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 2b0s_1_H DATA FIRST_RESID 1 DATA SEQUENCE EIQLEQSGAE VKKSGESLKI ScQTSGYSFS DYWIGWVRQM PGKGLEWMGI DATA SEQUENCE FPGDSDSRYS PSFEGQVTMS ADRSTNTAHL QLKPSDTALY YcARLGGDYF DATA SEQUENCE DFWGQGTLVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPKS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.502 176.600 -0.164 0.000 1.382 1 E CA 0.000 56.348 56.400 -0.086 0.000 0.976 1 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 2 I N 3.689 124.035 120.570 -0.372 0.000 2.371 2 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 2 I C 0.026 175.932 176.117 -0.352 0.000 1.028 2 I CA -0.009 60.974 61.300 -0.529 0.000 1.345 2 I CB 1.234 38.486 38.000 -1.245 0.000 1.407 2 I HN 0.416 nan 8.210 nan 0.000 0.501 3 Q N 6.481 126.206 119.800 -0.126 0.000 2.345 3 Q HA 0.610 4.950 4.340 -0.000 0.000 0.275 3 Q C -1.498 174.534 176.000 0.053 0.000 1.063 3 Q CA -0.824 54.981 55.803 0.002 0.000 0.819 3 Q CB 3.347 32.094 28.738 0.015 0.000 1.356 3 Q HN 0.515 nan 8.270 nan 0.000 0.418 4 L N 1.645 122.928 121.223 0.100 0.000 2.322 4 L HA 0.576 4.916 4.340 -0.000 0.000 0.281 4 L C -0.538 176.380 176.870 0.080 0.000 1.014 4 L CA -0.798 54.095 54.840 0.088 0.000 0.815 4 L CB 1.715 43.826 42.059 0.087 0.000 1.247 4 L HN 0.623 nan 8.230 nan 0.000 0.421 5 E N 2.780 123.011 120.200 0.052 0.000 2.155 5 E HA 0.319 4.669 4.350 -0.000 0.000 0.264 5 E C -1.109 175.525 176.600 0.056 0.000 0.886 5 E CA -0.379 56.055 56.400 0.056 0.000 0.752 5 E CB 1.422 31.144 29.700 0.037 0.000 1.133 5 E HN 0.459 nan 8.360 nan 0.000 0.414 6 Q N 1.762 121.610 119.800 0.080 0.000 2.221 6 Q HA 0.444 4.784 4.340 -0.000 0.000 0.242 6 Q C -0.120 175.931 176.000 0.086 0.000 0.940 6 Q CA -0.851 55.010 55.803 0.097 0.000 0.896 6 Q CB 1.468 30.281 28.738 0.124 0.000 1.226 6 Q HN 0.763 nan 8.270 nan 0.000 0.463 7 S N -0.221 115.537 115.700 0.097 0.000 2.624 7 S HA 0.483 4.953 4.470 -0.000 0.000 0.263 7 S C 0.427 175.070 174.600 0.071 0.000 1.287 7 S CA -0.622 57.624 58.200 0.077 0.000 0.990 7 S CB 0.699 63.948 63.200 0.082 0.000 0.950 7 S HN 0.694 nan 8.310 nan 0.000 0.561 8 G N -0.463 108.371 108.800 0.056 0.000 2.562 8 G HA2 0.532 4.492 3.960 -0.000 0.000 0.275 8 G HA3 0.532 4.492 3.960 -0.000 0.000 0.275 8 G C 0.223 175.155 174.900 0.053 0.000 1.196 8 G CA -0.611 44.520 45.100 0.051 0.000 0.908 8 G HN 1.249 nan 8.290 nan 0.000 0.524 9 A N 0.238 123.088 122.820 0.050 0.000 2.609 9 A HA 0.318 4.638 4.320 -0.000 0.000 0.232 9 A C 0.351 177.965 177.584 0.049 0.000 1.041 9 A CA 0.633 52.702 52.037 0.053 0.000 0.753 9 A CB 0.056 19.084 19.000 0.047 0.000 0.966 9 A HN 0.547 nan 8.150 nan 0.000 0.510 10 E N 1.245 121.478 120.200 0.056 0.000 2.234 10 E HA 0.468 4.818 4.350 -0.000 0.000 0.266 10 E C -1.453 175.181 176.600 0.056 0.000 0.877 10 E CA -0.640 55.789 56.400 0.048 0.000 0.758 10 E CB 1.992 31.715 29.700 0.037 0.000 1.170 10 E HN 0.299 nan 8.360 nan 0.000 0.415 11 V N 4.158 124.103 119.914 0.052 0.000 2.326 11 V HA 0.326 4.446 4.120 -0.000 0.000 0.281 11 V C -0.156 175.970 176.094 0.053 0.000 1.015 11 V CA -0.713 61.624 62.300 0.061 0.000 0.823 11 V CB 1.025 32.886 31.823 0.064 0.000 1.009 11 V HN 0.398 nan 8.190 nan 0.000 0.436 12 K N 3.434 123.866 120.400 0.053 0.000 2.340 12 K HA 0.641 4.960 4.320 -0.000 0.000 0.244 12 K C -0.712 175.914 176.600 0.043 0.000 0.973 12 K CA -0.931 55.380 56.287 0.039 0.000 0.828 12 K CB 2.733 35.246 32.500 0.022 0.000 1.226 12 K HN 0.440 nan 8.250 nan 0.000 0.437 13 K N 0.649 121.068 120.400 0.031 0.000 2.143 13 K HA 0.213 4.533 4.320 -0.000 0.000 0.272 13 K C 0.161 176.763 176.600 0.004 0.000 1.001 13 K CA -0.361 55.939 56.287 0.022 0.000 0.915 13 K CB 1.355 33.868 32.500 0.022 0.000 1.047 13 K HN 0.438 nan 8.250 nan 0.000 0.458 14 S N 0.785 116.480 115.700 -0.008 0.000 2.546 14 S HA 0.199 4.669 4.470 -0.000 0.000 0.290 14 S C 1.148 175.737 174.600 -0.017 0.000 1.290 14 S CA 1.363 59.553 58.200 -0.017 0.000 1.069 14 S CB -0.165 63.016 63.200 -0.032 0.000 0.846 14 S HN 0.857 nan 8.310 nan 0.000 0.495 15 G N 3.719 112.508 108.800 -0.018 0.000 2.254 15 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.225 15 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.225 15 G C -0.127 174.761 174.900 -0.020 0.000 1.003 15 G CA 0.026 45.114 45.100 -0.020 0.000 0.622 15 G HN 0.683 nan 8.290 nan 0.000 0.507 16 E N 1.351 121.541 120.200 -0.016 0.000 2.398 16 E HA 0.472 4.822 4.350 -0.000 0.000 0.263 16 E C 0.166 176.749 176.600 -0.027 0.000 1.046 16 E CA 0.292 56.681 56.400 -0.018 0.000 0.908 16 E CB 0.743 30.437 29.700 -0.010 0.000 0.963 16 E HN 0.297 nan 8.360 nan 0.000 0.431 17 S N 1.575 117.255 115.700 -0.033 0.000 2.610 17 S HA 0.497 4.967 4.470 -0.000 0.000 0.273 17 S C -0.553 174.016 174.600 -0.052 0.000 1.274 17 S CA -0.676 57.496 58.200 -0.047 0.000 1.023 17 S CB 0.777 63.947 63.200 -0.049 0.000 0.962 17 S HN 0.347 nan 8.310 nan 0.000 0.523 18 L N 1.935 123.114 121.223 -0.072 0.000 2.565 18 L HA 0.506 4.846 4.340 -0.000 0.000 0.261 18 L C -1.250 175.551 176.870 -0.114 0.000 0.932 18 L CA -0.274 54.519 54.840 -0.079 0.000 0.878 18 L CB 1.697 43.712 42.059 -0.074 0.000 1.333 18 L HN 0.638 nan 8.230 nan 0.000 0.409 19 K N 6.304 126.642 120.400 -0.104 0.000 2.394 19 K HA 0.623 4.943 4.320 -0.000 0.000 0.260 19 K C -0.852 175.715 176.600 -0.055 0.000 0.967 19 K CA -0.690 55.526 56.287 -0.119 0.000 0.855 19 K CB 1.035 33.441 32.500 -0.156 0.000 1.101 19 K HN 0.761 nan 8.250 nan 0.000 0.433 20 I N -0.094 120.435 120.570 -0.069 0.000 2.664 20 I HA 0.508 4.678 4.170 -0.000 0.000 0.308 20 I C -0.611 175.597 176.117 0.152 0.000 0.984 20 I CA -0.508 60.805 61.300 0.022 0.000 1.213 20 I CB 2.029 40.020 38.000 -0.016 0.000 1.379 20 I HN 0.350 nan 8.210 nan 0.000 0.501 21 S N 2.912 118.738 115.700 0.210 0.000 2.568 21 S HA 0.548 5.018 4.470 -0.000 0.000 0.293 21 S C -1.285 173.435 174.600 0.200 0.000 1.089 21 S CA -0.597 57.725 58.200 0.204 0.000 0.945 21 S CB 1.735 65.024 63.200 0.148 0.000 1.077 21 S HN 0.833 nan 8.310 nan 0.000 0.485 22 c N 2.999 121.678 118.600 0.132 0.000 2.407 22 c HA 0.557 5.127 4.570 -0.000 0.000 0.328 22 c C -0.457 173.627 174.090 -0.010 0.000 1.137 22 c CA -0.338 56.026 56.329 0.057 0.000 1.390 22 c CB -0.075 42.419 42.510 -0.028 0.000 1.989 22 c HN 0.974 nan 8.230 nan 0.000 0.432 23 Q N 3.708 123.492 119.800 -0.028 0.000 2.257 23 Q HA 0.619 4.959 4.340 -0.000 0.000 0.255 23 Q C 0.158 176.127 176.000 -0.051 0.000 0.920 23 Q CA -0.017 55.733 55.803 -0.088 0.000 0.927 23 Q CB 1.354 30.040 28.738 -0.088 0.000 1.229 23 Q HN 0.847 nan 8.270 nan 0.000 0.433 24 T N 0.107 114.611 114.554 -0.085 0.000 2.895 24 T HA 0.704 5.054 4.350 -0.000 0.000 0.283 24 T C -0.315 174.315 174.700 -0.116 0.000 1.014 24 T CA -0.713 61.377 62.100 -0.017 0.000 1.037 24 T CB 1.769 70.705 68.868 0.113 0.000 1.006 24 T HN 0.363 nan 8.240 nan 0.000 0.468 25 S N 0.094 115.753 115.700 -0.069 0.000 2.547 25 S HA 0.723 5.193 4.470 -0.000 0.000 0.281 25 S C 0.810 175.375 174.600 -0.058 0.000 1.118 25 S CA 0.024 58.171 58.200 -0.088 0.000 0.947 25 S CB 1.320 64.488 63.200 -0.054 0.000 1.053 25 S HN 1.831 nan 8.310 nan 0.000 0.482 26 G N 1.597 110.351 108.800 -0.076 0.000 2.144 26 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 26 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 26 G C -0.394 174.552 174.900 0.077 0.000 0.988 26 G CA 0.673 45.758 45.100 -0.024 0.000 0.659 26 G HN 1.366 nan 8.290 nan 0.000 0.522 27 Y N -2.388 117.866 120.300 -0.077 0.000 2.750 27 Y HA 0.743 5.293 4.550 -0.000 0.000 0.335 27 Y C -0.104 175.828 175.900 0.054 0.000 1.252 27 Y CA -0.797 57.281 58.100 -0.037 0.000 1.064 27 Y CB 0.609 38.983 38.460 -0.143 0.000 1.321 27 Y HN 0.535 nan 8.280 nan 0.000 0.451 28 S N 2.217 118.014 115.700 0.162 0.000 2.437 28 S HA 0.069 4.538 4.470 -0.000 0.000 0.304 28 S C 0.710 175.354 174.600 0.074 0.000 1.167 28 S CA -0.326 57.931 58.200 0.095 0.000 1.106 28 S CB -0.769 62.528 63.200 0.161 0.000 1.099 28 S HN 0.655 nan 8.310 nan 0.000 0.524 29 F N 5.040 124.796 119.950 -0.322 0.000 2.115 29 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 29 F C 2.307 178.138 175.800 0.052 0.000 1.092 29 F CA 2.271 60.133 58.000 -0.230 0.000 1.245 29 F CB -0.719 38.157 39.000 -0.208 0.000 0.995 29 F HN 0.618 nan 8.300 nan 0.000 0.481 30 S N -0.211 115.479 115.700 -0.016 0.000 2.419 30 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 30 S C 1.365 175.873 174.600 -0.154 0.000 1.016 30 S CA 1.391 59.512 58.200 -0.132 0.000 0.974 30 S CB -0.382 62.803 63.200 -0.026 0.000 0.786 30 S HN 0.463 nan 8.310 nan 0.000 0.492 31 D N -0.621 119.772 120.400 -0.012 0.000 2.348 31 D HA 0.151 4.791 4.640 -0.000 0.000 0.211 31 D C -0.429 175.706 176.300 -0.276 0.000 0.998 31 D CA 0.538 54.467 54.000 -0.118 0.000 0.873 31 D CB 0.181 40.944 40.800 -0.062 0.000 0.925 31 D HN 0.364 nan 8.370 nan 0.000 0.524 32 Y N -1.112 119.144 120.300 -0.075 0.000 2.499 32 Y HA 0.343 4.893 4.550 -0.000 0.000 0.347 32 Y C -0.261 175.583 175.900 -0.094 0.000 0.987 32 Y CA -1.468 56.599 58.100 -0.056 0.000 1.044 32 Y CB 0.841 39.291 38.460 -0.016 0.000 1.245 32 Y HN -0.218 nan 8.280 nan 0.000 0.461 33 W N 3.489 124.838 121.300 0.082 0.000 2.158 33 W HA 0.358 5.018 4.660 -0.000 0.000 0.339 33 W C -0.546 176.044 176.519 0.119 0.000 1.294 33 W CA -0.053 57.333 57.345 0.069 0.000 1.231 33 W CB 0.294 29.786 29.460 0.054 0.000 1.143 33 W HN 0.083 nan 8.180 nan 0.000 0.571 34 I N 2.451 123.272 120.570 0.419 0.000 2.433 34 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 34 I C 0.584 176.870 176.117 0.282 0.000 1.001 34 I CA -0.660 60.789 61.300 0.248 0.000 1.119 34 I CB 0.834 38.943 38.000 0.181 0.000 1.289 34 I HN 0.511 nan 8.210 nan 0.000 0.438 35 G N 4.886 113.753 108.800 0.111 0.000 2.417 35 G HA2 0.577 4.537 3.960 -0.000 0.000 0.334 35 G HA3 0.577 4.537 3.960 -0.000 0.000 0.334 35 G C -2.011 172.602 174.900 -0.479 0.000 1.150 35 G CA -0.372 44.742 45.100 0.022 0.000 0.923 35 G HN 0.500 nan 8.290 nan 0.000 0.485 36 W N 0.212 121.404 121.300 -0.180 0.000 2.736 36 W HA 0.598 5.258 4.660 -0.000 0.000 0.335 36 W C -0.733 175.648 176.519 -0.229 0.000 1.059 36 W CA -0.684 56.545 57.345 -0.193 0.000 1.226 36 W CB 2.695 32.044 29.460 -0.184 0.000 1.416 36 W HN 0.328 nan 8.180 nan 0.000 0.505 37 V N 3.160 123.166 119.914 0.154 0.000 2.668 37 V HA 0.487 4.607 4.120 -0.000 0.000 0.304 37 V C -0.489 175.719 176.094 0.191 0.000 1.071 37 V CA -1.264 61.116 62.300 0.134 0.000 0.894 37 V CB 1.769 33.697 31.823 0.176 0.000 1.008 37 V HN 0.550 nan 8.190 nan 0.000 0.425 38 R N 3.171 123.710 120.500 0.065 0.000 2.532 38 R HA 0.666 5.006 4.340 -0.000 0.000 0.295 38 R C -0.749 175.542 176.300 -0.016 0.000 0.968 38 R CA -0.542 55.507 56.100 -0.085 0.000 0.916 38 R CB 1.649 31.924 30.300 -0.043 0.000 1.124 38 R HN 0.798 nan 8.270 nan 0.000 0.463 39 Q N 5.229 124.959 119.800 -0.115 0.000 2.337 39 Q HA 0.265 4.605 4.340 -0.000 0.000 0.264 39 Q C -0.907 175.049 176.000 -0.074 0.000 1.007 39 Q CA -0.763 55.028 55.803 -0.020 0.000 0.727 39 Q CB 1.315 30.089 28.738 0.059 0.000 1.256 39 Q HN 0.505 nan 8.270 nan 0.000 0.467 40 M N 3.592 123.180 119.600 -0.020 0.000 2.241 40 M HA 0.333 4.813 4.480 -0.000 0.000 0.335 40 M C -2.163 174.140 176.300 0.005 0.000 1.122 40 M CA -2.119 53.174 55.300 -0.012 0.000 1.164 40 M CB -0.118 32.495 32.600 0.023 0.000 1.459 40 M HN 0.427 nan 8.290 nan 0.000 0.461 41 P HA 0.118 nan 4.420 nan 0.000 0.263 41 P C 0.796 178.115 177.300 0.031 0.000 1.195 41 P CA 0.824 63.938 63.100 0.024 0.000 0.762 41 P CB 0.193 31.912 31.700 0.033 0.000 0.799 42 G N 1.480 110.301 108.800 0.035 0.000 2.168 42 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.263 42 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.263 42 G C 0.225 175.147 174.900 0.036 0.000 0.977 42 G CA 0.177 45.299 45.100 0.037 0.000 0.659 42 G HN 0.507 nan 8.290 nan 0.000 0.533 43 K N -0.137 120.285 120.400 0.036 0.000 2.331 43 K HA 0.740 5.060 4.320 -0.000 0.000 0.238 43 K C 0.781 177.410 176.600 0.048 0.000 1.058 43 K CA -0.137 56.175 56.287 0.042 0.000 0.871 43 K CB 0.591 33.118 32.500 0.045 0.000 1.292 43 K HN 0.386 nan 8.250 nan 0.000 0.470 44 G N 0.194 109.027 108.800 0.056 0.000 2.528 44 G HA2 0.440 4.400 3.960 -0.000 0.000 0.289 44 G HA3 0.440 4.400 3.960 -0.000 0.000 0.289 44 G C -0.163 174.788 174.900 0.085 0.000 1.192 44 G CA -0.770 44.368 45.100 0.063 0.000 0.921 44 G HN 0.319 nan 8.290 nan 0.000 0.512 45 L N 0.066 121.345 121.223 0.094 0.000 2.490 45 L HA 0.237 4.577 4.340 -0.000 0.000 0.274 45 L C 0.588 177.550 176.870 0.153 0.000 1.201 45 L CA 0.437 55.357 54.840 0.133 0.000 0.869 45 L CB 0.426 42.565 42.059 0.133 0.000 1.123 45 L HN 0.550 nan 8.230 nan 0.000 0.484 46 E N 2.229 122.534 120.200 0.175 0.000 2.275 46 E HA 0.159 4.509 4.350 -0.000 0.000 0.270 46 E C -1.608 175.120 176.600 0.214 0.000 0.882 46 E CA -0.847 55.682 56.400 0.216 0.000 0.758 46 E CB 1.373 31.217 29.700 0.239 0.000 1.195 46 E HN 0.463 nan 8.360 nan 0.000 0.419 47 W N 6.400 127.731 121.300 0.051 0.000 2.253 47 W HA 0.159 4.819 4.660 -0.000 0.000 0.322 47 W C 0.219 176.671 176.519 -0.110 0.000 1.342 47 W CA 0.092 57.424 57.345 -0.023 0.000 1.218 47 W CB 0.668 30.147 29.460 0.031 0.000 1.205 47 W HN 0.733 nan 8.180 nan 0.000 0.551 48 M N 4.247 123.353 119.600 -0.823 0.000 2.557 48 M HA 0.342 4.822 4.480 -0.000 0.000 0.262 48 M C 1.089 176.665 176.300 -1.206 0.000 1.168 48 M CA 1.264 55.852 55.300 -1.186 0.000 1.194 48 M CB -0.052 31.955 32.600 -0.988 0.000 1.311 48 M HN 0.549 nan 8.290 nan 0.000 0.489 49 G N 0.655 108.588 108.800 -1.447 0.000 2.321 49 G HA2 0.489 4.449 3.960 -0.000 0.000 0.296 49 G HA3 0.489 4.449 3.960 -0.000 0.000 0.296 49 G C -1.978 172.766 174.900 -0.260 0.000 1.287 49 G CA -0.882 43.529 45.100 -1.150 0.000 0.846 49 G HN 0.336 nan 8.290 nan 0.000 0.508 50 I N -2.946 117.680 120.570 0.094 0.000 2.865 50 I HA 0.931 5.101 4.170 -0.000 0.000 0.302 50 I C -1.092 175.347 176.117 0.536 0.000 1.140 50 I CA -1.096 60.443 61.300 0.397 0.000 1.021 50 I CB 2.528 40.726 38.000 0.330 0.000 1.233 50 I HN 0.584 nan 8.210 nan 0.000 0.427 51 F N 3.834 124.113 119.950 0.548 0.000 3.043 51 F HA 0.743 5.270 4.527 -0.000 0.000 0.357 51 F C -2.495 173.461 175.800 0.261 0.000 1.302 51 F CA -1.522 56.722 58.000 0.407 0.000 1.069 51 F CB 2.016 41.175 39.000 0.265 0.000 1.539 51 F HN 0.286 nan 8.300 nan 0.000 0.505 52 P HA 0.244 nan 4.420 nan 0.000 0.501 52 P C 0.754 177.928 177.300 -0.210 0.000 1.067 52 P CA 0.915 63.882 63.100 -0.223 0.000 2.185 52 P CB 1.160 32.484 31.700 -0.627 0.000 1.236 53 G N 1.785 110.405 108.800 -0.300 0.000 2.469 53 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 53 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 53 G C 0.741 175.538 174.900 -0.172 0.000 1.150 53 G CA 1.842 46.817 45.100 -0.208 0.000 0.763 53 G HN 0.380 nan 8.290 nan 0.000 0.561 54 D N -2.896 117.354 120.400 -0.250 0.000 2.582 54 D HA 0.201 4.841 4.640 -0.000 0.000 0.246 54 D C 0.882 177.053 176.300 -0.214 0.000 1.334 54 D CA 0.412 54.300 54.000 -0.186 0.000 0.805 54 D CB -0.206 40.492 40.800 -0.171 0.000 1.087 54 D HN 0.077 nan 8.370 nan 0.000 0.499 55 S N -0.368 115.128 115.700 -0.340 0.000 3.380 55 S HA -0.208 4.262 4.470 -0.000 0.000 0.300 55 S C 0.217 174.487 174.600 -0.549 0.000 1.255 55 S CA 0.936 58.856 58.200 -0.466 0.000 0.963 55 S CB -1.570 61.634 63.200 0.007 0.000 1.106 55 S HN 0.639 nan 8.310 nan 0.000 0.629 56 D N 1.838 121.940 120.400 -0.496 0.000 2.362 56 D HA 0.490 5.130 4.640 -0.000 0.000 0.238 56 D C 0.348 176.547 176.300 -0.168 0.000 1.212 56 D CA 1.192 55.055 54.000 -0.228 0.000 0.902 56 D CB 0.930 41.626 40.800 -0.174 0.000 1.180 56 D HN 0.560 nan 8.370 nan 0.000 0.445 57 S N 1.101 116.927 115.700 0.209 0.000 2.547 57 S HA 0.619 5.089 4.470 -0.000 0.000 0.270 57 S C -0.865 173.936 174.600 0.335 0.000 1.150 57 S CA -1.088 57.322 58.200 0.350 0.000 0.850 57 S CB 2.237 65.682 63.200 0.409 0.000 1.118 57 S HN 0.502 nan 8.310 nan 0.000 0.461 58 R N 0.946 121.576 120.500 0.216 0.000 2.538 58 R HA 0.560 4.900 4.340 -0.000 0.000 0.292 58 R C -2.096 174.204 176.300 -0.001 0.000 1.008 58 R CA -0.554 55.657 56.100 0.186 0.000 0.896 58 R CB 1.183 31.582 30.300 0.165 0.000 1.187 58 R HN 0.767 nan 8.270 nan 0.000 0.440 59 Y N 1.365 121.692 120.300 0.045 0.000 2.341 59 Y HA 0.265 4.815 4.550 -0.000 0.000 0.337 59 Y C 0.709 176.561 175.900 -0.081 0.000 1.014 59 Y CA -0.160 57.896 58.100 -0.073 0.000 1.111 59 Y CB 2.146 40.621 38.460 0.024 0.000 1.194 59 Y HN 0.508 nan 8.280 nan 0.000 0.462 60 S N 4.277 119.875 115.700 -0.169 0.000 2.558 60 S HA 0.006 4.476 4.470 -0.000 0.000 0.291 60 S C -1.491 173.250 174.600 0.234 0.000 1.306 60 S CA -0.949 57.325 58.200 0.124 0.000 1.056 60 S CB 0.579 63.885 63.200 0.177 0.000 0.836 60 S HN 0.501 nan 8.310 nan 0.000 0.504 61 P HA -0.114 nan 4.420 nan 0.000 0.217 61 P C 1.327 178.662 177.300 0.060 0.000 1.151 61 P CA 1.548 64.722 63.100 0.124 0.000 0.849 61 P CB -0.105 31.659 31.700 0.106 0.000 0.787 62 S N -2.280 113.439 115.700 0.032 0.000 2.453 62 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 62 S C 1.394 175.747 174.600 -0.413 0.000 1.005 62 S CA 0.808 58.886 58.200 -0.205 0.000 0.949 62 S CB -1.102 61.920 63.200 -0.296 0.000 0.774 62 S HN 0.101 nan 8.310 nan 0.000 0.510 63 F N 1.400 121.376 119.950 0.042 0.000 2.714 63 F HA 0.361 4.888 4.527 -0.000 0.000 0.294 63 F C 0.970 176.799 175.800 0.049 0.000 1.120 63 F CA -0.559 57.477 58.000 0.058 0.000 1.398 63 F CB -0.127 38.909 39.000 0.059 0.000 1.120 63 F HN 0.067 nan 8.300 nan 0.000 0.589 64 E N 0.685 120.957 120.200 0.119 0.000 2.585 64 E HA 0.253 4.603 4.350 -0.000 0.000 0.252 64 E C 1.278 177.804 176.600 -0.124 0.000 0.981 64 E CA 0.920 57.270 56.400 -0.084 0.000 0.943 64 E CB -0.023 29.654 29.700 -0.039 0.000 0.923 64 E HN 0.453 nan 8.360 nan 0.000 0.486 65 G N 4.449 113.120 108.800 -0.216 0.000 2.234 65 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 65 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 65 G C 0.853 175.705 174.900 -0.079 0.000 0.987 65 G CA 0.522 45.539 45.100 -0.139 0.000 0.625 65 G HN 0.528 nan 8.290 nan 0.000 0.532 66 Q N -0.677 119.103 119.800 -0.034 0.000 2.402 66 Q HA 0.558 4.898 4.340 -0.000 0.000 0.206 66 Q C 0.884 176.904 176.000 0.033 0.000 0.919 66 Q CA 0.999 56.802 55.803 -0.000 0.000 0.923 66 Q CB 1.035 29.774 28.738 0.002 0.000 1.048 66 Q HN 1.002 nan 8.270 nan 0.000 0.515 67 V N -0.507 119.439 119.914 0.053 0.000 3.225 67 V HA 0.445 4.565 4.120 -0.000 0.000 0.293 67 V C -1.701 174.446 176.094 0.087 0.000 1.405 67 V CA -0.473 61.852 62.300 0.042 0.000 1.038 67 V CB 2.564 34.423 31.823 0.060 0.000 1.123 67 V HN 0.026 nan 8.190 nan 0.000 0.447 68 T N 6.128 120.684 114.554 0.003 0.000 2.847 68 T HA 0.540 4.890 4.350 -0.000 0.000 0.291 68 T C -0.395 174.242 174.700 -0.105 0.000 0.998 68 T CA -0.284 61.841 62.100 0.042 0.000 0.967 68 T CB 1.036 69.888 68.868 -0.026 0.000 0.954 68 T HN 0.602 nan 8.240 nan 0.000 0.441 69 M N 3.299 122.854 119.600 -0.076 0.000 2.185 69 M HA 0.505 4.985 4.480 -0.000 0.000 0.357 69 M C 0.521 176.428 176.300 -0.654 0.000 1.260 69 M CA -0.229 54.839 55.300 -0.387 0.000 1.124 69 M CB 0.891 33.317 32.600 -0.289 0.000 1.600 69 M HN 0.749 nan 8.290 nan 0.000 0.467 70 S N 1.829 117.065 115.700 -0.774 0.000 2.776 70 S HA 0.999 5.469 4.470 -0.000 0.000 0.292 70 S C -1.272 173.021 174.600 -0.511 0.000 1.187 70 S CA -0.813 56.889 58.200 -0.831 0.000 0.834 70 S CB 2.140 65.206 63.200 -0.223 0.000 1.199 70 S HN 0.914 nan 8.310 nan 0.000 0.514 71 A N 0.672 123.479 122.820 -0.022 0.000 2.604 71 A HA 0.715 5.035 4.320 -0.000 0.000 0.295 71 A C -2.251 175.539 177.584 0.343 0.000 1.067 71 A CA -0.624 51.599 52.037 0.311 0.000 0.683 71 A CB 1.424 20.757 19.000 0.554 0.000 1.281 71 A HN 1.030 nan 8.150 nan 0.000 0.407 72 D N 0.471 121.052 120.400 0.300 0.000 2.502 72 D HA 0.355 4.995 4.640 -0.000 0.000 0.249 72 D C 0.304 176.695 176.300 0.152 0.000 1.092 72 D CA -0.733 53.398 54.000 0.217 0.000 0.839 72 D CB 1.270 42.157 40.800 0.144 0.000 1.264 72 D HN 0.516 nan 8.370 nan 0.000 0.511 73 R N 0.770 121.415 120.500 0.241 0.000 2.285 73 R HA -0.076 4.264 4.340 -0.000 0.000 0.213 73 R C 1.691 178.017 176.300 0.044 0.000 1.068 73 R CA 1.014 57.246 56.100 0.221 0.000 1.004 73 R CB -0.094 30.352 30.300 0.243 0.000 0.873 73 R HN 0.594 nan 8.270 nan 0.000 0.467 74 S N -0.228 115.485 115.700 0.021 0.000 2.489 74 S HA -0.064 4.406 4.470 -0.000 0.000 0.228 74 S C 1.635 176.195 174.600 -0.066 0.000 0.995 74 S CA 1.149 59.342 58.200 -0.012 0.000 0.934 74 S CB 0.146 63.349 63.200 0.006 0.000 0.771 74 S HN 0.365 nan 8.310 nan 0.000 0.522 75 T N -2.487 111.991 114.554 -0.127 0.000 3.058 75 T HA 0.332 4.682 4.350 -0.000 0.000 0.278 75 T C 0.145 174.626 174.700 -0.365 0.000 0.974 75 T CA 0.011 62.005 62.100 -0.178 0.000 0.893 75 T CB -0.932 67.872 68.868 -0.106 0.000 1.138 75 T HN 0.457 nan 8.240 nan 0.000 0.529 76 N N 0.957 119.259 118.700 -0.664 0.000 2.754 76 N HA -0.131 4.609 4.740 -0.000 0.000 0.248 76 N C -1.045 173.703 175.510 -1.270 0.000 1.093 76 N CA 0.852 53.044 53.050 -1.430 0.000 0.699 76 N CB -1.698 36.338 38.487 -0.751 0.000 1.016 76 N HN 0.478 nan 8.380 nan 0.000 0.552 77 T N -0.196 113.843 114.554 -0.858 0.000 2.809 77 T HA 0.690 5.040 4.350 -0.000 0.000 0.284 77 T C 0.212 174.747 174.700 -0.275 0.000 0.992 77 T CA -0.378 61.454 62.100 -0.446 0.000 0.957 77 T CB 1.745 70.410 68.868 -0.337 0.000 0.942 77 T HN 0.350 nan 8.240 nan 0.000 0.439 78 A N 3.476 126.281 122.820 -0.025 0.000 2.316 78 A HA 0.727 5.047 4.320 -0.000 0.000 0.284 78 A C -0.594 176.962 177.584 -0.047 0.000 1.115 78 A CA -0.430 51.697 52.037 0.151 0.000 0.812 78 A CB 0.189 19.437 19.000 0.414 0.000 1.064 78 A HN 0.984 nan 8.150 nan 0.000 0.489 79 H N -0.380 118.816 119.070 0.210 0.000 2.821 79 H HA 0.659 5.215 4.556 -0.000 0.000 0.373 79 H C -1.426 173.619 175.328 -0.472 0.000 1.165 79 H CA -0.643 55.379 56.048 -0.043 0.000 1.154 79 H CB 1.829 31.527 29.762 -0.107 0.000 1.765 79 H HN 0.509 nan 8.280 nan 0.000 0.549 80 L N 1.925 122.792 121.223 -0.593 0.000 2.376 80 L HA 0.368 4.708 4.340 -0.000 0.000 0.275 80 L C -1.158 175.445 176.870 -0.444 0.000 0.987 80 L CA -0.187 54.160 54.840 -0.822 0.000 0.828 80 L CB 1.614 42.825 42.059 -1.413 0.000 1.249 80 L HN 0.640 nan 8.230 nan 0.000 0.409 81 Q N 5.136 124.742 119.800 -0.322 0.000 2.333 81 Q HA 0.783 5.123 4.340 -0.000 0.000 0.267 81 Q C -1.608 174.287 176.000 -0.174 0.000 1.012 81 Q CA -0.635 55.038 55.803 -0.218 0.000 0.824 81 Q CB 2.774 31.411 28.738 -0.168 0.000 1.290 81 Q HN 0.564 nan 8.270 nan 0.000 0.449 82 L N 2.053 123.259 121.223 -0.028 0.000 2.526 82 L HA 0.516 4.856 4.340 -0.000 0.000 0.263 82 L C -1.061 175.803 176.870 -0.011 0.000 0.943 82 L CA -0.688 54.142 54.840 -0.018 0.000 0.859 82 L CB 2.338 44.389 42.059 -0.014 0.000 1.313 82 L HN 0.415 nan 8.230 nan 0.000 0.406 83 K N 2.690 123.089 120.400 -0.001 0.000 2.208 83 K HA 0.437 4.757 4.320 -0.000 0.000 0.247 83 K C -1.917 174.687 176.600 0.006 0.000 0.953 83 K CA -1.742 54.542 56.287 -0.005 0.000 0.837 83 K CB 2.085 34.581 32.500 -0.006 0.000 1.131 83 K HN 0.134 nan 8.250 nan 0.000 0.431 84 P HA -0.242 nan 4.420 nan 0.000 0.217 84 P C 0.992 178.299 177.300 0.011 0.000 1.151 84 P CA 1.455 64.549 63.100 -0.009 0.000 0.849 84 P CB 0.126 31.800 31.700 -0.044 0.000 0.787 85 S N -1.891 113.816 115.700 0.010 0.000 2.555 85 S HA -0.088 4.382 4.470 -0.000 0.000 0.230 85 S C 1.326 175.969 174.600 0.071 0.000 0.978 85 S CA 0.802 59.017 58.200 0.025 0.000 0.934 85 S CB -0.919 62.285 63.200 0.007 0.000 0.766 85 S HN 0.109 nan 8.310 nan 0.000 0.533 86 D N 1.794 122.251 120.400 0.095 0.000 2.349 86 D HA 0.056 4.696 4.640 -0.000 0.000 0.224 86 D C -0.110 176.328 176.300 0.230 0.000 1.029 86 D CA 0.428 54.539 54.000 0.186 0.000 0.879 86 D CB -0.139 40.745 40.800 0.141 0.000 0.906 86 D HN 0.332 nan 8.370 nan 0.000 0.528 87 T N 1.528 116.162 114.554 0.132 0.000 2.784 87 T HA 0.442 4.792 4.350 -0.000 0.000 0.291 87 T C 0.227 174.970 174.700 0.072 0.000 0.942 87 T CA 0.005 62.174 62.100 0.115 0.000 1.161 87 T CB 0.718 69.627 68.868 0.070 0.000 0.885 87 T HN 0.138 nan 8.240 nan 0.000 0.534 88 A N 3.414 126.268 122.820 0.057 0.000 2.515 88 A HA 0.620 4.940 4.320 -0.000 0.000 0.292 88 A C -1.803 175.652 177.584 -0.215 0.000 1.065 88 A CA -0.919 51.028 52.037 -0.151 0.000 0.641 88 A CB 0.636 19.407 19.000 -0.383 0.000 1.306 88 A HN 0.642 nan 8.150 nan 0.000 0.441 89 L N 0.778 121.821 121.223 -0.300 0.000 2.276 89 L HA 0.695 5.035 4.340 -0.000 0.000 0.286 89 L C -1.491 175.067 176.870 -0.521 0.000 1.061 89 L CA 0.043 54.702 54.840 -0.300 0.000 0.807 89 L CB 0.118 42.038 42.059 -0.232 0.000 1.177 89 L HN 0.511 nan 8.230 nan 0.000 0.429 90 Y N 4.871 125.111 120.300 -0.101 0.000 2.328 90 Y HA 0.490 5.040 4.550 -0.000 0.000 0.337 90 Y C -0.872 175.006 175.900 -0.038 0.000 0.966 90 Y CA -0.281 57.832 58.100 0.022 0.000 1.136 90 Y CB 1.190 39.725 38.460 0.126 0.000 1.170 90 Y HN 0.452 nan 8.280 nan 0.000 0.470 91 Y N 1.634 122.111 120.300 0.295 0.000 2.387 91 Y HA 0.507 5.057 4.550 -0.000 0.000 0.336 91 Y C 0.061 175.912 175.900 -0.082 0.000 1.067 91 Y CA -1.011 57.198 58.100 0.181 0.000 1.114 91 Y CB 1.492 40.134 38.460 0.305 0.000 1.208 91 Y HN 0.628 nan 8.280 nan 0.000 0.458 92 c N 2.771 121.271 118.600 -0.166 0.000 2.391 92 c HA 0.965 5.535 4.570 -0.000 0.000 0.339 92 c C -0.436 173.324 174.090 -0.549 0.000 1.205 92 c CA -0.260 55.612 56.329 -0.762 0.000 1.937 92 c CB -0.616 41.369 42.510 -0.875 0.000 2.341 92 c HN 0.910 nan 8.230 nan 0.000 0.516 93 A N 5.169 127.567 122.820 -0.703 0.000 2.547 93 A HA 0.709 5.029 4.320 -0.000 0.000 0.297 93 A C -0.871 176.572 177.584 -0.233 0.000 1.056 93 A CA -0.606 51.018 52.037 -0.689 0.000 0.688 93 A CB 0.929 18.944 19.000 -1.642 0.000 1.282 93 A HN 0.983 nan 8.150 nan 0.000 0.400 94 R N 1.334 121.781 120.500 -0.089 0.000 2.438 94 R HA 0.398 4.738 4.340 -0.000 0.000 0.287 94 R C -1.042 175.305 176.300 0.079 0.000 1.077 94 R CA -0.483 55.627 56.100 0.016 0.000 1.034 94 R CB 0.451 30.669 30.300 -0.137 0.000 0.993 94 R HN 0.654 nan 8.270 nan 0.000 0.459 95 L N 5.295 126.564 121.223 0.076 0.000 2.283 95 L HA 0.402 4.742 4.340 -0.000 0.000 0.287 95 L C 0.043 176.907 176.870 -0.011 0.000 1.073 95 L CA 0.773 55.490 54.840 -0.205 0.000 0.822 95 L CB 1.071 42.970 42.059 -0.266 0.000 1.186 95 L HN 0.867 nan 8.230 nan 0.000 0.436 96 G N 1.603 110.340 108.800 -0.104 0.000 3.255 96 G HA2 0.544 4.504 3.960 -0.000 0.000 0.161 96 G HA3 0.544 4.504 3.960 -0.000 0.000 0.161 96 G C 0.387 175.146 174.900 -0.234 0.000 1.173 96 G CA 0.139 45.217 45.100 -0.037 0.000 1.106 96 G HN 1.140 nan 8.290 nan 0.000 0.650 97 G N -0.537 108.046 108.800 -0.360 0.000 2.397 97 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.211 97 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.211 97 G C 0.399 174.730 174.900 -0.949 0.000 1.077 97 G CA 0.864 45.412 45.100 -0.920 0.000 0.649 97 G HN 1.573 nan 8.290 nan 0.000 0.511 98 D N -0.527 119.556 120.400 -0.527 0.000 2.751 98 D HA -0.184 4.456 4.640 -0.000 0.000 0.233 98 D C 0.945 177.112 176.300 -0.222 0.000 1.149 98 D CA 1.467 55.323 54.000 -0.239 0.000 0.682 98 D CB -1.365 39.393 40.800 -0.071 0.000 1.068 98 D HN 0.603 nan 8.370 nan 0.000 0.429 99 Y N -0.720 119.589 120.300 0.014 0.000 2.153 99 Y HA 0.037 4.587 4.550 -0.000 0.000 0.289 99 Y C 1.509 177.410 175.900 0.001 0.000 1.127 99 Y CA 0.379 58.480 58.100 0.001 0.000 1.131 99 Y CB -0.405 38.047 38.460 -0.014 0.000 0.995 99 Y HN 0.046 nan 8.280 nan 0.000 0.505 100 F N 2.886 122.840 119.950 0.006 0.000 2.504 100 F HA 0.009 4.536 4.527 -0.000 0.000 0.365 100 F C 1.101 176.952 175.800 0.086 0.000 1.140 100 F CA -0.495 57.467 58.000 -0.063 0.000 1.077 100 F CB -0.029 38.862 39.000 -0.181 0.000 1.106 100 F HN 0.243 nan 8.300 nan 0.000 0.578 101 D N 1.823 122.271 120.400 0.080 0.000 2.414 101 D HA -0.009 4.631 4.640 -0.000 0.000 0.237 101 D C 0.025 176.218 176.300 -0.178 0.000 0.975 101 D CA 0.513 54.457 54.000 -0.094 0.000 0.917 101 D CB -0.355 40.269 40.800 -0.294 0.000 1.061 101 D HN 0.229 nan 8.370 nan 0.000 0.480 102 F N -0.087 119.920 119.950 0.094 0.000 2.427 102 F HA 0.451 4.978 4.527 -0.000 0.000 0.346 102 F C -0.489 175.374 175.800 0.105 0.000 1.120 102 F CA -1.110 56.969 58.000 0.132 0.000 1.033 102 F CB 1.237 40.237 39.000 -0.000 0.000 1.126 102 F HN -0.182 nan 8.300 nan 0.000 0.462 103 W N 1.570 122.944 121.300 0.124 0.000 2.627 103 W HA 0.661 5.320 4.660 -0.000 0.000 0.339 103 W C 0.423 176.999 176.519 0.095 0.000 1.058 103 W CA -1.176 56.200 57.345 0.052 0.000 1.223 103 W CB 1.262 30.686 29.460 -0.060 0.000 1.389 103 W HN 0.644 nan 8.180 nan 0.000 0.541 104 G N 1.485 110.458 108.800 0.289 0.000 2.634 104 G HA2 0.185 4.145 3.960 -0.000 0.000 0.255 104 G HA3 0.185 4.145 3.960 -0.000 0.000 0.255 104 G C 0.636 175.766 174.900 0.383 0.000 1.205 104 G CA -0.399 44.857 45.100 0.260 0.000 0.884 104 G HN 0.536 nan 8.290 nan 0.000 0.549 105 Q N 0.099 120.063 119.800 0.273 0.000 2.444 105 Q HA 0.245 4.585 4.340 -0.000 0.000 0.206 105 Q C 0.797 176.947 176.000 0.250 0.000 0.948 105 Q CA 0.871 56.836 55.803 0.270 0.000 0.946 105 Q CB -0.308 28.527 28.738 0.162 0.000 1.027 105 Q HN 1.812 nan 8.270 nan 0.000 0.513 106 G N 0.099 109.004 108.800 0.174 0.000 2.675 106 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 106 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 106 G C -1.000 173.875 174.900 -0.040 0.000 1.215 106 G CA -0.294 44.704 45.100 -0.170 0.000 0.777 106 G HN 0.203 nan 8.290 nan 0.000 0.638 107 T N 1.640 116.184 114.554 -0.016 0.000 2.881 107 T HA 0.579 4.929 4.350 -0.000 0.000 0.291 107 T C 0.438 175.194 174.700 0.093 0.000 0.990 107 T CA -0.512 61.633 62.100 0.074 0.000 0.976 107 T CB 1.082 70.037 68.868 0.144 0.000 0.970 107 T HN 0.638 nan 8.240 nan 0.000 0.438 108 L N 3.160 124.422 121.223 0.065 0.000 2.349 108 L HA 0.669 5.009 4.340 -0.000 0.000 0.275 108 L C -0.384 176.561 176.870 0.125 0.000 1.115 108 L CA -0.744 54.142 54.840 0.076 0.000 0.820 108 L CB 0.950 43.036 42.059 0.044 0.000 1.135 108 L HN 0.300 nan 8.230 nan 0.000 0.445 109 V N 2.030 122.048 119.914 0.172 0.000 2.482 109 V HA 0.368 4.488 4.120 -0.000 0.000 0.295 109 V C -0.247 175.933 176.094 0.142 0.000 1.026 109 V CA -0.419 61.983 62.300 0.171 0.000 0.856 109 V CB 1.983 33.954 31.823 0.246 0.000 1.001 109 V HN 0.763 nan 8.190 nan 0.000 0.424 110 T N 4.643 119.260 114.554 0.104 0.000 2.786 110 T HA 0.657 5.007 4.350 -0.000 0.000 0.283 110 T C -0.520 174.231 174.700 0.085 0.000 0.992 110 T CA -0.378 61.780 62.100 0.097 0.000 0.954 110 T CB 1.542 70.469 68.868 0.098 0.000 0.934 110 T HN 0.356 nan 8.240 nan 0.000 0.440 111 V N 2.714 122.673 119.914 0.076 0.000 2.531 111 V HA 0.783 4.903 4.120 -0.000 0.000 0.301 111 V C -0.165 175.951 176.094 0.037 0.000 1.034 111 V CA -0.714 61.617 62.300 0.052 0.000 0.865 111 V CB 1.876 33.723 31.823 0.040 0.000 0.995 111 V HN 0.853 nan 8.190 nan 0.000 0.424 112 S N 2.262 117.980 115.700 0.029 0.000 2.549 112 S HA 0.576 5.046 4.470 -0.000 0.000 0.280 112 S C 0.416 174.972 174.600 -0.075 0.000 1.109 112 S CA 0.112 58.298 58.200 -0.023 0.000 0.905 112 S CB 2.297 65.520 63.200 0.040 0.000 1.081 112 S HN 0.778 nan 8.310 nan 0.000 0.477 113 S N 2.040 117.646 115.700 -0.156 0.000 2.578 113 S HA 0.490 4.960 4.470 -0.000 0.000 0.228 113 S C 0.520 174.970 174.600 -0.249 0.000 1.022 113 S CA 0.255 58.364 58.200 -0.152 0.000 0.967 113 S CB -0.212 62.916 63.200 -0.120 0.000 0.914 113 S HN 0.974 nan 8.310 nan 0.000 0.515 114 A N 1.170 123.698 122.820 -0.488 0.000 2.371 114 A HA 0.694 5.014 4.320 -0.000 0.000 0.257 114 A C 0.228 177.461 177.584 -0.586 0.000 1.089 114 A CA -0.181 51.416 52.037 -0.734 0.000 0.794 114 A CB 0.510 18.628 19.000 -1.471 0.000 1.029 114 A HN 0.407 nan 8.150 nan 0.000 0.488 115 S N -0.278 115.266 115.700 -0.260 0.000 2.638 115 S HA 0.551 5.021 4.470 -0.000 0.000 0.298 115 S C 0.446 175.210 174.600 0.274 0.000 1.111 115 S CA -0.110 58.112 58.200 0.037 0.000 1.027 115 S CB 1.428 64.651 63.200 0.039 0.000 1.064 115 S HN 1.045 nan 8.310 nan 0.000 0.525 116 T N 1.405 116.192 114.554 0.388 0.000 2.902 116 T HA 0.257 4.607 4.350 -0.000 0.000 0.301 116 T C -0.484 174.397 174.700 0.302 0.000 1.012 116 T CA 0.116 62.472 62.100 0.426 0.000 1.151 116 T CB -0.212 68.817 68.868 0.269 0.000 0.946 116 T HN 0.567 nan 8.240 nan 0.000 0.542 117 K N 3.020 123.631 120.400 0.352 0.000 2.525 117 K HA 0.540 4.860 4.320 -0.000 0.000 0.254 117 K C 0.044 176.778 176.600 0.224 0.000 0.934 117 K CA -0.846 55.584 56.287 0.239 0.000 0.802 117 K CB 1.696 34.307 32.500 0.184 0.000 1.295 117 K HN 0.864 nan 8.250 nan 0.000 0.433 118 G N 3.172 112.068 108.800 0.161 0.000 2.507 118 G HA2 0.421 4.381 3.960 -0.000 0.000 0.271 118 G HA3 0.421 4.381 3.960 -0.000 0.000 0.271 118 G C -2.495 172.405 174.900 0.000 0.000 1.189 118 G CA -1.081 44.062 45.100 0.071 0.000 0.859 118 G HN 0.383 nan 8.290 nan 0.000 0.542 119 P HA 0.234 nan 4.420 nan 0.000 0.276 119 P C -0.371 176.909 177.300 -0.033 0.000 1.244 119 P CA -0.351 62.744 63.100 -0.008 0.000 0.801 119 P CB 1.393 33.033 31.700 -0.101 0.000 1.006 120 S N 0.402 116.095 115.700 -0.011 0.000 2.499 120 S HA 0.355 4.825 4.470 -0.000 0.000 0.279 120 S C -0.033 174.398 174.600 -0.280 0.000 1.219 120 S CA -0.545 57.554 58.200 -0.168 0.000 1.062 120 S CB 0.476 63.633 63.200 -0.071 0.000 0.978 120 S HN 0.182 nan 8.310 nan 0.000 0.489 121 V N 4.656 124.285 119.914 -0.474 0.000 2.417 121 V HA 0.553 4.673 4.120 -0.000 0.000 0.291 121 V C -0.952 174.781 176.094 -0.602 0.000 1.024 121 V CA -0.535 61.552 62.300 -0.356 0.000 0.861 121 V CB 0.678 32.365 31.823 -0.226 0.000 0.985 121 V HN 0.745 nan 8.190 nan 0.000 0.436 122 F N 5.522 125.476 119.950 0.007 0.000 2.532 122 F HA 0.623 5.150 4.527 -0.000 0.000 0.321 122 F C -2.271 173.545 175.800 0.027 0.000 1.089 122 F CA -2.697 55.312 58.000 0.016 0.000 0.926 122 F CB 2.285 41.297 39.000 0.019 0.000 1.168 122 F HN 0.285 nan 8.300 nan 0.000 0.459 123 P HA 0.228 nan 4.420 nan 0.000 0.280 123 P C -0.948 176.448 177.300 0.161 0.000 1.244 123 P CA -0.141 63.057 63.100 0.162 0.000 0.784 123 P CB 1.198 32.980 31.700 0.136 0.000 0.913 124 L N 2.764 124.082 121.223 0.159 0.000 2.287 124 L HA 0.423 4.763 4.340 -0.000 0.000 0.280 124 L C 0.944 177.870 176.870 0.093 0.000 1.055 124 L CA -0.830 54.077 54.840 0.112 0.000 0.863 124 L CB 0.618 42.738 42.059 0.101 0.000 1.245 124 L HN 0.376 nan 8.230 nan 0.000 0.432 125 A N 6.238 129.101 122.820 0.072 0.000 2.488 125 A HA 0.441 4.760 4.320 -0.000 0.000 0.249 125 A C -2.083 175.520 177.584 0.031 0.000 1.083 125 A CA -0.975 51.098 52.037 0.060 0.000 0.768 125 A CB -0.384 18.648 19.000 0.052 0.000 1.017 125 A HN 0.415 nan 8.150 nan 0.000 0.496 126 P HA 0.020 nan 4.420 nan 0.000 0.268 126 P C 0.919 178.219 177.300 -0.000 0.000 1.204 126 P CA 0.127 63.223 63.100 -0.007 0.000 0.768 126 P CB 1.153 32.840 31.700 -0.021 0.000 0.842 127 S N 2.344 118.039 115.700 -0.009 0.000 2.448 127 S HA -0.208 4.262 4.470 -0.000 0.000 0.247 127 S C 1.005 175.604 174.600 -0.001 0.000 1.033 127 S CA 1.900 60.096 58.200 -0.006 0.000 1.003 127 S CB -0.509 62.684 63.200 -0.012 0.000 0.786 127 S HN 0.877 nan 8.310 nan 0.000 0.495 128 S N -0.835 114.864 115.700 -0.001 0.000 4.046 128 S HA -0.149 4.321 4.470 -0.000 0.000 0.633 128 S C -0.970 173.634 174.600 0.006 0.000 1.757 128 S CA 0.293 58.498 58.200 0.008 0.000 2.638 128 S CB -1.611 61.597 63.200 0.014 0.000 0.306 128 S HN 0.701 nan 8.310 nan 0.000 1.145 129 K N 1.898 122.304 120.400 0.011 0.000 2.469 129 K HA 0.388 4.708 4.320 -0.000 0.000 0.274 129 K C 0.927 177.532 176.600 0.009 0.000 0.983 129 K CA 0.664 56.958 56.287 0.013 0.000 0.974 129 K CB 0.076 32.588 32.500 0.019 0.000 0.913 129 K HN 0.625 nan 8.250 nan 0.000 0.493 134 S N 1.774 117.473 115.700 -0.001 0.000 2.679 134 S HA 0.244 4.714 4.470 -0.000 0.000 0.233 134 S C 1.623 176.221 174.600 -0.003 0.000 0.951 134 S CA 0.182 58.382 58.200 -0.001 0.000 0.973 134 S CB 0.188 63.388 63.200 -0.000 0.000 0.778 134 S HN 0.846 nan 8.310 nan 0.000 0.477 135 G N 0.774 109.572 108.800 -0.004 0.000 3.262 135 G HA2 0.423 4.383 3.960 -0.000 0.000 0.228 135 G HA3 0.423 4.383 3.960 -0.000 0.000 0.228 135 G C 1.174 176.069 174.900 -0.009 0.000 1.197 135 G CA 0.118 45.214 45.100 -0.006 0.000 0.819 135 G HN 0.617 nan 8.290 nan 0.000 0.531 136 G N 0.160 108.956 108.800 -0.008 0.000 4.236 136 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.222 136 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.222 136 G C 0.873 175.764 174.900 -0.014 0.000 1.354 136 G CA 1.478 46.573 45.100 -0.009 0.000 0.966 136 G HN 1.534 nan 8.290 nan 0.000 0.624 137 T N -1.740 112.801 114.554 -0.022 0.000 2.950 137 T HA 0.901 5.251 4.350 -0.000 0.000 0.288 137 T C -0.264 174.410 174.700 -0.044 0.000 1.035 137 T CA 0.508 62.586 62.100 -0.036 0.000 1.028 137 T CB 2.257 71.102 68.868 -0.040 0.000 1.109 137 T HN 2.014 nan 8.240 nan 0.000 0.514 138 A N 0.460 123.237 122.820 -0.070 0.000 2.414 138 A HA 0.867 5.187 4.320 -0.000 0.000 0.306 138 A C -0.279 177.234 177.584 -0.118 0.000 1.054 138 A CA -0.911 51.078 52.037 -0.079 0.000 0.724 138 A CB 1.266 20.221 19.000 -0.075 0.000 1.267 138 A HN 1.478 nan 8.150 nan 0.000 0.418 139 A N 1.776 124.539 122.820 -0.095 0.000 2.249 139 A HA 0.654 4.974 4.320 -0.000 0.000 0.314 139 A C -0.369 177.150 177.584 -0.108 0.000 1.290 139 A CA -0.339 51.633 52.037 -0.108 0.000 0.893 139 A CB -0.321 18.641 19.000 -0.062 0.000 1.165 139 A HN 1.812 nan 8.150 nan 0.000 0.530 140 L N 0.852 121.973 121.223 -0.170 0.000 2.309 140 L HA 1.109 5.449 4.340 -0.000 0.000 0.261 140 L C 0.136 176.965 176.870 -0.067 0.000 1.021 140 L CA -0.215 54.560 54.840 -0.108 0.000 0.823 140 L CB 1.724 43.696 42.059 -0.145 0.000 1.366 140 L HN 0.925 nan 8.230 nan 0.000 0.423 141 G N -1.155 107.737 108.800 0.154 0.000 2.489 141 G HA2 0.557 4.517 3.960 -0.000 0.000 0.305 141 G HA3 0.557 4.517 3.960 -0.000 0.000 0.305 141 G C -2.022 173.141 174.900 0.439 0.000 1.311 141 G CA -0.442 44.894 45.100 0.394 0.000 0.813 141 G HN 0.813 nan 8.290 nan 0.000 0.480 142 c N -0.344 118.475 118.600 0.364 0.000 2.535 142 c HA 0.673 5.242 4.570 -0.000 0.000 0.319 142 c C -0.459 173.719 174.090 0.146 0.000 1.171 142 c CA -0.593 55.840 56.329 0.174 0.000 1.394 142 c CB 0.664 43.169 42.510 -0.009 0.000 1.990 142 c HN 0.791 nan 8.230 nan 0.000 0.466 143 L N 4.688 126.001 121.223 0.150 0.000 2.265 143 L HA 0.672 5.012 4.340 -0.000 0.000 0.288 143 L C -0.507 176.460 176.870 0.163 0.000 1.058 143 L CA 0.277 55.215 54.840 0.163 0.000 0.809 143 L CB 1.030 43.205 42.059 0.193 0.000 1.179 143 L HN 0.523 nan 8.230 nan 0.000 0.429 144 V N 6.310 126.310 119.914 0.143 0.000 2.293 144 V HA 0.396 4.516 4.120 -0.000 0.000 0.275 144 V C -0.034 176.199 176.094 0.231 0.000 1.021 144 V CA -0.687 61.682 62.300 0.115 0.000 0.815 144 V CB 0.518 32.366 31.823 0.041 0.000 1.025 144 V HN 0.828 nan 8.190 nan 0.000 0.448 145 K N 2.256 122.795 120.400 0.232 0.000 2.207 145 K HA 0.630 4.950 4.320 -0.000 0.000 0.255 145 K C -0.933 175.802 176.600 0.226 0.000 0.941 145 K CA -0.637 55.797 56.287 0.244 0.000 0.825 145 K CB 1.715 34.354 32.500 0.231 0.000 1.119 145 K HN 0.349 nan 8.250 nan 0.000 0.430 146 D N 1.464 121.964 120.400 0.167 0.000 2.990 146 D HA -0.183 4.457 4.640 -0.000 0.000 0.245 146 D C -1.305 175.084 176.300 0.147 0.000 1.120 146 D CA 1.366 55.425 54.000 0.098 0.000 0.838 146 D CB -1.435 39.419 40.800 0.089 0.000 1.000 146 D HN 0.640 nan 8.370 nan 0.000 0.420 147 Y N -1.134 119.210 120.300 0.074 0.000 2.602 147 Y HA 0.831 5.381 4.550 -0.000 0.000 0.342 147 Y C -1.116 174.948 175.900 0.275 0.000 1.029 147 Y CA -1.764 56.338 58.100 0.005 0.000 1.080 147 Y CB 1.660 39.925 38.460 -0.325 0.000 1.284 147 Y HN 0.007 nan 8.280 nan 0.000 0.485 148 F N 3.263 123.357 119.950 0.239 0.000 2.654 148 F HA 0.641 5.168 4.527 -0.000 0.000 0.314 148 F C -3.039 173.023 175.800 0.436 0.000 1.116 148 F CA -2.080 56.118 58.000 0.330 0.000 1.017 148 F CB 2.273 41.385 39.000 0.187 0.000 1.285 148 F HN 0.457 nan 8.300 nan 0.000 0.448 149 P HA 0.219 nan 4.420 nan 0.000 0.306 149 P C -0.886 176.400 177.300 -0.023 0.000 1.309 149 P CA -0.207 62.458 63.100 -0.725 0.000 0.759 149 P CB 0.941 32.108 31.700 -0.887 0.000 1.314 150 E N 0.121 120.164 120.200 -0.262 0.000 2.409 150 E HA 0.188 4.538 4.350 -0.000 0.000 0.257 150 E C -1.711 174.840 176.600 -0.081 0.000 1.150 150 E CA -0.812 55.499 56.400 -0.148 0.000 0.942 150 E CB -0.535 28.951 29.700 -0.357 0.000 0.979 150 E HN 0.447 nan 8.360 nan 0.000 0.447 151 P HA 0.347 nan 4.420 nan 0.000 0.288 151 P C -0.909 176.395 177.300 0.007 0.000 1.297 151 P CA -0.654 62.439 63.100 -0.011 0.000 0.864 151 P CB 1.188 32.863 31.700 -0.042 0.000 1.237 152 V N 0.516 120.384 119.914 -0.078 0.000 2.540 152 V HA 0.398 4.518 4.120 -0.000 0.000 0.302 152 V C 0.407 176.438 176.094 -0.105 0.000 1.035 152 V CA -0.379 61.813 62.300 -0.180 0.000 0.873 152 V CB 1.720 33.216 31.823 -0.545 0.000 0.992 152 V HN 0.810 nan 8.190 nan 0.000 0.428 153 T N 2.612 117.113 114.554 -0.088 0.000 2.907 153 T HA 0.843 5.192 4.350 -0.000 0.000 0.284 153 T C -0.401 174.253 174.700 -0.078 0.000 1.004 153 T CA -0.548 61.516 62.100 -0.061 0.000 1.063 153 T CB 1.784 70.622 68.868 -0.050 0.000 0.992 153 T HN 0.363 nan 8.240 nan 0.000 0.483 163 S N -0.219 115.510 115.700 0.049 0.000 3.581 163 S HA -0.151 4.319 4.470 -0.000 0.000 0.354 163 S C 1.343 175.966 174.600 0.038 0.000 1.059 163 S CA 1.702 59.916 58.200 0.023 0.000 1.060 163 S CB -1.447 61.760 63.200 0.011 0.000 0.908 163 S HN 1.142 nan 8.310 nan 0.000 0.475 164 G N -0.368 108.474 108.800 0.069 0.000 2.199 164 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.254 164 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.254 164 G C 0.930 175.878 174.900 0.079 0.000 0.982 164 G CA 0.898 46.042 45.100 0.074 0.000 0.632 164 G HN 1.727 nan 8.290 nan 0.000 0.529 165 A N -0.862 122.007 122.820 0.080 0.000 2.015 165 A HA 0.471 4.790 4.320 -0.000 0.000 0.219 165 A C 1.281 178.919 177.584 0.089 0.000 1.163 165 A CA 1.765 53.844 52.037 0.070 0.000 0.646 165 A CB 0.016 19.049 19.000 0.055 0.000 0.806 165 A HN 1.365 nan 8.150 nan 0.000 0.448 166 L N 0.691 121.997 121.223 0.139 0.000 2.295 166 L HA 0.444 4.784 4.340 -0.000 0.000 0.281 166 L C 0.952 177.903 176.870 0.134 0.000 1.018 166 L CA 0.724 55.650 54.840 0.143 0.000 0.841 166 L CB 1.378 43.561 42.059 0.206 0.000 1.218 166 L HN 0.258 nan 8.230 nan 0.000 0.424 167 T N -1.388 113.214 114.554 0.079 0.000 2.978 167 T HA 0.190 4.540 4.350 -0.000 0.000 0.248 167 T C 0.759 175.470 174.700 0.018 0.000 1.018 167 T CA 0.116 62.252 62.100 0.061 0.000 1.026 167 T CB -0.114 68.784 68.868 0.049 0.000 1.032 167 T HN 0.446 nan 8.240 nan 0.000 0.485 168 S N 1.986 117.692 115.700 0.009 0.000 2.546 168 S HA 0.480 4.950 4.470 -0.000 0.000 0.290 168 S C 1.120 175.693 174.600 -0.045 0.000 1.262 168 S CA 0.403 58.596 58.200 -0.013 0.000 1.083 168 S CB -0.556 62.641 63.200 -0.005 0.000 0.859 168 S HN 1.174 nan 8.310 nan 0.000 0.495 172 H N 2.295 121.383 119.070 0.031 0.000 3.078 172 H HA 0.583 5.139 4.556 -0.000 0.000 0.319 172 H C -0.793 174.610 175.328 0.125 0.000 0.995 172 H CA -0.230 55.815 56.048 -0.006 0.000 1.417 172 H CB 1.770 31.492 29.762 -0.067 0.000 1.598 172 H HN 0.632 nan 8.280 nan 0.000 0.515 173 T N 6.360 121.142 114.554 0.380 0.000 2.744 173 T HA 0.270 4.620 4.350 -0.000 0.000 0.291 173 T C 0.122 175.009 174.700 0.312 0.000 0.957 173 T CA -0.280 62.037 62.100 0.361 0.000 1.002 173 T CB 0.001 69.019 68.868 0.249 0.000 0.919 173 T HN 0.210 nan 8.240 nan 0.000 0.468 174 F N 3.796 123.836 119.950 0.149 0.000 2.375 174 F HA 0.392 4.919 4.527 -0.000 0.000 0.333 174 F C -1.638 174.234 175.800 0.121 0.000 1.104 174 F CA -2.327 55.732 58.000 0.098 0.000 1.149 174 F CB 0.091 39.081 39.000 -0.016 0.000 1.190 174 F HN 0.357 nan 8.300 nan 0.000 0.533 175 P HA 0.135 nan 4.420 nan 0.000 0.267 175 P C -0.934 176.499 177.300 0.221 0.000 1.200 175 P CA -0.184 63.030 63.100 0.190 0.000 0.772 175 P CB 0.415 32.203 31.700 0.148 0.000 0.855 176 A N 2.650 125.593 122.820 0.205 0.000 2.366 176 A HA 0.324 4.644 4.320 -0.000 0.000 0.249 176 A C -0.124 177.591 177.584 0.218 0.000 1.084 176 A CA -0.360 51.817 52.037 0.234 0.000 0.794 176 A CB 0.282 19.442 19.000 0.267 0.000 1.034 176 A HN 0.442 nan 8.150 nan 0.000 0.491 177 V N 2.617 122.642 119.914 0.186 0.000 2.481 177 V HA 0.456 4.576 4.120 -0.000 0.000 0.286 177 V C -0.535 175.626 176.094 0.111 0.000 1.042 177 V CA -0.647 61.731 62.300 0.131 0.000 0.928 177 V CB 1.231 33.097 31.823 0.072 0.000 0.986 177 V HN 0.828 nan 8.190 nan 0.000 0.462 178 L N 7.331 128.578 121.223 0.040 0.000 2.261 178 L HA 0.462 4.802 4.340 -0.000 0.000 0.289 178 L C 0.221 176.989 176.870 -0.169 0.000 1.059 178 L CA 0.455 55.168 54.840 -0.213 0.000 0.816 178 L CB 1.046 42.983 42.059 -0.204 0.000 1.191 178 L HN 0.763 nan 8.230 nan 0.000 0.431 179 Q N 2.251 121.928 119.800 -0.205 0.000 2.317 179 Q HA 0.416 4.756 4.340 -0.000 0.000 0.229 179 Q C 0.573 176.492 176.000 -0.135 0.000 0.984 179 Q CA -0.333 55.392 55.803 -0.130 0.000 0.911 179 Q CB 0.801 29.472 28.738 -0.112 0.000 1.217 179 Q HN 0.838 nan 8.270 nan 0.000 0.501 183 G N 1.572 110.244 108.800 -0.213 0.000 2.176 183 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.253 183 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.253 183 G C -0.059 174.623 174.900 -0.363 0.000 0.979 183 G CA 0.414 45.338 45.100 -0.293 0.000 0.641 183 G HN 0.728 nan 8.290 nan 0.000 0.530 184 L N -0.432 120.620 121.223 -0.284 0.000 2.399 184 L HA 0.712 5.052 4.340 -0.000 0.000 0.265 184 L C 0.450 177.103 176.870 -0.362 0.000 1.089 184 L CA -1.378 53.333 54.840 -0.215 0.000 0.802 184 L CB 0.788 42.788 42.059 -0.098 0.000 1.180 184 L HN 0.094 nan 8.230 nan 0.000 0.454 185 Y N -0.490 119.611 120.300 -0.333 0.000 2.457 185 Y HA 0.489 5.039 4.550 -0.000 0.000 0.333 185 Y C 0.141 175.761 175.900 -0.466 0.000 1.119 185 Y CA -0.446 57.355 58.100 -0.498 0.000 1.143 185 Y CB 2.105 40.034 38.460 -0.884 0.000 1.230 185 Y HN 0.434 nan 8.280 nan 0.000 0.469 186 S N 2.618 118.327 115.700 0.015 0.000 2.549 186 S HA 0.775 5.245 4.470 -0.000 0.000 0.280 186 S C -1.520 173.232 174.600 0.254 0.000 1.109 186 S CA -0.778 57.532 58.200 0.183 0.000 0.905 186 S CB 1.693 64.967 63.200 0.124 0.000 1.081 186 S HN 0.533 nan 8.310 nan 0.000 0.477 187 L N -0.729 120.683 121.223 0.315 0.000 2.322 187 L HA 1.000 5.340 4.340 -0.000 0.000 0.252 187 L C -0.703 176.277 176.870 0.184 0.000 1.055 187 L CA -0.551 54.435 54.840 0.244 0.000 0.849 187 L CB 1.488 43.713 42.059 0.276 0.000 1.446 187 L HN 0.483 nan 8.230 nan 0.000 0.416 188 S N -0.182 115.619 115.700 0.169 0.000 2.536 188 S HA 0.763 5.233 4.470 -0.000 0.000 0.287 188 S C -0.964 173.790 174.600 0.257 0.000 1.101 188 S CA -0.626 57.660 58.200 0.143 0.000 0.950 188 S CB 1.668 64.870 63.200 0.003 0.000 1.056 188 S HN 0.823 nan 8.310 nan 0.000 0.481 189 S N 1.481 117.354 115.700 0.287 0.000 2.482 189 S HA 0.769 5.239 4.470 -0.000 0.000 0.303 189 S C -0.934 173.936 174.600 0.450 0.000 1.091 189 S CA -0.557 57.899 58.200 0.427 0.000 1.057 189 S CB 1.153 64.637 63.200 0.473 0.000 1.031 189 S HN 0.664 nan 8.310 nan 0.000 0.485 190 V N 5.181 125.311 119.914 0.359 0.000 2.876 190 V HA 0.890 5.010 4.120 -0.000 0.000 0.312 190 V C -1.048 175.011 176.094 -0.058 0.000 1.085 190 V CA -0.467 61.921 62.300 0.146 0.000 0.945 190 V CB 1.930 33.809 31.823 0.094 0.000 1.017 190 V HN 0.728 nan 8.190 nan 0.000 0.428 191 V N 5.162 124.849 119.914 -0.378 0.000 2.680 191 V HA 0.728 4.848 4.120 -0.000 0.000 0.309 191 V C -0.109 175.767 176.094 -0.362 0.000 1.052 191 V CA 0.055 62.057 62.300 -0.497 0.000 0.908 191 V CB 2.519 33.748 31.823 -0.991 0.000 1.001 191 V HN 1.080 nan 8.190 nan 0.000 0.431 192 T N 6.214 120.621 114.554 -0.244 0.000 2.771 192 T HA 0.663 5.013 4.350 -0.000 0.000 0.281 192 T C -0.467 174.112 174.700 -0.202 0.000 0.982 192 T CA -0.154 61.835 62.100 -0.184 0.000 0.978 192 T CB 1.158 69.972 68.868 -0.091 0.000 0.930 192 T HN 1.086 nan 8.240 nan 0.000 0.447 193 V N 1.954 121.738 119.914 -0.216 0.000 3.102 193 V HA 0.831 4.951 4.120 -0.000 0.000 0.312 193 V C -3.069 172.968 176.094 -0.094 0.000 1.135 193 V CA -3.351 58.839 62.300 -0.183 0.000 1.022 193 V CB 1.751 33.358 31.823 -0.360 0.000 1.056 193 V HN 0.470 nan 8.190 nan 0.000 0.436 194 P HA 0.312 nan 4.420 nan 0.000 0.271 194 P C 0.713 178.011 177.300 -0.004 0.000 1.216 194 P CA 0.187 63.281 63.100 -0.010 0.000 0.771 194 P CB 1.066 32.775 31.700 0.015 0.000 0.864 195 S N 1.752 117.447 115.700 -0.008 0.000 2.383 195 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 195 S C 1.821 176.435 174.600 0.023 0.000 1.030 195 S CA 1.870 60.071 58.200 0.001 0.000 1.002 195 S CB -0.873 62.325 63.200 -0.003 0.000 0.829 195 S HN 0.697 nan 8.310 nan 0.000 0.467 196 S N 1.844 117.559 115.700 0.024 0.000 2.500 196 S HA -0.085 4.385 4.470 -0.000 0.000 0.239 196 S C 1.718 176.347 174.600 0.048 0.000 0.989 196 S CA 1.102 59.320 58.200 0.030 0.000 0.951 196 S CB -0.538 62.676 63.200 0.022 0.000 0.759 196 S HN 0.615 nan 8.310 nan 0.000 0.523 197 S N 0.518 116.262 115.700 0.073 0.000 2.524 197 S HA 0.220 4.690 4.470 -0.000 0.000 0.216 197 S C 1.542 176.236 174.600 0.158 0.000 0.987 197 S CA -0.188 58.083 58.200 0.118 0.000 0.909 197 S CB -0.409 62.905 63.200 0.189 0.000 0.781 197 S HN 0.286 nan 8.310 nan 0.000 0.521 198 L N 2.457 123.759 121.223 0.133 0.000 2.083 198 L HA 0.140 4.480 4.340 -0.000 0.000 0.209 198 L C 2.622 179.556 176.870 0.107 0.000 1.083 198 L CA 1.831 56.758 54.840 0.146 0.000 0.752 198 L CB -1.632 40.478 42.059 0.084 0.000 0.899 198 L HN 0.537 nan 8.230 nan 0.000 0.433 199 G N -2.331 106.510 108.800 0.068 0.000 2.464 199 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.217 199 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.217 199 G C 0.881 175.799 174.900 0.031 0.000 1.138 199 G CA 0.588 45.715 45.100 0.045 0.000 0.793 199 G HN 0.373 nan 8.290 nan 0.000 0.539 206 Y N 2.418 122.799 120.300 0.135 0.000 2.328 206 Y HA 0.775 5.325 4.550 -0.000 0.000 0.337 206 Y C 0.153 176.238 175.900 0.309 0.000 0.966 206 Y CA -1.148 57.102 58.100 0.249 0.000 1.136 206 Y CB 1.190 39.778 38.460 0.214 0.000 1.170 206 Y HN 0.493 nan 8.280 nan 0.000 0.470 207 I N 3.862 124.690 120.570 0.431 0.000 2.499 207 I HA 0.368 4.538 4.170 -0.000 0.000 0.288 207 I C -0.767 175.298 176.117 -0.087 0.000 1.048 207 I CA -0.816 60.573 61.300 0.149 0.000 1.062 207 I CB 1.415 39.447 38.000 0.054 0.000 1.238 207 I HN 0.689 nan 8.210 nan 0.000 0.426 208 c N 2.901 121.165 118.600 -0.559 0.000 2.350 208 c HA 0.658 5.228 4.570 -0.000 0.000 0.348 208 c C -0.269 173.515 174.090 -0.510 0.000 1.260 208 c CA -0.752 54.931 56.329 -1.077 0.000 1.966 208 c CB -0.176 41.404 42.510 -1.550 0.000 2.380 208 c HN 0.816 nan 8.230 nan 0.000 0.535 209 N N 1.901 120.349 118.700 -0.419 0.000 2.479 209 N HA 0.575 5.315 4.740 -0.000 0.000 0.261 209 N C -1.084 174.296 175.510 -0.217 0.000 0.979 209 N CA -0.470 52.440 53.050 -0.235 0.000 0.930 209 N CB 1.793 40.192 38.487 -0.148 0.000 1.172 209 N HN 0.637 nan 8.380 nan 0.000 0.499 210 V N 2.006 121.808 119.914 -0.186 0.000 2.435 210 V HA 0.463 4.583 4.120 -0.000 0.000 0.290 210 V C -0.378 175.645 176.094 -0.118 0.000 1.030 210 V CA -0.712 61.490 62.300 -0.163 0.000 0.881 210 V CB 1.518 33.236 31.823 -0.175 0.000 0.983 210 V HN 0.662 nan 8.190 nan 0.000 0.445 211 N N 2.183 120.823 118.700 -0.102 0.000 2.399 211 N HA 0.292 5.032 4.740 -0.000 0.000 0.284 211 N C -1.109 174.375 175.510 -0.043 0.000 1.025 211 N CA -0.440 52.569 53.050 -0.068 0.000 0.885 211 N CB 1.211 39.659 38.487 -0.066 0.000 1.339 211 N HN 0.835 nan 8.380 nan 0.000 0.487 212 H N 3.944 122.928 119.070 -0.145 0.000 2.725 212 H HA 0.235 4.791 4.556 -0.000 0.000 0.283 212 H C 0.401 175.678 175.328 -0.084 0.000 1.110 212 H CA -0.254 55.706 56.048 -0.145 0.000 1.289 212 H CB 0.844 30.512 29.762 -0.157 0.000 1.400 212 H HN 0.525 nan 8.280 nan 0.000 0.493 213 K N 3.209 123.450 120.400 -0.265 0.000 2.057 213 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 213 K C -0.962 175.467 176.600 -0.284 0.000 1.050 213 K CA 0.844 57.000 56.287 -0.218 0.000 0.935 213 K CB -0.666 31.741 32.500 -0.155 0.000 0.715 213 K HN 0.468 nan 8.250 nan 0.000 0.439 214 P HA -0.190 nan 4.420 nan 0.000 0.217 214 P C 1.175 178.358 177.300 -0.194 0.000 1.151 214 P CA 1.679 64.569 63.100 -0.350 0.000 0.849 214 P CB -0.005 31.419 31.700 -0.461 0.000 0.787 215 S N -2.848 112.742 115.700 -0.183 0.000 2.540 215 S HA 0.073 4.543 4.470 -0.000 0.000 0.218 215 S C 0.783 175.401 174.600 0.030 0.000 0.977 215 S CA -0.112 58.123 58.200 0.059 0.000 0.918 215 S CB -1.285 62.100 63.200 0.309 0.000 0.806 215 S HN 0.220 nan 8.310 nan 0.000 0.496 216 N N 0.885 119.568 118.700 -0.029 0.000 2.714 216 N HA -0.150 4.590 4.740 -0.000 0.000 0.252 216 N C -1.293 174.220 175.510 0.005 0.000 1.014 216 N CA 0.732 53.770 53.050 -0.020 0.000 0.735 216 N CB -1.102 37.376 38.487 -0.015 0.000 0.924 216 N HN 0.458 nan 8.380 nan 0.000 0.540 217 T N 1.616 116.188 114.554 0.030 0.000 2.758 217 T HA 0.360 4.710 4.350 -0.000 0.000 0.285 217 T C -0.279 174.418 174.700 -0.005 0.000 0.981 217 T CA -0.298 61.819 62.100 0.028 0.000 0.965 217 T CB 1.439 70.348 68.868 0.067 0.000 0.927 217 T HN 0.137 nan 8.240 nan 0.000 0.448 218 K N 2.439 122.822 120.400 -0.028 0.000 2.502 218 K HA 0.665 4.985 4.320 -0.000 0.000 0.254 218 K C -1.296 175.266 176.600 -0.062 0.000 0.947 218 K CA -0.728 55.530 56.287 -0.048 0.000 0.834 218 K CB 2.212 34.685 32.500 -0.044 0.000 1.112 218 K HN 0.294 nan 8.250 nan 0.000 0.427 219 V N 2.716 122.579 119.914 -0.085 0.000 2.577 219 V HA 0.277 4.397 4.120 -0.000 0.000 0.303 219 V C -1.007 175.017 176.094 -0.116 0.000 1.042 219 V CA -0.977 61.264 62.300 -0.099 0.000 0.872 219 V CB 1.981 33.731 31.823 -0.121 0.000 0.998 219 V HN 0.723 nan 8.190 nan 0.000 0.423 220 D N 3.884 124.224 120.400 -0.101 0.000 2.303 220 D HA 0.445 5.085 4.640 -0.000 0.000 0.236 220 D C -0.453 175.789 176.300 -0.097 0.000 1.068 220 D CA -0.552 53.384 54.000 -0.107 0.000 0.830 220 D CB 2.522 43.276 40.800 -0.076 0.000 1.109 220 D HN 0.304 nan 8.370 nan 0.000 0.496 221 K N 2.029 122.357 120.400 -0.120 0.000 2.450 221 K HA 0.217 4.537 4.320 -0.000 0.000 0.257 221 K C -0.219 176.360 176.600 -0.035 0.000 0.953 221 K CA -0.705 55.532 56.287 -0.082 0.000 0.844 221 K CB 1.625 34.064 32.500 -0.102 0.000 1.103 221 K HN 0.160 nan 8.250 nan 0.000 0.429 226 E N 3.936 124.219 120.200 0.138 0.000 2.349 226 E HA 0.439 4.789 4.350 -0.000 0.000 0.262 226 E C -2.389 174.271 176.600 0.101 0.000 1.088 226 E CA -1.701 54.770 56.400 0.117 0.000 0.899 226 E CB 1.001 30.751 29.700 0.083 0.000 1.044 226 E HN 0.369 nan 8.360 nan 0.000 0.420 227 P HA 0.016 nan 4.420 nan 0.000 0.272 227 P C -0.752 176.578 177.300 0.051 0.000 1.223 227 P CA -0.013 63.125 63.100 0.063 0.000 0.784 227 P CB 0.484 32.219 31.700 0.057 0.000 0.923 228 K N 0.713 121.137 120.400 0.040 0.000 2.336 228 K HA 0.387 4.707 4.320 -0.000 0.000 0.262 228 K C 0.485 177.102 176.600 0.028 0.000 0.992 228 K CA 0.321 56.627 56.287 0.032 0.000 0.927 228 K CB 0.160 32.675 32.500 0.024 0.000 0.956 228 K HN 0.398 nan 8.250 nan 0.000 0.495 229 S N 0.000 115.715 115.700 0.025 0.000 2.498 229 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 229 S CA 0.000 58.212 58.200 0.020 0.000 1.107 229 S CB 0.000 63.213 63.200 0.022 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517