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 1jnh_1_C DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSSGAIT TSHYANWIQE KPDHLFTGLI DATA SEQUENCE SGTNNRAPGV PARFSGSLIG DKAALTITGA QTEDEAIYIc ALWFSNQFIF DATA SEQUENCE GSGTKVTVXX XKSSPSVTLF PPSSEELETN KATLVcTITD FYPGVVTVDW DATA SEQUENCE KVDGTPVTQG METTQPSKQS NNKYMASSYL TLTARAWERH SSYScQVTHE DATA SEQUENCE GHTVEKSLSA A 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.878 176.000 -0.204 0.000 1.003 1 Q CA 0.000 55.700 55.803 -0.172 0.000 1.022 1 Q CB 0.000 28.645 28.738 -0.154 0.000 1.108 2 A N 1.079 123.681 122.820 -0.363 0.000 2.396 2 A HA 0.472 4.792 4.320 -0.000 0.000 0.279 2 A C -0.215 177.258 177.584 -0.186 0.000 1.165 2 A CA -0.204 51.630 52.037 -0.338 0.000 0.824 2 A CB 0.021 18.658 19.000 -0.605 0.000 1.100 2 A HN 0.305 nan 8.150 nan 0.000 0.516 3 V N 5.456 125.327 119.914 -0.072 0.000 2.372 3 V HA 0.109 4.229 4.120 -0.000 0.000 0.261 3 V C 0.505 176.626 176.094 0.045 0.000 1.055 3 V CA -0.257 62.045 62.300 0.004 0.000 0.930 3 V CB 0.589 32.419 31.823 0.011 0.000 1.031 3 V HN 0.629 nan 8.190 nan 0.000 0.479 4 V N 5.340 125.314 119.914 0.101 0.000 2.924 4 V HA 0.503 4.623 4.120 -0.000 0.000 0.305 4 V C 0.670 176.828 176.094 0.107 0.000 1.073 4 V CA 0.071 62.445 62.300 0.125 0.000 1.098 4 V CB 1.505 33.432 31.823 0.172 0.000 1.000 4 V HN 1.040 nan 8.190 nan 0.000 0.484 5 T N 1.481 116.095 114.554 0.100 0.000 2.864 5 T HA 0.818 5.168 4.350 -0.000 0.000 0.299 5 T C -1.040 173.731 174.700 0.118 0.000 1.166 5 T CA -0.871 61.290 62.100 0.100 0.000 1.007 5 T CB 2.380 71.294 68.868 0.077 0.000 1.219 5 T HN 0.858 nan 8.240 nan 0.000 0.506 6 Q N -0.550 119.325 119.800 0.125 0.000 2.804 6 Q HA 0.487 4.827 4.340 -0.000 0.000 0.302 6 Q C -1.753 174.321 176.000 0.125 0.000 0.885 6 Q CA -1.280 54.611 55.803 0.147 0.000 0.759 6 Q CB 0.670 29.536 28.738 0.213 0.000 1.465 6 Q HN 0.597 nan 8.270 nan 0.000 0.432 7 E N 1.193 121.466 120.200 0.123 0.000 2.480 7 E HA -0.021 4.329 4.350 -0.000 0.000 0.258 7 E C 0.628 177.288 176.600 0.099 0.000 0.984 7 E CA 0.832 57.291 56.400 0.098 0.000 0.930 7 E CB 0.659 30.413 29.700 0.089 0.000 0.936 7 E HN 0.668 nan 8.360 nan 0.000 0.466 8 S N 2.722 118.469 115.700 0.078 0.000 2.368 8 S HA 0.008 4.478 4.470 -0.000 0.000 0.225 8 S C 0.791 175.431 174.600 0.067 0.000 1.030 8 S CA 0.392 58.635 58.200 0.071 0.000 0.999 8 S CB 0.096 63.329 63.200 0.055 0.000 0.844 8 S HN 0.654 nan 8.310 nan 0.000 0.459 9 A N -0.105 122.752 122.820 0.062 0.000 2.573 9 A HA 0.674 4.994 4.320 -0.000 0.000 0.299 9 A C -1.041 176.573 177.584 0.051 0.000 1.060 9 A CA -0.936 51.134 52.037 0.056 0.000 0.736 9 A CB 0.523 19.546 19.000 0.038 0.000 1.280 9 A HN 0.301 nan 8.150 nan 0.000 0.401 10 L N 0.330 121.587 121.223 0.056 0.000 2.211 10 L HA 0.918 5.258 4.340 -0.000 0.000 0.259 10 L C -0.091 176.802 176.870 0.039 0.000 1.031 10 L CA -0.984 53.884 54.840 0.047 0.000 0.877 10 L CB 2.536 44.628 42.059 0.054 0.000 1.457 10 L HN 0.780 nan 8.230 nan 0.000 0.466 11 T N -0.869 113.703 114.554 0.030 0.000 2.932 11 T HA 0.577 4.927 4.350 -0.000 0.000 0.318 11 T C -0.858 173.854 174.700 0.020 0.000 1.265 11 T CA -0.513 61.602 62.100 0.024 0.000 1.036 11 T CB 2.327 71.203 68.868 0.013 0.000 1.209 11 T HN 0.745 nan 8.240 nan 0.000 0.484 12 T N 0.395 114.961 114.554 0.021 0.000 2.693 12 T HA 0.744 5.094 4.350 -0.000 0.000 0.304 12 T C -1.564 173.145 174.700 0.014 0.000 1.471 12 T CA -0.274 61.833 62.100 0.013 0.000 0.993 12 T CB 1.265 70.138 68.868 0.009 0.000 1.554 12 T HN 0.990 nan 8.240 nan 0.000 0.496 13 S N 1.145 116.848 115.700 0.006 0.000 2.634 13 S HA 0.873 5.343 4.470 -0.000 0.000 0.296 13 S C -3.076 171.523 174.600 -0.001 0.000 1.104 13 S CA -1.420 56.785 58.200 0.008 0.000 0.920 13 S CB 1.435 64.637 63.200 0.003 0.000 1.111 13 S HN 0.577 nan 8.310 nan 0.000 0.493 14 P HA 0.272 nan 4.420 nan 0.000 0.270 14 P C 1.285 178.572 177.300 -0.023 0.000 1.221 14 P CA 1.544 64.637 63.100 -0.011 0.000 0.788 14 P CB -0.049 31.648 31.700 -0.004 0.000 0.904 15 G N -0.644 108.134 108.800 -0.036 0.000 2.480 15 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.246 15 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.246 15 G C 0.411 175.282 174.900 -0.049 0.000 1.073 15 G CA 0.104 45.180 45.100 -0.041 0.000 0.643 15 G HN 0.572 nan 8.290 nan 0.000 0.525 16 E N 0.819 120.992 120.200 -0.044 0.000 2.447 16 E HA 0.373 4.723 4.350 -0.000 0.000 0.259 16 E C -0.175 176.384 176.600 -0.069 0.000 1.196 16 E CA 0.987 57.359 56.400 -0.046 0.000 0.995 16 E CB 0.281 29.960 29.700 -0.034 0.000 0.974 16 E HN 0.282 nan 8.360 nan 0.000 0.465 17 T N 0.697 115.213 114.554 -0.065 0.000 2.881 17 T HA 0.379 4.729 4.350 -0.000 0.000 0.291 17 T C -0.550 174.107 174.700 -0.072 0.000 0.990 17 T CA -0.477 61.573 62.100 -0.083 0.000 0.976 17 T CB 1.466 70.291 68.868 -0.071 0.000 0.970 17 T HN 0.208 nan 8.240 nan 0.000 0.438 18 V N 2.744 122.602 119.914 -0.092 0.000 3.166 18 V HA 0.884 5.004 4.120 -0.000 0.000 0.317 18 V C -0.845 175.193 176.094 -0.094 0.000 1.136 18 V CA -0.328 61.926 62.300 -0.076 0.000 1.035 18 V CB 2.525 34.310 31.823 -0.063 0.000 1.110 18 V HN 0.949 nan 8.190 nan 0.000 0.450 19 T N 3.936 118.444 114.554 -0.076 0.000 3.143 19 T HA 0.547 4.897 4.350 -0.000 0.000 0.312 19 T C -1.216 173.444 174.700 -0.067 0.000 0.986 19 T CA -0.202 61.849 62.100 -0.082 0.000 1.024 19 T CB 1.077 69.920 68.868 -0.041 0.000 1.030 19 T HN 0.395 nan 8.240 nan 0.000 0.448 20 L N 3.100 124.245 121.223 -0.129 0.000 2.344 20 L HA 0.828 5.168 4.340 -0.000 0.000 0.272 20 L C 0.941 177.840 176.870 0.048 0.000 1.035 20 L CA -0.416 54.383 54.840 -0.068 0.000 0.807 20 L CB 1.592 43.543 42.059 -0.179 0.000 1.237 20 L HN 0.793 nan 8.230 nan 0.000 0.442 21 T N -2.279 112.377 114.554 0.169 0.000 2.916 21 T HA 0.641 4.991 4.350 -0.000 0.000 0.292 21 T C -0.992 173.902 174.700 0.323 0.000 1.064 21 T CA -0.763 61.485 62.100 0.246 0.000 1.011 21 T CB 1.639 70.592 68.868 0.141 0.000 1.152 21 T HN 0.611 nan 8.240 nan 0.000 0.510 22 c N 2.741 121.493 118.600 0.254 0.000 2.432 22 c HA 0.791 5.361 4.570 -0.000 0.000 0.334 22 c C -0.379 173.747 174.090 0.060 0.000 1.155 22 c CA -0.703 55.711 56.329 0.141 0.000 1.335 22 c CB -0.093 42.410 42.510 -0.011 0.000 1.964 22 c HN 1.184 nan 8.230 nan 0.000 0.444 23 R N 3.527 124.064 120.500 0.060 0.000 2.494 23 R HA 0.694 5.034 4.340 -0.000 0.000 0.305 23 R C -0.675 175.647 176.300 0.036 0.000 0.959 23 R CA -0.201 55.919 56.100 0.033 0.000 0.864 23 R CB 1.577 31.902 30.300 0.042 0.000 1.159 23 R HN 0.539 nan 8.270 nan 0.000 0.446 24 S N 1.847 117.553 115.700 0.011 0.000 2.416 24 S HA 0.021 4.491 4.470 -0.000 0.000 0.287 24 S C 0.325 174.939 174.600 0.024 0.000 1.139 24 S CA -0.582 57.649 58.200 0.051 0.000 1.058 24 S CB 0.840 64.059 63.200 0.032 0.000 0.967 24 S HN 0.690 nan 8.310 nan 0.000 0.495 25 S N 4.017 119.725 115.700 0.014 0.000 3.613 25 S HA 0.152 4.622 4.470 -0.000 0.000 0.220 25 S C 0.982 175.566 174.600 -0.028 0.000 1.261 25 S CA 0.361 58.557 58.200 -0.007 0.000 1.143 25 S CB -1.111 62.082 63.200 -0.011 0.000 1.315 25 S HN 0.896 nan 8.310 nan 0.000 0.450 26 S N -0.635 115.057 115.700 -0.013 0.000 2.302 26 S HA 0.465 4.935 4.470 -0.000 0.000 0.258 26 S C 0.489 175.096 174.600 0.011 0.000 0.957 26 S CA 0.059 58.250 58.200 -0.015 0.000 1.330 26 S CB 0.175 63.351 63.200 -0.040 0.000 0.982 26 S HN 1.052 nan 8.310 nan 0.000 0.459 27 G N 0.831 109.645 108.800 0.023 0.000 2.340 27 G HA2 0.598 4.558 3.960 -0.000 0.000 0.298 27 G HA3 0.598 4.558 3.960 -0.000 0.000 0.298 27 G C -0.625 174.282 174.900 0.012 0.000 1.498 27 G CA -0.259 44.857 45.100 0.026 0.000 0.847 27 G HN 1.171 nan 8.290 nan 0.000 0.594 28 A N -0.023 122.803 122.820 0.009 0.000 2.598 28 A HA 0.389 4.709 4.320 -0.000 0.000 0.239 28 A C 0.551 178.109 177.584 -0.044 0.000 1.032 28 A CA 0.487 52.518 52.037 -0.009 0.000 0.760 28 A CB -0.372 18.633 19.000 0.008 0.000 0.946 28 A HN 0.980 nan 8.150 nan 0.000 0.512 29 I N 2.510 123.007 120.570 -0.122 0.000 2.638 29 I HA 0.452 4.622 4.170 -0.000 0.000 0.286 29 I C 1.171 177.252 176.117 -0.060 0.000 1.088 29 I CA 1.021 62.163 61.300 -0.262 0.000 1.397 29 I CB 1.270 39.112 38.000 -0.263 0.000 1.414 29 I HN 0.871 nan 8.210 nan 0.000 0.566 30 T N -0.956 113.630 114.554 0.054 0.000 2.681 30 T HA 0.185 4.535 4.350 -0.000 0.000 0.296 30 T C 0.688 175.379 174.700 -0.014 0.000 1.157 30 T CA -0.188 61.934 62.100 0.037 0.000 1.025 30 T CB 0.899 69.791 68.868 0.042 0.000 1.441 30 T HN 0.486 nan 8.240 nan 0.000 0.504 31 T N 0.809 115.317 114.554 -0.076 0.000 2.822 31 T HA -0.171 4.179 4.350 -0.000 0.000 0.270 31 T C 1.980 176.406 174.700 -0.456 0.000 1.064 31 T CA 2.667 64.664 62.100 -0.172 0.000 1.131 31 T CB -1.156 67.644 68.868 -0.113 0.000 0.858 31 T HN 0.815 nan 8.240 nan 0.000 0.483 32 S N -0.325 115.153 115.700 -0.370 0.000 2.419 32 S HA -0.148 4.322 4.470 -0.000 0.000 0.233 32 S C 1.565 175.736 174.600 -0.716 0.000 1.016 32 S CA 1.368 59.227 58.200 -0.568 0.000 0.974 32 S CB -0.661 62.357 63.200 -0.303 0.000 0.786 32 S HN 0.766 nan 8.310 nan 0.000 0.492 33 H N 0.029 118.860 119.070 -0.397 0.000 2.539 33 H HA 0.275 4.831 4.556 -0.000 0.000 0.267 33 H C -0.370 174.954 175.328 -0.007 0.000 0.982 33 H CA -0.090 55.838 56.048 -0.200 0.000 1.146 33 H CB -0.677 28.949 29.762 -0.228 0.000 1.382 33 H HN 0.461 nan 8.280 nan 0.000 0.577 34 Y N -0.526 119.818 120.300 0.074 0.000 3.027 34 Y HA -0.296 4.254 4.550 -0.000 0.000 0.216 34 Y C 1.156 177.095 175.900 0.065 0.000 1.149 34 Y CA -0.181 57.942 58.100 0.039 0.000 1.127 34 Y CB -2.500 35.951 38.460 -0.015 0.000 1.244 34 Y HN 0.344 nan 8.280 nan 0.000 0.565 35 A N 0.366 123.235 122.820 0.082 0.000 2.632 35 A HA 0.103 4.423 4.320 -0.000 0.000 0.229 35 A C 0.497 177.946 177.584 -0.226 0.000 1.047 35 A CA 0.776 52.749 52.037 -0.107 0.000 0.754 35 A CB 0.096 18.919 19.000 -0.295 0.000 0.969 35 A HN 0.628 nan 8.150 nan 0.000 0.509 36 N N -0.322 118.138 118.700 -0.399 0.000 2.319 36 N HA 0.607 5.347 4.740 -0.000 0.000 0.305 36 N C -1.639 173.597 175.510 -0.457 0.000 1.103 36 N CA -0.343 52.471 53.050 -0.394 0.000 0.815 36 N CB 1.114 39.295 38.487 -0.509 0.000 1.288 36 N HN 0.688 nan 8.380 nan 0.000 0.493 37 W N 3.286 124.568 121.300 -0.030 0.000 2.362 37 W HA 0.555 5.215 4.660 0.000 0.000 0.316 37 W C -0.681 175.854 176.519 0.027 0.000 1.024 37 W CA -0.556 56.795 57.345 0.011 0.000 1.270 37 W CB 0.830 30.282 29.460 -0.014 0.000 1.273 37 W HN 0.151 nan 8.180 nan 0.000 0.424 38 I N 2.715 123.513 120.570 0.380 0.000 2.441 38 I HA 0.299 4.469 4.170 -0.000 0.000 0.295 38 I C -0.124 176.184 176.117 0.319 0.000 0.994 38 I CA -1.112 60.346 61.300 0.263 0.000 1.144 38 I CB 1.876 39.970 38.000 0.156 0.000 1.314 38 I HN 0.294 nan 8.210 nan 0.000 0.445 39 Q N 5.746 125.681 119.800 0.225 0.000 2.333 39 Q HA 0.285 4.625 4.340 -0.000 0.000 0.265 39 Q C -0.925 175.105 176.000 0.049 0.000 0.989 39 Q CA -0.571 55.276 55.803 0.074 0.000 0.842 39 Q CB 1.628 30.395 28.738 0.049 0.000 1.262 39 Q HN 0.636 nan 8.270 nan 0.000 0.451 40 E N 4.733 124.911 120.200 -0.037 0.000 2.081 40 E HA 0.243 4.593 4.350 -0.000 0.000 0.276 40 E C -1.116 175.363 176.600 -0.202 0.000 0.950 40 E CA -0.421 55.914 56.400 -0.108 0.000 0.776 40 E CB 0.827 30.531 29.700 0.006 0.000 1.094 40 E HN 0.400 nan 8.360 nan 0.000 0.402 41 K N 4.778 125.043 120.400 -0.225 0.000 2.123 41 K HA 0.356 4.676 4.320 -0.000 0.000 0.259 41 K C -2.450 174.014 176.600 -0.227 0.000 0.960 41 K CA -2.190 53.988 56.287 -0.183 0.000 0.872 41 K CB 1.346 33.766 32.500 -0.134 0.000 1.079 41 K HN 0.402 nan 8.250 nan 0.000 0.440 42 P HA -0.221 nan 4.420 nan 0.000 0.264 42 P C -0.795 176.347 177.300 -0.263 0.000 1.156 42 P CA 1.062 64.041 63.100 -0.202 0.000 0.756 42 P CB 0.230 31.853 31.700 -0.128 0.000 0.764 43 D N 1.603 121.781 120.400 -0.370 0.000 2.956 43 D HA -0.140 4.500 4.640 -0.000 0.000 0.223 43 D C -0.506 175.552 176.300 -0.404 0.000 1.102 43 D CA 0.393 54.153 54.000 -0.400 0.000 0.797 43 D CB -1.660 39.018 40.800 -0.204 0.000 1.094 43 D HN 0.684 nan 8.370 nan 0.000 0.438 44 H N -2.201 116.677 119.070 -0.319 0.000 2.604 44 H HA -0.206 4.350 4.556 0.000 0.000 0.324 44 H C -0.112 174.858 175.328 -0.596 0.000 1.068 44 H CA 0.540 56.250 56.048 -0.563 0.000 1.091 44 H CB -1.381 28.216 29.762 -0.275 0.000 1.611 44 H HN 0.160 nan 8.280 nan 0.000 0.387 45 L N 2.684 123.561 121.223 -0.577 0.000 2.337 45 L HA 0.359 4.699 4.340 -0.000 0.000 0.269 45 L C -0.150 176.498 176.870 -0.371 0.000 1.018 45 L CA -0.056 54.579 54.840 -0.342 0.000 0.876 45 L CB 0.194 42.125 42.059 -0.213 0.000 1.236 45 L HN 0.200 nan 8.230 nan 0.000 0.436 46 F N 1.637 121.585 119.950 -0.004 0.000 2.408 46 F HA 0.569 5.096 4.527 0.000 0.000 0.344 46 F C 0.781 176.575 175.800 -0.011 0.000 1.112 46 F CA -0.402 57.590 58.000 -0.012 0.000 1.096 46 F CB 1.716 40.706 39.000 -0.017 0.000 1.129 46 F HN 0.195 nan 8.300 nan 0.000 0.486 47 T N 2.326 116.995 114.554 0.190 0.000 2.949 47 T HA 0.395 4.745 4.350 -0.000 0.000 0.300 47 T C 0.013 174.768 174.700 0.091 0.000 0.988 47 T CA -0.812 61.347 62.100 0.099 0.000 0.993 47 T CB 1.309 70.204 68.868 0.044 0.000 0.984 47 T HN 0.821 nan 8.240 nan 0.000 0.442 48 G N 2.421 111.262 108.800 0.068 0.000 2.403 48 G HA2 0.476 4.436 3.960 -0.000 0.000 0.259 48 G HA3 0.476 4.436 3.960 -0.000 0.000 0.259 48 G C 0.355 175.278 174.900 0.038 0.000 1.244 48 G CA -0.348 44.787 45.100 0.059 0.000 0.849 48 G HN 0.537 nan 8.290 nan 0.000 0.532 49 L N 2.551 123.807 121.223 0.055 0.000 2.416 49 L HA 0.381 4.721 4.340 -0.000 0.000 0.188 49 L C 0.952 177.868 176.870 0.076 0.000 1.145 49 L CA 0.703 55.538 54.840 -0.008 0.000 0.826 49 L CB -0.419 41.540 42.059 -0.167 0.000 1.064 49 L HN 0.330 nan 8.230 nan 0.000 0.490 50 I N -0.377 120.311 120.570 0.196 0.000 2.493 50 I HA 0.441 4.611 4.170 -0.000 0.000 0.298 50 I C -0.212 175.987 176.117 0.137 0.000 0.998 50 I CA -0.309 61.124 61.300 0.221 0.000 1.137 50 I CB 1.444 39.693 38.000 0.415 0.000 1.310 50 I HN 0.255 nan 8.210 nan 0.000 0.445 51 S N 1.523 117.272 115.700 0.081 0.000 2.549 51 S HA 0.728 5.198 4.470 -0.000 0.000 0.280 51 S C 0.208 174.847 174.600 0.065 0.000 1.109 51 S CA -0.174 58.043 58.200 0.028 0.000 0.905 51 S CB 1.907 65.107 63.200 0.000 0.000 1.081 51 S HN 1.343 nan 8.310 nan 0.000 0.477 52 G N 1.213 110.074 108.800 0.101 0.000 2.272 52 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.280 52 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.280 52 G C 0.663 175.638 174.900 0.126 0.000 1.067 52 G CA 0.632 45.843 45.100 0.185 0.000 0.902 52 G HN 1.906 nan 8.290 nan 0.000 0.500 53 T N -2.104 112.493 114.554 0.072 0.000 10.222 53 T HA -0.379 3.971 4.350 -0.000 0.000 0.382 53 T C 1.330 176.093 174.700 0.104 0.000 1.698 53 T CA 2.940 65.070 62.100 0.050 0.000 2.662 53 T CB -1.281 67.602 68.868 0.025 0.000 2.712 53 T HN 2.242 nan 8.240 nan 0.000 1.066 54 N N -1.414 117.351 118.700 0.109 0.000 1.890 54 N HA 0.087 4.826 4.740 -0.000 0.000 0.221 54 N C -1.055 174.514 175.510 0.098 0.000 1.445 54 N CA -0.293 52.828 53.050 0.119 0.000 0.703 54 N CB -0.419 38.126 38.487 0.096 0.000 1.071 54 N HN 0.262 nan 8.380 nan 0.000 0.582 55 N N 1.238 119.991 118.700 0.087 0.000 2.442 55 N HA 0.152 4.892 4.740 -0.000 0.000 0.265 55 N C -0.242 175.310 175.510 0.070 0.000 1.138 55 N CA -0.295 52.796 53.050 0.068 0.000 0.956 55 N CB 0.817 39.337 38.487 0.055 0.000 1.067 55 N HN 0.205 nan 8.380 nan 0.000 0.474 56 R N 1.060 121.599 120.500 0.064 0.000 2.738 56 R HA 0.406 4.746 4.340 -0.000 0.000 0.268 56 R C -0.059 176.270 176.300 0.049 0.000 1.062 56 R CA -0.304 55.834 56.100 0.064 0.000 1.158 56 R CB 0.435 30.771 30.300 0.059 0.000 1.046 56 R HN 0.674 nan 8.270 nan 0.000 0.493 57 A N 2.762 125.610 122.820 0.047 0.000 2.282 57 A HA 0.360 4.680 4.320 -0.000 0.000 0.319 57 A C -1.795 175.807 177.584 0.031 0.000 1.121 57 A CA -1.469 50.588 52.037 0.033 0.000 0.836 57 A CB 0.440 19.457 19.000 0.028 0.000 1.146 57 A HN 0.667 nan 8.150 nan 0.000 0.494 58 P HA 0.028 nan 4.420 nan 0.000 0.296 58 P C 0.664 177.979 177.300 0.025 0.000 1.447 58 P CA 1.489 64.601 63.100 0.021 0.000 0.750 58 P CB -0.185 31.524 31.700 0.015 0.000 1.451 59 G N -1.691 107.128 108.800 0.032 0.000 4.320 59 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.150 59 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.150 59 G C -0.099 174.832 174.900 0.052 0.000 0.889 59 G CA -0.251 44.871 45.100 0.037 0.000 0.877 59 G HN 0.122 nan 8.290 nan 0.000 0.425 60 V N 3.293 123.239 119.914 0.053 0.000 2.752 60 V HA 0.140 4.259 4.120 -0.000 0.000 0.306 60 V C -1.450 174.721 176.094 0.128 0.000 1.099 60 V CA -0.157 62.190 62.300 0.079 0.000 1.240 60 V CB 0.698 32.550 31.823 0.048 0.000 0.887 60 V HN 0.165 nan 8.190 nan 0.000 0.499 61 P HA 0.109 nan 4.420 nan 0.000 0.268 61 P C 0.464 177.845 177.300 0.135 0.000 1.208 61 P CA 0.232 63.438 63.100 0.176 0.000 0.777 61 P CB 0.572 32.410 31.700 0.229 0.000 0.875 62 A N 3.637 126.496 122.820 0.065 0.000 2.019 62 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 62 A C 1.928 179.517 177.584 0.008 0.000 1.164 62 A CA 1.387 53.446 52.037 0.037 0.000 0.644 62 A CB -0.821 18.189 19.000 0.017 0.000 0.805 62 A HN 0.681 nan 8.150 nan 0.000 0.449 63 R N -2.304 118.172 120.500 -0.041 0.000 2.189 63 R HA 0.063 4.403 4.340 -0.000 0.000 0.218 63 R C -0.487 175.691 176.300 -0.204 0.000 1.074 63 R CA 0.350 56.359 56.100 -0.151 0.000 0.991 63 R CB -0.363 29.788 30.300 -0.248 0.000 0.883 63 R HN 0.292 nan 8.270 nan 0.000 0.457 64 F N 2.586 122.502 119.950 -0.056 0.000 2.421 64 F HA 0.260 4.787 4.527 -0.000 0.000 0.358 64 F C 0.406 176.160 175.800 -0.077 0.000 1.115 64 F CA -0.311 57.632 58.000 -0.096 0.000 1.160 64 F CB 1.381 40.333 39.000 -0.081 0.000 1.123 64 F HN 0.130 nan 8.300 nan 0.000 0.508 65 S N 2.106 117.864 115.700 0.097 0.000 2.661 65 S HA 0.995 5.465 4.470 -0.000 0.000 0.285 65 S C -0.578 174.037 174.600 0.025 0.000 1.138 65 S CA -0.729 57.508 58.200 0.061 0.000 0.855 65 S CB 2.064 65.283 63.200 0.032 0.000 1.136 65 S HN 0.900 nan 8.310 nan 0.000 0.484 66 G N -0.032 108.829 108.800 0.102 0.000 2.759 66 G HA2 0.672 4.632 3.960 -0.000 0.000 0.297 66 G HA3 0.672 4.632 3.960 -0.000 0.000 0.297 66 G C -0.894 174.135 174.900 0.215 0.000 1.434 66 G CA -0.093 45.130 45.100 0.205 0.000 0.980 66 G HN 1.673 nan 8.290 nan 0.000 0.531 67 S N 0.108 115.936 115.700 0.213 0.000 2.727 67 S HA 0.710 5.180 4.470 -0.000 0.000 0.278 67 S C -1.290 173.388 174.600 0.131 0.000 1.186 67 S CA -0.964 57.321 58.200 0.142 0.000 0.836 67 S CB 0.970 64.224 63.200 0.089 0.000 1.186 67 S HN 0.689 nan 8.310 nan 0.000 0.499 68 L N 1.238 122.509 121.223 0.080 0.000 2.264 68 L HA 0.621 4.961 4.340 -0.000 0.000 0.289 68 L C -1.010 175.891 176.870 0.050 0.000 1.044 68 L CA -0.472 54.403 54.840 0.058 0.000 0.807 68 L CB 0.841 42.918 42.059 0.030 0.000 1.192 68 L HN 0.550 nan 8.230 nan 0.000 0.425 69 I N 2.780 123.381 120.570 0.053 0.000 2.534 69 I HA 0.547 4.717 4.170 -0.000 0.000 0.288 69 I C 0.707 176.845 176.117 0.035 0.000 1.077 69 I CA -0.391 60.934 61.300 0.042 0.000 1.051 69 I CB 1.842 39.869 38.000 0.045 0.000 1.234 69 I HN 0.797 nan 8.210 nan 0.000 0.425 70 G N 5.543 114.359 108.800 0.026 0.000 2.547 70 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.271 70 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.271 70 G C 0.018 174.929 174.900 0.017 0.000 1.209 70 G CA 0.386 45.499 45.100 0.021 0.000 0.959 70 G HN 0.866 nan 8.290 nan 0.000 0.563 71 D N 1.137 121.546 120.400 0.015 0.000 2.722 71 D HA 0.406 5.046 4.640 -0.000 0.000 0.239 71 D C 0.505 176.806 176.300 0.001 0.000 1.249 71 D CA 0.300 54.304 54.000 0.007 0.000 0.830 71 D CB 0.207 41.011 40.800 0.008 0.000 1.025 71 D HN 0.698 nan 8.370 nan 0.000 0.486 72 K N -0.635 119.770 120.400 0.009 0.000 2.548 72 K HA 0.665 4.985 4.320 -0.000 0.000 0.282 72 K C -1.335 175.285 176.600 0.033 0.000 1.006 72 K CA -0.994 55.300 56.287 0.012 0.000 0.892 72 K CB 2.115 34.639 32.500 0.041 0.000 1.499 72 K HN 0.040 nan 8.250 nan 0.000 0.433 73 A N 0.683 123.528 122.820 0.042 0.000 2.310 73 A HA 0.827 5.147 4.320 -0.000 0.000 0.299 73 A C -0.983 176.763 177.584 0.270 0.000 1.147 73 A CA -0.293 51.800 52.037 0.094 0.000 0.818 73 A CB 0.887 19.867 19.000 -0.034 0.000 1.096 73 A HN 0.642 nan 8.150 nan 0.000 0.495 74 A N 1.280 124.312 122.820 0.353 0.000 2.449 74 A HA 0.652 4.972 4.320 -0.000 0.000 0.302 74 A C -1.332 176.427 177.584 0.292 0.000 1.048 74 A CA -0.437 51.811 52.037 0.353 0.000 0.708 74 A CB 1.246 20.337 19.000 0.152 0.000 1.274 74 A HN 1.505 nan 8.150 nan 0.000 0.410 75 L N 1.389 122.543 121.223 -0.116 0.000 2.313 75 L HA 0.779 5.119 4.340 -0.000 0.000 0.283 75 L C -0.346 176.317 176.870 -0.345 0.000 1.013 75 L CA 0.432 54.905 54.840 -0.612 0.000 0.816 75 L CB 1.840 42.852 42.059 -1.745 0.000 1.236 75 L HN 0.627 nan 8.230 nan 0.000 0.419 76 T N 6.442 120.865 114.554 -0.219 0.000 2.812 76 T HA 0.607 4.957 4.350 -0.000 0.000 0.282 76 T C -0.409 174.187 174.700 -0.173 0.000 0.990 76 T CA -0.192 61.814 62.100 -0.157 0.000 0.960 76 T CB 0.755 69.571 68.868 -0.087 0.000 0.948 76 T HN 0.426 nan 8.240 nan 0.000 0.438 77 I N 3.177 123.611 120.570 -0.227 0.000 2.330 77 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 77 I C 0.138 176.097 176.117 -0.264 0.000 1.001 77 I CA -0.581 60.498 61.300 -0.367 0.000 1.193 77 I CB 1.560 39.296 38.000 -0.440 0.000 1.345 77 I HN 0.460 nan 8.210 nan 0.000 0.461 78 T N 4.705 119.106 114.554 -0.253 0.000 3.060 78 T HA 0.534 4.884 4.350 -0.000 0.000 0.367 78 T C 0.519 175.120 174.700 -0.165 0.000 1.229 78 T CA -0.511 61.490 62.100 -0.165 0.000 1.104 78 T CB 0.918 69.719 68.868 -0.111 0.000 1.083 78 T HN 1.032 nan 8.240 nan 0.000 0.524 79 G N 2.104 110.812 108.800 -0.154 0.000 2.247 79 G HA2 0.169 4.129 3.960 -0.000 0.000 0.111 79 G HA3 0.169 4.129 3.960 -0.000 0.000 0.111 79 G C 0.248 175.060 174.900 -0.147 0.000 1.045 79 G CA -0.448 44.576 45.100 -0.126 0.000 0.715 79 G HN 1.033 nan 8.290 nan 0.000 0.485 80 A N -0.369 122.359 122.820 -0.154 0.000 2.614 80 A HA 0.457 4.777 4.320 -0.000 0.000 0.231 80 A C 0.731 178.270 177.584 -0.074 0.000 1.076 80 A CA 0.989 52.945 52.037 -0.135 0.000 0.767 80 A CB 0.277 19.225 19.000 -0.087 0.000 1.012 80 A HN 0.696 nan 8.150 nan 0.000 0.512 81 Q N -0.709 119.067 119.800 -0.039 0.000 2.892 81 Q HA 0.342 4.682 4.340 -0.000 0.000 0.307 81 Q C 0.791 176.815 176.000 0.040 0.000 1.039 81 Q CA -0.029 55.774 55.803 0.000 0.000 0.792 81 Q CB 0.822 29.566 28.738 0.010 0.000 1.504 81 Q HN 0.820 nan 8.270 nan 0.000 0.487 82 T N -0.536 114.052 114.554 0.057 0.000 2.978 82 T HA -0.077 4.273 4.350 -0.000 0.000 0.262 82 T C 1.283 176.065 174.700 0.136 0.000 1.063 82 T CA 1.756 63.919 62.100 0.104 0.000 1.140 82 T CB 0.153 69.086 68.868 0.108 0.000 0.886 82 T HN 0.583 nan 8.240 nan 0.000 0.470 83 E N 0.670 120.939 120.200 0.114 0.000 2.204 83 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 83 E C 1.096 177.796 176.600 0.166 0.000 0.989 83 E CA 1.126 57.603 56.400 0.129 0.000 0.824 83 E CB -0.340 29.422 29.700 0.103 0.000 0.756 83 E HN 0.470 nan 8.360 nan 0.000 0.477 84 D N 1.700 122.211 120.400 0.186 0.000 2.379 84 D HA -0.075 4.565 4.640 -0.000 0.000 0.243 84 D C -0.096 176.373 176.300 0.282 0.000 1.088 84 D CA 0.567 54.753 54.000 0.311 0.000 0.925 84 D CB -0.217 40.708 40.800 0.208 0.000 0.888 84 D HN 0.403 nan 8.370 nan 0.000 0.529 85 E N 0.506 120.808 120.200 0.171 0.000 2.105 85 E HA 0.415 4.765 4.350 -0.000 0.000 0.285 85 E C -0.549 176.073 176.600 0.037 0.000 1.055 85 E CA -0.419 56.048 56.400 0.112 0.000 0.843 85 E CB 0.535 30.294 29.700 0.099 0.000 1.067 85 E HN 0.105 nan 8.360 nan 0.000 0.398 86 A N 4.378 127.157 122.820 -0.068 0.000 3.281 86 A HA 0.511 4.831 4.320 -0.000 0.000 0.302 86 A C -1.416 175.949 177.584 -0.365 0.000 1.115 86 A CA -0.761 51.145 52.037 -0.218 0.000 0.595 86 A CB 0.580 19.410 19.000 -0.284 0.000 1.518 86 A HN 0.534 nan 8.150 nan 0.000 0.674 87 I N -0.301 119.992 120.570 -0.461 0.000 2.562 87 I HA 0.528 4.698 4.170 -0.000 0.000 0.301 87 I C -1.598 174.173 176.117 -0.577 0.000 1.003 87 I CA -0.482 60.607 61.300 -0.352 0.000 1.127 87 I CB 1.832 39.763 38.000 -0.115 0.000 1.304 87 I HN 0.538 nan 8.210 nan 0.000 0.446 88 Y N 5.449 125.823 120.300 0.123 0.000 2.526 88 Y HA 0.451 5.001 4.550 -0.000 0.000 0.328 88 Y C 0.001 176.065 175.900 0.274 0.000 0.995 88 Y CA -0.927 57.272 58.100 0.166 0.000 1.304 88 Y CB 0.896 39.395 38.460 0.066 0.000 1.096 88 Y HN 0.279 nan 8.280 nan 0.000 0.499 89 I N 1.002 121.806 120.570 0.391 0.000 2.396 89 I HA 0.674 4.844 4.170 -0.000 0.000 0.292 89 I C -0.026 176.328 176.117 0.394 0.000 0.999 89 I CA -0.826 60.681 61.300 0.345 0.000 1.310 89 I CB 0.981 39.118 38.000 0.228 0.000 1.404 89 I HN 0.533 nan 8.210 nan 0.000 0.496 90 c N 3.896 122.662 118.600 0.276 0.000 2.408 90 c HA 0.953 5.523 4.570 -0.000 0.000 0.321 90 c C 0.205 174.256 174.090 -0.065 0.000 1.245 90 c CA -0.367 55.925 56.329 -0.061 0.000 1.523 90 c CB 0.330 42.581 42.510 -0.432 0.000 2.178 90 c HN 1.066 nan 8.230 nan 0.000 0.488 91 A N 4.265 126.938 122.820 -0.245 0.000 2.350 91 A HA 0.896 5.216 4.320 -0.000 0.000 0.324 91 A C -0.827 176.625 177.584 -0.220 0.000 1.118 91 A CA -0.658 51.139 52.037 -0.399 0.000 0.783 91 A CB 0.778 19.117 19.000 -1.103 0.000 1.236 91 A HN 1.013 nan 8.150 nan 0.000 0.457 92 L N 1.111 122.289 121.223 -0.076 0.000 2.333 92 L HA 0.448 4.788 4.340 -0.000 0.000 0.269 92 L C -0.368 176.366 176.870 -0.226 0.000 1.010 92 L CA -0.528 54.222 54.840 -0.150 0.000 0.818 92 L CB 1.849 43.624 42.059 -0.474 0.000 1.306 92 L HN 0.859 nan 8.230 nan 0.000 0.430 93 W N 2.444 123.406 121.300 -0.563 0.000 2.287 93 W HA 0.296 4.956 4.660 -0.000 0.000 0.313 93 W C -1.088 174.944 176.519 -0.812 0.000 1.267 93 W CA -0.373 56.457 57.345 -0.858 0.000 1.201 93 W CB 0.957 30.053 29.460 -0.607 0.000 1.196 93 W HN 0.351 nan 8.180 nan 0.000 0.536 94 F N 3.720 123.246 119.950 -0.707 0.000 2.688 94 F HA 0.098 4.625 4.527 -0.000 0.000 0.376 94 F C 0.382 175.626 175.800 -0.928 0.000 1.428 94 F CA -0.937 56.693 58.000 -0.617 0.000 1.156 94 F CB -0.343 38.475 39.000 -0.303 0.000 1.141 94 F HN 0.155 nan 8.300 nan 0.000 0.521 95 S N 3.458 118.339 115.700 -1.364 0.000 3.407 95 S HA -0.258 4.212 4.470 -0.000 0.000 0.394 95 S C 0.915 175.010 174.600 -0.842 0.000 0.801 95 S CA 1.026 58.595 58.200 -1.051 0.000 1.347 95 S CB -0.853 62.075 63.200 -0.453 0.000 1.257 95 S HN 0.991 nan 8.310 nan 0.000 0.618 96 N N 0.174 118.251 118.700 -1.038 0.000 3.005 96 N HA -0.251 4.489 4.740 -0.000 0.000 0.170 96 N C -0.377 174.996 175.510 -0.227 0.000 1.356 96 N CA 1.411 54.240 53.050 -0.369 0.000 1.242 96 N CB -1.056 37.309 38.487 -0.204 0.000 1.010 96 N HN 1.255 nan 8.380 nan 0.000 0.597 97 Q N -0.017 119.447 119.800 -0.559 0.000 2.364 97 Q HA 0.514 4.854 4.340 -0.000 0.000 0.257 97 Q C -1.726 174.369 176.000 0.159 0.000 0.956 97 Q CA -0.766 55.070 55.803 0.055 0.000 0.924 97 Q CB 0.310 29.096 28.738 0.079 0.000 1.413 97 Q HN 0.107 nan 8.270 nan 0.000 0.418 98 F N 3.048 123.239 119.950 0.402 0.000 2.504 98 F HA 0.368 4.895 4.527 0.000 0.000 0.369 98 F C 0.195 175.868 175.800 -0.212 0.000 1.082 98 F CA -0.240 57.798 58.000 0.064 0.000 1.216 98 F CB 0.688 39.554 39.000 -0.224 0.000 1.108 98 F HN 0.454 nan 8.300 nan 0.000 0.554 99 I N 5.019 125.665 120.570 0.127 0.000 2.412 99 I HA 0.283 4.453 4.170 -0.000 0.000 0.296 99 I C -0.743 175.355 176.117 -0.032 0.000 0.987 99 I CA -0.662 60.735 61.300 0.162 0.000 1.180 99 I CB 1.285 39.536 38.000 0.419 0.000 1.340 99 I HN 0.323 nan 8.210 nan 0.000 0.455 100 F N 2.855 122.901 119.950 0.160 0.000 2.458 100 F HA 0.617 5.144 4.527 0.000 0.000 0.330 100 F C 0.997 176.854 175.800 0.095 0.000 1.082 100 F CA -0.661 57.392 58.000 0.088 0.000 0.995 100 F CB 1.154 40.169 39.000 0.024 0.000 1.170 100 F HN 0.392 nan 8.300 nan 0.000 0.478 101 G N -0.266 108.704 108.800 0.284 0.000 2.588 101 G HA2 0.363 4.323 3.960 -0.000 0.000 0.281 101 G HA3 0.363 4.323 3.960 -0.000 0.000 0.281 101 G C 0.198 175.215 174.900 0.195 0.000 1.236 101 G CA -0.445 44.780 45.100 0.208 0.000 0.969 101 G HN 0.725 nan 8.290 nan 0.000 0.504 102 S N -0.784 115.009 115.700 0.155 0.000 2.677 102 S HA 0.464 4.934 4.470 -0.000 0.000 0.246 102 S C 1.122 175.803 174.600 0.134 0.000 1.005 102 S CA 0.375 58.653 58.200 0.129 0.000 1.062 102 S CB -0.821 62.440 63.200 0.102 0.000 0.778 102 S HN 2.226 nan 8.310 nan 0.000 0.461 103 G N 0.632 109.535 108.800 0.171 0.000 2.880 103 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.617 103 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.617 103 G C -0.514 174.488 174.900 0.170 0.000 1.493 103 G CA -0.360 44.851 45.100 0.184 0.000 0.916 103 G HN 0.675 nan 8.290 nan 0.000 0.553 104 T N 1.742 116.408 114.554 0.186 0.000 2.847 104 T HA 0.479 4.829 4.350 -0.000 0.000 0.291 104 T C 0.121 174.895 174.700 0.124 0.000 0.998 104 T CA -0.740 61.461 62.100 0.169 0.000 0.967 104 T CB 1.268 70.269 68.868 0.221 0.000 0.954 104 T HN 0.638 nan 8.240 nan 0.000 0.441 105 K N 2.725 123.173 120.400 0.080 0.000 2.315 105 K HA 0.421 4.741 4.320 -0.000 0.000 0.291 105 K C -0.384 176.254 176.600 0.064 0.000 1.074 105 K CA -0.413 55.898 56.287 0.041 0.000 0.936 105 K CB 0.604 33.119 32.500 0.026 0.000 1.049 105 K HN 0.281 nan 8.250 nan 0.000 0.471 106 V N 3.032 122.987 119.914 0.069 0.000 2.532 106 V HA 0.319 4.439 4.120 -0.000 0.000 0.295 106 V C 0.140 176.276 176.094 0.071 0.000 1.041 106 V CA -0.530 61.841 62.300 0.119 0.000 0.926 106 V CB 1.721 33.708 31.823 0.272 0.000 0.992 106 V HN 0.911 nan 8.190 nan 0.000 0.457 107 T N 1.747 116.340 114.554 0.064 0.000 2.912 107 T HA 0.849 5.199 4.350 -0.000 0.000 0.299 107 T C -0.808 173.923 174.700 0.052 0.000 1.052 107 T CA -0.638 61.487 62.100 0.043 0.000 0.996 107 T CB 1.769 70.645 68.868 0.013 0.000 1.070 107 T HN 0.325 nan 8.240 nan 0.000 0.465 113 S N 2.200 118.089 115.700 0.316 0.000 2.557 113 S HA 0.547 5.017 4.470 -0.000 0.000 0.291 113 S C -0.882 173.855 174.600 0.228 0.000 1.116 113 S CA -0.314 58.021 58.200 0.225 0.000 0.992 113 S CB 1.247 64.545 63.200 0.164 0.000 1.028 113 S HN 0.487 nan 8.310 nan 0.000 0.484 114 S N 5.566 121.368 115.700 0.169 0.000 2.549 114 S HA 0.375 4.845 4.470 -0.000 0.000 0.279 114 S C -2.256 172.346 174.600 0.003 0.000 1.321 114 S CA -0.716 57.547 58.200 0.104 0.000 1.054 114 S CB 0.541 63.770 63.200 0.048 0.000 0.899 114 S HN 0.663 nan 8.310 nan 0.000 0.497 115 P HA 0.187 nan 4.420 nan 0.000 0.274 115 P C -0.990 176.262 177.300 -0.080 0.000 1.231 115 P CA -0.437 62.591 63.100 -0.120 0.000 0.790 115 P CB 0.606 32.025 31.700 -0.468 0.000 0.951 116 S N 0.929 116.609 115.700 -0.033 0.000 2.438 116 S HA 0.307 4.777 4.470 -0.000 0.000 0.316 116 S C 0.070 174.631 174.600 -0.065 0.000 1.084 116 S CA -0.617 57.559 58.200 -0.039 0.000 1.107 116 S CB 0.637 63.835 63.200 -0.004 0.000 0.981 116 S HN 0.199 nan 8.310 nan 0.000 0.466 117 V N 3.765 123.620 119.914 -0.098 0.000 2.567 117 V HA 0.499 4.619 4.120 -0.000 0.000 0.289 117 V C 0.148 176.177 176.094 -0.109 0.000 1.049 117 V CA -0.037 62.191 62.300 -0.121 0.000 0.969 117 V CB 1.838 33.565 31.823 -0.159 0.000 0.995 117 V HN 0.889 nan 8.190 nan 0.000 0.471 118 T N 6.317 120.807 114.554 -0.107 0.000 2.985 118 T HA 0.436 4.786 4.350 -0.000 0.000 0.315 118 T C -0.722 173.885 174.700 -0.155 0.000 1.001 118 T CA -0.372 61.639 62.100 -0.150 0.000 1.016 118 T CB 0.581 69.377 68.868 -0.121 0.000 0.993 118 T HN 0.227 nan 8.240 nan 0.000 0.454 119 L N 3.136 124.244 121.223 -0.192 0.000 2.379 119 L HA 0.668 5.008 4.340 -0.000 0.000 0.269 119 L C -0.734 176.001 176.870 -0.226 0.000 1.084 119 L CA -0.502 54.288 54.840 -0.084 0.000 0.802 119 L CB 0.967 43.014 42.059 -0.019 0.000 1.175 119 L HN 0.581 nan 8.230 nan 0.000 0.448 120 F N 2.308 122.300 119.950 0.070 0.000 2.573 120 F HA 0.461 4.988 4.527 0.000 0.000 0.316 120 F C -2.010 173.779 175.800 -0.019 0.000 1.148 120 F CA -1.651 56.368 58.000 0.031 0.000 0.940 120 F CB 2.155 41.167 39.000 0.021 0.000 1.214 120 F HN 0.272 nan 8.300 nan 0.000 0.448 121 P HA 0.303 nan 4.420 nan 0.000 0.276 121 P C -2.763 174.372 177.300 -0.275 0.000 1.261 121 P CA -1.638 61.383 63.100 -0.131 0.000 0.800 121 P CB 0.295 32.010 31.700 0.025 0.000 1.066 122 P HA 0.015 nan 4.420 nan 0.000 0.266 122 P C 0.224 177.357 177.300 -0.278 0.000 1.193 122 P CA 0.358 63.151 63.100 -0.512 0.000 0.770 122 P CB 0.153 31.363 31.700 -0.818 0.000 0.836 123 S N 1.366 116.951 115.700 -0.191 0.000 2.548 123 S HA 0.104 4.574 4.470 -0.000 0.000 0.277 123 S C 1.364 175.909 174.600 -0.092 0.000 1.315 123 S CA -0.230 57.900 58.200 -0.116 0.000 1.050 123 S CB -0.023 63.112 63.200 -0.108 0.000 0.918 123 S HN 0.394 nan 8.310 nan 0.000 0.497 124 S N 4.342 120.015 115.700 -0.045 0.000 2.368 124 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 124 S C 1.656 176.240 174.600 -0.026 0.000 1.044 124 S CA 1.851 60.041 58.200 -0.016 0.000 1.062 124 S CB -0.670 62.533 63.200 0.005 0.000 0.931 124 S HN 0.890 nan 8.310 nan 0.000 0.440 125 E N 1.216 121.395 120.200 -0.035 0.000 2.070 125 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 125 E C 2.240 178.812 176.600 -0.047 0.000 1.004 125 E CA 1.366 57.744 56.400 -0.036 0.000 0.805 125 E CB -0.275 29.400 29.700 -0.042 0.000 0.744 125 E HN 0.707 nan 8.360 nan 0.000 0.451 126 E N 1.163 121.321 120.200 -0.070 0.000 2.072 126 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 126 E C 2.303 178.861 176.600 -0.070 0.000 0.985 126 E CA 0.529 56.880 56.400 -0.082 0.000 0.801 126 E CB -0.025 29.604 29.700 -0.119 0.000 0.750 126 E HN 0.198 nan 8.360 nan 0.000 0.452 127 L N 0.989 122.170 121.223 -0.070 0.000 2.013 127 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 127 L C 2.748 179.617 176.870 -0.001 0.000 1.073 127 L CA 1.835 56.656 54.840 -0.032 0.000 0.753 127 L CB -0.574 41.486 42.059 0.001 0.000 0.890 127 L HN 0.329 nan 8.230 nan 0.000 0.432 128 E N -0.219 119.979 120.200 -0.004 0.000 2.171 128 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 128 E C 1.288 177.886 176.600 -0.003 0.000 0.997 128 E CA 1.683 58.084 56.400 0.002 0.000 0.810 128 E CB 0.065 29.763 29.700 -0.003 0.000 0.738 128 E HN 0.419 nan 8.360 nan 0.000 0.467 129 T N 0.464 115.009 114.554 -0.015 0.000 3.219 129 T HA 0.088 4.438 4.350 -0.000 0.000 0.249 129 T C 0.149 174.841 174.700 -0.013 0.000 1.099 129 T CA 0.442 62.531 62.100 -0.018 0.000 0.988 129 T CB -0.401 68.448 68.868 -0.032 0.000 0.999 129 T HN 0.391 nan 8.240 nan 0.000 0.550 130 N N 0.335 119.035 118.700 -0.001 0.000 2.753 130 N HA -0.147 4.593 4.740 -0.000 0.000 0.251 130 N C -0.451 175.061 175.510 0.003 0.000 1.097 130 N CA 0.631 53.688 53.050 0.013 0.000 0.786 130 N CB -0.235 38.261 38.487 0.014 0.000 1.137 130 N HN 0.247 nan 8.380 nan 0.000 0.566 131 K N 0.540 120.926 120.400 -0.024 0.000 2.221 131 K HA 0.799 5.119 4.320 -0.000 0.000 0.243 131 K C -0.501 176.048 176.600 -0.086 0.000 0.968 131 K CA -0.394 55.863 56.287 -0.050 0.000 0.846 131 K CB 2.088 34.548 32.500 -0.067 0.000 1.141 131 K HN 0.128 nan 8.250 nan 0.000 0.434 132 A N 1.299 124.048 122.820 -0.119 0.000 2.497 132 A HA 0.421 4.741 4.320 -0.000 0.000 0.280 132 A C -1.002 176.433 177.584 -0.248 0.000 1.065 132 A CA -0.601 51.303 52.037 -0.222 0.000 0.781 132 A CB 0.808 19.684 19.000 -0.208 0.000 1.289 132 A HN 0.453 nan 8.150 nan 0.000 0.415 133 T N 4.306 118.704 114.554 -0.260 0.000 2.770 133 T HA 0.417 4.767 4.350 -0.000 0.000 0.297 133 T C -0.193 174.379 174.700 -0.213 0.000 0.997 133 T CA -0.368 61.602 62.100 -0.215 0.000 0.949 133 T CB 0.359 69.127 68.868 -0.166 0.000 0.941 133 T HN 0.432 nan 8.240 nan 0.000 0.457 134 L N 4.618 125.684 121.223 -0.262 0.000 2.313 134 L HA 0.385 4.725 4.340 -0.000 0.000 0.282 134 L C 0.081 176.979 176.870 0.046 0.000 1.092 134 L CA -0.141 54.594 54.840 -0.176 0.000 0.831 134 L CB 0.693 42.572 42.059 -0.301 0.000 1.159 134 L HN 0.395 nan 8.230 nan 0.000 0.442 135 V N 3.347 123.392 119.914 0.218 0.000 2.398 135 V HA 0.320 4.440 4.120 -0.000 0.000 0.286 135 V C 0.038 176.325 176.094 0.321 0.000 1.026 135 V CA -0.600 61.871 62.300 0.285 0.000 0.868 135 V CB 1.943 33.955 31.823 0.315 0.000 0.982 135 V HN 0.904 nan 8.190 nan 0.000 0.443 136 c N 5.519 124.265 118.600 0.243 0.000 2.386 136 c HA 0.628 5.198 4.570 -0.000 0.000 0.318 136 c C 0.621 174.718 174.090 0.012 0.000 1.128 136 c CA -0.391 56.014 56.329 0.127 0.000 1.438 136 c CB -0.086 42.461 42.510 0.060 0.000 1.987 136 c HN 1.006 nan 8.230 nan 0.000 0.426 137 T N 4.185 118.761 114.554 0.037 0.000 2.738 137 T HA 0.576 4.926 4.350 -0.000 0.000 0.298 137 T C -0.356 174.348 174.700 0.007 0.000 0.962 137 T CA -0.341 61.779 62.100 0.034 0.000 0.972 137 T CB 0.283 69.218 68.868 0.111 0.000 0.928 137 T HN 0.569 nan 8.240 nan 0.000 0.474 138 I N 4.715 125.283 120.570 -0.002 0.000 2.325 138 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 138 I C 0.863 177.079 176.117 0.166 0.000 1.019 138 I CA -0.409 60.869 61.300 -0.037 0.000 1.302 138 I CB 0.990 38.875 38.000 -0.191 0.000 1.401 138 I HN 0.867 nan 8.210 nan 0.000 0.485 139 T N 0.050 114.710 114.554 0.177 0.000 2.804 139 T HA 0.347 4.697 4.350 -0.000 0.000 0.290 139 T C -0.086 174.830 174.700 0.360 0.000 1.099 139 T CA -0.762 61.525 62.100 0.311 0.000 1.011 139 T CB 1.720 70.676 68.868 0.148 0.000 1.291 139 T HN 0.599 nan 8.240 nan 0.000 0.523 140 D N 0.383 120.921 120.400 0.231 0.000 2.837 140 D HA -0.130 4.510 4.640 -0.000 0.000 0.230 140 D C -0.531 175.910 176.300 0.235 0.000 1.152 140 D CA 1.049 55.147 54.000 0.164 0.000 0.736 140 D CB -1.183 39.680 40.800 0.105 0.000 1.084 140 D HN 0.557 nan 8.370 nan 0.000 0.429 141 F N -0.777 119.186 119.950 0.021 0.000 2.538 141 F HA 0.748 5.275 4.527 -0.000 0.000 0.325 141 F C -0.772 175.146 175.800 0.197 0.000 1.066 141 F CA -1.505 56.471 58.000 -0.039 0.000 0.946 141 F CB 1.348 40.133 39.000 -0.358 0.000 1.199 141 F HN -0.115 nan 8.300 nan 0.000 0.473 142 Y N 2.664 123.063 120.300 0.164 0.000 2.474 142 Y HA 0.479 5.029 4.550 -0.000 0.000 0.326 142 Y C -3.047 173.042 175.900 0.315 0.000 1.160 142 Y CA -2.554 55.653 58.100 0.179 0.000 1.056 142 Y CB 2.273 40.832 38.460 0.166 0.000 1.330 142 Y HN 0.579 nan 8.280 nan 0.000 0.447 143 P HA 0.172 nan 4.420 nan 0.000 0.272 143 P C -0.078 176.978 177.300 -0.406 0.000 1.230 143 P CA 0.041 62.873 63.100 -0.446 0.000 0.788 143 P CB 0.876 32.398 31.700 -0.296 0.000 0.949 144 G N 0.274 108.352 108.800 -1.205 0.000 2.716 144 G HA2 0.409 4.368 3.960 -0.000 0.000 0.296 144 G HA3 0.409 4.368 3.960 -0.000 0.000 0.296 144 G C -0.583 174.047 174.900 -0.449 0.000 0.811 144 G CA -0.140 44.192 45.100 -1.280 0.000 1.758 144 G HN 0.484 nan 8.290 nan 0.000 0.512 145 V N 3.883 123.800 119.914 0.005 0.000 2.928 145 V HA 0.433 4.553 4.120 -0.000 0.000 0.257 145 V C -0.679 175.510 176.094 0.158 0.000 1.105 145 V CA -0.401 61.920 62.300 0.036 0.000 0.939 145 V CB 1.030 32.809 31.823 -0.073 0.000 1.058 145 V HN 0.939 nan 8.190 nan 0.000 0.495 146 V N 2.849 122.839 119.914 0.127 0.000 3.158 146 V HA 0.920 5.040 4.120 -0.000 0.000 0.311 146 V C -0.229 175.864 176.094 -0.002 0.000 1.181 146 V CA -0.616 61.709 62.300 0.042 0.000 1.054 146 V CB 2.224 33.958 31.823 -0.148 0.000 1.085 146 V HN 0.700 nan 8.190 nan 0.000 0.446 147 T N 1.844 116.380 114.554 -0.030 0.000 2.906 147 T HA 0.562 4.912 4.350 -0.000 0.000 0.302 147 T C -0.567 174.106 174.700 -0.046 0.000 1.002 147 T CA -0.213 61.874 62.100 -0.022 0.000 0.988 147 T CB 1.072 69.930 68.868 -0.015 0.000 0.972 147 T HN 1.400 nan 8.240 nan 0.000 0.447 148 V N 1.341 121.234 119.914 -0.034 0.000 2.472 148 V HA 0.792 4.912 4.120 -0.000 0.000 0.290 148 V C -0.991 175.101 176.094 -0.003 0.000 1.037 148 V CA -0.497 61.765 62.300 -0.064 0.000 0.908 148 V CB 1.626 33.413 31.823 -0.061 0.000 0.985 148 V HN 0.732 nan 8.190 nan 0.000 0.454 149 D N 3.765 124.127 120.400 -0.064 0.000 2.671 149 D HA 0.435 5.075 4.640 -0.000 0.000 0.232 149 D C -1.452 174.820 176.300 -0.046 0.000 1.114 149 D CA 0.118 54.133 54.000 0.025 0.000 0.858 149 D CB 2.083 42.886 40.800 0.006 0.000 1.544 149 D HN 0.721 nan 8.370 nan 0.000 0.471 150 W N 1.015 122.327 121.300 0.019 0.000 2.666 150 W HA 0.408 5.068 4.660 0.000 0.000 0.334 150 W C 0.271 176.817 176.519 0.045 0.000 1.051 150 W CA -0.577 56.792 57.345 0.041 0.000 1.224 150 W CB 1.709 31.203 29.460 0.056 0.000 1.405 150 W HN -0.103 nan 8.180 nan 0.000 0.513 151 K N 1.764 122.320 120.400 0.261 0.000 2.371 151 K HA 0.729 5.049 4.320 -0.000 0.000 0.251 151 K C -1.477 175.218 176.600 0.158 0.000 0.934 151 K CA -1.090 55.290 56.287 0.156 0.000 0.798 151 K CB 2.615 35.150 32.500 0.058 0.000 1.204 151 K HN 0.146 nan 8.250 nan 0.000 0.427 152 V N 2.526 122.464 119.914 0.039 0.000 2.443 152 V HA 0.144 4.264 4.120 -0.000 0.000 0.293 152 V C -0.730 175.285 176.094 -0.131 0.000 1.021 152 V CA -0.754 61.438 62.300 -0.180 0.000 0.848 152 V CB 1.371 33.023 31.823 -0.285 0.000 0.998 152 V HN 0.872 nan 8.190 nan 0.000 0.424 153 D N 4.201 124.504 120.400 -0.162 0.000 2.699 153 D HA -0.173 4.467 4.640 -0.000 0.000 0.239 153 D C 1.421 177.703 176.300 -0.031 0.000 1.136 153 D CA 1.842 55.801 54.000 -0.068 0.000 0.668 153 D CB -1.098 39.704 40.800 0.003 0.000 1.060 153 D HN 1.428 nan 8.370 nan 0.000 0.429 154 G N -1.297 107.485 108.800 -0.029 0.000 2.228 154 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.270 154 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.270 154 G C 0.583 175.485 174.900 0.004 0.000 0.976 154 G CA 1.022 46.116 45.100 -0.011 0.000 0.636 154 G HN 0.579 nan 8.290 nan 0.000 0.542 155 T N 3.820 118.380 114.554 0.010 0.000 2.799 155 T HA 0.560 4.910 4.350 -0.000 0.000 0.286 155 T C -2.001 172.724 174.700 0.043 0.000 0.973 155 T CA -0.766 61.349 62.100 0.026 0.000 1.035 155 T CB 2.550 71.438 68.868 0.033 0.000 0.932 155 T HN 0.194 nan 8.240 nan 0.000 0.469 156 P HA 0.266 nan 4.420 nan 0.000 0.271 156 P C -0.779 176.571 177.300 0.083 0.000 1.218 156 P CA -0.391 62.753 63.100 0.073 0.000 0.780 156 P CB 0.774 32.509 31.700 0.057 0.000 0.901 157 V N -0.449 119.536 119.914 0.118 0.000 2.656 157 V HA 0.516 4.636 4.120 -0.000 0.000 0.307 157 V C 0.608 176.762 176.094 0.099 0.000 1.051 157 V CA -0.392 61.969 62.300 0.101 0.000 0.893 157 V CB 1.323 33.211 31.823 0.108 0.000 0.999 157 V HN 0.531 nan 8.190 nan 0.000 0.426 158 T N 1.826 116.420 114.554 0.067 0.000 3.056 158 T HA 0.089 4.439 4.350 -0.000 0.000 0.241 158 T C 0.758 175.480 174.700 0.036 0.000 1.006 158 T CA 0.527 62.661 62.100 0.058 0.000 1.115 158 T CB -0.074 68.821 68.868 0.046 0.000 0.939 158 T HN 0.916 nan 8.240 nan 0.000 0.462 159 Q N 1.707 121.521 119.800 0.024 0.000 2.327 159 Q HA 0.446 4.786 4.340 -0.000 0.000 0.254 159 Q C 0.922 176.908 176.000 -0.022 0.000 0.952 159 Q CA 0.240 56.047 55.803 0.007 0.000 0.884 159 Q CB 0.330 29.075 28.738 0.012 0.000 1.224 159 Q HN 0.496 nan 8.270 nan 0.000 0.422 160 G N -0.368 108.411 108.800 -0.035 0.000 2.136 160 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.242 160 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.242 160 G C 0.077 174.903 174.900 -0.123 0.000 0.989 160 G CA 0.449 45.505 45.100 -0.072 0.000 0.682 160 G HN 1.129 nan 8.290 nan 0.000 0.522 161 M N -0.363 119.183 119.600 -0.090 0.000 2.227 161 M HA 0.893 5.372 4.480 -0.000 0.000 0.335 161 M C -0.302 175.995 176.300 -0.004 0.000 1.053 161 M CA -0.667 54.563 55.300 -0.116 0.000 0.973 161 M CB 1.264 33.818 32.600 -0.076 0.000 1.623 161 M HN 0.232 nan 8.290 nan 0.000 0.434 162 E N 1.719 121.944 120.200 0.040 0.000 2.191 162 E HA 0.769 5.119 4.350 -0.000 0.000 0.263 162 E C -1.061 175.628 176.600 0.148 0.000 0.881 162 E CA -0.113 56.357 56.400 0.116 0.000 0.757 162 E CB 1.911 31.712 29.700 0.167 0.000 1.147 162 E HN 0.804 nan 8.360 nan 0.000 0.414 163 T N 2.339 116.963 114.554 0.117 0.000 2.824 163 T HA 0.410 4.760 4.350 -0.000 0.000 0.282 163 T C 0.200 174.954 174.700 0.090 0.000 0.993 163 T CA -0.845 61.311 62.100 0.094 0.000 0.967 163 T CB 1.261 70.187 68.868 0.098 0.000 0.960 163 T HN 0.574 nan 8.240 nan 0.000 0.441 164 T N 1.528 116.131 114.554 0.082 0.000 2.681 164 T HA 0.374 4.724 4.350 -0.000 0.000 0.333 164 T C 0.101 174.852 174.700 0.086 0.000 1.049 164 T CA -0.416 61.739 62.100 0.091 0.000 1.002 164 T CB 0.313 69.237 68.868 0.094 0.000 1.161 164 T HN 0.373 nan 8.240 nan 0.000 0.519 165 Q N 0.968 120.818 119.800 0.083 0.000 2.274 165 Q HA 0.543 4.883 4.340 -0.000 0.000 0.260 165 Q C -2.600 173.465 176.000 0.107 0.000 0.974 165 Q CA -2.266 53.585 55.803 0.080 0.000 0.876 165 Q CB 1.399 30.169 28.738 0.053 0.000 1.297 165 Q HN 0.486 nan 8.270 nan 0.000 0.446 166 P HA 0.091 nan 4.420 nan 0.000 0.267 166 P C -1.138 176.250 177.300 0.146 0.000 1.200 166 P CA 0.150 63.368 63.100 0.197 0.000 0.772 166 P CB 0.712 32.530 31.700 0.196 0.000 0.855 167 S N 1.368 117.116 115.700 0.081 0.000 2.647 167 S HA 0.316 4.786 4.470 -0.000 0.000 0.300 167 S C -0.482 173.972 174.600 -0.242 0.000 1.129 167 S CA -0.731 57.440 58.200 -0.048 0.000 1.029 167 S CB 1.027 64.206 63.200 -0.035 0.000 1.007 167 S HN 0.243 nan 8.310 nan 0.000 0.484 168 K N 2.480 122.625 120.400 -0.425 0.000 2.448 168 K HA 0.138 4.458 4.320 -0.000 0.000 0.278 168 K C 0.003 176.391 176.600 -0.353 0.000 1.009 168 K CA 0.447 56.330 56.287 -0.673 0.000 0.995 168 K CB 0.322 32.476 32.500 -0.577 0.000 0.917 168 K HN 0.544 nan 8.250 nan 0.000 0.481 169 Q N 1.189 120.801 119.800 -0.312 0.000 2.241 169 Q HA 0.158 4.498 4.340 -0.000 0.000 0.262 169 Q C 1.011 176.928 176.000 -0.137 0.000 1.014 169 Q CA -0.290 55.410 55.803 -0.171 0.000 0.885 169 Q CB 1.607 30.271 28.738 -0.123 0.000 1.311 169 Q HN 0.871 nan 8.270 nan 0.000 0.461 170 S N 0.411 116.056 115.700 -0.091 0.000 2.419 170 S HA -0.216 4.254 4.470 -0.000 0.000 0.235 170 S C 0.991 175.554 174.600 -0.062 0.000 1.019 170 S CA 1.815 59.973 58.200 -0.069 0.000 0.982 170 S CB -0.530 62.642 63.200 -0.048 0.000 0.789 170 S HN 0.776 nan 8.310 nan 0.000 0.490 171 N N 1.215 119.878 118.700 -0.062 0.000 2.434 171 N HA 0.079 4.819 4.740 -0.000 0.000 0.196 171 N C 0.217 175.693 175.510 -0.057 0.000 1.183 171 N CA 0.357 53.377 53.050 -0.049 0.000 0.849 171 N CB -0.883 37.584 38.487 -0.035 0.000 0.992 171 N HN 0.463 nan 8.380 nan 0.000 0.460 172 N N -0.326 118.328 118.700 -0.077 0.000 2.738 172 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 172 N C -1.535 173.968 175.510 -0.011 0.000 1.047 172 N CA 0.850 53.861 53.050 -0.065 0.000 0.707 172 N CB -0.746 37.712 38.487 -0.048 0.000 0.937 172 N HN 0.538 nan 8.380 nan 0.000 0.545 173 K N 0.330 120.681 120.400 -0.083 0.000 2.532 173 K HA 0.314 4.634 4.320 -0.000 0.000 0.265 173 K C -0.964 175.475 176.600 -0.268 0.000 0.948 173 K CA -0.709 55.571 56.287 -0.013 0.000 0.842 173 K CB 1.119 33.626 32.500 0.012 0.000 1.392 173 K HN 0.012 nan 8.250 nan 0.000 0.436 174 Y N 1.719 121.752 120.300 -0.445 0.000 2.326 174 Y HA 0.480 5.030 4.550 -0.000 0.000 0.324 174 Y C 0.601 176.012 175.900 -0.816 0.000 1.291 174 Y CA -0.577 57.103 58.100 -0.700 0.000 1.348 174 Y CB 0.973 38.864 38.460 -0.947 0.000 1.294 174 Y HN 0.477 nan 8.280 nan 0.000 0.525 175 M N 0.825 120.286 119.600 -0.232 0.000 2.520 175 M HA 0.946 5.426 4.480 -0.000 0.000 0.280 175 M C -1.964 174.509 176.300 0.288 0.000 1.232 175 M CA -0.772 54.640 55.300 0.186 0.000 0.892 175 M CB 2.682 35.340 32.600 0.097 0.000 1.728 175 M HN 0.676 nan 8.290 nan 0.000 0.475 176 A N 1.128 124.155 122.820 0.344 0.000 2.581 176 A HA 0.935 5.255 4.320 -0.000 0.000 0.290 176 A C -1.302 176.338 177.584 0.093 0.000 1.119 176 A CA -0.120 52.043 52.037 0.209 0.000 0.670 176 A CB 1.589 20.744 19.000 0.258 0.000 1.280 176 A HN 1.422 nan 8.150 nan 0.000 0.425 177 S N -0.411 115.303 115.700 0.023 0.000 2.546 177 S HA 0.835 5.305 4.470 -0.000 0.000 0.274 177 S C -0.687 173.791 174.600 -0.204 0.000 1.121 177 S CA -0.258 57.874 58.200 -0.113 0.000 0.887 177 S CB 1.671 64.775 63.200 -0.160 0.000 1.094 177 S HN 1.676 nan 8.310 nan 0.000 0.474 178 S N 0.847 116.394 115.700 -0.255 0.000 2.526 178 S HA 0.789 5.259 4.470 -0.000 0.000 0.293 178 S C -1.999 172.426 174.600 -0.290 0.000 1.092 178 S CA -0.501 57.645 58.200 -0.090 0.000 0.980 178 S CB 0.618 64.008 63.200 0.317 0.000 1.048 178 S HN 0.621 nan 8.310 nan 0.000 0.483 179 Y N 2.242 122.584 120.300 0.069 0.000 2.446 179 Y HA 0.657 5.207 4.550 -0.000 0.000 0.345 179 Y C -0.518 175.093 175.900 -0.482 0.000 0.984 179 Y CA -1.009 57.002 58.100 -0.149 0.000 1.058 179 Y CB 1.682 40.078 38.460 -0.105 0.000 1.220 179 Y HN 0.504 nan 8.280 nan 0.000 0.455 180 L N 3.070 123.944 121.223 -0.582 0.000 2.353 180 L HA 0.553 4.893 4.340 -0.000 0.000 0.270 180 L C -0.599 176.030 176.870 -0.402 0.000 1.003 180 L CA -0.261 54.114 54.840 -0.777 0.000 0.862 180 L CB 0.952 42.170 42.059 -1.401 0.000 1.221 180 L HN 0.616 nan 8.230 nan 0.000 0.430 181 T N 6.432 120.834 114.554 -0.254 0.000 2.729 181 T HA 0.558 4.908 4.350 -0.000 0.000 0.296 181 T C 0.099 174.717 174.700 -0.138 0.000 0.928 181 T CA 0.001 61.997 62.100 -0.174 0.000 1.045 181 T CB 0.118 68.912 68.868 -0.124 0.000 0.902 181 T HN 0.436 nan 8.240 nan 0.000 0.500 182 L N 2.229 123.379 121.223 -0.123 0.000 2.230 182 L HA 0.713 5.053 4.340 -0.000 0.000 0.255 182 L C 0.714 177.580 176.870 -0.007 0.000 1.039 182 L CA -1.296 53.517 54.840 -0.045 0.000 0.846 182 L CB 2.073 44.119 42.059 -0.022 0.000 1.419 182 L HN 0.566 nan 8.230 nan 0.000 0.435 183 T N -2.720 111.869 114.554 0.058 0.000 2.925 183 T HA 0.514 4.864 4.350 -0.000 0.000 0.285 183 T C 0.909 175.685 174.700 0.128 0.000 1.021 183 T CA -0.072 62.066 62.100 0.065 0.000 1.042 183 T CB 1.841 70.749 68.868 0.067 0.000 1.037 183 T HN 0.658 nan 8.240 nan 0.000 0.481 184 A N 2.310 125.196 122.820 0.110 0.000 1.958 184 A HA -0.177 4.143 4.320 -0.000 0.000 0.221 184 A C 2.473 180.190 177.584 0.221 0.000 1.178 184 A CA 1.355 53.497 52.037 0.176 0.000 0.642 184 A CB -0.701 18.369 19.000 0.117 0.000 0.816 184 A HN 0.817 nan 8.150 nan 0.000 0.453 185 R N -0.551 120.040 120.500 0.151 0.000 2.126 185 R HA -0.141 4.199 4.340 -0.000 0.000 0.224 185 R C 2.548 178.956 176.300 0.181 0.000 1.128 185 R CA 1.620 57.798 56.100 0.130 0.000 0.895 185 R CB -1.630 28.726 30.300 0.093 0.000 0.817 185 R HN 0.528 nan 8.270 nan 0.000 0.435 186 A N 1.871 124.821 122.820 0.217 0.000 1.940 186 A HA -0.236 4.084 4.320 -0.000 0.000 0.221 186 A C 2.141 180.019 177.584 0.489 0.000 1.190 186 A CA 1.847 54.091 52.037 0.345 0.000 0.647 186 A CB -1.330 17.848 19.000 0.297 0.000 0.821 186 A HN 0.741 nan 8.150 nan 0.000 0.457 187 W N 0.812 122.239 121.300 0.211 0.000 2.321 187 W HA -0.235 4.424 4.660 -0.000 0.000 0.306 187 W C 1.625 178.323 176.519 0.298 0.000 1.217 187 W CA 2.068 59.534 57.345 0.203 0.000 1.257 187 W CB -0.167 29.311 29.460 0.032 0.000 1.145 187 W HN 0.581 nan 8.180 nan 0.000 0.509 188 E N -0.170 119.988 120.200 -0.069 0.000 2.230 188 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 188 E C 2.206 178.739 176.600 -0.112 0.000 0.987 188 E CA 0.321 56.587 56.400 -0.223 0.000 0.841 188 E CB -0.447 29.215 29.700 -0.063 0.000 0.783 188 E HN 0.182 nan 8.360 nan 0.000 0.481 189 R N 0.858 121.353 120.500 -0.008 0.000 2.293 189 R HA -0.074 4.266 4.340 -0.000 0.000 0.219 189 R C -0.181 175.934 176.300 -0.309 0.000 1.091 189 R CA 0.814 56.838 56.100 -0.127 0.000 1.004 189 R CB 0.055 30.283 30.300 -0.120 0.000 0.865 189 R HN 0.199 nan 8.270 nan 0.000 0.469 190 H N -2.364 116.639 119.070 -0.111 0.000 2.710 190 H HA 0.280 4.836 4.556 -0.000 0.000 0.361 190 H C 0.528 175.699 175.328 -0.262 0.000 1.175 190 H CA -0.575 55.348 56.048 -0.207 0.000 1.206 190 H CB 2.204 31.753 29.762 -0.355 0.000 1.750 190 H HN -0.165 nan 8.280 nan 0.000 0.553 191 S N -0.115 115.515 115.700 -0.117 0.000 2.439 191 S HA 0.067 4.537 4.470 -0.000 0.000 0.224 191 S C 0.167 174.680 174.600 -0.145 0.000 1.029 191 S CA 0.696 58.820 58.200 -0.127 0.000 0.946 191 S CB 0.169 63.315 63.200 -0.090 0.000 0.797 191 S HN 0.705 nan 8.310 nan 0.000 0.504 192 S N -0.470 115.087 115.700 -0.238 0.000 2.567 192 S HA 0.674 5.144 4.470 -0.000 0.000 0.270 192 S C -1.995 172.389 174.600 -0.360 0.000 1.152 192 S CA -0.925 57.177 58.200 -0.164 0.000 0.835 192 S CB 0.821 63.988 63.200 -0.055 0.000 1.115 192 S HN 0.159 nan 8.310 nan 0.000 0.459 193 Y N 0.355 120.734 120.300 0.132 0.000 2.406 193 Y HA 0.747 5.296 4.550 -0.000 0.000 0.340 193 Y C 0.182 176.173 175.900 0.152 0.000 0.975 193 Y CA -0.586 57.636 58.100 0.203 0.000 1.056 193 Y CB 2.472 41.153 38.460 0.369 0.000 1.210 193 Y HN 0.838 nan 8.280 nan 0.000 0.448 194 S N 2.165 118.000 115.700 0.226 0.000 2.478 194 S HA 0.455 4.925 4.470 -0.000 0.000 0.312 194 S C -1.147 173.314 174.600 -0.231 0.000 1.094 194 S CA -0.557 57.651 58.200 0.012 0.000 1.081 194 S CB 0.637 63.826 63.200 -0.019 0.000 1.007 194 S HN 0.850 nan 8.310 nan 0.000 0.475 195 c N 6.202 124.494 118.600 -0.513 0.000 2.265 195 c HA 0.605 5.175 4.570 -0.000 0.000 0.332 195 c C -0.083 173.682 174.090 -0.543 0.000 1.248 195 c CA -0.345 55.370 56.329 -1.023 0.000 1.727 195 c CB -0.599 41.264 42.510 -1.079 0.000 2.348 195 c HN 0.929 nan 8.230 nan 0.000 0.519 196 Q N 5.108 124.632 119.800 -0.460 0.000 2.322 196 Q HA 0.698 5.038 4.340 -0.000 0.000 0.265 196 Q C -1.609 174.255 176.000 -0.225 0.000 0.985 196 Q CA -0.462 55.186 55.803 -0.259 0.000 0.849 196 Q CB 1.668 30.309 28.738 -0.160 0.000 1.274 196 Q HN 0.686 nan 8.270 nan 0.000 0.449 197 V N 3.168 122.971 119.914 -0.186 0.000 2.555 197 V HA 0.494 4.614 4.120 -0.000 0.000 0.302 197 V C -0.428 175.613 176.094 -0.089 0.000 1.038 197 V CA -0.589 61.612 62.300 -0.164 0.000 0.887 197 V CB 2.115 33.802 31.823 -0.228 0.000 0.991 197 V HN 0.868 nan 8.190 nan 0.000 0.434 198 T N 4.410 118.930 114.554 -0.056 0.000 2.786 198 T HA 0.483 4.833 4.350 -0.000 0.000 0.283 198 T C -0.884 173.844 174.700 0.046 0.000 0.992 198 T CA -0.283 61.815 62.100 -0.003 0.000 0.954 198 T CB 0.279 69.136 68.868 -0.018 0.000 0.934 198 T HN 0.783 nan 8.240 nan 0.000 0.440 199 H N 2.887 121.932 119.070 -0.041 0.000 2.856 199 H HA 0.175 4.730 4.556 -0.000 0.000 0.355 199 H C -0.568 174.715 175.328 -0.074 0.000 1.079 199 H CA -0.460 55.565 56.048 -0.039 0.000 1.240 199 H CB 1.181 30.928 29.762 -0.025 0.000 1.701 199 H HN 0.550 nan 8.280 nan 0.000 0.527 200 E N 3.494 123.330 120.200 -0.606 0.000 2.199 200 E HA -0.238 4.112 4.350 -0.000 0.000 0.208 200 E C 1.083 177.371 176.600 -0.521 0.000 1.310 200 E CA 1.429 57.491 56.400 -0.562 0.000 0.709 200 E CB -1.694 27.609 29.700 -0.663 0.000 1.127 200 E HN 1.118 nan 8.360 nan 0.000 0.354 201 G N -0.212 108.386 108.800 -0.337 0.000 2.383 201 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.229 201 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.229 201 G C 0.069 174.856 174.900 -0.188 0.000 1.089 201 G CA 0.659 45.591 45.100 -0.279 0.000 0.640 201 G HN 0.703 nan 8.290 nan 0.000 0.510 202 H N 0.208 119.266 119.070 -0.020 0.000 2.616 202 H HA 0.833 5.389 4.556 0.000 0.000 0.353 202 H C -0.168 175.159 175.328 -0.002 0.000 1.170 202 H CA -0.278 55.767 56.048 -0.005 0.000 1.212 202 H CB 0.958 30.723 29.762 0.006 0.000 1.653 202 H HN 0.167 nan 8.280 nan 0.000 0.537 203 T N 1.298 115.936 114.554 0.140 0.000 2.895 203 T HA 0.567 4.917 4.350 -0.000 0.000 0.283 203 T C -0.530 174.173 174.700 0.005 0.000 1.014 203 T CA -0.758 61.371 62.100 0.048 0.000 1.037 203 T CB 1.286 70.159 68.868 0.008 0.000 1.006 203 T HN 0.424 nan 8.240 nan 0.000 0.468 204 V N 3.031 122.924 119.914 -0.035 0.000 2.638 204 V HA 0.596 4.716 4.120 -0.000 0.000 0.306 204 V C -0.583 175.449 176.094 -0.104 0.000 1.052 204 V CA -0.906 61.351 62.300 -0.071 0.000 0.885 204 V CB 1.795 33.567 31.823 -0.086 0.000 0.999 204 V HN 1.036 nan 8.190 nan 0.000 0.424 205 E N 3.681 123.820 120.200 -0.102 0.000 2.343 205 E HA 0.723 5.073 4.350 -0.000 0.000 0.278 205 E C -1.643 174.888 176.600 -0.115 0.000 0.910 205 E CA -1.141 55.182 56.400 -0.127 0.000 0.757 205 E CB 3.065 32.698 29.700 -0.112 0.000 1.218 205 E HN 0.449 nan 8.360 nan 0.000 0.435 206 K N 1.110 121.426 120.400 -0.141 0.000 2.395 206 K HA 0.656 4.976 4.320 -0.000 0.000 0.247 206 K C -1.137 175.412 176.600 -0.085 0.000 0.973 206 K CA -1.010 55.214 56.287 -0.106 0.000 0.828 206 K CB 2.395 34.826 32.500 -0.115 0.000 1.272 206 K HN 0.557 nan 8.250 nan 0.000 0.439 207 S N 0.614 116.299 115.700 -0.026 0.000 2.618 207 S HA 0.675 5.145 4.470 -0.000 0.000 0.277 207 S C -1.847 172.805 174.600 0.087 0.000 1.138 207 S CA -0.838 57.387 58.200 0.040 0.000 0.844 207 S CB 1.329 64.548 63.200 0.032 0.000 1.127 207 S HN 0.447 nan 8.310 nan 0.000 0.474 208 L N -0.298 121.035 121.223 0.183 0.000 2.445 208 L HA 0.849 5.189 4.340 -0.000 0.000 0.262 208 L C -0.416 176.611 176.870 0.261 0.000 0.974 208 L CA -0.678 54.293 54.840 0.219 0.000 0.822 208 L CB 1.517 43.745 42.059 0.282 0.000 1.339 208 L HN 0.491 nan 8.230 nan 0.000 0.409 209 S N 0.887 116.691 115.700 0.173 0.000 2.433 209 S HA 0.675 5.145 4.470 -0.000 0.000 0.310 209 S C 1.354 175.963 174.600 0.015 0.000 1.097 209 S CA 0.010 58.255 58.200 0.074 0.000 1.103 209 S CB 1.282 64.494 63.200 0.020 0.000 0.992 209 S HN 1.154 nan 8.310 nan 0.000 0.469 210 A N 4.294 126.952 122.820 -0.270 0.000 2.117 210 A HA 0.101 4.421 4.320 -0.000 0.000 0.224 210 A C 1.237 178.712 177.584 -0.182 0.000 1.167 210 A CA 1.942 53.555 52.037 -0.706 0.000 0.664 210 A CB -0.862 17.440 19.000 -1.164 0.000 0.811 210 A HN 1.157 nan 8.150 nan 0.000 0.470 211 A N 0.000 122.768 122.820 -0.086 0.000 2.254 211 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 211 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 211 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486