0.988 20 V HN 1.036 nan 8.190 nan 0.000 0.432 21 S N 2.878 118.660 115.700 0.136 0.000 2.638 21 S HA 0.707 5.176 4.470 -0.000 0.000 0.298 21 S C -0.590 174.107 174.600 0.161 0.000 1.111 21 S CA -0.693 57.544 58.200 0.061 0.000 1.027 21 S CB 1.809 64.995 63.200 -0.022 0.000 1.064 21 S HN 0.972 nan 8.310 nan 0.000 0.525 22 c N 2.278 120.899 118.600 0.036 0.000 2.522 22 c HA 0.708 5.278 4.570 -0.000 0.000 0.344 22 c C -0.837 173.207 174.090 -0.078 0.000 1.104 22 c CA -0.545 55.791 56.329 0.013 0.000 1.317 22 c CB 0.115 42.586 42.510 -0.065 0.000 1.896 22 c HN 1.091 nan 8.230 nan 0.000 0.443 23 K N 4.259 124.616 120.400 -0.072 0.000 2.211 23 K HA 0.782 5.101 4.320 -0.000 0.000 0.275 23 K C -0.186 176.374 176.600 -0.066 0.000 1.024 23 K CA 0.065 56.293 56.287 -0.098 0.000 0.887 23 K CB 1.279 33.729 32.500 -0.083 0.000 1.084 23 K HN 0.865 nan 8.250 nan 0.000 0.463 24 A N 2.914 125.689 122.820 -0.074 0.000 2.325 24 A HA 0.677 4.997 4.320 -0.000 0.000 0.333 24 A C -0.982 176.572 177.584 -0.050 0.000 1.155 24 A CA -0.572 51.453 52.037 -0.021 0.000 0.814 24 A CB 0.889 19.958 19.000 0.115 0.000 1.206 24 A HN 0.828 nan 8.150 nan 0.000 0.482 25 S N 0.385 116.062 115.700 -0.037 0.000 2.547 25 S HA 0.848 5.317 4.470 -0.000 0.000 0.281 25 S C -0.158 174.417 174.600 -0.042 0.000 1.118 25 S CA -0.122 58.055 58.200 -0.039 0.000 0.947 25 S CB 1.068 64.245 63.200 -0.038 0.000 1.053 25 S HN 2.714 nan 8.310 nan 0.000 0.482 26 G N 0.754 109.536 108.800 -0.030 0.000 2.712 26 G HA2 0.454 4.414 3.960 -0.000 0.000 0.686 26 G HA3 0.454 4.414 3.960 -0.000 0.000 0.686 26 G C 0.546 175.424 174.900 -0.037 0.000 1.181 26 G CA -0.101 44.974 45.100 -0.042 0.000 0.762 26 G HN 2.591 nan 8.290 nan 0.000 0.641 27 G N -0.166 108.620 108.800 -0.025 0.000 2.641 27 G HA2 0.252 4.212 3.960 -0.000 0.000 0.254 27 G HA3 0.252 4.212 3.960 -0.000 0.000 0.254 27 G C 0.580 175.538 174.900 0.097 0.000 1.315 27 G CA 0.932 46.035 45.100 0.005 0.000 0.907 27 G HN 2.431 nan 8.290 nan 0.000 0.572 28 S N -0.869 114.956 115.700 0.207 0.000 2.442 28 S HA 0.626 5.095 4.470 -0.000 0.000 0.297 28 S C 0.781 175.581 174.600 0.333 0.000 1.131 28 S CA 0.464 58.824 58.200 0.267 0.000 1.092 28 S CB 1.011 64.376 63.200 0.275 0.000 0.998 28 S HN 1.228 nan 8.310 nan 0.000 0.478 29 F N 4.713 124.724 119.950 0.101 0.000 2.147 29 F HA 0.060 4.587 4.527 -0.000 0.000 0.291 29 F C 2.464 178.302 175.800 0.062 0.000 1.093 29 F CA 1.799 59.844 58.000 0.075 0.000 1.263 29 F CB -0.626 38.390 39.000 0.027 0.000 1.036 29 F HN 0.696 nan 8.300 nan 0.000 0.481 30 S N -1.139 114.585 115.700 0.040 0.000 2.474 30 S HA -0.140 4.329 4.470 -0.000 0.000 0.235 30 S C 1.624 176.113 174.600 -0.185 0.000 0.997 30 S CA 1.156 59.287 58.200 -0.116 0.000 0.949 30 S CB -1.424 61.821 63.200 0.074 0.000 0.766 30 S HN 0.568 nan 8.310 nan 0.000 0.517 31 T N -2.459 111.963 114.554 -0.221 0.000 3.069 31 T HA 0.348 4.698 4.350 -0.000 0.000 0.252 31 T C -0.319 174.034 174.700 -0.579 0.000 1.053 31 T CA -0.482 61.389 62.100 -0.382 0.000 0.964 31 T CB -0.423 68.174 68.868 -0.452 0.000 1.005 31 T HN 0.343 nan 8.240 nan 0.000 0.532 32 Y N 1.416 121.642 120.300 -0.123 0.000 2.429 32 Y HA 0.679 5.228 4.550 -0.000 0.000 0.342 32 Y C 0.380 176.196 175.900 -0.139 0.000 1.004 32 Y CA -2.000 56.041 58.100 -0.098 0.000 1.075 32 Y CB 1.440 39.861 38.460 -0.066 0.000 1.214 32 Y HN 0.192 nan 8.280 nan 0.000 0.455 33 A N 4.234 127.104 122.820 0.084 0.000 2.492 33 A HA 0.374 4.693 4.320 -0.000 0.000 0.254 33 A C -0.794 176.767 177.584 -0.039 0.000 1.091 33 A CA -0.168 51.882 52.037 0.021 0.000 0.768 33 A CB -0.047 19.002 19.000 0.082 0.000 1.028 33 A HN 0.619 nan 8.150 nan 0.000 0.498 34 L N 3.444 124.600 121.223 -0.112 0.000 2.298 34 L HA 0.575 4.915 4.340 -0.000 0.000 0.284 34 L C -0.298 176.432 176.870 -0.233 0.000 1.013 34 L CA 0.240 54.943 54.840 -0.229 0.000 0.824 34 L CB 1.066 42.984 42.059 -0.234 0.000 1.221 34 L HN 0.689 nan 8.230 nan 0.000 0.418 35 S N 3.878 119.316 115.700 -0.437 0.000 2.704 35 S HA 0.639 5.109 4.470 -0.000 0.000 0.305 35 S C -1.444 172.798 174.600 -0.597 0.000 1.107 35 S CA -0.367 57.629 58.200 -0.341 0.000 0.993 35 S CB 1.433 64.514 63.200 -0.199 0.000 1.110 35 S HN 0.591 nan 8.310 nan 0.000 0.534 36 W N 0.916 122.046 121.300 -0.283 0.000 2.600 36 W HA 0.653 5.313 4.660 -0.000 0.000 0.325 36 W C -1.155 175.247 176.519 -0.196 0.000 1.034 36 W CA -0.503 56.724 57.345 -0.198 0.000 1.226 36 W CB 1.299 30.680 29.460 -0.132 0.000 1.379 36 W HN 0.263 nan 8.180 nan 0.000 0.466 37 V N 4.461 124.469 119.914 0.158 0.000 2.656 37 V HA 0.603 4.723 4.120 -0.000 0.000 0.307 37 V C -0.043 176.205 176.094 0.257 0.000 1.051 37 V CA -1.223 61.212 62.300 0.225 0.000 0.893 37 V CB 1.656 33.690 31.823 0.351 0.000 0.999 37 V HN 0.611 nan 8.190 nan 0.000 0.426 38 R N 3.252 123.796 120.500 0.075 0.000 2.923 38 R HA 0.870 5.210 4.340 -0.000 0.000 0.252 38 R C -0.962 175.354 176.300 0.026 0.000 1.130 38 R CA -0.916 55.088 56.100 -0.161 0.000 1.043 38 R CB 2.038 31.888 30.300 -0.750 0.000 1.205 38 R HN 0.625 nan 8.270 nan 0.000 0.495 39 Q N 0.959 120.743 119.800 -0.028 0.000 2.371 39 Q HA 0.404 4.744 4.340 -0.000 0.000 0.244 39 Q C -1.692 174.333 176.000 0.042 0.000 0.882 39 Q CA -0.492 55.356 55.803 0.076 0.000 0.866 39 Q CB 2.137 30.992 28.738 0.195 0.000 1.399 39 Q HN 0.878 nan 8.270 nan 0.000 0.432 40 A N 4.488 127.339 122.820 0.052 0.000 2.366 40 A HA 0.579 4.899 4.320 -0.000 0.000 0.249 40 A C -2.329 175.304 177.584 0.082 0.000 1.084 40 A CA -1.067 51.012 52.037 0.070 0.000 0.794 40 A CB -0.134 18.914 19.000 0.081 0.000 1.034 40 A HN 0.568 nan 8.150 nan 0.000 0.491 41 P HA 0.223 nan 4.420 nan 0.000 0.262 41 P C 0.957 178.309 177.300 0.086 0.000 1.199 41 P CA 1.924 65.081 63.100 0.094 0.000 0.763 41 P CB 0.449 32.219 31.700 0.116 0.000 0.790 42 G N 2.032 110.879 108.800 0.078 0.000 2.189 42 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.267 42 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.267 42 G C 0.473 175.411 174.900 0.063 0.000 0.975 42 G CA -0.111 45.030 45.100 0.068 0.000 0.644 42 G HN 0.479 nan 8.290 nan 0.000 0.537 43 R N 0.216 120.757 120.500 0.068 0.000 2.730 43 R HA 0.742 5.082 4.340 -0.000 0.000 0.228 43 R C 1.029 177.369 176.300 0.067 0.000 1.312 43 R CA -0.011 56.129 56.100 0.066 0.000 1.093 43 R CB -0.321 30.022 30.300 0.073 0.000 1.583 43 R HN 0.366 nan 8.270 nan 0.000 0.535 44 G N -0.190 108.652 108.800 0.071 0.000 2.532 44 G HA2 0.501 4.461 3.960 -0.000 0.000 0.291 44 G HA3 0.501 4.461 3.960 -0.000 0.000 0.291 44 G C -0.340 174.620 174.900 0.100 0.000 1.349 44 G CA -0.798 44.346 45.100 0.073 0.000 1.038 44 G HN 0.222 nan 8.290 nan 0.000 0.518 45 L N -0.242 121.047 121.223 0.111 0.000 2.436 45 L HA 0.449 4.789 4.340 -0.000 0.000 0.265 45 L C 0.305 177.297 176.870 0.203 0.000 1.168 45 L CA -0.097 54.843 54.840 0.166 0.000 0.815 45 L CB 1.128 43.296 42.059 0.183 0.000 1.109 45 L HN 0.547 nan 8.230 nan 0.000 0.462 46 E N 1.902 122.249 120.200 0.246 0.000 2.317 46 E HA 0.098 4.448 4.350 -0.000 0.000 0.270 46 E C -1.645 175.170 176.600 0.358 0.000 0.899 46 E CA -0.697 55.877 56.400 0.291 0.000 0.814 46 E CB 1.090 30.945 29.700 0.257 0.000 1.296 46 E HN 0.496 nan 8.360 nan 0.000 0.404 47 W N 6.987 128.441 121.300 0.256 0.000 2.251 47 W HA 0.110 4.769 4.660 -0.000 0.000 0.327 47 W C 0.249 176.951 176.519 0.306 0.000 1.361 47 W CA 0.291 57.801 57.345 0.276 0.000 1.234 47 W CB 0.635 30.265 29.460 0.282 0.000 1.212 47 W HN 0.700 nan 8.180 nan 0.000 0.557 48 M N 4.730 124.033 119.600 -0.494 0.000 2.657 48 M HA 0.370 4.850 4.480 -0.000 0.000 0.262 48 M C 1.005 176.754 176.300 -0.917 0.000 1.213 48 M CA 0.974 55.991 55.300 -0.472 0.000 1.182 48 M CB 0.209 32.506 32.600 -0.505 0.000 1.303 48 M HN 0.559 nan 8.290 nan 0.000 0.501 49 G N -0.742 107.184 108.800 -1.457 0.000 2.320 49 G HA2 0.471 4.431 3.960 -0.000 0.000 0.297 49 G HA3 0.471 4.431 3.960 -0.000 0.000 0.297 49 G C -1.576 173.180 174.900 -0.240 0.000 1.344 49 G CA -0.387 44.123 45.100 -0.983 0.000 0.851 49 G HN 0.395 nan 8.290 nan 0.000 0.567 50 G N -2.184 106.699 108.800 0.137 0.000 2.663 50 G HA2 0.908 4.868 3.960 -0.000 0.000 0.299 50 G HA3 0.908 4.868 3.960 -0.000 0.000 0.299 50 G C -1.102 173.873 174.900 0.125 0.000 1.372 50 G CA 0.629 45.845 45.100 0.192 0.000 0.781 50 G HN 1.925 nan 8.290 nan 0.000 0.491 51 V N -0.859 119.106 119.914 0.085 0.000 4.537 51 V HA 0.823 4.943 4.120 -0.000 0.000 0.308 51 V C -2.315 173.768 176.094 -0.018 0.000 1.541 51 V CA -0.767 61.553 62.300 0.033 0.000 0.869 51 V CB 1.503 33.367 31.823 0.069 0.000 1.211 51 V HN 0.586 nan 8.190 nan 0.000 0.463 52 P HA 0.290 nan 4.420 nan 0.000 0.314 52 P C 1.160 178.446 177.300 -0.023 0.000 0.901 52 P CA 0.462 63.505 63.100 -0.095 0.000 1.510 52 P CB 0.446 31.965 31.700 -0.301 0.000 0.918 53 L N -0.201 120.992 121.223 -0.050 0.000 2.013 53 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 53 L C 1.533 178.396 176.870 -0.011 0.000 1.073 53 L CA 2.243 57.071 54.840 -0.020 0.000 0.753 53 L CB -1.164 40.867 42.059 -0.046 0.000 0.890 53 L HN -0.121 nan 8.230 nan 0.000 0.432 54 L N -0.197 121.011 121.223 -0.025 0.000 2.567 54 L HA 0.109 4.448 4.340 -0.000 0.000 0.225 54 L C 1.444 178.312 176.870 -0.004 0.000 1.119 54 L CA 1.140 55.971 54.840 -0.015 0.000 0.871 54 L CB -1.218 40.826 42.059 -0.024 0.000 1.036 54 L HN 0.625 nan 8.230 nan 0.000 0.459 55 T N -3.439 111.115 114.554 0.000 0.000 5.060 55 T HA -0.308 4.042 4.350 -0.000 0.000 0.309 55 T C 0.408 175.108 174.700 -0.001 0.000 1.248 55 T CA 0.768 62.876 62.100 0.015 0.000 2.322 55 T CB -2.855 66.030 68.868 0.029 0.000 1.982 55 T HN 0.212 nan 8.240 nan 0.000 0.955 56 I N 3.036 123.596 120.570 -0.016 0.000 2.436 56 I HA 0.320 4.489 4.170 -0.000 0.000 0.289 56 I C 1.395 177.479 176.117 -0.054 0.000 1.083 56 I CA 0.075 61.357 61.300 -0.030 0.000 1.372 56 I CB 0.664 38.651 38.000 -0.023 0.000 1.408 56 I HN 0.491 nan 8.210 nan 0.000 0.516 57 T N 2.522 117.007 114.554 -0.115 0.000 2.927 57 T HA 0.362 4.711 4.350 -0.000 0.000 0.281 57 T C -0.318 174.206 174.700 -0.294 0.000 0.998 57 T CA -0.933 61.015 62.100 -0.253 0.000 1.019 57 T CB 1.873 70.451 68.868 -0.482 0.000 1.061 57 T HN 0.679 nan 8.240 nan 0.000 0.518 58 N N 0.492 118.990 118.700 -0.336 0.000 2.572 58 N HA 0.318 5.058 4.740 -0.000 0.000 0.287 58 N C -2.031 173.472 175.510 -0.011 0.000 1.136 58 N CA -0.599 52.409 53.050 -0.070 0.000 0.900 58 N CB 1.243 39.858 38.487 0.213 0.000 1.484 58 N HN 0.567 nan 8.380 nan 0.000 0.526 59 Y N 1.149 121.570 120.300 0.201 0.000 2.468 59 Y HA 0.607 5.157 4.550 -0.000 0.000 0.342 59 Y C 0.526 176.551 175.900 0.209 0.000 1.021 59 Y CA -0.989 57.164 58.100 0.089 0.000 1.079 59 Y CB 1.610 40.117 38.460 0.077 0.000 1.226 59 Y HN 0.502 nan 8.280 nan 0.000 0.460 60 A N 3.695 126.718 122.820 0.339 0.000 2.425 60 A HA 0.314 4.634 4.320 -0.000 0.000 0.249 60 A C -1.730 176.019 177.584 0.275 0.000 1.084 60 A CA -1.137 51.155 52.037 0.425 0.000 0.781 60 A CB -0.006 19.262 19.000 0.446 0.000 1.019 60 A HN 0.664 nan 8.150 nan 0.000 0.490 61 P HA -0.225 nan 4.420 nan 0.000 0.216 61 P C 1.309 178.604 177.300 -0.007 0.000 1.150 61 P CA 1.613 64.772 63.100 0.098 0.000 0.843 61 P CB 0.037 31.784 31.700 0.079 0.000 0.787 62 R N -1.630 118.780 120.500 -0.150 0.000 2.323 62 R HA 0.069 4.408 4.340 -0.000 0.000 0.198 62 R C 0.510 176.515 176.300 -0.492 0.000 0.988 62 R CA 1.002 56.892 56.100 -0.351 0.000 1.041 62 R CB -0.768 29.235 30.300 -0.495 0.000 0.926 62 R HN 0.191 nan 8.270 nan 0.000 0.476 63 F N 1.006 120.967 119.950 0.018 0.000 2.746 63 F HA 0.300 4.827 4.527 -0.000 0.000 0.320 63 F C 0.362 176.112 175.800 -0.082 0.000 1.097 63 F CA -0.722 57.254 58.000 -0.039 0.000 1.195 63 F CB 0.228 39.187 39.000 -0.068 0.000 1.056 63 F HN -0.120 nan 8.300 nan 0.000 0.562 64 Q N 0.822 120.687 119.800 0.107 0.000 2.263 64 Q HA 0.310 4.649 4.340 -0.000 0.000 0.289 64 Q C 1.266 177.278 176.000 0.020 0.000 1.061 64 Q CA 1.056 56.901 55.803 0.069 0.000 0.927 64 Q CB 0.247 29.054 28.738 0.114 0.000 1.154 64 Q HN 0.568 nan 8.270 nan 0.000 0.378 65 G N 2.551 111.337 108.800 -0.023 0.000 2.136 65 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.242 65 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.242 65 G C 0.549 175.424 174.900 -0.041 0.000 0.989 65 G CA 0.560 45.647 45.100 -0.022 0.000 0.682 65 G HN 0.672 nan 8.290 nan 0.000 0.522 66 R N -1.247 119.210 120.500 -0.072 0.000 2.591 66 R HA 0.488 4.828 4.340 -0.000 0.000 0.288 66 R C 0.534 176.752 176.300 -0.136 0.000 0.947 66 R CA 0.081 56.145 56.100 -0.060 0.000 1.085 66 R CB 0.479 30.788 30.300 0.016 0.000 1.618 66 R HN 0.454 nan 8.270 nan 0.000 0.524 67 I N 0.840 121.259 120.570 -0.251 0.000 2.603 67 I HA 0.479 4.649 4.170 -0.000 0.000 0.300 67 I C -1.432 174.354 176.117 -0.551 0.000 1.017 67 I CA -0.611 60.445 61.300 -0.406 0.000 1.098 67 I CB 2.559 40.269 38.000 -0.484 0.000 1.279 67 I HN -0.024 nan 8.210 nan 0.000 0.437 68 T N 7.444 121.769 114.554 -0.381 0.000 3.143 68 T HA 0.513 4.863 4.350 -0.000 0.000 0.312 68 T C -0.675 173.999 174.700 -0.043 0.000 0.986 68 T CA -0.271 61.722 62.100 -0.178 0.000 1.024 68 T CB 1.028 69.840 68.868 -0.094 0.000 1.030 68 T HN 0.296 nan 8.240 nan 0.000 0.448 69 I N 3.574 124.270 120.570 0.210 0.000 2.433 69 I HA 0.632 4.802 4.170 -0.000 0.000 0.292 69 I C 0.499 176.757 176.117 0.236 0.000 1.001 69 I CA -0.643 60.787 61.300 0.218 0.000 1.119 69 I CB 2.112 40.317 38.000 0.341 0.000 1.289 69 I HN 0.714 nan 8.210 nan 0.000 0.438 70 T N 2.107 116.810 114.554 0.248 0.000 2.838 70 T HA 0.906 5.255 4.350 -0.000 0.000 0.292 70 T C -0.905 173.998 174.700 0.338 0.000 1.113 70 T CA -0.975 61.271 62.100 0.244 0.000 1.008 70 T CB 2.237 71.218 68.868 0.188 0.000 1.259 70 T HN 0.707 nan 8.240 nan 0.000 0.520 71 A N 0.705 123.713 122.820 0.313 0.000 2.427 71 A HA 0.658 4.978 4.320 -0.000 0.000 0.298 71 A C -1.399 176.410 177.584 0.376 0.000 1.036 71 A CA -0.670 51.607 52.037 0.401 0.000 0.701 71 A CB 1.666 20.872 19.000 0.343 0.000 1.250 71 A HN 0.834 nan 8.150 nan 0.000 0.412 72 D N 1.979 122.594 120.400 0.358 0.000 2.473 72 D HA 0.276 4.916 4.640 -0.000 0.000 0.226 72 D C 1.010 177.357 176.300 0.078 0.000 1.089 72 D CA -0.360 53.770 54.000 0.216 0.000 0.883 72 D CB 0.699 41.639 40.800 0.232 0.000 1.029 72 D HN 0.553 nan 8.370 nan 0.000 0.517 73 R N 1.252 121.858 120.500 0.176 0.000 2.193 73 R HA -0.052 4.288 4.340 -0.000 0.000 0.229 73 R C 1.874 178.156 176.300 -0.030 0.000 1.110 73 R CA 0.733 56.919 56.100 0.143 0.000 0.988 73 R CB 0.147 30.582 30.300 0.225 0.000 0.871 73 R HN 0.244 nan 8.270 nan 0.000 0.458 74 S N -0.168 115.523 115.700 -0.014 0.000 2.402 74 S HA -0.088 4.381 4.470 -0.000 0.000 0.229 74 S C 1.774 176.323 174.600 -0.086 0.000 1.021 74 S CA 1.679 59.861 58.200 -0.030 0.000 0.974 74 S CB 0.078 63.278 63.200 -0.001 0.000 0.800 74 S HN 0.568 nan 8.310 nan 0.000 0.484 75 T N -2.177 112.293 114.554 -0.140 0.000 3.084 75 T HA 0.297 4.647 4.350 -0.000 0.000 0.270 75 T C 0.472 174.949 174.700 -0.371 0.000 1.008 75 T CA 0.285 62.278 62.100 -0.179 0.000 0.900 75 T CB 0.016 68.830 68.868 -0.091 0.000 1.084 75 T HN 0.041 nan 8.240 nan 0.000 0.538 76 S N 0.927 116.203 115.700 -0.707 0.000 3.533 76 S HA -0.146 4.324 4.470 -0.000 0.000 0.347 76 S C 0.223 174.160 174.600 -1.105 0.000 1.101 76 S CA 0.957 58.251 58.200 -1.509 0.000 1.009 76 S CB -2.213 60.542 63.200 -0.742 0.000 0.916 76 S HN 0.822 nan 8.310 nan 0.000 0.496 77 T N 1.526 115.685 114.554 -0.659 0.000 2.797 77 T HA 0.723 5.073 4.350 -0.000 0.000 0.279 77 T C 0.131 174.749 174.700 -0.137 0.000 0.991 77 T CA 0.112 62.009 62.100 -0.338 0.000 0.979 77 T CB 1.821 70.481 68.868 -0.347 0.000 0.943 77 T HN 0.529 nan 8.240 nan 0.000 0.444 78 A N 2.868 125.644 122.820 -0.073 0.000 2.337 78 A HA 0.865 5.185 4.320 -0.000 0.000 0.331 78 A C -1.603 175.963 177.584 -0.030 0.000 1.137 78 A CA -0.697 51.424 52.037 0.140 0.000 0.807 78 A CB 0.830 19.998 19.000 0.280 0.000 1.250 78 A HN 0.821 nan 8.150 nan 0.000 0.468 79 Y N -0.016 120.485 120.300 0.336 0.000 2.477 79 Y HA 0.591 5.140 4.550 -0.000 0.000 0.347 79 Y C -0.486 175.325 175.900 -0.147 0.000 0.981 79 Y CA -0.817 57.361 58.100 0.131 0.000 1.033 79 Y CB 2.231 40.709 38.460 0.030 0.000 1.245 79 Y HN 0.630 nan 8.280 nan 0.000 0.455 80 L N 2.994 123.931 121.223 -0.477 0.000 2.333 80 L HA 0.608 4.947 4.340 -0.000 0.000 0.280 80 L C -0.830 175.746 176.870 -0.489 0.000 1.004 80 L CA -0.494 53.837 54.840 -0.849 0.000 0.820 80 L CB 1.633 42.593 42.059 -1.832 0.000 1.247 80 L HN 0.775 nan 8.230 nan 0.000 0.416 81 E N 4.363 124.351 120.200 -0.353 0.000 2.288 81 E HA 0.720 5.070 4.350 -0.000 0.000 0.268 81 E C -2.041 174.391 176.600 -0.279 0.000 0.885 81 E CA -0.727 55.512 56.400 -0.269 0.000 0.767 81 E CB 1.588 31.178 29.700 -0.183 0.000 1.220 81 E HN 0.579 nan 8.360 nan 0.000 0.427 82 L N 2.686 123.904 121.223 -0.009 0.000 2.643 82 L HA 0.443 4.782 4.340 -0.000 0.000 0.257 82 L C -0.969 175.917 176.870 0.026 0.000 0.922 82 L CA -0.285 54.560 54.840 0.007 0.000 0.909 82 L CB 1.977 44.029 42.059 -0.011 0.000 1.424 82 L HN 0.676 nan 8.230 nan 0.000 0.422 83 R N 2.755 123.284 120.500 0.049 0.000 2.854 83 R HA 0.562 4.902 4.340 -0.000 0.000 0.271 83 R C -1.852 174.487 176.300 0.066 0.000 0.996 83 R CA -1.605 54.525 56.100 0.050 0.000 0.961 83 R CB 1.416 31.749 30.300 0.054 0.000 1.182 83 R HN 0.250 nan 8.270 nan 0.000 0.479 84 P HA -0.183 nan 4.420 nan 0.000 0.217 84 P C 0.059 177.414 177.300 0.091 0.000 1.148 84 P CA 1.335 64.477 63.100 0.070 0.000 0.828 84 P CB 0.308 32.034 31.700 0.044 0.000 0.783 85 E N -0.913 119.338 120.200 0.085 0.000 2.409 85 E HA -0.133 4.217 4.350 -0.000 0.000 0.198 85 E C 1.255 177.936 176.600 0.135 0.000 1.024 85 E CA 0.778 57.238 56.400 0.099 0.000 0.861 85 E CB -0.798 28.953 29.700 0.085 0.000 0.788 85 E HN 0.326 nan 8.360 nan 0.000 0.521 86 D N 0.347 120.837 120.400 0.150 0.000 2.363 86 D HA -0.026 4.614 4.640 -0.000 0.000 0.220 86 D C -0.033 176.416 176.300 0.248 0.000 0.994 86 D CA 0.470 54.596 54.000 0.209 0.000 0.890 86 D CB -0.087 40.821 40.800 0.180 0.000 0.906 86 D HN 0.044 nan 8.370 nan 0.000 0.530 87 T N 1.472 116.141 114.554 0.191 0.000 2.831 87 T HA 0.362 4.712 4.350 -0.000 0.000 0.291 87 T C 0.229 175.049 174.700 0.200 0.000 0.981 87 T CA 0.210 62.430 62.100 0.200 0.000 1.174 87 T CB 0.579 69.556 68.868 0.181 0.000 0.929 87 T HN 0.170 nan 8.240 nan 0.000 0.532 88 A N 3.273 126.242 122.820 0.248 0.000 2.490 88 A HA 0.577 4.896 4.320 -0.000 0.000 0.292 88 A C -1.217 176.459 177.584 0.152 0.000 1.047 88 A CA -0.793 51.321 52.037 0.128 0.000 0.632 88 A CB 0.803 19.757 19.000 -0.076 0.000 1.323 88 A HN 0.547 nan 8.150 nan 0.000 0.448 89 V N 1.348 121.267 119.914 0.008 0.000 2.383 89 V HA 0.446 4.566 4.120 -0.000 0.000 0.275 89 V C -1.130 174.872 176.094 -0.153 0.000 1.036 89 V CA -0.042 62.228 62.300 -0.049 0.000 0.889 89 V CB 0.474 32.204 31.823 -0.154 0.000 0.985 89 V HN 0.632 nan 8.190 nan 0.000 0.459 90 Y N 4.632 124.860 120.300 -0.120 0.000 2.330 90 Y HA 0.616 5.165 4.550 -0.000 0.000 0.336 90 Y C -0.302 175.623 175.900 0.043 0.000 1.036 90 Y CA -0.792 57.340 58.100 0.053 0.000 1.125 90 Y CB 1.212 39.729 38.460 0.094 0.000 1.194 90 Y HN 0.527 nan 8.280 nan 0.000 0.469 91 Y N 1.436 121.949 120.300 0.355 0.000 2.446 91 Y HA 0.546 5.096 4.550 -0.000 0.000 0.345 91 Y C 0.004 175.851 175.900 -0.089 0.000 0.984 91 Y CA -1.426 56.812 58.100 0.230 0.000 1.058 91 Y CB 1.329 40.011 38.460 0.370 0.000 1.220 91 Y HN 0.688 nan 8.280 nan 0.000 0.455 92 c N 0.684 119.078 118.600 -0.343 0.000 2.364 92 c HA 1.008 5.577 4.570 -0.000 0.000 0.356 92 c C 0.015 173.679 174.090 -0.710 0.000 1.201 92 c CA -0.857 54.825 56.329 -1.077 0.000 2.227 92 c CB 0.284 41.899 42.510 -1.491 0.000 2.387 92 c HN 1.009 nan 8.230 nan 0.000 0.546 93 A N 2.414 124.679 122.820 -0.924 0.000 2.488 93 A HA 0.771 5.091 4.320 -0.000 0.000 0.295 93 A C -0.664 176.434 177.584 -0.810 0.000 1.045 93 A CA -0.499 50.913 52.037 -1.041 0.000 0.703 93 A CB 1.045 18.891 19.000 -1.924 0.000 1.271 93 A HN 1.030 nan 8.150 nan 0.000 0.400 94 R N 1.858 122.090 120.500 -0.448 0.000 2.540 94 R HA 0.422 4.762 4.340 -0.000 0.000 0.287 94 R C 0.145 176.403 176.300 -0.070 0.000 0.980 94 R CA -0.324 55.648 56.100 -0.214 0.000 0.966 94 R CB 0.955 31.212 30.300 -0.071 0.000 1.106 94 R HN 0.944 nan 8.270 nan 0.000 0.480 95 E N 1.951 122.176 120.200 0.043 0.000 2.404 95 E HA 0.227 4.577 4.350 -0.000 0.000 0.261 95 E C -0.158 176.458 176.600 0.025 0.000 1.074 95 E CA -0.605 55.871 56.400 0.128 0.000 0.917 95 E CB 0.745 30.546 29.700 0.168 0.000 0.965 95 E HN 0.672 nan 8.360 nan 0.000 0.433 96 G N 0.597 109.380 108.800 -0.028 0.000 2.535 96 G HA2 0.473 4.433 3.960 -0.000 0.000 0.303 96 G HA3 0.473 4.433 3.960 -0.000 0.000 0.303 96 G C -0.562 174.291 174.900 -0.079 0.000 1.237 96 G CA -0.192 44.857 45.100 -0.085 0.000 0.986 96 G HN 0.703 nan 8.290 nan 0.000 0.494 97 T N -2.710 111.802 114.554 -0.071 0.000 2.908 97 T HA 0.606 4.956 4.350 -0.000 0.000 0.290 97 T C 0.366 175.064 174.700 -0.003 0.000 1.034 97 T CA -0.235 61.840 62.100 -0.041 0.000 1.010 97 T CB 1.314 70.132 68.868 -0.083 0.000 1.068 97 T HN 0.856 nan 8.240 nan 0.000 0.481 98 T N -0.978 113.587 114.554 0.019 0.000 2.926 98 T HA 0.458 4.808 4.350 -0.000 0.000 0.307 98 T C 1.544 176.252 174.700 0.014 0.000 1.059 98 T CA 0.138 62.247 62.100 0.014 0.000 1.122 98 T CB 0.045 68.925 68.868 0.020 0.000 0.972 98 T HN 2.115 nan 8.240 nan 0.000 0.545 99 G N 1.757 110.562 108.800 0.008 0.000 2.187 99 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.261 99 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.261 99 G C 0.133 175.040 174.900 0.012 0.000 1.000 99 G CA -0.070 45.036 45.100 0.009 0.000 0.718 99 G HN 0.885 nan 8.290 nan 0.000 0.519 100 F N 0.074 119.995 119.950 -0.048 0.000 2.408 100 F HA 0.188 4.715 4.527 -0.000 0.000 0.361 100 F C 1.817 177.609 175.800 -0.014 0.000 1.108 100 F CA -0.087 57.825 58.000 -0.147 0.000 0.982 100 F CB 0.121 38.905 39.000 -0.360 0.000 0.980 100 F HN 0.228 nan 8.300 nan 0.000 0.557 101 A N 3.196 125.998 122.820 -0.031 0.000 2.030 101 A HA 0.033 4.352 4.320 -0.000 0.000 0.215 101 A C 0.471 177.829 177.584 -0.378 0.000 1.164 101 A CA 0.408 52.291 52.037 -0.258 0.000 0.697 101 A CB 0.029 18.693 19.000 -0.561 0.000 0.827 101 A HN 0.629 nan 8.150 nan 0.000 0.457 102 H N -1.964 117.154 119.070 0.081 0.000 2.547 102 H HA 0.421 4.977 4.556 -0.000 0.000 0.342 102 H C -1.668 173.620 175.328 -0.067 0.000 1.048 102 H CA -0.814 55.274 56.048 0.067 0.000 1.204 102 H CB 0.604 30.346 29.762 -0.032 0.000 1.493 102 H HN 0.421 nan 8.280 nan 0.000 0.511 103 W N 0.905 122.235 121.300 0.050 0.000 2.864 103 W HA 0.535 5.195 4.660 -0.000 0.000 0.343 103 W C 0.631 177.173 176.519 0.039 0.000 1.109 103 W CA -0.814 56.533 57.345 0.003 0.000 1.192 103 W CB 1.429 30.872 29.460 -0.029 0.000 1.426 103 W HN 0.697 nan 8.180 nan 0.000 0.529 104 G N 0.955 109.920 108.800 0.275 0.000 2.547 104 G HA2 0.266 4.225 3.960 -0.000 0.000 0.291 104 G HA3 0.266 4.225 3.960 -0.000 0.000 0.291 104 G C 0.644 175.729 174.900 0.308 0.000 1.211 104 G CA -0.428 44.791 45.100 0.199 0.000 0.950 104 G HN 0.524 nan 8.290 nan 0.000 0.504 105 Q N -0.142 119.774 119.800 0.194 0.000 2.364 105 Q HA 0.176 4.516 4.340 -0.000 0.000 0.207 105 Q C 0.864 176.955 176.000 0.151 0.000 0.970 105 Q CA 1.131 57.041 55.803 0.179 0.000 0.888 105 Q CB -0.453 28.342 28.738 0.095 0.000 0.951 105 Q HN 1.834 nan 8.270 nan 0.000 0.469 106 G N -0.001 108.841 108.800 0.069 0.000 2.675 106 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.686 106 G HA3 -0.120 3.839 3.960 -0.000 0.000 0.686 106 G C -0.903 173.919 174.900 -0.130 0.000 1.215 106 G CA -0.274 44.646 45.100 -0.300 0.000 0.777 106 G HN 0.226 nan 8.290 nan 0.000 0.638 107 T N 1.724 116.219 114.554 -0.097 0.000 2.890 107 T HA 0.498 4.848 4.350 -0.000 0.000 0.295 107 T C -0.017 174.698 174.700 0.025 0.000 0.993 107 T CA -0.468 61.632 62.100 -0.001 0.000 0.979 107 T CB 1.593 70.499 68.868 0.063 0.000 0.967 107 T HN 1.268 nan 8.240 nan 0.000 0.441 108 L N 5.345 126.568 121.223 0.000 0.000 2.361 108 L HA 0.536 4.876 4.340 -0.000 0.000 0.278 108 L C -0.797 176.097 176.870 0.041 0.000 1.113 108 L CA 0.097 54.955 54.840 0.030 0.000 0.849 108 L CB 0.289 42.341 42.059 -0.011 0.000 1.155 108 L HN 0.443 nan 8.230 nan 0.000 0.452 109 V N 4.811 124.789 119.914 0.107 0.000 2.326 109 V HA 0.361 4.481 4.120 -0.000 0.000 0.281 109 V C 0.159 176.308 176.094 0.090 0.000 1.015 109 V CA -0.470 61.850 62.300 0.034 0.000 0.823 109 V CB 1.247 32.989 31.823 -0.136 0.000 1.009 109 V HN 0.844 nan 8.190 nan 0.000 0.436 110 T N 4.845 119.440 114.554 0.070 0.000 2.733 110 T HA 0.443 4.793 4.350 -0.000 0.000 0.294 110 T C -0.076 174.721 174.700 0.162 0.000 0.956 110 T CA -0.231 61.947 62.100 0.131 0.000 0.987 110 T CB 1.213 70.139 68.868 0.097 0.000 0.920 110 T HN 0.332 nan 8.240 nan 0.000 0.470 111 V N 3.806 123.820 119.914 0.167 0.000 2.311 111 V HA 0.723 4.843 4.120 -0.000 0.000 0.275 111 V C 0.147 176.331 176.094 0.149 0.000 1.022 111 V CA -0.412 61.968 62.300 0.132 0.000 0.830 111 V CB 0.894 32.772 31.823 0.091 0.000 1.012 111 V HN 0.932 nan 8.190 nan 0.000 0.452 112 S N 2.997 118.784 115.700 0.145 0.000 2.588 112 S HA 0.430 4.899 4.470 -0.000 0.000 0.269 112 S C 0.556 175.132 174.600 -0.041 0.000 1.157 112 S CA 0.171 58.405 58.200 0.057 0.000 0.824 112 S CB 2.146 65.409 63.200 0.106 0.000 1.126 112 S HN 0.880 nan 8.310 nan 0.000 0.464 113 S N 1.316 116.942 115.700 -0.124 0.000 2.540 113 S HA 0.553 5.023 4.470 -0.000 0.000 0.218 113 S C 0.820 175.278 174.600 -0.237 0.000 0.977 113 S CA 0.187 58.309 58.200 -0.130 0.000 0.918 113 S CB -0.143 63.002 63.200 -0.091 0.000 0.806 113 S HN 1.161 nan 8.310 nan 0.000 0.496 114 A N 1.629 124.167 122.820 -0.470 0.000 2.346 114 A HA 0.654 4.974 4.320 -0.000 0.000 0.252 114 A C 0.375 177.627 177.584 -0.554 0.000 1.089 114 A CA -0.337 51.306 52.037 -0.656 0.000 0.797 114 A CB 0.216 18.511 19.000 -1.176 0.000 1.047 114 A HN 0.398 nan 8.150 nan 0.000 0.494 115 S N -0.237 115.277 115.700 -0.310 0.000 2.549 115 S HA 0.475 4.944 4.470 -0.000 0.000 0.297 115 S C 0.092 174.791 174.600 0.165 0.000 1.115 115 S CA -0.502 57.670 58.200 -0.048 0.000 1.059 115 S CB 1.342 64.536 63.200 -0.011 0.000 1.046 115 S HN 0.754 nan 8.310 nan 0.000 0.506 116 T N 3.453 118.188 114.554 0.302 0.000 2.933 116 T HA 0.166 4.516 4.350 -0.000 0.000 0.306 116 T C 0.043 174.917 174.700 0.291 0.000 1.045 116 T CA 0.458 62.795 62.100 0.395 0.000 1.143 116 T CB -0.130 68.889 68.868 0.253 0.000 1.003 116 T HN 0.539 nan 8.240 nan 0.000 0.540 117 K N 1.411 122.019 120.400 0.346 0.000 2.569 117 K HA 0.482 4.802 4.320 -0.000 0.000 0.259 117 K C -0.212 176.486 176.600 0.164 0.000 0.932 117 K CA -0.748 55.670 56.287 0.219 0.000 0.833 117 K CB 1.544 34.142 32.500 0.164 0.000 1.340 117 K HN 0.739 nan 8.250 nan 0.000 0.429 118 G N 3.580 112.452 108.800 0.120 0.000 2.467 118 G HA2 0.358 4.318 3.960 -0.000 0.000 0.257 118 G HA3 0.358 4.318 3.960 -0.000 0.000 0.257 118 G C -2.369 172.512 174.900 -0.032 0.000 1.227 118 G CA -0.937 44.187 45.100 0.039 0.000 0.835 118 G HN 0.440 nan 8.290 nan 0.000 0.556 119 P HA 0.239 nan 4.420 nan 0.000 0.276 119 P C -0.323 176.903 177.300 -0.122 0.000 1.244 119 P CA -0.386 62.684 63.100 -0.051 0.000 0.801 119 P CB 1.497 33.133 31.700 -0.106 0.000 1.006 120 S N 0.323 115.918 115.700 -0.174 0.000 2.554 120 S HA 0.358 4.828 4.470 -0.000 0.000 0.278 120 S C -0.021 174.227 174.600 -0.587 0.000 1.242 120 S CA -0.560 57.395 58.200 -0.409 0.000 1.051 120 S CB 0.680 63.575 63.200 -0.509 0.000 0.986 120 S HN 0.233 nan 8.310 nan 0.000 0.502 121 V N 4.353 123.890 119.914 -0.627 0.000 2.376 121 V HA 0.463 4.583 4.120 -0.000 0.000 0.287 121 V C -1.184 174.643 176.094 -0.446 0.000 1.015 121 V CA -0.552 61.483 62.300 -0.443 0.000 0.834 121 V CB 0.278 31.963 31.823 -0.230 0.000 1.001 121 V HN 0.703 nan 8.190 nan 0.000 0.428 122 F N 6.371 126.343 119.950 0.037 0.000 2.450 122 F HA 0.644 5.170 4.527 -0.000 0.000 0.332 122 F C -1.934 173.903 175.800 0.061 0.000 1.093 122 F CA -3.043 54.983 58.000 0.043 0.000 1.003 122 F CB 1.538 40.563 39.000 0.043 0.000 1.151 122 F HN 0.270 nan 8.300 nan 0.000 0.474 123 P HA 0.207 nan 4.420 nan 0.000 0.275 123 P C -0.772 176.636 177.300 0.181 0.000 1.228 123 P CA -0.140 63.079 63.100 0.199 0.000 0.786 123 P CB 1.419 33.219 31.700 0.166 0.000 0.927 124 L N 1.842 123.169 121.223 0.174 0.000 2.506 124 L HA 0.383 4.723 4.340 -0.000 0.000 0.247 124 L C 0.808 177.737 176.870 0.099 0.000 1.141 124 L CA -0.813 54.103 54.840 0.127 0.000 0.973 124 L CB 0.525 42.665 42.059 0.134 0.000 1.319 124 L HN 0.386 nan 8.230 nan 0.000 0.455 125 A N 3.502 126.374 122.820 0.086 0.000 2.498 125 A HA 0.434 4.754 4.320 -0.000 0.000 0.239 125 A C -2.104 175.502 177.584 0.036 0.000 1.068 125 A CA -0.581 51.496 52.037 0.067 0.000 0.766 125 A CB -0.286 18.752 19.000 0.064 0.000 1.003 125 A HN 0.370 nan 8.150 nan 0.000 0.497 126 P HA 0.404 nan 4.420 nan 0.000 0.294 126 P C -0.932 176.373 177.300 0.008 0.000 1.389 126 P CA -0.225 62.874 63.100 -0.002 0.000 0.875 126 P CB 1.156 32.835 31.700 -0.035 0.000 1.018 127 S N 1.893 117.597 115.700 0.007 0.000 2.240 127 S HA 0.240 4.710 4.470 -0.000 0.000 0.234 127 S C -0.732 173.871 174.600 0.005 0.000 0.850 127 S CA -0.386 57.818 58.200 0.007 0.000 1.015 127 S CB -0.254 62.954 63.200 0.014 0.000 1.268 127 S HN 0.323 nan 8.310 nan 0.000 0.384 128 S N 4.089 119.790 115.700 0.001 0.000 2.272 128 S HA 0.383 4.853 4.470 -0.000 0.000 0.207 128 S C 0.397 174.997 174.600 -0.000 0.000 1.336 128 S CA -0.168 58.032 58.200 0.000 0.000 1.259 128 S CB -0.511 62.688 63.200 -0.002 0.000 1.130 128 S HN 0.813 nan 8.310 nan 0.000 0.444 129 K N 1.077 121.478 120.400 0.001 0.000 3.193 129 K HA -0.209 4.111 4.320 -0.000 0.000 0.294 129 K C -0.037 176.562 176.600 -0.001 0.000 1.185 129 K CA 0.906 57.194 56.287 0.001 0.000 0.866 129 K CB -1.745 30.756 32.500 0.001 0.000 1.227 129 K HN 0.788 nan 8.250 nan 0.000 0.467 134 S N 0.915 116.612 115.700 -0.004 0.000 2.423 134 S HA 0.561 5.031 4.470 -0.000 0.000 0.213 134 S C 0.412 175.010 174.600 -0.004 0.000 1.131 134 S CA 0.685 58.883 58.200 -0.003 0.000 1.155 134 S CB 0.118 63.316 63.200 -0.002 0.000 1.202 134 S HN 1.227 nan 8.310 nan 0.000 0.441 135 G N 3.261 112.060 108.800 -0.003 0.000 2.633 135 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.263 135 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.263 135 G C 0.718 175.615 174.900 -0.004 0.000 1.310 135 G CA -0.052 45.046 45.100 -0.003 0.000 0.914 135 G HN 1.544 nan 8.290 nan 0.000 0.569 136 G N -0.508 108.290 108.800 -0.004 0.000 3.332 136 G HA2 0.444 4.404 3.960 -0.000 0.000 0.242 136 G HA3 0.444 4.404 3.960 -0.000 0.000 0.242 136 G C 0.483 175.378 174.900 -0.008 0.000 1.276 136 G CA 1.225 46.323 45.100 -0.003 0.000 0.988 136 G HN 0.829 nan 8.290 nan 0.000 0.517 137 T N 0.682 115.228 114.554 -0.013 0.000 2.824 137 T HA 0.653 5.003 4.350 -0.000 0.000 0.280 137 T C -0.051 174.631 174.700 -0.031 0.000 0.995 137 T CA -0.126 61.961 62.100 -0.023 0.000 1.009 137 T CB 1.824 70.680 68.868 -0.020 0.000 0.955 137 T HN 0.302 nan 8.240 nan 0.000 0.452 138 A N 2.021 124.810 122.820 -0.053 0.000 2.374 138 A HA 0.922 5.242 4.320 -0.000 0.000 0.317 138 A C -0.615 176.905 177.584 -0.107 0.000 1.094 138 A CA -0.873 51.123 52.037 -0.067 0.000 0.765 138 A CB 1.264 20.224 19.000 -0.068 0.000 1.268 138 A HN 1.015 nan 8.150 nan 0.000 0.438 139 A N 1.115 123.877 122.820 -0.096 0.000 2.355 139 A HA 0.795 5.115 4.320 -0.000 0.000 0.317 139 A C -0.762 176.747 177.584 -0.124 0.000 1.094 139 A CA -0.432 51.538 52.037 -0.112 0.000 0.764 139 A CB 0.670 19.641 19.000 -0.047 0.000 1.230 139 A HN 2.014 nan 8.150 nan 0.000 0.448 140 L N -0.276 120.831 121.223 -0.193 0.000 2.491 140 L HA 1.100 5.440 4.340 -0.000 0.000 0.254 140 L C 0.028 176.823 176.870 -0.125 0.000 1.048 140 L CA -0.004 54.748 54.840 -0.146 0.000 0.855 140 L CB 1.396 43.323 42.059 -0.219 0.000 1.466 140 L HN 1.382 nan 8.230 nan 0.000 0.409 141 G N -1.430 107.421 108.800 0.084 0.000 2.494 141 G HA2 0.561 4.521 3.960 -0.000 0.000 0.308 141 G HA3 0.561 4.521 3.960 -0.000 0.000 0.308 141 G C -2.024 173.162 174.900 0.477 0.000 1.263 141 G CA -0.243 45.047 45.100 0.317 0.000 0.840 141 G HN 0.824 nan 8.290 nan 0.000 0.479 142 c N -0.540 118.327 118.600 0.445 0.000 2.609 142 c HA 0.693 5.263 4.570 -0.000 0.000 0.313 142 c C -0.758 173.452 174.090 0.199 0.000 1.175 142 c CA -0.553 55.929 56.329 0.254 0.000 1.434 142 c CB 0.864 43.425 42.510 0.086 0.000 2.005 142 c HN 0.773 nan 8.230 nan 0.000 0.471 143 L N 4.627 125.955 121.223 0.174 0.000 2.262 143 L HA 0.621 4.960 4.340 -0.000 0.000 0.288 143 L C -0.470 176.462 176.870 0.103 0.000 1.035 143 L CA 0.151 55.097 54.840 0.176 0.000 0.820 143 L CB 1.099 43.304 42.059 0.243 0.000 1.204 143 L HN 0.525 nan 8.230 nan 0.000 0.424 144 V N 5.669 125.640 119.914 0.096 0.000 2.304 144 V HA 0.361 4.480 4.120 -0.000 0.000 0.262 144 V C 0.289 176.481 176.094 0.164 0.000 1.061 144 V CA -0.565 61.759 62.300 0.039 0.000 0.872 144 V CB 0.303 32.121 31.823 -0.008 0.000 1.077 144 V HN 0.707 nan 8.190 nan 0.000 0.480 145 K N 2.901 123.359 120.400 0.096 0.000 2.164 145 K HA 0.418 4.738 4.320 -0.000 0.000 0.258 145 K C -0.473 176.219 176.600 0.153 0.000 0.951 145 K CA -0.542 55.844 56.287 0.166 0.000 0.844 145 K CB 0.880 33.513 32.500 0.221 0.000 1.099 145 K HN 0.624 nan 8.250 nan 0.000 0.435 146 D N 2.291 122.766 120.400 0.125 0.000 2.828 146 D HA -0.225 4.415 4.640 -0.000 0.000 0.241 146 D C -1.187 175.175 176.300 0.103 0.000 1.142 146 D CA 1.222 55.260 54.000 0.063 0.000 0.755 146 D CB -1.323 39.517 40.800 0.068 0.000 1.014 146 D HN 0.486 nan 8.370 nan 0.000 0.420 147 Y N -1.327 119.001 120.300 0.046 0.000 2.630 147 Y HA 0.826 5.376 4.550 -0.000 0.000 0.337 147 Y C -0.820 175.210 175.900 0.217 0.000 1.051 147 Y CA -1.819 56.259 58.100 -0.036 0.000 1.121 147 Y CB 1.573 39.827 38.460 -0.344 0.000 1.299 147 Y HN -0.008 nan 8.280 nan 0.000 0.498 148 F N 2.846 122.903 119.950 0.178 0.000 2.669 148 F HA 0.631 5.158 4.527 -0.000 0.000 0.315 148 F C -3.180 172.872 175.800 0.420 0.000 1.109 148 F CA -1.888 56.293 58.000 0.302 0.000 1.028 148 F CB 2.241 41.346 39.000 0.175 0.000 1.287 148 F HN 0.469 nan 8.300 nan 0.000 0.452 149 P HA 0.282 nan 4.420 nan 0.000 0.325 149 P C -0.943 176.280 177.300 -0.128 0.000 1.298 149 P CA -0.238 62.326 63.100 -0.893 0.000 0.771 149 P CB 1.301 32.237 31.700 -1.273 0.000 1.389 150 E N 0.157 120.097 120.200 -0.433 0.000 2.409 150 E HA 0.199 4.549 4.350 -0.000 0.000 0.257 150 E C -1.703 174.818 176.600 -0.131 0.000 1.150 150 E CA -0.886 55.349 56.400 -0.276 0.000 0.942 150 E CB -0.290 29.116 29.700 -0.490 0.000 0.979 150 E HN 0.420 nan 8.360 nan 0.000 0.447 151 P HA 0.379 nan 4.420 nan 0.000 0.314 151 P C -0.930 176.377 177.300 0.012 0.000 1.306 151 P CA -0.520 62.562 63.100 -0.030 0.000 0.782 151 P CB 1.309 32.975 31.700 -0.057 0.000 1.337 152 V N -1.280 118.587 119.914 -0.078 0.000 3.147 152 V HA 0.693 4.813 4.120 -0.000 0.000 0.306 152 V C -1.146 174.877 176.094 -0.119 0.000 1.209 152 V CA -0.366 61.832 62.300 -0.171 0.000 1.023 152 V CB 2.040 33.533 31.823 -0.549 0.000 1.059 152 V HN 0.979 nan 8.190 nan 0.000 0.435 153 T N 2.005 116.491 114.554 -0.113 0.000 2.893 153 T HA 0.890 5.239 4.350 -0.000 0.000 0.291 153 T C -0.883 173.758 174.700 -0.098 0.000 1.028 153 T CA -0.585 61.467 62.100 -0.080 0.000 0.995 153 T CB 1.662 70.492 68.868 -0.064 0.000 1.051 153 T HN 0.818 nan 8.240 nan 0.000 0.470 163 S N -0.506 115.212 115.700 0.030 0.000 3.445 163 S HA -0.176 4.294 4.470 -0.000 0.000 0.319 163 S C 1.282 175.896 174.600 0.023 0.000 1.209 163 S CA 1.925 60.129 58.200 0.008 0.000 0.934 163 S CB -1.317 61.884 63.200 0.002 0.000 0.999 163 S HN 1.168 nan 8.310 nan 0.000 0.582 164 G N -0.603 108.230 108.800 0.054 0.000 2.195 164 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.224 164 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.224 164 G C 0.830 175.768 174.900 0.063 0.000 0.990 164 G CA 0.863 45.997 45.100 0.057 0.000 0.639 164 G HN 1.616 nan 8.290 nan 0.000 0.514 165 A N -0.811 122.049 122.820 0.067 0.000 2.015 165 A HA 0.527 4.846 4.320 -0.000 0.000 0.219 165 A C 1.213 178.840 177.584 0.071 0.000 1.163 165 A CA 1.753 53.824 52.037 0.055 0.000 0.646 165 A CB 0.015 19.042 19.000 0.044 0.000 0.806 165 A HN 1.380 nan 8.150 nan 0.000 0.448 166 L N 0.542 121.835 121.223 0.117 0.000 2.280 166 L HA 0.538 4.878 4.340 -0.000 0.000 0.287 166 L C 0.708 177.641 176.870 0.106 0.000 1.023 166 L CA 0.929 55.841 54.840 0.119 0.000 0.819 166 L CB 1.546 43.718 42.059 0.189 0.000 1.212 166 L HN 0.257 nan 8.230 nan 0.000 0.420 167 T N -1.343 113.235 114.554 0.040 0.000 3.010 167 T HA 0.231 4.581 4.350 -0.000 0.000 0.253 167 T C 0.661 175.331 174.700 -0.051 0.000 0.939 167 T CA 0.093 62.201 62.100 0.013 0.000 0.910 167 T CB -0.142 68.735 68.868 0.015 0.000 1.226 167 T HN 0.432 nan 8.240 nan 0.000 0.508 168 S N 1.598 117.266 115.700 -0.054 0.000 2.549 168 S HA 0.573 5.043 4.470 -0.000 0.000 0.279 168 S C 0.997 175.511 174.600 -0.144 0.000 1.321 168 S CA 0.363 58.512 58.200 -0.086 0.000 1.054 168 S CB 0.196 63.364 63.200 -0.054 0.000 0.899 168 S HN 1.184 nan 8.310 nan 0.000 0.497 172 H N 1.857 120.883 119.070 -0.074 0.000 3.078 172 H HA 0.491 5.047 4.556 -0.000 0.000 0.319 172 H C -0.705 174.542 175.328 -0.134 0.000 0.995 172 H CA -0.383 55.551 56.048 -0.190 0.000 1.417 172 H CB 2.176 31.774 29.762 -0.273 0.000 1.598 172 H HN 0.594 nan 8.280 nan 0.000 0.515 173 T N 4.964 119.509 114.554 -0.014 0.000 2.756 173 T HA 0.312 4.662 4.350 -0.000 0.000 0.290 173 T C 0.350 175.025 174.700 -0.043 0.000 0.985 173 T CA -0.442 61.710 62.100 0.085 0.000 0.955 173 T CB 0.088 69.019 68.868 0.105 0.000 0.930 173 T HN 0.164 nan 8.240 nan 0.000 0.451 174 F N 3.751 123.778 119.950 0.127 0.000 2.389 174 F HA 0.377 4.904 4.527 -0.000 0.000 0.337 174 F C -1.622 174.237 175.800 0.099 0.000 1.112 174 F CA -2.343 55.716 58.000 0.098 0.000 1.192 174 F CB 0.194 39.245 39.000 0.086 0.000 1.185 174 F HN 0.343 nan 8.300 nan 0.000 0.552 175 P HA 0.086 nan 4.420 nan 0.000 0.267 175 P C -0.858 176.576 177.300 0.223 0.000 1.200 175 P CA -0.156 63.055 63.100 0.186 0.000 0.772 175 P CB 0.459 32.250 31.700 0.151 0.000 0.855 176 A N 2.224 125.171 122.820 0.213 0.000 2.366 176 A HA 0.485 4.805 4.320 -0.000 0.000 0.249 176 A C 0.037 177.761 177.584 0.233 0.000 1.084 176 A CA -0.262 51.928 52.037 0.254 0.000 0.794 176 A CB 0.022 19.208 19.000 0.311 0.000 1.034 176 A HN 0.449 nan 8.150 nan 0.000 0.491 177 V N -0.215 119.821 119.914 0.203 0.000 2.715 177 V HA 0.705 4.825 4.120 -0.000 0.000 0.310 177 V C -0.426 175.721 176.094 0.088 0.000 1.054 177 V CA -1.023 61.359 62.300 0.138 0.000 0.928 177 V CB 1.334 33.204 31.823 0.077 0.000 1.007 177 V HN 0.878 nan 8.190 nan 0.000 0.437 178 L N 3.931 125.159 121.223 0.008 0.000 2.260 178 L HA 0.514 4.853 4.340 -0.000 0.000 0.289 178 L C 0.276 177.056 176.870 -0.150 0.000 1.057 178 L CA 0.379 55.087 54.840 -0.219 0.000 0.811 178 L CB 0.712 42.649 42.059 -0.202 0.000 1.184 178 L HN 0.907 nan 8.230 nan 0.000 0.429 179 Q N 2.187 121.881 119.800 -0.177 0.000 2.317 179 Q HA 0.424 4.764 4.340 -0.000 0.000 0.229 179 Q C 0.544 176.478 176.000 -0.110 0.000 0.984 179 Q CA -0.327 55.411 55.803 -0.108 0.000 0.911 179 Q CB 0.834 29.519 28.738 -0.088 0.000 1.217 179 Q HN 0.845 nan 8.270 nan 0.000 0.501 183 G N 1.453 110.159 108.800 -0.158 0.000 2.175 183 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.244 183 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.244 183 G C -0.166 174.582 174.900 -0.254 0.000 0.982 183 G CA 0.303 45.279 45.100 -0.207 0.000 0.641 183 G HN 0.719 nan 8.290 nan 0.000 0.527 184 L N -0.135 120.952 121.223 -0.227 0.000 2.334 184 L HA 0.706 5.046 4.340 -0.000 0.000 0.272 184 L C 0.481 177.131 176.870 -0.366 0.000 1.020 184 L CA -1.566 53.153 54.840 -0.202 0.000 0.812 184 L CB 1.008 43.013 42.059 -0.091 0.000 1.264 184 L HN 0.071 nan 8.230 nan 0.000 0.439 185 Y N 0.376 120.473 120.300 -0.339 0.000 2.316 185 Y HA 0.487 5.037 4.550 -0.000 0.000 0.324 185 Y C 0.561 176.151 175.900 -0.517 0.000 1.267 185 Y CA 0.020 57.799 58.100 -0.534 0.000 1.311 185 Y CB 1.727 39.600 38.460 -0.978 0.000 1.267 185 Y HN 0.484 nan 8.280 nan 0.000 0.516 186 S N 2.055 117.742 115.700 -0.022 0.000 2.535 186 S HA 0.783 5.253 4.470 -0.000 0.000 0.272 186 S C -1.930 172.817 174.600 0.245 0.000 1.149 186 S CA -0.652 57.641 58.200 0.154 0.000 0.888 186 S CB 0.553 63.810 63.200 0.096 0.000 1.110 186 S HN 0.635 nan 8.310 nan 0.000 0.463 187 L N 1.056 122.459 121.223 0.301 0.000 2.630 187 L HA 1.016 5.356 4.340 -0.000 0.000 0.258 187 L C -0.768 176.237 176.870 0.225 0.000 1.072 187 L CA -0.607 54.390 54.840 0.261 0.000 0.885 187 L CB 1.268 43.507 42.059 0.300 0.000 1.502 187 L HN 0.688 nan 8.230 nan 0.000 0.406 188 S N -0.700 115.149 115.700 0.248 0.000 2.569 188 S HA 0.889 5.358 4.470 -0.000 0.000 0.280 188 S C -0.819 174.008 174.600 0.378 0.000 1.111 188 S CA -0.317 58.034 58.200 0.253 0.000 0.887 188 S CB 1.562 64.861 63.200 0.166 0.000 1.095 188 S HN 1.163 nan 8.310 nan 0.000 0.476 189 S N 0.825 116.748 115.700 0.371 0.000 2.594 189 S HA 0.747 5.217 4.470 -0.000 0.000 0.296 189 S C -0.646 174.258 174.600 0.505 0.000 1.124 189 S CA -0.348 58.126 58.200 0.456 0.000 1.011 189 S CB 0.590 64.053 63.200 0.438 0.000 1.016 189 S HN 1.744 nan 8.310 nan 0.000 0.485 190 V N 2.366 122.501 119.914 0.368 0.000 3.102 190 V HA 1.009 5.129 4.120 -0.000 0.000 0.312 190 V C -0.922 175.084 176.094 -0.148 0.000 1.135 190 V CA -0.687 61.691 62.300 0.131 0.000 1.022 190 V CB 1.585 33.522 31.823 0.190 0.000 1.056 190 V HN 0.772 nan 8.190 nan 0.000 0.436 191 V N 1.988 121.661 119.914 -0.401 0.000 2.851 191 V HA 0.790 4.910 4.120 -0.000 0.000 0.307 191 V C -0.118 175.757 176.094 -0.366 0.000 1.129 191 V CA 0.521 62.527 62.300 -0.491 0.000 0.932 191 V CB 2.585 33.884 31.823 -0.873 0.000 1.024 191 V HN 1.465 nan 8.190 nan 0.000 0.426 192 T N 3.912 118.318 114.554 -0.247 0.000 2.875 192 T HA 0.842 5.192 4.350 -0.000 0.000 0.284 192 T C -0.316 174.263 174.700 -0.201 0.000 0.995 192 T CA -0.199 61.794 62.100 -0.179 0.000 1.060 192 T CB 1.454 70.273 68.868 -0.082 0.000 0.967 192 T HN 1.599 nan 8.240 nan 0.000 0.476 193 V N -1.519 118.284 119.914 -0.184 0.000 3.206 193 V HA 0.782 4.902 4.120 -0.000 0.000 0.305 193 V C -3.320 172.733 176.094 -0.068 0.000 1.257 193 V CA -3.243 58.977 62.300 -0.135 0.000 1.057 193 V CB 1.398 33.097 31.823 -0.207 0.000 1.075 193 V HN 0.627 nan 8.190 nan 0.000 0.443 194 P HA 0.236 nan 4.420 nan 0.000 0.271 194 P C 0.950 178.252 177.300 0.003 0.000 1.216 194 P CA 0.489 63.587 63.100 -0.003 0.000 0.771 194 P CB 1.059 32.769 31.700 0.015 0.000 0.864 195 S N 1.304 117.003 115.700 -0.003 0.000 2.419 195 S HA -0.175 4.295 4.470 -0.000 0.000 0.233 195 S C 1.759 176.373 174.600 0.023 0.000 1.016 195 S CA 1.500 59.702 58.200 0.003 0.000 0.974 195 S CB -1.327 61.873 63.200 -0.001 0.000 0.786 195 S HN 0.517 nan 8.310 nan 0.000 0.492 196 S N 2.204 117.919 115.700 0.025 0.000 2.474 196 S HA -0.057 4.413 4.470 -0.000 0.000 0.235 196 S C 1.805 176.433 174.600 0.047 0.000 0.997 196 S CA 0.864 59.082 58.200 0.030 0.000 0.949 196 S CB -0.823 62.390 63.200 0.022 0.000 0.766 196 S HN 0.780 nan 8.310 nan 0.000 0.517 197 S N 1.129 116.872 115.700 0.071 0.000 2.593 197 S HA 0.294 4.764 4.470 -0.000 0.000 0.217 197 S C 1.559 176.258 174.600 0.165 0.000 0.966 197 S CA -0.197 58.067 58.200 0.108 0.000 0.914 197 S CB -0.674 62.616 63.200 0.151 0.000 0.776 197 S HN 0.494 nan 8.310 nan 0.000 0.523 198 L N 1.106 122.414 121.223 0.140 0.000 2.191 198 L HA 0.034 4.374 4.340 -0.000 0.000 0.212 198 L C 2.621 179.560 176.870 0.115 0.000 1.103 198 L CA 1.277 56.210 54.840 0.155 0.000 0.769 198 L CB -0.816 41.292 42.059 0.082 0.000 0.908 198 L HN 0.571 nan 8.230 nan 0.000 0.438 199 G N -1.099 107.745 108.800 0.074 0.000 2.777 199 G HA2 0.001 3.961 3.960 -0.000 0.000 0.211 199 G HA3 0.001 3.961 3.960 -0.000 0.000 0.211 199 G C 0.694 175.615 174.900 0.035 0.000 1.149 199 G CA 0.735 45.865 45.100 0.050 0.000 0.785 199 G HN 0.410 nan 8.290 nan 0.000 0.536 206 Y N 2.346 122.726 120.300 0.134 0.000 2.338 206 Y HA 0.706 5.256 4.550 -0.000 0.000 0.328 206 Y C 0.050 176.133 175.900 0.305 0.000 0.965 206 Y CA -1.342 56.905 58.100 0.245 0.000 1.208 206 Y CB 1.430 40.017 38.460 0.211 0.000 1.132 206 Y HN 0.705 nan 8.280 nan 0.000 0.469 207 I N 4.047 124.855 120.570 0.396 0.000 2.436 207 I HA 0.396 4.565 4.170 -0.000 0.000 0.289 207 I C -0.517 175.531 176.117 -0.115 0.000 1.010 207 I CA -0.926 60.459 61.300 0.141 0.000 1.098 207 I CB 1.234 39.264 38.000 0.050 0.000 1.266 207 I HN 0.612 nan 8.210 nan 0.000 0.434 208 c N 2.883 121.158 118.600 -0.542 0.000 2.319 208 c HA 0.590 5.160 4.570 -0.000 0.000 0.335 208 c C -0.190 173.583 174.090 -0.529 0.000 1.274 208 c CA -0.868 54.797 56.329 -1.106 0.000 1.806 208 c CB -0.361 41.162 42.510 -1.645 0.000 2.329 208 c HN 0.793 nan 8.230 nan 0.000 0.524 209 N N 2.102 120.539 118.700 -0.439 0.000 2.457 209 N HA 0.548 5.288 4.740 -0.000 0.000 0.250 209 N C -0.885 174.481 175.510 -0.240 0.000 0.982 209 N CA -0.429 52.470 53.050 -0.251 0.000 0.941 209 N CB 1.582 39.969 38.487 -0.166 0.000 1.120 209 N HN 0.650 nan 8.380 nan 0.000 0.505 210 V N 2.193 121.986 119.914 -0.202 0.000 2.398 210 V HA 0.425 4.545 4.120 -0.000 0.000 0.286 210 V C -0.230 175.785 176.094 -0.131 0.000 1.026 210 V CA -0.817 61.376 62.300 -0.179 0.000 0.868 210 V CB 1.358 33.068 31.823 -0.190 0.000 0.982 210 V HN 0.724 nan 8.190 nan 0.000 0.443 211 N N 2.919 121.549 118.700 -0.117 0.000 2.410 211 N HA 0.272 5.012 4.740 -0.000 0.000 0.287 211 N C -1.364 174.114 175.510 -0.053 0.000 1.044 211 N CA -0.421 52.582 53.050 -0.079 0.000 0.881 211 N CB 1.686 40.126 38.487 -0.077 0.000 1.405 211 N HN 0.915 nan 8.380 nan 0.000 0.490 212 H N 3.676 122.658 119.070 -0.147 0.000 2.736 212 H HA 0.133 4.689 4.556 -0.000 0.000 0.271 212 H C 0.653 175.928 175.328 -0.088 0.000 1.184 212 H CA -0.226 55.732 56.048 -0.149 0.000 1.378 212 H CB 1.103 30.770 29.762 -0.159 0.000 1.428 212 H HN 0.650 nan 8.280 nan 0.000 0.500 213 K N 4.089 124.323 120.400 -0.277 0.000 2.074 213 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 213 K C -1.004 175.421 176.600 -0.291 0.000 1.048 213 K CA 1.427 57.577 56.287 -0.229 0.000 0.926 213 K CB -0.377 32.019 32.500 -0.173 0.000 0.713 213 K HN 0.418 nan 8.250 nan 0.000 0.444 214 P HA -0.168 nan 4.420 nan 0.000 0.217 214 P C 0.714 177.910 177.300 -0.173 0.000 1.148 214 P CA 1.787 64.671 63.100 -0.361 0.000 0.834 214 P CB 0.076 31.479 31.700 -0.495 0.000 0.783 215 S N -3.720 111.901 115.700 -0.133 0.000 2.593 215 S HA 0.198 4.668 4.470 -0.000 0.000 0.236 215 S C 0.393 175.013 174.600 0.033 0.000 0.991 215 S CA -0.422 57.822 58.200 0.072 0.000 0.963 215 S CB -1.038 62.323 63.200 0.270 0.000 0.865 215 S HN -0.046 nan 8.310 nan 0.000 0.488 216 N N 1.350 120.032 118.700 -0.031 0.000 2.688 216 N HA -0.128 4.612 4.740 -0.000 0.000 0.258 216 N C -1.188 174.323 175.510 0.001 0.000 1.016 216 N CA 1.214 54.250 53.050 -0.025 0.000 0.747 216 N CB -1.466 37.011 38.487 -0.017 0.000 0.895 216 N HN 0.505 nan 8.380 nan 0.000 0.543 217 T N 1.021 115.585 114.554 0.017 0.000 2.792 217 T HA 0.454 4.804 4.350 -0.000 0.000 0.280 217 T C 0.042 174.736 174.700 -0.010 0.000 0.990 217 T CA -0.566 61.547 62.100 0.021 0.000 0.960 217 T CB 1.650 70.555 68.868 0.060 0.000 0.939 217 T HN 0.036 nan 8.240 nan 0.000 0.439 218 K N 2.385 122.768 120.400 -0.028 0.000 2.397 218 K HA 0.750 5.070 4.320 -0.000 0.000 0.253 218 K C -1.401 175.165 176.600 -0.057 0.000 0.932 218 K CA -0.768 55.490 56.287 -0.048 0.000 0.795 218 K CB 2.394 34.868 32.500 -0.044 0.000 1.159 218 K HN 0.292 nan 8.250 nan 0.000 0.424 219 V N 2.169 122.035 119.914 -0.080 0.000 2.841 219 V HA 0.314 4.434 4.120 -0.000 0.000 0.310 219 V C -1.296 174.735 176.094 -0.105 0.000 1.090 219 V CA -0.939 61.309 62.300 -0.086 0.000 0.930 219 V CB 2.337 34.099 31.823 -0.101 0.000 1.014 219 V HN 0.728 nan 8.190 nan 0.000 0.425 220 D N 3.174 123.522 120.400 -0.087 0.000 2.471 220 D HA 0.389 5.029 4.640 -0.000 0.000 0.245 220 D C -0.649 175.607 176.300 -0.074 0.000 1.116 220 D CA -0.529 53.415 54.000 -0.094 0.000 0.853 220 D CB 2.302 43.063 40.800 -0.066 0.000 1.123 220 D HN 0.391 nan 8.370 nan 0.000 0.540 221 K N 2.184 122.526 120.400 -0.096 0.000 2.307 221 K HA 0.252 4.572 4.320 -0.000 0.000 0.263 221 K C -0.161 176.439 176.600 0.000 0.000 0.973 221 K CA -0.711 55.549 56.287 -0.045 0.000 0.846 221 K CB 1.437 33.905 32.500 -0.052 0.000 1.100 221 K HN 0.138 nan 8.250 nan 0.000 0.438 226 E N 4.173 124.463 120.200 0.151 0.000 2.263 226 E HA 0.664 5.014 4.350 -0.000 0.000 0.264 226 E C -2.510 174.149 176.600 0.099 0.000 0.923 226 E CA -1.885 54.591 56.400 0.127 0.000 0.802 226 E CB 2.370 32.128 29.700 0.097 0.000 1.228 226 E HN 0.455 nan 8.360 nan 0.000 0.417 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.137 63.100 0.062 0.000 0.800 227 P CB 0.000 31.735 31.700 0.058 0.000 0.726