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 2dyy_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKEVIFTENA PKPIGPYSQA IKAGNFLFIA GQIPIDPKTG EIVKGDIKDQ DATA SEQUENCE TRQVLENIKA ILEAAGYSLN DVIKVTVYLK DMNDFAKMNE VYAEYFGESK DATA SEQUENCE PARVAVEVSR LPKDVLIEIE AIAYKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.356 176.300 0.093 0.000 1.140 1 M CA 0.000 55.345 55.300 0.075 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 K N 1.535 121.984 120.400 0.081 0.000 2.345 2 K HA 0.700 5.020 4.320 -0.000 0.000 0.255 2 K C -1.548 175.101 176.600 0.083 0.000 0.934 2 K CA -0.311 56.031 56.287 0.091 0.000 0.801 2 K CB 1.392 33.938 32.500 0.076 0.000 1.137 2 K HN 0.683 nan 8.250 nan 0.000 0.424 3 E N 1.699 121.958 120.200 0.099 0.000 2.248 3 E HA 0.279 4.629 4.350 -0.000 0.000 0.267 3 E C -1.341 175.320 176.600 0.101 0.000 0.877 3 E CA -0.737 55.718 56.400 0.091 0.000 0.759 3 E CB 2.343 32.099 29.700 0.093 0.000 1.182 3 E HN 0.191 nan 8.360 nan 0.000 0.418 4 V N 3.934 123.903 119.914 0.091 0.000 2.364 4 V HA 0.285 4.405 4.120 -0.000 0.000 0.272 4 V C -0.130 176.035 176.094 0.119 0.000 1.036 4 V CA -0.617 61.743 62.300 0.100 0.000 0.880 4 V CB 0.457 32.328 31.823 0.080 0.000 0.991 4 V HN 0.582 nan 8.190 nan 0.000 0.460 5 I N 5.630 126.278 120.570 0.129 0.000 2.472 5 I HA 0.445 4.614 4.170 -0.000 0.000 0.290 5 I C -0.447 175.780 176.117 0.183 0.000 1.016 5 I CA 0.004 61.381 61.300 0.129 0.000 1.348 5 I CB 1.002 39.057 38.000 0.092 0.000 1.417 5 I HN 0.550 nan 8.210 nan 0.000 0.521 6 F N 5.130 125.097 119.950 0.027 0.000 2.689 6 F HA 0.495 5.022 4.527 -0.000 0.000 0.332 6 F C -0.624 175.185 175.800 0.015 0.000 1.209 6 F CA -0.300 57.708 58.000 0.013 0.000 1.028 6 F CB 1.498 40.498 39.000 0.000 0.000 1.291 6 F HN 0.392 nan 8.300 nan 0.000 0.500 7 T N 3.583 117.574 114.554 -0.938 0.000 2.876 7 T HA 0.277 4.627 4.350 -0.000 0.000 0.289 7 T C 0.339 174.553 174.700 -0.810 0.000 1.014 7 T CA -0.277 61.444 62.100 -0.632 0.000 0.986 7 T CB 1.745 70.442 68.868 -0.286 0.000 1.021 7 T HN 0.755 nan 8.240 nan 0.000 0.458 8 E N 2.340 122.284 120.200 -0.428 0.000 2.511 8 E HA 0.110 4.460 4.350 -0.000 0.000 0.196 8 E C 1.345 177.857 176.600 -0.146 0.000 1.066 8 E CA 0.541 56.809 56.400 -0.219 0.000 0.871 8 E CB 0.109 29.788 29.700 -0.035 0.000 0.863 8 E HN 0.497 nan 8.360 nan 0.000 0.520 9 N N -0.080 118.524 118.700 -0.160 0.000 2.467 9 N HA 0.055 4.794 4.740 -0.000 0.000 0.184 9 N C -0.252 175.204 175.510 -0.090 0.000 1.106 9 N CA 0.551 53.544 53.050 -0.095 0.000 0.892 9 N CB 0.652 39.094 38.487 -0.075 0.000 0.969 9 N HN 0.078 nan 8.380 nan 0.000 0.454 10 A N 0.844 123.584 122.820 -0.134 0.000 2.430 10 A HA 0.657 4.976 4.320 -0.000 0.000 0.300 10 A C -2.686 174.855 177.584 -0.071 0.000 1.124 10 A CA -1.630 50.354 52.037 -0.088 0.000 0.766 10 A CB 1.024 19.970 19.000 -0.089 0.000 1.328 10 A HN -0.186 nan 8.150 nan 0.000 0.424 11 P HA 0.056 nan 4.420 nan 0.000 0.261 11 P C -0.655 176.675 177.300 0.049 0.000 1.183 11 P CA 0.204 63.319 63.100 0.025 0.000 0.761 11 P CB 0.308 32.036 31.700 0.046 0.000 0.785 12 K N 6.224 126.678 120.400 0.089 0.000 2.379 12 K HA 0.160 4.480 4.320 -0.000 0.000 0.284 12 K C -1.921 174.716 176.600 0.062 0.000 1.044 12 K CA -1.645 54.749 56.287 0.179 0.000 0.974 12 K CB -0.021 32.610 32.500 0.218 0.000 0.962 12 K HN 0.346 nan 8.250 nan 0.000 0.474 13 P HA 0.037 nan 4.420 nan 0.000 0.270 13 P C 0.285 177.460 177.300 -0.209 0.000 1.242 13 P CA 0.101 63.027 63.100 -0.290 0.000 0.768 13 P CB 0.574 31.767 31.700 -0.846 0.000 0.820 14 I N 1.651 122.171 120.570 -0.084 0.000 2.676 14 I HA -0.038 4.132 4.170 -0.000 0.000 0.259 14 I C 1.710 177.805 176.117 -0.036 0.000 1.194 14 I CA 0.656 61.935 61.300 -0.036 0.000 1.473 14 I CB -0.351 37.660 38.000 0.019 0.000 1.096 14 I HN 0.419 nan 8.210 nan 0.000 0.443 15 G N 1.419 110.203 108.800 -0.026 0.000 2.510 15 G HA2 0.209 4.169 3.960 -0.000 0.000 0.280 15 G HA3 0.209 4.169 3.960 -0.000 0.000 0.280 15 G C -1.719 173.167 174.900 -0.023 0.000 1.386 15 G CA -0.392 44.747 45.100 0.066 0.000 1.047 15 G HN 0.058 nan 8.290 nan 0.000 0.527 16 P HA 0.151 nan 4.420 nan 0.000 0.256 16 P C -0.833 176.522 177.300 0.091 0.000 1.384 16 P CA 0.065 63.195 63.100 0.050 0.000 0.879 16 P CB -0.217 31.520 31.700 0.063 0.000 1.403 17 Y N -1.794 118.516 120.300 0.016 0.000 2.596 17 Y HA 0.748 5.298 4.550 -0.000 0.000 0.326 17 Y C 0.070 175.999 175.900 0.049 0.000 1.167 17 Y CA -1.523 56.593 58.100 0.026 0.000 1.246 17 Y CB 0.227 38.703 38.460 0.026 0.000 1.347 17 Y HN -0.331 nan 8.280 nan 0.000 0.515 18 S N -0.008 115.781 115.700 0.149 0.000 2.681 18 S HA 0.229 4.699 4.470 -0.000 0.000 0.299 18 S C 0.516 175.241 174.600 0.208 0.000 1.113 18 S CA -0.865 57.394 58.200 0.097 0.000 1.013 18 S CB 1.716 64.990 63.200 0.124 0.000 1.076 18 S HN 0.798 nan 8.310 nan 0.000 0.534 19 Q N 0.340 120.239 119.800 0.164 0.000 2.119 19 Q HA 0.157 4.497 4.340 -0.000 0.000 0.201 19 Q C 0.344 176.438 176.000 0.156 0.000 0.972 19 Q CA 0.964 56.864 55.803 0.162 0.000 0.847 19 Q CB 0.031 28.817 28.738 0.079 0.000 0.903 19 Q HN 0.718 nan 8.270 nan 0.000 0.433 20 A N 0.016 122.923 122.820 0.145 0.000 2.594 20 A HA 0.529 4.849 4.320 -0.000 0.000 0.296 20 A C -1.662 176.009 177.584 0.145 0.000 1.056 20 A CA -0.755 51.364 52.037 0.137 0.000 0.693 20 A CB 1.285 20.335 19.000 0.083 0.000 1.278 20 A HN 0.073 nan 8.150 nan 0.000 0.408 21 I N 1.341 122.019 120.570 0.179 0.000 2.465 21 I HA 0.433 4.603 4.170 -0.000 0.000 0.291 21 I C -0.038 176.224 176.117 0.241 0.000 1.014 21 I CA -0.429 60.980 61.300 0.181 0.000 1.093 21 I CB 1.795 39.885 38.000 0.150 0.000 1.267 21 I HN 0.822 nan 8.210 nan 0.000 0.431 22 K N 5.066 125.586 120.400 0.201 0.000 2.240 22 K HA 0.731 5.051 4.320 -0.000 0.000 0.271 22 K C -0.867 175.880 176.600 0.245 0.000 1.018 22 K CA -0.367 56.057 56.287 0.229 0.000 0.874 22 K CB 1.366 33.987 32.500 0.202 0.000 1.098 22 K HN 0.786 nan 8.250 nan 0.000 0.458 23 A N 4.010 127.031 122.820 0.334 0.000 2.340 23 A HA 0.670 4.990 4.320 -0.000 0.000 0.297 23 A C 0.335 178.129 177.584 0.350 0.000 1.195 23 A CA 0.051 52.267 52.037 0.300 0.000 0.769 23 A CB 0.845 20.027 19.000 0.303 0.000 1.163 23 A HN 1.025 nan 8.150 nan 0.000 0.472 24 G N 2.574 111.526 108.800 0.253 0.000 2.550 24 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.277 24 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.277 24 G C 0.623 175.649 174.900 0.210 0.000 1.190 24 G CA 0.639 45.890 45.100 0.251 0.000 0.971 24 G HN 0.879 nan 8.290 nan 0.000 0.559 25 N N 0.004 118.808 118.700 0.174 0.000 2.398 25 N HA 0.280 5.020 4.740 -0.000 0.000 0.188 25 N C -0.043 175.385 175.510 -0.137 0.000 1.122 25 N CA -0.162 52.823 53.050 -0.108 0.000 0.866 25 N CB 0.117 38.356 38.487 -0.414 0.000 0.970 25 N HN 0.263 nan 8.380 nan 0.000 0.462 26 F N 0.946 121.015 119.950 0.198 0.000 2.399 26 F HA 0.392 4.919 4.527 -0.000 0.000 0.334 26 F C -0.012 175.749 175.800 -0.064 0.000 1.097 26 F CA -0.973 57.067 58.000 0.067 0.000 1.076 26 F CB 1.104 40.104 39.000 -0.000 0.000 1.162 26 F HN -0.167 nan 8.300 nan 0.000 0.495 27 L N 3.733 124.823 121.223 -0.220 0.000 2.356 27 L HA 0.572 4.912 4.340 -0.000 0.000 0.277 27 L C -1.691 174.946 176.870 -0.387 0.000 0.996 27 L CA -0.537 54.108 54.840 -0.326 0.000 0.822 27 L CB 0.751 42.292 42.059 -0.862 0.000 1.256 27 L HN 0.384 nan 8.230 nan 0.000 0.413 28 F N 6.167 126.118 119.950 0.002 0.000 2.347 28 F HA 0.506 5.033 4.527 -0.000 0.000 0.366 28 F C 0.110 175.921 175.800 0.018 0.000 1.107 28 F CA -0.494 57.520 58.000 0.023 0.000 1.058 28 F CB 0.993 40.019 39.000 0.042 0.000 1.236 28 F HN 0.240 nan 8.300 nan 0.000 0.456 29 I N 3.572 124.219 120.570 0.128 0.000 2.342 29 I HA 0.421 4.590 4.170 -0.000 0.000 0.291 29 I C 0.608 176.807 176.117 0.136 0.000 1.010 29 I CA -0.778 60.585 61.300 0.106 0.000 1.308 29 I CB 1.129 39.159 38.000 0.049 0.000 1.400 29 I HN 0.620 nan 8.210 nan 0.000 0.488 30 A N 4.815 127.726 122.820 0.152 0.000 2.448 30 A HA 0.428 4.748 4.320 -0.000 0.000 0.239 30 A C 0.835 178.484 177.584 0.107 0.000 1.080 30 A CA -0.058 52.062 52.037 0.138 0.000 0.779 30 A CB 0.027 19.174 19.000 0.245 0.000 1.026 30 A HN 0.901 nan 8.150 nan 0.000 0.499 31 G N 0.959 109.792 108.800 0.054 0.000 2.272 31 G HA2 0.400 4.360 3.960 -0.000 0.000 0.247 31 G HA3 0.400 4.360 3.960 -0.000 0.000 0.247 31 G C -0.137 174.813 174.900 0.083 0.000 1.272 31 G CA -0.117 45.027 45.100 0.073 0.000 0.921 31 G HN 0.629 nan 8.290 nan 0.000 0.495 32 Q N 0.963 120.819 119.800 0.095 0.000 2.293 32 Q HA 0.432 4.772 4.340 -0.000 0.000 0.261 32 Q C 0.512 176.556 176.000 0.073 0.000 0.960 32 Q CA -0.432 55.422 55.803 0.085 0.000 0.882 32 Q CB 2.188 30.966 28.738 0.066 0.000 1.275 32 Q HN 0.707 nan 8.270 nan 0.000 0.445 33 I N -0.595 120.015 120.570 0.067 0.000 2.822 33 I HA 0.520 4.690 4.170 -0.000 0.000 0.312 33 I C -1.855 174.287 176.117 0.042 0.000 1.011 33 I CA -2.815 58.518 61.300 0.055 0.000 1.105 33 I CB 1.766 39.798 38.000 0.053 0.000 1.291 33 I HN 0.272 nan 8.210 nan 0.000 0.474 34 P HA 0.131 nan 4.420 nan 0.000 0.290 34 P C -0.182 177.132 177.300 0.024 0.000 1.584 34 P CA 0.571 63.686 63.100 0.025 0.000 0.813 34 P CB -0.459 31.256 31.700 0.026 0.000 1.775 35 I N 0.656 121.243 120.570 0.027 0.000 2.365 35 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 35 I C 0.708 176.836 176.117 0.019 0.000 1.004 35 I CA -0.555 60.761 61.300 0.027 0.000 1.311 35 I CB 0.979 39.000 38.000 0.035 0.000 1.401 35 I HN -0.115 nan 8.210 nan 0.000 0.491 36 D N 9.224 129.634 120.400 0.017 0.000 2.313 36 D HA 0.176 4.816 4.640 -0.000 0.000 0.239 36 D C -1.496 174.811 176.300 0.012 0.000 1.142 36 D CA -2.400 51.607 54.000 0.012 0.000 0.847 36 D CB 1.543 42.351 40.800 0.013 0.000 1.082 36 D HN 0.211 nan 8.370 nan 0.000 0.480 37 P HA -0.181 nan 4.420 nan 0.000 0.216 37 P C 0.879 178.184 177.300 0.008 0.000 1.150 37 P CA 0.973 64.076 63.100 0.005 0.000 0.837 37 P CB 0.415 32.108 31.700 -0.011 0.000 0.786 38 K N -0.676 119.727 120.400 0.006 0.000 2.147 38 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 38 K C 2.186 178.793 176.600 0.011 0.000 1.049 38 K CA 1.468 57.760 56.287 0.008 0.000 0.936 38 K CB -1.421 31.083 32.500 0.006 0.000 0.722 38 K HN 0.210 nan 8.250 nan 0.000 0.446 39 T N -1.503 113.058 114.554 0.012 0.000 3.034 39 T HA 0.173 4.523 4.350 -0.000 0.000 0.248 39 T C 1.138 175.848 174.700 0.016 0.000 1.040 39 T CA 1.263 63.371 62.100 0.013 0.000 1.107 39 T CB 0.051 68.927 68.868 0.013 0.000 0.932 39 T HN 0.440 nan 8.240 nan 0.000 0.474 40 G N 1.690 110.501 108.800 0.018 0.000 2.175 40 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.244 40 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.244 40 G C -0.140 174.773 174.900 0.022 0.000 0.982 40 G CA 0.370 45.483 45.100 0.022 0.000 0.641 40 G HN 0.778 nan 8.290 nan 0.000 0.527 41 E N -0.031 120.181 120.200 0.020 0.000 2.312 41 E HA 0.701 5.051 4.350 -0.000 0.000 0.267 41 E C -0.014 176.598 176.600 0.020 0.000 0.894 41 E CA -1.467 54.945 56.400 0.020 0.000 0.773 41 E CB 1.800 31.510 29.700 0.017 0.000 1.241 41 E HN 0.212 nan 8.360 nan 0.000 0.432 42 I N 2.333 122.915 120.570 0.021 0.000 2.752 42 I HA -0.058 4.112 4.170 -0.000 0.000 0.289 42 I C 1.009 177.137 176.117 0.019 0.000 1.197 42 I CA -0.261 61.052 61.300 0.021 0.000 1.432 42 I CB 0.465 38.478 38.000 0.022 0.000 1.359 42 I HN 0.439 nan 8.210 nan 0.000 0.571 43 V N 3.924 123.849 119.914 0.019 0.000 3.641 43 V HA 0.238 4.358 4.120 -0.000 0.000 0.286 43 V C 0.528 176.632 176.094 0.017 0.000 1.027 43 V CA -1.049 61.261 62.300 0.017 0.000 1.032 43 V CB 0.164 31.997 31.823 0.017 0.000 1.238 43 V HN 0.655 nan 8.190 nan 0.000 0.439 44 K N 0.774 121.184 120.400 0.017 0.000 2.552 44 K HA 0.210 4.529 4.320 -0.000 0.000 0.276 44 K C 1.244 177.854 176.600 0.017 0.000 0.960 44 K CA 0.930 57.226 56.287 0.016 0.000 0.961 44 K CB -0.197 32.313 32.500 0.016 0.000 0.902 44 K HN 0.982 nan 8.250 nan 0.000 0.515 45 G N 1.051 109.861 108.800 0.016 0.000 3.061 45 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.208 45 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.208 45 G C -0.191 174.720 174.900 0.018 0.000 1.175 45 G CA -0.110 45.000 45.100 0.017 0.000 0.812 45 G HN 0.625 nan 8.290 nan 0.000 0.523 46 D N 0.432 120.844 120.400 0.019 0.000 2.350 46 D HA 0.049 4.688 4.640 -0.000 0.000 0.249 46 D C 1.357 177.672 176.300 0.024 0.000 1.119 46 D CA -0.643 53.370 54.000 0.021 0.000 0.886 46 D CB 1.255 42.068 40.800 0.021 0.000 1.195 46 D HN -0.052 nan 8.370 nan 0.000 0.437 47 I N 4.633 125.218 120.570 0.025 0.000 2.264 47 I HA -0.206 3.963 4.170 -0.000 0.000 0.248 47 I C 2.211 178.349 176.117 0.035 0.000 1.111 47 I CA 1.558 62.875 61.300 0.029 0.000 1.382 47 I CB -0.151 37.864 38.000 0.026 0.000 1.060 47 I HN 0.474 nan 8.210 nan 0.000 0.418 48 K N -0.035 120.387 120.400 0.036 0.000 2.103 48 K HA -0.167 4.152 4.320 -0.000 0.000 0.204 48 K C 1.741 178.367 176.600 0.044 0.000 1.052 48 K CA 1.568 57.882 56.287 0.045 0.000 0.945 48 K CB -0.131 32.394 32.500 0.042 0.000 0.722 48 K HN 0.337 nan 8.250 nan 0.000 0.443 49 D N 0.700 121.121 120.400 0.035 0.000 2.097 49 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 49 D C 2.001 178.318 176.300 0.028 0.000 0.984 49 D CA 1.166 55.185 54.000 0.032 0.000 0.826 49 D CB -0.017 40.798 40.800 0.026 0.000 0.973 49 D HN 0.335 nan 8.370 nan 0.000 0.460 50 Q N 0.038 119.854 119.800 0.027 0.000 2.084 50 Q HA -0.094 4.245 4.340 -0.000 0.000 0.202 50 Q C 2.165 178.178 176.000 0.022 0.000 0.978 50 Q CA 1.348 57.166 55.803 0.025 0.000 0.844 50 Q CB -0.034 28.721 28.738 0.028 0.000 0.898 50 Q HN 0.206 nan 8.270 nan 0.000 0.426 51 T N 0.536 115.109 114.554 0.032 0.000 2.720 51 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 51 T C 1.678 176.374 174.700 -0.006 0.000 1.037 51 T CA 1.477 63.597 62.100 0.034 0.000 1.144 51 T CB -0.201 68.707 68.868 0.067 0.000 0.864 51 T HN 0.284 nan 8.240 nan 0.000 0.444 52 R N 0.550 121.057 120.500 0.012 0.000 2.115 52 R HA -0.093 4.247 4.340 -0.000 0.000 0.230 52 R C 2.485 178.758 176.300 -0.044 0.000 1.111 52 R CA 1.264 57.365 56.100 0.003 0.000 0.976 52 R CB -0.135 30.214 30.300 0.081 0.000 0.870 52 R HN 0.231 nan 8.270 nan 0.000 0.445 53 Q N 0.238 120.026 119.800 -0.019 0.000 2.049 53 Q HA -0.063 4.277 4.340 -0.000 0.000 0.198 53 Q C 1.927 177.899 176.000 -0.047 0.000 0.971 53 Q CA 1.795 57.586 55.803 -0.019 0.000 0.833 53 Q CB -0.162 28.577 28.738 0.002 0.000 0.896 53 Q HN 0.210 nan 8.270 nan 0.000 0.434 54 V N 0.342 120.229 119.914 -0.044 0.000 2.407 54 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 54 V C 1.997 178.024 176.094 -0.112 0.000 1.055 54 V CA 1.262 63.538 62.300 -0.040 0.000 1.049 54 V CB -0.453 31.370 31.823 0.000 0.000 0.662 54 V HN 0.320 nan 8.190 nan 0.000 0.455 55 L N -0.498 120.576 121.223 -0.248 0.000 2.179 55 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 55 L C 2.326 178.889 176.870 -0.513 0.000 1.096 55 L CA 1.537 56.052 54.840 -0.541 0.000 0.779 55 L CB -0.857 40.547 42.059 -1.092 0.000 0.922 55 L HN 0.378 nan 8.230 nan 0.000 0.443 56 E N -0.826 119.202 120.200 -0.286 0.000 2.106 56 E HA -0.168 4.181 4.350 -0.000 0.000 0.192 56 E C 1.774 178.335 176.600 -0.065 0.000 0.984 56 E CA 0.828 57.173 56.400 -0.091 0.000 0.806 56 E CB 0.051 29.748 29.700 -0.005 0.000 0.750 56 E HN 0.479 nan 8.360 nan 0.000 0.458 57 N N 0.945 119.605 118.700 -0.067 0.000 2.084 57 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 57 N C 1.929 177.417 175.510 -0.036 0.000 1.030 57 N CA 0.956 53.982 53.050 -0.040 0.000 0.849 57 N CB -0.255 38.219 38.487 -0.021 0.000 1.012 57 N HN 0.169 nan 8.380 nan 0.000 0.423 58 I N 1.342 121.883 120.570 -0.047 0.000 2.208 58 I HA -0.269 3.900 4.170 -0.000 0.000 0.245 58 I C 2.481 178.589 176.117 -0.015 0.000 1.097 58 I CA 1.116 62.406 61.300 -0.017 0.000 1.363 58 I CB -0.160 37.839 38.000 -0.002 0.000 1.051 58 I HN 0.169 nan 8.210 nan 0.000 0.413 59 K N 1.195 121.567 120.400 -0.046 0.000 2.026 59 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 59 K C 2.221 178.824 176.600 0.006 0.000 1.048 59 K CA 1.543 57.827 56.287 -0.005 0.000 0.929 59 K CB -0.115 32.404 32.500 0.031 0.000 0.713 59 K HN 0.292 nan 8.250 nan 0.000 0.439 60 A N 1.377 124.191 122.820 -0.010 0.000 1.858 60 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 60 A C 2.109 179.680 177.584 -0.022 0.000 1.190 60 A CA 1.649 53.675 52.037 -0.019 0.000 0.617 60 A CB -0.641 18.337 19.000 -0.037 0.000 0.827 60 A HN 0.347 nan 8.150 nan 0.000 0.443 61 I N -0.373 120.182 120.570 -0.025 0.000 2.208 61 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 61 I C 2.447 178.569 176.117 0.008 0.000 1.097 61 I CA 1.165 62.452 61.300 -0.021 0.000 1.363 61 I CB -0.352 37.642 38.000 -0.011 0.000 1.051 61 I HN 0.305 nan 8.210 nan 0.000 0.413 62 L N 0.275 121.510 121.223 0.019 0.000 2.013 62 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 62 L C 2.563 179.494 176.870 0.102 0.000 1.073 62 L CA 1.690 56.562 54.840 0.054 0.000 0.753 62 L CB -0.558 41.543 42.059 0.070 0.000 0.890 62 L HN 0.277 nan 8.230 nan 0.000 0.432 63 E N -0.372 119.865 120.200 0.061 0.000 2.110 63 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 63 E C 2.221 178.848 176.600 0.045 0.000 0.988 63 E CA 1.108 57.538 56.400 0.049 0.000 0.804 63 E CB -0.165 29.548 29.700 0.022 0.000 0.745 63 E HN 0.521 nan 8.360 nan 0.000 0.458 64 A N 1.074 123.912 122.820 0.030 0.000 2.015 64 A HA 0.010 4.330 4.320 -0.000 0.000 0.219 64 A C 2.240 179.862 177.584 0.064 0.000 1.163 64 A CA 1.340 53.391 52.037 0.023 0.000 0.646 64 A CB -0.270 18.721 19.000 -0.015 0.000 0.806 64 A HN 0.264 nan 8.150 nan 0.000 0.448 65 A N -1.766 121.120 122.820 0.111 0.000 2.208 65 A HA 0.412 4.731 4.320 -0.000 0.000 0.209 65 A C 1.700 179.448 177.584 0.274 0.000 1.161 65 A CA 1.177 53.334 52.037 0.201 0.000 0.782 65 A CB -0.792 18.328 19.000 0.198 0.000 0.816 65 A HN 1.845 nan 8.150 nan 0.000 0.477 66 G N -2.388 106.511 108.800 0.164 0.000 2.132 66 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.228 66 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.228 66 G C -0.137 174.713 174.900 -0.084 0.000 1.000 66 G CA 0.363 45.473 45.100 0.017 0.000 0.693 66 G HN 0.488 nan 8.290 nan 0.000 0.515 67 Y N 0.220 120.505 120.300 -0.024 0.000 2.621 67 Y HA 0.720 5.270 4.550 -0.000 0.000 0.334 67 Y C 0.851 176.746 175.900 -0.009 0.000 1.074 67 Y CA -0.245 57.839 58.100 -0.026 0.000 1.149 67 Y CB 2.068 40.516 38.460 -0.020 0.000 1.302 67 Y HN 0.447 nan 8.280 nan 0.000 0.501 68 S N -0.577 115.227 115.700 0.172 0.000 2.715 68 S HA 0.435 4.904 4.470 -0.000 0.000 0.307 68 S C 0.200 174.882 174.600 0.136 0.000 1.119 68 S CA -0.871 57.392 58.200 0.105 0.000 0.937 68 S CB 0.997 64.228 63.200 0.052 0.000 1.150 68 S HN 0.700 nan 8.310 nan 0.000 0.521 69 L N 1.226 122.510 121.223 0.102 0.000 2.265 69 L HA -0.072 4.268 4.340 -0.000 0.000 0.215 69 L C 2.566 179.573 176.870 0.229 0.000 1.117 69 L CA 1.106 56.035 54.840 0.150 0.000 0.782 69 L CB -0.551 41.501 42.059 -0.011 0.000 0.914 69 L HN 0.811 nan 8.230 nan 0.000 0.441 70 N N -0.175 118.610 118.700 0.141 0.000 2.515 70 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 70 N C 0.781 176.365 175.510 0.123 0.000 1.109 70 N CA 0.746 53.871 53.050 0.124 0.000 0.903 70 N CB 0.147 38.676 38.487 0.070 0.000 0.969 70 N HN 0.334 nan 8.380 nan 0.000 0.450 71 D N 0.091 120.580 120.400 0.149 0.000 2.350 71 D HA 0.067 4.707 4.640 -0.000 0.000 0.213 71 D C 0.098 176.489 176.300 0.153 0.000 1.031 71 D CA 0.064 54.164 54.000 0.167 0.000 0.861 71 D CB 0.887 41.849 40.800 0.269 0.000 0.926 71 D HN -0.002 nan 8.370 nan 0.000 0.520 72 V N 2.795 122.786 119.914 0.129 0.000 2.521 72 V HA 0.049 4.169 4.120 -0.000 0.000 0.286 72 V C 1.715 177.792 176.094 -0.028 0.000 1.034 72 V CA 0.093 62.411 62.300 0.030 0.000 1.045 72 V CB 1.118 32.945 31.823 0.007 0.000 0.974 72 V HN 0.111 nan 8.190 nan 0.000 0.480 73 I N 1.480 122.028 120.570 -0.038 0.000 4.032 73 I HA 0.464 4.634 4.170 -0.000 0.000 0.313 73 I C 0.680 176.755 176.117 -0.070 0.000 1.272 73 I CA 0.242 61.523 61.300 -0.032 0.000 1.307 73 I CB 0.390 38.401 38.000 0.018 0.000 1.155 73 I HN 0.510 nan 8.210 nan 0.000 0.431 74 K N 1.779 122.122 120.400 -0.095 0.000 2.535 74 K HA 0.666 4.986 4.320 -0.000 0.000 0.251 74 K C -1.891 174.635 176.600 -0.123 0.000 0.942 74 K CA -0.508 55.722 56.287 -0.095 0.000 0.798 74 K CB 3.335 35.805 32.500 -0.050 0.000 1.267 74 K HN -0.002 nan 8.250 nan 0.000 0.434 75 V N 2.202 122.037 119.914 -0.130 0.000 2.789 75 V HA 0.499 4.619 4.120 -0.000 0.000 0.311 75 V C -0.828 175.202 176.094 -0.107 0.000 1.073 75 V CA -0.714 61.519 62.300 -0.112 0.000 0.921 75 V CB 2.279 34.025 31.823 -0.128 0.000 1.009 75 V HN 0.879 nan 8.190 nan 0.000 0.426 76 T N 3.208 117.689 114.554 -0.123 0.000 2.812 76 T HA 0.630 4.980 4.350 -0.000 0.000 0.282 76 T C -0.643 173.843 174.700 -0.357 0.000 0.990 76 T CA -0.429 61.510 62.100 -0.269 0.000 0.960 76 T CB 1.667 70.356 68.868 -0.299 0.000 0.948 76 T HN 0.362 nan 8.240 nan 0.000 0.438 77 V N 3.911 123.579 119.914 -0.410 0.000 2.459 77 V HA 0.465 4.584 4.120 -0.000 0.000 0.295 77 V C -1.276 174.557 176.094 -0.436 0.000 1.029 77 V CA -0.909 61.209 62.300 -0.304 0.000 0.874 77 V CB 1.087 32.810 31.823 -0.165 0.000 0.985 77 V HN 0.810 nan 8.190 nan 0.000 0.438 78 Y N 4.929 125.228 120.300 -0.002 0.000 2.334 78 Y HA 0.643 5.193 4.550 -0.000 0.000 0.336 78 Y C 0.011 175.908 175.900 -0.004 0.000 0.960 78 Y CA -0.569 57.527 58.100 -0.007 0.000 1.164 78 Y CB 1.343 39.800 38.460 -0.006 0.000 1.155 78 Y HN 0.414 nan 8.280 nan 0.000 0.478 79 L N 3.015 124.306 121.223 0.114 0.000 2.334 79 L HA 0.485 4.824 4.340 -0.000 0.000 0.272 79 L C 1.165 178.074 176.870 0.064 0.000 1.020 79 L CA -0.790 54.090 54.840 0.067 0.000 0.812 79 L CB 2.226 44.300 42.059 0.026 0.000 1.264 79 L HN 0.599 nan 8.230 nan 0.000 0.439 80 K N 0.075 120.502 120.400 0.045 0.000 2.323 80 K HA 0.024 4.344 4.320 -0.000 0.000 0.197 80 K C -0.359 176.255 176.600 0.023 0.000 1.043 80 K CA 0.480 56.787 56.287 0.033 0.000 0.997 80 K CB 0.498 33.014 32.500 0.027 0.000 0.807 80 K HN 0.558 nan 8.250 nan 0.000 0.497 81 D N -0.827 119.586 120.400 0.021 0.000 2.788 81 D HA 0.184 4.824 4.640 -0.000 0.000 0.247 81 D C 0.621 176.926 176.300 0.009 0.000 1.236 81 D CA -0.141 53.867 54.000 0.014 0.000 0.898 81 D CB 1.700 42.508 40.800 0.012 0.000 1.401 81 D HN 0.015 nan 8.370 nan 0.000 0.549 82 M N 2.495 122.098 119.600 0.006 0.000 2.279 82 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 82 M C 1.516 177.815 176.300 -0.002 0.000 1.062 82 M CA 2.342 57.642 55.300 -0.001 0.000 1.099 82 M CB -1.992 30.607 32.600 -0.002 0.000 1.394 82 M HN 0.643 nan 8.290 nan 0.000 0.426 83 N N 1.084 119.785 118.700 0.001 0.000 2.542 83 N HA 0.403 5.143 4.740 -0.000 0.000 0.234 83 N C 0.618 176.131 175.510 0.004 0.000 1.257 83 N CA 1.210 54.261 53.050 0.002 0.000 0.883 83 N CB -1.423 37.066 38.487 0.003 0.000 1.197 83 N HN 0.939 nan 8.380 nan 0.000 0.488 84 D N -2.936 117.465 120.400 0.003 0.000 2.497 84 D HA 0.376 5.016 4.640 -0.000 0.000 0.256 84 D C 1.123 177.423 176.300 0.001 0.000 1.273 84 D CA 0.552 54.555 54.000 0.006 0.000 0.812 84 D CB -1.262 39.544 40.800 0.011 0.000 1.190 84 D HN 0.684 nan 8.370 nan 0.000 0.524 85 F N 0.207 120.151 119.950 -0.010 0.000 2.805 85 F HA 0.621 5.148 4.527 -0.000 0.000 0.301 85 F C 2.216 178.002 175.800 -0.023 0.000 1.196 85 F CA 1.313 59.297 58.000 -0.027 0.000 1.439 85 F CB -0.739 38.238 39.000 -0.039 0.000 1.117 85 F HN 0.617 nan 8.300 nan 0.000 0.581 86 A N 0.060 122.877 122.820 -0.005 0.000 1.944 86 A HA 0.346 4.666 4.320 -0.000 0.000 0.209 86 A C 2.294 179.889 177.584 0.019 0.000 1.328 86 A CA 1.232 53.271 52.037 0.004 0.000 0.693 86 A CB -1.216 17.787 19.000 0.005 0.000 0.994 86 A HN 0.639 nan 8.150 nan 0.000 0.485 87 K N -0.248 120.166 120.400 0.023 0.000 2.209 87 K HA 0.035 4.354 4.320 -0.000 0.000 0.204 87 K C 1.934 178.564 176.600 0.051 0.000 1.048 87 K CA 1.842 58.150 56.287 0.035 0.000 0.940 87 K CB -0.819 31.700 32.500 0.030 0.000 0.729 87 K HN 0.501 nan 8.250 nan 0.000 0.451 88 M N 1.315 120.941 119.600 0.044 0.000 2.099 88 M HA -0.074 4.406 4.480 -0.000 0.000 0.262 88 M C 1.651 178.009 176.300 0.097 0.000 1.067 88 M CA 2.077 57.414 55.300 0.063 0.000 1.124 88 M CB -0.615 32.002 32.600 0.028 0.000 1.353 88 M HN 0.440 nan 8.290 nan 0.000 0.410 89 N N 0.479 119.207 118.700 0.047 0.000 2.520 89 N HA -0.173 4.566 4.740 -0.000 0.000 0.185 89 N C 1.429 177.020 175.510 0.134 0.000 1.068 89 N CA 1.078 54.163 53.050 0.058 0.000 0.911 89 N CB 0.043 38.523 38.487 -0.011 0.000 0.961 89 N HN 0.415 nan 8.380 nan 0.000 0.446 90 E N -0.772 119.494 120.200 0.110 0.000 2.051 90 E HA -0.016 4.334 4.350 -0.000 0.000 0.189 90 E C 1.590 178.268 176.600 0.130 0.000 0.979 90 E CA 0.922 57.383 56.400 0.101 0.000 0.803 90 E CB -0.076 29.665 29.700 0.068 0.000 0.761 90 E HN 0.130 nan 8.360 nan 0.000 0.451 91 V N 0.386 120.395 119.914 0.159 0.000 2.488 91 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 91 V C 1.996 178.258 176.094 0.280 0.000 1.046 91 V CA 1.569 63.983 62.300 0.190 0.000 1.053 91 V CB -0.723 31.209 31.823 0.181 0.000 0.679 91 V HN 0.350 nan 8.190 nan 0.000 0.458 92 Y N 1.925 122.316 120.300 0.152 0.000 2.151 92 Y HA -0.308 4.241 4.550 -0.000 0.000 0.284 92 Y C 2.442 178.461 175.900 0.198 0.000 1.166 92 Y CA 1.721 59.933 58.100 0.187 0.000 1.163 92 Y CB -0.463 38.091 38.460 0.157 0.000 0.974 92 Y HN 0.172 nan 8.280 nan 0.000 0.511 93 A N 0.090 123.108 122.820 0.329 0.000 2.024 93 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 93 A C 1.996 179.617 177.584 0.062 0.000 1.164 93 A CA 1.962 54.123 52.037 0.205 0.000 0.643 93 A CB -0.683 18.411 19.000 0.157 0.000 0.806 93 A HN 0.687 nan 8.150 nan 0.000 0.451 94 E N -1.865 118.345 120.200 0.017 0.000 2.204 94 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 94 E C 1.421 177.815 176.600 -0.343 0.000 0.989 94 E CA 1.350 57.657 56.400 -0.155 0.000 0.824 94 E CB -0.192 29.386 29.700 -0.202 0.000 0.756 94 E HN 0.869 nan 8.360 nan 0.000 0.477 95 Y N -1.795 118.312 120.300 -0.322 0.000 2.441 95 Y HA 0.089 4.639 4.550 -0.000 0.000 0.288 95 Y C 1.134 176.608 175.900 -0.709 0.000 1.118 95 Y CA 0.327 58.072 58.100 -0.592 0.000 1.215 95 Y CB 0.487 38.408 38.460 -0.897 0.000 1.118 95 Y HN -0.035 nan 8.280 nan 0.000 0.547 96 F N -1.183 118.690 119.950 -0.128 0.000 2.698 96 F HA 0.387 4.914 4.527 -0.000 0.000 0.304 96 F C 1.817 177.604 175.800 -0.021 0.000 1.108 96 F CA -0.538 57.379 58.000 -0.138 0.000 1.263 96 F CB -0.126 38.664 39.000 -0.349 0.000 1.013 96 F HN -0.054 nan 8.300 nan 0.000 0.532 97 G N 0.040 108.912 108.800 0.120 0.000 2.534 97 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 97 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 97 G C 1.629 176.581 174.900 0.085 0.000 1.128 97 G CA 0.935 46.101 45.100 0.110 0.000 0.784 97 G HN 0.379 nan 8.290 nan 0.000 0.542 98 E N 0.990 121.236 120.200 0.077 0.000 2.290 98 E HA -0.038 4.312 4.350 -0.000 0.000 0.197 98 E C 2.205 178.854 176.600 0.081 0.000 0.948 98 E CA 1.288 57.724 56.400 0.060 0.000 0.895 98 E CB -0.519 29.198 29.700 0.029 0.000 0.865 98 E HN 0.388 nan 8.360 nan 0.000 0.486 99 S N 0.761 116.538 115.700 0.128 0.000 2.439 99 S HA 0.080 4.550 4.470 -0.000 0.000 0.224 99 S C 0.610 175.270 174.600 0.100 0.000 1.029 99 S CA 0.167 58.442 58.200 0.125 0.000 0.946 99 S CB -0.409 62.900 63.200 0.182 0.000 0.797 99 S HN 0.234 nan 8.310 nan 0.000 0.504 100 K N 1.970 122.448 120.400 0.130 0.000 4.418 100 K HA -0.111 4.208 4.320 -0.000 0.000 0.285 100 K C -2.638 173.978 176.600 0.027 0.000 0.874 100 K CA 0.287 56.633 56.287 0.099 0.000 0.844 100 K CB -1.624 30.926 32.500 0.083 0.000 1.691 100 K HN 0.450 nan 8.250 nan 0.000 0.433 101 P HA 0.099 nan 4.420 nan 0.000 0.274 101 P C -0.434 176.826 177.300 -0.067 0.000 1.260 101 P CA -0.512 62.522 63.100 -0.109 0.000 0.793 101 P CB 0.611 32.133 31.700 -0.297 0.000 1.048 102 A N 1.000 123.780 122.820 -0.067 0.000 2.401 102 A HA 0.452 4.772 4.320 -0.000 0.000 0.259 102 A C 0.272 177.814 177.584 -0.070 0.000 1.103 102 A CA -0.076 51.929 52.037 -0.052 0.000 0.789 102 A CB -0.232 18.742 19.000 -0.043 0.000 1.035 102 A HN 0.569 nan 8.150 nan 0.000 0.491 103 R N 1.542 122.001 120.500 -0.068 0.000 2.795 103 R HA 0.680 5.020 4.340 -0.000 0.000 0.275 103 R C -2.120 174.119 176.300 -0.101 0.000 0.981 103 R CA -0.484 55.560 56.100 -0.093 0.000 0.917 103 R CB 2.066 32.299 30.300 -0.110 0.000 1.202 103 R HN 0.507 nan 8.270 nan 0.000 0.469 104 V N 2.219 122.056 119.914 -0.129 0.000 2.531 104 V HA 0.700 4.820 4.120 -0.000 0.000 0.301 104 V C -0.941 175.041 176.094 -0.186 0.000 1.034 104 V CA -0.576 61.643 62.300 -0.135 0.000 0.865 104 V CB 1.633 33.379 31.823 -0.129 0.000 0.995 104 V HN 0.904 nan 8.190 nan 0.000 0.424 105 A N 4.664 127.389 122.820 -0.157 0.000 2.335 105 A HA 0.904 5.224 4.320 -0.000 0.000 0.304 105 A C -1.145 176.370 177.584 -0.115 0.000 1.118 105 A CA -0.574 51.364 52.037 -0.165 0.000 0.757 105 A CB 1.826 20.735 19.000 -0.152 0.000 1.188 105 A HN 1.041 nan 8.150 nan 0.000 0.460 106 V N 1.765 121.616 119.914 -0.107 0.000 3.049 106 V HA 0.602 4.721 4.120 -0.000 0.000 0.309 106 V C -0.888 175.221 176.094 0.025 0.000 1.148 106 V CA -0.609 61.675 62.300 -0.027 0.000 0.990 106 V CB 2.037 33.864 31.823 0.008 0.000 1.039 106 V HN 0.984 nan 8.190 nan 0.000 0.430 107 E N 2.926 123.147 120.200 0.034 0.000 2.156 107 E HA 0.620 4.970 4.350 -0.000 0.000 0.279 107 E C -0.860 175.778 176.600 0.062 0.000 0.965 107 E CA -0.512 55.915 56.400 0.046 0.000 0.789 107 E CB 1.834 31.547 29.700 0.023 0.000 1.098 107 E HN 0.772 nan 8.360 nan 0.000 0.397 108 V N 1.216 121.175 119.914 0.075 0.000 3.096 108 V HA 0.398 4.518 4.120 -0.000 0.000 0.319 108 V C 0.956 177.064 176.094 0.023 0.000 1.103 108 V CA -0.530 61.801 62.300 0.053 0.000 1.016 108 V CB 1.502 33.356 31.823 0.051 0.000 1.090 108 V HN 0.716 nan 8.190 nan 0.000 0.449 109 S N 0.356 116.059 115.700 0.005 0.000 2.338 109 S HA 0.043 4.512 4.470 -0.000 0.000 0.218 109 S C 0.873 175.471 174.600 -0.003 0.000 1.032 109 S CA 1.652 59.852 58.200 -0.001 0.000 0.999 109 S CB -0.269 62.926 63.200 -0.008 0.000 0.905 109 S HN 0.836 nan 8.310 nan 0.000 0.439 110 R N -0.569 119.922 120.500 -0.015 0.000 2.707 110 R HA 0.602 4.941 4.340 -0.000 0.000 0.272 110 R C -2.080 174.201 176.300 -0.032 0.000 1.011 110 R CA -0.519 55.572 56.100 -0.016 0.000 0.893 110 R CB 0.947 31.238 30.300 -0.016 0.000 1.233 110 R HN 0.146 nan 8.270 nan 0.000 0.464 111 L N 2.758 123.968 121.223 -0.022 0.000 2.319 111 L HA 0.621 4.960 4.340 -0.000 0.000 0.267 111 L C -2.157 174.698 176.870 -0.025 0.000 1.011 111 L CA -2.572 52.248 54.840 -0.033 0.000 0.818 111 L CB 2.108 44.165 42.059 -0.003 0.000 1.316 111 L HN 0.544 nan 8.230 nan 0.000 0.432 112 P HA -0.040 nan 4.420 nan 0.000 0.263 112 P C -0.490 176.813 177.300 0.004 0.000 1.175 112 P CA 0.207 63.298 63.100 -0.015 0.000 0.761 112 P CB 0.264 31.954 31.700 -0.016 0.000 0.794 113 K N 1.698 122.104 120.400 0.009 0.000 3.193 113 K HA -0.269 4.051 4.320 -0.000 0.000 0.294 113 K C 0.492 177.099 176.600 0.012 0.000 1.185 113 K CA 1.396 57.692 56.287 0.014 0.000 0.866 113 K CB -2.346 30.168 32.500 0.023 0.000 1.227 113 K HN 0.635 nan 8.250 nan 0.000 0.467 114 D N -2.378 118.026 120.400 0.007 0.000 3.041 114 D HA -0.168 4.472 4.640 -0.000 0.000 0.220 114 D C 0.120 176.428 176.300 0.013 0.000 1.157 114 D CA 1.085 55.090 54.000 0.008 0.000 0.876 114 D CB -1.135 39.670 40.800 0.008 0.000 1.107 114 D HN 0.446 nan 8.370 nan 0.000 0.422 115 V N -2.019 117.905 119.914 0.017 0.000 3.566 115 V HA 0.161 4.280 4.120 -0.000 0.000 0.301 115 V C 2.040 178.150 176.094 0.026 0.000 1.105 115 V CA 0.104 62.418 62.300 0.023 0.000 1.142 115 V CB 0.583 32.423 31.823 0.029 0.000 1.107 115 V HN 0.143 nan 8.190 nan 0.000 0.481 116 L N 1.071 122.312 121.223 0.030 0.000 2.477 116 L HA 0.504 4.843 4.340 -0.000 0.000 0.220 116 L C 0.744 177.640 176.870 0.044 0.000 1.106 116 L CA 0.717 55.577 54.840 0.032 0.000 0.851 116 L CB 0.185 42.261 42.059 0.028 0.000 0.994 116 L HN 0.673 nan 8.230 nan 0.000 0.462 117 I N -0.484 120.117 120.570 0.052 0.000 2.775 117 I HA 0.286 4.456 4.170 -0.000 0.000 0.295 117 I C -1.604 174.565 176.117 0.087 0.000 1.287 117 I CA -0.408 60.934 61.300 0.071 0.000 1.029 117 I CB 2.885 40.921 38.000 0.059 0.000 1.282 117 I HN -0.093 nan 8.210 nan 0.000 0.426 118 E N 7.332 127.614 120.200 0.136 0.000 2.275 118 E HA 0.594 4.944 4.350 -0.000 0.000 0.270 118 E C -1.841 174.885 176.600 0.211 0.000 0.882 118 E CA -0.644 55.854 56.400 0.164 0.000 0.758 118 E CB 2.241 32.041 29.700 0.167 0.000 1.195 118 E HN 0.538 nan 8.360 nan 0.000 0.419 119 I N 3.911 124.574 120.570 0.156 0.000 2.499 119 I HA 0.247 4.416 4.170 -0.000 0.000 0.288 119 I C -0.487 175.705 176.117 0.125 0.000 1.048 119 I CA -0.663 60.711 61.300 0.123 0.000 1.062 119 I CB 1.955 40.023 38.000 0.113 0.000 1.238 119 I HN 0.539 nan 8.210 nan 0.000 0.426 120 E N 6.334 126.602 120.200 0.114 0.000 2.221 120 E HA 0.894 5.243 4.350 -0.000 0.000 0.268 120 E C -1.381 175.254 176.600 0.057 0.000 0.933 120 E CA -0.911 55.555 56.400 0.110 0.000 0.809 120 E CB 2.704 32.499 29.700 0.160 0.000 1.190 120 E HN 0.595 nan 8.360 nan 0.000 0.406 121 A N 2.795 125.644 122.820 0.049 0.000 2.572 121 A HA 0.652 4.972 4.320 -0.000 0.000 0.295 121 A C -1.216 176.347 177.584 -0.036 0.000 1.072 121 A CA -0.864 51.170 52.037 -0.005 0.000 0.691 121 A CB 1.238 20.239 19.000 0.001 0.000 1.291 121 A HN 0.628 nan 8.150 nan 0.000 0.404 122 I N 0.896 121.414 120.570 -0.087 0.000 2.509 122 I HA 0.655 4.825 4.170 -0.000 0.000 0.293 122 I C 0.303 176.334 176.117 -0.143 0.000 1.020 122 I CA -0.528 60.667 61.300 -0.175 0.000 1.088 122 I CB 2.088 39.980 38.000 -0.179 0.000 1.267 122 I HN 0.835 nan 8.210 nan 0.000 0.430 123 A N 5.360 128.054 122.820 -0.210 0.000 2.423 123 A HA 0.798 5.118 4.320 -0.000 0.000 0.304 123 A C -1.926 175.638 177.584 -0.034 0.000 1.104 123 A CA -0.443 51.516 52.037 -0.131 0.000 0.757 123 A CB 1.752 20.585 19.000 -0.277 0.000 1.313 123 A HN 0.643 nan 8.150 nan 0.000 0.423 124 Y N 0.465 120.739 120.300 -0.042 0.000 2.457 124 Y HA 0.640 5.190 4.550 -0.000 0.000 0.343 124 Y C -0.635 175.272 175.900 0.013 0.000 0.994 124 Y CA -0.630 57.360 58.100 -0.183 0.000 1.031 124 Y CB 1.810 40.039 38.460 -0.385 0.000 1.246 124 Y HN 0.673 nan 8.280 nan 0.000 0.449 125 K N 4.277 124.256 120.400 -0.703 0.000 2.426 125 K HA 0.363 4.683 4.320 -0.000 0.000 0.254 125 K C -0.877 175.105 176.600 -1.030 0.000 0.936 125 K CA -0.666 55.199 56.287 -0.704 0.000 0.801 125 K CB 1.279 33.310 32.500 -0.781 0.000 1.139 125 K HN 0.751 nan 8.250 nan 0.000 0.424 126 E N 0.000 119.776 120.200 -0.707 0.000 2.725 126 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 126 E CA 0.000 56.120 56.400 -0.467 0.000 0.976 126 E CB 0.000 29.616 29.700 -0.139 0.000 0.812 126 E HN 0.000 nan 8.360 nan 0.000 0.440