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 3inu_1_N DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQSPDS LAVSLGERAT INcKSSSNNK SYLAWYQQKP GQPPKLLIYW DATA SEQUENCE ASTRESGVPD RFSGSGSGTD FTLTISSLQA EDVAVYYcQQ YYSAPLTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LRSPVTKSFN R 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 0.000 176.621 176.600 0.036 0.000 1.382 1 E CA 0.000 56.419 56.400 0.032 0.000 0.976 1 E CB 0.000 29.718 29.700 0.029 0.000 0.812 2 L N 2.318 123.565 121.223 0.040 0.000 2.514 2 L HA 0.097 4.437 4.340 -0.000 0.000 0.280 2 L C 0.116 177.008 176.870 0.037 0.000 1.223 2 L CA 0.515 55.378 54.840 0.038 0.000 0.864 2 L CB 0.527 42.610 42.059 0.040 0.000 1.118 2 L HN 0.302 nan 8.230 nan 0.000 0.494 3 V N 4.477 124.415 119.914 0.039 0.000 2.384 3 V HA 0.424 4.544 4.120 -0.000 0.000 0.287 3 V C 0.104 176.230 176.094 0.053 0.000 1.020 3 V CA -0.737 61.591 62.300 0.048 0.000 0.850 3 V CB 1.550 33.402 31.823 0.048 0.000 0.987 3 V HN 0.575 nan 8.190 nan 0.000 0.436 4 M N 3.708 123.344 119.600 0.059 0.000 2.209 4 M HA 0.459 4.939 4.480 -0.000 0.000 0.355 4 M C -0.090 176.265 176.300 0.090 0.000 1.171 4 M CA -0.042 55.296 55.300 0.065 0.000 1.069 4 M CB 0.974 33.601 32.600 0.044 0.000 1.622 4 M HN 0.503 nan 8.290 nan 0.000 0.459 5 T N 3.868 118.481 114.554 0.097 0.000 2.840 5 T HA 0.473 4.823 4.350 -0.000 0.000 0.287 5 T C -0.150 174.630 174.700 0.133 0.000 0.991 5 T CA -0.658 61.506 62.100 0.107 0.000 0.964 5 T CB 1.537 70.459 68.868 0.090 0.000 0.954 5 T HN 0.512 nan 8.240 nan 0.000 0.438 6 Q N 1.653 121.542 119.800 0.149 0.000 2.226 6 Q HA 0.779 5.119 4.340 -0.000 0.000 0.256 6 Q C -0.402 175.688 176.000 0.151 0.000 0.962 6 Q CA -0.937 54.979 55.803 0.188 0.000 0.887 6 Q CB 1.825 30.697 28.738 0.223 0.000 1.282 6 Q HN 0.776 nan 8.270 nan 0.000 0.449 7 S N 0.151 115.944 115.700 0.155 0.000 2.537 7 S HA 0.630 5.100 4.470 -0.000 0.000 0.271 7 S C -2.896 171.765 174.600 0.102 0.000 1.148 7 S CA -1.257 57.010 58.200 0.111 0.000 0.868 7 S CB 2.000 65.254 63.200 0.089 0.000 1.115 7 S HN 0.346 nan 8.310 nan 0.000 0.461 8 P HA 0.421 nan 4.420 nan 0.000 0.293 8 P C -0.225 177.120 177.300 0.076 0.000 1.304 8 P CA -0.228 62.912 63.100 0.068 0.000 0.767 8 P CB 0.682 32.412 31.700 0.051 0.000 1.247 9 D N -1.211 119.229 120.400 0.066 0.000 2.162 9 D HA 0.003 4.643 4.640 -0.000 0.000 0.203 9 D C 0.484 176.821 176.300 0.062 0.000 0.967 9 D CA 1.395 55.434 54.000 0.065 0.000 0.840 9 D CB 0.051 40.885 40.800 0.057 0.000 0.972 9 D HN 0.330 nan 8.370 nan 0.000 0.482 10 S N -0.288 115.447 115.700 0.058 0.000 2.634 10 S HA 0.675 5.145 4.470 -0.000 0.000 0.296 10 S C -0.854 173.781 174.600 0.058 0.000 1.104 10 S CA -0.865 57.372 58.200 0.062 0.000 0.920 10 S CB 2.853 66.088 63.200 0.058 0.000 1.111 10 S HN 0.118 nan 8.310 nan 0.000 0.493 11 L N 0.493 121.754 121.223 0.064 0.000 2.641 11 L HA 0.788 5.128 4.340 -0.000 0.000 0.261 11 L C -1.634 175.273 176.870 0.062 0.000 0.926 11 L CA -0.312 54.558 54.840 0.050 0.000 0.917 11 L CB 1.116 43.194 42.059 0.032 0.000 1.361 11 L HN 0.958 nan 8.230 nan 0.000 0.417 12 A N 4.385 127.241 122.820 0.060 0.000 2.330 12 A HA 0.906 5.226 4.320 -0.000 0.000 0.313 12 A C -1.494 176.119 177.584 0.047 0.000 1.124 12 A CA -0.545 51.537 52.037 0.076 0.000 0.774 12 A CB 1.772 20.839 19.000 0.111 0.000 1.198 12 A HN 0.720 nan 8.150 nan 0.000 0.465 13 V N 1.859 121.793 119.914 0.033 0.000 2.760 13 V HA 0.409 4.529 4.120 -0.000 0.000 0.309 13 V C 0.395 176.484 176.094 -0.008 0.000 1.077 13 V CA -0.531 61.771 62.300 0.004 0.000 0.910 13 V CB 2.412 34.224 31.823 -0.019 0.000 1.008 13 V HN 1.008 nan 8.190 nan 0.000 0.424 14 S N 3.430 119.119 115.700 -0.017 0.000 2.584 14 S HA 0.308 4.778 4.470 -0.000 0.000 0.270 14 S C -0.124 174.450 174.600 -0.044 0.000 1.346 14 S CA -0.323 57.857 58.200 -0.034 0.000 1.018 14 S CB 0.552 63.734 63.200 -0.031 0.000 0.899 14 S HN 0.554 nan 8.310 nan 0.000 0.542 15 L N 2.713 123.904 121.223 -0.054 0.000 2.559 15 L HA 0.350 4.690 4.340 -0.000 0.000 0.274 15 L C 1.360 178.199 176.870 -0.052 0.000 1.205 15 L CA 1.842 56.649 54.840 -0.054 0.000 0.907 15 L CB -0.699 41.326 42.059 -0.057 0.000 1.153 15 L HN 0.960 nan 8.230 nan 0.000 0.490 16 G N 2.581 111.346 108.800 -0.058 0.000 2.253 16 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.251 16 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.251 16 G C 0.514 175.376 174.900 -0.064 0.000 0.998 16 G CA 0.325 45.388 45.100 -0.061 0.000 0.621 16 G HN 0.626 nan 8.290 nan 0.000 0.524 17 E N 0.283 120.448 120.200 -0.058 0.000 2.410 17 E HA 0.405 4.755 4.350 -0.000 0.000 0.255 17 E C 0.804 177.358 176.600 -0.076 0.000 1.194 17 E CA -0.552 55.814 56.400 -0.057 0.000 0.955 17 E CB 0.490 30.163 29.700 -0.044 0.000 0.988 17 E HN 0.318 nan 8.360 nan 0.000 0.461 18 R N 0.189 120.643 120.500 -0.076 0.000 2.459 18 R HA 0.489 4.829 4.340 -0.000 0.000 0.281 18 R C -1.386 174.854 176.300 -0.100 0.000 1.050 18 R CA -0.231 55.811 56.100 -0.098 0.000 1.055 18 R CB 1.067 31.315 30.300 -0.086 0.000 1.045 18 R HN 0.478 nan 8.270 nan 0.000 0.495 19 A N 2.172 124.911 122.820 -0.135 0.000 2.356 19 A HA 0.528 4.848 4.320 -0.000 0.000 0.310 19 A C -0.918 176.565 177.584 -0.167 0.000 1.075 19 A CA -0.636 51.318 52.037 -0.137 0.000 0.746 19 A CB 1.626 20.533 19.000 -0.155 0.000 1.221 19 A HN 0.783 nan 8.150 nan 0.000 0.443 20 T N -0.199 114.274 114.554 -0.135 0.000 2.893 20 T HA 0.784 5.134 4.350 -0.000 0.000 0.293 20 T C -0.629 173.999 174.700 -0.119 0.000 1.027 20 T CA -0.425 61.590 62.100 -0.143 0.000 0.988 20 T CB 1.009 69.821 68.868 -0.093 0.000 1.043 20 T HN 0.492 nan 8.240 nan 0.000 0.461 21 I N 2.360 122.836 120.570 -0.156 0.000 2.619 21 I HA 0.429 4.599 4.170 -0.000 0.000 0.292 21 I C -0.831 175.312 176.117 0.044 0.000 1.100 21 I CA -1.127 60.131 61.300 -0.070 0.000 1.043 21 I CB 2.314 40.225 38.000 -0.149 0.000 1.239 21 I HN 0.628 nan 8.210 nan 0.000 0.420 22 N N 3.586 122.400 118.700 0.190 0.000 2.384 22 N HA 0.495 5.235 4.740 -0.000 0.000 0.301 22 N C -1.400 174.372 175.510 0.437 0.000 1.133 22 N CA -0.396 52.831 53.050 0.296 0.000 0.853 22 N CB 2.681 41.272 38.487 0.172 0.000 1.241 22 N HN 0.476 nan 8.380 nan 0.000 0.502 23 c N 0.867 119.750 118.600 0.472 0.000 2.441 23 c HA 0.478 5.048 4.570 -0.000 0.000 0.318 23 c C -0.550 173.711 174.090 0.286 0.000 1.222 23 c CA -0.635 55.889 56.329 0.325 0.000 1.474 23 c CB 0.344 42.948 42.510 0.157 0.000 2.125 23 c HN 0.680 nan 8.230 nan 0.000 0.479 24 K N 3.306 123.823 120.400 0.194 0.000 2.426 24 K HA 0.589 4.909 4.320 -0.000 0.000 0.254 24 K C -0.447 176.235 176.600 0.137 0.000 0.936 24 K CA -0.054 56.329 56.287 0.160 0.000 0.801 24 K CB 1.626 34.187 32.500 0.102 0.000 1.139 24 K HN 0.849 nan 8.250 nan 0.000 0.424 25 S N 1.127 116.919 115.700 0.153 0.000 2.489 25 S HA 0.091 4.561 4.470 -0.000 0.000 0.291 25 S C 0.929 175.564 174.600 0.058 0.000 1.151 25 S CA -0.623 57.638 58.200 0.101 0.000 1.082 25 S CB 1.592 64.861 63.200 0.116 0.000 1.019 25 S HN 0.643 nan 8.310 nan 0.000 0.492 26 S N 1.886 117.611 115.700 0.041 0.000 2.584 26 S HA 0.034 4.504 4.470 -0.000 0.000 0.240 26 S C 0.830 175.437 174.600 0.011 0.000 0.975 26 S CA 0.150 58.366 58.200 0.027 0.000 0.949 26 S CB -1.659 61.558 63.200 0.028 0.000 0.761 26 S HN 2.199 nan 8.310 nan 0.000 0.536 27 S N 2.066 117.767 115.700 0.002 0.000 3.610 27 S HA -0.309 4.160 4.470 -0.000 0.000 0.853 27 S C 0.702 175.297 174.600 -0.008 0.000 1.303 27 S CA 1.132 59.331 58.200 -0.001 0.000 0.756 27 S CB -1.716 61.487 63.200 0.005 0.000 0.420 27 S HN 2.066 nan 8.310 nan 0.000 0.328 28 N N 0.713 119.398 118.700 -0.025 0.000 2.844 28 N HA -0.435 4.305 4.740 -0.000 0.000 0.230 28 N C 0.244 175.674 175.510 -0.135 0.000 0.821 28 N CA 3.121 56.121 53.050 -0.085 0.000 1.228 28 N CB -2.094 36.335 38.487 -0.098 0.000 0.992 28 N HN 2.344 nan 8.380 nan 0.000 0.622 29 N N -1.333 117.319 118.700 -0.079 0.000 2.725 29 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 29 N C -1.534 173.898 175.510 -0.130 0.000 1.103 29 N CA 1.488 54.493 53.050 -0.075 0.000 0.707 29 N CB -0.451 37.998 38.487 -0.063 0.000 1.043 29 N HN 0.650 nan 8.380 nan 0.000 0.553 30 K N 0.156 120.443 120.400 -0.189 0.000 2.159 30 K HA 0.404 4.724 4.320 -0.000 0.000 0.266 30 K C -0.272 176.325 176.600 -0.006 0.000 0.975 30 K CA -0.506 55.567 56.287 -0.357 0.000 0.865 30 K CB 1.519 33.288 32.500 -1.218 0.000 1.087 30 K HN 0.140 nan 8.250 nan 0.000 0.446 31 S N 2.294 118.025 115.700 0.053 0.000 2.465 31 S HA 0.217 4.687 4.470 -0.000 0.000 0.279 31 S C -0.356 174.364 174.600 0.199 0.000 1.201 31 S CA -0.578 57.741 58.200 0.199 0.000 1.053 31 S CB 0.021 63.410 63.200 0.314 0.000 0.953 31 S HN 0.289 nan 8.310 nan 0.000 0.488 32 Y N 3.168 123.429 120.300 -0.065 0.000 2.570 32 Y HA 0.456 5.006 4.550 -0.000 0.000 0.336 32 Y C -0.114 175.470 175.900 -0.526 0.000 1.284 32 Y CA -0.621 57.238 58.100 -0.402 0.000 1.761 32 Y CB -0.390 37.767 38.460 -0.505 0.000 1.724 32 Y HN 0.511 nan 8.280 nan 0.000 0.455 33 L N 1.759 122.911 121.223 -0.117 0.000 2.464 33 L HA 0.905 5.245 4.340 -0.000 0.000 0.266 33 L C -1.129 175.769 176.870 0.047 0.000 0.965 33 L CA -0.476 54.271 54.840 -0.155 0.000 0.833 33 L CB 1.464 43.072 42.059 -0.752 0.000 1.296 33 L HN 0.325 nan 8.230 nan 0.000 0.405 34 A N 3.448 126.259 122.820 -0.016 0.000 2.380 34 A HA 0.835 5.155 4.320 -0.000 0.000 0.315 34 A C -2.098 175.291 177.584 -0.326 0.000 1.101 34 A CA -0.450 51.506 52.037 -0.136 0.000 0.771 34 A CB 0.922 19.760 19.000 -0.270 0.000 1.287 34 A HN 0.714 nan 8.150 nan 0.000 0.436 35 W N 0.047 121.259 121.300 -0.147 0.000 2.632 35 W HA 0.662 5.322 4.660 -0.000 0.000 0.328 35 W C -1.157 175.248 176.519 -0.190 0.000 1.044 35 W CA 0.070 57.407 57.345 -0.015 0.000 1.225 35 W CB 1.430 30.939 29.460 0.081 0.000 1.396 35 W HN 0.597 nan 8.180 nan 0.000 0.499 36 Y N 1.115 121.689 120.300 0.456 0.000 2.485 36 Y HA 0.363 4.913 4.550 -0.000 0.000 0.345 36 Y C -0.013 176.048 175.900 0.268 0.000 0.998 36 Y CA -1.343 56.937 58.100 0.299 0.000 1.059 36 Y CB 2.086 40.703 38.460 0.262 0.000 1.234 36 Y HN 0.297 nan 8.280 nan 0.000 0.461 37 Q N 2.836 122.763 119.800 0.211 0.000 2.293 37 Q HA 0.385 4.724 4.340 -0.000 0.000 0.261 37 Q C -1.467 174.497 176.000 -0.059 0.000 0.960 37 Q CA -0.848 54.864 55.803 -0.151 0.000 0.882 37 Q CB 1.791 30.386 28.738 -0.238 0.000 1.275 37 Q HN 0.805 nan 8.270 nan 0.000 0.445 38 Q N 3.657 123.388 119.800 -0.114 0.000 2.292 38 Q HA 0.380 4.720 4.340 -0.000 0.000 0.270 38 Q C -1.560 174.400 176.000 -0.067 0.000 1.024 38 Q CA -0.572 55.219 55.803 -0.021 0.000 0.768 38 Q CB 1.542 30.345 28.738 0.109 0.000 1.250 38 Q HN 0.512 nan 8.270 nan 0.000 0.447 39 K N 3.863 124.234 120.400 -0.048 0.000 2.123 39 K HA 0.476 4.796 4.320 -0.000 0.000 0.259 39 K C -2.498 174.094 176.600 -0.012 0.000 0.960 39 K CA -2.094 54.172 56.287 -0.035 0.000 0.872 39 K CB 1.183 33.666 32.500 -0.028 0.000 1.079 39 K HN 0.447 nan 8.250 nan 0.000 0.440 40 P HA -0.108 nan 4.420 nan 0.000 0.257 40 P C 0.445 177.744 177.300 -0.001 0.000 1.162 40 P CA 1.166 64.269 63.100 0.006 0.000 0.762 40 P CB 0.188 31.897 31.700 0.014 0.000 0.753 41 G N 2.013 110.811 108.800 -0.004 0.000 2.157 41 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.239 41 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.239 41 G C -0.168 174.722 174.900 -0.016 0.000 0.982 41 G CA -0.335 44.760 45.100 -0.009 0.000 0.650 41 G HN 0.592 nan 8.290 nan 0.000 0.527 42 Q N 0.007 119.795 119.800 -0.019 0.000 2.456 42 Q HA 0.607 4.947 4.340 -0.000 0.000 0.283 42 Q C -2.796 173.183 176.000 -0.036 0.000 1.084 42 Q CA -2.159 53.629 55.803 -0.025 0.000 0.801 42 Q CB 2.817 31.543 28.738 -0.020 0.000 1.434 42 Q HN 0.221 nan 8.270 nan 0.000 0.419 43 P HA 0.248 nan 4.420 nan 0.000 0.276 43 P C -2.563 174.708 177.300 -0.049 0.000 1.252 43 P CA -1.476 61.585 63.100 -0.065 0.000 0.802 43 P CB -0.363 31.298 31.700 -0.065 0.000 1.035 44 P HA 0.086 nan 4.420 nan 0.000 0.267 44 P C -0.195 177.143 177.300 0.064 0.000 1.201 44 P CA 0.462 63.556 63.100 -0.012 0.000 0.775 44 P CB 0.348 31.957 31.700 -0.152 0.000 0.854 45 K N 2.651 123.134 120.400 0.138 0.000 2.376 45 K HA 0.352 4.672 4.320 -0.000 0.000 0.257 45 K C -1.000 175.724 176.600 0.206 0.000 0.939 45 K CA -1.001 55.361 56.287 0.124 0.000 0.809 45 K CB 1.006 33.522 32.500 0.026 0.000 1.121 45 K HN 0.285 nan 8.250 nan 0.000 0.425 46 L N 5.769 127.096 121.223 0.174 0.000 2.410 46 L HA 0.128 4.468 4.340 -0.000 0.000 0.273 46 L C 0.119 176.941 176.870 -0.079 0.000 1.144 46 L CA 0.527 55.343 54.840 -0.040 0.000 0.863 46 L CB 0.425 42.438 42.059 -0.077 0.000 1.140 46 L HN 0.862 nan 8.230 nan 0.000 0.463 47 L N 5.061 126.218 121.223 -0.110 0.000 2.433 47 L HA 0.366 4.706 4.340 -0.000 0.000 0.200 47 L C 0.180 177.050 176.870 0.000 0.000 1.059 47 L CA 0.204 54.999 54.840 -0.075 0.000 0.835 47 L CB 0.266 42.284 42.059 -0.068 0.000 1.076 47 L HN 0.507 nan 8.230 nan 0.000 0.481 48 I N -0.560 120.030 120.570 0.033 0.000 2.610 48 I HA 0.207 4.377 4.170 -0.000 0.000 0.289 48 I C -1.357 174.811 176.117 0.086 0.000 1.163 48 I CA -0.766 60.584 61.300 0.085 0.000 1.044 48 I CB 2.329 40.444 38.000 0.191 0.000 1.251 48 I HN -0.037 nan 8.210 nan 0.000 0.424 49 Y N 2.868 123.150 120.300 -0.031 0.000 2.598 49 Y HA 0.591 5.141 4.550 -0.000 0.000 0.340 49 Y C -0.517 175.457 175.900 0.123 0.000 1.038 49 Y CA -1.447 56.614 58.100 -0.064 0.000 1.100 49 Y CB 0.710 39.002 38.460 -0.280 0.000 1.281 49 Y HN 0.550 nan 8.280 nan 0.000 0.488 50 W N 1.627 123.017 121.300 0.151 0.000 6.351 50 W HA -0.286 4.374 4.660 -0.000 0.000 0.403 50 W C 1.147 177.643 176.519 -0.038 0.000 1.540 50 W CA 2.181 59.508 57.345 -0.028 0.000 1.055 50 W CB -1.889 27.527 29.460 -0.073 0.000 2.721 50 W HN 1.483 nan 8.180 nan 0.000 1.542 51 A N -2.060 120.872 122.820 0.187 0.000 3.292 51 A HA -0.407 3.913 4.320 -0.000 0.000 0.241 51 A C 1.660 179.389 177.584 0.242 0.000 0.569 51 A CA 3.840 55.994 52.037 0.194 0.000 1.149 51 A CB -1.907 17.258 19.000 0.274 0.000 1.321 51 A HN 1.582 nan 8.150 nan 0.000 0.679 52 S N -2.694 113.092 115.700 0.143 0.000 2.893 52 S HA 0.439 4.909 4.470 -0.000 0.000 0.258 52 S C 0.162 174.755 174.600 -0.013 0.000 1.034 52 S CA 0.921 59.174 58.200 0.090 0.000 1.167 52 S CB 0.204 63.459 63.200 0.092 0.000 1.137 52 S HN 0.924 nan 8.310 nan 0.000 0.650 53 T N 3.326 117.792 114.554 -0.148 0.000 2.743 53 T HA 0.411 4.761 4.350 -0.000 0.000 0.292 53 T C -0.185 174.314 174.700 -0.335 0.000 0.972 53 T CA -0.433 61.468 62.100 -0.331 0.000 0.967 53 T CB 0.917 69.391 68.868 -0.657 0.000 0.926 53 T HN 0.249 nan 8.240 nan 0.000 0.459 54 R N 2.664 123.095 120.500 -0.115 0.000 2.489 54 R HA 0.086 4.426 4.340 -0.000 0.000 0.287 54 R C 0.706 177.046 176.300 0.068 0.000 1.053 54 R CA -0.335 55.761 56.100 -0.006 0.000 1.036 54 R CB 0.478 30.802 30.300 0.039 0.000 0.966 54 R HN 0.557 nan 8.270 nan 0.000 0.432 55 E N 1.163 121.438 120.200 0.125 0.000 2.418 55 E HA -0.056 4.294 4.350 -0.000 0.000 0.261 55 E C -0.450 176.210 176.600 0.099 0.000 1.070 55 E CA 0.250 56.755 56.400 0.175 0.000 0.931 55 E CB 1.039 30.788 29.700 0.082 0.000 0.954 55 E HN 0.409 nan 8.360 nan 0.000 0.439 56 S N 0.953 116.704 115.700 0.085 0.000 2.544 56 S HA 0.238 4.708 4.470 -0.000 0.000 0.290 56 S C 1.054 175.674 174.600 0.034 0.000 1.276 56 S CA 1.100 59.331 58.200 0.052 0.000 1.075 56 S CB -0.163 63.056 63.200 0.032 0.000 0.849 56 S HN 0.680 nan 8.310 nan 0.000 0.494 57 G N 3.082 111.904 108.800 0.036 0.000 2.241 57 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 57 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 57 G C 0.173 175.096 174.900 0.037 0.000 0.998 57 G CA 0.028 45.147 45.100 0.031 0.000 0.621 57 G HN 0.943 nan 8.290 nan 0.000 0.519 58 V N 4.199 124.135 119.914 0.036 0.000 2.529 58 V HA 0.346 4.466 4.120 -0.000 0.000 0.292 58 V C -0.874 175.293 176.094 0.123 0.000 1.028 58 V CA -0.773 61.551 62.300 0.040 0.000 1.074 58 V CB 0.927 32.748 31.823 -0.004 0.000 0.958 58 V HN 0.309 nan 8.190 nan 0.000 0.481 59 P HA 0.074 nan 4.420 nan 0.000 0.269 59 P C 0.416 177.845 177.300 0.215 0.000 1.209 59 P CA -0.182 63.047 63.100 0.215 0.000 0.776 59 P CB 0.752 32.609 31.700 0.262 0.000 0.876 60 D N 1.790 122.251 120.400 0.102 0.000 2.191 60 D HA -0.216 4.424 4.640 -0.000 0.000 0.195 60 D C 1.975 178.280 176.300 0.009 0.000 1.003 60 D CA 1.505 55.536 54.000 0.052 0.000 0.867 60 D CB -0.162 40.648 40.800 0.016 0.000 0.926 60 D HN 0.548 nan 8.370 nan 0.000 0.450 61 R N -0.343 120.117 120.500 -0.067 0.000 2.193 61 R HA -0.077 4.263 4.340 -0.000 0.000 0.229 61 R C 0.487 176.589 176.300 -0.331 0.000 1.110 61 R CA 0.422 56.377 56.100 -0.242 0.000 0.988 61 R CB -0.651 29.428 30.300 -0.369 0.000 0.871 61 R HN 0.099 nan 8.270 nan 0.000 0.458 62 F N 2.170 122.093 119.950 -0.045 0.000 2.410 62 F HA 0.270 4.797 4.527 -0.000 0.000 0.348 62 F C 0.520 176.278 175.800 -0.071 0.000 1.106 62 F CA -0.191 57.766 58.000 -0.072 0.000 1.163 62 F CB 1.507 40.487 39.000 -0.033 0.000 1.129 62 F HN 0.082 nan 8.300 nan 0.000 0.516 63 S N 1.393 117.120 115.700 0.045 0.000 2.535 63 S HA 0.824 5.294 4.470 -0.000 0.000 0.272 63 S C -0.858 173.717 174.600 -0.043 0.000 1.149 63 S CA -0.815 57.392 58.200 0.010 0.000 0.888 63 S CB 1.397 64.591 63.200 -0.009 0.000 1.110 63 S HN 0.969 nan 8.310 nan 0.000 0.463 64 G N 0.652 109.459 108.800 0.010 0.000 2.481 64 G HA2 0.792 4.752 3.960 -0.000 0.000 0.315 64 G HA3 0.792 4.752 3.960 -0.000 0.000 0.315 64 G C -0.557 174.422 174.900 0.131 0.000 1.231 64 G CA -0.398 44.734 45.100 0.052 0.000 0.968 64 G HN 1.648 nan 8.290 nan 0.000 0.482 65 S N -0.996 114.818 115.700 0.190 0.000 2.685 65 S HA 0.963 5.433 4.470 -0.000 0.000 0.282 65 S C 0.026 174.782 174.600 0.260 0.000 1.159 65 S CA 0.034 58.338 58.200 0.174 0.000 0.833 65 S CB 1.680 64.928 63.200 0.080 0.000 1.151 65 S HN 2.644 nan 8.310 nan 0.000 0.485 66 G N -0.218 108.665 108.800 0.138 0.000 2.497 66 G HA2 0.371 4.331 3.960 -0.000 0.000 0.686 66 G HA3 0.371 4.331 3.960 -0.000 0.000 0.686 66 G C -0.847 174.026 174.900 -0.045 0.000 1.288 66 G CA -0.362 44.712 45.100 -0.042 0.000 0.899 66 G HN 1.510 nan 8.290 nan 0.000 0.608 67 S N -0.569 114.889 115.700 -0.404 0.000 2.543 67 S HA 0.790 5.260 4.470 -0.000 0.000 0.273 67 S C 1.021 175.443 174.600 -0.298 0.000 1.152 67 S CA 1.112 59.226 58.200 -0.143 0.000 0.910 67 S CB 1.296 64.466 63.200 -0.049 0.000 1.105 67 S HN 2.818 nan 8.310 nan 0.000 0.465 68 G N 2.564 111.392 108.800 0.046 0.000 5.229 68 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.250 68 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.250 68 G C 0.912 175.837 174.900 0.041 0.000 1.380 68 G CA 1.349 46.461 45.100 0.019 0.000 0.933 68 G HN 0.767 nan 8.290 nan 0.000 0.731 69 T N 0.235 114.667 114.554 -0.202 0.000 3.028 69 T HA 0.339 4.689 4.350 -0.000 0.000 0.250 69 T C -0.375 174.212 174.700 -0.188 0.000 0.979 69 T CA 0.868 62.920 62.100 -0.080 0.000 1.004 69 T CB 0.359 69.189 68.868 -0.064 0.000 1.120 69 T HN 0.379 nan 8.240 nan 0.000 0.482 70 D N 0.748 120.828 120.400 -0.534 0.000 2.308 70 D HA 0.598 5.238 4.640 -0.000 0.000 0.242 70 D C -1.164 174.732 176.300 -0.672 0.000 1.059 70 D CA -0.190 53.591 54.000 -0.365 0.000 0.830 70 D CB 0.988 41.676 40.800 -0.188 0.000 1.161 70 D HN 0.142 nan 8.370 nan 0.000 0.494 71 F N 0.187 120.223 119.950 0.144 0.000 2.603 71 F HA 0.634 5.160 4.527 -0.000 0.000 0.317 71 F C 0.349 176.354 175.800 0.342 0.000 1.066 71 F CA -0.748 57.396 58.000 0.240 0.000 0.941 71 F CB 2.345 41.506 39.000 0.269 0.000 1.291 71 F HN -0.065 nan 8.300 nan 0.000 0.472 72 T N 2.646 117.504 114.554 0.506 0.000 2.971 72 T HA 0.481 4.831 4.350 -0.000 0.000 0.304 72 T C -1.628 173.050 174.700 -0.036 0.000 1.038 72 T CA -0.448 61.796 62.100 0.239 0.000 1.007 72 T CB 1.693 70.612 68.868 0.084 0.000 1.055 72 T HN 0.443 nan 8.240 nan 0.000 0.451 73 L N 3.261 124.119 121.223 -0.609 0.000 2.307 73 L HA 0.796 5.136 4.340 -0.000 0.000 0.282 73 L C -0.424 176.152 176.870 -0.491 0.000 1.051 73 L CA 0.378 54.660 54.840 -0.930 0.000 0.804 73 L CB 1.397 42.353 42.059 -1.838 0.000 1.197 73 L HN 0.645 nan 8.230 nan 0.000 0.431 74 T N 6.093 120.446 114.554 -0.335 0.000 2.886 74 T HA 0.584 4.934 4.350 -0.000 0.000 0.292 74 T C -0.491 174.056 174.700 -0.254 0.000 1.012 74 T CA -0.201 61.752 62.100 -0.245 0.000 0.982 74 T CB 1.120 69.892 68.868 -0.159 0.000 1.018 74 T HN 0.436 nan 8.240 nan 0.000 0.451 75 I N 2.771 123.165 120.570 -0.294 0.000 2.390 75 I HA 0.213 4.383 4.170 -0.000 0.000 0.283 75 I C 1.368 177.310 176.117 -0.292 0.000 1.016 75 I CA -0.545 60.514 61.300 -0.402 0.000 1.151 75 I CB 1.544 39.264 38.000 -0.465 0.000 1.293 75 I HN 0.639 nan 8.210 nan 0.000 0.458 76 S N 3.798 119.341 115.700 -0.261 0.000 2.404 76 S HA -0.185 4.285 4.470 -0.000 0.000 0.230 76 S C 0.871 175.375 174.600 -0.160 0.000 1.046 76 S CA 1.906 60.001 58.200 -0.175 0.000 1.135 76 S CB -0.218 62.894 63.200 -0.148 0.000 1.056 76 S HN 0.818 nan 8.310 nan 0.000 0.426 77 S N 0.753 116.346 115.700 -0.179 0.000 2.756 77 S HA 0.581 5.051 4.470 -0.000 0.000 0.303 77 S C -0.861 173.644 174.600 -0.158 0.000 1.135 77 S CA -0.913 57.203 58.200 -0.140 0.000 1.066 77 S CB 1.263 64.402 63.200 -0.102 0.000 1.008 77 S HN 0.183 nan 8.310 nan 0.000 0.482 78 L N 3.718 124.860 121.223 -0.135 0.000 2.499 78 L HA 0.286 4.626 4.340 -0.000 0.000 0.273 78 L C 0.102 176.925 176.870 -0.078 0.000 1.195 78 L CA 1.089 55.860 54.840 -0.116 0.000 0.882 78 L CB 0.307 42.318 42.059 -0.079 0.000 1.133 78 L HN 0.710 nan 8.230 nan 0.000 0.483 79 Q N 3.581 123.347 119.800 -0.057 0.000 2.257 79 Q HA 0.402 4.742 4.340 -0.000 0.000 0.262 79 Q C 0.867 176.866 176.000 -0.001 0.000 0.997 79 Q CA 0.045 55.833 55.803 -0.025 0.000 0.873 79 Q CB 1.455 30.189 28.738 -0.007 0.000 1.312 79 Q HN 0.794 nan 8.270 nan 0.000 0.450 80 A N 1.795 124.609 122.820 -0.011 0.000 1.986 80 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 80 A C 1.441 179.031 177.584 0.010 0.000 1.171 80 A CA 1.988 54.016 52.037 -0.014 0.000 0.640 80 A CB -0.284 18.697 19.000 -0.031 0.000 0.811 80 A HN 0.753 nan 8.150 nan 0.000 0.451 81 E N -0.484 119.735 120.200 0.031 0.000 2.489 81 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 81 E C -0.281 176.378 176.600 0.099 0.000 1.057 81 E CA 0.616 57.045 56.400 0.050 0.000 0.866 81 E CB -0.216 29.514 29.700 0.049 0.000 0.916 81 E HN 0.488 nan 8.360 nan 0.000 0.500 82 D N 1.490 121.970 120.400 0.133 0.000 2.349 82 D HA 0.022 4.662 4.640 -0.000 0.000 0.214 82 D C 0.631 177.086 176.300 0.259 0.000 1.063 82 D CA 0.087 54.240 54.000 0.255 0.000 0.847 82 D CB 0.765 41.720 40.800 0.258 0.000 0.933 82 D HN 0.154 nan 8.370 nan 0.000 0.513 83 V N -0.856 119.145 119.914 0.145 0.000 2.479 83 V HA 0.692 4.812 4.120 -0.000 0.000 0.281 83 V C 0.202 176.349 176.094 0.087 0.000 1.031 83 V CA -0.529 61.850 62.300 0.132 0.000 1.038 83 V CB 0.391 32.255 31.823 0.069 0.000 0.981 83 V HN 0.120 nan 8.190 nan 0.000 0.478 84 A N 4.091 126.965 122.820 0.091 0.000 2.438 84 A HA 0.766 5.086 4.320 -0.000 0.000 0.301 84 A C -0.961 176.575 177.584 -0.079 0.000 1.101 84 A CA -0.341 51.652 52.037 -0.073 0.000 0.621 84 A CB 1.125 19.950 19.000 -0.291 0.000 1.350 84 A HN 1.313 nan 8.150 nan 0.000 0.496 85 V N 0.595 120.403 119.914 -0.177 0.000 2.427 85 V HA 0.513 4.633 4.120 -0.000 0.000 0.286 85 V C -1.209 174.667 176.094 -0.363 0.000 1.034 85 V CA -0.148 62.038 62.300 -0.191 0.000 0.893 85 V CB 0.882 32.586 31.823 -0.198 0.000 0.982 85 V HN 0.656 nan 8.190 nan 0.000 0.452 86 Y N 3.670 123.887 120.300 -0.138 0.000 2.352 86 Y HA 0.622 5.172 4.550 -0.000 0.000 0.339 86 Y C -0.502 175.397 175.900 -0.001 0.000 0.992 86 Y CA -0.507 57.624 58.100 0.051 0.000 1.100 86 Y CB 1.567 40.126 38.460 0.165 0.000 1.192 86 Y HN 0.532 nan 8.280 nan 0.000 0.458 87 Y N 1.915 122.524 120.300 0.515 0.000 2.393 87 Y HA 0.499 5.048 4.550 -0.000 0.000 0.341 87 Y C 0.148 176.288 175.900 0.400 0.000 0.988 87 Y CA -1.352 57.008 58.100 0.433 0.000 1.078 87 Y CB 1.258 39.923 38.460 0.342 0.000 1.203 87 Y HN 0.721 nan 8.280 nan 0.000 0.453 88 c N 2.074 120.770 118.600 0.161 0.000 2.398 88 c HA 0.757 5.327 4.570 -0.000 0.000 0.364 88 c C -0.463 173.596 174.090 -0.051 0.000 1.219 88 c CA -0.594 55.476 56.329 -0.431 0.000 2.312 88 c CB 1.056 42.892 42.510 -1.123 0.000 2.428 88 c HN 0.907 nan 8.230 nan 0.000 0.564 89 Q N 1.704 121.413 119.800 -0.151 0.000 2.289 89 Q HA 0.442 4.782 4.340 -0.000 0.000 0.270 89 Q C -1.349 174.568 176.000 -0.139 0.000 1.038 89 Q CA -0.128 55.553 55.803 -0.204 0.000 0.812 89 Q CB 2.063 30.599 28.738 -0.336 0.000 1.300 89 Q HN 0.947 nan 8.270 nan 0.000 0.427 90 Q N 2.461 122.184 119.800 -0.128 0.000 2.267 90 Q HA 0.273 4.613 4.340 -0.000 0.000 0.255 90 Q C -1.156 174.913 176.000 0.115 0.000 0.923 90 Q CA -0.094 55.697 55.803 -0.019 0.000 0.925 90 Q CB 0.427 29.145 28.738 -0.034 0.000 1.195 90 Q HN 0.648 nan 8.270 nan 0.000 0.417 91 Y N 0.727 121.053 120.300 0.045 0.000 2.578 91 Y HA 0.359 4.909 4.550 -0.000 0.000 0.317 91 Y C -0.278 175.759 175.900 0.228 0.000 0.940 91 Y CA -1.096 57.058 58.100 0.091 0.000 1.174 91 Y CB -0.057 38.447 38.460 0.072 0.000 1.198 91 Y HN 0.773 nan 8.280 nan 0.000 0.597 92 Y N 1.848 122.108 120.300 -0.065 0.000 2.347 92 Y HA 0.264 4.814 4.550 -0.000 0.000 0.294 92 Y C 0.495 176.313 175.900 -0.137 0.000 1.117 92 Y CA 0.582 58.573 58.100 -0.181 0.000 1.184 92 Y CB 0.563 38.932 38.460 -0.151 0.000 1.047 92 Y HN 0.298 nan 8.280 nan 0.000 0.546 93 S N -0.109 115.586 115.700 -0.008 0.000 2.537 93 S HA 0.743 5.213 4.470 -0.000 0.000 0.271 93 S C -0.941 173.659 174.600 0.002 0.000 1.148 93 S CA -0.641 57.518 58.200 -0.068 0.000 0.868 93 S CB 0.915 64.110 63.200 -0.010 0.000 1.115 93 S HN 0.491 nan 8.310 nan 0.000 0.461 94 A N 2.929 125.740 122.820 -0.015 0.000 2.407 94 A HA 0.715 5.035 4.320 -0.000 0.000 0.248 94 A C -1.984 175.606 177.584 0.010 0.000 1.082 94 A CA -1.167 50.871 52.037 0.002 0.000 0.785 94 A CB -0.743 18.254 19.000 -0.005 0.000 1.020 94 A HN 0.774 nan 8.150 nan 0.000 0.489 95 P HA 0.287 nan 4.420 nan 0.000 0.280 95 P C -0.555 176.751 177.300 0.009 0.000 1.244 95 P CA -0.221 62.888 63.100 0.015 0.000 0.784 95 P CB 0.503 32.216 31.700 0.021 0.000 0.913 96 L N 2.713 123.935 121.223 -0.003 0.000 2.525 96 L HA 0.142 4.482 4.340 -0.000 0.000 0.278 96 L C 1.078 177.887 176.870 -0.101 0.000 1.218 96 L CA 0.639 55.448 54.840 -0.052 0.000 0.878 96 L CB -0.421 41.592 42.059 -0.077 0.000 1.127 96 L HN 0.555 nan 8.230 nan 0.000 0.492 97 T N -0.754 113.696 114.554 -0.174 0.000 2.903 97 T HA 0.672 5.022 4.350 -0.000 0.000 0.299 97 T C -0.726 173.827 174.700 -0.246 0.000 1.093 97 T CA -0.767 61.267 62.100 -0.110 0.000 1.002 97 T CB 1.595 70.465 68.868 0.003 0.000 1.127 97 T HN 0.153 nan 8.240 nan 0.000 0.488 98 F N 0.453 120.408 119.950 0.008 0.000 2.492 98 F HA 0.687 5.214 4.527 -0.000 0.000 0.327 98 F C 1.276 177.120 175.800 0.074 0.000 1.079 98 F CA -0.579 57.434 58.000 0.022 0.000 0.967 98 F CB 1.672 40.637 39.000 -0.057 0.000 1.169 98 F HN 1.018 nan 8.300 nan 0.000 0.472 99 G N 0.334 109.311 108.800 0.296 0.000 2.684 99 G HA2 0.338 4.297 3.960 -0.000 0.000 0.255 99 G HA3 0.338 4.297 3.960 -0.000 0.000 0.255 99 G C 0.987 176.103 174.900 0.359 0.000 1.219 99 G CA -0.205 45.051 45.100 0.261 0.000 0.901 99 G HN 0.957 nan 8.290 nan 0.000 0.548 100 G N -1.327 107.631 108.800 0.264 0.000 2.848 100 G HA2 0.491 4.451 3.960 -0.000 0.000 0.208 100 G HA3 0.491 4.451 3.960 -0.000 0.000 0.208 100 G C 0.983 176.032 174.900 0.248 0.000 1.152 100 G CA 0.898 46.152 45.100 0.257 0.000 0.789 100 G HN 1.946 nan 8.290 nan 0.000 0.531 101 G N -1.391 107.506 108.800 0.161 0.000 2.722 101 G HA2 0.096 4.056 3.960 -0.000 0.000 0.686 101 G HA3 0.096 4.056 3.960 -0.000 0.000 0.686 101 G C -0.497 174.351 174.900 -0.087 0.000 1.282 101 G CA -0.350 44.557 45.100 -0.322 0.000 0.817 101 G HN 0.638 nan 8.290 nan 0.000 0.605 102 T N 2.120 116.643 114.554 -0.051 0.000 2.848 102 T HA 0.561 4.911 4.350 -0.000 0.000 0.285 102 T C 0.115 174.866 174.700 0.086 0.000 0.995 102 T CA -0.666 61.475 62.100 0.068 0.000 0.970 102 T CB 1.877 70.832 68.868 0.146 0.000 0.976 102 T HN 0.688 nan 8.240 nan 0.000 0.441 103 K N 2.881 123.329 120.400 0.079 0.000 2.234 103 K HA 0.556 4.876 4.320 -0.000 0.000 0.277 103 K C -1.004 175.679 176.600 0.140 0.000 1.038 103 K CA -0.529 55.817 56.287 0.098 0.000 0.888 103 K CB 0.683 33.226 32.500 0.072 0.000 1.091 103 K HN 0.347 nan 8.250 nan 0.000 0.467 104 V N 5.022 125.057 119.914 0.201 0.000 2.370 104 V HA 0.284 4.403 4.120 -0.000 0.000 0.283 104 V C -0.303 175.882 176.094 0.152 0.000 1.023 104 V CA -0.622 61.786 62.300 0.179 0.000 0.857 104 V CB 1.227 33.196 31.823 0.243 0.000 0.985 104 V HN 0.826 nan 8.190 nan 0.000 0.443 105 E N 4.270 124.545 120.200 0.126 0.000 2.320 105 E HA 0.575 4.925 4.350 -0.000 0.000 0.264 105 E C -1.215 175.447 176.600 0.104 0.000 0.923 105 E CA -1.055 55.426 56.400 0.134 0.000 0.796 105 E CB 2.729 32.546 29.700 0.195 0.000 1.262 105 E HN 0.348 nan 8.360 nan 0.000 0.428 106 I N 1.844 122.465 120.570 0.084 0.000 2.342 106 I HA 0.157 4.327 4.170 -0.000 0.000 0.291 106 I C 0.391 176.528 176.117 0.034 0.000 1.010 106 I CA -0.414 60.900 61.300 0.023 0.000 1.308 106 I CB 0.787 38.759 38.000 -0.046 0.000 1.400 106 I HN 0.289 nan 8.210 nan 0.000 0.488 107 K N 6.653 127.065 120.400 0.020 0.000 2.379 107 K HA 0.279 4.599 4.320 -0.000 0.000 0.284 107 K C -0.015 176.483 176.600 -0.169 0.000 1.044 107 K CA -0.173 56.122 56.287 0.012 0.000 0.974 107 K CB 1.202 33.726 32.500 0.041 0.000 0.962 107 K HN 0.527 nan 8.250 nan 0.000 0.474 108 R N 0.743 120.986 120.500 -0.429 0.000 2.855 108 R HA 0.247 4.587 4.340 -0.000 0.000 0.266 108 R C -0.689 175.378 176.300 -0.387 0.000 1.034 108 R CA -0.558 55.205 56.100 -0.561 0.000 0.944 108 R CB 1.795 31.452 30.300 -1.071 0.000 1.219 108 R HN 0.759 nan 8.270 nan 0.000 0.474 109 T N -1.065 113.366 114.554 -0.206 0.000 2.913 109 T HA 0.147 4.497 4.350 -0.000 0.000 0.297 109 T C 0.647 175.406 174.700 0.098 0.000 1.029 109 T CA -0.647 61.437 62.100 -0.027 0.000 1.104 109 T CB 1.201 70.067 68.868 -0.004 0.000 0.964 109 T HN 0.330 nan 8.240 nan 0.000 0.532 110 V N 1.664 121.710 119.914 0.219 0.000 2.843 110 V HA 0.396 4.516 4.120 -0.000 0.000 0.305 110 V C 0.254 176.506 176.094 0.263 0.000 1.120 110 V CA 0.711 63.203 62.300 0.320 0.000 1.254 110 V CB -0.417 31.537 31.823 0.219 0.000 0.901 110 V HN 1.412 nan 8.190 nan 0.000 0.503 111 A N 6.015 129.042 122.820 0.346 0.000 2.459 111 A HA 0.863 5.183 4.320 -0.000 0.000 0.296 111 A C -0.291 177.428 177.584 0.225 0.000 1.039 111 A CA -0.184 51.993 52.037 0.234 0.000 0.698 111 A CB 1.506 20.623 19.000 0.195 0.000 1.261 111 A HN 2.031 nan 8.150 nan 0.000 0.405 112 A N 3.647 126.539 122.820 0.120 0.000 2.354 112 A HA 0.771 5.091 4.320 -0.000 0.000 0.269 112 A C -2.305 175.254 177.584 -0.043 0.000 1.109 112 A CA -1.426 50.616 52.037 0.008 0.000 0.800 112 A CB -0.239 18.773 19.000 0.021 0.000 1.045 112 A HN 0.588 nan 8.150 nan 0.000 0.489 113 P HA 0.187 nan 4.420 nan 0.000 0.275 113 P C -0.586 176.637 177.300 -0.128 0.000 1.228 113 P CA -0.097 62.933 63.100 -0.117 0.000 0.786 113 P CB 0.848 32.297 31.700 -0.420 0.000 0.927 114 S N 0.918 116.561 115.700 -0.095 0.000 2.475 114 S HA 0.358 4.828 4.470 -0.000 0.000 0.281 114 S C 0.155 174.429 174.600 -0.544 0.000 1.198 114 S CA -0.663 57.364 58.200 -0.287 0.000 1.063 114 S CB 0.613 63.716 63.200 -0.162 0.000 0.972 114 S HN 0.211 nan 8.310 nan 0.000 0.486 115 V N 4.181 123.678 119.914 -0.695 0.000 2.435 115 V HA 0.556 4.676 4.120 -0.000 0.000 0.290 115 V C -0.816 174.781 176.094 -0.827 0.000 1.030 115 V CA -0.594 61.354 62.300 -0.587 0.000 0.881 115 V CB 0.403 32.027 31.823 -0.332 0.000 0.983 115 V HN 0.798 nan 8.190 nan 0.000 0.445 116 F N 4.348 124.270 119.950 -0.047 0.000 2.540 116 F HA 0.615 5.142 4.527 -0.000 0.000 0.317 116 F C -0.150 175.550 175.800 -0.166 0.000 1.104 116 F CA -0.731 57.179 58.000 -0.150 0.000 0.913 116 F CB 1.847 40.748 39.000 -0.164 0.000 1.170 116 F HN 0.221 nan 8.300 nan 0.000 0.450 117 I N 2.967 123.485 120.570 -0.086 0.000 2.562 117 I HA 0.475 4.645 4.170 -0.000 0.000 0.301 117 I C -1.395 174.585 176.117 -0.228 0.000 1.003 117 I CA -0.908 60.407 61.300 0.025 0.000 1.127 117 I CB 1.865 39.964 38.000 0.165 0.000 1.304 117 I HN 0.462 nan 8.210 nan 0.000 0.446 118 F N 6.521 126.575 119.950 0.173 0.000 2.579 118 F HA 0.432 4.959 4.527 -0.000 0.000 0.325 118 F C -2.278 173.454 175.800 -0.113 0.000 1.162 118 F CA -1.878 56.138 58.000 0.027 0.000 0.946 118 F CB 1.658 40.682 39.000 0.039 0.000 1.211 118 F HN 0.217 nan 8.300 nan 0.000 0.447 119 P HA 0.228 nan 4.420 nan 0.000 0.277 119 P C -2.454 174.716 177.300 -0.216 0.000 1.240 119 P CA -1.276 61.523 63.100 -0.502 0.000 0.798 119 P CB 0.059 31.306 31.700 -0.755 0.000 0.979 120 P HA -0.013 nan 4.420 nan 0.000 0.267 120 P C -0.129 177.073 177.300 -0.163 0.000 1.200 120 P CA 0.236 63.197 63.100 -0.231 0.000 0.772 120 P CB 0.326 31.784 31.700 -0.404 0.000 0.855 121 S N -0.250 115.376 115.700 -0.125 0.000 2.669 121 S HA 0.333 4.803 4.470 -0.000 0.000 0.270 121 S C 1.481 176.037 174.600 -0.074 0.000 1.225 121 S CA 0.204 58.354 58.200 -0.083 0.000 0.991 121 S CB -0.054 63.103 63.200 -0.072 0.000 0.987 121 S HN 0.539 nan 8.310 nan 0.000 0.552 122 D N 0.821 121.193 120.400 -0.048 0.000 2.103 122 D HA -0.100 4.540 4.640 -0.000 0.000 0.190 122 D C 2.245 178.520 176.300 -0.042 0.000 0.997 122 D CA 2.678 56.657 54.000 -0.035 0.000 0.833 122 D CB -1.878 38.909 40.800 -0.022 0.000 0.961 122 D HN 0.962 nan 8.370 nan 0.000 0.447 123 E N -0.175 119.999 120.200 -0.044 0.000 2.049 123 E HA -0.285 4.065 4.350 -0.000 0.000 0.198 123 E C 2.109 178.676 176.600 -0.055 0.000 1.007 123 E CA 1.876 58.249 56.400 -0.044 0.000 0.809 123 E CB -1.023 28.651 29.700 -0.043 0.000 0.749 123 E HN 0.777 nan 8.360 nan 0.000 0.450 124 Q N -0.480 119.276 119.800 -0.072 0.000 2.226 124 Q HA -0.061 4.279 4.340 -0.000 0.000 0.204 124 Q C 2.378 178.319 176.000 -0.097 0.000 0.975 124 Q CA 1.105 56.855 55.803 -0.088 0.000 0.866 124 Q CB -0.308 28.363 28.738 -0.111 0.000 0.915 124 Q HN 0.645 nan 8.270 nan 0.000 0.440 125 L N 0.782 121.947 121.223 -0.096 0.000 2.079 125 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 125 L C 0.934 177.774 176.870 -0.051 0.000 1.081 125 L CA 0.832 55.620 54.840 -0.086 0.000 0.752 125 L CB -0.345 41.677 42.059 -0.061 0.000 0.896 125 L HN -0.043 nan 8.230 nan 0.000 0.433 126 K N 2.234 122.609 120.400 -0.041 0.000 2.054 126 K HA 0.174 4.494 4.320 -0.000 0.000 0.242 126 K C -0.070 176.510 176.600 -0.033 0.000 1.157 126 K CA 0.351 56.620 56.287 -0.029 0.000 1.079 126 K CB -0.502 31.984 32.500 -0.024 0.000 1.331 126 K HN 0.411 nan 8.250 nan 0.000 0.317 127 S N -2.256 113.425 115.700 -0.032 0.000 2.843 127 S HA 0.037 4.507 4.470 -0.000 0.000 0.275 127 S C 0.426 175.006 174.600 -0.034 0.000 0.814 127 S CA -0.463 57.717 58.200 -0.033 0.000 0.912 127 S CB -0.387 62.788 63.200 -0.041 0.000 1.150 127 S HN 0.364 nan 8.310 nan 0.000 0.502 128 G N 1.137 109.922 108.800 -0.025 0.000 3.186 128 G HA2 0.427 4.387 3.960 -0.000 0.000 0.214 128 G HA3 0.427 4.387 3.960 -0.000 0.000 0.214 128 G C 0.165 175.048 174.900 -0.029 0.000 1.222 128 G CA 0.628 45.717 45.100 -0.018 0.000 0.921 128 G HN 1.029 nan 8.290 nan 0.000 0.504 129 T N -0.303 114.217 114.554 -0.057 0.000 2.900 129 T HA 0.676 5.026 4.350 -0.000 0.000 0.295 129 T C -0.557 174.049 174.700 -0.158 0.000 1.044 129 T CA -0.308 61.742 62.100 -0.083 0.000 0.995 129 T CB 2.223 71.047 68.868 -0.074 0.000 1.072 129 T HN 0.285 nan 8.240 nan 0.000 0.473 130 A N 1.567 124.263 122.820 -0.207 0.000 2.330 130 A HA 0.762 5.082 4.320 -0.000 0.000 0.313 130 A C -0.308 177.102 177.584 -0.290 0.000 1.124 130 A CA -0.717 51.092 52.037 -0.380 0.000 0.774 130 A CB 1.184 19.733 19.000 -0.751 0.000 1.198 130 A HN 0.634 nan 8.150 nan 0.000 0.465 131 S N 1.345 116.885 115.700 -0.267 0.000 2.566 131 S HA 0.481 4.951 4.470 -0.000 0.000 0.324 131 S C -0.287 174.206 174.600 -0.179 0.000 1.081 131 S CA -0.417 57.664 58.200 -0.199 0.000 1.105 131 S CB 1.029 64.148 63.200 -0.136 0.000 0.981 131 S HN 0.614 nan 8.310 nan 0.000 0.464 132 V N 4.021 123.816 119.914 -0.199 0.000 2.509 132 V HA 0.518 4.638 4.120 -0.000 0.000 0.284 132 V C 0.004 176.146 176.094 0.080 0.000 1.047 132 V CA -0.589 61.672 62.300 -0.066 0.000 0.952 132 V CB 1.360 33.124 31.823 -0.098 0.000 0.988 132 V HN 0.577 nan 8.190 nan 0.000 0.469 133 V N 3.605 123.708 119.914 0.314 0.000 2.604 133 V HA 0.429 4.549 4.120 -0.000 0.000 0.305 133 V C -0.339 176.131 176.094 0.628 0.000 1.043 133 V CA -0.495 62.061 62.300 0.427 0.000 0.888 133 V CB 1.901 33.862 31.823 0.231 0.000 0.995 133 V HN 1.047 nan 8.190 nan 0.000 0.429 134 c N 6.747 125.694 118.600 0.578 0.000 2.345 134 c HA 0.795 5.365 4.570 -0.000 0.000 0.323 134 c C -0.612 173.662 174.090 0.307 0.000 1.276 134 c CA -0.604 55.941 56.329 0.361 0.000 1.543 134 c CB 0.357 42.899 42.510 0.054 0.000 2.211 134 c HN 0.859 nan 8.230 nan 0.000 0.493 135 L N 6.911 128.342 121.223 0.348 0.000 2.287 135 L HA 0.745 5.085 4.340 -0.000 0.000 0.287 135 L C -1.197 175.813 176.870 0.234 0.000 1.022 135 L CA -0.086 54.963 54.840 0.349 0.000 0.814 135 L CB 1.217 43.595 42.059 0.532 0.000 1.217 135 L HN 0.601 nan 8.230 nan 0.000 0.420 136 L N 5.307 126.638 121.223 0.179 0.000 2.280 136 L HA 0.506 4.846 4.340 -0.000 0.000 0.287 136 L C -0.298 176.777 176.870 0.342 0.000 1.023 136 L CA -0.034 54.868 54.840 0.105 0.000 0.819 136 L CB 1.005 42.976 42.059 -0.146 0.000 1.212 136 L HN 0.591 nan 8.230 nan 0.000 0.420 137 N N 2.300 121.184 118.700 0.307 0.000 2.400 137 N HA 0.334 5.074 4.740 -0.000 0.000 0.288 137 N C -0.616 175.077 175.510 0.304 0.000 1.024 137 N CA -0.459 52.791 53.050 0.334 0.000 0.894 137 N CB 0.641 39.354 38.487 0.376 0.000 1.173 137 N HN 0.470 nan 8.380 nan 0.000 0.487 138 N N 1.149 119.967 118.700 0.197 0.000 2.641 138 N HA -0.223 4.517 4.740 -0.000 0.000 0.267 138 N C -1.442 174.147 175.510 0.133 0.000 1.087 138 N CA 0.895 53.993 53.050 0.080 0.000 0.731 138 N CB -1.396 37.138 38.487 0.079 0.000 0.886 138 N HN 0.450 nan 8.380 nan 0.000 0.547 139 F N -1.820 118.178 119.950 0.080 0.000 2.598 139 F HA 0.850 5.377 4.527 -0.000 0.000 0.327 139 F C -0.365 175.605 175.800 0.283 0.000 1.057 139 F CA -1.428 56.599 58.000 0.044 0.000 0.957 139 F CB 1.330 40.178 39.000 -0.254 0.000 1.278 139 F HN 0.019 nan 8.300 nan 0.000 0.484 140 Y N 2.036 122.555 120.300 0.365 0.000 2.519 140 Y HA 0.533 5.083 4.550 -0.000 0.000 0.336 140 Y C -2.916 173.290 175.900 0.509 0.000 1.089 140 Y CA -2.314 56.026 58.100 0.400 0.000 1.025 140 Y CB 2.632 41.222 38.460 0.216 0.000 1.318 140 Y HN 0.511 nan 8.280 nan 0.000 0.452 141 P HA 0.168 nan 4.420 nan 0.000 0.279 141 P C 0.097 177.304 177.300 -0.156 0.000 1.282 141 P CA -0.121 62.468 63.100 -0.851 0.000 0.788 141 P CB 1.230 32.563 31.700 -0.611 0.000 1.139 142 R N -0.148 120.075 120.500 -0.462 0.000 2.096 142 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 142 R C 0.050 176.344 176.300 -0.010 0.000 1.127 142 R CA 1.186 56.972 56.100 -0.523 0.000 0.968 142 R CB -0.375 29.317 30.300 -1.012 0.000 0.861 142 R HN 0.470 nan 8.270 nan 0.000 0.440 143 E N 0.569 120.724 120.200 -0.074 0.000 2.406 143 E HA 0.198 4.548 4.350 -0.000 0.000 0.258 143 E C -0.879 175.736 176.600 0.024 0.000 1.043 143 E CA 0.370 56.744 56.400 -0.043 0.000 0.929 143 E CB 1.321 30.959 29.700 -0.104 0.000 0.969 143 E HN 0.372 nan 8.360 nan 0.000 0.462 144 A N 3.604 126.441 122.820 0.028 0.000 2.556 144 A HA 0.671 4.991 4.320 -0.000 0.000 0.294 144 A C -1.048 176.498 177.584 -0.064 0.000 1.091 144 A CA -0.901 51.122 52.037 -0.024 0.000 0.704 144 A CB 1.600 20.467 19.000 -0.221 0.000 1.300 144 A HN 0.426 nan 8.150 nan 0.000 0.406 145 K N 1.422 121.770 120.400 -0.087 0.000 2.413 145 K HA 0.616 4.936 4.320 -0.000 0.000 0.257 145 K C -1.770 174.761 176.600 -0.115 0.000 0.946 145 K CA -0.389 55.851 56.287 -0.079 0.000 0.823 145 K CB 1.596 34.056 32.500 -0.066 0.000 1.109 145 K HN 0.456 nan 8.250 nan 0.000 0.427 146 V N 4.022 123.868 119.914 -0.113 0.000 2.357 146 V HA 0.241 4.361 4.120 -0.000 0.000 0.284 146 V C -0.497 175.482 176.094 -0.192 0.000 1.018 146 V CA -0.804 61.379 62.300 -0.194 0.000 0.841 146 V CB 1.143 32.839 31.823 -0.212 0.000 0.991 146 V HN 0.743 nan 8.190 nan 0.000 0.437 147 Q N 3.613 123.274 119.800 -0.232 0.000 2.314 147 Q HA 0.419 4.759 4.340 -0.000 0.000 0.259 147 Q C -1.443 174.435 176.000 -0.205 0.000 0.951 147 Q CA -0.164 55.557 55.803 -0.137 0.000 0.909 147 Q CB 1.197 29.880 28.738 -0.092 0.000 1.236 147 Q HN 0.693 nan 8.270 nan 0.000 0.444 148 W N 4.117 125.427 121.300 0.017 0.000 2.332 148 W HA 0.404 5.064 4.660 -0.000 0.000 0.306 148 W C -0.121 176.400 176.519 0.003 0.000 1.149 148 W CA -0.576 56.789 57.345 0.033 0.000 1.271 148 W CB 1.067 30.564 29.460 0.062 0.000 1.243 148 W HN 0.308 nan 8.180 nan 0.000 0.459 149 K N 3.123 123.665 120.400 0.238 0.000 2.425 149 K HA 0.434 4.754 4.320 -0.000 0.000 0.259 149 K C -0.988 175.629 176.600 0.029 0.000 0.978 149 K CA -0.761 55.575 56.287 0.082 0.000 0.883 149 K CB 1.777 34.277 32.500 -0.001 0.000 1.110 149 K HN 0.134 nan 8.250 nan 0.000 0.436 150 V N 4.006 123.869 119.914 -0.085 0.000 2.333 150 V HA 0.060 4.180 4.120 -0.000 0.000 0.274 150 V C -0.031 175.800 176.094 -0.438 0.000 1.028 150 V CA -0.411 61.683 62.300 -0.344 0.000 0.851 150 V CB 0.916 32.503 31.823 -0.394 0.000 1.000 150 V HN 0.870 nan 8.190 nan 0.000 0.456 151 D N 4.376 124.516 120.400 -0.434 0.000 2.705 151 D HA -0.197 4.443 4.640 -0.000 0.000 0.240 151 D C 0.836 177.025 176.300 -0.186 0.000 1.137 151 D CA 0.902 54.730 54.000 -0.286 0.000 0.677 151 D CB -0.924 39.726 40.800 -0.250 0.000 1.049 151 D HN 0.868 nan 8.370 nan 0.000 0.427 152 N N -1.561 117.047 118.700 -0.153 0.000 2.701 152 N HA -0.255 4.485 4.740 -0.000 0.000 0.250 152 N C -0.863 174.594 175.510 -0.090 0.000 1.046 152 N CA 1.375 54.365 53.050 -0.099 0.000 0.733 152 N CB -0.623 37.817 38.487 -0.079 0.000 0.973 152 N HN 0.585 nan 8.380 nan 0.000 0.541 153 A N 0.109 122.862 122.820 -0.112 0.000 2.356 153 A HA 0.651 4.971 4.320 -0.000 0.000 0.310 153 A C 0.197 177.747 177.584 -0.056 0.000 1.075 153 A CA -0.931 51.054 52.037 -0.086 0.000 0.746 153 A CB 0.957 19.891 19.000 -0.111 0.000 1.221 153 A HN 0.429 nan 8.150 nan 0.000 0.443 154 L N 0.302 121.513 121.223 -0.020 0.000 2.349 154 L HA 0.583 4.923 4.340 -0.000 0.000 0.275 154 L C -0.134 176.758 176.870 0.037 0.000 1.115 154 L CA -0.872 53.981 54.840 0.021 0.000 0.820 154 L CB 0.524 42.594 42.059 0.018 0.000 1.135 154 L HN 0.561 nan 8.230 nan 0.000 0.445 155 Q N 1.954 121.807 119.800 0.089 0.000 2.249 155 Q HA 0.549 4.889 4.340 -0.000 0.000 0.226 155 Q C -0.591 175.462 176.000 0.088 0.000 0.983 155 Q CA -0.506 55.350 55.803 0.088 0.000 0.930 155 Q CB 1.687 30.501 28.738 0.127 0.000 1.193 155 Q HN 0.808 nan 8.270 nan 0.000 0.508 156 S N -1.573 114.169 115.700 0.070 0.000 2.605 156 S HA 0.482 4.952 4.470 -0.000 0.000 0.279 156 S C -0.106 174.525 174.600 0.052 0.000 1.166 156 S CA 0.287 58.526 58.200 0.065 0.000 0.975 156 S CB 0.582 63.811 63.200 0.047 0.000 1.111 156 S HN 0.911 nan 8.310 nan 0.000 0.465 157 G N 3.617 112.450 108.800 0.055 0.000 2.136 157 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.242 157 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.242 157 G C 0.066 174.984 174.900 0.031 0.000 0.989 157 G CA 0.429 45.554 45.100 0.041 0.000 0.682 157 G HN 0.957 nan 8.290 nan 0.000 0.522 158 N N -0.250 118.467 118.700 0.029 0.000 2.194 158 N HA 0.326 5.066 4.740 -0.000 0.000 0.231 158 N C 0.308 175.796 175.510 -0.037 0.000 1.247 158 N CA 0.655 53.704 53.050 -0.001 0.000 0.884 158 N CB 0.417 38.902 38.487 -0.003 0.000 1.146 158 N HN 1.069 nan 8.380 nan 0.000 0.516 159 S N -0.109 115.594 115.700 0.004 0.000 2.607 159 S HA 0.673 5.143 4.470 -0.000 0.000 0.273 159 S C -1.382 173.265 174.600 0.078 0.000 1.148 159 S CA -0.741 57.463 58.200 0.008 0.000 0.833 159 S CB 2.502 65.716 63.200 0.024 0.000 1.130 159 S HN 0.283 nan 8.310 nan 0.000 0.470 160 Q N 0.036 119.895 119.800 0.097 0.000 2.435 160 Q HA 0.604 4.944 4.340 -0.000 0.000 0.282 160 Q C -1.687 174.391 176.000 0.131 0.000 1.020 160 Q CA -0.990 54.876 55.803 0.105 0.000 0.820 160 Q CB 1.876 30.653 28.738 0.065 0.000 1.436 160 Q HN 0.863 nan 8.270 nan 0.000 0.395 161 E N 0.575 120.846 120.200 0.119 0.000 2.263 161 E HA 0.701 5.051 4.350 -0.000 0.000 0.264 161 E C -1.205 175.454 176.600 0.098 0.000 0.923 161 E CA -0.976 55.499 56.400 0.125 0.000 0.802 161 E CB 2.317 32.094 29.700 0.127 0.000 1.228 161 E HN 0.433 nan 8.360 nan 0.000 0.417 162 S N 0.824 116.587 115.700 0.105 0.000 2.526 162 S HA 0.519 4.989 4.470 -0.000 0.000 0.293 162 S C -1.128 173.541 174.600 0.115 0.000 1.092 162 S CA -0.613 57.642 58.200 0.092 0.000 0.980 162 S CB 1.464 64.711 63.200 0.078 0.000 1.048 162 S HN 0.405 nan 8.310 nan 0.000 0.483 163 V N 3.522 123.501 119.914 0.108 0.000 2.680 163 V HA 0.575 4.695 4.120 -0.000 0.000 0.309 163 V C 0.689 176.858 176.094 0.124 0.000 1.052 163 V CA -0.816 61.563 62.300 0.132 0.000 0.908 163 V CB 1.839 33.725 31.823 0.105 0.000 1.001 163 V HN 1.030 nan 8.190 nan 0.000 0.431 164 T N 0.595 115.236 114.554 0.145 0.000 2.788 164 T HA 0.425 4.775 4.350 -0.000 0.000 0.280 164 T C -0.018 174.790 174.700 0.181 0.000 0.984 164 T CA -0.617 61.558 62.100 0.125 0.000 0.972 164 T CB 1.034 69.954 68.868 0.088 0.000 1.039 164 T HN 0.570 nan 8.240 nan 0.000 0.530 165 E N 0.443 120.717 120.200 0.123 0.000 2.345 165 E HA 0.150 4.500 4.350 -0.000 0.000 0.259 165 E C 0.112 176.730 176.600 0.031 0.000 1.117 165 E CA -0.459 56.024 56.400 0.139 0.000 0.913 165 E CB 0.583 30.331 29.700 0.080 0.000 1.057 165 E HN 0.718 nan 8.360 nan 0.000 0.432 166 Q N 1.404 121.174 119.800 -0.049 0.000 2.300 166 Q HA -0.079 4.261 4.340 -0.000 0.000 0.280 166 Q C -0.164 175.691 176.000 -0.242 0.000 1.033 166 Q CA 0.139 55.687 55.803 -0.426 0.000 0.903 166 Q CB 0.524 29.062 28.738 -0.334 0.000 1.195 166 Q HN 0.311 nan 8.270 nan 0.000 0.386 167 D N 1.566 121.796 120.400 -0.283 0.000 2.458 167 D HA -0.062 4.578 4.640 -0.000 0.000 0.243 167 D C 0.563 176.797 176.300 -0.110 0.000 1.146 167 D CA 0.320 54.228 54.000 -0.153 0.000 0.877 167 D CB 0.957 41.674 40.800 -0.140 0.000 1.176 167 D HN 0.686 nan 8.370 nan 0.000 0.461 168 S N 3.302 118.964 115.700 -0.063 0.000 2.515 168 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 168 S C 1.387 175.967 174.600 -0.034 0.000 0.987 168 S CA 0.627 58.805 58.200 -0.036 0.000 0.936 168 S CB 0.307 63.498 63.200 -0.015 0.000 0.766 168 S HN 0.477 nan 8.310 nan 0.000 0.528 169 K N 1.025 121.399 120.400 -0.043 0.000 2.240 169 K HA 0.082 4.402 4.320 -0.000 0.000 0.202 169 K C 0.907 177.477 176.600 -0.050 0.000 1.053 169 K CA 1.036 57.301 56.287 -0.036 0.000 0.973 169 K CB 0.156 32.640 32.500 -0.026 0.000 0.924 169 K HN 0.481 nan 8.250 nan 0.000 0.477 170 D N -1.199 119.161 120.400 -0.066 0.000 2.469 170 D HA 0.073 4.713 4.640 -0.000 0.000 0.215 170 D C -0.353 175.879 176.300 -0.114 0.000 1.154 170 D CA -0.074 53.882 54.000 -0.074 0.000 0.832 170 D CB 0.565 41.334 40.800 -0.052 0.000 1.008 170 D HN -0.096 nan 8.370 nan 0.000 0.506 171 S N -0.683 114.931 115.700 -0.143 0.000 3.521 171 S HA -0.198 4.272 4.470 -0.000 0.000 0.328 171 S C 0.675 175.120 174.600 -0.258 0.000 1.165 171 S CA 1.174 59.252 58.200 -0.202 0.000 0.941 171 S CB -2.712 60.378 63.200 -0.184 0.000 0.951 171 S HN 0.838 nan 8.310 nan 0.000 0.539 172 T N -1.591 112.813 114.554 -0.249 0.000 2.884 172 T HA 0.758 5.108 4.350 -0.000 0.000 0.277 172 T C -0.241 174.124 174.700 -0.558 0.000 0.976 172 T CA -0.649 61.304 62.100 -0.245 0.000 0.956 172 T CB 0.906 69.714 68.868 -0.101 0.000 1.113 172 T HN 0.192 nan 8.240 nan 0.000 0.554 173 Y N -1.122 118.940 120.300 -0.396 0.000 2.570 173 Y HA 0.667 5.217 4.550 -0.000 0.000 0.345 173 Y C 0.408 175.918 175.900 -0.649 0.000 1.014 173 Y CA -0.959 56.825 58.100 -0.528 0.000 1.063 173 Y CB 2.609 40.656 38.460 -0.689 0.000 1.272 173 Y HN 0.720 nan 8.280 nan 0.000 0.477 174 S N 1.663 117.321 115.700 -0.069 0.000 2.599 174 S HA 0.759 5.229 4.470 -0.000 0.000 0.294 174 S C -1.751 173.032 174.600 0.304 0.000 1.094 174 S CA -0.806 57.493 58.200 0.166 0.000 0.931 174 S CB 1.748 65.037 63.200 0.148 0.000 1.093 174 S HN 0.568 nan 8.310 nan 0.000 0.488 175 L N 2.383 123.850 121.223 0.406 0.000 2.562 175 L HA 0.585 4.925 4.340 -0.000 0.000 0.266 175 L C -1.073 175.934 176.870 0.228 0.000 0.949 175 L CA -0.262 54.763 54.840 0.309 0.000 0.879 175 L CB 1.731 44.008 42.059 0.364 0.000 1.278 175 L HN 0.775 nan 8.230 nan 0.000 0.404 176 S N 2.212 118.024 115.700 0.187 0.000 2.451 176 S HA 0.644 5.114 4.470 -0.000 0.000 0.301 176 S C -0.491 174.223 174.600 0.189 0.000 1.116 176 S CA -0.609 57.703 58.200 0.187 0.000 1.093 176 S CB 1.821 65.115 63.200 0.156 0.000 1.017 176 S HN 0.579 nan 8.310 nan 0.000 0.482 177 S N 1.951 117.798 115.700 0.245 0.000 2.449 177 S HA 0.633 5.103 4.470 -0.000 0.000 0.310 177 S C -0.647 174.210 174.600 0.428 0.000 1.096 177 S CA -0.484 57.917 58.200 0.334 0.000 1.095 177 S CB 0.711 64.134 63.200 0.372 0.000 1.007 177 S HN 0.801 nan 8.310 nan 0.000 0.474 178 T N 5.307 120.026 114.554 0.275 0.000 2.770 178 T HA 0.410 4.760 4.350 -0.000 0.000 0.283 178 T C -0.773 173.883 174.700 -0.074 0.000 0.988 178 T CA -0.449 61.728 62.100 0.127 0.000 0.957 178 T CB 0.975 69.870 68.868 0.046 0.000 0.930 178 T HN 0.491 nan 8.240 nan 0.000 0.443 179 L N 4.290 125.256 121.223 -0.429 0.000 2.257 179 L HA 0.552 4.892 4.340 -0.000 0.000 0.290 179 L C -0.316 176.333 176.870 -0.368 0.000 1.044 179 L CA 0.122 54.553 54.840 -0.681 0.000 0.810 179 L CB 0.659 41.814 42.059 -1.507 0.000 1.193 179 L HN 0.588 nan 8.230 nan 0.000 0.425 180 T N 6.515 120.936 114.554 -0.222 0.000 2.791 180 T HA 0.650 5.000 4.350 -0.000 0.000 0.288 180 T C -0.726 173.919 174.700 -0.093 0.000 0.999 180 T CA -0.289 61.725 62.100 -0.143 0.000 0.952 180 T CB 0.906 69.718 68.868 -0.094 0.000 0.938 180 T HN 0.330 nan 8.240 nan 0.000 0.444 181 L N 3.204 124.382 121.223 -0.074 0.000 2.386 181 L HA 0.541 4.881 4.340 -0.000 0.000 0.271 181 L C 0.564 177.439 176.870 0.008 0.000 0.993 181 L CA -0.568 54.276 54.840 0.005 0.000 0.819 181 L CB 2.120 44.237 42.059 0.096 0.000 1.294 181 L HN 0.790 nan 8.230 nan 0.000 0.414 182 S N 1.739 117.456 115.700 0.028 0.000 2.558 182 S HA 0.004 4.474 4.470 -0.000 0.000 0.288 182 S C 1.183 175.821 174.600 0.063 0.000 1.318 182 S CA 0.068 58.283 58.200 0.025 0.000 1.056 182 S CB 0.347 63.564 63.200 0.029 0.000 0.853 182 S HN 0.704 nan 8.310 nan 0.000 0.505 183 K N 2.462 122.886 120.400 0.041 0.000 2.218 183 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 183 K C 2.074 178.759 176.600 0.142 0.000 1.046 183 K CA 1.454 57.794 56.287 0.089 0.000 0.933 183 K CB -0.791 31.733 32.500 0.039 0.000 0.728 183 K HN 0.810 nan 8.250 nan 0.000 0.454 184 A N 1.178 124.051 122.820 0.088 0.000 1.898 184 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 184 A C 1.545 179.174 177.584 0.075 0.000 1.181 184 A CA 1.960 54.037 52.037 0.068 0.000 0.620 184 A CB -0.510 18.514 19.000 0.040 0.000 0.819 184 A HN 0.417 nan 8.150 nan 0.000 0.442 185 D N -1.768 118.694 120.400 0.104 0.000 2.144 185 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 185 D C 1.643 178.074 176.300 0.218 0.000 0.978 185 D CA 1.296 55.373 54.000 0.128 0.000 0.833 185 D CB -0.516 40.380 40.800 0.160 0.000 0.961 185 D HN 0.566 nan 8.370 nan 0.000 0.470 186 Y N 1.875 122.257 120.300 0.136 0.000 2.165 186 Y HA -0.208 4.342 4.550 -0.000 0.000 0.286 186 Y C 1.822 177.857 175.900 0.226 0.000 1.155 186 Y CA 1.652 59.877 58.100 0.208 0.000 1.164 186 Y CB 0.005 38.502 38.460 0.062 0.000 0.978 186 Y HN 0.020 nan 8.280 nan 0.000 0.513 187 E N -0.452 119.823 120.200 0.125 0.000 2.158 187 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 187 E C 2.329 178.885 176.600 -0.073 0.000 0.982 187 E CA 0.986 57.394 56.400 0.014 0.000 0.823 187 E CB -0.193 29.549 29.700 0.070 0.000 0.766 187 E HN 0.499 nan 8.360 nan 0.000 0.468 188 K N 1.697 122.025 120.400 -0.121 0.000 2.360 188 K HA -0.119 4.201 4.320 -0.000 0.000 0.201 188 K C 0.819 177.096 176.600 -0.538 0.000 1.046 188 K CA 1.371 57.462 56.287 -0.327 0.000 0.940 188 K CB -0.629 31.622 32.500 -0.416 0.000 0.748 188 K HN 0.210 nan 8.250 nan 0.000 0.465 189 H N -2.105 116.907 119.070 -0.095 0.000 2.797 189 H HA 0.415 4.971 4.556 -0.000 0.000 0.372 189 H C 0.088 175.259 175.328 -0.261 0.000 1.168 189 H CA -0.823 55.095 56.048 -0.217 0.000 1.163 189 H CB 2.267 31.807 29.762 -0.370 0.000 1.778 189 H HN 0.053 nan 8.280 nan 0.000 0.551 190 K N 0.384 120.698 120.400 -0.142 0.000 2.365 190 K HA 0.214 4.534 4.320 -0.000 0.000 0.195 190 K C -0.081 176.375 176.600 -0.240 0.000 1.079 190 K CA 0.319 56.523 56.287 -0.139 0.000 0.979 190 K CB 0.993 33.447 32.500 -0.077 0.000 0.929 190 K HN 0.116 nan 8.250 nan 0.000 0.523 191 V N 2.126 121.799 119.914 -0.402 0.000 2.384 191 V HA 0.259 4.379 4.120 -0.000 0.000 0.287 191 V C -1.293 174.397 176.094 -0.672 0.000 1.020 191 V CA -0.695 61.355 62.300 -0.416 0.000 0.850 191 V CB 0.761 32.426 31.823 -0.264 0.000 0.987 191 V HN 0.069 nan 8.190 nan 0.000 0.436 192 Y N 3.189 123.188 120.300 -0.501 0.000 2.338 192 Y HA 0.738 5.288 4.550 -0.000 0.000 0.328 192 Y C 0.377 176.146 175.900 -0.218 0.000 0.965 192 Y CA -0.429 57.424 58.100 -0.412 0.000 1.208 192 Y CB 1.913 39.998 38.460 -0.624 0.000 1.132 192 Y HN 0.708 nan 8.280 nan 0.000 0.469 193 A N 1.900 124.812 122.820 0.153 0.000 2.340 193 A HA 0.702 5.022 4.320 -0.000 0.000 0.331 193 A C -1.188 176.434 177.584 0.064 0.000 1.140 193 A CA -0.675 51.414 52.037 0.086 0.000 0.801 193 A CB 1.078 20.071 19.000 -0.012 0.000 1.234 193 A HN 0.827 nan 8.150 nan 0.000 0.469 194 c N 1.909 120.421 118.600 -0.148 0.000 2.316 194 c HA 0.687 5.257 4.570 -0.000 0.000 0.324 194 c C -0.283 173.610 174.090 -0.328 0.000 1.226 194 c CA -0.324 55.702 56.329 -0.504 0.000 1.450 194 c CB -0.516 41.718 42.510 -0.459 0.000 2.123 194 c HN 0.925 nan 8.230 nan 0.000 0.454 195 E N 4.488 124.487 120.200 -0.334 0.000 2.155 195 E HA 0.643 4.993 4.350 -0.000 0.000 0.264 195 E C -1.407 175.063 176.600 -0.216 0.000 0.886 195 E CA -0.378 55.893 56.400 -0.214 0.000 0.752 195 E CB 1.387 30.999 29.700 -0.146 0.000 1.133 195 E HN 0.563 nan 8.360 nan 0.000 0.414 196 V N 4.274 124.076 119.914 -0.187 0.000 2.417 196 V HA 0.406 4.526 4.120 -0.000 0.000 0.291 196 V C -0.265 175.754 176.094 -0.125 0.000 1.024 196 V CA -0.576 61.615 62.300 -0.181 0.000 0.861 196 V CB 1.894 33.587 31.823 -0.218 0.000 0.985 196 V HN 0.770 nan 8.190 nan 0.000 0.436 197 T N 4.772 119.265 114.554 -0.103 0.000 2.829 197 T HA 0.641 4.991 4.350 -0.000 0.000 0.280 197 T C -0.850 173.839 174.700 -0.018 0.000 0.999 197 T CA -0.375 61.688 62.100 -0.061 0.000 0.983 197 T CB 0.968 69.797 68.868 -0.065 0.000 0.968 197 T HN 0.810 nan 8.240 nan 0.000 0.446 198 H N 1.608 120.608 119.070 -0.118 0.000 3.024 198 H HA 0.166 4.722 4.556 -0.000 0.000 0.324 198 H C 0.184 175.478 175.328 -0.057 0.000 1.347 198 H CA -0.431 55.549 56.048 -0.114 0.000 1.182 198 H CB 1.974 31.629 29.762 -0.178 0.000 1.889 198 H HN 0.533 nan 8.280 nan 0.000 0.528 199 Q N 2.220 121.617 119.800 -0.672 0.000 2.291 199 Q HA 0.033 4.373 4.340 -0.000 0.000 0.206 199 Q C 1.649 177.658 176.000 0.017 0.000 0.976 199 Q CA 2.128 57.763 55.803 -0.281 0.000 0.875 199 Q CB -0.396 28.145 28.738 -0.327 0.000 0.927 199 Q HN 0.758 nan 8.270 nan 0.000 0.450 200 G N -0.897 108.109 108.800 0.343 0.000 2.712 200 G HA2 0.128 4.088 3.960 -0.000 0.000 0.212 200 G HA3 0.128 4.088 3.960 -0.000 0.000 0.212 200 G C -0.027 174.961 174.900 0.148 0.000 1.142 200 G CA -0.173 45.095 45.100 0.281 0.000 0.789 200 G HN 0.263 nan 8.290 nan 0.000 0.535 201 L N 0.911 122.209 121.223 0.125 0.000 2.272 201 L HA 0.342 4.682 4.340 -0.000 0.000 0.289 201 L C 1.859 178.740 176.870 0.018 0.000 1.032 201 L CA -0.864 54.003 54.840 0.045 0.000 0.810 201 L CB 1.815 43.885 42.059 0.019 0.000 1.205 201 L HN 0.150 nan 8.230 nan 0.000 0.422 202 R N 2.296 122.801 120.500 0.009 0.000 2.127 202 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 202 R C -0.039 176.255 176.300 -0.010 0.000 1.134 202 R CA 1.425 57.525 56.100 -0.000 0.000 0.975 202 R CB 0.119 30.419 30.300 -0.001 0.000 0.865 202 R HN 0.710 nan 8.270 nan 0.000 0.447 203 S N -0.602 115.089 115.700 -0.016 0.000 2.543 203 S HA 0.424 4.894 4.470 -0.000 0.000 0.274 203 S C -2.995 171.584 174.600 -0.035 0.000 1.149 203 S CA -1.663 56.522 58.200 -0.025 0.000 0.866 203 S CB 1.974 65.159 63.200 -0.024 0.000 1.111 203 S HN -0.028 nan 8.310 nan 0.000 0.457 204 P HA 0.102 nan 4.420 nan 0.000 0.261 204 P C -0.923 176.336 177.300 -0.068 0.000 1.165 204 P CA -0.026 63.039 63.100 -0.059 0.000 0.759 204 P CB 0.244 31.908 31.700 -0.060 0.000 0.772 205 V N 4.553 124.415 119.914 -0.087 0.000 2.394 205 V HA 0.295 4.415 4.120 -0.000 0.000 0.282 205 V C 0.371 176.395 176.094 -0.115 0.000 1.031 205 V CA 0.041 62.282 62.300 -0.098 0.000 0.881 205 V CB 1.720 33.474 31.823 -0.116 0.000 0.982 205 V HN 0.508 nan 8.190 nan 0.000 0.451 206 T N 5.860 120.355 114.554 -0.099 0.000 2.792 206 T HA 0.478 4.828 4.350 -0.000 0.000 0.280 206 T C -0.449 174.200 174.700 -0.085 0.000 0.990 206 T CA -0.759 61.281 62.100 -0.100 0.000 0.960 206 T CB 1.083 69.905 68.868 -0.077 0.000 0.939 206 T HN 0.401 nan 8.240 nan 0.000 0.439 207 K N 2.431 122.778 120.400 -0.088 0.000 2.270 207 K HA 0.789 5.109 4.320 -0.000 0.000 0.255 207 K C -0.419 176.198 176.600 0.028 0.000 0.936 207 K CA -0.612 55.652 56.287 -0.038 0.000 0.809 207 K CB 2.139 34.604 32.500 -0.058 0.000 1.131 207 K HN 0.861 nan 8.250 nan 0.000 0.427 208 S N 1.052 116.802 115.700 0.084 0.000 2.727 208 S HA 0.776 5.246 4.470 -0.000 0.000 0.278 208 S C -0.946 173.808 174.600 0.256 0.000 1.186 208 S CA -0.931 57.356 58.200 0.145 0.000 0.836 208 S CB 1.241 64.445 63.200 0.007 0.000 1.186 208 S HN 0.568 nan 8.310 nan 0.000 0.499 209 F N -1.277 118.760 119.950 0.145 0.000 2.985 209 F HA 0.828 5.355 4.527 -0.000 0.000 0.322 209 F C -1.990 173.906 175.800 0.160 0.000 1.187 209 F CA -0.979 57.103 58.000 0.137 0.000 0.910 209 F CB 0.653 39.746 39.000 0.156 0.000 1.411 209 F HN 0.563 nan 8.300 nan 0.000 0.492 210 N N 1.021 119.945 118.700 0.372 0.000 2.242 210 N HA 0.830 5.570 4.740 -0.000 0.000 0.292 210 N C -1.251 174.496 175.510 0.394 0.000 1.125 210 N CA -0.663 52.515 53.050 0.214 0.000 0.783 210 N CB 2.308 40.853 38.487 0.097 0.000 1.558 210 N HN 0.848 nan 8.380 nan 0.000 0.472 211 R N 0.000 120.656 120.500 0.259 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.206 56.100 0.176 0.000 0.921 211 R CB 0.000 30.468 30.300 0.280 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535