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 1i0r_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDVEAFYKIS YGLYIVTSES NGRKCGQIAN TVFQLTSKPV QIAVCLNKEN DATA SEQUENCE DTHNAVKESG AFGVSVLELE TPMEFIGRFG FRKSSEFEKF DGVEYKTGKT DATA SEQUENCE GVPLVTQHAV AVIEAKVVKE CDVGTHTLFV GEAVDAEVLK DAEVLTYADY DATA SEQUENCE HLMKKGKTPR TATVYFES 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.331 55.300 0.051 0.000 0.988 1 M CB 0.000 32.668 32.600 0.114 0.000 1.302 2 D N 3.581 123.968 120.400 -0.020 0.000 2.316 2 D HA 0.177 4.817 4.640 -0.000 0.000 0.245 2 D C 0.810 177.073 176.300 -0.063 0.000 1.171 2 D CA 0.028 54.014 54.000 -0.023 0.000 0.856 2 D CB 1.855 42.627 40.800 -0.048 0.000 1.090 2 D HN 0.484 nan 8.370 nan 0.000 0.476 3 V N 4.278 124.259 119.914 0.112 0.000 2.594 3 V HA -0.179 3.940 4.120 -0.000 0.000 0.253 3 V C 1.903 178.167 176.094 0.284 0.000 1.069 3 V CA 2.319 64.800 62.300 0.301 0.000 1.082 3 V CB -0.377 31.680 31.823 0.390 0.000 0.680 3 V HN 0.736 nan 8.190 nan 0.000 0.469 4 E N -0.129 120.169 120.200 0.164 0.000 2.209 4 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 4 E C 2.108 178.775 176.600 0.112 0.000 0.993 4 E CA 1.202 57.715 56.400 0.188 0.000 0.819 4 E CB -0.293 29.432 29.700 0.041 0.000 0.745 4 E HN 0.728 nan 8.360 nan 0.000 0.477 5 A N 0.329 123.060 122.820 -0.147 0.000 1.933 5 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 5 A C 1.793 179.234 177.584 -0.238 0.000 1.175 5 A CA 1.142 53.018 52.037 -0.269 0.000 0.628 5 A CB -0.858 17.855 19.000 -0.479 0.000 0.814 5 A HN 0.401 nan 8.150 nan 0.000 0.444 6 F N -2.225 117.774 119.950 0.082 0.000 2.365 6 F HA -0.110 4.417 4.527 -0.000 0.000 0.300 6 F C 1.725 177.501 175.800 -0.039 0.000 1.090 6 F CA 0.687 58.676 58.000 -0.019 0.000 1.408 6 F CB -0.412 38.519 39.000 -0.115 0.000 1.060 6 F HN 0.258 nan 8.300 nan 0.000 0.534 7 Y N 0.072 120.489 120.300 0.196 0.000 2.578 7 Y HA -0.007 4.543 4.550 -0.000 0.000 0.297 7 Y C 1.719 177.708 175.900 0.149 0.000 1.176 7 Y CA 0.298 58.506 58.100 0.180 0.000 1.315 7 Y CB -0.253 38.277 38.460 0.116 0.000 1.031 7 Y HN -0.150 nan 8.280 nan 0.000 0.524 8 K N 0.315 120.841 120.400 0.210 0.000 2.426 8 K HA 0.167 4.487 4.320 -0.000 0.000 0.193 8 K C 0.287 176.954 176.600 0.113 0.000 1.028 8 K CA 0.270 56.639 56.287 0.136 0.000 1.047 8 K CB 0.112 32.653 32.500 0.068 0.000 0.821 8 K HN 0.320 nan 8.250 nan 0.000 0.513 9 I N 1.913 122.558 120.570 0.124 0.000 2.529 9 I HA -0.026 4.144 4.170 -0.000 0.000 0.284 9 I C 0.249 176.369 176.117 0.006 0.000 1.082 9 I CA 0.075 61.385 61.300 0.016 0.000 1.406 9 I CB 0.869 38.858 38.000 -0.019 0.000 1.405 9 I HN -0.148 nan 8.210 nan 0.000 0.548 10 S N 5.210 120.849 115.700 -0.103 0.000 2.541 10 S HA 0.613 5.083 4.470 -0.000 0.000 0.283 10 S C -0.934 173.578 174.600 -0.147 0.000 1.196 10 S CA -0.386 57.820 58.200 0.011 0.000 1.062 10 S CB 0.835 64.076 63.200 0.068 0.000 1.009 10 S HN 0.305 nan 8.310 nan 0.000 0.502 11 Y N -0.415 120.024 120.300 0.232 0.000 2.615 11 Y HA 0.653 5.203 4.550 -0.000 0.000 0.341 11 Y C 0.702 176.668 175.900 0.111 0.000 1.089 11 Y CA -1.047 57.165 58.100 0.187 0.000 1.049 11 Y CB 1.078 39.591 38.460 0.088 0.000 1.296 11 Y HN 0.755 nan 8.280 nan 0.000 0.470 12 G N 0.165 109.082 108.800 0.194 0.000 2.568 12 G HA2 0.586 4.546 3.960 -0.000 0.000 0.293 12 G HA3 0.586 4.546 3.960 -0.000 0.000 0.293 12 G C -1.947 172.760 174.900 -0.322 0.000 1.347 12 G CA -0.595 44.416 45.100 -0.148 0.000 1.039 12 G HN 0.448 nan 8.290 nan 0.000 0.523 13 L N -0.546 120.239 121.223 -0.729 0.000 2.410 13 L HA 0.711 5.051 4.340 -0.000 0.000 0.270 13 L C -1.622 174.796 176.870 -0.754 0.000 0.983 13 L CA -0.775 53.770 54.840 -0.491 0.000 0.822 13 L CB 1.589 43.512 42.059 -0.227 0.000 1.285 13 L HN 0.543 nan 8.230 nan 0.000 0.409 14 Y N 3.747 124.000 120.300 -0.078 0.000 2.615 14 Y HA 0.640 5.190 4.550 -0.000 0.000 0.341 14 Y C -0.543 175.282 175.900 -0.125 0.000 1.089 14 Y CA -1.014 57.036 58.100 -0.083 0.000 1.049 14 Y CB 1.605 40.017 38.460 -0.079 0.000 1.296 14 Y HN 0.267 nan 8.280 nan 0.000 0.470 15 I N 2.260 122.842 120.570 0.020 0.000 2.378 15 I HA 0.468 4.638 4.170 -0.000 0.000 0.291 15 I C -1.057 175.019 176.117 -0.067 0.000 0.992 15 I CA -0.995 60.204 61.300 -0.168 0.000 1.154 15 I CB 1.472 39.206 38.000 -0.443 0.000 1.315 15 I HN 0.211 nan 8.210 nan 0.000 0.448 16 V N 5.085 124.963 119.914 -0.060 0.000 2.398 16 V HA 0.477 4.597 4.120 -0.000 0.000 0.286 16 V C 0.273 176.370 176.094 0.005 0.000 1.026 16 V CA -0.356 61.933 62.300 -0.018 0.000 0.868 16 V CB 1.761 33.544 31.823 -0.066 0.000 0.982 16 V HN 0.893 nan 8.190 nan 0.000 0.443 17 T N 1.369 115.959 114.554 0.060 0.000 2.924 17 T HA 0.864 5.214 4.350 -0.000 0.000 0.291 17 T C -0.388 174.363 174.700 0.085 0.000 1.045 17 T CA -0.709 61.449 62.100 0.096 0.000 1.015 17 T CB 2.140 71.081 68.868 0.123 0.000 1.103 17 T HN 0.675 nan 8.240 nan 0.000 0.496 18 S N -0.362 115.376 115.700 0.062 0.000 2.703 18 S HA 0.615 5.085 4.470 -0.000 0.000 0.273 18 S C -2.303 172.289 174.600 -0.014 0.000 1.178 18 S CA -0.664 57.545 58.200 0.015 0.000 0.838 18 S CB 1.708 64.895 63.200 -0.021 0.000 1.178 18 S HN 1.063 nan 8.310 nan 0.000 0.494 19 E N 0.913 121.093 120.200 -0.034 0.000 2.304 19 E HA 0.581 4.931 4.350 -0.000 0.000 0.277 19 E C -1.976 174.602 176.600 -0.038 0.000 0.898 19 E CA -0.292 56.078 56.400 -0.050 0.000 0.764 19 E CB 1.934 31.594 29.700 -0.067 0.000 1.216 19 E HN 0.473 nan 8.360 nan 0.000 0.419 20 S N 3.496 119.177 115.700 -0.030 0.000 2.546 20 S HA 0.407 4.877 4.470 -0.000 0.000 0.272 20 S C -0.749 173.842 174.600 -0.014 0.000 1.140 20 S CA -0.206 57.982 58.200 -0.021 0.000 0.920 20 S CB 0.204 63.395 63.200 -0.015 0.000 1.083 20 S HN 0.720 nan 8.310 nan 0.000 0.476 21 N N 2.714 121.407 118.700 -0.011 0.000 2.725 21 N HA -0.192 4.548 4.740 -0.000 0.000 0.251 21 N C 0.598 176.102 175.510 -0.010 0.000 1.031 21 N CA 0.554 53.600 53.050 -0.007 0.000 0.720 21 N CB -1.229 37.257 38.487 -0.001 0.000 0.930 21 N HN 1.325 nan 8.380 nan 0.000 0.543 22 G N 0.061 108.851 108.800 -0.017 0.000 2.258 22 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.274 22 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.274 22 G C 0.005 174.887 174.900 -0.030 0.000 1.021 22 G CA 0.841 45.928 45.100 -0.021 0.000 0.798 22 G HN 0.700 nan 8.290 nan 0.000 0.507 23 R N -0.043 120.435 120.500 -0.037 0.000 2.476 23 R HA 0.473 4.813 4.340 -0.000 0.000 0.305 23 R C 0.172 176.423 176.300 -0.083 0.000 0.965 23 R CA -0.899 55.174 56.100 -0.045 0.000 0.867 23 R CB 0.815 31.110 30.300 -0.008 0.000 1.176 23 R HN 0.184 nan 8.270 nan 0.000 0.447 24 K N 3.005 123.292 120.400 -0.187 0.000 2.326 24 K HA 0.260 4.580 4.320 -0.000 0.000 0.275 24 K C -0.722 175.846 176.600 -0.053 0.000 1.018 24 K CA -0.257 55.832 56.287 -0.329 0.000 0.962 24 K CB 0.980 32.873 32.500 -1.012 0.000 0.953 24 K HN 0.515 nan 8.250 nan 0.000 0.475 25 C N 0.886 120.247 119.300 0.101 0.000 2.898 25 C HA 0.838 5.297 4.460 -0.000 0.000 0.304 25 C C 0.104 175.321 174.990 0.378 0.000 1.237 25 C CA -0.684 58.489 59.018 0.259 0.000 1.529 25 C CB 1.715 29.527 27.740 0.121 0.000 2.021 25 C HN 0.975 nan 8.230 nan 0.000 0.474 26 G N 1.317 110.319 108.800 0.338 0.000 2.702 26 G HA2 0.688 4.648 3.960 -0.000 0.000 0.296 26 G HA3 0.688 4.648 3.960 -0.000 0.000 0.296 26 G C -1.995 173.046 174.900 0.235 0.000 1.463 26 G CA -0.412 44.855 45.100 0.279 0.000 0.890 26 G HN 0.898 nan 8.290 nan 0.000 0.534 27 Q N 0.493 120.356 119.800 0.105 0.000 2.418 27 Q HA 0.668 5.008 4.340 -0.000 0.000 0.282 27 Q C -1.222 174.775 176.000 -0.006 0.000 1.044 27 Q CA -1.109 54.741 55.803 0.078 0.000 0.813 27 Q CB 1.897 30.665 28.738 0.049 0.000 1.428 27 Q HN 0.392 nan 8.270 nan 0.000 0.402 28 I N 1.402 121.965 120.570 -0.011 0.000 2.575 28 I HA 0.653 4.823 4.170 -0.000 0.000 0.285 28 I C -0.065 176.033 176.117 -0.031 0.000 1.085 28 I CA 0.184 61.449 61.300 -0.058 0.000 1.403 28 I CB 0.887 38.828 38.000 -0.097 0.000 1.409 28 I HN 0.890 nan 8.210 nan 0.000 0.557 29 A N 5.109 127.927 122.820 -0.004 0.000 2.572 29 A HA 0.563 4.883 4.320 -0.000 0.000 0.295 29 A C 0.112 177.742 177.584 0.076 0.000 1.072 29 A CA -0.631 51.414 52.037 0.015 0.000 0.691 29 A CB 1.395 20.404 19.000 0.015 0.000 1.291 29 A HN 0.703 nan 8.150 nan 0.000 0.404 30 N N -0.461 118.223 118.700 -0.027 0.000 2.227 30 N HA 0.054 4.794 4.740 -0.000 0.000 0.196 30 N C -0.284 175.305 175.510 0.132 0.000 1.142 30 N CA 0.534 53.578 53.050 -0.010 0.000 0.887 30 N CB 0.565 38.752 38.487 -0.498 0.000 1.022 30 N HN 0.298 nan 8.380 nan 0.000 0.500 31 T N 1.468 116.067 114.554 0.076 0.000 3.281 31 T HA 0.444 4.794 4.350 -0.000 0.000 0.359 31 T C -0.781 173.965 174.700 0.077 0.000 1.459 31 T CA -0.331 61.925 62.100 0.260 0.000 1.114 31 T CB 0.340 69.331 68.868 0.205 0.000 1.162 31 T HN -0.090 nan 8.240 nan 0.000 0.665 32 V N 3.990 123.726 119.914 -0.298 0.000 2.623 32 V HA 0.706 4.826 4.120 -0.000 0.000 0.304 32 V C -1.023 174.615 176.094 -0.760 0.000 1.054 32 V CA -0.908 61.081 62.300 -0.518 0.000 0.882 32 V CB 1.609 32.761 31.823 -1.119 0.000 1.002 32 V HN 0.662 nan 8.190 nan 0.000 0.424 33 F N 1.548 121.432 119.950 -0.111 0.000 2.641 33 F HA 0.448 4.975 4.527 -0.000 0.000 0.308 33 F C -0.111 175.678 175.800 -0.018 0.000 1.105 33 F CA -0.608 57.365 58.000 -0.046 0.000 0.964 33 F CB 2.103 41.088 39.000 -0.025 0.000 1.294 33 F HN 0.439 nan 8.300 nan 0.000 0.442 34 Q N 2.500 122.405 119.800 0.175 0.000 2.304 34 Q HA 0.385 4.725 4.340 -0.000 0.000 0.260 34 Q C -0.233 175.835 176.000 0.113 0.000 0.965 34 Q CA -0.107 55.765 55.803 0.114 0.000 0.898 34 Q CB 0.949 29.734 28.738 0.079 0.000 1.196 34 Q HN 0.887 nan 8.270 nan 0.000 0.402 35 L N 2.182 123.456 121.223 0.084 0.000 2.388 35 L HA 0.193 4.532 4.340 -0.000 0.000 0.209 35 L C 0.885 177.777 176.870 0.038 0.000 1.061 35 L CA 0.645 55.519 54.840 0.056 0.000 0.834 35 L CB 0.312 42.401 42.059 0.051 0.000 1.029 35 L HN 0.764 nan 8.230 nan 0.000 0.473 36 T N -4.671 109.906 114.554 0.038 0.000 2.864 36 T HA 0.332 4.682 4.350 -0.000 0.000 0.299 36 T C 0.359 175.073 174.700 0.024 0.000 1.166 36 T CA 0.023 62.139 62.100 0.026 0.000 1.007 36 T CB 1.997 70.878 68.868 0.022 0.000 1.219 36 T HN 0.026 nan 8.240 nan 0.000 0.506 37 S N -0.685 115.026 115.700 0.018 0.000 2.526 37 S HA 0.328 4.798 4.470 -0.000 0.000 0.220 37 S C 0.292 174.898 174.600 0.010 0.000 1.017 37 S CA -0.522 57.687 58.200 0.014 0.000 0.930 37 S CB -0.217 62.990 63.200 0.013 0.000 0.856 37 S HN 0.687 nan 8.310 nan 0.000 0.497 38 K N 3.329 123.735 120.400 0.009 0.000 2.592 38 K HA 0.419 4.739 4.320 -0.000 0.000 0.212 38 K C -2.691 173.913 176.600 0.006 0.000 1.013 38 K CA -1.257 55.034 56.287 0.006 0.000 1.034 38 K CB 1.553 34.056 32.500 0.005 0.000 1.292 38 K HN 0.371 nan 8.250 nan 0.000 0.521 39 P HA 0.226 nan 4.420 nan 0.000 0.281 39 P C -0.175 177.130 177.300 0.008 0.000 1.281 39 P CA -0.630 62.472 63.100 0.004 0.000 0.811 39 P CB 0.871 32.571 31.700 0.000 0.000 1.154 40 V N 1.347 121.264 119.914 0.005 0.000 2.479 40 V HA 0.046 4.165 4.120 -0.000 0.000 0.281 40 V C 0.594 176.696 176.094 0.013 0.000 1.031 40 V CA 0.473 62.779 62.300 0.010 0.000 1.038 40 V CB -0.495 31.331 31.823 0.005 0.000 0.981 40 V HN 0.466 nan 8.190 nan 0.000 0.478 41 Q N 4.843 124.661 119.800 0.030 0.000 2.353 41 Q HA 0.620 4.960 4.340 -0.000 0.000 0.268 41 Q C -1.295 174.752 176.000 0.077 0.000 1.045 41 Q CA -0.810 55.023 55.803 0.049 0.000 0.811 41 Q CB 2.839 31.609 28.738 0.053 0.000 1.305 41 Q HN 0.492 nan 8.270 nan 0.000 0.447 42 I N 1.411 122.054 120.570 0.120 0.000 2.509 42 I HA 0.618 4.788 4.170 -0.000 0.000 0.293 42 I C -0.426 175.846 176.117 0.259 0.000 1.020 42 I CA -0.726 60.676 61.300 0.170 0.000 1.088 42 I CB 1.454 39.564 38.000 0.185 0.000 1.267 42 I HN 0.652 nan 8.210 nan 0.000 0.430 43 A N 6.160 129.087 122.820 0.177 0.000 2.324 43 A HA 0.846 5.166 4.320 -0.000 0.000 0.330 43 A C -0.515 177.088 177.584 0.032 0.000 1.165 43 A CA -0.519 51.599 52.037 0.135 0.000 0.813 43 A CB 1.498 20.566 19.000 0.113 0.000 1.197 43 A HN 0.659 nan 8.150 nan 0.000 0.484 44 V N -0.747 119.113 119.914 -0.089 0.000 2.638 44 V HA 0.656 4.776 4.120 -0.000 0.000 0.306 44 V C -0.467 175.621 176.094 -0.009 0.000 1.052 44 V CA -0.849 61.351 62.300 -0.167 0.000 0.885 44 V CB 0.658 32.171 31.823 -0.517 0.000 0.999 44 V HN 1.096 nan 8.190 nan 0.000 0.424 45 C N 6.876 126.201 119.300 0.041 0.000 2.264 45 C HA 0.798 5.258 4.460 -0.000 0.000 0.324 45 C C -0.273 174.824 174.990 0.178 0.000 1.267 45 C CA -0.352 58.722 59.018 0.092 0.000 1.618 45 C CB -0.897 26.870 27.740 0.045 0.000 2.278 45 C HN 0.938 nan 8.230 nan 0.000 0.499 46 L N 6.054 127.436 121.223 0.266 0.000 2.346 46 L HA 0.488 4.827 4.340 -0.000 0.000 0.274 46 L C 0.187 177.139 176.870 0.136 0.000 1.007 46 L CA -0.519 54.476 54.840 0.259 0.000 0.818 46 L CB 1.130 43.392 42.059 0.340 0.000 1.284 46 L HN 0.651 nan 8.230 nan 0.000 0.424 47 N N 1.967 120.566 118.700 -0.168 0.000 2.497 47 N HA 0.021 4.761 4.740 -0.000 0.000 0.268 47 N C 0.594 175.829 175.510 -0.458 0.000 1.171 47 N CA 0.178 52.841 53.050 -0.645 0.000 0.948 47 N CB 1.237 39.393 38.487 -0.552 0.000 1.069 47 N HN 0.597 nan 8.380 nan 0.000 0.460 48 K N 2.306 122.328 120.400 -0.629 0.000 2.360 48 K HA -0.122 4.198 4.320 -0.000 0.000 0.201 48 K C 0.822 177.165 176.600 -0.428 0.000 1.046 48 K CA 1.159 56.932 56.287 -0.856 0.000 0.940 48 K CB 0.223 32.395 32.500 -0.546 0.000 0.748 48 K HN 0.655 nan 8.250 nan 0.000 0.465 49 E N 0.502 120.544 120.200 -0.264 0.000 2.481 49 E HA -0.008 4.342 4.350 -0.000 0.000 0.195 49 E C -0.172 176.393 176.600 -0.058 0.000 1.047 49 E CA -0.039 56.285 56.400 -0.127 0.000 0.867 49 E CB 0.147 29.785 29.700 -0.104 0.000 0.858 49 E HN 0.267 nan 8.360 nan 0.000 0.513 50 N N 1.475 120.148 118.700 -0.045 0.000 2.530 50 N HA 0.002 4.742 4.740 -0.000 0.000 0.277 50 N C 0.325 175.886 175.510 0.084 0.000 1.168 50 N CA -0.088 52.979 53.050 0.028 0.000 0.979 50 N CB 0.850 39.359 38.487 0.037 0.000 1.141 50 N HN -0.077 nan 8.380 nan 0.000 0.459 51 D N 0.571 121.015 120.400 0.072 0.000 2.178 51 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 51 D C 1.093 177.441 176.300 0.079 0.000 0.980 51 D CA 1.429 55.476 54.000 0.077 0.000 0.842 51 D CB -0.039 40.801 40.800 0.067 0.000 0.948 51 D HN 0.511 nan 8.370 nan 0.000 0.472 52 T N -0.295 114.306 114.554 0.078 0.000 2.821 52 T HA -0.172 4.177 4.350 -0.000 0.000 0.267 52 T C 1.721 176.428 174.700 0.012 0.000 1.046 52 T CA 1.360 63.486 62.100 0.044 0.000 1.139 52 T CB -0.318 68.578 68.868 0.046 0.000 0.871 52 T HN 0.371 nan 8.240 nan 0.000 0.454 53 H N 2.198 121.269 119.070 0.001 0.000 2.290 53 H HA -0.073 4.482 4.556 -0.000 0.000 0.298 53 H C 2.145 177.498 175.328 0.043 0.000 1.087 53 H CA 1.952 58.036 56.048 0.059 0.000 1.291 53 H CB -0.164 29.665 29.762 0.111 0.000 1.369 53 H HN 0.160 nan 8.280 nan 0.000 0.492 54 N N 0.452 119.234 118.700 0.137 0.000 2.244 54 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 54 N C 1.978 177.467 175.510 -0.035 0.000 1.016 54 N CA 1.130 54.224 53.050 0.074 0.000 0.866 54 N CB -0.540 38.026 38.487 0.131 0.000 0.980 54 N HN 0.565 nan 8.380 nan 0.000 0.430 55 A N 0.755 123.547 122.820 -0.046 0.000 1.930 55 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 55 A C 2.471 179.974 177.584 -0.136 0.000 1.175 55 A CA 1.074 53.073 52.037 -0.063 0.000 0.627 55 A CB -0.602 18.378 19.000 -0.033 0.000 0.815 55 A HN 0.102 nan 8.150 nan 0.000 0.443 56 V N 0.107 119.858 119.914 -0.271 0.000 2.427 56 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 56 V C 2.478 178.334 176.094 -0.397 0.000 1.051 56 V CA 2.227 64.261 62.300 -0.444 0.000 1.048 56 V CB -0.618 30.637 31.823 -0.948 0.000 0.666 56 V HN 0.659 nan 8.190 nan 0.000 0.456 57 K N 0.127 120.335 120.400 -0.320 0.000 2.057 57 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 57 K C 2.101 178.690 176.600 -0.020 0.000 1.049 57 K CA 1.890 58.142 56.287 -0.058 0.000 0.931 57 K CB -0.037 32.452 32.500 -0.018 0.000 0.714 57 K HN 0.598 nan 8.250 nan 0.000 0.440 58 E N -0.292 119.884 120.200 -0.040 0.000 2.051 58 E HA -0.110 4.240 4.350 -0.000 0.000 0.189 58 E C 2.039 178.627 176.600 -0.021 0.000 0.979 58 E CA 1.368 57.759 56.400 -0.015 0.000 0.803 58 E CB 0.078 29.772 29.700 -0.010 0.000 0.761 58 E HN 0.377 nan 8.360 nan 0.000 0.451 59 S N -0.416 115.259 115.700 -0.042 0.000 2.446 59 S HA 0.071 4.541 4.470 -0.000 0.000 0.225 59 S C 1.755 176.336 174.600 -0.031 0.000 1.016 59 S CA 0.567 58.745 58.200 -0.036 0.000 0.943 59 S CB 0.185 63.359 63.200 -0.043 0.000 0.786 59 S HN 0.377 nan 8.310 nan 0.000 0.508 60 G N 0.703 109.481 108.800 -0.037 0.000 2.160 60 G HA2 0.095 4.055 3.960 -0.000 0.000 0.251 60 G HA3 0.095 4.055 3.960 -0.000 0.000 0.251 60 G C 0.087 174.975 174.900 -0.021 0.000 1.008 60 G CA 0.104 45.198 45.100 -0.010 0.000 0.724 60 G HN 1.522 nan 8.290 nan 0.000 0.514 61 A N -0.982 121.817 122.820 -0.036 0.000 2.606 61 A HA 1.072 5.392 4.320 -0.000 0.000 0.293 61 A C -0.698 176.896 177.584 0.017 0.000 1.082 61 A CA -0.174 51.824 52.037 -0.066 0.000 0.685 61 A CB 1.537 20.486 19.000 -0.086 0.000 1.284 61 A HN 1.801 nan 8.150 nan 0.000 0.408 62 F N -1.033 118.854 119.950 -0.105 0.000 2.668 62 F HA 0.860 5.387 4.527 -0.000 0.000 0.309 62 F C -0.047 175.716 175.800 -0.062 0.000 1.117 62 F CA -0.518 57.418 58.000 -0.106 0.000 0.951 62 F CB 1.112 40.020 39.000 -0.153 0.000 1.323 62 F HN 0.977 nan 8.300 nan 0.000 0.451 63 G N 0.547 109.471 108.800 0.206 0.000 2.481 63 G HA2 0.661 4.621 3.960 -0.000 0.000 0.315 63 G HA3 0.661 4.621 3.960 -0.000 0.000 0.315 63 G C -2.221 172.796 174.900 0.195 0.000 1.231 63 G CA -1.280 43.890 45.100 0.118 0.000 0.968 63 G HN 0.756 nan 8.290 nan 0.000 0.482 64 V N 0.592 120.586 119.914 0.133 0.000 2.577 64 V HA 0.519 4.639 4.120 -0.000 0.000 0.303 64 V C -0.241 175.911 176.094 0.098 0.000 1.042 64 V CA -0.775 61.592 62.300 0.111 0.000 0.872 64 V CB 1.857 33.729 31.823 0.081 0.000 0.998 64 V HN 0.725 nan 8.190 nan 0.000 0.423 65 S N 3.501 119.261 115.700 0.101 0.000 2.433 65 S HA 0.525 4.995 4.470 -0.000 0.000 0.310 65 S C -0.244 174.451 174.600 0.159 0.000 1.097 65 S CA -0.514 57.745 58.200 0.099 0.000 1.103 65 S CB 1.637 64.867 63.200 0.051 0.000 0.992 65 S HN 0.468 nan 8.310 nan 0.000 0.469 66 V N 5.452 125.458 119.914 0.153 0.000 2.389 66 V HA 0.216 4.336 4.120 -0.000 0.000 0.264 66 V C 0.201 176.303 176.094 0.012 0.000 1.049 66 V CA -0.487 61.887 62.300 0.123 0.000 0.932 66 V CB 0.057 31.963 31.823 0.139 0.000 1.011 66 V HN 0.731 nan 8.190 nan 0.000 0.475 67 L N 5.266 126.451 121.223 -0.063 0.000 2.456 67 L HA 0.270 4.610 4.340 -0.000 0.000 0.272 67 L C 1.002 177.854 176.870 -0.031 0.000 1.189 67 L CA -0.042 54.783 54.840 -0.026 0.000 0.846 67 L CB 0.388 42.425 42.059 -0.037 0.000 1.111 67 L HN 0.770 nan 8.230 nan 0.000 0.475 68 E N 2.375 122.578 120.200 0.006 0.000 2.374 68 E HA 0.058 4.407 4.350 -0.000 0.000 0.260 68 E C 0.841 177.439 176.600 -0.003 0.000 1.101 68 E CA -0.760 55.643 56.400 0.005 0.000 0.907 68 E CB 1.012 30.727 29.700 0.025 0.000 1.014 68 E HN 0.484 nan 8.360 nan 0.000 0.427 69 L N 1.800 123.024 121.223 0.002 0.000 2.081 69 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 69 L C 1.419 178.292 176.870 0.004 0.000 1.080 69 L CA 1.989 56.834 54.840 0.008 0.000 0.754 69 L CB -0.443 41.624 42.059 0.014 0.000 0.893 69 L HN 0.721 nan 8.230 nan 0.000 0.433 70 E N -0.619 119.579 120.200 -0.005 0.000 2.368 70 E HA 0.059 4.409 4.350 -0.000 0.000 0.188 70 E C -0.089 176.461 176.600 -0.083 0.000 1.061 70 E CA -0.120 56.267 56.400 -0.021 0.000 0.933 70 E CB -0.141 29.556 29.700 -0.005 0.000 1.091 70 E HN 0.414 nan 8.360 nan 0.000 0.458 71 T N 3.375 117.863 114.554 -0.111 0.000 2.867 71 T HA 0.059 4.409 4.350 -0.000 0.000 0.297 71 T C -2.254 172.324 174.700 -0.204 0.000 0.989 71 T CA -0.972 60.958 62.100 -0.283 0.000 1.159 71 T CB 0.450 69.241 68.868 -0.128 0.000 0.928 71 T HN -0.001 nan 8.240 nan 0.000 0.538 72 P HA 0.122 nan 4.420 nan 0.000 0.268 72 P C 1.167 178.486 177.300 0.032 0.000 1.204 72 P CA -0.352 62.689 63.100 -0.099 0.000 0.768 72 P CB 0.443 32.086 31.700 -0.095 0.000 0.842 73 M N 2.065 121.696 119.600 0.052 0.000 2.202 73 M HA -0.152 4.327 4.480 -0.000 0.000 0.262 73 M C 1.714 178.071 176.300 0.094 0.000 1.063 73 M CA 1.754 57.112 55.300 0.096 0.000 1.097 73 M CB -1.102 31.533 32.600 0.058 0.000 1.382 73 M HN 0.473 nan 8.290 nan 0.000 0.413 74 E N -0.581 119.673 120.200 0.090 0.000 2.106 74 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 74 E C 2.073 178.748 176.600 0.125 0.000 0.984 74 E CA 1.207 57.664 56.400 0.096 0.000 0.806 74 E CB -1.097 28.661 29.700 0.098 0.000 0.750 74 E HN 0.474 nan 8.360 nan 0.000 0.458 75 F N 2.051 122.005 119.950 0.007 0.000 2.146 75 F HA -0.024 4.502 4.527 -0.000 0.000 0.298 75 F C 2.289 178.143 175.800 0.090 0.000 1.096 75 F CA 1.143 59.175 58.000 0.053 0.000 1.275 75 F CB -0.107 38.901 39.000 0.013 0.000 1.008 75 F HN -0.149 nan 8.300 nan 0.000 0.480 76 I N -0.030 120.639 120.570 0.165 0.000 2.286 76 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 76 I C 2.705 178.778 176.117 -0.074 0.000 1.115 76 I CA 1.310 62.635 61.300 0.041 0.000 1.392 76 I CB -1.310 36.717 38.000 0.044 0.000 1.065 76 I HN 0.288 nan 8.210 nan 0.000 0.418 77 G N 0.919 109.664 108.800 -0.091 0.000 2.422 77 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 77 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 77 G C 1.779 176.409 174.900 -0.451 0.000 1.146 77 G CA 0.378 45.312 45.100 -0.278 0.000 0.769 77 G HN 0.324 nan 8.290 nan 0.000 0.547 78 R N -0.596 119.746 120.500 -0.264 0.000 2.105 78 R HA -0.038 4.301 4.340 -0.000 0.000 0.239 78 R C 1.595 177.566 176.300 -0.549 0.000 1.135 78 R CA 1.132 57.022 56.100 -0.349 0.000 0.967 78 R CB -0.380 29.558 30.300 -0.602 0.000 0.861 78 R HN 0.444 nan 8.270 nan 0.000 0.442 79 F N -0.846 118.888 119.950 -0.361 0.000 2.664 79 F HA 0.231 4.758 4.527 -0.000 0.000 0.301 79 F C 1.585 177.229 175.800 -0.260 0.000 1.126 79 F CA -0.060 57.755 58.000 -0.309 0.000 1.373 79 F CB 0.958 39.754 39.000 -0.341 0.000 1.042 79 F HN 0.027 nan 8.300 nan 0.000 0.535 80 G N -0.860 107.775 108.800 -0.274 0.000 3.651 80 G HA2 0.171 4.131 3.960 -0.000 0.000 0.279 80 G HA3 0.171 4.131 3.960 -0.000 0.000 0.279 80 G C -0.312 174.383 174.900 -0.343 0.000 1.024 80 G CA 0.005 44.934 45.100 -0.284 0.000 0.813 80 G HN 0.019 nan 8.290 nan 0.000 0.518 81 F N 0.383 120.307 119.950 -0.044 0.000 2.405 81 F HA 0.497 5.024 4.527 -0.000 0.000 0.355 81 F C 1.290 177.075 175.800 -0.025 0.000 1.121 81 F CA -1.531 56.446 58.000 -0.038 0.000 1.112 81 F CB 2.032 40.995 39.000 -0.063 0.000 1.126 81 F HN -0.083 nan 8.300 nan 0.000 0.481 82 R N 1.465 122.070 120.500 0.174 0.000 2.285 82 R HA 0.029 4.369 4.340 -0.000 0.000 0.213 82 R C -0.212 176.143 176.300 0.091 0.000 1.068 82 R CA 1.034 57.193 56.100 0.098 0.000 1.004 82 R CB -0.172 30.170 30.300 0.070 0.000 0.873 82 R HN 0.186 nan 8.270 nan 0.000 0.467 83 K N 0.316 120.785 120.400 0.114 0.000 2.690 83 K HA 0.267 4.587 4.320 -0.000 0.000 0.243 83 K C -1.607 174.999 176.600 0.011 0.000 0.982 83 K CA -0.178 56.139 56.287 0.049 0.000 0.955 83 K CB 1.391 33.902 32.500 0.019 0.000 1.185 83 K HN 0.198 nan 8.250 nan 0.000 0.467 84 S N -0.090 115.621 115.700 0.018 0.000 2.565 84 S HA 0.436 4.905 4.470 -0.000 0.000 0.274 84 S C -0.435 174.176 174.600 0.018 0.000 1.144 84 S CA -0.850 57.340 58.200 -0.017 0.000 0.849 84 S CB 1.064 64.262 63.200 -0.004 0.000 1.103 84 S HN 0.363 nan 8.310 nan 0.000 0.455 85 S N 0.228 115.945 115.700 0.028 0.000 2.632 85 S HA 0.374 4.844 4.470 -0.000 0.000 0.267 85 S C 0.957 175.624 174.600 0.111 0.000 1.276 85 S CA -0.000 58.245 58.200 0.076 0.000 0.998 85 S CB 0.965 64.228 63.200 0.104 0.000 0.953 85 S HN 0.997 nan 8.310 nan 0.000 0.547 86 E N 0.316 120.607 120.200 0.151 0.000 2.153 86 E HA -0.200 4.149 4.350 -0.000 0.000 0.194 86 E C 1.433 178.194 176.600 0.268 0.000 0.988 86 E CA 1.057 57.590 56.400 0.220 0.000 0.811 86 E CB -0.214 29.573 29.700 0.145 0.000 0.746 86 E HN 0.774 nan 8.360 nan 0.000 0.466 87 F N 1.714 121.715 119.950 0.085 0.000 2.163 87 F HA -0.050 4.477 4.527 -0.000 0.000 0.297 87 F C 1.937 177.762 175.800 0.042 0.000 1.094 87 F CA 1.637 59.683 58.000 0.076 0.000 1.290 87 F CB -0.009 39.016 39.000 0.042 0.000 1.017 87 F HN 0.000 nan 8.300 nan 0.000 0.483 88 E N 0.119 120.362 120.200 0.071 0.000 2.118 88 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 88 E C 2.138 178.598 176.600 -0.234 0.000 0.992 88 E CA 1.446 57.800 56.400 -0.077 0.000 0.804 88 E CB -0.139 29.544 29.700 -0.028 0.000 0.741 88 E HN 0.447 nan 8.360 nan 0.000 0.458 89 K N -0.169 120.078 120.400 -0.255 0.000 2.031 89 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 89 K C 1.624 177.767 176.600 -0.762 0.000 1.049 89 K CA 1.046 56.955 56.287 -0.631 0.000 0.939 89 K CB 0.016 32.108 32.500 -0.679 0.000 0.717 89 K HN 0.074 nan 8.250 nan 0.000 0.438 90 F N 0.857 120.639 119.950 -0.280 0.000 2.746 90 F HA 0.078 4.605 4.527 0.000 0.000 0.297 90 F C 0.436 176.150 175.800 -0.143 0.000 1.113 90 F CA -0.603 57.301 58.000 -0.160 0.000 1.367 90 F CB -0.008 38.904 39.000 -0.147 0.000 1.111 90 F HN -0.077 nan 8.300 nan 0.000 0.590 91 D N 0.457 120.713 120.400 -0.239 0.000 2.451 91 D HA 0.289 4.928 4.640 -0.000 0.000 0.254 91 D C 1.257 177.472 176.300 -0.142 0.000 1.204 91 D CA 1.400 55.158 54.000 -0.403 0.000 0.896 91 D CB 0.348 40.447 40.800 -1.168 0.000 1.136 91 D HN 0.435 nan 8.370 nan 0.000 0.499 92 G N 2.389 111.190 108.800 0.001 0.000 2.159 92 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.256 92 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.256 92 G C 0.188 175.179 174.900 0.151 0.000 0.977 92 G CA 0.215 45.354 45.100 0.065 0.000 0.652 92 G HN 0.598 nan 8.290 nan 0.000 0.531 93 V N 0.915 120.968 119.914 0.232 0.000 2.481 93 V HA 0.493 4.613 4.120 -0.000 0.000 0.286 93 V C 0.664 176.989 176.094 0.386 0.000 1.042 93 V CA -0.529 61.984 62.300 0.356 0.000 0.928 93 V CB 1.860 33.930 31.823 0.412 0.000 0.986 93 V HN 0.431 nan 8.190 nan 0.000 0.462 94 E N 4.844 125.214 120.200 0.285 0.000 2.257 94 E HA 0.409 4.759 4.350 -0.000 0.000 0.278 94 E C -1.306 175.474 176.600 0.299 0.000 1.049 94 E CA -0.238 56.274 56.400 0.187 0.000 0.876 94 E CB 0.636 30.376 29.700 0.067 0.000 1.035 94 E HN 0.690 nan 8.360 nan 0.000 0.419 95 Y N 1.712 122.087 120.300 0.125 0.000 2.725 95 Y HA 0.524 5.073 4.550 -0.000 0.000 0.333 95 Y C -1.674 174.271 175.900 0.075 0.000 1.242 95 Y CA -1.270 56.905 58.100 0.125 0.000 1.059 95 Y CB 0.922 39.504 38.460 0.204 0.000 1.306 95 Y HN 0.475 nan 8.280 nan 0.000 0.454 96 K N -0.197 120.300 120.400 0.161 0.000 2.495 96 K HA 0.794 5.114 4.320 -0.000 0.000 0.268 96 K C -1.697 175.015 176.600 0.187 0.000 1.008 96 K CA -1.013 55.289 56.287 0.025 0.000 0.882 96 K CB 2.204 34.706 32.500 0.004 0.000 1.443 96 K HN 0.668 nan 8.250 nan 0.000 0.447 97 T N 0.870 115.484 114.554 0.101 0.000 2.779 97 T HA 0.444 4.794 4.350 -0.000 0.000 0.280 97 T C 0.034 174.761 174.700 0.046 0.000 0.987 97 T CA -0.624 61.537 62.100 0.102 0.000 0.966 97 T CB 1.431 70.353 68.868 0.090 0.000 0.933 97 T HN 0.707 nan 8.240 nan 0.000 0.442 98 G N 1.291 110.113 108.800 0.035 0.000 2.580 98 G HA2 0.276 4.236 3.960 -0.000 0.000 0.278 98 G HA3 0.276 4.236 3.960 -0.000 0.000 0.278 98 G C 0.821 175.719 174.900 -0.004 0.000 1.212 98 G CA -0.680 44.425 45.100 0.009 0.000 0.939 98 G HN 0.726 nan 8.290 nan 0.000 0.513 99 K N -0.882 119.510 120.400 -0.013 0.000 2.211 99 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 99 K C 2.681 179.268 176.600 -0.023 0.000 1.047 99 K CA 1.798 58.075 56.287 -0.017 0.000 0.935 99 K CB -0.156 32.331 32.500 -0.020 0.000 0.728 99 K HN 0.623 nan 8.250 nan 0.000 0.452 100 T N -2.973 111.561 114.554 -0.033 0.000 3.085 100 T HA 0.074 4.424 4.350 -0.000 0.000 0.263 100 T C 1.470 176.150 174.700 -0.032 0.000 1.127 100 T CA 0.859 62.934 62.100 -0.042 0.000 1.103 100 T CB 0.154 68.982 68.868 -0.068 0.000 0.921 100 T HN 0.385 nan 8.240 nan 0.000 0.510 101 G N 0.699 109.487 108.800 -0.020 0.000 2.194 101 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.236 101 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.236 101 G C 0.202 175.093 174.900 -0.015 0.000 0.987 101 G CA 0.108 45.199 45.100 -0.015 0.000 0.635 101 G HN 1.488 nan 8.290 nan 0.000 0.520 102 V N -0.828 119.076 119.914 -0.016 0.000 2.834 102 V HA 0.768 4.887 4.120 -0.000 0.000 0.301 102 V C -1.869 174.234 176.094 0.014 0.000 1.066 102 V CA -1.873 60.420 62.300 -0.012 0.000 1.052 102 V CB 1.436 33.255 31.823 -0.006 0.000 1.021 102 V HN 0.199 nan 8.190 nan 0.000 0.480 103 P HA 0.391 nan 4.420 nan 0.000 0.287 103 P C -0.908 176.460 177.300 0.114 0.000 1.294 103 P CA -0.216 62.902 63.100 0.031 0.000 0.776 103 P CB 0.921 32.448 31.700 -0.289 0.000 0.889 104 L N 4.284 125.618 121.223 0.185 0.000 2.264 104 L HA 0.288 4.628 4.340 -0.000 0.000 0.287 104 L C 0.383 177.387 176.870 0.223 0.000 1.039 104 L CA -1.051 53.881 54.840 0.154 0.000 0.829 104 L CB 1.321 43.444 42.059 0.106 0.000 1.211 104 L HN 0.106 nan 8.230 nan 0.000 0.427 105 V N 2.661 122.692 119.914 0.195 0.000 2.439 105 V HA 0.026 4.146 4.120 -0.000 0.000 0.271 105 V C 1.352 177.549 176.094 0.172 0.000 1.040 105 V CA 0.417 62.858 62.300 0.235 0.000 1.002 105 V CB 0.992 32.900 31.823 0.142 0.000 1.000 105 V HN 0.941 nan 8.190 nan 0.000 0.477 106 T N 0.920 115.576 114.554 0.170 0.000 3.037 106 T HA 0.073 4.422 4.350 -0.000 0.000 0.251 106 T C 0.780 175.499 174.700 0.032 0.000 1.079 106 T CA -0.027 62.124 62.100 0.086 0.000 1.067 106 T CB 0.061 68.963 68.868 0.057 0.000 0.948 106 T HN 0.548 nan 8.240 nan 0.000 0.496 107 Q N 1.292 121.124 119.800 0.053 0.000 2.289 107 Q HA -0.010 4.329 4.340 -0.000 0.000 0.273 107 Q C -0.179 175.671 176.000 -0.249 0.000 1.029 107 Q CA 0.040 55.744 55.803 -0.165 0.000 0.896 107 Q CB -0.043 28.634 28.738 -0.102 0.000 1.182 107 Q HN 0.495 nan 8.270 nan 0.000 0.385 108 H N -0.539 118.396 119.070 -0.226 0.000 2.958 108 H HA -0.222 4.334 4.556 -0.000 0.000 0.274 108 H C -0.923 174.348 175.328 -0.095 0.000 1.184 108 H CA 0.928 56.836 56.048 -0.233 0.000 1.143 108 H CB -1.683 27.792 29.762 -0.478 0.000 1.297 108 H HN 0.577 nan 8.280 nan 0.000 0.356 109 A N 0.381 123.211 122.820 0.017 0.000 2.304 109 A HA 0.540 4.860 4.320 -0.000 0.000 0.323 109 A C 1.309 178.906 177.584 0.022 0.000 1.195 109 A CA -0.096 51.964 52.037 0.039 0.000 0.826 109 A CB 1.227 20.260 19.000 0.055 0.000 1.184 109 A HN 0.045 nan 8.150 nan 0.000 0.496 110 V N 1.235 121.165 119.914 0.026 0.000 2.719 110 V HA 0.274 4.394 4.120 -0.000 0.000 0.252 110 V C 1.180 177.289 176.094 0.025 0.000 1.065 110 V CA 1.964 64.275 62.300 0.019 0.000 1.086 110 V CB -0.797 31.036 31.823 0.016 0.000 0.700 110 V HN 1.147 nan 8.190 nan 0.000 0.467 111 A N -0.472 122.372 122.820 0.039 0.000 2.612 111 A HA 0.734 5.054 4.320 -0.000 0.000 0.293 111 A C -1.205 176.412 177.584 0.055 0.000 1.075 111 A CA -0.108 51.955 52.037 0.042 0.000 0.680 111 A CB 1.931 20.958 19.000 0.044 0.000 1.279 111 A HN 0.589 nan 8.150 nan 0.000 0.411 112 V N -1.196 118.746 119.914 0.046 0.000 2.789 112 V HA 0.903 5.023 4.120 -0.000 0.000 0.311 112 V C -0.766 175.347 176.094 0.032 0.000 1.073 112 V CA -0.693 61.637 62.300 0.049 0.000 0.921 112 V CB 1.435 33.288 31.823 0.050 0.000 1.009 112 V HN 0.803 nan 8.190 nan 0.000 0.426 113 I N 2.193 122.780 120.570 0.029 0.000 2.647 113 I HA 0.611 4.781 4.170 -0.000 0.000 0.295 113 I C -0.559 175.536 176.117 -0.037 0.000 1.078 113 I CA -0.387 60.911 61.300 -0.003 0.000 1.048 113 I CB 2.392 40.396 38.000 0.006 0.000 1.239 113 I HN 0.899 nan 8.210 nan 0.000 0.421 114 E N 4.563 124.712 120.200 -0.084 0.000 2.199 114 E HA 0.820 5.169 4.350 -0.000 0.000 0.269 114 E C -1.576 174.870 176.600 -0.256 0.000 0.899 114 E CA -0.672 55.640 56.400 -0.146 0.000 0.772 114 E CB 2.090 31.735 29.700 -0.091 0.000 1.155 114 E HN 0.731 nan 8.360 nan 0.000 0.408 115 A N 3.746 126.282 122.820 -0.473 0.000 2.515 115 A HA 0.535 4.855 4.320 -0.000 0.000 0.298 115 A C -1.459 175.808 177.584 -0.528 0.000 1.059 115 A CA -0.992 50.698 52.037 -0.579 0.000 0.698 115 A CB 1.315 19.752 19.000 -0.939 0.000 1.289 115 A HN 0.635 nan 8.150 nan 0.000 0.404 116 K N 1.133 121.353 120.400 -0.300 0.000 2.206 116 K HA 0.662 4.982 4.320 -0.000 0.000 0.264 116 K C -0.943 175.601 176.600 -0.094 0.000 0.967 116 K CA -0.654 55.529 56.287 -0.173 0.000 0.844 116 K CB 1.718 34.161 32.500 -0.094 0.000 1.099 116 K HN 0.243 nan 8.250 nan 0.000 0.441 117 V N 3.897 123.811 119.914 -0.001 0.000 2.529 117 V HA -0.045 4.075 4.120 -0.000 0.000 0.292 117 V C 1.110 177.259 176.094 0.093 0.000 1.028 117 V CA -0.058 62.322 62.300 0.132 0.000 1.074 117 V CB 0.811 32.757 31.823 0.206 0.000 0.958 117 V HN 0.827 nan 8.190 nan 0.000 0.481 118 V N 1.549 121.525 119.914 0.103 0.000 3.604 118 V HA 0.494 4.614 4.120 -0.000 0.000 0.277 118 V C 0.332 176.470 176.094 0.073 0.000 1.399 118 V CA 0.277 62.617 62.300 0.068 0.000 1.034 118 V CB -0.165 31.685 31.823 0.045 0.000 0.824 118 V HN 0.784 nan 8.190 nan 0.000 0.439 119 K N 0.308 120.769 120.400 0.103 0.000 2.578 119 K HA 0.498 4.818 4.320 -0.000 0.000 0.269 119 K C -1.718 174.930 176.600 0.079 0.000 0.941 119 K CA -0.398 55.934 56.287 0.074 0.000 0.847 119 K CB 2.716 35.244 32.500 0.047 0.000 1.397 119 K HN 0.362 nan 8.250 nan 0.000 0.422 120 E N 1.710 121.922 120.200 0.020 0.000 2.210 120 E HA 0.313 4.663 4.350 -0.000 0.000 0.266 120 E C -1.570 174.968 176.600 -0.103 0.000 0.883 120 E CA -0.800 55.550 56.400 -0.082 0.000 0.761 120 E CB 2.245 31.891 29.700 -0.090 0.000 1.156 120 E HN 0.478 nan 8.360 nan 0.000 0.412 121 C N 3.891 123.098 119.300 -0.155 0.000 2.294 121 C HA 0.244 4.704 4.460 -0.000 0.000 0.319 121 C C -0.356 174.552 174.990 -0.136 0.000 1.164 121 C CA -0.745 58.206 59.018 -0.111 0.000 1.497 121 C CB -0.371 27.317 27.740 -0.086 0.000 2.061 121 C HN 0.675 nan 8.230 nan 0.000 0.438 122 D N 3.515 123.855 120.400 -0.101 0.000 2.339 122 D HA 0.160 4.800 4.640 -0.000 0.000 0.256 122 D C 0.789 177.053 176.300 -0.060 0.000 1.214 122 D CA 0.217 54.168 54.000 -0.082 0.000 0.877 122 D CB 1.412 42.181 40.800 -0.052 0.000 1.111 122 D HN 0.617 nan 8.370 nan 0.000 0.478 123 V N 1.834 121.717 119.914 -0.052 0.000 3.006 123 V HA 0.556 4.676 4.120 -0.000 0.000 0.357 123 V C 1.050 177.128 176.094 -0.026 0.000 1.377 123 V CA 0.411 62.683 62.300 -0.046 0.000 1.198 123 V CB 0.018 31.800 31.823 -0.067 0.000 1.216 123 V HN 0.767 nan 8.190 nan 0.000 0.520 124 G N 2.122 110.911 108.800 -0.017 0.000 3.597 124 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.256 124 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.256 124 G C 1.082 175.981 174.900 -0.000 0.000 1.792 124 G CA 0.795 45.889 45.100 -0.010 0.000 1.219 124 G HN 1.234 nan 8.290 nan 0.000 0.577 125 T N -0.976 113.606 114.554 0.046 0.000 3.055 125 T HA 0.293 4.643 4.350 -0.000 0.000 0.265 125 T C 0.909 175.594 174.700 -0.025 0.000 1.111 125 T CA 1.754 63.879 62.100 0.042 0.000 1.118 125 T CB -0.207 68.741 68.868 0.133 0.000 0.909 125 T HN 0.839 nan 8.240 nan 0.000 0.501 126 H N -0.423 118.587 119.070 -0.101 0.000 2.949 126 H HA 0.511 5.066 4.556 -0.000 0.000 0.356 126 H C -0.914 174.359 175.328 -0.092 0.000 1.212 126 H CA -0.974 55.017 56.048 -0.095 0.000 1.136 126 H CB 2.276 31.997 29.762 -0.068 0.000 1.869 126 H HN 0.033 nan 8.280 nan 0.000 0.556 127 T N 2.103 116.694 114.554 0.061 0.000 2.824 127 T HA 0.228 4.577 4.350 -0.000 0.000 0.282 127 T C -0.625 173.884 174.700 -0.319 0.000 0.993 127 T CA -0.662 61.322 62.100 -0.194 0.000 0.967 127 T CB 1.458 70.082 68.868 -0.406 0.000 0.960 127 T HN 0.156 nan 8.240 nan 0.000 0.441 128 L N 4.273 125.311 121.223 -0.308 0.000 2.257 128 L HA 0.581 4.920 4.340 -0.000 0.000 0.290 128 L C -1.345 175.342 176.870 -0.304 0.000 1.044 128 L CA -0.347 54.372 54.840 -0.203 0.000 0.810 128 L CB -0.255 41.743 42.059 -0.101 0.000 1.193 128 L HN 0.521 nan 8.230 nan 0.000 0.425 129 F N 4.635 124.555 119.950 -0.049 0.000 2.410 129 F HA 0.449 4.976 4.527 -0.000 0.000 0.349 129 F C 0.180 176.009 175.800 0.049 0.000 1.117 129 F CA -0.601 57.385 58.000 -0.023 0.000 1.104 129 F CB 1.387 40.323 39.000 -0.106 0.000 1.122 129 F HN 0.074 nan 8.300 nan 0.000 0.483 130 V N 3.281 123.353 119.914 0.263 0.000 2.350 130 V HA 0.637 4.757 4.120 -0.000 0.000 0.276 130 V C 0.360 176.631 176.094 0.295 0.000 1.028 130 V CA -0.607 61.831 62.300 0.231 0.000 0.860 130 V CB 1.019 32.917 31.823 0.125 0.000 0.990 130 V HN 0.891 nan 8.190 nan 0.000 0.453 131 G N 3.083 112.097 108.800 0.356 0.000 2.452 131 G HA2 0.589 4.549 3.960 -0.000 0.000 0.324 131 G HA3 0.589 4.549 3.960 -0.000 0.000 0.324 131 G C -0.883 174.030 174.900 0.022 0.000 1.214 131 G CA -0.482 44.712 45.100 0.157 0.000 0.947 131 G HN 0.667 nan 8.290 nan 0.000 0.478 132 E N 1.130 121.306 120.200 -0.039 0.000 2.229 132 E HA 0.501 4.851 4.350 -0.000 0.000 0.283 132 E C 0.473 177.015 176.600 -0.097 0.000 1.030 132 E CA -0.663 55.712 56.400 -0.041 0.000 0.836 132 E CB 0.991 30.674 29.700 -0.028 0.000 1.068 132 E HN 0.584 nan 8.360 nan 0.000 0.401 133 A N 3.626 126.401 122.820 -0.075 0.000 2.492 133 A HA 0.149 4.468 4.320 -0.000 0.000 0.254 133 A C 0.878 178.415 177.584 -0.078 0.000 1.091 133 A CA -0.081 51.901 52.037 -0.093 0.000 0.768 133 A CB 0.314 19.283 19.000 -0.052 0.000 1.028 133 A HN 0.658 nan 8.150 nan 0.000 0.498 134 V N -0.999 118.858 119.914 -0.095 0.000 3.635 134 V HA 0.351 4.471 4.120 -0.000 0.000 0.266 134 V C 0.204 176.266 176.094 -0.053 0.000 1.316 134 V CA 0.825 63.083 62.300 -0.069 0.000 1.060 134 V CB -0.141 31.636 31.823 -0.077 0.000 0.820 134 V HN 0.742 nan 8.190 nan 0.000 0.447 135 D N -0.522 119.846 120.400 -0.055 0.000 2.623 135 D HA 0.779 5.419 4.640 -0.000 0.000 0.241 135 D C -1.250 175.031 176.300 -0.030 0.000 1.241 135 D CA 0.574 54.553 54.000 -0.035 0.000 0.788 135 D CB 2.293 43.075 40.800 -0.030 0.000 1.413 135 D HN 0.586 nan 8.370 nan 0.000 0.429 136 A N 1.541 124.352 122.820 -0.016 0.000 2.582 136 A HA 0.654 4.974 4.320 -0.000 0.000 0.297 136 A C -1.619 175.966 177.584 0.001 0.000 1.059 136 A CA -0.692 51.341 52.037 -0.006 0.000 0.705 136 A CB 1.298 20.295 19.000 -0.005 0.000 1.279 136 A HN 0.524 nan 8.150 nan 0.000 0.404 137 E N 0.845 121.050 120.200 0.008 0.000 2.366 137 E HA 0.630 4.980 4.350 -0.000 0.000 0.278 137 E C -1.572 175.036 176.600 0.013 0.000 0.923 137 E CA -0.970 55.435 56.400 0.008 0.000 0.761 137 E CB 1.952 31.655 29.700 0.007 0.000 1.231 137 E HN 0.395 nan 8.360 nan 0.000 0.443 138 V N 3.672 123.592 119.914 0.010 0.000 2.432 138 V HA 0.149 4.269 4.120 -0.000 0.000 0.275 138 V C 0.769 176.868 176.094 0.008 0.000 1.043 138 V CA -0.255 62.052 62.300 0.012 0.000 0.925 138 V CB 0.909 32.737 31.823 0.009 0.000 0.985 138 V HN 0.728 nan 8.190 nan 0.000 0.466 139 L N 3.485 124.713 121.223 0.009 0.000 2.537 139 L HA 0.350 4.690 4.340 -0.000 0.000 0.224 139 L C 0.649 177.518 176.870 -0.003 0.000 1.065 139 L CA 0.495 55.337 54.840 0.003 0.000 0.860 139 L CB 0.087 42.149 42.059 0.005 0.000 1.086 139 L HN 0.536 nan 8.230 nan 0.000 0.482 140 K N -0.734 119.666 120.400 0.000 0.000 2.512 140 K HA 0.162 4.482 4.320 -0.000 0.000 0.263 140 K C -0.248 176.352 176.600 0.001 0.000 0.966 140 K CA -0.671 55.615 56.287 -0.003 0.000 0.851 140 K CB 2.173 34.670 32.500 -0.005 0.000 1.395 140 K HN -0.282 nan 8.250 nan 0.000 0.440 141 D N 1.003 121.403 120.400 -0.000 0.000 2.355 141 D HA 0.028 4.668 4.640 -0.000 0.000 0.218 141 D C 0.039 176.341 176.300 0.003 0.000 1.004 141 D CA 0.221 54.222 54.000 0.001 0.000 0.880 141 D CB 0.328 41.129 40.800 0.001 0.000 0.911 141 D HN 0.620 nan 8.370 nan 0.000 0.528 142 A N 0.879 123.701 122.820 0.004 0.000 2.448 142 A HA 0.086 4.406 4.320 -0.000 0.000 0.239 142 A C 0.536 178.124 177.584 0.006 0.000 1.080 142 A CA -0.066 51.975 52.037 0.006 0.000 0.779 142 A CB 0.340 19.346 19.000 0.009 0.000 1.026 142 A HN 0.094 nan 8.150 nan 0.000 0.499 143 E N -0.020 120.184 120.200 0.008 0.000 2.373 143 E HA 0.335 4.685 4.350 -0.000 0.000 0.263 143 E C 0.388 176.990 176.600 0.004 0.000 1.073 143 E CA -0.222 56.182 56.400 0.007 0.000 0.894 143 E CB 1.090 30.797 29.700 0.013 0.000 1.008 143 E HN 0.612 nan 8.360 nan 0.000 0.420 144 V N 0.019 119.933 119.914 -0.001 0.000 2.904 144 V HA 0.354 4.473 4.120 -0.000 0.000 0.305 144 V C 0.006 176.091 176.094 -0.016 0.000 1.067 144 V CA -1.049 61.241 62.300 -0.017 0.000 1.044 144 V CB 1.095 32.901 31.823 -0.029 0.000 1.050 144 V HN 0.451 nan 8.190 nan 0.000 0.475 145 L N 4.368 125.567 121.223 -0.039 0.000 2.265 145 L HA 0.636 4.975 4.340 -0.000 0.000 0.288 145 L C 0.569 177.423 176.870 -0.027 0.000 1.058 145 L CA 0.583 55.414 54.840 -0.015 0.000 0.809 145 L CB 0.993 43.044 42.059 -0.013 0.000 1.179 145 L HN 1.165 nan 8.230 nan 0.000 0.429 146 T N 1.335 115.913 114.554 0.040 0.000 2.902 146 T HA 0.178 4.528 4.350 -0.000 0.000 0.280 146 T C 0.904 175.711 174.700 0.178 0.000 0.992 146 T CA -0.142 62.011 62.100 0.088 0.000 1.015 146 T CB 0.555 69.493 68.868 0.116 0.000 1.044 146 T HN 0.565 nan 8.240 nan 0.000 0.520 147 Y N 1.672 122.039 120.300 0.111 0.000 2.181 147 Y HA 0.043 4.592 4.550 -0.000 0.000 0.288 147 Y C 2.623 178.665 175.900 0.237 0.000 1.146 147 Y CA 1.825 60.029 58.100 0.173 0.000 1.164 147 Y CB -1.001 37.562 38.460 0.173 0.000 0.982 147 Y HN 0.822 nan 8.280 nan 0.000 0.515 148 A N -0.006 122.915 122.820 0.169 0.000 1.933 148 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 148 A C 1.977 179.597 177.584 0.060 0.000 1.175 148 A CA 1.869 53.944 52.037 0.064 0.000 0.628 148 A CB -0.772 18.307 19.000 0.130 0.000 0.814 148 A HN 0.515 nan 8.150 nan 0.000 0.444 149 D N -1.383 119.072 120.400 0.092 0.000 2.084 149 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 149 D C 1.712 178.049 176.300 0.062 0.000 0.990 149 D CA 1.759 55.802 54.000 0.073 0.000 0.826 149 D CB -0.605 40.244 40.800 0.081 0.000 0.971 149 D HN 0.579 nan 8.370 nan 0.000 0.453 150 Y N 1.101 121.390 120.300 -0.020 0.000 2.114 150 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 150 Y C 2.432 178.294 175.900 -0.063 0.000 1.165 150 Y CA 2.016 60.094 58.100 -0.036 0.000 1.148 150 Y CB -0.613 37.836 38.460 -0.017 0.000 0.972 150 Y HN 0.085 nan 8.280 nan 0.000 0.504 151 H N -0.358 118.522 119.070 -0.317 0.000 2.321 151 H HA -0.152 4.403 4.556 -0.000 0.000 0.300 151 H C 2.238 177.403 175.328 -0.271 0.000 1.087 151 H CA 2.394 58.218 56.048 -0.372 0.000 1.319 151 H CB -0.457 29.122 29.762 -0.306 0.000 1.379 151 H HN 0.366 nan 8.280 nan 0.000 0.501 152 L N -0.696 120.489 121.223 -0.064 0.000 1.976 152 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 152 L C 2.527 179.320 176.870 -0.129 0.000 1.071 152 L CA 1.583 56.381 54.840 -0.071 0.000 0.746 152 L CB -0.487 41.559 42.059 -0.022 0.000 0.890 152 L HN 0.330 nan 8.230 nan 0.000 0.432 153 M N -0.276 119.245 119.600 -0.133 0.000 2.073 153 M HA -0.305 4.175 4.480 -0.000 0.000 0.258 153 M C 2.411 178.585 176.300 -0.210 0.000 1.070 153 M CA 1.927 57.145 55.300 -0.137 0.000 1.103 153 M CB -0.589 31.950 32.600 -0.103 0.000 1.321 153 M HN 0.141 nan 8.290 nan 0.000 0.405 154 K N 0.838 121.014 120.400 -0.374 0.000 2.034 154 K HA -0.242 4.078 4.320 -0.000 0.000 0.214 154 K C 1.881 178.315 176.600 -0.277 0.000 1.051 154 K CA 1.919 57.953 56.287 -0.421 0.000 0.931 154 K CB -0.055 32.008 32.500 -0.729 0.000 0.715 154 K HN 0.288 nan 8.250 nan 0.000 0.446 155 K N -1.759 118.482 120.400 -0.264 0.000 2.026 155 K HA -0.096 4.223 4.320 -0.000 0.000 0.208 155 K C 1.543 178.070 176.600 -0.122 0.000 1.048 155 K CA 1.458 57.639 56.287 -0.178 0.000 0.929 155 K CB -0.012 32.398 32.500 -0.151 0.000 0.713 155 K HN 0.560 nan 8.250 nan 0.000 0.439 156 G N -0.158 108.576 108.800 -0.111 0.000 2.935 156 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.213 156 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.213 156 G C -0.169 174.694 174.900 -0.060 0.000 0.984 156 G CA -0.586 44.468 45.100 -0.077 0.000 0.790 156 G HN -0.057 nan 8.290 nan 0.000 0.538 157 K N 0.868 121.231 120.400 -0.062 0.000 2.229 157 K HA 0.339 4.659 4.320 -0.000 0.000 0.250 157 K C 0.251 176.831 176.600 -0.035 0.000 1.016 157 K CA 0.475 56.737 56.287 -0.042 0.000 0.866 157 K CB 0.169 32.646 32.500 -0.038 0.000 1.028 157 K HN 0.196 nan 8.250 nan 0.000 0.514 158 T N 1.563 116.104 114.554 -0.021 0.000 2.837 158 T HA 0.313 4.663 4.350 -0.000 0.000 0.285 158 T C -2.315 172.384 174.700 -0.002 0.000 0.984 158 T CA -1.946 60.146 62.100 -0.012 0.000 1.049 158 T CB 0.813 69.676 68.868 -0.008 0.000 0.947 158 T HN 0.142 nan 8.240 nan 0.000 0.472 159 P HA 0.103 nan 4.420 nan 0.000 0.271 159 P C 0.976 178.295 177.300 0.032 0.000 1.228 159 P CA -0.293 62.818 63.100 0.018 0.000 0.797 159 P CB 0.457 32.170 31.700 0.022 0.000 0.914 160 R N 0.330 120.858 120.500 0.047 0.000 2.103 160 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 160 R C 1.993 178.335 176.300 0.070 0.000 1.142 160 R CA 2.205 58.342 56.100 0.062 0.000 0.960 160 R CB -0.996 29.352 30.300 0.081 0.000 0.858 160 R HN 0.532 nan 8.270 nan 0.000 0.439 161 T N -0.523 114.074 114.554 0.072 0.000 2.932 161 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 161 T C 1.384 176.123 174.700 0.064 0.000 1.131 161 T CA 1.387 63.536 62.100 0.081 0.000 1.107 161 T CB -0.157 68.751 68.868 0.066 0.000 0.824 161 T HN 0.477 nan 8.240 nan 0.000 0.552 162 A N 0.022 122.868 122.820 0.043 0.000 2.072 162 A HA 0.132 4.452 4.320 -0.000 0.000 0.216 162 A C 2.450 180.047 177.584 0.022 0.000 1.156 162 A CA 1.555 53.605 52.037 0.022 0.000 0.701 162 A CB -0.295 18.711 19.000 0.011 0.000 0.816 162 A HN 0.703 nan 8.150 nan 0.000 0.458 163 T N -4.181 110.396 114.554 0.037 0.000 3.019 163 T HA 0.261 4.610 4.350 -0.000 0.000 0.247 163 T C 0.316 175.046 174.700 0.049 0.000 0.992 163 T CA 0.304 62.422 62.100 0.031 0.000 1.036 163 T CB -0.404 68.477 68.868 0.022 0.000 1.063 163 T HN -0.048 nan 8.240 nan 0.000 0.476 164 V N 2.941 122.897 119.914 0.070 0.000 2.427 164 V HA 0.444 4.563 4.120 -0.000 0.000 0.268 164 V C -0.871 175.311 176.094 0.146 0.000 1.046 164 V CA -0.764 61.573 62.300 0.062 0.000 0.970 164 V CB -0.258 31.627 31.823 0.104 0.000 1.001 164 V HN 0.506 nan 8.190 nan 0.000 0.476 165 Y N 6.144 126.376 120.300 -0.113 0.000 2.361 165 Y HA 0.638 5.188 4.550 -0.000 0.000 0.337 165 Y C -1.132 174.659 175.900 -0.182 0.000 0.965 165 Y CA -2.144 55.924 58.100 -0.054 0.000 1.091 165 Y CB 1.594 40.031 38.460 -0.038 0.000 1.182 165 Y HN 0.512 nan 8.280 nan 0.000 0.450 166 F N 5.989 125.666 119.950 -0.455 0.000 2.361 166 F HA 0.338 4.865 4.527 -0.000 0.000 0.364 166 F C 0.201 175.573 175.800 -0.714 0.000 1.117 166 F CA -0.525 57.200 58.000 -0.459 0.000 1.071 166 F CB 1.025 39.910 39.000 -0.190 0.000 1.188 166 F HN 0.495 nan 8.300 nan 0.000 0.464 167 E N 2.970 122.855 120.200 -0.525 0.000 2.212 167 E HA 0.499 4.849 4.350 -0.000 0.000 0.270 167 E C -0.808 175.725 176.600 -0.110 0.000 0.956 167 E CA -0.548 55.636 56.400 -0.359 0.000 0.825 167 E CB 1.954 31.464 29.700 -0.316 0.000 1.167 167 E HN 0.553 nan 8.360 nan 0.000 0.400 168 S N 0.000 115.672 115.700 -0.046 0.000 2.498 168 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 168 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 168 S CB 0.000 63.202 63.200 0.003 0.000 0.593 168 S HN 0.000 nan 8.310 nan 0.000 0.517