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 1oni_1_H DATA FIRST_RESID 2 DATA SEQUENCE SSLIRRVIST AKAPGAIGPY SQAVLVDRTI YISGQIGMDP SSGQLVSGGV DATA SEQUENCE AEEAKQALKN MGEILKAAGC DFTNVVKTTV LLADINDFNT VNEIYKQYFK DATA SEQUENCE SNFPARAAYQ VAALPKGSRI EIEAVAIQGP LTTAS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.010 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.204 63.200 0.007 0.000 0.593 3 S N 2.896 118.602 115.700 0.009 0.000 2.506 3 S HA 0.425 4.894 4.470 -0.001 0.000 0.291 3 S C -0.311 174.296 174.600 0.011 0.000 1.230 3 S CA -0.027 58.179 58.200 0.009 0.000 1.107 3 S CB -0.720 62.485 63.200 0.008 0.000 0.942 3 S HN 0.356 nan 8.310 nan 0.000 0.502 4 L N 5.562 126.794 121.223 0.014 0.000 2.357 4 L HA 0.483 4.822 4.340 -0.001 0.000 0.273 4 L C 0.052 176.933 176.870 0.017 0.000 1.080 4 L CA -0.943 53.907 54.840 0.017 0.000 0.803 4 L CB 0.890 42.963 42.059 0.023 0.000 1.174 4 L HN 0.444 nan 8.230 nan 0.000 0.443 5 I N 2.768 123.349 120.570 0.017 0.000 2.353 5 I HA 0.328 4.498 4.170 -0.001 0.000 0.293 5 I C 0.171 176.302 176.117 0.023 0.000 0.992 5 I CA -0.222 61.089 61.300 0.017 0.000 1.268 5 I CB 1.183 39.191 38.000 0.013 0.000 1.387 5 I HN 0.669 nan 8.210 nan 0.000 0.478 6 R N 6.327 126.841 120.500 0.024 0.000 2.460 6 R HA 0.625 4.965 4.340 -0.001 0.000 0.303 6 R C -0.956 175.359 176.300 0.026 0.000 0.968 6 R CA -0.695 55.423 56.100 0.032 0.000 0.889 6 R CB 1.506 31.826 30.300 0.033 0.000 1.123 6 R HN 0.643 nan 8.270 nan 0.000 0.455 7 R N 3.108 123.626 120.500 0.030 0.000 2.476 7 R HA 0.315 4.654 4.340 -0.001 0.000 0.305 7 R C -1.135 175.182 176.300 0.028 0.000 0.965 7 R CA -0.709 55.404 56.100 0.023 0.000 0.867 7 R CB 2.351 32.661 30.300 0.017 0.000 1.176 7 R HN 0.392 nan 8.270 nan 0.000 0.447 8 V N 5.988 125.915 119.914 0.022 0.000 2.427 8 V HA 0.159 4.278 4.120 -0.001 0.000 0.268 8 V C 0.510 176.614 176.094 0.017 0.000 1.046 8 V CA -0.313 62.001 62.300 0.023 0.000 0.970 8 V CB 0.763 32.594 31.823 0.013 0.000 1.001 8 V HN 0.571 nan 8.190 nan 0.000 0.476 9 I N 4.451 125.035 120.570 0.024 0.000 2.441 9 I HA 0.354 4.524 4.170 -0.001 0.000 0.287 9 I C 0.457 176.581 176.117 0.012 0.000 1.049 9 I CA 0.648 61.957 61.300 0.015 0.000 1.381 9 I CB 1.080 39.090 38.000 0.017 0.000 1.409 9 I HN 0.646 nan 8.210 nan 0.000 0.523 10 S N 4.251 119.953 115.700 0.003 0.000 2.614 10 S HA 0.564 5.034 4.470 -0.001 0.000 0.275 10 S C -0.659 173.939 174.600 -0.003 0.000 1.161 10 S CA -0.384 57.816 58.200 -0.001 0.000 0.969 10 S CB 1.375 64.570 63.200 -0.009 0.000 1.059 10 S HN 0.785 nan 8.310 nan 0.000 0.482 11 T N 2.746 117.300 114.554 -0.000 0.000 2.912 11 T HA 0.657 5.006 4.350 -0.001 0.000 0.299 11 T C 0.875 175.576 174.700 0.001 0.000 1.052 11 T CA 0.103 62.202 62.100 -0.002 0.000 0.996 11 T CB 1.314 70.181 68.868 -0.003 0.000 1.070 11 T HN 0.813 nan 8.240 nan 0.000 0.465 12 A N 3.531 126.351 122.820 -0.000 0.000 2.168 12 A HA 0.143 4.462 4.320 -0.001 0.000 0.215 12 A C 1.826 179.414 177.584 0.006 0.000 1.152 12 A CA 0.835 52.873 52.037 0.002 0.000 0.716 12 A CB -0.331 18.669 19.000 -0.000 0.000 0.794 12 A HN 0.856 nan 8.150 nan 0.000 0.465 13 K N -0.346 120.057 120.400 0.006 0.000 2.487 13 K HA 0.308 4.628 4.320 -0.001 0.000 0.192 13 K C 0.417 177.026 176.600 0.015 0.000 1.027 13 K CA 0.454 56.747 56.287 0.010 0.000 1.054 13 K CB 0.007 32.511 32.500 0.008 0.000 0.824 13 K HN 0.457 nan 8.250 nan 0.000 0.510 14 A N 1.729 124.559 122.820 0.016 0.000 2.430 14 A HA 0.538 4.858 4.320 -0.001 0.000 0.300 14 A C -2.782 174.819 177.584 0.029 0.000 1.124 14 A CA -1.935 50.117 52.037 0.025 0.000 0.766 14 A CB 0.937 19.953 19.000 0.026 0.000 1.328 14 A HN -0.167 nan 8.150 nan 0.000 0.424 15 P HA 0.221 nan 4.420 nan 0.000 0.265 15 P C 0.448 177.777 177.300 0.049 0.000 1.193 15 P CA 0.550 63.677 63.100 0.045 0.000 0.765 15 P CB 0.480 32.215 31.700 0.059 0.000 0.823 16 G N 2.556 111.371 108.800 0.025 0.000 2.491 16 G HA2 0.339 4.298 3.960 -0.001 0.000 0.238 16 G HA3 0.339 4.298 3.960 -0.001 0.000 0.238 16 G C -0.072 174.810 174.900 -0.029 0.000 1.277 16 G CA -0.315 44.781 45.100 -0.006 0.000 0.851 16 G HN 0.578 nan 8.290 nan 0.000 0.573 17 A N 2.353 125.093 122.820 -0.133 0.000 2.922 17 A HA 0.394 4.713 4.320 -0.001 0.000 0.298 17 A C 0.934 178.237 177.584 -0.468 0.000 1.588 17 A CA -0.566 51.197 52.037 -0.457 0.000 1.288 17 A CB -0.659 18.037 19.000 -0.507 0.000 1.130 17 A HN 1.074 nan 8.150 nan 0.000 0.557 18 I N -0.094 120.302 120.570 -0.291 0.000 3.585 18 I HA 0.610 4.779 4.170 -0.001 0.000 0.325 18 I C 0.415 176.444 176.117 -0.147 0.000 1.370 18 I CA 0.012 61.216 61.300 -0.159 0.000 1.298 18 I CB -0.201 37.771 38.000 -0.047 0.000 1.387 18 I HN 0.353 nan 8.210 nan 0.000 0.466 19 G N 2.672 111.283 108.800 -0.314 0.000 2.619 19 G HA2 0.491 4.450 3.960 -0.001 0.000 0.305 19 G HA3 0.491 4.450 3.960 -0.001 0.000 0.305 19 G C -3.060 171.733 174.900 -0.178 0.000 1.330 19 G CA -0.699 44.327 45.100 -0.123 0.000 0.789 19 G HN 0.073 nan 8.290 nan 0.000 0.487 20 P HA 0.330 nan 4.420 nan 0.000 0.219 20 P C -1.565 175.830 177.300 0.158 0.000 1.832 20 P CA -0.109 63.017 63.100 0.043 0.000 1.014 20 P CB -0.839 30.901 31.700 0.068 0.000 1.939 21 Y N -2.735 117.568 120.300 0.005 0.000 2.656 21 Y HA 0.719 5.268 4.550 -0.001 0.000 0.334 21 Y C -0.981 174.925 175.900 0.010 0.000 1.179 21 Y CA -1.334 56.770 58.100 0.008 0.000 1.050 21 Y CB 0.368 38.833 38.460 0.009 0.000 1.308 21 Y HN -0.191 nan 8.280 nan 0.000 0.456 22 S N 0.945 116.751 115.700 0.177 0.000 2.532 22 S HA 0.249 4.719 4.470 -0.001 0.000 0.301 22 S C 0.318 175.026 174.600 0.180 0.000 1.083 22 S CA -0.879 57.374 58.200 0.088 0.000 1.025 22 S CB 1.873 65.112 63.200 0.064 0.000 1.056 22 S HN 0.839 nan 8.310 nan 0.000 0.494 23 Q N 0.841 120.713 119.800 0.121 0.000 2.135 23 Q HA 0.007 4.346 4.340 -0.001 0.000 0.204 23 Q C 0.491 176.558 176.000 0.111 0.000 0.981 23 Q CA 1.219 57.103 55.803 0.136 0.000 0.856 23 Q CB 0.023 28.808 28.738 0.078 0.000 0.902 23 Q HN 0.738 nan 8.270 nan 0.000 0.425 24 A N -0.778 122.096 122.820 0.089 0.000 2.608 24 A HA 0.593 4.913 4.320 -0.001 0.000 0.292 24 A C -1.606 176.030 177.584 0.088 0.000 1.066 24 A CA -0.667 51.424 52.037 0.089 0.000 0.676 24 A CB 1.768 20.804 19.000 0.059 0.000 1.277 24 A HN -0.052 nan 8.150 nan 0.000 0.413 25 V N 1.444 121.430 119.914 0.119 0.000 2.577 25 V HA 0.549 4.668 4.120 -0.001 0.000 0.303 25 V C -0.992 175.182 176.094 0.134 0.000 1.042 25 V CA -0.421 61.950 62.300 0.118 0.000 0.872 25 V CB 1.436 33.335 31.823 0.128 0.000 0.998 25 V HN 0.972 nan 8.190 nan 0.000 0.423 26 L N 7.193 128.465 121.223 0.081 0.000 2.282 26 L HA 0.865 5.205 4.340 -0.001 0.000 0.288 26 L C -0.768 176.143 176.870 0.069 0.000 1.033 26 L CA 0.116 54.989 54.840 0.055 0.000 0.807 26 L CB 1.595 43.667 42.059 0.022 0.000 1.209 26 L HN 0.440 nan 8.230 nan 0.000 0.423 27 V N 4.188 124.149 119.914 0.078 0.000 2.612 27 V HA 0.318 4.438 4.120 -0.001 0.000 0.301 27 V C -0.433 175.692 176.094 0.052 0.000 1.059 27 V CA -0.599 61.745 62.300 0.073 0.000 0.886 27 V CB 1.378 33.265 31.823 0.106 0.000 1.007 27 V HN 0.819 nan 8.190 nan 0.000 0.426 28 D N 4.397 124.817 120.400 0.032 0.000 2.697 28 D HA -0.225 4.414 4.640 -0.001 0.000 0.235 28 D C 1.236 177.541 176.300 0.008 0.000 1.167 28 D CA 1.406 55.420 54.000 0.022 0.000 0.656 28 D CB -0.295 40.524 40.800 0.031 0.000 1.025 28 D HN 0.812 nan 8.370 nan 0.000 0.419 29 R N -2.582 117.916 120.500 -0.003 0.000 3.749 29 R HA -0.165 4.174 4.340 -0.001 0.000 0.476 29 R C -0.092 176.178 176.300 -0.051 0.000 0.814 29 R CA 1.685 57.773 56.100 -0.021 0.000 1.494 29 R CB -2.566 27.724 30.300 -0.016 0.000 2.164 29 R HN 0.464 nan 8.270 nan 0.000 0.473 30 T N 2.138 116.652 114.554 -0.067 0.000 2.767 30 T HA 0.667 5.017 4.350 -0.001 0.000 0.284 30 T C 0.520 175.082 174.700 -0.229 0.000 0.973 30 T CA -0.362 61.627 62.100 -0.186 0.000 0.996 30 T CB 1.506 70.229 68.868 -0.241 0.000 0.927 30 T HN 0.076 nan 8.240 nan 0.000 0.456 31 I N 3.604 124.011 120.570 -0.272 0.000 2.330 31 I HA 0.311 4.481 4.170 -0.001 0.000 0.289 31 I C -0.889 175.062 176.117 -0.277 0.000 1.001 31 I CA -0.916 60.275 61.300 -0.181 0.000 1.193 31 I CB 0.827 38.773 38.000 -0.090 0.000 1.345 31 I HN 0.584 nan 8.210 nan 0.000 0.461 32 Y N 6.796 127.108 120.300 0.021 0.000 2.404 32 Y HA 0.479 5.029 4.550 -0.000 0.000 0.344 32 Y C 0.233 176.149 175.900 0.028 0.000 0.970 32 Y CA -0.431 57.684 58.100 0.025 0.000 1.180 32 Y CB 0.707 39.182 38.460 0.025 0.000 1.138 32 Y HN 0.372 nan 8.280 nan 0.000 0.510 33 I N 2.682 123.333 120.570 0.135 0.000 2.336 33 I HA 0.234 4.404 4.170 -0.001 0.000 0.292 33 I C 0.273 176.447 176.117 0.094 0.000 0.991 33 I CA -0.567 60.790 61.300 0.095 0.000 1.227 33 I CB 1.330 39.364 38.000 0.057 0.000 1.366 33 I HN 0.535 nan 8.210 nan 0.000 0.466 34 S N 3.592 119.343 115.700 0.086 0.000 2.569 34 S HA 0.112 4.582 4.470 -0.001 0.000 0.274 34 S C 0.647 175.260 174.600 0.022 0.000 1.353 34 S CA -0.435 57.793 58.200 0.047 0.000 1.023 34 S CB 0.694 63.926 63.200 0.053 0.000 0.876 34 S HN 0.824 nan 8.310 nan 0.000 0.540 35 G N 1.936 110.725 108.800 -0.018 0.000 2.313 35 G HA2 0.233 4.193 3.960 -0.001 0.000 0.250 35 G HA3 0.233 4.193 3.960 -0.001 0.000 0.250 35 G C -0.410 174.480 174.900 -0.017 0.000 1.281 35 G CA -0.348 44.741 45.100 -0.018 0.000 0.917 35 G HN 0.473 nan 8.290 nan 0.000 0.501 36 Q N 0.720 120.524 119.800 0.008 0.000 2.282 36 Q HA 0.500 4.839 4.340 -0.001 0.000 0.260 36 Q C 0.585 176.587 176.000 0.004 0.000 0.964 36 Q CA -0.474 55.337 55.803 0.014 0.000 0.880 36 Q CB 2.199 30.955 28.738 0.031 0.000 1.286 36 Q HN 0.716 nan 8.270 nan 0.000 0.445 37 I N -2.931 117.640 120.570 0.003 0.000 3.237 37 I HA 0.708 4.878 4.170 -0.001 0.000 0.308 37 I C 0.786 176.905 176.117 0.004 0.000 1.093 37 I CA -1.346 59.953 61.300 -0.001 0.000 1.001 37 I CB 1.487 39.484 38.000 -0.005 0.000 1.245 37 I HN 0.545 nan 8.210 nan 0.000 0.485 38 G N 2.176 110.977 108.800 0.001 0.000 3.397 38 G HA2 0.233 4.193 3.960 -0.001 0.000 0.248 38 G HA3 0.233 4.193 3.960 -0.001 0.000 0.248 38 G C 0.028 174.933 174.900 0.009 0.000 1.284 38 G CA -0.285 44.817 45.100 0.002 0.000 1.570 38 G HN 0.604 nan 8.290 nan 0.000 0.587 39 M N 0.868 120.477 119.600 0.014 0.000 2.180 39 M HA 0.236 4.716 4.480 -0.001 0.000 0.358 39 M C -0.581 175.731 176.300 0.020 0.000 1.233 39 M CA -0.691 54.620 55.300 0.019 0.000 1.114 39 M CB 1.026 33.642 32.600 0.026 0.000 1.594 39 M HN 0.013 nan 8.290 nan 0.000 0.467 40 D N 6.351 126.762 120.400 0.018 0.000 2.312 40 D HA 0.193 4.832 4.640 -0.001 0.000 0.252 40 D C -1.986 174.326 176.300 0.020 0.000 1.150 40 D CA -1.758 52.253 54.000 0.019 0.000 0.870 40 D CB 1.575 42.384 40.800 0.016 0.000 1.153 40 D HN 0.389 nan 8.370 nan 0.000 0.457 41 P HA -0.065 nan 4.420 nan 0.000 0.225 41 P C 1.078 178.388 177.300 0.016 0.000 1.148 41 P CA 0.565 63.678 63.100 0.020 0.000 0.779 41 P CB 0.384 32.096 31.700 0.020 0.000 0.780 42 S N -0.969 114.740 115.700 0.015 0.000 2.486 42 S HA -0.000 4.469 4.470 -0.001 0.000 0.220 42 S C 1.778 176.385 174.600 0.011 0.000 1.011 42 S CA 0.986 59.193 58.200 0.012 0.000 0.921 42 S CB -0.491 62.716 63.200 0.011 0.000 0.785 42 S HN 0.215 nan 8.310 nan 0.000 0.517 43 S N -0.720 114.987 115.700 0.013 0.000 2.512 43 S HA 0.391 4.861 4.470 -0.001 0.000 0.216 43 S C 1.524 176.132 174.600 0.013 0.000 1.006 43 S CA 0.808 59.015 58.200 0.012 0.000 0.915 43 S CB 0.021 63.228 63.200 0.011 0.000 0.824 43 S HN 1.044 nan 8.310 nan 0.000 0.497 44 G N 1.186 109.996 108.800 0.016 0.000 2.166 44 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.260 44 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.260 44 G C -0.189 174.723 174.900 0.019 0.000 0.986 44 G CA 0.719 45.830 45.100 0.019 0.000 0.683 44 G HN 0.670 nan 8.290 nan 0.000 0.527 45 Q N -1.047 118.763 119.800 0.017 0.000 2.399 45 Q HA 0.690 5.030 4.340 -0.001 0.000 0.276 45 Q C 0.191 176.199 176.000 0.014 0.000 1.098 45 Q CA -1.171 54.641 55.803 0.015 0.000 0.827 45 Q CB 1.763 30.508 28.738 0.012 0.000 1.386 45 Q HN 0.241 nan 8.270 nan 0.000 0.443 46 L N 2.006 123.236 121.223 0.012 0.000 2.462 46 L HA 0.094 4.433 4.340 -0.001 0.000 0.272 46 L C 0.436 177.312 176.870 0.010 0.000 1.166 46 L CA -0.558 54.289 54.840 0.011 0.000 0.880 46 L CB 0.129 42.193 42.059 0.008 0.000 1.142 46 L HN 0.461 nan 8.230 nan 0.000 0.473 47 V N 1.210 121.130 119.914 0.010 0.000 3.061 47 V HA 0.083 4.203 4.120 -0.001 0.000 0.306 47 V C 0.765 176.864 176.094 0.008 0.000 1.118 47 V CA -0.598 61.708 62.300 0.010 0.000 1.231 47 V CB 0.610 32.440 31.823 0.011 0.000 0.956 47 V HN 0.894 nan 8.190 nan 0.000 0.499 48 S N 2.348 118.053 115.700 0.008 0.000 2.652 48 S HA 0.784 5.254 4.470 -0.001 0.000 0.270 48 S C 1.118 175.722 174.600 0.007 0.000 1.243 48 S CA 0.025 58.230 58.200 0.007 0.000 0.999 48 S CB 1.053 64.257 63.200 0.007 0.000 0.973 48 S HN 2.604 nan 8.310 nan 0.000 0.544 49 G N -0.401 108.403 108.800 0.006 0.000 2.391 49 G HA2 0.371 4.331 3.960 -0.001 0.000 0.204 49 G HA3 0.371 4.331 3.960 -0.001 0.000 0.204 49 G C 0.907 175.810 174.900 0.005 0.000 1.012 49 G CA 0.231 45.334 45.100 0.005 0.000 0.651 49 G HN 2.455 nan 8.290 nan 0.000 0.494 50 G N -1.765 107.038 108.800 0.005 0.000 2.466 50 G HA2 0.196 4.156 3.960 -0.001 0.000 0.316 50 G HA3 0.196 4.156 3.960 -0.001 0.000 0.316 50 G C 0.831 175.732 174.900 0.002 0.000 1.270 50 G CA 0.869 45.971 45.100 0.004 0.000 0.982 50 G HN 1.526 nan 8.290 nan 0.000 0.506 51 V N 1.037 120.952 119.914 0.001 0.000 2.380 51 V HA -0.014 4.105 4.120 -0.001 0.000 0.251 51 V C 3.255 179.347 176.094 -0.003 0.000 1.063 51 V CA 3.846 66.144 62.300 -0.002 0.000 1.055 51 V CB -1.071 30.751 31.823 -0.002 0.000 0.657 51 V HN 2.044 nan 8.190 nan 0.000 0.455 52 A N -0.533 122.287 122.820 -0.001 0.000 1.865 52 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 52 A C 2.123 179.711 177.584 0.007 0.000 1.191 52 A CA 1.863 53.901 52.037 0.001 0.000 0.623 52 A CB -0.561 18.440 19.000 0.003 0.000 0.826 52 A HN 0.612 nan 8.150 nan 0.000 0.444 53 E N 0.093 120.297 120.200 0.007 0.000 2.106 53 E HA -0.166 4.184 4.350 -0.001 0.000 0.192 53 E C 1.924 178.527 176.600 0.006 0.000 0.984 53 E CA 1.301 57.707 56.400 0.010 0.000 0.806 53 E CB -0.446 29.260 29.700 0.009 0.000 0.750 53 E HN 0.781 nan 8.360 nan 0.000 0.458 54 E N 0.984 121.185 120.200 0.002 0.000 2.077 54 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 54 E C 2.096 178.690 176.600 -0.010 0.000 0.989 54 E CA 0.956 57.355 56.400 -0.002 0.000 0.800 54 E CB -0.124 29.575 29.700 -0.002 0.000 0.746 54 E HN 0.188 nan 8.360 nan 0.000 0.452 55 A N 1.725 124.538 122.820 -0.011 0.000 1.908 55 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 55 A C 2.037 179.587 177.584 -0.056 0.000 1.181 55 A CA 1.561 53.585 52.037 -0.021 0.000 0.627 55 A CB -0.340 18.656 19.000 -0.008 0.000 0.818 55 A HN 0.037 nan 8.150 nan 0.000 0.445 56 K N -1.216 119.167 120.400 -0.028 0.000 2.002 56 K HA -0.229 4.091 4.320 -0.001 0.000 0.209 56 K C 2.434 179.001 176.600 -0.056 0.000 1.048 56 K CA 1.802 58.075 56.287 -0.024 0.000 0.930 56 K CB -0.142 32.386 32.500 0.047 0.000 0.714 56 K HN 0.466 nan 8.250 nan 0.000 0.438 57 Q N 0.435 120.224 119.800 -0.020 0.000 2.084 57 Q HA -0.099 4.240 4.340 -0.001 0.000 0.202 57 Q C 1.691 177.677 176.000 -0.024 0.000 0.978 57 Q CA 1.929 57.727 55.803 -0.008 0.000 0.844 57 Q CB -0.282 28.459 28.738 0.005 0.000 0.898 57 Q HN 0.350 nan 8.270 nan 0.000 0.426 58 A N 0.032 122.830 122.820 -0.036 0.000 1.908 58 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 58 A C 2.098 179.654 177.584 -0.045 0.000 1.181 58 A CA 1.559 53.581 52.037 -0.026 0.000 0.627 58 A CB -0.792 18.199 19.000 -0.015 0.000 0.818 58 A HN 0.452 nan 8.150 nan 0.000 0.445 59 L N -0.848 120.280 121.223 -0.158 0.000 2.141 59 L HA -0.142 4.198 4.340 -0.001 0.000 0.209 59 L C 2.580 179.387 176.870 -0.105 0.000 1.094 59 L CA 1.715 56.390 54.840 -0.275 0.000 0.763 59 L CB -0.336 41.161 42.059 -0.936 0.000 0.908 59 L HN 0.478 nan 8.230 nan 0.000 0.437 60 K N 0.224 120.577 120.400 -0.079 0.000 2.057 60 K HA -0.171 4.149 4.320 -0.001 0.000 0.206 60 K C 1.938 178.584 176.600 0.078 0.000 1.050 60 K CA 1.353 57.692 56.287 0.088 0.000 0.935 60 K CB 0.063 32.613 32.500 0.084 0.000 0.715 60 K HN 0.230 nan 8.250 nan 0.000 0.439 61 N N 1.054 119.777 118.700 0.038 0.000 2.069 61 N HA -0.222 4.517 4.740 -0.001 0.000 0.191 61 N C 1.714 177.238 175.510 0.024 0.000 1.031 61 N CA 1.700 54.769 53.050 0.031 0.000 0.852 61 N CB -0.271 38.232 38.487 0.027 0.000 1.018 61 N HN 0.337 nan 8.380 nan 0.000 0.423 62 M N 0.483 120.105 119.600 0.037 0.000 2.117 62 M HA -0.087 4.392 4.480 -0.001 0.000 0.262 62 M C 1.915 178.146 176.300 -0.115 0.000 1.065 62 M CA 1.920 57.229 55.300 0.015 0.000 1.114 62 M CB -0.436 32.226 32.600 0.103 0.000 1.361 62 M HN 0.135 nan 8.290 nan 0.000 0.408 63 G N 0.214 108.948 108.800 -0.110 0.000 2.440 63 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 63 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 63 G C 1.311 176.101 174.900 -0.182 0.000 1.154 63 G CA 0.921 45.810 45.100 -0.351 0.000 0.767 63 G HN 0.484 nan 8.290 nan 0.000 0.552 64 E N 0.322 120.487 120.200 -0.057 0.000 2.150 64 E HA -0.009 4.340 4.350 -0.001 0.000 0.193 64 E C 2.586 179.155 176.600 -0.051 0.000 0.985 64 E CA 0.341 56.718 56.400 -0.037 0.000 0.814 64 E CB -0.128 29.570 29.700 -0.002 0.000 0.752 64 E HN 0.539 nan 8.360 nan 0.000 0.466 65 I N 0.608 121.145 120.570 -0.054 0.000 2.286 65 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 65 I C 2.351 178.424 176.117 -0.073 0.000 1.104 65 I CA 0.637 61.912 61.300 -0.042 0.000 1.397 65 I CB -0.180 37.811 38.000 -0.016 0.000 1.072 65 I HN 0.038 nan 8.210 nan 0.000 0.417 66 L N 0.705 121.846 121.223 -0.137 0.000 2.017 66 L HA -0.246 4.093 4.340 -0.001 0.000 0.208 66 L C 2.627 179.423 176.870 -0.123 0.000 1.073 66 L CA 1.550 56.292 54.840 -0.163 0.000 0.745 66 L CB -0.578 41.296 42.059 -0.307 0.000 0.894 66 L HN 0.190 nan 8.230 nan 0.000 0.432 67 K N 0.372 120.698 120.400 -0.123 0.000 2.103 67 K HA -0.213 4.107 4.320 -0.001 0.000 0.207 67 K C 2.037 178.607 176.600 -0.050 0.000 1.048 67 K CA 1.452 57.692 56.287 -0.078 0.000 0.930 67 K CB -0.124 32.340 32.500 -0.061 0.000 0.716 67 K HN 0.290 nan 8.250 nan 0.000 0.444 68 A N 0.442 123.236 122.820 -0.044 0.000 2.067 68 A HA 0.025 4.345 4.320 -0.001 0.000 0.219 68 A C 1.998 179.567 177.584 -0.025 0.000 1.158 68 A CA 1.464 53.484 52.037 -0.027 0.000 0.661 68 A CB -0.388 18.600 19.000 -0.019 0.000 0.801 68 A HN 0.443 nan 8.150 nan 0.000 0.452 69 A N -1.185 121.615 122.820 -0.034 0.000 2.307 69 A HA 0.452 4.771 4.320 -0.001 0.000 0.218 69 A C 1.457 179.022 177.584 -0.032 0.000 1.228 69 A CA 0.774 52.794 52.037 -0.029 0.000 0.857 69 A CB -1.063 17.918 19.000 -0.032 0.000 0.897 69 A HN 1.785 nan 8.150 nan 0.000 0.495 70 G N -0.818 107.961 108.800 -0.035 0.000 2.359 70 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.298 70 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.298 70 G C 0.041 174.917 174.900 -0.039 0.000 1.030 70 G CA 0.365 45.446 45.100 -0.032 0.000 1.149 70 G HN 0.646 nan 8.290 nan 0.000 0.512 71 C N 0.006 119.271 119.300 -0.058 0.000 3.259 71 C HA 0.943 5.402 4.460 -0.001 0.000 0.328 71 C C 0.071 174.998 174.990 -0.105 0.000 1.425 71 C CA 0.031 59.008 59.018 -0.068 0.000 1.465 71 C CB 2.147 29.843 27.740 -0.072 0.000 1.890 71 C HN 0.908 nan 8.230 nan 0.000 0.450 72 D N -1.255 119.084 120.400 -0.101 0.000 2.801 72 D HA 0.394 5.034 4.640 -0.001 0.000 0.277 72 D C 0.155 176.354 176.300 -0.168 0.000 1.125 72 D CA -0.718 53.191 54.000 -0.151 0.000 1.102 72 D CB -0.124 40.657 40.800 -0.031 0.000 1.400 72 D HN 0.309 nan 8.370 nan 0.000 0.601 73 F N -0.214 119.730 119.950 -0.009 0.000 2.365 73 F HA -0.039 4.487 4.527 -0.001 0.000 0.300 73 F C 2.497 178.372 175.800 0.125 0.000 1.090 73 F CA 1.535 59.542 58.000 0.011 0.000 1.408 73 F CB -0.345 38.508 39.000 -0.244 0.000 1.060 73 F HN 0.469 nan 8.300 nan 0.000 0.534 74 T N -3.126 111.549 114.554 0.203 0.000 3.051 74 T HA -0.128 4.222 4.350 -0.001 0.000 0.269 74 T C 1.331 176.102 174.700 0.118 0.000 1.127 74 T CA 1.329 63.523 62.100 0.156 0.000 1.107 74 T CB -0.648 68.270 68.868 0.083 0.000 0.898 74 T HN 0.229 nan 8.240 nan 0.000 0.517 75 N N 0.712 119.465 118.700 0.088 0.000 2.494 75 N HA 0.133 4.873 4.740 -0.001 0.000 0.182 75 N C -0.135 175.414 175.510 0.064 0.000 1.076 75 N CA 0.040 53.117 53.050 0.047 0.000 0.908 75 N CB -0.010 38.478 38.487 0.001 0.000 0.967 75 N HN 0.279 nan 8.380 nan 0.000 0.449 76 V N 1.639 121.638 119.914 0.142 0.000 2.521 76 V HA 0.023 4.142 4.120 -0.001 0.000 0.286 76 V C 1.342 177.483 176.094 0.079 0.000 1.034 76 V CA -0.050 62.332 62.300 0.136 0.000 1.045 76 V CB 1.270 33.265 31.823 0.287 0.000 0.974 76 V HN 0.142 nan 8.190 nan 0.000 0.480 77 V N 1.466 121.398 119.914 0.029 0.000 3.635 77 V HA 0.495 4.614 4.120 -0.001 0.000 0.266 77 V C 0.273 176.373 176.094 0.010 0.000 1.316 77 V CA 0.384 62.696 62.300 0.019 0.000 1.060 77 V CB 0.224 32.051 31.823 0.007 0.000 0.820 77 V HN 0.739 nan 8.190 nan 0.000 0.447 78 K N 1.443 121.844 120.400 0.001 0.000 2.557 78 K HA 0.666 4.985 4.320 -0.001 0.000 0.261 78 K C -0.729 175.874 176.600 0.005 0.000 0.932 78 K CA 0.581 56.872 56.287 0.006 0.000 0.829 78 K CB 2.108 34.623 32.500 0.025 0.000 1.358 78 K HN 0.506 nan 8.250 nan 0.000 0.430 79 T N -1.032 113.525 114.554 0.004 0.000 2.883 79 T HA 0.717 5.066 4.350 -0.001 0.000 0.296 79 T C -0.952 173.763 174.700 0.024 0.000 1.117 79 T CA -0.737 61.378 62.100 0.026 0.000 1.006 79 T CB 1.754 70.649 68.868 0.046 0.000 1.191 79 T HN 0.390 nan 8.240 nan 0.000 0.508 80 T N 1.352 115.919 114.554 0.022 0.000 2.841 80 T HA 0.588 4.938 4.350 -0.001 0.000 0.285 80 T C -0.802 173.857 174.700 -0.069 0.000 0.991 80 T CA -0.592 61.495 62.100 -0.021 0.000 0.966 80 T CB 1.478 70.345 68.868 -0.002 0.000 0.962 80 T HN 0.668 nan 8.240 nan 0.000 0.438 81 V N 5.096 124.924 119.914 -0.143 0.000 2.328 81 V HA 0.428 4.547 4.120 -0.001 0.000 0.278 81 V C -0.405 175.522 176.094 -0.278 0.000 1.021 81 V CA -0.733 61.477 62.300 -0.149 0.000 0.838 81 V CB 0.802 32.541 31.823 -0.141 0.000 0.999 81 V HN 0.702 nan 8.190 nan 0.000 0.447 82 L N 6.684 127.765 121.223 -0.238 0.000 2.272 82 L HA 0.603 4.942 4.340 -0.001 0.000 0.289 82 L C -0.438 176.347 176.870 -0.142 0.000 1.032 82 L CA -0.159 54.511 54.840 -0.283 0.000 0.810 82 L CB 1.087 43.021 42.059 -0.208 0.000 1.205 82 L HN 0.400 nan 8.230 nan 0.000 0.422 83 L N 2.131 123.286 121.223 -0.114 0.000 2.334 83 L HA 0.590 4.930 4.340 -0.001 0.000 0.273 83 L C 1.069 177.931 176.870 -0.014 0.000 1.013 83 L CA -0.498 54.319 54.840 -0.039 0.000 0.816 83 L CB 1.869 43.929 42.059 0.002 0.000 1.278 83 L HN 0.730 nan 8.230 nan 0.000 0.431 84 A N 0.617 123.435 122.820 -0.004 0.000 2.067 84 A HA -0.025 4.294 4.320 -0.001 0.000 0.217 84 A C 0.392 177.985 177.584 0.015 0.000 1.156 84 A CA 1.078 53.119 52.037 0.006 0.000 0.683 84 A CB -0.154 18.849 19.000 0.004 0.000 0.808 84 A HN 0.742 nan 8.150 nan 0.000 0.455 85 D N -1.614 118.798 120.400 0.020 0.000 2.602 85 D HA 0.293 4.933 4.640 -0.001 0.000 0.245 85 D C 0.302 176.628 176.300 0.043 0.000 1.325 85 D CA -0.591 53.425 54.000 0.027 0.000 0.952 85 D CB 0.954 41.768 40.800 0.023 0.000 1.317 85 D HN -0.049 nan 8.370 nan 0.000 0.577 86 I N 3.672 124.268 120.570 0.043 0.000 2.423 86 I HA -0.196 3.974 4.170 -0.001 0.000 0.254 86 I C 1.439 177.601 176.117 0.075 0.000 1.151 86 I CA 1.128 62.461 61.300 0.054 0.000 1.421 86 I CB 0.005 38.016 38.000 0.019 0.000 1.079 86 I HN 0.361 nan 8.210 nan 0.000 0.431 87 N N 0.625 119.358 118.700 0.055 0.000 2.520 87 N HA -0.135 4.605 4.740 -0.001 0.000 0.185 87 N C 0.914 176.470 175.510 0.076 0.000 1.068 87 N CA 0.906 53.991 53.050 0.059 0.000 0.911 87 N CB -0.327 38.181 38.487 0.035 0.000 0.961 87 N HN 0.442 nan 8.380 nan 0.000 0.446 88 D N -0.457 119.989 120.400 0.077 0.000 2.340 88 D HA -0.012 4.627 4.640 -0.001 0.000 0.220 88 D C 1.424 177.764 176.300 0.067 0.000 1.039 88 D CA -0.199 53.834 54.000 0.055 0.000 0.866 88 D CB -0.166 40.652 40.800 0.029 0.000 0.913 88 D HN 0.142 nan 8.370 nan 0.000 0.523 89 F N 2.306 122.238 119.950 -0.030 0.000 2.043 89 F HA -0.292 4.234 4.527 -0.001 0.000 0.297 89 F C 1.797 177.573 175.800 -0.041 0.000 1.118 89 F CA 1.800 59.773 58.000 -0.045 0.000 1.202 89 F CB -0.451 38.521 39.000 -0.046 0.000 0.965 89 F HN -0.059 nan 8.300 nan 0.000 0.482 90 N N -1.107 117.598 118.700 0.008 0.000 2.094 90 N HA -0.207 4.532 4.740 -0.001 0.000 0.191 90 N C 1.690 177.114 175.510 -0.143 0.000 1.023 90 N CA 1.868 54.865 53.050 -0.087 0.000 0.857 90 N CB -0.345 38.166 38.487 0.040 0.000 1.013 90 N HN 0.312 nan 8.380 nan 0.000 0.426 91 T N 0.503 115.008 114.554 -0.083 0.000 2.622 91 T HA -0.119 4.230 4.350 -0.001 0.000 0.266 91 T C 2.111 176.753 174.700 -0.097 0.000 1.047 91 T CA 1.070 63.131 62.100 -0.065 0.000 1.159 91 T CB -0.446 68.404 68.868 -0.031 0.000 0.863 91 T HN -0.013 nan 8.240 nan 0.000 0.422 92 V N 2.133 121.967 119.914 -0.133 0.000 2.324 92 V HA -0.216 3.904 4.120 -0.001 0.000 0.250 92 V C 2.485 178.474 176.094 -0.175 0.000 1.060 92 V CA 1.847 64.067 62.300 -0.134 0.000 1.042 92 V CB -0.757 30.973 31.823 -0.155 0.000 0.650 92 V HN 0.431 nan 8.190 nan 0.000 0.450 93 N N 0.077 118.548 118.700 -0.382 0.000 2.104 93 N HA -0.202 4.537 4.740 -0.001 0.000 0.190 93 N C 1.819 177.258 175.510 -0.119 0.000 1.024 93 N CA 1.595 54.417 53.050 -0.380 0.000 0.853 93 N CB -0.252 37.843 38.487 -0.653 0.000 1.008 93 N HN 0.568 nan 8.380 nan 0.000 0.424 94 E N 0.152 120.292 120.200 -0.101 0.000 2.153 94 E HA -0.095 4.255 4.350 -0.001 0.000 0.194 94 E C 1.622 178.233 176.600 0.017 0.000 0.988 94 E CA 0.967 57.347 56.400 -0.033 0.000 0.811 94 E CB -0.223 29.457 29.700 -0.032 0.000 0.746 94 E HN 0.318 nan 8.360 nan 0.000 0.466 95 I N -0.024 120.568 120.570 0.037 0.000 2.277 95 I HA -0.175 3.994 4.170 -0.001 0.000 0.243 95 I C 2.111 178.342 176.117 0.190 0.000 1.094 95 I CA 1.024 62.383 61.300 0.097 0.000 1.393 95 I CB -1.405 36.641 38.000 0.077 0.000 1.078 95 I HN 0.203 nan 8.210 nan 0.000 0.417 96 Y N 2.430 122.748 120.300 0.030 0.000 2.151 96 Y HA -0.283 4.267 4.550 -0.001 0.000 0.284 96 Y C 2.532 178.518 175.900 0.143 0.000 1.166 96 Y CA 1.970 60.131 58.100 0.102 0.000 1.163 96 Y CB -0.171 38.309 38.460 0.033 0.000 0.974 96 Y HN 0.068 nan 8.280 nan 0.000 0.511 97 K N -0.152 120.394 120.400 0.244 0.000 2.281 97 K HA -0.229 4.090 4.320 -0.001 0.000 0.203 97 K C 1.793 178.421 176.600 0.047 0.000 1.046 97 K CA 1.627 58.001 56.287 0.145 0.000 0.938 97 K CB -0.164 32.379 32.500 0.071 0.000 0.737 97 K HN 0.563 nan 8.250 nan 0.000 0.458 98 Q N -1.244 118.550 119.800 -0.011 0.000 2.432 98 Q HA -0.055 4.285 4.340 -0.001 0.000 0.205 98 Q C 0.726 176.443 176.000 -0.471 0.000 0.945 98 Q CA 0.808 56.493 55.803 -0.196 0.000 0.924 98 Q CB 0.315 28.919 28.738 -0.223 0.000 1.016 98 Q HN 0.410 nan 8.270 nan 0.000 0.503 99 Y N -2.006 118.016 120.300 -0.463 0.000 2.607 99 Y HA 0.150 4.700 4.550 -0.001 0.000 0.276 99 Y C 0.113 175.411 175.900 -1.003 0.000 1.117 99 Y CA -0.227 57.304 58.100 -0.948 0.000 1.273 99 Y CB 0.895 38.489 38.460 -1.444 0.000 1.282 99 Y HN -0.094 nan 8.280 nan 0.000 0.514 100 F N 1.220 121.063 119.950 -0.178 0.000 2.293 100 F HA 0.378 4.905 4.527 -0.001 0.000 0.370 100 F C 0.749 176.698 175.800 0.249 0.000 1.090 100 F CA -0.845 57.162 58.000 0.011 0.000 1.133 100 F CB 0.988 39.949 39.000 -0.066 0.000 1.360 100 F HN -0.163 nan 8.300 nan 0.000 0.489 101 K N 0.721 121.290 120.400 0.283 0.000 2.360 101 K HA 0.205 4.525 4.320 -0.001 0.000 0.196 101 K C 0.287 176.957 176.600 0.117 0.000 1.049 101 K CA 0.257 56.696 56.287 0.254 0.000 1.049 101 K CB 0.618 33.152 32.500 0.057 0.000 0.881 101 K HN 0.585 nan 8.250 nan 0.000 0.542 102 S N -0.755 114.829 115.700 -0.193 0.000 2.636 102 S HA 0.197 4.666 4.470 -0.001 0.000 0.268 102 S C -1.165 173.043 174.600 -0.654 0.000 1.159 102 S CA -1.035 56.763 58.200 -0.671 0.000 0.815 102 S CB 0.545 63.572 63.200 -0.287 0.000 1.130 102 S HN 0.329 nan 8.310 nan 0.000 0.471 103 N N 0.153 118.489 118.700 -0.606 0.000 2.686 103 N HA -0.156 4.584 4.740 -0.001 0.000 0.261 103 N C -0.759 174.646 175.510 -0.175 0.000 1.001 103 N CA 0.648 53.523 53.050 -0.292 0.000 0.764 103 N CB -1.541 36.873 38.487 -0.123 0.000 0.898 103 N HN 0.500 nan 8.380 nan 0.000 0.544 104 F N 0.182 120.183 119.950 0.086 0.000 2.545 104 F HA 0.219 4.746 4.527 -0.001 0.000 0.348 104 F C -1.000 174.820 175.800 0.033 0.000 1.163 104 F CA -1.646 56.406 58.000 0.087 0.000 1.331 104 F CB -0.053 39.007 39.000 0.100 0.000 1.138 104 F HN 0.016 nan 8.300 nan 0.000 0.602 105 P HA 0.220 nan 4.420 nan 0.000 0.274 105 P C -0.827 176.516 177.300 0.071 0.000 1.237 105 P CA -0.517 62.613 63.100 0.050 0.000 0.793 105 P CB 0.529 32.162 31.700 -0.111 0.000 0.977 106 A N 2.297 125.146 122.820 0.049 0.000 2.406 106 A HA 0.429 4.748 4.320 -0.001 0.000 0.243 106 A C 0.324 177.921 177.584 0.021 0.000 1.082 106 A CA 0.311 52.374 52.037 0.043 0.000 0.786 106 A CB -0.140 18.883 19.000 0.038 0.000 1.029 106 A HN 0.632 nan 8.150 nan 0.000 0.495 107 R N -0.524 119.986 120.500 0.017 0.000 2.663 107 R HA 0.586 4.925 4.340 -0.001 0.000 0.267 107 R C -1.551 174.762 176.300 0.022 0.000 1.038 107 R CA -0.126 55.973 56.100 -0.002 0.000 0.886 107 R CB 1.864 32.130 30.300 -0.058 0.000 1.249 107 R HN 1.186 nan 8.270 nan 0.000 0.463 108 A N 1.731 124.576 122.820 0.041 0.000 2.374 108 A HA 0.860 5.180 4.320 -0.001 0.000 0.305 108 A C -1.517 176.112 177.584 0.075 0.000 1.053 108 A CA -0.359 51.747 52.037 0.115 0.000 0.726 108 A CB 1.881 21.003 19.000 0.203 0.000 1.229 108 A HN 0.762 nan 8.150 nan 0.000 0.431 109 A N 1.882 124.773 122.820 0.119 0.000 2.381 109 A HA 0.884 5.204 4.320 -0.001 0.000 0.299 109 A C -0.955 176.689 177.584 0.100 0.000 1.049 109 A CA -0.474 51.558 52.037 -0.007 0.000 0.715 109 A CB 0.613 19.669 19.000 0.092 0.000 1.222 109 A HN 1.925 nan 8.150 nan 0.000 0.428 110 Y N -1.043 119.259 120.300 0.003 0.000 2.750 110 Y HA 0.657 5.207 4.550 -0.001 0.000 0.335 110 Y C -0.674 175.227 175.900 0.002 0.000 1.252 110 Y CA -1.035 57.056 58.100 -0.016 0.000 1.064 110 Y CB 0.876 39.318 38.460 -0.030 0.000 1.321 110 Y HN 0.625 nan 8.280 nan 0.000 0.451 111 Q N 2.155 122.066 119.800 0.184 0.000 2.257 111 Q HA 0.655 4.995 4.340 -0.001 0.000 0.255 111 Q C -0.698 175.398 176.000 0.159 0.000 0.920 111 Q CA -0.874 54.990 55.803 0.102 0.000 0.927 111 Q CB 1.752 30.531 28.738 0.069 0.000 1.229 111 Q HN 0.786 nan 8.270 nan 0.000 0.433 112 V N 0.225 120.195 119.914 0.095 0.000 3.345 112 V HA 0.728 4.847 4.120 -0.001 0.000 0.308 112 V C 0.597 176.723 176.094 0.053 0.000 1.168 112 V CA 0.205 62.565 62.300 0.100 0.000 1.024 112 V CB 0.853 32.728 31.823 0.088 0.000 1.211 112 V HN 0.897 nan 8.190 nan 0.000 0.461 113 A N 0.246 123.092 122.820 0.042 0.000 1.930 113 A HA 0.753 5.073 4.320 -0.001 0.000 0.215 113 A C 1.192 178.786 177.584 0.018 0.000 1.176 113 A CA 1.207 53.260 52.037 0.026 0.000 0.632 113 A CB -0.490 18.522 19.000 0.021 0.000 0.819 113 A HN 2.271 nan 8.150 nan 0.000 0.445 114 A N -1.644 121.185 122.820 0.016 0.000 2.594 114 A HA 0.623 4.942 4.320 -0.001 0.000 0.296 114 A C -1.146 176.439 177.584 0.003 0.000 1.056 114 A CA -0.536 51.505 52.037 0.008 0.000 0.693 114 A CB 0.434 19.438 19.000 0.007 0.000 1.278 114 A HN 0.256 nan 8.150 nan 0.000 0.408 115 L N 0.985 122.206 121.223 -0.003 0.000 2.303 115 L HA 0.606 4.946 4.340 -0.001 0.000 0.266 115 L C -2.235 174.629 176.870 -0.010 0.000 1.011 115 L CA -2.375 52.459 54.840 -0.010 0.000 0.818 115 L CB 1.953 44.004 42.059 -0.015 0.000 1.326 115 L HN 0.469 nan 8.230 nan 0.000 0.435 116 P HA 0.106 nan 4.420 nan 0.000 0.269 116 P C -0.638 176.659 177.300 -0.006 0.000 1.209 116 P CA -0.150 62.941 63.100 -0.014 0.000 0.776 116 P CB 0.321 32.004 31.700 -0.028 0.000 0.876 117 K N 1.458 121.859 120.400 0.001 0.000 3.193 117 K HA -0.230 4.090 4.320 -0.001 0.000 0.294 117 K C 0.958 177.561 176.600 0.004 0.000 1.185 117 K CA 0.733 57.023 56.287 0.005 0.000 0.866 117 K CB -2.333 30.172 32.500 0.008 0.000 1.227 117 K HN 0.983 nan 8.250 nan 0.000 0.467 118 G N 0.089 108.890 108.800 0.002 0.000 2.179 118 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.257 118 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.257 118 G C 0.197 175.098 174.900 0.001 0.000 1.010 118 G CA 0.507 45.609 45.100 0.002 0.000 0.736 118 G HN 0.509 nan 8.290 nan 0.000 0.513 119 S N -0.812 114.888 115.700 -0.001 0.000 2.596 119 S HA 0.538 5.008 4.470 -0.001 0.000 0.260 119 S C 1.291 175.889 174.600 -0.004 0.000 1.336 119 S CA -0.323 57.875 58.200 -0.002 0.000 0.993 119 S CB 1.337 64.534 63.200 -0.005 0.000 0.923 119 S HN 0.337 nan 8.310 nan 0.000 0.567 120 R N -0.346 120.152 120.500 -0.004 0.000 2.308 120 R HA 0.452 4.792 4.340 -0.001 0.000 0.202 120 R C 0.050 176.344 176.300 -0.010 0.000 0.898 120 R CA 0.201 56.299 56.100 -0.004 0.000 1.046 120 R CB -0.147 30.152 30.300 -0.001 0.000 1.026 120 R HN 0.710 nan 8.270 nan 0.000 0.512 121 I N -0.079 120.482 120.570 -0.014 0.000 2.775 121 I HA 0.233 4.402 4.170 -0.001 0.000 0.295 121 I C -1.846 174.257 176.117 -0.022 0.000 1.287 121 I CA -0.659 60.627 61.300 -0.022 0.000 1.029 121 I CB 2.800 40.789 38.000 -0.018 0.000 1.282 121 I HN -0.118 nan 8.210 nan 0.000 0.426 122 E N 7.115 127.295 120.200 -0.033 0.000 2.314 122 E HA 0.620 4.969 4.350 -0.001 0.000 0.272 122 E C -1.879 174.707 176.600 -0.024 0.000 0.884 122 E CA -0.711 55.672 56.400 -0.027 0.000 0.753 122 E CB 2.297 31.975 29.700 -0.038 0.000 1.213 122 E HN 0.587 nan 8.360 nan 0.000 0.432 123 I N 3.810 124.382 120.570 0.005 0.000 2.478 123 I HA 0.265 4.435 4.170 -0.001 0.000 0.287 123 I C -0.259 175.885 176.117 0.044 0.000 1.042 123 I CA -0.684 60.637 61.300 0.035 0.000 1.067 123 I CB 1.811 39.867 38.000 0.093 0.000 1.233 123 I HN 0.541 nan 8.210 nan 0.000 0.431 124 E N 6.052 126.276 120.200 0.039 0.000 2.243 124 E HA 0.928 5.278 4.350 -0.001 0.000 0.260 124 E C -1.063 175.580 176.600 0.072 0.000 0.985 124 E CA -1.020 55.411 56.400 0.052 0.000 0.858 124 E CB 2.702 32.427 29.700 0.042 0.000 1.210 124 E HN 0.609 nan 8.360 nan 0.000 0.411 125 A N 0.639 123.506 122.820 0.078 0.000 2.610 125 A HA 0.553 4.872 4.320 -0.001 0.000 0.291 125 A C -1.567 176.049 177.584 0.053 0.000 1.086 125 A CA -0.747 51.333 52.037 0.072 0.000 0.677 125 A CB 1.823 20.882 19.000 0.098 0.000 1.278 125 A HN 0.349 nan 8.150 nan 0.000 0.414 126 V N 0.412 120.335 119.914 0.016 0.000 2.588 126 V HA 0.814 4.933 4.120 -0.001 0.000 0.304 126 V C 0.265 176.319 176.094 -0.067 0.000 1.042 126 V CA 0.148 62.409 62.300 -0.066 0.000 0.877 126 V CB 1.368 33.149 31.823 -0.069 0.000 0.996 126 V HN 1.730 nan 8.190 nan 0.000 0.425 127 A N 5.409 128.162 122.820 -0.112 0.000 2.479 127 A HA 0.958 5.278 4.320 -0.001 0.000 0.296 127 A C -1.324 176.200 177.584 -0.099 0.000 1.121 127 A CA -0.631 51.366 52.037 -0.067 0.000 0.743 127 A CB 1.679 20.657 19.000 -0.037 0.000 1.323 127 A HN 0.576 nan 8.150 nan 0.000 0.415 128 I N 1.093 121.628 120.570 -0.059 0.000 2.433 128 I HA 0.305 4.475 4.170 -0.001 0.000 0.292 128 I C 0.237 176.330 176.117 -0.039 0.000 1.001 128 I CA -0.239 61.026 61.300 -0.058 0.000 1.119 128 I CB 1.444 39.420 38.000 -0.040 0.000 1.289 128 I HN 0.908 nan 8.210 nan 0.000 0.438 129 Q N 3.849 123.625 119.800 -0.039 0.000 2.297 129 Q HA 0.336 4.676 4.340 -0.001 0.000 0.267 129 Q C 0.476 176.464 176.000 -0.019 0.000 1.006 129 Q CA -0.163 55.623 55.803 -0.028 0.000 0.896 129 Q CB 1.099 29.822 28.738 -0.025 0.000 1.186 129 Q HN 0.875 nan 8.270 nan 0.000 0.392 130 G N 4.438 113.228 108.800 -0.016 0.000 2.716 130 G HA2 0.211 4.171 3.960 -0.001 0.000 0.251 130 G HA3 0.211 4.171 3.960 -0.001 0.000 0.251 130 G C -2.289 172.605 174.900 -0.009 0.000 1.224 130 G CA -0.944 44.150 45.100 -0.010 0.000 0.891 130 G HN 0.598 nan 8.290 nan 0.000 0.561 131 P HA 0.327 nan 4.420 nan 0.000 0.275 131 P C -0.621 176.677 177.300 -0.004 0.000 1.227 131 P CA -0.219 62.878 63.100 -0.005 0.000 0.781 131 P CB 0.993 32.691 31.700 -0.004 0.000 0.906 132 L N 2.710 123.931 121.223 -0.003 0.000 2.343 132 L HA 0.329 4.669 4.340 -0.001 0.000 0.278 132 L C -0.243 176.627 176.870 -0.001 0.000 0.996 132 L CA -0.351 54.488 54.840 -0.001 0.000 0.831 132 L CB 1.745 43.805 42.059 0.001 0.000 1.232 132 L HN 0.314 nan 8.230 nan 0.000 0.413 133 T N 0.560 115.113 114.554 -0.002 0.000 2.753 133 T HA 0.192 4.541 4.350 -0.001 0.000 0.297 133 T C 0.316 175.014 174.700 -0.002 0.000 0.981 133 T CA -0.425 61.674 62.100 -0.002 0.000 0.956 133 T CB 0.767 69.634 68.868 -0.002 0.000 0.936 133 T HN 0.400 nan 8.240 nan 0.000 0.463 134 T N 3.897 118.449 114.554 -0.004 0.000 2.784 134 T HA 0.384 4.734 4.350 -0.001 0.000 0.291 134 T C 0.766 175.462 174.700 -0.007 0.000 0.942 134 T CA -0.518 61.578 62.100 -0.007 0.000 1.161 134 T CB 0.166 69.026 68.868 -0.012 0.000 0.885 134 T HN 0.748 nan 8.240 nan 0.000 0.534 135 A N 3.996 126.813 122.820 -0.005 0.000 2.371 135 A HA 0.584 4.904 4.320 -0.001 0.000 0.257 135 A C 0.950 178.530 177.584 -0.006 0.000 1.089 135 A CA -0.725 51.309 52.037 -0.004 0.000 0.794 135 A CB 0.263 19.262 19.000 -0.001 0.000 1.029 135 A HN 0.878 nan 8.150 nan 0.000 0.488 136 S N 0.000 115.697 115.700 -0.006 0.000 2.498 136 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 136 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 136 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 136 S HN 0.000 nan 8.310 nan 0.000 0.517