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 2vxt_1_H DATA FIRST_RESID 1 DATA SEQUENCE EIQLQQSGPE LVKPGASVKV ScKASGYSFT DYFIYWVKQS HGKSLEWIGD DATA SEQUENCE IPYNGDTSYN QKFRDKATLT VDQSSTTAFM HLTSEDSAVY FcARGLXXXX DATA SEQUENCE RFWGQGTLVT VSAAKTTPPS VYPLAPGXXX XXXSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR 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 0.000 176.566 176.600 -0.056 0.000 1.382 1 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 1 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 2 I N 3.833 124.312 120.570 -0.152 0.000 2.668 2 I HA 0.005 4.176 4.170 0.002 0.000 0.285 2 I C 0.285 176.334 176.117 -0.112 0.000 1.168 2 I CA 0.966 62.133 61.300 -0.221 0.000 1.424 2 I CB 0.494 38.017 38.000 -0.795 0.000 1.377 2 I HN 0.422 nan 8.210 nan 0.000 0.560 3 Q N 6.861 126.660 119.800 -0.001 0.000 2.345 3 Q HA 0.613 4.954 4.340 0.002 0.000 0.275 3 Q C -1.398 174.643 176.000 0.068 0.000 1.063 3 Q CA -0.832 54.990 55.803 0.032 0.000 0.819 3 Q CB 3.111 31.861 28.738 0.020 0.000 1.356 3 Q HN 0.527 nan 8.270 nan 0.000 0.418 4 L N 2.404 123.671 121.223 0.074 0.000 2.342 4 L HA 0.428 4.770 4.340 0.002 0.000 0.276 4 L C -0.695 176.201 176.870 0.045 0.000 0.997 4 L CA -0.421 54.454 54.840 0.059 0.000 0.838 4 L CB 1.686 43.779 42.059 0.056 0.000 1.224 4 L HN 0.452 nan 8.230 nan 0.000 0.416 5 Q N 3.807 123.617 119.800 0.017 0.000 2.368 5 Q HA 0.382 4.723 4.340 0.002 0.000 0.263 5 Q C -0.965 175.044 176.000 0.015 0.000 1.009 5 Q CA -0.468 55.346 55.803 0.020 0.000 0.818 5 Q CB 2.419 31.161 28.738 0.006 0.000 1.239 5 Q HN 0.534 nan 8.270 nan 0.000 0.464 6 Q N 0.864 120.685 119.800 0.034 0.000 2.227 6 Q HA 0.326 4.667 4.340 0.002 0.000 0.245 6 Q C 0.064 176.095 176.000 0.052 0.000 0.926 6 Q CA -0.513 55.320 55.803 0.050 0.000 0.895 6 Q CB 1.434 30.210 28.738 0.064 0.000 1.230 6 Q HN 0.676 nan 8.270 nan 0.000 0.450 7 S N 0.155 115.898 115.700 0.071 0.000 2.596 7 S HA 0.330 4.802 4.470 0.002 0.000 0.260 7 S C 0.543 175.176 174.600 0.055 0.000 1.336 7 S CA -0.515 57.723 58.200 0.064 0.000 0.993 7 S CB 0.505 63.755 63.200 0.083 0.000 0.923 7 S HN 0.701 nan 8.310 nan 0.000 0.567 8 G N 0.477 109.304 108.800 0.045 0.000 2.616 8 G HA2 0.498 4.459 3.960 0.002 0.000 0.268 8 G HA3 0.498 4.459 3.960 0.002 0.000 0.268 8 G C -2.523 172.401 174.900 0.039 0.000 1.213 8 G CA -1.561 43.560 45.100 0.036 0.000 0.926 8 G HN 0.679 nan 8.290 nan 0.000 0.523 9 P HA 0.185 nan 4.420 nan 0.000 0.269 9 P C -0.721 176.605 177.300 0.045 0.000 1.209 9 P CA 0.174 63.298 63.100 0.040 0.000 0.776 9 P CB 1.205 32.923 31.700 0.030 0.000 0.876 10 E N 1.949 122.183 120.200 0.057 0.000 2.256 10 E HA 0.496 4.847 4.350 0.002 0.000 0.267 10 E C -0.567 176.083 176.600 0.083 0.000 0.892 10 E CA -0.840 55.594 56.400 0.057 0.000 0.775 10 E CB 2.016 31.740 29.700 0.039 0.000 1.207 10 E HN 0.402 nan 8.360 nan 0.000 0.420 11 L N 1.816 123.095 121.223 0.094 0.000 2.343 11 L HA 0.537 4.878 4.340 0.002 0.000 0.278 11 L C -0.357 176.584 176.870 0.118 0.000 0.996 11 L CA -1.023 53.907 54.840 0.151 0.000 0.831 11 L CB 1.511 43.689 42.059 0.198 0.000 1.232 11 L HN 0.270 nan 8.230 nan 0.000 0.413 12 V N -0.424 119.552 119.914 0.104 0.000 3.007 12 V HA 0.634 4.756 4.120 0.002 0.000 0.311 12 V C -0.667 175.447 176.094 0.034 0.000 1.120 12 V CA -1.071 61.259 62.300 0.051 0.000 0.980 12 V CB 2.093 33.925 31.823 0.015 0.000 1.033 12 V HN 0.470 nan 8.190 nan 0.000 0.429 13 K N 1.955 122.360 120.400 0.007 0.000 2.144 13 K HA 0.534 4.855 4.320 0.002 0.000 0.270 13 K C -2.729 173.859 176.600 -0.020 0.000 1.005 13 K CA -2.100 54.178 56.287 -0.015 0.000 0.932 13 K CB 1.034 33.522 32.500 -0.019 0.000 1.021 13 K HN 0.518 nan 8.250 nan 0.000 0.462 14 P HA 0.009 nan 4.420 nan 0.000 0.266 14 P C 0.739 178.025 177.300 -0.024 0.000 1.195 14 P CA 0.600 63.685 63.100 -0.025 0.000 0.768 14 P CB 0.422 32.103 31.700 -0.032 0.000 0.838 15 G N 0.817 109.604 108.800 -0.022 0.000 2.253 15 G HA2 -0.196 3.765 3.960 0.002 0.000 0.251 15 G HA3 -0.196 3.765 3.960 0.002 0.000 0.251 15 G C 0.530 175.416 174.900 -0.023 0.000 0.998 15 G CA 0.226 45.313 45.100 -0.021 0.000 0.621 15 G HN 0.859 nan 8.290 nan 0.000 0.524 16 A N -0.126 122.677 122.820 -0.027 0.000 2.301 16 A HA 0.915 5.236 4.320 0.002 0.000 0.287 16 A C 0.914 178.462 177.584 -0.059 0.000 1.274 16 A CA 1.036 53.054 52.037 -0.032 0.000 0.865 16 A CB 0.576 19.560 19.000 -0.027 0.000 1.324 16 A HN 1.972 nan 8.150 nan 0.000 0.508 17 S N -2.429 113.223 115.700 -0.081 0.000 2.709 17 S HA 0.775 5.247 4.470 0.002 0.000 0.302 17 S C -0.872 173.606 174.600 -0.204 0.000 1.127 17 S CA -0.407 57.677 58.200 -0.193 0.000 0.905 17 S CB 1.286 64.344 63.200 -0.236 0.000 1.151 17 S HN 1.782 nan 8.310 nan 0.000 0.510 18 V N 0.053 119.763 119.914 -0.340 0.000 3.048 18 V HA 0.728 4.849 4.120 0.002 0.000 0.303 18 V C -1.786 174.133 176.094 -0.293 0.000 1.214 18 V CA -0.673 61.487 62.300 -0.234 0.000 0.984 18 V CB 2.240 33.964 31.823 -0.165 0.000 1.054 18 V HN 1.098 nan 8.190 nan 0.000 0.430 19 K N 4.190 124.516 120.400 -0.122 0.000 2.502 19 K HA 0.748 5.069 4.320 0.002 0.000 0.254 19 K C -1.147 175.468 176.600 0.025 0.000 0.947 19 K CA -0.546 55.719 56.287 -0.036 0.000 0.834 19 K CB 1.895 34.441 32.500 0.076 0.000 1.112 19 K HN 0.771 nan 8.250 nan 0.000 0.427 20 V N 0.808 120.720 119.914 -0.004 0.000 2.630 20 V HA 0.748 4.869 4.120 0.002 0.000 0.305 20 V C -0.366 175.840 176.094 0.186 0.000 1.046 20 V CA -0.534 61.807 62.300 0.069 0.000 0.934 20 V CB 1.463 33.299 31.823 0.022 0.000 1.003 20 V HN 0.799 nan 8.190 nan 0.000 0.451 21 S N 2.565 118.387 115.700 0.204 0.000 2.607 21 S HA 0.742 5.214 4.470 0.002 0.000 0.303 21 S C -0.531 174.137 174.600 0.114 0.000 1.086 21 S CA -0.505 57.736 58.200 0.069 0.000 0.995 21 S CB 1.557 64.739 63.200 -0.029 0.000 1.084 21 S HN 1.815 nan 8.310 nan 0.000 0.507 22 c N 2.623 121.211 118.600 -0.020 0.000 2.789 22 c HA 0.695 5.266 4.570 0.002 0.000 0.324 22 c C -0.727 173.295 174.090 -0.113 0.000 1.042 22 c CA -0.570 55.739 56.329 -0.034 0.000 1.396 22 c CB -0.341 42.105 42.510 -0.108 0.000 1.870 22 c HN 1.056 nan 8.230 nan 0.000 0.470 23 K N 4.458 124.795 120.400 -0.104 0.000 2.276 23 K HA 0.717 5.039 4.320 0.002 0.000 0.285 23 K C -0.071 176.468 176.600 -0.101 0.000 1.062 23 K CA 0.133 56.335 56.287 -0.142 0.000 0.918 23 K CB 0.982 33.416 32.500 -0.111 0.000 1.055 23 K HN 0.825 nan 8.250 nan 0.000 0.477 24 A N 3.569 126.296 122.820 -0.155 0.000 2.301 24 A HA 0.665 4.986 4.320 0.002 0.000 0.312 24 A C -0.690 176.780 177.584 -0.189 0.000 1.182 24 A CA -0.251 51.744 52.037 -0.070 0.000 0.826 24 A CB 0.477 19.516 19.000 0.064 0.000 1.134 24 A HN 0.953 nan 8.150 nan 0.000 0.501 25 S N 0.182 115.815 115.700 -0.110 0.000 2.625 25 S HA 0.742 5.213 4.470 0.002 0.000 0.271 25 S C 0.383 174.952 174.600 -0.052 0.000 1.161 25 S CA 0.098 58.211 58.200 -0.146 0.000 0.820 25 S CB 1.089 64.234 63.200 -0.091 0.000 1.137 25 S HN 2.584 nan 8.310 nan 0.000 0.470 26 G N -0.028 108.737 108.800 -0.058 0.000 2.141 26 G HA2 -0.088 3.874 3.960 0.002 0.000 0.242 26 G HA3 -0.088 3.874 3.960 0.002 0.000 0.242 26 G C -0.289 174.687 174.900 0.126 0.000 0.982 26 G CA 1.024 46.138 45.100 0.023 0.000 0.662 26 G HN 2.133 nan 8.290 nan 0.000 0.527 27 Y N -2.655 117.631 120.300 -0.024 0.000 2.788 27 Y HA 0.762 5.313 4.550 0.003 0.000 0.335 27 Y C -0.148 175.810 175.900 0.097 0.000 1.287 27 Y CA -0.928 57.181 58.100 0.016 0.000 1.068 27 Y CB 0.581 39.018 38.460 -0.038 0.000 1.340 27 Y HN 0.504 nan 8.280 nan 0.000 0.449 28 S N 1.825 117.673 115.700 0.247 0.000 2.405 28 S HA 0.143 4.614 4.470 0.002 0.000 0.291 28 S C 0.589 175.316 174.600 0.212 0.000 1.137 28 S CA -0.511 57.787 58.200 0.165 0.000 1.061 28 S CB -0.632 62.688 63.200 0.200 0.000 1.001 28 S HN 0.633 nan 8.310 nan 0.000 0.507 29 F N 5.008 124.854 119.950 -0.174 0.000 2.120 29 F HA -0.144 4.385 4.527 0.003 0.000 0.300 29 F C 2.558 178.463 175.800 0.174 0.000 1.095 29 F CA 2.403 60.331 58.000 -0.119 0.000 1.249 29 F CB -0.904 38.014 39.000 -0.136 0.000 0.995 29 F HN 0.686 nan 8.300 nan 0.000 0.480 30 T N -3.332 111.292 114.554 0.116 0.000 3.160 30 T HA -0.033 4.318 4.350 0.002 0.000 0.257 30 T C 1.269 176.008 174.700 0.065 0.000 1.147 30 T CA 0.854 62.988 62.100 0.057 0.000 1.064 30 T CB -0.466 68.553 68.868 0.252 0.000 0.949 30 T HN 0.146 nan 8.240 nan 0.000 0.526 31 D N 0.118 120.580 120.400 0.104 0.000 2.347 31 D HA 0.154 4.796 4.640 0.002 0.000 0.213 31 D C -0.575 175.526 176.300 -0.332 0.000 0.985 31 D CA 0.592 54.534 54.000 -0.096 0.000 0.879 31 D CB 0.097 40.853 40.800 -0.073 0.000 0.919 31 D HN 0.529 nan 8.370 nan 0.000 0.526 32 Y N -0.892 119.463 120.300 0.092 0.000 2.492 32 Y HA 0.265 4.816 4.550 0.002 0.000 0.346 32 Y C 0.017 176.003 175.900 0.143 0.000 0.997 32 Y CA -1.313 56.833 58.100 0.077 0.000 1.025 32 Y CB 1.129 39.613 38.460 0.040 0.000 1.263 32 Y HN -0.318 nan 8.280 nan 0.000 0.454 33 F N 3.132 123.101 119.950 0.032 0.000 2.539 33 F HA 0.154 4.682 4.527 0.002 0.000 0.340 33 F C 0.353 176.040 175.800 -0.188 0.000 1.185 33 F CA -0.687 57.218 58.000 -0.158 0.000 1.333 33 F CB 0.275 39.077 39.000 -0.329 0.000 1.152 33 F HN 0.152 nan 8.300 nan 0.000 0.602 34 I N 2.681 123.171 120.570 -0.133 0.000 2.404 34 I HA 0.220 4.391 4.170 0.002 0.000 0.293 34 I C -0.666 175.250 176.117 -0.336 0.000 0.992 34 I CA -0.802 60.401 61.300 -0.161 0.000 1.149 34 I CB 1.227 39.188 38.000 -0.065 0.000 1.315 34 I HN 0.393 nan 8.210 nan 0.000 0.446 35 Y N 3.960 124.217 120.300 -0.071 0.000 2.457 35 Y HA 0.429 4.980 4.550 0.003 0.000 0.333 35 Y C -0.577 175.199 175.900 -0.207 0.000 1.119 35 Y CA -0.421 57.704 58.100 0.042 0.000 1.143 35 Y CB 1.657 40.171 38.460 0.088 0.000 1.230 35 Y HN 0.440 nan 8.280 nan 0.000 0.469 36 W N 1.263 122.665 121.300 0.170 0.000 2.785 36 W HA 0.742 5.403 4.660 0.001 0.000 0.333 36 W C -1.559 175.013 176.519 0.088 0.000 1.062 36 W CA -0.733 56.667 57.345 0.093 0.000 1.233 36 W CB 1.792 31.248 29.460 -0.006 0.000 1.413 36 W HN 0.112 nan 8.180 nan 0.000 0.489 37 V N 2.799 122.964 119.914 0.418 0.000 2.789 37 V HA 0.448 4.570 4.120 0.002 0.000 0.311 37 V C -0.605 175.676 176.094 0.312 0.000 1.073 37 V CA -1.593 60.916 62.300 0.348 0.000 0.921 37 V CB 1.992 34.089 31.823 0.456 0.000 1.009 37 V HN 0.412 nan 8.190 nan 0.000 0.426 38 K N 3.056 123.514 120.400 0.096 0.000 2.235 38 K HA 0.565 4.886 4.320 0.002 0.000 0.266 38 K C -0.790 175.794 176.600 -0.027 0.000 0.980 38 K CA -0.518 55.685 56.287 -0.139 0.000 0.849 38 K CB 1.547 33.901 32.500 -0.244 0.000 1.098 38 K HN 0.778 nan 8.250 nan 0.000 0.445 39 Q N 2.703 122.477 119.800 -0.043 0.000 2.341 39 Q HA 0.260 4.601 4.340 0.002 0.000 0.268 39 Q C -1.521 174.420 176.000 -0.098 0.000 1.013 39 Q CA -0.621 55.195 55.803 0.021 0.000 0.798 39 Q CB 1.443 30.303 28.738 0.204 0.000 1.253 39 Q HN 0.700 nan 8.270 nan 0.000 0.457 40 S N 3.172 118.778 115.700 -0.156 0.000 2.502 40 S HA 0.442 4.913 4.470 0.002 0.000 0.304 40 S C -0.570 173.750 174.600 -0.468 0.000 1.097 40 S CA -0.618 57.372 58.200 -0.350 0.000 1.045 40 S CB 1.005 63.924 63.200 -0.469 0.000 1.019 40 S HN 0.890 nan 8.310 nan 0.000 0.481 41 H N 0.892 119.992 119.070 0.050 0.000 2.969 41 H HA -0.162 4.395 4.556 0.002 0.000 0.269 41 H C 1.294 176.653 175.328 0.052 0.000 1.230 41 H CA 0.650 56.730 56.048 0.054 0.000 1.123 41 H CB -1.989 27.803 29.762 0.050 0.000 1.289 41 H HN 1.869 nan 8.280 nan 0.000 0.364 42 G N -0.303 108.563 108.800 0.111 0.000 2.200 42 G HA2 -0.422 3.539 3.960 0.002 0.000 0.267 42 G HA3 -0.422 3.539 3.960 0.002 0.000 0.267 42 G C 1.028 175.974 174.900 0.076 0.000 0.993 42 G CA 1.658 46.813 45.100 0.092 0.000 0.701 42 G HN 0.625 nan 8.290 nan 0.000 0.524 43 K N -0.539 119.914 120.400 0.088 0.000 3.334 43 K HA 0.366 4.687 4.320 0.002 0.000 0.249 43 K C 1.310 177.938 176.600 0.047 0.000 1.231 43 K CA 0.202 56.533 56.287 0.074 0.000 1.266 43 K CB -0.270 32.303 32.500 0.121 0.000 2.012 43 K HN 0.227 nan 8.250 nan 0.000 0.440 44 S N 1.690 117.427 115.700 0.063 0.000 2.533 44 S HA 0.216 4.687 4.470 0.002 0.000 0.282 44 S C -0.186 174.438 174.600 0.041 0.000 1.304 44 S CA -0.421 57.813 58.200 0.057 0.000 1.063 44 S CB -0.142 63.108 63.200 0.083 0.000 0.881 44 S HN 0.210 nan 8.310 nan 0.000 0.493 45 L N 4.504 125.763 121.223 0.061 0.000 2.322 45 L HA 0.592 4.934 4.340 0.002 0.000 0.281 45 L C -0.085 176.868 176.870 0.139 0.000 1.014 45 L CA -0.438 54.453 54.840 0.086 0.000 0.815 45 L CB 1.733 43.833 42.059 0.068 0.000 1.247 45 L HN 0.705 nan 8.230 nan 0.000 0.421 46 E N 1.980 122.279 120.200 0.166 0.000 2.256 46 E HA 0.145 4.496 4.350 0.002 0.000 0.268 46 E C -1.645 175.101 176.600 0.244 0.000 0.877 46 E CA -0.746 55.796 56.400 0.236 0.000 0.757 46 E CB 2.424 32.300 29.700 0.294 0.000 1.183 46 E HN 0.409 nan 8.360 nan 0.000 0.418 47 W N 5.209 126.600 121.300 0.151 0.000 2.303 47 W HA 0.198 4.860 4.660 0.003 0.000 0.318 47 W C -0.199 176.399 176.519 0.131 0.000 1.362 47 W CA 0.086 57.523 57.345 0.152 0.000 1.234 47 W CB 0.355 29.912 29.460 0.162 0.000 1.248 47 W HN 0.658 nan 8.180 nan 0.000 0.546 48 I N 4.592 124.744 120.570 -0.697 0.000 2.512 48 I HA 0.339 4.510 4.170 0.002 0.000 0.247 48 I C 1.455 176.936 176.117 -1.059 0.000 1.094 48 I CA 0.958 61.800 61.300 -0.763 0.000 1.427 48 I CB -0.416 37.283 38.000 -0.501 0.000 1.149 48 I HN 0.587 nan 8.210 nan 0.000 0.438 49 G N 0.291 108.268 108.800 -1.371 0.000 2.320 49 G HA2 0.399 4.360 3.960 0.002 0.000 0.296 49 G HA3 0.399 4.360 3.960 0.002 0.000 0.296 49 G C -2.399 172.418 174.900 -0.139 0.000 1.306 49 G CA -0.432 44.065 45.100 -1.006 0.000 0.836 49 G HN 0.196 nan 8.290 nan 0.000 0.517 50 D N -1.523 118.870 120.400 -0.011 0.000 2.583 50 D HA 0.789 5.431 4.640 0.002 0.000 0.248 50 D C -0.172 175.955 176.300 -0.289 0.000 1.209 50 D CA -0.578 53.381 54.000 -0.068 0.000 0.848 50 D CB 2.031 42.763 40.800 -0.112 0.000 1.431 50 D HN 0.724 nan 8.370 nan 0.000 0.436 51 I N -1.428 118.919 120.570 -0.372 0.000 4.222 51 I HA 0.555 4.726 4.170 0.002 0.000 0.237 51 I C -2.307 173.422 176.117 -0.647 0.000 0.983 51 I CA -2.051 59.004 61.300 -0.409 0.000 1.516 51 I CB 2.596 40.508 38.000 -0.147 0.000 1.243 51 I HN 0.315 nan 8.210 nan 0.000 0.394 52 P HA 0.152 nan 4.420 nan 0.000 0.450 52 P C 0.183 177.475 177.300 -0.012 0.000 1.203 52 P CA 0.006 63.001 63.100 -0.176 0.000 1.744 52 P CB 0.662 31.963 31.700 -0.664 0.000 1.453 53 Y N 2.690 122.946 120.300 -0.074 0.000 2.220 53 Y HA -0.110 4.441 4.550 0.002 0.000 0.291 53 Y C 1.249 177.147 175.900 -0.004 0.000 1.129 53 Y CA 2.122 60.212 58.100 -0.017 0.000 1.161 53 Y CB -0.134 38.326 38.460 -0.000 0.000 0.997 53 Y HN -0.058 nan 8.280 nan 0.000 0.522 54 N N -2.077 116.672 118.700 0.081 0.000 2.159 54 N HA 0.217 4.959 4.740 0.002 0.000 0.217 54 N C 1.196 176.699 175.510 -0.011 0.000 1.223 54 N CA 0.637 53.692 53.050 0.009 0.000 0.896 54 N CB 0.520 39.060 38.487 0.088 0.000 1.064 54 N HN 0.256 nan 8.380 nan 0.000 0.518 55 G N -0.168 108.619 108.800 -0.022 0.000 2.179 55 G HA2 -0.273 3.688 3.960 0.002 0.000 0.260 55 G HA3 -0.273 3.688 3.960 0.002 0.000 0.260 55 G C -0.764 174.105 174.900 -0.051 0.000 0.977 55 G CA 0.200 45.283 45.100 -0.028 0.000 0.641 55 G HN 0.416 nan 8.290 nan 0.000 0.533 56 D N 1.548 121.906 120.400 -0.071 0.000 2.443 56 D HA 0.472 5.113 4.640 0.002 0.000 0.239 56 D C 1.055 177.255 176.300 -0.167 0.000 1.136 56 D CA 1.468 55.419 54.000 -0.082 0.000 0.879 56 D CB 1.049 41.810 40.800 -0.065 0.000 1.195 56 D HN 0.565 nan 8.370 nan 0.000 0.443 57 T N -1.902 112.583 114.554 -0.115 0.000 2.907 57 T HA 0.717 5.068 4.350 0.002 0.000 0.292 57 T C -0.354 174.256 174.700 -0.150 0.000 1.043 57 T CA -1.000 60.975 62.100 -0.207 0.000 1.003 57 T CB 1.610 70.358 68.868 -0.200 0.000 1.084 57 T HN 0.255 nan 8.240 nan 0.000 0.483 58 S N 0.958 116.519 115.700 -0.231 0.000 2.541 58 S HA 0.737 5.208 4.470 0.002 0.000 0.280 58 S C -1.730 172.749 174.600 -0.202 0.000 1.112 58 S CA -0.878 57.309 58.200 -0.021 0.000 0.925 58 S CB 0.995 64.316 63.200 0.202 0.000 1.067 58 S HN 0.735 nan 8.310 nan 0.000 0.479 59 Y N 1.135 121.524 120.300 0.149 0.000 2.524 59 Y HA 0.500 5.051 4.550 0.002 0.000 0.344 59 Y C 0.571 176.527 175.900 0.094 0.000 1.012 59 Y CA -1.027 57.056 58.100 -0.028 0.000 1.068 59 Y CB 1.201 39.663 38.460 0.004 0.000 1.249 59 Y HN 0.763 nan 8.280 nan 0.000 0.468 60 N N 2.010 120.734 118.700 0.039 0.000 2.447 60 N HA -0.066 4.676 4.740 0.002 0.000 0.263 60 N C 0.657 176.336 175.510 0.282 0.000 1.226 60 N CA 0.300 53.539 53.050 0.314 0.000 0.906 60 N CB 0.978 39.666 38.487 0.334 0.000 1.060 60 N HN 0.683 nan 8.380 nan 0.000 0.468 61 Q N 3.150 123.087 119.800 0.229 0.000 2.291 61 Q HA -0.171 4.171 4.340 0.002 0.000 0.206 61 Q C 1.373 177.391 176.000 0.030 0.000 0.976 61 Q CA 0.998 56.876 55.803 0.126 0.000 0.875 61 Q CB -0.109 28.692 28.738 0.104 0.000 0.927 61 Q HN 0.680 nan 8.270 nan 0.000 0.450 62 K N -0.107 120.282 120.400 -0.017 0.000 2.147 62 K HA -0.096 4.225 4.320 0.002 0.000 0.205 62 K C 0.760 177.094 176.600 -0.443 0.000 1.049 62 K CA 0.929 57.054 56.287 -0.271 0.000 0.936 62 K CB 0.086 32.322 32.500 -0.440 0.000 0.722 62 K HN 0.091 nan 8.250 nan 0.000 0.446 63 F N -0.348 119.614 119.950 0.020 0.000 2.678 63 F HA 0.295 4.823 4.527 0.001 0.000 0.305 63 F C 1.853 177.598 175.800 -0.091 0.000 1.090 63 F CA -0.394 57.602 58.000 -0.008 0.000 1.272 63 F CB 0.308 39.320 39.000 0.020 0.000 1.060 63 F HN -0.103 nan 8.300 nan 0.000 0.576 64 R N 0.629 121.117 120.500 -0.019 0.000 2.189 64 R HA -0.078 4.263 4.340 0.002 0.000 0.218 64 R C 0.666 176.775 176.300 -0.319 0.000 1.074 64 R CA 1.439 57.360 56.100 -0.299 0.000 0.991 64 R CB -0.049 30.159 30.300 -0.153 0.000 0.883 64 R HN 0.184 nan 8.270 nan 0.000 0.457 65 D N -0.604 119.700 120.400 -0.160 0.000 2.369 65 D HA -0.037 4.604 4.640 0.002 0.000 0.211 65 D C 1.104 177.354 176.300 -0.082 0.000 1.077 65 D CA 0.284 54.207 54.000 -0.129 0.000 0.842 65 D CB 0.675 41.421 40.800 -0.091 0.000 0.947 65 D HN 0.050 nan 8.370 nan 0.000 0.509 66 K N 1.344 121.717 120.400 -0.046 0.000 2.214 66 K HA 0.175 4.496 4.320 0.002 0.000 0.201 66 K C 0.245 176.850 176.600 0.008 0.000 1.049 66 K CA 0.405 56.700 56.287 0.014 0.000 0.978 66 K CB 0.433 32.999 32.500 0.110 0.000 0.842 66 K HN -0.043 nan 8.250 nan 0.000 0.474 67 A N 0.015 122.834 122.820 -0.002 0.000 2.337 67 A HA 0.654 4.976 4.320 0.002 0.000 0.329 67 A C -1.093 176.489 177.584 -0.004 0.000 1.146 67 A CA -0.594 51.444 52.037 0.002 0.000 0.800 67 A CB 1.409 20.443 19.000 0.058 0.000 1.220 67 A HN 0.174 nan 8.150 nan 0.000 0.472 68 T N 3.005 117.590 114.554 0.052 0.000 2.890 68 T HA 0.490 4.842 4.350 0.002 0.000 0.295 68 T C -0.511 174.232 174.700 0.071 0.000 0.993 68 T CA -0.164 61.989 62.100 0.088 0.000 0.979 68 T CB 0.414 69.282 68.868 -0.000 0.000 0.967 68 T HN 0.474 nan 8.240 nan 0.000 0.441 69 L N 3.907 125.213 121.223 0.138 0.000 2.307 69 L HA 0.754 5.095 4.340 0.002 0.000 0.282 69 L C 0.773 177.686 176.870 0.072 0.000 1.051 69 L CA -0.660 54.184 54.840 0.007 0.000 0.804 69 L CB 1.282 43.298 42.059 -0.071 0.000 1.197 69 L HN 0.750 nan 8.230 nan 0.000 0.431 70 T N -0.372 114.264 114.554 0.138 0.000 2.841 70 T HA 0.765 5.117 4.350 0.002 0.000 0.296 70 T C -0.560 174.333 174.700 0.322 0.000 1.166 70 T CA -0.783 61.424 62.100 0.178 0.000 1.007 70 T CB 2.004 70.949 68.868 0.128 0.000 1.253 70 T HN 0.438 nan 8.240 nan 0.000 0.511 71 V N -1.675 118.419 119.914 0.299 0.000 3.040 71 V HA 0.820 4.941 4.120 0.002 0.000 0.312 71 V C -1.478 174.842 176.094 0.377 0.000 1.115 71 V CA -0.899 61.642 62.300 0.400 0.000 0.998 71 V CB 2.016 34.069 31.823 0.384 0.000 1.042 71 V HN 1.065 nan 8.190 nan 0.000 0.433 72 D N 1.488 122.138 120.400 0.417 0.000 2.381 72 D HA 0.369 5.011 4.640 0.002 0.000 0.235 72 D C 0.530 176.936 176.300 0.177 0.000 1.068 72 D CA -0.179 53.981 54.000 0.267 0.000 0.832 72 D CB 2.392 43.373 40.800 0.302 0.000 1.101 72 D HN 0.708 nan 8.370 nan 0.000 0.515 73 Q N 1.325 121.226 119.800 0.170 0.000 2.245 73 Q HA -0.082 4.259 4.340 0.002 0.000 0.201 73 Q C 1.868 177.898 176.000 0.050 0.000 0.955 73 Q CA 1.053 56.968 55.803 0.186 0.000 0.870 73 Q CB 0.276 29.107 28.738 0.155 0.000 0.945 73 Q HN 0.577 nan 8.270 nan 0.000 0.461 74 S N -0.074 115.638 115.700 0.020 0.000 2.414 74 S HA -0.071 4.400 4.470 0.002 0.000 0.227 74 S C 1.939 176.502 174.600 -0.062 0.000 1.022 74 S CA 0.969 59.161 58.200 -0.013 0.000 0.958 74 S CB -0.081 63.119 63.200 -0.000 0.000 0.797 74 S HN 0.298 nan 8.310 nan 0.000 0.493 75 S N 1.138 116.793 115.700 -0.075 0.000 2.556 75 S HA 0.139 4.610 4.470 0.002 0.000 0.216 75 S C 0.908 175.331 174.600 -0.295 0.000 0.970 75 S CA 0.533 58.660 58.200 -0.120 0.000 0.912 75 S CB -0.915 62.265 63.200 -0.034 0.000 0.790 75 S HN 1.257 nan 8.310 nan 0.000 0.504 76 T N -0.980 113.271 114.554 -0.505 0.000 3.795 76 T HA -0.188 4.164 4.350 0.002 0.000 0.370 76 T C -0.045 173.941 174.700 -1.190 0.000 0.761 76 T CA 1.170 62.507 62.100 -1.272 0.000 1.923 76 T CB -2.910 65.385 68.868 -0.954 0.000 1.795 76 T HN 0.498 nan 8.240 nan 0.000 0.762 77 T N 1.266 115.406 114.554 -0.690 0.000 2.841 77 T HA 0.765 5.116 4.350 0.002 0.000 0.283 77 T C 0.169 174.721 174.700 -0.246 0.000 1.000 77 T CA -0.139 61.701 62.100 -0.433 0.000 0.977 77 T CB 1.842 70.452 68.868 -0.429 0.000 0.979 77 T HN 0.935 nan 8.240 nan 0.000 0.446 78 A N 2.723 125.457 122.820 -0.143 0.000 2.312 78 A HA 0.890 5.212 4.320 0.002 0.000 0.326 78 A C -1.144 176.375 177.584 -0.109 0.000 1.172 78 A CA -0.560 51.538 52.037 0.101 0.000 0.821 78 A CB 0.350 19.564 19.000 0.357 0.000 1.166 78 A HN 0.703 nan 8.150 nan 0.000 0.493 79 F N 0.613 120.750 119.950 0.311 0.000 2.563 79 F HA 0.644 5.172 4.527 0.002 0.000 0.316 79 F C 0.078 175.734 175.800 -0.240 0.000 1.076 79 F CA -0.564 57.497 58.000 0.103 0.000 0.921 79 F CB 2.350 41.374 39.000 0.039 0.000 1.209 79 F HN 0.537 nan 8.300 nan 0.000 0.462 80 M N 4.208 123.551 119.600 -0.429 0.000 2.190 80 M HA 0.353 4.834 4.480 0.002 0.000 0.312 80 M C -1.675 174.438 176.300 -0.312 0.000 0.990 80 M CA -0.343 54.533 55.300 -0.707 0.000 0.927 80 M CB 1.209 32.901 32.600 -1.514 0.000 1.571 80 M HN 0.790 nan 8.290 nan 0.000 0.427 81 H N 5.724 124.639 119.070 -0.257 0.000 2.525 81 H HA 0.801 5.358 4.556 0.002 0.000 0.340 81 H C -1.952 173.262 175.328 -0.191 0.000 1.168 81 H CA -0.323 55.614 56.048 -0.184 0.000 1.247 81 H CB 1.558 31.245 29.762 -0.124 0.000 1.568 81 H HN 0.827 nan 8.280 nan 0.000 0.536 82 L N 1.995 123.199 121.223 -0.032 0.000 2.672 82 L HA 0.221 4.562 4.340 0.002 0.000 0.256 82 L C -0.545 176.322 176.870 -0.004 0.000 0.946 82 L CA -0.584 54.244 54.840 -0.019 0.000 0.889 82 L CB 2.431 44.473 42.059 -0.028 0.000 1.441 82 L HN 0.822 nan 8.230 nan 0.000 0.418 83 T N -3.357 111.206 114.554 0.014 0.000 2.838 83 T HA 0.314 4.665 4.350 0.002 0.000 0.292 83 T C 0.949 175.668 174.700 0.032 0.000 1.113 83 T CA 0.071 62.180 62.100 0.015 0.000 1.008 83 T CB 1.618 70.495 68.868 0.014 0.000 1.259 83 T HN 0.657 nan 8.240 nan 0.000 0.520 84 S N -0.175 115.540 115.700 0.024 0.000 2.400 84 S HA -0.185 4.286 4.470 0.002 0.000 0.232 84 S C 1.649 176.287 174.600 0.064 0.000 1.025 84 S CA 1.720 59.940 58.200 0.034 0.000 0.993 84 S CB -0.827 62.381 63.200 0.014 0.000 0.808 84 S HN 0.818 nan 8.310 nan 0.000 0.478 85 E N 1.676 121.915 120.200 0.065 0.000 2.338 85 E HA -0.069 4.283 4.350 0.002 0.000 0.197 85 E C 1.008 177.678 176.600 0.116 0.000 1.007 85 E CA 1.061 57.512 56.400 0.085 0.000 0.849 85 E CB -0.355 29.386 29.700 0.068 0.000 0.774 85 E HN 0.587 nan 8.360 nan 0.000 0.506 86 D N -0.357 120.121 120.400 0.131 0.000 2.347 86 D HA 0.008 4.649 4.640 0.002 0.000 0.213 86 D C -0.070 176.372 176.300 0.238 0.000 0.985 86 D CA 0.237 54.363 54.000 0.209 0.000 0.879 86 D CB 0.063 40.961 40.800 0.163 0.000 0.919 86 D HN -0.030 nan 8.370 nan 0.000 0.526 87 S N 0.686 116.479 115.700 0.156 0.000 2.515 87 S HA 0.424 4.895 4.470 0.002 0.000 0.285 87 S C 0.341 174.997 174.600 0.093 0.000 1.265 87 S CA -0.209 58.081 58.200 0.150 0.000 1.079 87 S CB 0.940 64.216 63.200 0.126 0.000 0.877 87 S HN 0.372 nan 8.310 nan 0.000 0.493 88 A N 3.078 125.944 122.820 0.076 0.000 2.490 88 A HA 0.561 4.883 4.320 0.002 0.000 0.292 88 A C -1.404 176.090 177.584 -0.150 0.000 1.047 88 A CA -0.768 51.192 52.037 -0.129 0.000 0.632 88 A CB 0.543 19.305 19.000 -0.397 0.000 1.323 88 A HN 0.527 nan 8.150 nan 0.000 0.448 89 V N 1.016 120.796 119.914 -0.223 0.000 2.407 89 V HA 0.481 4.602 4.120 0.002 0.000 0.278 89 V C -1.149 174.721 176.094 -0.373 0.000 1.037 89 V CA -0.072 62.103 62.300 -0.209 0.000 0.900 89 V CB 0.643 32.374 31.823 -0.154 0.000 0.983 89 V HN 0.651 nan 8.190 nan 0.000 0.459 90 Y N 4.480 124.715 120.300 -0.108 0.000 2.331 90 Y HA 0.634 5.185 4.550 0.002 0.000 0.338 90 Y C -0.257 175.624 175.900 -0.031 0.000 0.992 90 Y CA -0.501 57.633 58.100 0.056 0.000 1.121 90 Y CB 1.396 39.938 38.460 0.137 0.000 1.184 90 Y HN 0.497 nan 8.280 nan 0.000 0.469 91 F N 2.388 122.562 119.950 0.373 0.000 2.480 91 F HA 0.579 5.108 4.527 0.003 0.000 0.329 91 F C 0.139 175.959 175.800 0.032 0.000 1.091 91 F CA -1.116 57.042 58.000 0.263 0.000 0.972 91 F CB 1.165 40.410 39.000 0.409 0.000 1.150 91 F HN 0.538 nan 8.300 nan 0.000 0.467 92 c N 1.297 119.801 118.600 -0.161 0.000 2.358 92 c HA 1.007 5.578 4.570 0.002 0.000 0.354 92 c C -0.274 173.599 174.090 -0.361 0.000 1.183 92 c CA -0.676 55.229 56.329 -0.706 0.000 2.150 92 c CB 0.504 42.245 42.510 -1.281 0.000 2.361 92 c HN 1.102 nan 8.230 nan 0.000 0.535 93 A N 2.166 124.715 122.820 -0.451 0.000 2.574 93 A HA 0.782 5.103 4.320 0.002 0.000 0.297 93 A C -0.851 176.603 177.584 -0.218 0.000 1.062 93 A CA -0.582 51.152 52.037 -0.505 0.000 0.686 93 A CB 1.125 19.351 19.000 -1.289 0.000 1.285 93 A HN 1.028 nan 8.150 nan 0.000 0.403 94 R N 1.016 121.419 120.500 -0.161 0.000 2.229 94 R HA 0.476 4.817 4.340 0.002 0.000 0.328 94 R C 1.064 177.312 176.300 -0.087 0.000 1.009 94 R CA 1.098 57.167 56.100 -0.052 0.000 0.864 94 R CB 0.578 30.765 30.300 -0.188 0.000 1.085 94 R HN 2.123 nan 8.270 nan 0.000 0.453 95 G N 4.137 112.977 108.800 0.066 0.000 2.155 95 G HA2 -0.311 3.650 3.960 0.002 0.000 0.257 95 G HA3 -0.311 3.650 3.960 0.002 0.000 0.257 95 G C 0.366 175.070 174.900 -0.328 0.000 0.983 95 G CA 0.276 45.334 45.100 -0.070 0.000 0.676 95 G HN 0.739 nan 8.290 nan 0.000 0.528 102 F N 0.751 120.618 119.950 -0.138 0.000 2.427 102 F HA 0.495 5.024 4.527 0.003 0.000 0.346 102 F C -0.778 174.944 175.800 -0.130 0.000 1.120 102 F CA -0.449 57.526 58.000 -0.042 0.000 1.033 102 F CB 1.109 40.027 39.000 -0.137 0.000 1.126 102 F HN 0.014 nan 8.300 nan 0.000 0.462 103 W N 1.434 122.800 121.300 0.109 0.000 2.736 103 W HA 0.665 5.326 4.660 0.001 0.000 0.335 103 W C 0.379 176.969 176.519 0.118 0.000 1.059 103 W CA -1.219 56.174 57.345 0.079 0.000 1.226 103 W CB 1.498 30.967 29.460 0.015 0.000 1.416 103 W HN 0.704 nan 8.180 nan 0.000 0.505 104 G N 1.611 110.604 108.800 0.321 0.000 2.667 104 G HA2 0.164 4.126 3.960 0.002 0.000 0.250 104 G HA3 0.164 4.126 3.960 0.002 0.000 0.250 104 G C 0.693 175.816 174.900 0.373 0.000 1.212 104 G CA -0.371 44.880 45.100 0.251 0.000 0.874 104 G HN 0.552 nan 8.290 nan 0.000 0.561 105 Q N 0.010 119.947 119.800 0.229 0.000 2.444 105 Q HA 0.235 4.576 4.340 0.002 0.000 0.206 105 Q C 0.815 176.881 176.000 0.111 0.000 0.948 105 Q CA 0.858 56.791 55.803 0.216 0.000 0.946 105 Q CB -0.331 28.478 28.738 0.119 0.000 1.027 105 Q HN 1.821 nan 8.270 nan 0.000 0.513 106 G N 0.376 109.118 108.800 -0.096 0.000 2.719 106 G HA2 -0.144 3.817 3.960 0.002 0.000 0.686 106 G HA3 -0.144 3.817 3.960 0.002 0.000 0.686 106 G C -0.914 173.843 174.900 -0.238 0.000 1.201 106 G CA -0.256 44.458 45.100 -0.642 0.000 0.768 106 G HN 0.203 nan 8.290 nan 0.000 0.629 107 T N 2.098 116.552 114.554 -0.166 0.000 2.847 107 T HA 0.500 4.851 4.350 0.002 0.000 0.291 107 T C 0.099 174.826 174.700 0.046 0.000 0.998 107 T CA -0.453 61.649 62.100 0.004 0.000 0.967 107 T CB 1.548 70.476 68.868 0.101 0.000 0.954 107 T HN 1.018 nan 8.240 nan 0.000 0.441 108 L N 5.476 126.720 121.223 0.034 0.000 2.360 108 L HA 0.523 4.865 4.340 0.002 0.000 0.276 108 L C -0.737 176.207 176.870 0.124 0.000 1.121 108 L CA 0.104 54.987 54.840 0.072 0.000 0.845 108 L CB 0.443 42.532 42.059 0.051 0.000 1.143 108 L HN 0.423 nan 8.230 nan 0.000 0.452 109 V N 4.622 124.652 119.914 0.194 0.000 2.378 109 V HA 0.461 4.583 4.120 0.002 0.000 0.288 109 V C 0.007 176.207 176.094 0.175 0.000 1.016 109 V CA -0.498 61.907 62.300 0.176 0.000 0.840 109 V CB 1.581 33.516 31.823 0.186 0.000 0.994 109 V HN 0.850 nan 8.190 nan 0.000 0.431 110 T N 4.563 119.212 114.554 0.159 0.000 2.770 110 T HA 0.510 4.861 4.350 0.002 0.000 0.283 110 T C -0.269 174.535 174.700 0.173 0.000 0.988 110 T CA -0.363 61.850 62.100 0.189 0.000 0.957 110 T CB 1.570 70.586 68.868 0.247 0.000 0.930 110 T HN 0.317 nan 8.240 nan 0.000 0.443 111 V N 3.476 123.469 119.914 0.133 0.000 2.350 111 V HA 0.730 4.852 4.120 0.002 0.000 0.276 111 V C 0.136 176.255 176.094 0.041 0.000 1.028 111 V CA -0.329 62.018 62.300 0.079 0.000 0.860 111 V CB 1.159 33.014 31.823 0.053 0.000 0.990 111 V HN 0.933 nan 8.190 nan 0.000 0.453 112 S N 3.467 119.162 115.700 -0.009 0.000 2.537 112 S HA 0.674 5.145 4.470 0.002 0.000 0.271 112 S C 0.467 174.941 174.600 -0.210 0.000 1.148 112 S CA 0.220 58.320 58.200 -0.166 0.000 0.868 112 S CB 2.065 65.029 63.200 -0.395 0.000 1.115 112 S HN 0.917 nan 8.310 nan 0.000 0.461 113 A N 2.171 124.852 122.820 -0.231 0.000 2.218 113 A HA 0.675 4.997 4.320 0.002 0.000 0.209 113 A C 1.081 178.514 177.584 -0.252 0.000 1.168 113 A CA 0.661 52.587 52.037 -0.185 0.000 0.804 113 A CB -0.666 18.254 19.000 -0.133 0.000 0.834 113 A HN 1.309 nan 8.150 nan 0.000 0.482 114 A N 0.437 122.977 122.820 -0.468 0.000 2.371 114 A HA 0.491 4.813 4.320 0.002 0.000 0.257 114 A C 0.339 177.722 177.584 -0.335 0.000 1.089 114 A CA -0.243 51.513 52.037 -0.469 0.000 0.794 114 A CB 0.206 18.776 19.000 -0.717 0.000 1.029 114 A HN 0.454 nan 8.150 nan 0.000 0.488 115 K N 0.424 120.762 120.400 -0.103 0.000 2.090 115 K HA 0.346 4.667 4.320 0.002 0.000 0.250 115 K C -0.011 176.709 176.600 0.200 0.000 1.004 115 K CA -0.292 56.026 56.287 0.051 0.000 0.919 115 K CB 0.598 33.126 32.500 0.046 0.000 1.045 115 K HN 0.694 nan 8.250 nan 0.000 0.471 116 T N 2.175 116.890 114.554 0.267 0.000 2.849 116 T HA 0.005 4.356 4.350 0.002 0.000 0.289 116 T C -0.344 174.510 174.700 0.258 0.000 1.010 116 T CA 0.522 62.811 62.100 0.315 0.000 1.161 116 T CB -0.039 68.956 68.868 0.211 0.000 0.989 116 T HN 0.432 nan 8.240 nan 0.000 0.523 117 T N 6.593 121.341 114.554 0.322 0.000 3.011 117 T HA 0.429 4.780 4.350 0.002 0.000 0.303 117 T C -2.659 172.150 174.700 0.183 0.000 0.997 117 T CA -1.155 61.073 62.100 0.213 0.000 1.007 117 T CB 2.085 71.059 68.868 0.176 0.000 1.017 117 T HN 0.281 nan 8.240 nan 0.000 0.443 118 P HA 0.334 nan 4.420 nan 0.000 0.274 118 P C -2.739 174.533 177.300 -0.047 0.000 1.231 118 P CA -1.798 61.327 63.100 0.042 0.000 0.790 118 P CB -0.236 31.510 31.700 0.077 0.000 0.951 119 P HA 0.098 nan 4.420 nan 0.000 0.275 119 P C -0.431 176.791 177.300 -0.129 0.000 1.228 119 P CA 0.032 63.079 63.100 -0.088 0.000 0.786 119 P CB 0.459 32.037 31.700 -0.204 0.000 0.927 120 S N 0.924 116.513 115.700 -0.184 0.000 2.475 120 S HA 0.311 4.783 4.470 0.002 0.000 0.281 120 S C 0.052 174.266 174.600 -0.642 0.000 1.198 120 S CA -0.560 57.390 58.200 -0.417 0.000 1.063 120 S CB 0.464 63.378 63.200 -0.477 0.000 0.972 120 S HN 0.190 nan 8.310 nan 0.000 0.486 121 V N 5.115 124.700 119.914 -0.548 0.000 2.347 121 V HA 0.390 4.511 4.120 0.002 0.000 0.280 121 V C -1.278 174.636 176.094 -0.300 0.000 1.021 121 V CA -0.637 61.439 62.300 -0.373 0.000 0.847 121 V CB 0.142 31.842 31.823 -0.205 0.000 0.990 121 V HN 0.739 nan 8.190 nan 0.000 0.444 122 Y N 6.350 126.660 120.300 0.016 0.000 2.364 122 Y HA 0.563 5.114 4.550 0.002 0.000 0.340 122 Y C -2.230 173.694 175.900 0.040 0.000 0.975 122 Y CA -3.419 54.698 58.100 0.029 0.000 1.089 122 Y CB 2.000 40.481 38.460 0.035 0.000 1.192 122 Y HN 0.407 nan 8.280 nan 0.000 0.454 123 P HA 0.267 nan 4.420 nan 0.000 0.279 123 P C -0.951 176.437 177.300 0.146 0.000 1.239 123 P CA -0.197 63.000 63.100 0.162 0.000 0.789 123 P CB 1.484 33.273 31.700 0.148 0.000 0.933 124 L N 2.391 123.693 121.223 0.132 0.000 2.318 124 L HA 0.652 4.993 4.340 0.002 0.000 0.277 124 L C 0.311 177.201 176.870 0.035 0.000 1.008 124 L CA -0.616 54.276 54.840 0.086 0.000 0.846 124 L CB 1.330 43.442 42.059 0.089 0.000 1.220 124 L HN 0.380 nan 8.230 nan 0.000 0.423 125 A N 4.799 127.646 122.820 0.045 0.000 2.374 125 A HA 0.952 5.273 4.320 0.002 0.000 0.317 125 A C -2.514 175.102 177.584 0.053 0.000 1.094 125 A CA -1.443 50.617 52.037 0.038 0.000 0.765 125 A CB 1.032 20.129 19.000 0.162 0.000 1.268 125 A HN 0.416 nan 8.150 nan 0.000 0.438 126 P HA 0.302 nan 4.420 nan 0.000 0.269 126 P C 0.559 177.910 177.300 0.085 0.000 1.209 126 P CA 0.226 63.364 63.100 0.063 0.000 0.776 126 P CB 0.569 32.316 31.700 0.077 0.000 0.876 135 M N 2.644 122.250 119.600 0.011 0.000 2.268 135 M HA 0.575 5.057 4.480 0.002 0.000 0.344 135 M C -0.726 175.570 176.300 -0.006 0.000 1.106 135 M CA -0.334 54.964 55.300 -0.003 0.000 1.010 135 M CB 1.316 33.905 32.600 -0.018 0.000 1.649 135 M HN -0.018 nan 8.290 nan 0.000 0.443 136 V N 2.463 122.367 119.914 -0.017 0.000 2.483 136 V HA 0.528 4.650 4.120 0.002 0.000 0.295 136 V C 0.168 176.173 176.094 -0.149 0.000 1.035 136 V CA -0.527 61.747 62.300 -0.044 0.000 0.896 136 V CB 1.979 33.817 31.823 0.025 0.000 0.986 136 V HN 0.863 nan 8.190 nan 0.000 0.447 137 T N 6.341 120.797 114.554 -0.162 0.000 2.771 137 T HA 0.699 5.050 4.350 0.002 0.000 0.281 137 T C -0.363 174.164 174.700 -0.289 0.000 0.982 137 T CA -0.237 61.730 62.100 -0.220 0.000 0.978 137 T CB 0.781 69.569 68.868 -0.134 0.000 0.930 137 T HN 0.352 nan 8.240 nan 0.000 0.447 138 L N 1.711 122.690 121.223 -0.406 0.000 2.286 138 L HA 0.967 5.309 4.340 0.002 0.000 0.265 138 L C 0.678 177.395 176.870 -0.255 0.000 1.012 138 L CA -0.971 53.627 54.840 -0.404 0.000 0.818 138 L CB 2.079 43.762 42.059 -0.627 0.000 1.337 138 L HN 0.809 nan 8.230 nan 0.000 0.438 139 G N -1.050 107.741 108.800 -0.015 0.000 2.682 139 G HA2 0.500 4.461 3.960 0.002 0.000 0.303 139 G HA3 0.500 4.461 3.960 0.002 0.000 0.303 139 G C -2.271 172.882 174.900 0.421 0.000 1.341 139 G CA -0.348 44.902 45.100 0.251 0.000 0.784 139 G HN 0.605 nan 8.290 nan 0.000 0.497 140 c N 0.208 119.029 118.600 0.369 0.000 2.505 140 c HA 0.673 5.245 4.570 0.002 0.000 0.342 140 c C -0.922 173.256 174.090 0.146 0.000 1.121 140 c CA -0.723 55.710 56.329 0.174 0.000 1.306 140 c CB -0.046 42.439 42.510 -0.042 0.000 1.897 140 c HN 0.804 nan 8.230 nan 0.000 0.446 141 L N 7.189 128.496 121.223 0.140 0.000 2.264 141 L HA 0.686 5.027 4.340 0.002 0.000 0.289 141 L C -0.538 176.371 176.870 0.066 0.000 1.044 141 L CA 0.229 55.158 54.840 0.148 0.000 0.807 141 L CB 1.397 43.590 42.059 0.222 0.000 1.192 141 L HN 0.500 nan 8.230 nan 0.000 0.425 142 V N 5.909 125.862 119.914 0.066 0.000 2.257 142 V HA 0.390 4.512 4.120 0.002 0.000 0.269 142 V C 0.091 176.268 176.094 0.138 0.000 1.040 142 V CA -0.636 61.673 62.300 0.014 0.000 0.813 142 V CB 0.528 32.339 31.823 -0.020 0.000 1.065 142 V HN 0.732 nan 8.190 nan 0.000 0.457 143 K N 2.997 123.429 120.400 0.053 0.000 2.182 143 K HA 0.626 4.948 4.320 0.002 0.000 0.262 143 K C 0.719 177.386 176.600 0.111 0.000 0.957 143 K CA 0.165 56.521 56.287 0.115 0.000 0.842 143 K CB 1.475 34.072 32.500 0.161 0.000 1.099 143 K HN 0.870 nan 8.250 nan 0.000 0.438 144 G N 3.773 112.627 108.800 0.091 0.000 2.353 144 G HA2 -0.264 3.698 3.960 0.002 0.000 0.294 144 G HA3 -0.264 3.698 3.960 0.002 0.000 0.294 144 G C -0.866 174.085 174.900 0.084 0.000 1.077 144 G CA 0.781 45.908 45.100 0.046 0.000 1.098 144 G HN 0.641 nan 8.290 nan 0.000 0.511 145 Y N -1.608 118.716 120.300 0.040 0.000 2.562 145 Y HA 0.892 5.444 4.550 0.002 0.000 0.343 145 Y C -0.534 175.510 175.900 0.240 0.000 1.025 145 Y CA -3.111 54.967 58.100 -0.037 0.000 1.082 145 Y CB 1.627 39.865 38.460 -0.369 0.000 1.264 145 Y HN 0.460 nan 8.280 nan 0.000 0.478 146 F N 3.358 123.449 119.950 0.235 0.000 2.635 146 F HA 0.619 5.147 4.527 0.002 0.000 0.314 146 F C -2.927 173.139 175.800 0.443 0.000 1.119 146 F CA -2.118 56.087 58.000 0.341 0.000 1.000 146 F CB 2.359 41.465 39.000 0.175 0.000 1.278 146 F HN 0.451 nan 8.300 nan 0.000 0.446 147 P HA 0.231 nan 4.420 nan 0.000 0.302 147 P C -0.996 176.269 177.300 -0.058 0.000 1.307 147 P CA -0.228 62.435 63.100 -0.730 0.000 0.754 147 P CB 0.980 32.277 31.700 -0.672 0.000 1.298 148 E N 0.087 120.109 120.200 -0.297 0.000 2.392 148 E HA 0.209 4.560 4.350 0.002 0.000 0.256 148 E C -1.715 174.822 176.600 -0.105 0.000 1.145 148 E CA -1.119 55.162 56.400 -0.199 0.000 0.929 148 E CB -0.384 29.051 29.700 -0.442 0.000 0.998 148 E HN 0.466 nan 8.360 nan 0.000 0.442 149 P HA 0.242 nan 4.420 nan 0.000 0.288 149 P C -1.002 176.253 177.300 -0.074 0.000 1.297 149 P CA -0.590 62.469 63.100 -0.069 0.000 0.864 149 P CB 1.104 32.755 31.700 -0.083 0.000 1.237 150 V N -3.632 116.157 119.914 -0.209 0.000 2.881 150 V HA 0.771 4.892 4.120 0.002 0.000 0.316 150 V C -0.348 175.643 176.094 -0.171 0.000 1.070 150 V CA -0.445 61.691 62.300 -0.273 0.000 0.976 150 V CB 1.385 32.867 31.823 -0.568 0.000 1.038 150 V HN 0.515 nan 8.190 nan 0.000 0.446 151 T N 2.541 117.005 114.554 -0.149 0.000 2.807 151 T HA 0.698 5.050 4.350 0.002 0.000 0.279 151 T C -0.623 173.993 174.700 -0.141 0.000 0.993 151 T CA -0.319 61.711 62.100 -0.116 0.000 0.970 151 T CB 1.487 70.299 68.868 -0.094 0.000 0.950 151 T HN 0.748 nan 8.240 nan 0.000 0.441 152 V N 3.859 123.694 119.914 -0.132 0.000 2.540 152 V HA 0.753 4.875 4.120 0.002 0.000 0.302 152 V C 0.330 176.314 176.094 -0.185 0.000 1.035 152 V CA -0.827 61.353 62.300 -0.199 0.000 0.873 152 V CB 1.862 33.565 31.823 -0.199 0.000 0.992 152 V HN 1.107 nan 8.190 nan 0.000 0.428 153 T N -0.006 114.391 114.554 -0.262 0.000 2.907 153 T HA 0.754 5.106 4.350 0.002 0.000 0.290 153 T C -1.465 173.028 174.700 -0.346 0.000 1.066 153 T CA -0.763 61.234 62.100 -0.172 0.000 1.012 153 T CB 1.989 70.814 68.868 -0.071 0.000 1.184 153 T HN 0.470 nan 8.240 nan 0.000 0.522 154 W N 0.677 121.958 121.300 -0.032 0.000 2.683 154 W HA 0.536 5.197 4.660 0.002 0.000 0.329 154 W C -0.224 176.284 176.519 -0.018 0.000 1.037 154 W CA -0.468 56.859 57.345 -0.031 0.000 1.232 154 W CB 1.124 30.557 29.460 -0.046 0.000 1.390 154 W HN 0.811 nan 8.180 nan 0.000 0.465 155 N N 2.034 120.858 118.700 0.206 0.000 2.705 155 N HA -0.235 4.506 4.740 0.002 0.000 0.255 155 N C 0.160 175.715 175.510 0.075 0.000 1.008 155 N CA 1.658 54.783 53.050 0.126 0.000 0.742 155 N CB -1.576 36.993 38.487 0.137 0.000 0.906 155 N HN 0.517 nan 8.380 nan 0.000 0.541 156 S N -2.407 113.314 115.700 0.036 0.000 3.581 156 S HA -0.148 4.323 4.470 0.002 0.000 0.354 156 S C 1.399 176.014 174.600 0.025 0.000 1.059 156 S CA 1.853 60.060 58.200 0.012 0.000 1.060 156 S CB -1.563 61.642 63.200 0.009 0.000 0.908 156 S HN 1.613 nan 8.310 nan 0.000 0.475 157 G N -0.796 108.033 108.800 0.048 0.000 2.176 157 G HA2 -0.341 3.621 3.960 0.002 0.000 0.253 157 G HA3 -0.341 3.621 3.960 0.002 0.000 0.253 157 G C 0.836 175.770 174.900 0.057 0.000 0.979 157 G CA 0.658 45.789 45.100 0.053 0.000 0.641 157 G HN 0.837 nan 8.290 nan 0.000 0.530 158 S N -0.436 115.302 115.700 0.062 0.000 2.423 158 S HA 0.173 4.644 4.470 0.002 0.000 0.231 158 S C 1.057 175.688 174.600 0.051 0.000 1.014 158 S CA 0.659 58.890 58.200 0.052 0.000 0.965 158 S CB -0.006 63.225 63.200 0.053 0.000 0.785 158 S HN 0.500 nan 8.310 nan 0.000 0.495 159 L N 1.562 122.831 121.223 0.076 0.000 2.287 159 L HA 0.366 4.707 4.340 0.002 0.000 0.287 159 L C 0.751 177.651 176.870 0.049 0.000 1.022 159 L CA -0.314 54.553 54.840 0.045 0.000 0.814 159 L CB 1.653 43.732 42.059 0.034 0.000 1.217 159 L HN 0.185 nan 8.230 nan 0.000 0.420 160 S N -1.503 114.204 115.700 0.012 0.000 2.658 160 S HA -0.076 4.395 4.470 0.002 0.000 0.277 160 S C 1.590 176.180 174.600 -0.017 0.000 1.078 160 S CA 0.329 58.536 58.200 0.012 0.000 1.124 160 S CB 0.191 63.407 63.200 0.026 0.000 1.016 160 S HN 0.573 nan 8.310 nan 0.000 0.543 161 S N 1.992 117.677 115.700 -0.025 0.000 2.399 161 S HA 0.128 4.600 4.470 0.002 0.000 0.231 161 S C 1.711 176.283 174.600 -0.045 0.000 1.022 161 S CA 1.166 59.350 58.200 -0.026 0.000 0.983 161 S CB -1.062 62.125 63.200 -0.021 0.000 0.803 161 S HN 0.755 nan 8.310 nan 0.000 0.480 162 G N 0.651 109.399 108.800 -0.087 0.000 3.371 162 G HA2 0.477 4.438 3.960 0.002 0.000 0.248 162 G HA3 0.477 4.438 3.960 0.002 0.000 0.248 162 G C -0.173 174.596 174.900 -0.219 0.000 1.161 162 G CA -0.215 44.804 45.100 -0.136 0.000 0.796 162 G HN 0.395 nan 8.290 nan 0.000 0.539 163 V N 2.305 122.118 119.914 -0.168 0.000 2.547 163 V HA 0.560 4.681 4.120 0.002 0.000 0.299 163 V C -0.247 175.766 176.094 -0.135 0.000 1.040 163 V CA -0.827 61.345 62.300 -0.213 0.000 0.913 163 V CB 1.459 33.248 31.823 -0.056 0.000 0.992 163 V HN 0.597 nan 8.190 nan 0.000 0.449 164 H N 0.764 119.765 119.070 -0.115 0.000 3.046 164 H HA 0.601 5.159 4.556 0.003 0.000 0.361 164 H C -1.487 173.702 175.328 -0.231 0.000 1.235 164 H CA -0.799 55.138 56.048 -0.185 0.000 1.146 164 H CB 2.155 31.742 29.762 -0.291 0.000 1.859 164 H HN 0.439 nan 8.280 nan 0.000 0.548 165 T N 2.606 117.127 114.554 -0.054 0.000 2.824 165 T HA 0.365 4.717 4.350 0.002 0.000 0.282 165 T C -0.460 174.167 174.700 -0.122 0.000 0.993 165 T CA -0.508 61.574 62.100 -0.030 0.000 0.967 165 T CB 0.608 69.508 68.868 0.054 0.000 0.960 165 T HN 0.274 nan 8.240 nan 0.000 0.441 166 F N 3.285 123.330 119.950 0.158 0.000 2.375 166 F HA 0.420 4.948 4.527 0.002 0.000 0.333 166 F C -1.758 174.100 175.800 0.097 0.000 1.104 166 F CA -2.334 55.737 58.000 0.119 0.000 1.149 166 F CB 0.225 39.297 39.000 0.121 0.000 1.190 166 F HN 0.313 nan 8.300 nan 0.000 0.533 167 P HA 0.109 nan 4.420 nan 0.000 0.267 167 P C -0.885 176.536 177.300 0.201 0.000 1.200 167 P CA -0.283 62.922 63.100 0.176 0.000 0.772 167 P CB 0.396 32.182 31.700 0.143 0.000 0.855 168 A N 2.612 125.542 122.820 0.183 0.000 2.462 168 A HA 0.446 4.768 4.320 0.002 0.000 0.243 168 A C 0.262 177.987 177.584 0.235 0.000 1.076 168 A CA -0.017 52.155 52.037 0.224 0.000 0.773 168 A CB -0.304 18.813 19.000 0.195 0.000 1.010 168 A HN 0.475 nan 8.150 nan 0.000 0.493 169 V N 0.609 120.653 119.914 0.216 0.000 3.001 169 V HA 0.671 4.793 4.120 0.002 0.000 0.314 169 V C -0.299 175.851 176.094 0.093 0.000 1.099 169 V CA -1.075 61.318 62.300 0.156 0.000 0.989 169 V CB 1.630 33.505 31.823 0.086 0.000 1.040 169 V HN 0.724 nan 8.190 nan 0.000 0.434 170 L N 2.370 123.591 121.223 -0.003 0.000 2.325 170 L HA 0.362 4.704 4.340 0.002 0.000 0.284 170 L C 1.360 178.185 176.870 -0.074 0.000 1.089 170 L CA 0.209 54.970 54.840 -0.133 0.000 0.836 170 L CB 1.192 43.147 42.059 -0.173 0.000 1.184 170 L HN 0.967 nan 8.230 nan 0.000 0.444 171 Q N 1.693 121.449 119.800 -0.072 0.000 2.200 171 Q HA -0.044 4.297 4.340 0.002 0.000 0.197 171 Q C 1.093 177.063 176.000 -0.050 0.000 0.953 171 Q CA 1.200 56.979 55.803 -0.040 0.000 0.851 171 Q CB 0.511 29.239 28.738 -0.016 0.000 0.938 171 Q HN 0.882 nan 8.270 nan 0.000 0.488 172 S N 0.262 115.919 115.700 -0.072 0.000 3.896 172 S HA 0.057 4.529 4.470 0.002 0.000 0.187 172 S C 0.569 175.103 174.600 -0.110 0.000 1.007 172 S CA 0.076 58.233 58.200 -0.072 0.000 1.499 172 S CB -0.419 62.747 63.200 -0.057 0.000 0.986 172 S HN 0.400 nan 8.310 nan 0.000 0.827 173 D N 0.963 121.284 120.400 -0.132 0.000 2.368 173 D HA 0.320 4.961 4.640 0.002 0.000 0.218 173 D C 0.244 176.397 176.300 -0.245 0.000 1.112 173 D CA -0.082 53.799 54.000 -0.199 0.000 0.834 173 D CB -0.209 40.469 40.800 -0.205 0.000 0.953 173 D HN 0.375 nan 8.370 nan 0.000 0.505 174 L N -0.227 120.887 121.223 -0.182 0.000 2.323 174 L HA 0.446 4.787 4.340 0.002 0.000 0.265 174 L C -0.666 176.062 176.870 -0.237 0.000 1.012 174 L CA -1.435 53.324 54.840 -0.136 0.000 0.820 174 L CB 1.475 43.498 42.059 -0.060 0.000 1.334 174 L HN -0.192 nan 8.230 nan 0.000 0.427 175 Y N -0.344 119.761 120.300 -0.324 0.000 2.307 175 Y HA 0.488 5.039 4.550 0.002 0.000 0.324 175 Y C 0.316 175.900 175.900 -0.526 0.000 1.238 175 Y CA -0.176 57.614 58.100 -0.517 0.000 1.280 175 Y CB 1.708 39.610 38.460 -0.929 0.000 1.248 175 Y HN 0.375 nan 8.280 nan 0.000 0.508 176 T N 4.073 118.616 114.554 -0.019 0.000 2.952 176 T HA 0.648 4.999 4.350 0.002 0.000 0.305 176 T C -1.469 173.363 174.700 0.221 0.000 1.064 176 T CA -0.721 61.455 62.100 0.126 0.000 1.008 176 T CB 1.104 70.027 68.868 0.091 0.000 1.078 176 T HN 0.487 nan 8.240 nan 0.000 0.459 177 L N -0.228 121.169 121.223 0.290 0.000 2.403 177 L HA 1.029 5.370 4.340 0.002 0.000 0.253 177 L C -0.663 176.338 176.870 0.218 0.000 1.045 177 L CA -0.736 54.254 54.840 0.250 0.000 0.845 177 L CB 1.708 43.930 42.059 0.271 0.000 1.447 177 L HN 0.494 nan 8.230 nan 0.000 0.411 178 S N -0.363 115.494 115.700 0.262 0.000 2.599 178 S HA 0.844 5.315 4.470 0.002 0.000 0.294 178 S C -1.044 173.802 174.600 0.410 0.000 1.094 178 S CA -0.609 57.757 58.200 0.275 0.000 0.931 178 S CB 1.801 65.130 63.200 0.215 0.000 1.093 178 S HN 0.889 nan 8.310 nan 0.000 0.488 179 S N 0.760 116.675 115.700 0.357 0.000 2.542 179 S HA 0.736 5.208 4.470 0.002 0.000 0.293 179 S C -0.977 173.874 174.600 0.418 0.000 1.089 179 S CA -0.484 57.948 58.200 0.386 0.000 0.961 179 S CB 1.521 64.937 63.200 0.360 0.000 1.062 179 S HN 0.619 nan 8.310 nan 0.000 0.483 180 S N 2.632 118.438 115.700 0.177 0.000 2.482 180 S HA 0.796 5.268 4.470 0.002 0.000 0.303 180 S C -1.282 173.033 174.600 -0.475 0.000 1.091 180 S CA -0.530 57.601 58.200 -0.115 0.000 1.057 180 S CB 1.383 64.462 63.200 -0.200 0.000 1.031 180 S HN 0.844 nan 8.310 nan 0.000 0.485 181 V N 4.225 123.711 119.914 -0.714 0.000 2.760 181 V HA 0.720 4.842 4.120 0.002 0.000 0.309 181 V C -0.973 174.777 176.094 -0.574 0.000 1.077 181 V CA -0.170 61.619 62.300 -0.852 0.000 0.910 181 V CB 2.321 33.219 31.823 -1.543 0.000 1.008 181 V HN 1.004 nan 8.190 nan 0.000 0.424 182 T N 6.179 120.494 114.554 -0.400 0.000 2.792 182 T HA 0.698 5.049 4.350 0.002 0.000 0.280 182 T C -0.568 174.008 174.700 -0.207 0.000 0.990 182 T CA -0.326 61.614 62.100 -0.267 0.000 0.960 182 T CB 1.326 70.089 68.868 -0.175 0.000 0.939 182 T HN 1.110 nan 8.240 nan 0.000 0.439 183 V N 1.403 121.215 119.914 -0.170 0.000 3.040 183 V HA 0.832 4.953 4.120 0.002 0.000 0.312 183 V C -3.112 172.963 176.094 -0.032 0.000 1.115 183 V CA -3.432 58.811 62.300 -0.095 0.000 0.998 183 V CB 1.863 33.636 31.823 -0.083 0.000 1.042 183 V HN 0.463 nan 8.190 nan 0.000 0.433 184 P HA 0.195 nan 4.420 nan 0.000 0.269 184 P C 0.950 178.290 177.300 0.067 0.000 1.209 184 P CA 0.395 63.510 63.100 0.024 0.000 0.776 184 P CB 0.829 32.542 31.700 0.021 0.000 0.876 185 S N 0.524 116.266 115.700 0.070 0.000 2.447 185 S HA -0.147 4.325 4.470 0.002 0.000 0.233 185 S C 1.701 176.352 174.600 0.084 0.000 1.006 185 S CA 1.328 59.591 58.200 0.106 0.000 0.957 185 S CB -1.361 61.888 63.200 0.080 0.000 0.773 185 S HN 0.535 nan 8.310 nan 0.000 0.507 186 S N 0.915 116.648 115.700 0.054 0.000 2.481 186 S HA -0.037 4.435 4.470 0.002 0.000 0.231 186 S C 1.581 176.207 174.600 0.043 0.000 0.996 186 S CA 1.051 59.272 58.200 0.035 0.000 0.942 186 S CB -0.941 62.273 63.200 0.023 0.000 0.768 186 S HN 0.566 nan 8.310 nan 0.000 0.520 187 T N -0.408 114.192 114.554 0.077 0.000 3.010 187 T HA 0.175 4.526 4.350 0.002 0.000 0.252 187 T C -0.184 174.616 174.700 0.167 0.000 1.047 187 T CA 0.347 62.504 62.100 0.095 0.000 1.140 187 T CB -0.078 68.839 68.868 0.083 0.000 0.885 187 T HN 0.678 nan 8.240 nan 0.000 0.464 188 W N 2.678 123.970 121.300 -0.014 0.000 2.883 188 W HA 0.454 5.116 4.660 0.003 0.000 0.335 188 W C -2.672 173.843 176.519 -0.005 0.000 1.083 188 W CA -2.313 55.028 57.345 -0.008 0.000 1.233 188 W CB 1.849 31.299 29.460 -0.017 0.000 1.412 188 W HN -0.213 nan 8.180 nan 0.000 0.490 189 P HA -0.005 nan 4.420 nan 0.000 0.257 189 P C 1.340 178.377 177.300 -0.439 0.000 1.325 189 P CA 0.680 63.061 63.100 -1.198 0.000 0.850 189 P CB 0.712 31.602 31.700 -1.350 0.000 1.324 190 S N 0.436 116.008 115.700 -0.213 0.000 2.368 190 S HA -0.181 4.290 4.470 0.002 0.000 0.226 190 S C 0.732 175.304 174.600 -0.047 0.000 1.044 190 S CA 1.293 59.435 58.200 -0.097 0.000 1.062 190 S CB -0.445 62.732 63.200 -0.039 0.000 0.931 190 S HN 0.238 nan 8.310 nan 0.000 0.440 191 E N 0.796 121.002 120.200 0.010 0.000 2.221 191 E HA 0.417 4.768 4.350 0.002 0.000 0.268 191 E C -0.273 176.402 176.600 0.125 0.000 0.933 191 E CA -0.431 56.003 56.400 0.057 0.000 0.809 191 E CB 1.701 31.444 29.700 0.072 0.000 1.190 191 E HN 0.495 nan 8.360 nan 0.000 0.406 192 T N -1.431 113.200 114.554 0.128 0.000 2.913 192 T HA 0.375 4.727 4.350 0.002 0.000 0.297 192 T C -0.065 174.787 174.700 0.253 0.000 1.029 192 T CA -0.695 61.523 62.100 0.197 0.000 1.104 192 T CB 0.585 69.535 68.868 0.137 0.000 0.964 192 T HN 0.121 nan 8.240 nan 0.000 0.532 193 V N 2.959 123.072 119.914 0.332 0.000 2.483 193 V HA 0.566 4.687 4.120 0.002 0.000 0.297 193 V C -0.030 176.245 176.094 0.301 0.000 1.027 193 V CA -0.686 61.779 62.300 0.276 0.000 0.855 193 V CB 2.035 33.944 31.823 0.144 0.000 0.995 193 V HN 1.201 nan 8.190 nan 0.000 0.424 194 T N 3.201 117.930 114.554 0.291 0.000 2.876 194 T HA 0.336 4.687 4.350 0.002 0.000 0.289 194 T C -0.700 174.019 174.700 0.032 0.000 1.014 194 T CA -0.371 61.830 62.100 0.168 0.000 0.986 194 T CB 1.623 70.542 68.868 0.084 0.000 1.021 194 T HN 0.819 nan 8.240 nan 0.000 0.458 195 c N 4.254 122.681 118.600 -0.288 0.000 2.285 195 c HA 0.614 5.185 4.570 0.002 0.000 0.335 195 c C -0.294 173.528 174.090 -0.447 0.000 1.267 195 c CA -0.798 55.037 56.329 -0.823 0.000 1.762 195 c CB -1.623 40.247 42.510 -1.066 0.000 2.365 195 c HN 0.921 nan 8.230 nan 0.000 0.527 196 N N 4.099 122.550 118.700 -0.415 0.000 2.444 196 N HA 0.583 5.325 4.740 0.002 0.000 0.262 196 N C -1.222 174.136 175.510 -0.254 0.000 0.974 196 N CA -0.508 52.394 53.050 -0.247 0.000 0.933 196 N CB 1.759 40.148 38.487 -0.164 0.000 1.137 196 N HN 0.484 nan 8.380 nan 0.000 0.498 197 V N 1.052 120.842 119.914 -0.206 0.000 2.487 197 V HA 0.800 4.921 4.120 0.002 0.000 0.298 197 V C -0.314 175.695 176.094 -0.141 0.000 1.028 197 V CA -0.859 61.324 62.300 -0.194 0.000 0.860 197 V CB 1.309 33.006 31.823 -0.209 0.000 0.991 197 V HN 0.794 nan 8.190 nan 0.000 0.427 198 A N 3.129 125.872 122.820 -0.129 0.000 2.331 198 A HA 0.693 5.015 4.320 0.002 0.000 0.320 198 A C -0.610 176.935 177.584 -0.066 0.000 1.138 198 A CA -0.490 51.494 52.037 -0.088 0.000 0.790 198 A CB 0.763 19.712 19.000 -0.085 0.000 1.206 198 A HN 0.981 nan 8.150 nan 0.000 0.470 199 H N 5.364 124.338 119.070 -0.159 0.000 2.736 199 H HA 0.269 4.826 4.556 0.002 0.000 0.271 199 H C -2.081 173.189 175.328 -0.097 0.000 1.184 199 H CA -1.950 54.000 56.048 -0.164 0.000 1.378 199 H CB 1.630 31.293 29.762 -0.164 0.000 1.428 199 H HN 0.468 nan 8.280 nan 0.000 0.500 200 P HA -0.131 nan 4.420 nan 0.000 0.218 200 P C 1.410 178.533 177.300 -0.295 0.000 1.149 200 P CA 1.207 64.171 63.100 -0.226 0.000 0.817 200 P CB 0.228 31.829 31.700 -0.165 0.000 0.785 201 A N 0.937 123.452 122.820 -0.508 0.000 1.948 201 A HA -0.173 4.149 4.320 0.002 0.000 0.220 201 A C 2.217 179.666 177.584 -0.225 0.000 1.177 201 A CA 2.470 54.287 52.037 -0.366 0.000 0.636 201 A CB -1.377 17.389 19.000 -0.391 0.000 0.815 201 A HN 0.424 nan 8.150 nan 0.000 0.449 202 S N -2.370 113.186 115.700 -0.239 0.000 2.557 202 S HA 0.302 4.773 4.470 0.002 0.000 0.223 202 S C 0.555 175.156 174.600 0.002 0.000 0.969 202 S CA 0.729 58.936 58.200 0.011 0.000 0.927 202 S CB -0.237 63.103 63.200 0.233 0.000 0.806 202 S HN 0.762 nan 8.310 nan 0.000 0.489 203 S N 0.904 116.573 115.700 -0.053 0.000 3.533 203 S HA -0.138 4.334 4.470 0.002 0.000 0.347 203 S C 0.147 174.741 174.600 -0.010 0.000 1.101 203 S CA 1.023 59.202 58.200 -0.034 0.000 1.009 203 S CB -2.325 60.862 63.200 -0.021 0.000 0.916 203 S HN 0.768 nan 8.310 nan 0.000 0.496 204 T N 2.281 116.841 114.554 0.009 0.000 2.806 204 T HA 0.481 4.833 4.350 0.002 0.000 0.290 204 T C 0.099 174.790 174.700 -0.014 0.000 0.966 204 T CA -0.205 61.905 62.100 0.017 0.000 1.060 204 T CB 1.019 69.924 68.868 0.060 0.000 0.927 204 T HN 0.210 nan 8.240 nan 0.000 0.485 205 K N 2.398 122.781 120.400 -0.028 0.000 2.541 205 K HA 0.630 4.952 4.320 0.002 0.000 0.250 205 K C -1.472 175.097 176.600 -0.051 0.000 0.950 205 K CA -0.662 55.596 56.287 -0.047 0.000 0.805 205 K CB 2.246 34.720 32.500 -0.044 0.000 1.166 205 K HN 0.292 nan 8.250 nan 0.000 0.430 206 V N 2.362 122.233 119.914 -0.073 0.000 2.656 206 V HA 0.340 4.462 4.120 0.002 0.000 0.307 206 V C -1.041 174.999 176.094 -0.090 0.000 1.051 206 V CA -0.899 61.357 62.300 -0.073 0.000 0.893 206 V CB 2.138 33.910 31.823 -0.085 0.000 0.999 206 V HN 0.701 nan 8.190 nan 0.000 0.426 207 D N 3.472 123.832 120.400 -0.067 0.000 2.440 207 D HA 0.384 5.026 4.640 0.002 0.000 0.239 207 D C -0.527 175.745 176.300 -0.047 0.000 1.084 207 D CA -0.548 53.411 54.000 -0.068 0.000 0.843 207 D CB 2.229 43.005 40.800 -0.040 0.000 1.097 207 D HN 0.349 nan 8.370 nan 0.000 0.531 208 K N 2.083 122.444 120.400 -0.065 0.000 2.367 208 K HA 0.199 4.520 4.320 0.002 0.000 0.263 208 K C -0.422 176.193 176.600 0.026 0.000 1.000 208 K CA -0.682 55.594 56.287 -0.018 0.000 0.891 208 K CB 0.959 33.441 32.500 -0.030 0.000 1.117 208 K HN 0.071 nan 8.250 nan 0.000 0.443 209 K N 5.105 125.546 120.400 0.069 0.000 2.350 209 K HA 0.181 4.503 4.320 0.002 0.000 0.279 209 K C -0.359 176.344 176.600 0.172 0.000 1.027 209 K CA -0.512 55.849 56.287 0.125 0.000 0.969 209 K CB 0.487 33.055 32.500 0.114 0.000 0.954 209 K HN 0.540 nan 8.250 nan 0.000 0.474 210 I N 5.336 126.053 120.570 0.245 0.000 2.312 210 I HA 0.149 4.320 4.170 0.002 0.000 0.291 210 I C -0.052 176.329 176.117 0.439 0.000 1.031 210 I CA -0.507 60.959 61.300 0.277 0.000 1.293 210 I CB 0.804 38.911 38.000 0.179 0.000 1.403 210 I HN 0.281 nan 8.210 nan 0.000 0.484 211 V N 8.924 129.045 119.914 0.345 0.000 2.513 211 V HA 0.402 4.524 4.120 0.002 0.000 0.299 211 V C -2.009 174.282 176.094 0.327 0.000 1.035 211 V CA -1.703 60.774 62.300 0.295 0.000 0.889 211 V CB 2.007 33.924 31.823 0.157 0.000 0.988 211 V HN 0.595 nan 8.190 nan 0.000 0.440 212 P HA 0.230 nan 4.420 nan 0.000 0.265 212 P C -0.184 177.187 177.300 0.119 0.000 1.193 212 P CA -0.000 63.191 63.100 0.151 0.000 0.765 212 P CB 0.474 32.086 31.700 -0.146 0.000 0.823 213 R N 0.000 120.585 120.500 0.142 0.000 2.786 213 R HA 0.000 4.341 4.340 0.002 0.000 0.208 213 R CA 0.000 56.153 56.100 0.089 0.000 0.921 213 R CB 0.000 30.354 30.300 0.090 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535