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 1qlr_1_A DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPAT LSLSPGERAT LScGASQSVS NYLAWYQQKP GQAPRLLIYD DATA SEQUENCE ASSRATGIPD RFSGSGSGTD FTLTISRLEP EDFAVYYcQQ YGSSPLTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 0.000 176.610 176.600 0.017 0.000 1.382 1 E CA 0.000 56.410 56.400 0.016 0.000 0.976 1 E CB 0.000 29.712 29.700 0.021 0.000 0.812 2 I N 2.190 122.768 120.570 0.013 0.000 2.533 2 I HA 0.142 4.315 4.170 0.005 0.000 0.284 2 I C -0.046 176.083 176.117 0.020 0.000 1.109 2 I CA -0.572 60.737 61.300 0.015 0.000 1.412 2 I CB 1.043 39.046 38.000 0.005 0.000 1.396 2 I HN 0.318 nan 8.210 nan 0.000 0.543 3 V N 7.884 127.815 119.914 0.029 0.000 2.539 3 V HA 0.397 4.520 4.120 0.005 0.000 0.292 3 V C 0.110 176.229 176.094 0.043 0.000 1.045 3 V CA -0.561 61.762 62.300 0.038 0.000 0.945 3 V CB 1.653 33.500 31.823 0.040 0.000 0.993 3 V HN 0.452 nan 8.190 nan 0.000 0.464 4 L N 3.859 125.112 121.223 0.050 0.000 2.362 4 L HA 0.648 4.991 4.340 0.005 0.000 0.275 4 L C -0.097 176.815 176.870 0.069 0.000 0.998 4 L CA -0.274 54.597 54.840 0.051 0.000 0.820 4 L CB 2.243 44.316 42.059 0.024 0.000 1.270 4 L HN 0.743 nan 8.230 nan 0.000 0.415 5 T N 1.611 116.210 114.554 0.076 0.000 2.812 5 T HA 0.472 4.825 4.350 0.005 0.000 0.282 5 T C -0.741 174.017 174.700 0.096 0.000 0.990 5 T CA -0.553 61.596 62.100 0.082 0.000 0.960 5 T CB 1.354 70.263 68.868 0.069 0.000 0.948 5 T HN 0.603 nan 8.240 nan 0.000 0.438 6 Q N 2.647 122.511 119.800 0.107 0.000 2.293 6 Q HA 0.651 4.994 4.340 0.005 0.000 0.261 6 Q C -0.676 175.396 176.000 0.120 0.000 0.960 6 Q CA -0.880 55.002 55.803 0.131 0.000 0.882 6 Q CB 2.053 30.878 28.738 0.146 0.000 1.275 6 Q HN 0.917 nan 8.270 nan 0.000 0.445 7 S N 1.254 117.028 115.700 0.123 0.000 2.588 7 S HA 0.723 5.196 4.470 0.005 0.000 0.275 7 S C -2.736 171.919 174.600 0.092 0.000 1.130 7 S CA -1.396 56.862 58.200 0.096 0.000 0.855 7 S CB 1.733 64.980 63.200 0.077 0.000 1.116 7 S HN 0.303 nan 8.310 nan 0.000 0.472 8 P HA 0.387 nan 4.420 nan 0.000 0.288 8 P C 0.710 178.059 177.300 0.080 0.000 1.291 8 P CA -0.288 62.855 63.100 0.070 0.000 0.766 8 P CB 0.242 31.979 31.700 0.061 0.000 1.242 9 A N -0.926 121.937 122.820 0.073 0.000 1.943 9 A HA 0.130 4.453 4.320 0.005 0.000 0.213 9 A C 0.792 178.424 177.584 0.081 0.000 1.181 9 A CA 1.308 53.390 52.037 0.075 0.000 0.653 9 A CB -0.805 18.233 19.000 0.064 0.000 0.833 9 A HN 0.576 nan 8.150 nan 0.000 0.451 10 T N -0.080 114.522 114.554 0.080 0.000 2.886 10 T HA 0.590 4.943 4.350 0.005 0.000 0.292 10 T C -1.043 173.717 174.700 0.100 0.000 1.012 10 T CA -0.272 61.886 62.100 0.097 0.000 0.982 10 T CB 1.651 70.575 68.868 0.092 0.000 1.018 10 T HN 0.137 nan 8.240 nan 0.000 0.451 11 L N 2.729 124.026 121.223 0.122 0.000 2.372 11 L HA 0.441 4.784 4.340 0.005 0.000 0.273 11 L C -0.404 176.563 176.870 0.161 0.000 0.989 11 L CA -0.620 54.290 54.840 0.116 0.000 0.841 11 L CB 1.565 43.677 42.059 0.089 0.000 1.225 11 L HN 0.664 nan 8.230 nan 0.000 0.414 12 S N 5.843 121.638 115.700 0.159 0.000 2.404 12 S HA 0.618 5.091 4.470 0.005 0.000 0.309 12 S C -0.151 174.554 174.600 0.175 0.000 1.076 12 S CA -0.486 57.834 58.200 0.200 0.000 1.095 12 S CB 0.785 64.123 63.200 0.231 0.000 0.972 12 S HN 0.402 nan 8.310 nan 0.000 0.484 13 L N 1.239 122.595 121.223 0.221 0.000 2.230 13 L HA 0.633 4.976 4.340 0.005 0.000 0.255 13 L C 0.211 177.213 176.870 0.220 0.000 1.039 13 L CA -0.881 54.069 54.840 0.183 0.000 0.846 13 L CB 1.875 44.019 42.059 0.142 0.000 1.419 13 L HN 0.405 nan 8.230 nan 0.000 0.435 14 S N -0.176 115.620 115.700 0.161 0.000 2.593 14 S HA 0.489 4.962 4.470 0.005 0.000 0.297 14 S C -2.523 172.211 174.600 0.222 0.000 1.112 14 S CA -1.156 57.134 58.200 0.150 0.000 1.043 14 S CB 1.804 65.040 63.200 0.060 0.000 1.054 14 S HN 0.271 nan 8.310 nan 0.000 0.516 15 P HA 0.093 nan 4.420 nan 0.000 0.263 15 P C 0.889 178.248 177.300 0.099 0.000 1.168 15 P CA 1.265 64.504 63.100 0.233 0.000 0.759 15 P CB 0.068 31.863 31.700 0.159 0.000 0.782 16 G N 1.450 110.277 108.800 0.046 0.000 2.225 16 G HA2 -0.238 3.725 3.960 0.005 0.000 0.254 16 G HA3 -0.238 3.725 3.960 0.005 0.000 0.254 16 G C 0.258 175.149 174.900 -0.016 0.000 0.988 16 G CA -0.112 44.989 45.100 0.002 0.000 0.625 16 G HN 0.554 nan 8.290 nan 0.000 0.527 17 E N -0.054 120.143 120.200 -0.005 0.000 2.385 17 E HA 0.500 4.853 4.350 0.005 0.000 0.254 17 E C 0.536 177.096 176.600 -0.067 0.000 1.228 17 E CA -0.704 55.683 56.400 -0.021 0.000 0.956 17 E CB 0.763 30.468 29.700 0.008 0.000 1.116 17 E HN 0.382 nan 8.360 nan 0.000 0.507 18 R N -0.076 120.381 120.500 -0.072 0.000 2.460 18 R HA 0.575 4.918 4.340 0.005 0.000 0.303 18 R C -1.524 174.709 176.300 -0.112 0.000 0.968 18 R CA -0.354 55.682 56.100 -0.108 0.000 0.889 18 R CB 1.332 31.579 30.300 -0.088 0.000 1.123 18 R HN 0.464 nan 8.270 nan 0.000 0.455 19 A N 2.155 124.877 122.820 -0.163 0.000 2.350 19 A HA 0.537 4.860 4.320 0.005 0.000 0.324 19 A C -0.926 176.554 177.584 -0.173 0.000 1.118 19 A CA -0.617 51.324 52.037 -0.161 0.000 0.783 19 A CB 1.971 20.842 19.000 -0.214 0.000 1.236 19 A HN 0.705 nan 8.150 nan 0.000 0.457 20 T N 2.881 117.358 114.554 -0.129 0.000 3.031 20 T HA 0.573 4.926 4.350 0.005 0.000 0.305 20 T C -1.069 173.579 174.700 -0.087 0.000 0.985 20 T CA -0.495 61.530 62.100 -0.124 0.000 1.008 20 T CB -0.111 68.703 68.868 -0.090 0.000 1.005 20 T HN 0.571 nan 8.240 nan 0.000 0.444 21 L N 3.329 124.482 121.223 -0.118 0.000 2.334 21 L HA 0.713 5.056 4.340 0.005 0.000 0.276 21 L C 0.222 177.163 176.870 0.119 0.000 1.014 21 L CA -1.135 53.694 54.840 -0.018 0.000 0.815 21 L CB 2.026 44.048 42.059 -0.062 0.000 1.268 21 L HN 0.543 nan 8.230 nan 0.000 0.428 22 S N 0.738 116.558 115.700 0.200 0.000 2.549 22 S HA 0.481 4.954 4.470 0.005 0.000 0.297 22 S C -0.654 174.145 174.600 0.332 0.000 1.115 22 S CA -0.531 57.825 58.200 0.260 0.000 1.059 22 S CB 1.881 65.174 63.200 0.154 0.000 1.046 22 S HN 0.748 nan 8.310 nan 0.000 0.506 23 c N 3.204 122.003 118.600 0.331 0.000 2.654 23 c HA 0.712 5.284 4.570 0.005 0.000 0.315 23 c C 0.473 174.693 174.090 0.216 0.000 1.054 23 c CA -0.462 55.995 56.329 0.213 0.000 1.419 23 c CB -1.144 41.382 42.510 0.027 0.000 1.889 23 c HN 0.969 nan 8.230 nan 0.000 0.447 24 G N 3.905 112.797 108.800 0.153 0.000 2.356 24 G HA2 0.644 4.607 3.960 0.005 0.000 0.298 24 G HA3 0.644 4.607 3.960 0.005 0.000 0.298 24 G C 0.020 174.996 174.900 0.126 0.000 1.145 24 G CA 0.267 45.449 45.100 0.135 0.000 0.850 24 G HN 1.371 nan 8.290 nan 0.000 0.487 25 A N 1.369 124.276 122.820 0.145 0.000 2.269 25 A HA 0.654 4.977 4.320 0.005 0.000 0.319 25 A C 1.293 178.920 177.584 0.073 0.000 1.110 25 A CA 0.111 52.216 52.037 0.114 0.000 0.847 25 A CB 1.168 20.263 19.000 0.158 0.000 1.161 25 A HN 1.309 nan 8.150 nan 0.000 0.497 26 S N -0.421 115.311 115.700 0.053 0.000 2.556 26 S HA 0.261 4.734 4.470 0.005 0.000 0.216 26 S C 0.424 175.043 174.600 0.033 0.000 0.970 26 S CA 0.056 58.280 58.200 0.039 0.000 0.912 26 S CB -0.093 63.127 63.200 0.034 0.000 0.790 26 S HN 0.699 nan 8.310 nan 0.000 0.504 27 Q N 0.829 120.652 119.800 0.038 0.000 2.511 27 Q HA 0.480 4.823 4.340 0.005 0.000 0.289 27 Q C -1.228 174.799 176.000 0.045 0.000 1.021 27 Q CA -0.735 55.087 55.803 0.030 0.000 0.785 27 Q CB 2.289 31.040 28.738 0.022 0.000 1.472 27 Q HN 0.418 nan 8.270 nan 0.000 0.411 28 S N -0.368 115.352 115.700 0.033 0.000 2.601 28 S HA 0.592 5.065 4.470 0.005 0.000 0.271 28 S C 0.160 174.793 174.600 0.055 0.000 1.305 28 S CA -0.609 57.622 58.200 0.052 0.000 1.022 28 S CB 0.991 64.203 63.200 0.020 0.000 0.940 28 S HN 0.369 nan 8.310 nan 0.000 0.525 29 V N 1.538 121.515 119.914 0.106 0.000 4.219 29 V HA 0.258 4.381 4.120 0.005 0.000 0.275 29 V C 1.282 177.375 176.094 -0.001 0.000 1.240 29 V CA -0.393 61.934 62.300 0.045 0.000 0.821 29 V CB 0.156 32.009 31.823 0.050 0.000 1.250 29 V HN 1.093 nan 8.190 nan 0.000 0.428 30 S N 1.786 117.299 115.700 -0.312 0.000 3.077 30 S HA -0.264 4.209 4.470 0.005 0.000 0.344 30 S C 0.732 175.204 174.600 -0.213 0.000 0.631 30 S CA 1.166 59.137 58.200 -0.382 0.000 1.257 30 S CB -1.411 61.300 63.200 -0.815 0.000 0.709 30 S HN 0.772 nan 8.310 nan 0.000 0.353 31 N N -1.383 117.301 118.700 -0.027 0.000 2.741 31 N HA -0.171 4.572 4.740 0.005 0.000 0.250 31 N C -0.968 174.591 175.510 0.081 0.000 1.115 31 N CA 0.714 53.845 53.050 0.134 0.000 0.724 31 N CB -1.596 36.998 38.487 0.178 0.000 1.090 31 N HN 0.502 nan 8.380 nan 0.000 0.558 32 Y N 0.467 120.548 120.300 -0.366 0.000 2.532 32 Y HA 0.427 4.979 4.550 0.004 0.000 0.337 32 Y C 0.594 175.799 175.900 -1.158 0.000 1.274 32 Y CA -0.516 57.047 58.100 -0.894 0.000 1.817 32 Y CB -0.350 37.556 38.460 -0.923 0.000 1.769 32 Y HN 0.215 nan 8.280 nan 0.000 0.447 33 L N 1.468 122.354 121.223 -0.561 0.000 2.422 33 L HA 0.923 5.266 4.340 0.005 0.000 0.264 33 L C -1.173 175.617 176.870 -0.132 0.000 0.984 33 L CA -0.498 54.053 54.840 -0.483 0.000 0.819 33 L CB 1.883 43.384 42.059 -0.929 0.000 1.330 33 L HN 0.283 nan 8.230 nan 0.000 0.410 34 A N 2.893 125.638 122.820 -0.124 0.000 2.454 34 A HA 0.823 5.146 4.320 0.005 0.000 0.302 34 A C -2.254 175.169 177.584 -0.268 0.000 1.079 34 A CA -0.441 51.542 52.037 -0.090 0.000 0.731 34 A CB 0.999 19.944 19.000 -0.092 0.000 1.299 34 A HN 0.683 nan 8.150 nan 0.000 0.413 35 W N 0.002 121.189 121.300 -0.188 0.000 2.666 35 W HA 0.700 5.362 4.660 0.004 0.000 0.334 35 W C -1.074 175.329 176.519 -0.194 0.000 1.051 35 W CA 0.067 57.379 57.345 -0.055 0.000 1.224 35 W CB 1.470 30.959 29.460 0.048 0.000 1.405 35 W HN 0.622 nan 8.180 nan 0.000 0.513 36 Y N 0.616 121.178 120.300 0.437 0.000 2.562 36 Y HA 0.433 4.986 4.550 0.005 0.000 0.343 36 Y C -0.065 175.972 175.900 0.230 0.000 1.025 36 Y CA -1.448 56.829 58.100 0.295 0.000 1.082 36 Y CB 1.918 40.541 38.460 0.273 0.000 1.264 36 Y HN 0.311 nan 8.280 nan 0.000 0.478 37 Q N 1.813 121.737 119.800 0.207 0.000 2.309 37 Q HA 0.458 4.801 4.340 0.005 0.000 0.264 37 Q C -1.555 174.425 176.000 -0.034 0.000 1.008 37 Q CA -0.867 54.864 55.803 -0.121 0.000 0.853 37 Q CB 1.895 30.512 28.738 -0.201 0.000 1.314 37 Q HN 0.778 nan 8.270 nan 0.000 0.448 38 Q N 2.747 122.492 119.800 -0.091 0.000 2.323 38 Q HA 0.421 4.764 4.340 0.005 0.000 0.271 38 Q C -1.755 174.229 176.000 -0.026 0.000 1.048 38 Q CA -0.576 55.236 55.803 0.015 0.000 0.792 38 Q CB 1.795 30.630 28.738 0.162 0.000 1.280 38 Q HN 0.491 nan 8.270 nan 0.000 0.441 39 K N 3.656 124.054 120.400 -0.003 0.000 2.259 39 K HA 0.515 4.838 4.320 0.005 0.000 0.252 39 K C -2.559 174.054 176.600 0.021 0.000 0.936 39 K CA -2.221 54.072 56.287 0.011 0.000 0.810 39 K CB 1.680 34.187 32.500 0.011 0.000 1.143 39 K HN 0.399 nan 8.250 nan 0.000 0.427 40 P HA -0.057 nan 4.420 nan 0.000 0.258 40 P C 0.304 177.614 177.300 0.017 0.000 1.172 40 P CA 0.959 64.076 63.100 0.028 0.000 0.762 40 P CB 0.316 32.035 31.700 0.033 0.000 0.764 41 G N 1.623 110.429 108.800 0.011 0.000 2.160 41 G HA2 -0.207 3.756 3.960 0.005 0.000 0.251 41 G HA3 -0.207 3.756 3.960 0.005 0.000 0.251 41 G C -0.124 174.773 174.900 -0.004 0.000 1.008 41 G CA -0.290 44.810 45.100 0.001 0.000 0.724 41 G HN 0.579 nan 8.290 nan 0.000 0.514 42 Q N -1.061 118.737 119.800 -0.004 0.000 2.484 42 Q HA 0.744 5.087 4.340 0.005 0.000 0.285 42 Q C 0.136 176.125 176.000 -0.018 0.000 1.097 42 Q CA -0.317 55.482 55.803 -0.008 0.000 0.802 42 Q CB 2.061 30.799 28.738 0.000 0.000 1.444 42 Q HN 0.814 nan 8.270 nan 0.000 0.429 43 A N 1.648 124.455 122.820 -0.022 0.000 2.332 43 A HA 0.587 4.910 4.320 0.005 0.000 0.258 43 A C -2.169 175.399 177.584 -0.026 0.000 1.087 43 A CA -0.996 51.017 52.037 -0.040 0.000 0.802 43 A CB -0.587 18.390 19.000 -0.039 0.000 1.042 43 A HN 0.360 nan 8.150 nan 0.000 0.489 44 P HA 0.241 nan 4.420 nan 0.000 0.268 44 P C -0.573 176.775 177.300 0.080 0.000 1.205 44 P CA -0.046 63.055 63.100 0.002 0.000 0.771 44 P CB 0.419 32.038 31.700 -0.135 0.000 0.858 45 R N 3.215 123.805 120.500 0.150 0.000 2.387 45 R HA 0.380 4.723 4.340 0.005 0.000 0.314 45 R C -0.306 176.136 176.300 0.236 0.000 0.958 45 R CA -0.939 55.253 56.100 0.154 0.000 0.846 45 R CB 0.720 31.057 30.300 0.062 0.000 1.147 45 R HN 0.522 nan 8.270 nan 0.000 0.447 46 L N 6.477 127.837 121.223 0.228 0.000 2.513 46 L HA -0.029 4.314 4.340 0.005 0.000 0.272 46 L C 0.435 177.295 176.870 -0.016 0.000 1.187 46 L CA 0.485 55.365 54.840 0.067 0.000 0.895 46 L CB 0.650 42.730 42.059 0.035 0.000 1.147 46 L HN 0.858 nan 8.230 nan 0.000 0.483 47 L N 5.633 126.819 121.223 -0.061 0.000 2.433 47 L HA 0.247 4.590 4.340 0.005 0.000 0.200 47 L C 0.201 177.067 176.870 -0.007 0.000 1.059 47 L CA 0.248 55.041 54.840 -0.078 0.000 0.835 47 L CB 0.292 42.258 42.059 -0.156 0.000 1.076 47 L HN 0.468 nan 8.230 nan 0.000 0.481 48 I N -0.139 120.461 120.570 0.049 0.000 2.545 48 I HA 0.306 4.479 4.170 0.005 0.000 0.292 48 I C -1.150 175.026 176.117 0.098 0.000 1.040 48 I CA -0.618 60.725 61.300 0.072 0.000 1.068 48 I CB 1.872 39.961 38.000 0.148 0.000 1.251 48 I HN 0.017 nan 8.210 nan 0.000 0.424 49 Y N 1.504 121.828 120.300 0.040 0.000 2.576 49 Y HA 0.579 5.131 4.550 0.004 0.000 0.346 49 Y C -0.260 175.707 175.900 0.112 0.000 1.018 49 Y CA -1.618 56.508 58.100 0.044 0.000 1.050 49 Y CB 0.819 39.254 38.460 -0.042 0.000 1.280 49 Y HN 0.568 nan 8.280 nan 0.000 0.474 50 D N 1.465 121.984 120.400 0.198 0.000 2.699 50 D HA -0.207 4.436 4.640 0.005 0.000 0.239 50 D C 1.176 177.514 176.300 0.063 0.000 1.136 50 D CA 1.598 55.686 54.000 0.147 0.000 0.668 50 D CB -1.297 39.595 40.800 0.154 0.000 1.060 50 D HN 1.501 nan 8.370 nan 0.000 0.429 51 A N -1.074 121.792 122.820 0.077 0.000 4.625 51 A HA -0.386 3.937 4.320 0.005 0.000 0.257 51 A C 1.766 179.437 177.584 0.146 0.000 0.700 51 A CA 3.491 55.623 52.037 0.159 0.000 1.106 51 A CB -1.685 17.475 19.000 0.266 0.000 1.082 51 A HN 1.466 nan 8.150 nan 0.000 0.700 52 S N -3.091 112.626 115.700 0.029 0.000 2.760 52 S HA 0.486 4.959 4.470 0.005 0.000 0.263 52 S C 0.147 174.690 174.600 -0.096 0.000 1.007 52 S CA 0.885 59.084 58.200 -0.001 0.000 1.358 52 S CB -0.165 63.054 63.200 0.031 0.000 1.228 52 S HN 0.949 nan 8.310 nan 0.000 0.684 53 S N 2.102 117.647 115.700 -0.259 0.000 2.586 53 S HA 0.520 4.993 4.470 0.005 0.000 0.274 53 S C -0.147 174.272 174.600 -0.301 0.000 1.281 53 S CA -0.601 57.387 58.200 -0.353 0.000 1.035 53 S CB 1.080 63.843 63.200 -0.730 0.000 0.962 53 S HN 0.397 nan 8.310 nan 0.000 0.512 54 R N 0.987 121.430 120.500 -0.096 0.000 2.428 54 R HA 0.587 4.929 4.340 0.005 0.000 0.294 54 R C -0.081 176.302 176.300 0.138 0.000 1.000 54 R CA -0.452 55.661 56.100 0.022 0.000 0.960 54 R CB 0.934 31.255 30.300 0.034 0.000 1.076 54 R HN 0.750 nan 8.270 nan 0.000 0.475 55 A N 1.831 124.740 122.820 0.150 0.000 2.304 55 A HA 0.267 4.590 4.320 0.005 0.000 0.271 55 A C -0.033 177.600 177.584 0.081 0.000 1.091 55 A CA -0.487 51.643 52.037 0.155 0.000 0.812 55 A CB 0.373 19.429 19.000 0.094 0.000 1.056 55 A HN 0.797 nan 8.150 nan 0.000 0.489 56 T N -0.383 114.204 114.554 0.055 0.000 2.932 56 T HA 0.417 4.770 4.350 0.005 0.000 0.312 56 T C 1.354 176.071 174.700 0.029 0.000 1.071 56 T CA 0.473 62.596 62.100 0.038 0.000 1.128 56 T CB 0.632 69.513 68.868 0.023 0.000 0.984 56 T HN 2.312 nan 8.240 nan 0.000 0.549 57 G N 1.452 110.270 108.800 0.031 0.000 2.184 57 G HA2 -0.213 3.750 3.960 0.005 0.000 0.264 57 G HA3 -0.213 3.750 3.960 0.005 0.000 0.264 57 G C 0.143 175.064 174.900 0.036 0.000 0.975 57 G CA -0.111 45.007 45.100 0.030 0.000 0.642 57 G HN 0.748 nan 8.290 nan 0.000 0.536 58 I N 2.490 123.083 120.570 0.038 0.000 2.325 58 I HA 0.296 4.469 4.170 0.005 0.000 0.291 58 I C -1.545 174.636 176.117 0.106 0.000 1.019 58 I CA -2.890 58.437 61.300 0.044 0.000 1.302 58 I CB 0.551 38.545 38.000 -0.010 0.000 1.401 58 I HN -0.082 nan 8.210 nan 0.000 0.485 59 P HA 0.058 nan 4.420 nan 0.000 0.267 59 P C 0.219 177.622 177.300 0.172 0.000 1.200 59 P CA -0.119 63.076 63.100 0.158 0.000 0.772 59 P CB 0.595 32.394 31.700 0.166 0.000 0.855 60 D N 2.359 122.811 120.400 0.087 0.000 2.332 60 D HA -0.086 4.557 4.640 0.005 0.000 0.244 60 D C 1.034 177.338 176.300 0.007 0.000 1.136 60 D CA 0.076 54.110 54.000 0.057 0.000 0.884 60 D CB -0.177 40.640 40.800 0.027 0.000 0.906 60 D HN 0.511 nan 8.370 nan 0.000 0.520 61 R N -0.268 120.208 120.500 -0.040 0.000 2.236 61 R HA 0.061 4.404 4.340 0.005 0.000 0.208 61 R C 0.127 176.247 176.300 -0.301 0.000 1.036 61 R CA 0.018 56.003 56.100 -0.192 0.000 1.001 61 R CB -0.428 29.705 30.300 -0.279 0.000 0.896 61 R HN -0.028 nan 8.270 nan 0.000 0.464 62 F N 2.200 122.106 119.950 -0.074 0.000 2.410 62 F HA 0.278 4.807 4.527 0.004 0.000 0.348 62 F C 0.544 176.279 175.800 -0.108 0.000 1.106 62 F CA -0.184 57.752 58.000 -0.107 0.000 1.163 62 F CB 1.563 40.516 39.000 -0.079 0.000 1.129 62 F HN 0.080 nan 8.300 nan 0.000 0.516 63 S N 1.861 117.562 115.700 0.002 0.000 2.556 63 S HA 0.915 5.388 4.470 0.005 0.000 0.271 63 S C -0.801 173.747 174.600 -0.088 0.000 1.135 63 S CA -0.747 57.435 58.200 -0.029 0.000 0.858 63 S CB 1.846 65.024 63.200 -0.037 0.000 1.114 63 S HN 0.955 nan 8.310 nan 0.000 0.468 64 G N 0.510 109.278 108.800 -0.054 0.000 2.662 64 G HA2 0.687 4.650 3.960 0.005 0.000 0.302 64 G HA3 0.687 4.650 3.960 0.005 0.000 0.302 64 G C -0.698 174.233 174.900 0.051 0.000 1.389 64 G CA -0.262 44.813 45.100 -0.042 0.000 0.998 64 G HN 1.513 nan 8.290 nan 0.000 0.502 65 S N 0.452 116.207 115.700 0.092 0.000 2.685 65 S HA 0.997 5.469 4.470 0.005 0.000 0.282 65 S C 0.067 174.773 174.600 0.177 0.000 1.159 65 S CA 0.148 58.414 58.200 0.110 0.000 0.833 65 S CB 1.985 65.207 63.200 0.038 0.000 1.151 65 S HN 2.530 nan 8.310 nan 0.000 0.485 66 G N -0.135 108.724 108.800 0.098 0.000 2.369 66 G HA2 0.508 4.471 3.960 0.005 0.000 0.295 66 G HA3 0.508 4.471 3.960 0.005 0.000 0.295 66 G C -0.651 174.148 174.900 -0.168 0.000 1.298 66 G CA 0.366 45.419 45.100 -0.078 0.000 0.940 66 G HN 2.522 nan 8.290 nan 0.000 0.536 67 S N -1.857 113.485 115.700 -0.597 0.000 2.714 67 S HA 0.749 5.222 4.470 0.005 0.000 0.284 67 S C 0.882 175.162 174.600 -0.533 0.000 1.019 67 S CA 0.815 58.788 58.200 -0.378 0.000 0.856 67 S CB 0.941 64.088 63.200 -0.089 0.000 1.075 67 S HN 3.268 nan 8.310 nan 0.000 0.455 68 G N 1.792 110.445 108.800 -0.245 0.000 3.127 68 G HA2 -0.170 3.793 3.960 0.005 0.000 0.280 68 G HA3 -0.170 3.793 3.960 0.005 0.000 0.280 68 G C 0.766 175.601 174.900 -0.110 0.000 1.491 68 G CA 1.290 46.305 45.100 -0.142 0.000 1.029 68 G HN 2.429 nan 8.290 nan 0.000 0.582 69 T N -2.549 111.880 114.554 -0.207 0.000 3.144 69 T HA 0.449 4.802 4.350 0.005 0.000 0.290 69 T C -0.321 174.323 174.700 -0.093 0.000 0.966 69 T CA 0.951 63.028 62.100 -0.038 0.000 0.907 69 T CB 0.724 69.591 68.868 -0.001 0.000 1.152 69 T HN 0.488 nan 8.240 nan 0.000 0.532 70 D N 1.211 121.394 120.400 -0.362 0.000 2.469 70 D HA 0.429 5.072 4.640 0.005 0.000 0.251 70 D C -1.359 174.673 176.300 -0.446 0.000 1.173 70 D CA -0.257 53.607 54.000 -0.227 0.000 0.882 70 D CB 1.335 42.065 40.800 -0.117 0.000 1.129 70 D HN 0.231 nan 8.370 nan 0.000 0.549 71 F N 0.548 120.562 119.950 0.106 0.000 2.507 71 F HA 0.479 5.008 4.527 0.004 0.000 0.327 71 F C 0.948 176.916 175.800 0.278 0.000 1.068 71 F CA -0.648 57.460 58.000 0.180 0.000 0.965 71 F CB 2.288 41.405 39.000 0.194 0.000 1.192 71 F HN -0.027 nan 8.300 nan 0.000 0.476 72 T N 2.367 117.179 114.554 0.429 0.000 2.903 72 T HA 0.679 5.032 4.350 0.005 0.000 0.299 72 T C -2.039 172.671 174.700 0.017 0.000 1.093 72 T CA -0.626 61.633 62.100 0.264 0.000 1.002 72 T CB 1.400 70.330 68.868 0.104 0.000 1.127 72 T HN 0.591 nan 8.240 nan 0.000 0.488 73 L N 3.310 124.326 121.223 -0.345 0.000 2.356 73 L HA 0.787 5.130 4.340 0.005 0.000 0.277 73 L C -0.597 176.017 176.870 -0.426 0.000 0.996 73 L CA 0.080 54.484 54.840 -0.726 0.000 0.822 73 L CB 2.064 43.111 42.059 -1.687 0.000 1.256 73 L HN 0.772 nan 8.230 nan 0.000 0.413 74 T N 6.288 120.655 114.554 -0.311 0.000 2.807 74 T HA 0.605 4.958 4.350 0.005 0.000 0.279 74 T C -0.240 174.287 174.700 -0.287 0.000 0.993 74 T CA -0.092 61.859 62.100 -0.248 0.000 0.970 74 T CB 1.063 69.829 68.868 -0.169 0.000 0.950 74 T HN 0.441 nan 8.240 nan 0.000 0.441 75 I N 2.994 123.361 120.570 -0.338 0.000 2.405 75 I HA 0.176 4.348 4.170 0.005 0.000 0.280 75 I C 1.484 177.392 176.117 -0.349 0.000 1.027 75 I CA -0.562 60.450 61.300 -0.480 0.000 1.161 75 I CB 1.520 39.165 38.000 -0.592 0.000 1.300 75 I HN 0.767 nan 8.210 nan 0.000 0.463 76 S N 5.059 120.583 115.700 -0.293 0.000 2.500 76 S HA -0.036 4.437 4.470 0.005 0.000 0.239 76 S C 1.024 175.517 174.600 -0.180 0.000 0.989 76 S CA 0.607 58.687 58.200 -0.199 0.000 0.951 76 S CB 0.009 63.117 63.200 -0.152 0.000 0.759 76 S HN 0.711 nan 8.310 nan 0.000 0.523 77 R N 0.547 120.918 120.500 -0.214 0.000 3.039 77 R HA 0.241 4.583 4.340 0.005 0.000 0.264 77 R C -1.561 174.630 176.300 -0.180 0.000 1.708 77 R CA -0.661 55.345 56.100 -0.156 0.000 1.134 77 R CB 0.324 30.555 30.300 -0.114 0.000 1.386 77 R HN 0.180 nan 8.270 nan 0.000 0.477 78 L N 3.129 124.240 121.223 -0.187 0.000 2.667 78 L HA -0.019 4.324 4.340 0.005 0.000 0.278 78 L C 0.606 177.402 176.870 -0.123 0.000 1.217 78 L CA 1.294 55.988 54.840 -0.244 0.000 0.935 78 L CB 0.154 42.040 42.059 -0.288 0.000 1.193 78 L HN 0.591 nan 8.230 nan 0.000 0.493 79 E N 5.955 126.078 120.200 -0.128 0.000 2.232 79 E HA 0.408 4.760 4.350 0.005 0.000 0.264 79 E C -1.718 174.949 176.600 0.111 0.000 0.973 79 E CA -1.556 54.849 56.400 0.007 0.000 0.849 79 E CB 1.464 31.157 29.700 -0.012 0.000 1.198 79 E HN 0.293 nan 8.360 nan 0.000 0.407 80 P HA -0.194 nan 4.420 nan 0.000 0.216 80 P C 0.672 178.151 177.300 0.299 0.000 1.150 80 P CA 1.201 64.486 63.100 0.308 0.000 0.837 80 P CB 0.093 31.890 31.700 0.160 0.000 0.786 81 E N -0.206 120.102 120.200 0.180 0.000 2.409 81 E HA -0.173 4.179 4.350 0.005 0.000 0.198 81 E C 0.669 177.372 176.600 0.171 0.000 1.024 81 E CA 1.077 57.573 56.400 0.160 0.000 0.861 81 E CB -0.980 28.791 29.700 0.119 0.000 0.788 81 E HN 0.228 nan 8.360 nan 0.000 0.521 82 D N 0.450 120.920 120.400 0.116 0.000 2.317 82 D HA 0.003 4.646 4.640 0.005 0.000 0.211 82 D C -0.205 176.107 176.300 0.020 0.000 0.966 82 D CA 0.277 54.322 54.000 0.075 0.000 0.876 82 D CB -0.363 40.370 40.800 -0.111 0.000 0.927 82 D HN 0.157 nan 8.370 nan 0.000 0.519 83 F N 0.853 120.899 119.950 0.159 0.000 2.502 83 F HA 0.430 4.960 4.527 0.005 0.000 0.371 83 F C 0.978 176.855 175.800 0.129 0.000 1.083 83 F CA -0.217 57.873 58.000 0.150 0.000 1.174 83 F CB 0.461 39.513 39.000 0.088 0.000 1.096 83 F HN -0.136 nan 8.300 nan 0.000 0.545 84 A N 1.779 124.758 122.820 0.264 0.000 2.775 84 A HA 0.699 5.022 4.320 0.005 0.000 0.305 84 A C -1.836 175.770 177.584 0.037 0.000 1.082 84 A CA -0.794 51.295 52.037 0.086 0.000 0.591 84 A CB 0.368 19.326 19.000 -0.069 0.000 1.472 84 A HN 0.242 nan 8.150 nan 0.000 0.636 85 V N 0.577 120.412 119.914 -0.132 0.000 2.459 85 V HA 0.575 4.697 4.120 0.005 0.000 0.295 85 V C -1.370 174.512 176.094 -0.353 0.000 1.029 85 V CA -0.196 62.026 62.300 -0.131 0.000 0.874 85 V CB 0.988 32.748 31.823 -0.104 0.000 0.985 85 V HN 0.646 nan 8.190 nan 0.000 0.438 86 Y N 3.757 123.980 120.300 -0.128 0.000 2.352 86 Y HA 0.660 5.212 4.550 0.004 0.000 0.339 86 Y C -0.451 175.374 175.900 -0.124 0.000 0.992 86 Y CA -0.520 57.590 58.100 0.016 0.000 1.100 86 Y CB 1.674 40.235 38.460 0.169 0.000 1.192 86 Y HN 0.528 nan 8.280 nan 0.000 0.458 87 Y N 1.409 121.983 120.300 0.456 0.000 2.509 87 Y HA 0.595 5.148 4.550 0.004 0.000 0.341 87 Y C 0.184 176.221 175.900 0.229 0.000 1.038 87 Y CA -1.367 56.939 58.100 0.343 0.000 1.089 87 Y CB 1.393 40.051 38.460 0.331 0.000 1.241 87 Y HN 0.719 nan 8.280 nan 0.000 0.468 88 c N 0.910 119.527 118.600 0.029 0.000 2.401 88 c HA 0.848 5.421 4.570 0.005 0.000 0.356 88 c C -0.737 173.265 174.090 -0.147 0.000 1.192 88 c CA -0.693 55.332 56.329 -0.506 0.000 2.028 88 c CB 1.402 43.276 42.510 -1.059 0.000 2.344 88 c HN 0.871 nan 8.230 nan 0.000 0.525 89 Q N 1.310 120.948 119.800 -0.270 0.000 2.320 89 Q HA 0.496 4.839 4.340 0.005 0.000 0.272 89 Q C -1.692 174.155 176.000 -0.255 0.000 1.023 89 Q CA -0.096 55.530 55.803 -0.295 0.000 0.855 89 Q CB 2.372 30.857 28.738 -0.422 0.000 1.367 89 Q HN 0.967 nan 8.270 nan 0.000 0.406 90 Q N 1.940 121.597 119.800 -0.239 0.000 2.266 90 Q HA 0.415 4.758 4.340 0.005 0.000 0.261 90 Q C -1.134 174.823 176.000 -0.072 0.000 0.985 90 Q CA -0.274 55.395 55.803 -0.223 0.000 0.873 90 Q CB 0.780 29.385 28.738 -0.222 0.000 1.306 90 Q HN 0.668 nan 8.270 nan 0.000 0.447 91 Y N -0.763 119.477 120.300 -0.099 0.000 2.742 91 Y HA 0.613 5.166 4.550 0.004 0.000 0.248 91 Y C 0.965 176.917 175.900 0.087 0.000 1.132 91 Y CA -0.742 57.325 58.100 -0.053 0.000 1.142 91 Y CB 0.114 38.509 38.460 -0.109 0.000 1.222 91 Y HN 0.684 nan 8.280 nan 0.000 0.575 92 G N 0.770 109.551 108.800 -0.032 0.000 2.623 92 G HA2 0.307 4.270 3.960 0.005 0.000 0.214 92 G HA3 0.307 4.270 3.960 0.005 0.000 0.214 92 G C 0.112 175.033 174.900 0.034 0.000 1.138 92 G CA 0.663 45.773 45.100 0.017 0.000 0.794 92 G HN 0.441 nan 8.290 nan 0.000 0.535 93 S N -1.491 114.229 115.700 0.034 0.000 2.578 93 S HA 0.513 4.986 4.470 0.005 0.000 0.285 93 S C -0.910 173.705 174.600 0.025 0.000 1.126 93 S CA -0.748 57.469 58.200 0.029 0.000 0.878 93 S CB 1.406 64.612 63.200 0.010 0.000 1.091 93 S HN 0.027 nan 8.310 nan 0.000 0.450 94 S N 2.808 118.524 115.700 0.027 0.000 2.601 94 S HA 0.655 5.128 4.470 0.005 0.000 0.271 94 S C -1.899 172.711 174.600 0.016 0.000 1.305 94 S CA -0.732 57.481 58.200 0.022 0.000 1.022 94 S CB -0.206 63.007 63.200 0.022 0.000 0.940 94 S HN 0.777 nan 8.310 nan 0.000 0.525 95 P HA 0.231 nan 4.420 nan 0.000 0.272 95 P C -0.852 176.453 177.300 0.009 0.000 1.230 95 P CA -0.435 62.675 63.100 0.015 0.000 0.788 95 P CB 0.323 32.034 31.700 0.019 0.000 0.949 96 L N 1.439 122.663 121.223 0.002 0.000 2.416 96 L HA 0.304 4.647 4.340 0.005 0.000 0.272 96 L C 1.237 178.075 176.870 -0.054 0.000 1.161 96 L CA 0.189 55.009 54.840 -0.033 0.000 0.845 96 L CB 0.197 42.230 42.059 -0.044 0.000 1.119 96 L HN 0.602 nan 8.230 nan 0.000 0.464 97 T N -1.164 113.326 114.554 -0.108 0.000 2.865 97 T HA 0.727 5.080 4.350 0.005 0.000 0.294 97 T C -0.789 173.819 174.700 -0.153 0.000 1.119 97 T CA -0.747 61.331 62.100 -0.038 0.000 1.007 97 T CB 1.790 70.667 68.868 0.015 0.000 1.225 97 T HN 0.180 nan 8.240 nan 0.000 0.515 98 F N -0.664 119.280 119.950 -0.011 0.000 2.588 98 F HA 0.734 5.264 4.527 0.005 0.000 0.314 98 F C 0.922 176.741 175.800 0.032 0.000 1.069 98 F CA -0.605 57.395 58.000 -0.001 0.000 0.931 98 F CB 2.307 41.276 39.000 -0.052 0.000 1.260 98 F HN 1.060 nan 8.300 nan 0.000 0.465 99 G N -0.150 108.821 108.800 0.286 0.000 2.537 99 G HA2 0.433 4.396 3.960 0.005 0.000 0.297 99 G HA3 0.433 4.396 3.960 0.005 0.000 0.297 99 G C 0.728 175.806 174.900 0.297 0.000 1.310 99 G CA -0.311 44.915 45.100 0.210 0.000 1.027 99 G HN 0.919 nan 8.290 nan 0.000 0.505 100 G N -1.623 107.316 108.800 0.231 0.000 2.985 100 G HA2 0.500 4.463 3.960 0.005 0.000 0.209 100 G HA3 0.500 4.463 3.960 0.005 0.000 0.209 100 G C 0.902 175.949 174.900 0.244 0.000 1.165 100 G CA 0.860 46.100 45.100 0.234 0.000 0.776 100 G HN 1.897 nan 8.290 nan 0.000 0.541 101 G N -0.879 108.019 108.800 0.165 0.000 2.767 101 G HA2 0.263 4.226 3.960 0.005 0.000 0.686 101 G HA3 0.263 4.226 3.960 0.005 0.000 0.686 101 G C -0.219 174.663 174.900 -0.030 0.000 1.213 101 G CA -0.040 44.954 45.100 -0.177 0.000 0.803 101 G HN 1.284 nan 8.290 nan 0.000 0.603 102 T N -0.842 113.717 114.554 0.008 0.000 2.848 102 T HA 0.710 5.063 4.350 0.005 0.000 0.285 102 T C -0.106 174.665 174.700 0.118 0.000 0.995 102 T CA 0.003 62.157 62.100 0.090 0.000 0.970 102 T CB 1.640 70.585 68.868 0.129 0.000 0.976 102 T HN 1.189 nan 8.240 nan 0.000 0.441 103 K N 3.304 123.774 120.400 0.118 0.000 2.156 103 K HA 0.647 4.970 4.320 0.005 0.000 0.271 103 K C -1.293 175.427 176.600 0.199 0.000 0.995 103 K CA -0.803 55.577 56.287 0.155 0.000 0.890 103 K CB 1.473 34.051 32.500 0.129 0.000 1.073 103 K HN 0.450 nan 8.250 nan 0.000 0.454 104 V N 4.667 124.737 119.914 0.261 0.000 2.311 104 V HA 0.210 4.333 4.120 0.005 0.000 0.275 104 V C -0.192 176.149 176.094 0.412 0.000 1.022 104 V CA -0.589 61.876 62.300 0.275 0.000 0.830 104 V CB 0.771 32.713 31.823 0.199 0.000 1.012 104 V HN 0.917 nan 8.190 nan 0.000 0.452 105 E N 4.967 125.389 120.200 0.371 0.000 2.222 105 E HA 0.525 4.878 4.350 0.005 0.000 0.267 105 E C -0.896 175.831 176.600 0.212 0.000 0.963 105 E CA -0.888 55.700 56.400 0.314 0.000 0.837 105 E CB 1.957 31.830 29.700 0.289 0.000 1.183 105 E HN 0.559 nan 8.360 nan 0.000 0.403 106 I N 2.861 123.336 120.570 -0.157 0.000 2.496 106 I HA 0.097 4.270 4.170 0.005 0.000 0.285 106 I C 0.735 176.748 176.117 -0.172 0.000 1.080 106 I CA 0.060 61.128 61.300 -0.386 0.000 1.404 106 I CB 0.687 38.285 38.000 -0.670 0.000 1.403 106 I HN 0.333 nan 8.210 nan 0.000 0.539 107 K N 6.917 127.262 120.400 -0.093 0.000 2.174 107 K HA 0.538 4.861 4.320 0.005 0.000 0.275 107 K C -0.511 175.931 176.600 -0.264 0.000 1.015 107 K CA -0.490 55.754 56.287 -0.072 0.000 0.933 107 K CB 0.925 33.468 32.500 0.070 0.000 1.025 107 K HN 0.705 nan 8.250 nan 0.000 0.463 108 R N -0.131 120.096 120.500 -0.455 0.000 2.870 108 R HA 0.317 4.660 4.340 0.005 0.000 0.262 108 R C -1.162 175.034 176.300 -0.173 0.000 1.112 108 R CA -0.914 54.956 56.100 -0.383 0.000 0.976 108 R CB -0.127 29.868 30.300 -0.508 0.000 1.261 108 R HN 0.501 nan 8.270 nan 0.000 0.453 109 T N -0.488 114.018 114.554 -0.080 0.000 2.884 109 T HA 0.373 4.726 4.350 0.005 0.000 0.298 109 T C 0.850 175.649 174.700 0.165 0.000 0.998 109 T CA -0.488 61.643 62.100 0.051 0.000 1.124 109 T CB 0.870 69.752 68.868 0.024 0.000 0.931 109 T HN 0.848 nan 8.240 nan 0.000 0.531 110 V N 0.464 120.522 119.914 0.239 0.000 2.814 110 V HA 0.516 4.639 4.120 0.005 0.000 0.307 110 V C 0.134 176.379 176.094 0.251 0.000 1.089 110 V CA -0.350 62.136 62.300 0.311 0.000 1.212 110 V CB -0.683 31.274 31.823 0.223 0.000 0.912 110 V HN 1.413 nan 8.190 nan 0.000 0.497 111 A N 4.459 127.472 122.820 0.321 0.000 2.429 111 A HA 0.887 5.210 4.320 0.005 0.000 0.289 111 A C -0.078 177.640 177.584 0.223 0.000 1.043 111 A CA -0.256 51.916 52.037 0.226 0.000 0.722 111 A CB 1.217 20.323 19.000 0.176 0.000 1.243 111 A HN 2.320 nan 8.150 nan 0.000 0.415 112 A N 3.903 126.811 122.820 0.147 0.000 2.340 112 A HA 0.827 5.149 4.320 0.005 0.000 0.268 112 A C -2.256 175.327 177.584 -0.003 0.000 1.100 112 A CA -1.360 50.707 52.037 0.050 0.000 0.803 112 A CB -0.125 18.926 19.000 0.085 0.000 1.043 112 A HN 0.605 nan 8.150 nan 0.000 0.488 113 P HA 0.298 nan 4.420 nan 0.000 0.278 113 P C -0.487 176.805 177.300 -0.014 0.000 1.258 113 P CA -0.341 62.758 63.100 -0.001 0.000 0.811 113 P CB 1.096 32.716 31.700 -0.132 0.000 1.063 114 S N -0.009 115.712 115.700 0.036 0.000 2.525 114 S HA 0.395 4.868 4.470 0.005 0.000 0.278 114 S C -0.032 174.494 174.600 -0.124 0.000 1.234 114 S CA -0.518 57.648 58.200 -0.057 0.000 1.058 114 S CB 0.502 63.725 63.200 0.040 0.000 0.983 114 S HN 0.183 nan 8.310 nan 0.000 0.495 115 V N 4.072 123.792 119.914 -0.323 0.000 2.628 115 V HA 0.610 4.733 4.120 0.005 0.000 0.306 115 V C -1.009 174.749 176.094 -0.560 0.000 1.045 115 V CA -0.624 61.518 62.300 -0.264 0.000 0.905 115 V CB 1.214 32.928 31.823 -0.182 0.000 0.997 115 V HN 0.768 nan 8.190 nan 0.000 0.436 116 F N 3.673 123.619 119.950 -0.007 0.000 2.551 116 F HA 0.686 5.216 4.527 0.005 0.000 0.316 116 F C -0.152 175.578 175.800 -0.118 0.000 1.089 116 F CA -0.555 57.385 58.000 -0.099 0.000 0.915 116 F CB 1.945 40.907 39.000 -0.063 0.000 1.186 116 F HN 0.283 nan 8.300 nan 0.000 0.456 117 I N 2.444 122.949 120.570 -0.109 0.000 2.689 117 I HA 0.600 4.772 4.170 0.005 0.000 0.299 117 I C -1.758 174.182 176.117 -0.294 0.000 1.059 117 I CA -0.776 60.538 61.300 0.023 0.000 1.055 117 I CB 1.867 39.990 38.000 0.206 0.000 1.243 117 I HN 0.454 nan 8.210 nan 0.000 0.425 118 F N 6.538 126.594 119.950 0.176 0.000 2.573 118 F HA 0.523 5.052 4.527 0.005 0.000 0.316 118 F C -2.385 173.356 175.800 -0.099 0.000 1.148 118 F CA -1.814 56.191 58.000 0.008 0.000 0.940 118 F CB 1.636 40.647 39.000 0.018 0.000 1.214 118 F HN 0.204 nan 8.300 nan 0.000 0.448 119 P HA 0.386 nan 4.420 nan 0.000 0.280 119 P C -2.708 174.476 177.300 -0.194 0.000 1.272 119 P CA -1.893 60.969 63.100 -0.396 0.000 0.819 119 P CB 0.207 31.402 31.700 -0.842 0.000 1.122 120 P HA 0.096 nan 4.420 nan 0.000 0.272 120 P C 0.049 177.247 177.300 -0.170 0.000 1.223 120 P CA -0.052 62.892 63.100 -0.258 0.000 0.784 120 P CB 0.131 31.559 31.700 -0.453 0.000 0.923 121 S N 0.255 115.880 115.700 -0.125 0.000 2.632 121 S HA 0.138 4.610 4.470 0.005 0.000 0.267 121 S C 0.816 175.376 174.600 -0.066 0.000 1.276 121 S CA -0.393 57.759 58.200 -0.079 0.000 0.998 121 S CB 0.481 63.641 63.200 -0.067 0.000 0.953 121 S HN 0.384 nan 8.310 nan 0.000 0.547 122 D N 0.981 121.360 120.400 -0.036 0.000 2.117 122 D HA -0.109 4.534 4.640 0.005 0.000 0.198 122 D C 1.816 178.102 176.300 -0.022 0.000 0.982 122 D CA 1.340 55.329 54.000 -0.017 0.000 0.828 122 D CB -0.042 40.756 40.800 -0.003 0.000 0.967 122 D HN 0.726 nan 8.370 nan 0.000 0.464 123 E N 0.979 121.162 120.200 -0.028 0.000 2.058 123 E HA -0.224 4.128 4.350 0.005 0.000 0.194 123 E C 2.153 178.730 176.600 -0.037 0.000 0.997 123 E CA 0.743 57.126 56.400 -0.028 0.000 0.801 123 E CB -0.245 29.436 29.700 -0.032 0.000 0.746 123 E HN 0.372 nan 8.360 nan 0.000 0.450 124 Q N 0.883 120.651 119.800 -0.054 0.000 2.050 124 Q HA -0.153 4.190 4.340 0.005 0.000 0.202 124 Q C 2.447 178.408 176.000 -0.065 0.000 0.980 124 Q CA 0.853 56.616 55.803 -0.067 0.000 0.840 124 Q CB -0.045 28.638 28.738 -0.092 0.000 0.898 124 Q HN 0.286 nan 8.270 nan 0.000 0.424 125 L N 0.575 121.757 121.223 -0.069 0.000 2.012 125 L HA -0.245 4.098 4.340 0.005 0.000 0.210 125 L C 2.482 179.342 176.870 -0.015 0.000 1.073 125 L CA 1.552 56.365 54.840 -0.046 0.000 0.748 125 L CB -0.289 41.759 42.059 -0.018 0.000 0.891 125 L HN 0.191 nan 8.230 nan 0.000 0.431 126 K N -0.257 120.136 120.400 -0.011 0.000 2.228 126 K HA -0.187 4.136 4.320 0.005 0.000 0.205 126 K C 1.954 178.550 176.600 -0.007 0.000 1.045 126 K CA 1.659 57.943 56.287 -0.004 0.000 0.931 126 K CB -0.122 32.375 32.500 -0.005 0.000 0.727 126 K HN 0.411 nan 8.250 nan 0.000 0.458 127 S N -1.747 113.943 115.700 -0.016 0.000 2.593 127 S HA 0.160 4.632 4.470 0.005 0.000 0.217 127 S C 1.352 175.944 174.600 -0.014 0.000 0.966 127 S CA 0.278 58.468 58.200 -0.016 0.000 0.914 127 S CB 0.612 63.797 63.200 -0.024 0.000 0.776 127 S HN 0.415 nan 8.310 nan 0.000 0.523 128 G N 0.850 109.643 108.800 -0.011 0.000 2.176 128 G HA2 -0.205 3.758 3.960 0.005 0.000 0.232 128 G HA3 -0.205 3.758 3.960 0.005 0.000 0.232 128 G C 0.201 175.093 174.900 -0.012 0.000 0.986 128 G CA 0.220 45.318 45.100 -0.005 0.000 0.643 128 G HN 1.290 nan 8.290 nan 0.000 0.522 129 T N -2.083 112.450 114.554 -0.034 0.000 2.924 129 T HA 0.908 5.261 4.350 0.005 0.000 0.291 129 T C -0.332 174.308 174.700 -0.100 0.000 1.045 129 T CA 0.279 62.348 62.100 -0.051 0.000 1.015 129 T CB 2.464 71.302 68.868 -0.051 0.000 1.103 129 T HN 1.807 nan 8.240 nan 0.000 0.496 130 A N 1.124 123.864 122.820 -0.133 0.000 2.356 130 A HA 0.751 5.074 4.320 0.005 0.000 0.310 130 A C -0.294 177.144 177.584 -0.243 0.000 1.075 130 A CA -0.801 51.079 52.037 -0.263 0.000 0.746 130 A CB 1.529 20.295 19.000 -0.389 0.000 1.221 130 A HN 0.769 nan 8.150 nan 0.000 0.443 131 S N 1.037 116.584 115.700 -0.255 0.000 2.659 131 S HA 0.533 5.006 4.470 0.005 0.000 0.312 131 S C -0.520 173.958 174.600 -0.202 0.000 1.114 131 S CA -0.412 57.669 58.200 -0.199 0.000 1.063 131 S CB 1.239 64.360 63.200 -0.132 0.000 0.996 131 S HN 0.662 nan 8.310 nan 0.000 0.478 132 V N 3.860 123.639 119.914 -0.225 0.000 2.427 132 V HA 0.590 4.712 4.120 0.005 0.000 0.286 132 V C -0.203 175.916 176.094 0.041 0.000 1.034 132 V CA -0.686 61.541 62.300 -0.122 0.000 0.893 132 V CB 1.478 33.157 31.823 -0.241 0.000 0.982 132 V HN 0.590 nan 8.190 nan 0.000 0.452 133 V N 3.696 123.782 119.914 0.286 0.000 2.487 133 V HA 0.411 4.534 4.120 0.005 0.000 0.298 133 V C -0.302 176.161 176.094 0.616 0.000 1.028 133 V CA -0.433 62.105 62.300 0.396 0.000 0.860 133 V CB 1.840 33.790 31.823 0.212 0.000 0.991 133 V HN 1.040 nan 8.190 nan 0.000 0.427 134 c N 6.743 125.703 118.600 0.601 0.000 2.351 134 c HA 0.694 5.267 4.570 0.005 0.000 0.326 134 c C -0.707 173.573 174.090 0.317 0.000 1.272 134 c CA -0.531 56.031 56.329 0.388 0.000 1.650 134 c CB 0.617 43.155 42.510 0.046 0.000 2.257 134 c HN 0.797 nan 8.230 nan 0.000 0.505 135 L N 7.392 128.819 121.223 0.339 0.000 2.377 135 L HA 0.532 4.875 4.340 0.005 0.000 0.270 135 L C -0.666 176.384 176.870 0.300 0.000 0.991 135 L CA -0.130 54.910 54.840 0.334 0.000 0.851 135 L CB 1.280 43.641 42.059 0.502 0.000 1.218 135 L HN 0.707 nan 8.230 nan 0.000 0.420 136 L N 3.228 124.584 121.223 0.221 0.000 2.289 136 L HA 0.593 4.936 4.340 0.005 0.000 0.285 136 L C -0.148 176.923 176.870 0.335 0.000 1.049 136 L CA -0.629 54.332 54.840 0.201 0.000 0.804 136 L CB 1.031 43.095 42.059 0.008 0.000 1.195 136 L HN 0.427 nan 8.230 nan 0.000 0.428 137 N N 1.702 120.599 118.700 0.329 0.000 2.335 137 N HA 0.320 5.063 4.740 0.005 0.000 0.304 137 N C -0.389 175.288 175.510 0.278 0.000 1.135 137 N CA -0.712 52.516 53.050 0.297 0.000 0.817 137 N CB 1.245 39.889 38.487 0.262 0.000 1.294 137 N HN 0.620 nan 8.380 nan 0.000 0.497 138 N N 0.415 119.206 118.700 0.153 0.000 2.705 138 N HA -0.206 4.536 4.740 0.005 0.000 0.255 138 N C -1.036 174.550 175.510 0.126 0.000 1.008 138 N CA 0.687 53.780 53.050 0.072 0.000 0.742 138 N CB -1.229 37.302 38.487 0.074 0.000 0.906 138 N HN 0.414 nan 8.380 nan 0.000 0.541 139 F N -1.008 118.973 119.950 0.052 0.000 2.541 139 F HA 0.813 5.343 4.527 0.005 0.000 0.331 139 F C -0.332 175.595 175.800 0.211 0.000 1.057 139 F CA -1.313 56.686 58.000 -0.002 0.000 0.975 139 F CB 1.060 39.885 39.000 -0.293 0.000 1.246 139 F HN 0.021 nan 8.300 nan 0.000 0.484 140 Y N 1.750 122.261 120.300 0.352 0.000 2.474 140 Y HA 0.446 4.999 4.550 0.005 0.000 0.326 140 Y C -2.921 173.248 175.900 0.448 0.000 1.160 140 Y CA -2.117 56.197 58.100 0.358 0.000 1.056 140 Y CB 2.218 40.774 38.460 0.160 0.000 1.330 140 Y HN 0.503 nan 8.280 nan 0.000 0.447 141 P HA 0.180 nan 4.420 nan 0.000 0.302 141 P C 0.001 177.310 177.300 0.015 0.000 1.301 141 P CA 0.060 62.608 63.100 -0.920 0.000 0.745 141 P CB 1.009 32.324 31.700 -0.642 0.000 1.331 142 R N -0.374 120.075 120.500 -0.085 0.000 2.153 142 R HA -0.038 4.305 4.340 0.005 0.000 0.218 142 R C 0.278 176.696 176.300 0.196 0.000 1.072 142 R CA 1.092 57.175 56.100 -0.029 0.000 0.990 142 R CB -0.710 29.287 30.300 -0.505 0.000 0.889 142 R HN 0.330 nan 8.270 nan 0.000 0.452 143 E N 0.456 120.696 120.200 0.067 0.000 2.344 143 E HA 0.405 4.758 4.350 0.005 0.000 0.270 143 E C -1.082 175.547 176.600 0.048 0.000 1.021 143 E CA 0.646 57.060 56.400 0.023 0.000 0.887 143 E CB 1.568 31.240 29.700 -0.046 0.000 0.997 143 E HN 0.444 nan 8.360 nan 0.000 0.429 144 A N 3.360 126.173 122.820 -0.012 0.000 2.566 144 A HA 0.521 4.844 4.320 0.005 0.000 0.297 144 A C -1.133 176.395 177.584 -0.093 0.000 1.059 144 A CA -0.930 51.055 52.037 -0.086 0.000 0.691 144 A CB 1.411 20.197 19.000 -0.357 0.000 1.282 144 A HN 0.308 nan 8.150 nan 0.000 0.401 145 K N 1.187 121.529 120.400 -0.097 0.000 2.206 145 K HA 0.604 4.926 4.320 0.005 0.000 0.264 145 K C -0.759 175.773 176.600 -0.113 0.000 0.967 145 K CA -0.417 55.821 56.287 -0.082 0.000 0.844 145 K CB 1.814 34.273 32.500 -0.069 0.000 1.099 145 K HN 1.085 nan 8.250 nan 0.000 0.441 146 V N 0.668 120.517 119.914 -0.108 0.000 2.487 146 V HA 0.522 4.645 4.120 0.005 0.000 0.298 146 V C -0.852 175.136 176.094 -0.176 0.000 1.028 146 V CA -0.788 61.402 62.300 -0.183 0.000 0.860 146 V CB 1.690 33.370 31.823 -0.238 0.000 0.991 146 V HN 0.695 nan 8.190 nan 0.000 0.427 147 Q N 3.929 123.597 119.800 -0.219 0.000 2.340 147 Q HA 0.529 4.872 4.340 0.005 0.000 0.268 147 Q C -1.632 174.235 176.000 -0.222 0.000 1.031 147 Q CA -0.264 55.457 55.803 -0.137 0.000 0.804 147 Q CB 2.751 31.450 28.738 -0.064 0.000 1.286 147 Q HN 0.868 nan 8.270 nan 0.000 0.448 148 W N 2.040 123.349 121.300 0.014 0.000 2.365 148 W HA 0.434 5.097 4.660 0.005 0.000 0.316 148 W C -0.061 176.456 176.519 -0.004 0.000 1.164 148 W CA -0.306 57.053 57.345 0.024 0.000 1.204 148 W CB 1.105 30.593 29.460 0.047 0.000 1.213 148 W HN 0.243 nan 8.180 nan 0.000 0.539 149 K N 2.009 122.569 120.400 0.266 0.000 2.426 149 K HA 0.518 4.841 4.320 0.005 0.000 0.254 149 K C -1.401 175.220 176.600 0.035 0.000 0.936 149 K CA -0.742 55.607 56.287 0.104 0.000 0.801 149 K CB 1.966 34.481 32.500 0.024 0.000 1.139 149 K HN 0.172 nan 8.250 nan 0.000 0.424 150 V N 4.310 124.169 119.914 -0.092 0.000 2.284 150 V HA 0.146 4.269 4.120 0.005 0.000 0.274 150 V C -0.704 175.223 176.094 -0.278 0.000 1.023 150 V CA -0.668 61.426 62.300 -0.342 0.000 0.808 150 V CB 0.946 32.470 31.823 -0.498 0.000 1.035 150 V HN 0.910 nan 8.190 nan 0.000 0.445 151 D N 3.962 124.220 120.400 -0.237 0.000 2.718 151 D HA -0.181 4.462 4.640 0.005 0.000 0.242 151 D C 0.570 176.822 176.300 -0.080 0.000 1.123 151 D CA 0.862 54.785 54.000 -0.128 0.000 0.690 151 D CB -1.046 39.716 40.800 -0.064 0.000 1.059 151 D HN 0.939 nan 8.370 nan 0.000 0.429 152 N N -1.535 117.121 118.700 -0.074 0.000 2.696 152 N HA -0.204 4.538 4.740 0.005 0.000 0.254 152 N C 0.020 175.508 175.510 -0.036 0.000 0.988 152 N CA 1.219 54.242 53.050 -0.046 0.000 0.775 152 N CB -0.799 37.666 38.487 -0.036 0.000 0.933 152 N HN 0.593 nan 8.380 nan 0.000 0.539 153 A N 0.345 123.138 122.820 -0.045 0.000 3.150 153 A HA 0.348 4.671 4.320 0.005 0.000 0.328 153 A C 0.429 178.002 177.584 -0.018 0.000 1.104 153 A CA -0.631 51.388 52.037 -0.031 0.000 0.937 153 A CB 0.342 19.320 19.000 -0.037 0.000 1.073 153 A HN 0.372 nan 8.150 nan 0.000 0.497 154 L N 1.085 122.307 121.223 -0.001 0.000 3.458 154 L HA -0.165 4.178 4.340 0.005 0.000 0.379 154 L C 0.592 177.482 176.870 0.033 0.000 0.997 154 L CA 1.169 56.022 54.840 0.022 0.000 0.823 154 L CB -0.883 41.185 42.059 0.014 0.000 1.312 154 L HN 0.801 nan 8.230 nan 0.000 0.660 155 Q N 2.992 122.833 119.800 0.069 0.000 2.407 155 Q HA 0.581 4.924 4.340 0.005 0.000 0.214 155 Q C -0.281 175.766 176.000 0.079 0.000 1.043 155 Q CA 0.107 55.952 55.803 0.071 0.000 0.983 155 Q CB 1.197 30.000 28.738 0.110 0.000 1.211 155 Q HN 0.719 nan 8.270 nan 0.000 0.564 156 S N -0.946 114.791 115.700 0.062 0.000 2.604 156 S HA 0.485 4.957 4.470 0.005 0.000 0.296 156 S C -0.274 174.353 174.600 0.044 0.000 1.097 156 S CA 0.243 58.478 58.200 0.059 0.000 0.883 156 S CB 0.454 63.679 63.200 0.043 0.000 1.081 156 S HN 1.275 nan 8.310 nan 0.000 0.448 157 G N 3.254 112.083 108.800 0.047 0.000 2.155 157 G HA2 -0.245 3.718 3.960 0.005 0.000 0.257 157 G HA3 -0.245 3.718 3.960 0.005 0.000 0.257 157 G C 0.042 174.958 174.900 0.027 0.000 0.983 157 G CA 0.642 45.763 45.100 0.035 0.000 0.676 157 G HN 1.526 nan 8.290 nan 0.000 0.528 158 N N -0.509 118.206 118.700 0.026 0.000 2.466 158 N HA 0.336 5.079 4.740 0.005 0.000 0.272 158 N C -0.104 175.396 175.510 -0.016 0.000 1.455 158 N CA 0.493 53.541 53.050 -0.003 0.000 0.875 158 N CB 0.212 38.685 38.487 -0.025 0.000 1.372 158 N HN 0.848 nan 8.380 nan 0.000 0.492 159 S N -0.832 114.891 115.700 0.039 0.000 2.549 159 S HA 0.618 5.091 4.470 0.005 0.000 0.280 159 S C -0.892 173.766 174.600 0.098 0.000 1.109 159 S CA -0.701 57.543 58.200 0.073 0.000 0.905 159 S CB 2.489 65.820 63.200 0.218 0.000 1.081 159 S HN 0.135 nan 8.310 nan 0.000 0.477 160 Q N 0.515 120.376 119.800 0.102 0.000 2.375 160 Q HA 0.540 4.883 4.340 0.005 0.000 0.271 160 Q C -1.139 174.932 176.000 0.117 0.000 1.074 160 Q CA -0.568 55.288 55.803 0.089 0.000 0.808 160 Q CB 2.432 31.203 28.738 0.056 0.000 1.327 160 Q HN 0.745 nan 8.270 nan 0.000 0.441 161 E N 0.493 120.753 120.200 0.100 0.000 2.263 161 E HA 0.643 4.996 4.350 0.005 0.000 0.264 161 E C -1.226 175.424 176.600 0.084 0.000 0.923 161 E CA -0.730 55.733 56.400 0.105 0.000 0.802 161 E CB 2.270 32.027 29.700 0.095 0.000 1.228 161 E HN 0.367 nan 8.360 nan 0.000 0.417 162 S N 1.036 116.791 115.700 0.092 0.000 2.572 162 S HA 0.474 4.947 4.470 0.005 0.000 0.274 162 S C -1.337 173.319 174.600 0.094 0.000 1.150 162 S CA -0.666 57.581 58.200 0.078 0.000 0.944 162 S CB 1.150 64.390 63.200 0.066 0.000 1.071 162 S HN 0.231 nan 8.310 nan 0.000 0.479 163 V N 3.951 123.915 119.914 0.084 0.000 2.513 163 V HA 0.629 4.751 4.120 0.005 0.000 0.299 163 V C 0.968 177.120 176.094 0.096 0.000 1.035 163 V CA -0.575 61.782 62.300 0.096 0.000 0.889 163 V CB 1.612 33.471 31.823 0.059 0.000 0.988 163 V HN 1.049 nan 8.190 nan 0.000 0.440 164 T N 0.832 115.458 114.554 0.120 0.000 2.754 164 T HA 0.376 4.729 4.350 0.005 0.000 0.286 164 T C -0.006 174.809 174.700 0.191 0.000 0.997 164 T CA -0.611 61.560 62.100 0.117 0.000 0.982 164 T CB 0.914 69.831 68.868 0.081 0.000 1.027 164 T HN 0.584 nan 8.240 nan 0.000 0.529 165 E N 0.587 120.865 120.200 0.130 0.000 2.349 165 E HA 0.124 4.477 4.350 0.005 0.000 0.262 165 E C 0.098 176.714 176.600 0.026 0.000 1.088 165 E CA -0.395 56.089 56.400 0.139 0.000 0.899 165 E CB 0.802 30.546 29.700 0.072 0.000 1.044 165 E HN 0.745 nan 8.360 nan 0.000 0.420 166 Q N 2.051 121.794 119.800 -0.095 0.000 2.262 166 Q HA -0.116 4.227 4.340 0.005 0.000 0.298 166 Q C -0.051 175.777 176.000 -0.288 0.000 1.083 166 Q CA 0.323 55.819 55.803 -0.511 0.000 0.962 166 Q CB 0.415 28.897 28.738 -0.426 0.000 1.104 166 Q HN 0.361 nan 8.270 nan 0.000 0.376 167 D N 2.168 122.388 120.400 -0.300 0.000 2.414 167 D HA -0.048 4.595 4.640 0.005 0.000 0.242 167 D C 0.307 176.508 176.300 -0.164 0.000 1.129 167 D CA 0.417 54.310 54.000 -0.179 0.000 0.885 167 D CB 0.983 41.688 40.800 -0.158 0.000 1.198 167 D HN 0.721 nan 8.370 nan 0.000 0.437 168 S N 3.087 118.721 115.700 -0.111 0.000 2.522 168 S HA -0.040 4.432 4.470 0.005 0.000 0.227 168 S C 1.457 176.000 174.600 -0.094 0.000 0.986 168 S CA 0.265 58.406 58.200 -0.098 0.000 0.929 168 S CB 0.335 63.498 63.200 -0.062 0.000 0.769 168 S HN 0.464 nan 8.310 nan 0.000 0.529 169 K N 1.663 122.010 120.400 -0.089 0.000 2.020 169 K HA -0.001 4.322 4.320 0.005 0.000 0.206 169 K C 1.038 177.581 176.600 -0.096 0.000 1.038 169 K CA 1.478 57.720 56.287 -0.076 0.000 0.947 169 K CB -0.087 32.378 32.500 -0.058 0.000 0.744 169 K HN 0.513 nan 8.250 nan 0.000 0.442 170 D N -1.334 119.000 120.400 -0.110 0.000 2.440 170 D HA 0.100 4.742 4.640 0.005 0.000 0.216 170 D C -0.415 175.775 176.300 -0.183 0.000 1.150 170 D CA -0.142 53.784 54.000 -0.124 0.000 0.832 170 D CB 0.737 41.483 40.800 -0.089 0.000 0.992 170 D HN -0.066 nan 8.370 nan 0.000 0.502 171 S N -0.890 114.675 115.700 -0.226 0.000 3.561 171 S HA -0.184 4.289 4.470 0.005 0.000 0.318 171 S C 0.608 174.991 174.600 -0.361 0.000 1.181 171 S CA 1.101 59.111 58.200 -0.316 0.000 0.916 171 S CB -2.512 60.472 63.200 -0.361 0.000 0.966 171 S HN 0.841 nan 8.310 nan 0.000 0.550 172 T N -1.794 112.577 114.554 -0.306 0.000 2.889 172 T HA 0.806 5.159 4.350 0.005 0.000 0.278 172 T C -0.364 174.046 174.700 -0.483 0.000 0.995 172 T CA -0.662 61.282 62.100 -0.259 0.000 0.966 172 T CB 1.079 69.877 68.868 -0.117 0.000 1.237 172 T HN 0.155 nan 8.240 nan 0.000 0.591 173 Y N -1.149 118.904 120.300 -0.412 0.000 2.602 173 Y HA 0.690 5.243 4.550 0.005 0.000 0.342 173 Y C 0.255 175.738 175.900 -0.695 0.000 1.029 173 Y CA -0.905 56.858 58.100 -0.562 0.000 1.080 173 Y CB 2.711 40.719 38.460 -0.754 0.000 1.284 173 Y HN 0.754 nan 8.280 nan 0.000 0.485 174 S N 1.607 117.222 115.700 -0.143 0.000 2.548 174 S HA 0.758 5.231 4.470 0.005 0.000 0.286 174 S C -1.780 172.951 174.600 0.219 0.000 1.098 174 S CA -0.736 57.510 58.200 0.076 0.000 0.930 174 S CB 1.780 65.032 63.200 0.086 0.000 1.070 174 S HN 0.571 nan 8.310 nan 0.000 0.480 175 L N 1.869 123.309 121.223 0.361 0.000 2.434 175 L HA 0.846 5.189 4.340 0.005 0.000 0.260 175 L C -1.033 175.967 176.870 0.215 0.000 0.983 175 L CA -0.214 54.801 54.840 0.292 0.000 0.820 175 L CB 2.112 44.391 42.059 0.367 0.000 1.361 175 L HN 0.698 nan 8.230 nan 0.000 0.410 176 S N 2.374 118.175 115.700 0.167 0.000 2.521 176 S HA 0.721 5.194 4.470 0.005 0.000 0.295 176 S C -1.204 173.496 174.600 0.168 0.000 1.098 176 S CA -0.391 57.906 58.200 0.161 0.000 0.999 176 S CB 1.905 65.178 63.200 0.122 0.000 1.034 176 S HN 0.715 nan 8.310 nan 0.000 0.483 177 S N 2.360 118.193 115.700 0.222 0.000 2.513 177 S HA 0.750 5.222 4.470 0.005 0.000 0.299 177 S C -1.059 173.775 174.600 0.389 0.000 1.087 177 S CA -0.348 58.028 58.200 0.293 0.000 1.012 177 S CB 1.620 64.987 63.200 0.279 0.000 1.044 177 S HN 0.799 nan 8.310 nan 0.000 0.485 178 T N 4.243 118.972 114.554 0.292 0.000 2.840 178 T HA 0.474 4.827 4.350 0.005 0.000 0.287 178 T C -1.134 173.539 174.700 -0.046 0.000 0.991 178 T CA -0.348 61.839 62.100 0.145 0.000 0.964 178 T CB 1.000 69.899 68.868 0.052 0.000 0.954 178 T HN 0.511 nan 8.240 nan 0.000 0.438 179 L N 4.343 125.333 121.223 -0.389 0.000 2.282 179 L HA 0.683 5.026 4.340 0.005 0.000 0.288 179 L C -0.357 176.295 176.870 -0.362 0.000 1.033 179 L CA 0.200 54.645 54.840 -0.658 0.000 0.807 179 L CB 1.280 42.386 42.059 -1.588 0.000 1.209 179 L HN 0.579 nan 8.230 nan 0.000 0.423 180 T N 6.292 120.708 114.554 -0.229 0.000 2.809 180 T HA 0.612 4.965 4.350 0.005 0.000 0.284 180 T C -0.343 174.293 174.700 -0.107 0.000 0.992 180 T CA -0.395 61.614 62.100 -0.153 0.000 0.957 180 T CB 0.906 69.715 68.868 -0.097 0.000 0.942 180 T HN 0.451 nan 8.240 nan 0.000 0.439 181 L N 2.034 123.202 121.223 -0.092 0.000 2.301 181 L HA 0.667 5.009 4.340 0.005 0.000 0.264 181 L C 0.678 177.543 176.870 -0.008 0.000 1.016 181 L CA -1.141 53.687 54.840 -0.020 0.000 0.821 181 L CB 2.234 44.321 42.059 0.046 0.000 1.346 181 L HN 0.738 nan 8.230 nan 0.000 0.429 182 S N -0.316 115.404 115.700 0.033 0.000 2.601 182 S HA 0.157 4.629 4.470 0.005 0.000 0.271 182 S C 0.771 175.422 174.600 0.084 0.000 1.305 182 S CA -0.498 57.725 58.200 0.039 0.000 1.022 182 S CB 1.487 64.712 63.200 0.040 0.000 0.940 182 S HN 0.724 nan 8.310 nan 0.000 0.525 183 K N 1.400 121.842 120.400 0.070 0.000 2.063 183 K HA -0.168 4.155 4.320 0.005 0.000 0.208 183 K C 2.192 178.877 176.600 0.142 0.000 1.048 183 K CA 1.434 57.790 56.287 0.114 0.000 0.928 183 K CB -0.913 31.631 32.500 0.073 0.000 0.713 183 K HN 0.783 nan 8.250 nan 0.000 0.442 184 A N 1.868 124.747 122.820 0.099 0.000 1.842 184 A HA -0.275 4.048 4.320 0.005 0.000 0.217 184 A C 1.708 179.366 177.584 0.123 0.000 1.206 184 A CA 2.406 54.496 52.037 0.089 0.000 0.630 184 A CB -1.126 17.913 19.000 0.065 0.000 0.839 184 A HN 0.476 nan 8.150 nan 0.000 0.447 185 D N -1.830 118.658 120.400 0.146 0.000 2.106 185 D HA -0.213 4.430 4.640 0.005 0.000 0.191 185 D C 1.734 178.223 176.300 0.317 0.000 0.997 185 D CA 1.871 56.000 54.000 0.215 0.000 0.834 185 D CB -0.551 40.355 40.800 0.177 0.000 0.956 185 D HN 0.594 nan 8.370 nan 0.000 0.448 186 Y N 1.663 122.058 120.300 0.159 0.000 2.081 186 Y HA -0.261 4.292 4.550 0.005 0.000 0.280 186 Y C 2.046 178.091 175.900 0.242 0.000 1.163 186 Y CA 1.878 60.094 58.100 0.194 0.000 1.135 186 Y CB -0.279 38.198 38.460 0.029 0.000 0.970 186 Y HN 0.026 nan 8.280 nan 0.000 0.498 187 E N 0.083 120.340 120.200 0.095 0.000 2.058 187 E HA -0.287 4.066 4.350 0.005 0.000 0.194 187 E C 2.182 178.766 176.600 -0.028 0.000 0.997 187 E CA 1.465 57.862 56.400 -0.006 0.000 0.801 187 E CB -0.290 29.442 29.700 0.053 0.000 0.746 187 E HN 0.390 nan 8.360 nan 0.000 0.450 188 K N 0.251 120.652 120.400 0.002 0.000 2.362 188 K HA -0.138 4.185 4.320 0.005 0.000 0.202 188 K C 0.025 176.432 176.600 -0.322 0.000 1.045 188 K CA 0.968 57.182 56.287 -0.122 0.000 0.936 188 K CB 0.058 32.509 32.500 -0.082 0.000 0.747 188 K HN 0.140 nan 8.250 nan 0.000 0.467 189 H N -2.041 117.003 119.070 -0.042 0.000 2.824 189 H HA 0.257 4.816 4.556 0.005 0.000 0.345 189 H C 0.519 175.763 175.328 -0.141 0.000 1.252 189 H CA -0.780 55.198 56.048 -0.117 0.000 1.246 189 H CB 1.685 31.314 29.762 -0.222 0.000 1.908 189 H HN -0.263 nan 8.280 nan 0.000 0.601 190 K N -0.007 120.347 120.400 -0.076 0.000 2.485 190 K HA 0.247 4.569 4.320 0.005 0.000 0.200 190 K C -0.662 175.847 176.600 -0.153 0.000 1.344 190 K CA 0.449 56.687 56.287 -0.081 0.000 0.948 190 K CB 1.039 33.502 32.500 -0.061 0.000 1.454 190 K HN 0.256 nan 8.250 nan 0.000 0.502 191 V N 2.795 122.542 119.914 -0.279 0.000 2.398 191 V HA 0.313 4.436 4.120 0.005 0.000 0.286 191 V C -1.191 174.609 176.094 -0.490 0.000 1.026 191 V CA -0.650 61.482 62.300 -0.279 0.000 0.868 191 V CB 0.812 32.538 31.823 -0.162 0.000 0.982 191 V HN 0.106 nan 8.190 nan 0.000 0.443 192 Y N 3.032 123.111 120.300 -0.369 0.000 2.328 192 Y HA 0.746 5.299 4.550 0.005 0.000 0.337 192 Y C 0.362 176.193 175.900 -0.115 0.000 0.966 192 Y CA -0.381 57.562 58.100 -0.261 0.000 1.136 192 Y CB 1.969 40.193 38.460 -0.395 0.000 1.170 192 Y HN 0.735 nan 8.280 nan 0.000 0.470 193 A N 1.959 124.892 122.820 0.188 0.000 2.475 193 A HA 0.645 4.968 4.320 0.005 0.000 0.301 193 A C -1.558 176.087 177.584 0.101 0.000 1.059 193 A CA -0.718 51.397 52.037 0.130 0.000 0.710 193 A CB 1.130 20.137 19.000 0.012 0.000 1.288 193 A HN 0.817 nan 8.150 nan 0.000 0.408 194 c N 1.705 120.240 118.600 -0.109 0.000 2.281 194 c HA 0.675 5.248 4.570 0.005 0.000 0.323 194 c C -0.147 173.764 174.090 -0.300 0.000 1.270 194 c CA -0.261 55.785 56.329 -0.472 0.000 1.559 194 c CB -0.480 41.694 42.510 -0.561 0.000 2.239 194 c HN 0.859 nan 8.230 nan 0.000 0.488 195 E N 4.355 124.376 120.200 -0.299 0.000 2.145 195 E HA 0.567 4.919 4.350 0.005 0.000 0.270 195 E C -1.323 175.160 176.600 -0.195 0.000 0.906 195 E CA -0.301 55.983 56.400 -0.193 0.000 0.761 195 E CB 1.555 31.176 29.700 -0.132 0.000 1.116 195 E HN 0.617 nan 8.360 nan 0.000 0.408 196 V N 3.881 123.696 119.914 -0.164 0.000 2.417 196 V HA 0.341 4.464 4.120 0.005 0.000 0.291 196 V C 0.110 176.140 176.094 -0.108 0.000 1.024 196 V CA -0.637 61.571 62.300 -0.154 0.000 0.861 196 V CB 1.653 33.372 31.823 -0.173 0.000 0.985 196 V HN 0.796 nan 8.190 nan 0.000 0.436 197 T N 1.387 115.885 114.554 -0.094 0.000 2.829 197 T HA 0.633 4.985 4.350 0.005 0.000 0.280 197 T C -0.871 173.809 174.700 -0.033 0.000 0.999 197 T CA -0.559 61.504 62.100 -0.062 0.000 0.983 197 T CB 1.437 70.267 68.868 -0.063 0.000 0.968 197 T HN 0.804 nan 8.240 nan 0.000 0.446 198 H N 2.717 121.711 119.070 -0.127 0.000 3.042 198 H HA 0.177 4.736 4.556 0.005 0.000 0.345 198 H C 0.893 176.178 175.328 -0.071 0.000 1.052 198 H CA -0.328 55.642 56.048 -0.129 0.000 1.311 198 H CB 2.439 32.096 29.762 -0.175 0.000 1.810 198 H HN 0.972 nan 8.280 nan 0.000 0.505 199 Q N 2.868 122.314 119.800 -0.591 0.000 2.325 199 Q HA -0.103 4.240 4.340 0.005 0.000 0.211 199 Q C 0.815 176.732 176.000 -0.139 0.000 0.988 199 Q CA 2.087 57.696 55.803 -0.323 0.000 0.887 199 Q CB -0.131 28.427 28.738 -0.300 0.000 0.915 199 Q HN 0.716 nan 8.270 nan 0.000 0.440 200 G N 0.677 109.501 108.800 0.041 0.000 3.088 200 G HA2 0.246 4.209 3.960 0.005 0.000 0.212 200 G HA3 0.246 4.209 3.960 0.005 0.000 0.212 200 G C 0.060 175.034 174.900 0.123 0.000 1.173 200 G CA -0.350 44.852 45.100 0.170 0.000 0.779 200 G HN 0.192 nan 8.290 nan 0.000 0.540 201 L N 0.769 122.042 121.223 0.083 0.000 2.329 201 L HA 0.277 4.620 4.340 0.005 0.000 0.279 201 L C 1.446 178.319 176.870 0.006 0.000 1.014 201 L CA -0.673 54.190 54.840 0.038 0.000 0.814 201 L CB 2.205 44.281 42.059 0.029 0.000 1.257 201 L HN 0.142 nan 8.230 nan 0.000 0.424 202 S N -0.202 115.498 115.700 -0.000 0.000 2.425 202 S HA 0.031 4.504 4.470 0.005 0.000 0.225 202 S C 0.665 175.256 174.600 -0.016 0.000 1.024 202 S CA 0.290 58.484 58.200 -0.008 0.000 0.951 202 S CB 0.016 63.213 63.200 -0.006 0.000 0.796 202 S HN 0.692 nan 8.310 nan 0.000 0.498 203 S N 0.571 116.260 115.700 -0.019 0.000 2.579 203 S HA 0.691 5.163 4.470 0.005 0.000 0.272 203 S C -3.471 171.110 174.600 -0.031 0.000 1.141 203 S CA -1.580 56.604 58.200 -0.026 0.000 0.843 203 S CB 0.771 63.956 63.200 -0.025 0.000 1.122 203 S HN -0.008 nan 8.310 nan 0.000 0.468 204 P HA 0.200 nan 4.420 nan 0.000 0.266 204 P C -0.915 176.352 177.300 -0.055 0.000 1.186 204 P CA -0.289 62.781 63.100 -0.051 0.000 0.767 204 P CB 0.269 31.935 31.700 -0.056 0.000 0.820 205 V N 2.988 122.860 119.914 -0.069 0.000 2.532 205 V HA 0.452 4.575 4.120 0.005 0.000 0.295 205 V C 0.252 176.292 176.094 -0.091 0.000 1.041 205 V CA -0.032 62.221 62.300 -0.077 0.000 0.926 205 V CB 1.926 33.697 31.823 -0.087 0.000 0.992 205 V HN 0.575 nan 8.190 nan 0.000 0.457 206 T N 4.759 119.265 114.554 -0.081 0.000 2.886 206 T HA 0.552 4.905 4.350 0.005 0.000 0.292 206 T C -0.830 173.829 174.700 -0.069 0.000 1.012 206 T CA -0.882 61.170 62.100 -0.081 0.000 0.982 206 T CB 1.539 70.369 68.868 -0.064 0.000 1.018 206 T HN 0.452 nan 8.240 nan 0.000 0.451 207 K N 2.114 122.475 120.400 -0.065 0.000 2.427 207 K HA 0.793 5.116 4.320 0.005 0.000 0.252 207 K C -0.793 175.825 176.600 0.030 0.000 0.931 207 K CA -0.741 55.529 56.287 -0.028 0.000 0.793 207 K CB 2.357 34.827 32.500 -0.051 0.000 1.211 207 K HN 0.886 nan 8.250 nan 0.000 0.426 208 S N 0.918 116.661 115.700 0.072 0.000 2.615 208 S HA 0.793 5.265 4.470 0.005 0.000 0.269 208 S C -1.020 173.683 174.600 0.171 0.000 1.161 208 S CA -1.004 57.251 58.200 0.091 0.000 0.817 208 S CB 1.250 64.450 63.200 -0.001 0.000 1.131 208 S HN 0.524 nan 8.310 nan 0.000 0.467 209 F N -1.013 119.027 119.950 0.150 0.000 2.662 209 F HA 0.767 5.297 4.527 0.005 0.000 0.312 209 F C -1.355 174.541 175.800 0.161 0.000 1.113 209 F CA -1.081 56.996 58.000 0.129 0.000 0.951 209 F CB 0.854 39.928 39.000 0.124 0.000 1.344 209 F HN 0.505 nan 8.300 nan 0.000 0.462 210 N N 1.475 120.329 118.700 0.256 0.000 2.443 210 N HA 0.340 5.083 4.740 0.005 0.000 0.295 210 N C -0.716 174.998 175.510 0.340 0.000 1.076 210 N CA -0.748 52.393 53.050 0.152 0.000 0.919 210 N CB 1.727 40.280 38.487 0.110 0.000 1.176 210 N HN 0.564 nan 8.380 nan 0.000 0.487 211 R N 0.773 121.434 120.500 0.268 0.000 2.566 211 R HA 0.113 4.456 4.340 0.005 0.000 0.273 211 R C 1.233 177.653 176.300 0.201 0.000 0.981 211 R CA 1.308 57.575 56.100 0.279 0.000 1.091 211 R CB -0.054 30.273 30.300 0.044 0.000 0.924 211 R HN 0.914 nan 8.270 nan 0.000 0.411 212 G N 2.217 111.135 108.800 0.198 0.000 3.692 212 G HA2 -0.313 3.650 3.960 0.005 0.000 0.265 212 G HA3 -0.313 3.650 3.960 0.005 0.000 0.265 212 G C -0.653 174.322 174.900 0.125 0.000 1.733 212 G CA -0.015 45.162 45.100 0.129 0.000 1.144 212 G HN 0.740 nan 8.290 nan 0.000 0.602 213 E N 1.619 121.889 120.200 0.116 0.000 3.024 213 E HA 0.229 4.582 4.350 0.005 0.000 0.224 213 E C 0.172 176.837 176.600 0.107 0.000 1.135 213 E CA 1.032 57.491 56.400 0.099 0.000 0.934 213 E CB -0.624 29.133 29.700 0.095 0.000 0.977 213 E HN 0.741 nan 8.360 nan 0.000 0.537 214 C N 0.000 119.340 119.300 0.067 0.000 2.653 214 C HA 0.000 4.463 4.460 0.005 0.000 0.325 214 C CA 0.000 59.037 59.018 0.032 0.000 1.963 214 C CB 0.000 27.735 27.740 -0.008 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568