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 3nfw_1_A DATA FIRST_RESID 3 DATA SEQUENCE AEAIDQRTFR RVLGQFCTGV TIITTVHEGN PVGFACQSFA ALSLDPPLVL DATA SEQUENCE FCPTKVSRSW KAIEASGRFC VNILHEKQQH VSARFGSREP DKFAGIDWRP DATA SEQUENCE SDLGSPIIDG SLAHIDCTVH DVHDGGDHFV VFGKVHGLSE VPERKPRPLL DATA SEQUENCE FYRGEYTGIE PEKNTPAQWR DDLEAFLTA 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.586 177.584 0.004 0.000 1.274 3 A CA 0.000 52.039 52.037 0.004 0.000 0.836 3 A CB 0.000 19.002 19.000 0.003 0.000 0.831 4 E N 0.225 120.425 120.200 -0.001 0.000 2.051 4 E HA 0.116 4.476 4.350 0.016 0.000 0.192 4 E C 2.216 178.815 176.600 -0.002 0.000 0.991 4 E CA 2.391 58.788 56.400 -0.005 0.000 0.799 4 E CB -1.027 28.667 29.700 -0.010 0.000 0.748 4 E HN 1.584 nan 8.360 nan 0.000 0.449 5 A N 0.241 123.061 122.820 0.001 0.000 1.930 5 A HA 0.081 4.410 4.320 0.016 0.000 0.217 5 A C 2.477 180.069 177.584 0.014 0.000 1.175 5 A CA 1.398 53.438 52.037 0.005 0.000 0.627 5 A CB -0.345 18.657 19.000 0.005 0.000 0.815 5 A HN 0.502 nan 8.150 nan 0.000 0.443 6 I N 0.109 120.688 120.570 0.014 0.000 2.315 6 I HA -0.204 3.975 4.170 0.016 0.000 0.248 6 I C 2.761 178.896 176.117 0.030 0.000 1.117 6 I CA 1.438 62.749 61.300 0.019 0.000 1.404 6 I CB -0.760 37.248 38.000 0.014 0.000 1.071 6 I HN 0.518 nan 8.210 nan 0.000 0.419 7 D N 0.217 120.634 120.400 0.028 0.000 2.123 7 D HA -0.240 4.409 4.640 0.016 0.000 0.196 7 D C 2.065 178.405 176.300 0.067 0.000 0.992 7 D CA 1.541 55.566 54.000 0.042 0.000 0.833 7 D CB -0.571 40.245 40.800 0.026 0.000 0.954 7 D HN 0.520 nan 8.370 nan 0.000 0.455 8 Q N -1.114 118.711 119.800 0.041 0.000 2.119 8 Q HA -0.081 4.269 4.340 0.016 0.000 0.201 8 Q C 2.533 178.593 176.000 0.100 0.000 0.972 8 Q CA 0.964 56.795 55.803 0.045 0.000 0.847 8 Q CB -0.062 28.673 28.738 -0.004 0.000 0.903 8 Q HN 0.488 nan 8.270 nan 0.000 0.433 9 R N 0.331 120.873 120.500 0.070 0.000 2.081 9 R HA -0.132 4.218 4.340 0.016 0.000 0.235 9 R C 1.982 178.328 176.300 0.077 0.000 1.131 9 R CA 1.766 57.906 56.100 0.067 0.000 0.960 9 R CB -0.113 30.210 30.300 0.038 0.000 0.856 9 R HN 0.187 nan 8.270 nan 0.000 0.436 10 T N 0.663 115.263 114.554 0.077 0.000 2.708 10 T HA -0.181 4.179 4.350 0.016 0.000 0.266 10 T C 1.360 176.115 174.700 0.093 0.000 1.037 10 T CA 1.572 63.712 62.100 0.066 0.000 1.146 10 T CB -0.424 68.478 68.868 0.056 0.000 0.865 10 T HN 0.289 nan 8.240 nan 0.000 0.435 11 F N 2.284 122.231 119.950 -0.004 0.000 2.091 11 F HA -0.193 4.343 4.527 0.015 0.000 0.299 11 F C 2.546 178.348 175.800 0.003 0.000 1.103 11 F CA 1.460 59.459 58.000 -0.003 0.000 1.228 11 F CB -0.081 38.916 39.000 -0.005 0.000 0.984 11 F HN -0.047 nan 8.300 nan 0.000 0.477 12 R N -0.042 120.627 120.500 0.283 0.000 2.091 12 R HA -0.160 4.190 4.340 0.016 0.000 0.238 12 R C 2.334 178.657 176.300 0.037 0.000 1.136 12 R CA 1.805 58.011 56.100 0.176 0.000 0.959 12 R CB -0.495 29.899 30.300 0.157 0.000 0.856 12 R HN 0.343 nan 8.270 nan 0.000 0.437 13 R N 0.169 120.673 120.500 0.007 0.000 2.062 13 R HA -0.072 4.277 4.340 0.016 0.000 0.231 13 R C 2.403 178.655 176.300 -0.080 0.000 1.136 13 R CA 1.397 57.469 56.100 -0.046 0.000 0.948 13 R CB -0.444 29.834 30.300 -0.036 0.000 0.845 13 R HN 0.047 nan 8.270 nan 0.000 0.430 14 V N 1.395 121.256 119.914 -0.087 0.000 2.307 14 V HA -0.208 3.921 4.120 0.016 0.000 0.245 14 V C 2.282 178.295 176.094 -0.134 0.000 1.045 14 V CA 1.369 63.604 62.300 -0.107 0.000 1.024 14 V CB -0.403 31.351 31.823 -0.115 0.000 0.651 14 V HN 0.292 nan 8.190 nan 0.000 0.449 15 L N 0.907 121.988 121.223 -0.236 0.000 2.265 15 L HA -0.080 4.270 4.340 0.016 0.000 0.215 15 L C 2.536 179.392 176.870 -0.023 0.000 1.117 15 L CA 2.141 56.855 54.840 -0.210 0.000 0.782 15 L CB -1.941 39.857 42.059 -0.435 0.000 0.914 15 L HN 0.487 nan 8.230 nan 0.000 0.441 16 G N -1.269 107.511 108.800 -0.035 0.000 2.498 16 G HA2 -0.225 3.744 3.960 0.016 0.000 0.219 16 G HA3 -0.225 3.744 3.960 0.016 0.000 0.219 16 G C 1.409 176.274 174.900 -0.059 0.000 1.119 16 G CA -0.023 45.056 45.100 -0.035 0.000 0.766 16 G HN 0.364 nan 8.290 nan 0.000 0.552 17 Q N -0.730 119.063 119.800 -0.011 0.000 2.364 17 Q HA 0.004 4.354 4.340 0.016 0.000 0.207 17 Q C 0.171 176.360 176.000 0.315 0.000 0.970 17 Q CA 0.078 55.951 55.803 0.117 0.000 0.888 17 Q CB -0.030 28.764 28.738 0.094 0.000 0.951 17 Q HN 0.515 nan 8.270 nan 0.000 0.469 18 F N 1.246 121.259 119.950 0.104 0.000 2.404 18 F HA 0.117 4.654 4.527 0.016 0.000 0.359 18 F C 0.051 175.949 175.800 0.162 0.000 1.134 18 F CA -1.125 56.938 58.000 0.105 0.000 1.160 18 F CB 0.311 39.333 39.000 0.037 0.000 1.186 18 F HN -0.081 nan 8.300 nan 0.000 0.526 19 C N 5.917 125.067 119.300 -0.249 0.000 2.644 19 C HA 0.660 5.130 4.460 0.016 0.000 0.417 19 C C 0.408 175.180 174.990 -0.363 0.000 1.304 19 C CA 0.446 59.362 59.018 -0.170 0.000 2.035 19 C CB -0.733 26.851 27.740 -0.260 0.000 2.673 19 C HN 0.989 nan 8.230 nan 0.000 0.602 20 T N 2.877 117.390 114.554 -0.067 0.000 2.864 20 T HA 0.684 5.044 4.350 0.016 0.000 0.299 20 T C 0.184 174.926 174.700 0.069 0.000 1.166 20 T CA 0.024 62.120 62.100 -0.007 0.000 1.007 20 T CB 1.174 70.122 68.868 0.133 0.000 1.219 20 T HN 1.084 nan 8.240 nan 0.000 0.506 21 G N -0.091 108.749 108.800 0.068 0.000 2.570 21 G HA2 0.536 4.506 3.960 0.016 0.000 0.276 21 G HA3 0.536 4.506 3.960 0.016 0.000 0.276 21 G C -0.906 174.041 174.900 0.079 0.000 1.346 21 G CA -0.605 44.538 45.100 0.072 0.000 1.034 21 G HN 0.976 nan 8.290 nan 0.000 0.512 22 V N -0.076 119.856 119.914 0.031 0.000 2.638 22 V HA 0.592 4.721 4.120 0.016 0.000 0.306 22 V C 0.196 176.220 176.094 -0.117 0.000 1.052 22 V CA -0.460 61.828 62.300 -0.019 0.000 0.885 22 V CB 1.603 33.450 31.823 0.041 0.000 0.999 22 V HN 1.160 nan 8.190 nan 0.000 0.424 23 T N 2.600 117.029 114.554 -0.208 0.000 2.912 23 T HA 0.778 5.137 4.350 0.016 0.000 0.288 23 T C -0.777 173.678 174.700 -0.408 0.000 1.030 23 T CA -0.757 61.143 62.100 -0.333 0.000 1.020 23 T CB 1.806 70.381 68.868 -0.488 0.000 1.056 23 T HN 0.296 nan 8.240 nan 0.000 0.480 24 I N 2.776 123.075 120.570 -0.452 0.000 2.362 24 I HA 0.413 4.593 4.170 0.016 0.000 0.289 24 I C -0.180 175.603 176.117 -0.557 0.000 0.994 24 I CA -1.154 59.774 61.300 -0.620 0.000 1.158 24 I CB 1.179 38.718 38.000 -0.769 0.000 1.315 24 I HN 0.718 nan 8.210 nan 0.000 0.451 25 I N 6.126 126.282 120.570 -0.690 0.000 2.354 25 I HA 0.353 4.532 4.170 0.016 0.000 0.292 25 I C 0.399 176.370 176.117 -0.243 0.000 0.989 25 I CA -0.251 60.737 61.300 -0.520 0.000 1.188 25 I CB 1.875 39.340 38.000 -0.892 0.000 1.342 25 I HN 0.628 nan 8.210 nan 0.000 0.457 26 T N 1.007 115.533 114.554 -0.047 0.000 2.916 26 T HA 0.714 5.073 4.350 0.016 0.000 0.292 26 T C -0.477 174.287 174.700 0.106 0.000 1.055 26 T CA -0.684 61.446 62.100 0.049 0.000 1.009 26 T CB 2.538 71.422 68.868 0.028 0.000 1.118 26 T HN 0.557 nan 8.240 nan 0.000 0.497 27 T N -0.276 114.316 114.554 0.063 0.000 2.731 27 T HA 0.630 4.989 4.350 0.016 0.000 0.300 27 T C -1.819 172.838 174.700 -0.071 0.000 1.283 27 T CA -0.520 61.603 62.100 0.039 0.000 1.005 27 T CB 1.701 70.630 68.868 0.101 0.000 1.420 27 T HN 0.732 nan 8.240 nan 0.000 0.503 28 V N 1.810 121.693 119.914 -0.052 0.000 2.487 28 V HA 0.766 4.895 4.120 0.016 0.000 0.298 28 V C 0.084 176.160 176.094 -0.030 0.000 1.028 28 V CA -0.376 61.877 62.300 -0.077 0.000 0.860 28 V CB 0.909 32.703 31.823 -0.048 0.000 0.991 28 V HN 1.173 nan 8.190 nan 0.000 0.427 29 H N 1.759 120.808 119.070 -0.034 0.000 2.727 29 H HA 0.737 5.302 4.556 0.016 0.000 0.330 29 H C 0.585 175.902 175.328 -0.019 0.000 0.986 29 H CA 0.240 56.274 56.048 -0.023 0.000 1.251 29 H CB 1.171 30.917 29.762 -0.026 0.000 1.493 29 H HN 1.603 nan 8.280 nan 0.000 0.515 30 E N 0.911 121.104 120.200 -0.013 0.000 2.199 30 E HA 0.043 4.402 4.350 0.016 0.000 0.208 30 E C 2.107 178.706 176.600 -0.001 0.000 1.310 30 E CA 1.969 58.365 56.400 -0.007 0.000 0.709 30 E CB -2.560 27.135 29.700 -0.009 0.000 1.127 30 E HN 2.916 nan 8.360 nan 0.000 0.354 31 G N -0.958 107.845 108.800 0.004 0.000 2.241 31 G HA2 -0.257 3.712 3.960 0.016 0.000 0.244 31 G HA3 -0.257 3.712 3.960 0.016 0.000 0.244 31 G C 0.262 175.174 174.900 0.021 0.000 0.998 31 G CA 0.327 45.438 45.100 0.019 0.000 0.621 31 G HN 1.176 nan 8.290 nan 0.000 0.519 32 N N 1.909 120.601 118.700 -0.013 0.000 2.405 32 N HA 0.530 5.280 4.740 0.016 0.000 0.299 32 N C -2.829 172.583 175.510 -0.163 0.000 1.075 32 N CA -1.165 51.858 53.050 -0.044 0.000 0.884 32 N CB 2.401 40.876 38.487 -0.019 0.000 1.194 32 N HN 0.171 nan 8.380 nan 0.000 0.491 33 P HA 0.210 nan 4.420 nan 0.000 0.279 33 P C -0.690 176.386 177.300 -0.373 0.000 1.239 33 P CA -0.217 62.416 63.100 -0.779 0.000 0.789 33 P CB 1.133 31.659 31.700 -1.958 0.000 0.933 34 V N 2.053 121.887 119.914 -0.133 0.000 2.789 34 V HA 0.862 4.991 4.120 0.016 0.000 0.311 34 V C 0.502 176.827 176.094 0.385 0.000 1.073 34 V CA -0.352 62.072 62.300 0.207 0.000 0.921 34 V CB 2.057 33.943 31.823 0.104 0.000 1.009 34 V HN 0.938 nan 8.190 nan 0.000 0.426 35 G N 2.454 111.564 108.800 0.518 0.000 2.660 35 G HA2 0.827 4.796 3.960 0.016 0.000 0.290 35 G HA3 0.827 4.796 3.960 0.016 0.000 0.290 35 G C -1.693 173.432 174.900 0.375 0.000 1.432 35 G CA -0.571 44.719 45.100 0.316 0.000 0.807 35 G HN 1.056 nan 8.290 nan 0.000 0.485 36 F N -0.863 119.029 119.950 -0.098 0.000 2.631 36 F HA 0.852 5.388 4.527 0.015 0.000 0.308 36 F C -0.072 175.612 175.800 -0.193 0.000 1.097 36 F CA -1.417 56.562 58.000 -0.035 0.000 0.952 36 F CB 1.468 40.492 39.000 0.041 0.000 1.307 36 F HN 0.835 nan 8.300 nan 0.000 0.450 37 A N 1.805 124.524 122.820 -0.168 0.000 2.388 37 A HA 0.616 4.945 4.320 0.016 0.000 0.257 37 A C -0.771 176.646 177.584 -0.279 0.000 1.095 37 A CA -0.305 51.563 52.037 -0.282 0.000 0.791 37 A CB 0.490 19.440 19.000 -0.083 0.000 1.029 37 A HN 1.219 nan 8.150 nan 0.000 0.489 38 C N 2.173 121.268 119.300 -0.343 0.000 2.701 38 C HA 0.595 5.064 4.460 0.016 0.000 0.336 38 C C 0.647 175.591 174.990 -0.076 0.000 1.123 38 C CA -0.347 58.564 59.018 -0.178 0.000 1.326 38 C CB 1.212 28.750 27.740 -0.337 0.000 1.833 38 C HN 1.058 nan 8.230 nan 0.000 0.473 39 Q N 2.272 122.089 119.800 0.029 0.000 2.317 39 Q HA 0.161 4.510 4.340 0.016 0.000 0.220 39 Q C 0.633 176.749 176.000 0.193 0.000 0.873 39 Q CA 0.526 56.384 55.803 0.092 0.000 0.936 39 Q CB 0.198 28.976 28.738 0.068 0.000 1.105 39 Q HN 0.694 nan 8.270 nan 0.000 0.520 40 S N 0.470 116.298 115.700 0.212 0.000 3.324 40 S HA 0.291 4.770 4.470 0.016 0.000 0.229 40 S C -0.617 174.151 174.600 0.280 0.000 1.417 40 S CA -0.862 57.469 58.200 0.218 0.000 1.211 40 S CB -0.706 62.606 63.200 0.187 0.000 1.157 40 S HN 0.379 nan 8.310 nan 0.000 0.491 41 F N 1.484 121.510 119.950 0.128 0.000 2.492 41 F HA 0.794 5.330 4.527 0.016 0.000 0.327 41 F C -0.317 175.543 175.800 0.100 0.000 1.079 41 F CA -0.776 57.303 58.000 0.131 0.000 0.967 41 F CB 1.464 40.515 39.000 0.086 0.000 1.169 41 F HN 0.396 nan 8.300 nan 0.000 0.472 42 A N 3.420 125.696 122.820 -0.908 0.000 2.589 42 A HA 0.758 5.087 4.320 0.016 0.000 0.296 42 A C -1.413 175.686 177.584 -0.808 0.000 1.062 42 A CA -0.487 51.132 52.037 -0.697 0.000 0.686 42 A CB 0.666 19.484 19.000 -0.304 0.000 1.282 42 A HN 1.430 nan 8.150 nan 0.000 0.404 43 A N 0.565 123.090 122.820 -0.492 0.000 2.477 43 A HA 0.478 4.808 4.320 0.016 0.000 0.246 43 A C 0.650 178.078 177.584 -0.260 0.000 1.078 43 A CA 0.417 52.278 52.037 -0.294 0.000 0.770 43 A CB 0.142 19.049 19.000 -0.155 0.000 1.011 43 A HN 1.889 nan 8.150 nan 0.000 0.494 44 L N 2.267 123.346 121.223 -0.239 0.000 2.515 44 L HA 0.407 4.756 4.340 0.016 0.000 0.202 44 L C 0.722 177.463 176.870 -0.215 0.000 1.056 44 L CA 1.681 56.365 54.840 -0.260 0.000 0.847 44 L CB 0.121 41.962 42.059 -0.364 0.000 1.131 44 L HN 0.719 nan 8.230 nan 0.000 0.484 45 S N -1.792 113.797 115.700 -0.185 0.000 2.541 45 S HA 0.381 4.860 4.470 0.016 0.000 0.271 45 S C -0.080 174.451 174.600 -0.115 0.000 1.133 45 S CA -0.480 57.632 58.200 -0.147 0.000 0.876 45 S CB 1.338 64.441 63.200 -0.162 0.000 1.105 45 S HN 0.177 nan 8.310 nan 0.000 0.470 46 L N 2.720 123.889 121.223 -0.089 0.000 2.221 46 L HA 0.534 4.884 4.340 0.016 0.000 0.202 46 L C 0.106 176.937 176.870 -0.065 0.000 1.074 46 L CA 1.501 56.300 54.840 -0.070 0.000 0.795 46 L CB 0.066 42.092 42.059 -0.054 0.000 0.960 46 L HN 0.789 nan 8.230 nan 0.000 0.458 47 D N 0.741 121.105 120.400 -0.060 0.000 2.421 47 D HA 0.317 4.966 4.640 0.016 0.000 0.254 47 D C -2.461 173.810 176.300 -0.049 0.000 1.238 47 D CA -1.851 52.119 54.000 -0.049 0.000 0.919 47 D CB 1.005 41.785 40.800 -0.032 0.000 1.152 47 D HN 0.081 nan 8.370 nan 0.000 0.552 48 P HA 0.343 nan 4.420 nan 0.000 0.274 48 P C -2.687 174.542 177.300 -0.119 0.000 1.246 48 P CA -1.548 61.501 63.100 -0.085 0.000 0.795 48 P CB 0.196 31.835 31.700 -0.101 0.000 1.006 49 P HA 0.251 nan 4.420 nan 0.000 0.280 49 P C -0.775 176.427 177.300 -0.163 0.000 1.300 49 P CA 0.338 63.362 63.100 -0.127 0.000 0.785 49 P CB 0.458 32.093 31.700 -0.109 0.000 0.874 50 L N 3.929 125.058 121.223 -0.156 0.000 2.388 50 L HA 0.690 5.039 4.340 0.016 0.000 0.264 50 L C 0.500 177.301 176.870 -0.115 0.000 0.998 50 L CA -1.296 53.449 54.840 -0.159 0.000 0.817 50 L CB 2.357 44.270 42.059 -0.242 0.000 1.338 50 L HN 0.164 nan 8.230 nan 0.000 0.414 51 V N 0.103 120.004 119.914 -0.022 0.000 3.113 51 V HA 0.814 4.943 4.120 0.016 0.000 0.316 51 V C -0.892 175.229 176.094 0.046 0.000 1.125 51 V CA -0.823 61.468 62.300 -0.016 0.000 1.026 51 V CB 2.039 33.976 31.823 0.190 0.000 1.080 51 V HN 0.660 nan 8.190 nan 0.000 0.444 52 L N 0.455 121.654 121.223 -0.040 0.000 2.371 52 L HA 1.024 5.374 4.340 0.016 0.000 0.262 52 L C -0.753 176.254 176.870 0.228 0.000 1.006 52 L CA -0.738 54.170 54.840 0.113 0.000 0.818 52 L CB 1.785 43.882 42.059 0.063 0.000 1.354 52 L HN 1.042 nan 8.230 nan 0.000 0.415 53 F N -0.988 119.044 119.950 0.137 0.000 2.645 53 F HA 0.827 5.365 4.527 0.017 0.000 0.310 53 F C -1.239 174.608 175.800 0.079 0.000 1.102 53 F CA -1.261 56.826 58.000 0.145 0.000 0.952 53 F CB 1.528 40.645 39.000 0.194 0.000 1.326 53 F HN 0.600 nan 8.300 nan 0.000 0.456 54 C N 3.644 123.100 119.300 0.260 0.000 2.409 54 C HA 0.522 4.992 4.460 0.016 0.000 0.297 54 C C -2.389 172.803 174.990 0.336 0.000 1.083 54 C CA -1.198 57.907 59.018 0.144 0.000 1.515 54 C CB -0.041 27.774 27.740 0.124 0.000 1.869 54 C HN 0.565 nan 8.230 nan 0.000 0.413 55 P HA 0.270 nan 4.420 nan 0.000 0.279 55 P C 0.218 177.477 177.300 -0.068 0.000 1.252 55 P CA 0.312 63.498 63.100 0.144 0.000 0.811 55 P CB 0.788 32.473 31.700 -0.025 0.000 1.035 56 T N -1.468 112.919 114.554 -0.278 0.000 2.856 56 T HA 0.121 4.480 4.350 0.016 0.000 0.306 56 T C 1.212 175.736 174.700 -0.293 0.000 1.062 56 T CA -0.321 61.401 62.100 -0.629 0.000 1.083 56 T CB 0.322 68.909 68.868 -0.468 0.000 0.984 56 T HN 0.313 nan 8.240 nan 0.000 0.542 57 K N 0.739 120.905 120.400 -0.390 0.000 2.362 57 K HA 0.010 4.340 4.320 0.016 0.000 0.200 57 K C 1.802 178.387 176.600 -0.026 0.000 1.046 57 K CA 1.035 57.150 56.287 -0.286 0.000 0.952 57 K CB -0.238 31.983 32.500 -0.465 0.000 0.753 57 K HN 0.661 nan 8.250 nan 0.000 0.466 58 V N -2.202 117.666 119.914 -0.076 0.000 3.647 58 V HA 0.105 4.234 4.120 0.016 0.000 0.279 58 V C 0.636 176.726 176.094 -0.007 0.000 1.314 58 V CA -0.417 61.867 62.300 -0.027 0.000 1.125 58 V CB 0.336 32.129 31.823 -0.051 0.000 0.907 58 V HN 0.004 nan 8.190 nan 0.000 0.434 59 S N 1.102 116.803 115.700 0.001 0.000 2.498 59 S HA 0.221 4.700 4.470 0.016 0.000 0.281 59 S C 1.338 175.940 174.600 0.004 0.000 1.265 59 S CA -0.146 58.036 58.200 -0.031 0.000 1.071 59 S CB 0.462 63.595 63.200 -0.110 0.000 0.894 59 S HN 0.639 nan 8.310 nan 0.000 0.491 60 R N 3.150 123.637 120.500 -0.023 0.000 2.115 60 R HA -0.020 4.329 4.340 0.016 0.000 0.226 60 R C 2.358 178.638 176.300 -0.033 0.000 1.100 60 R CA 1.352 57.440 56.100 -0.019 0.000 0.980 60 R CB -0.414 29.883 30.300 -0.005 0.000 0.875 60 R HN 0.587 nan 8.270 nan 0.000 0.445 61 S N 0.661 116.332 115.700 -0.049 0.000 2.368 61 S HA -0.163 4.317 4.470 0.016 0.000 0.224 61 S C 1.364 175.960 174.600 -0.006 0.000 1.029 61 S CA 0.918 59.110 58.200 -0.013 0.000 0.988 61 S CB -0.310 62.913 63.200 0.039 0.000 0.838 61 S HN 0.556 nan 8.310 nan 0.000 0.462 62 W N 2.789 123.932 121.300 -0.261 0.000 2.342 62 W HA -0.175 4.492 4.660 0.012 0.000 0.297 62 W C 1.158 177.647 176.519 -0.050 0.000 1.213 62 W CA 1.108 58.383 57.345 -0.118 0.000 1.251 62 W CB -0.121 29.271 29.460 -0.114 0.000 1.136 62 W HN 0.173 nan 8.180 nan 0.000 0.526 63 K N 0.795 120.952 120.400 -0.405 0.000 2.147 63 K HA -0.126 4.204 4.320 0.016 0.000 0.205 63 K C 2.269 178.639 176.600 -0.384 0.000 1.049 63 K CA 1.551 57.528 56.287 -0.516 0.000 0.936 63 K CB -1.161 31.186 32.500 -0.254 0.000 0.722 63 K HN 0.269 nan 8.250 nan 0.000 0.446 64 A N 1.366 124.058 122.820 -0.212 0.000 1.930 64 A HA -0.100 4.229 4.320 0.016 0.000 0.217 64 A C 2.288 179.797 177.584 -0.125 0.000 1.175 64 A CA 1.109 53.069 52.037 -0.128 0.000 0.627 64 A CB -0.524 18.453 19.000 -0.038 0.000 0.815 64 A HN 0.195 nan 8.150 nan 0.000 0.443 65 I N -0.661 119.842 120.570 -0.112 0.000 2.179 65 I HA -0.255 3.925 4.170 0.016 0.000 0.242 65 I C 2.545 178.537 176.117 -0.207 0.000 1.088 65 I CA 1.756 63.051 61.300 -0.009 0.000 1.357 65 I CB -0.361 37.798 38.000 0.265 0.000 1.051 65 I HN 0.509 nan 8.210 nan 0.000 0.409 66 E N 1.282 121.041 120.200 -0.736 0.000 2.118 66 E HA -0.262 4.097 4.350 0.016 0.000 0.195 66 E C 2.240 178.639 176.600 -0.334 0.000 0.992 66 E CA 1.389 57.333 56.400 -0.760 0.000 0.804 66 E CB 0.005 28.961 29.700 -1.241 0.000 0.741 66 E HN 0.510 nan 8.360 nan 0.000 0.458 67 A N 0.683 123.336 122.820 -0.278 0.000 1.897 67 A HA -0.155 4.174 4.320 0.016 0.000 0.215 67 A C 2.310 179.844 177.584 -0.084 0.000 1.181 67 A CA 1.858 53.801 52.037 -0.157 0.000 0.620 67 A CB -0.564 18.354 19.000 -0.137 0.000 0.821 67 A HN 0.428 nan 8.150 nan 0.000 0.443 68 S N -1.865 113.802 115.700 -0.055 0.000 2.446 68 S HA 0.314 4.794 4.470 0.016 0.000 0.225 68 S C 1.634 176.252 174.600 0.030 0.000 1.016 68 S CA 1.282 59.480 58.200 -0.004 0.000 0.943 68 S CB -0.487 62.726 63.200 0.021 0.000 0.786 68 S HN 1.945 nan 8.310 nan 0.000 0.508 69 G N 1.273 110.105 108.800 0.053 0.000 2.168 69 G HA2 -0.263 3.706 3.960 0.016 0.000 0.263 69 G HA3 -0.263 3.706 3.960 0.016 0.000 0.263 69 G C 0.050 175.068 174.900 0.196 0.000 0.977 69 G CA 0.319 45.491 45.100 0.120 0.000 0.659 69 G HN 0.689 nan 8.290 nan 0.000 0.533 70 R N -0.873 119.754 120.500 0.212 0.000 2.673 70 R HA 0.734 5.083 4.340 0.016 0.000 0.281 70 R C -0.565 175.929 176.300 0.322 0.000 0.991 70 R CA -0.616 55.594 56.100 0.184 0.000 0.896 70 R CB 1.646 31.997 30.300 0.085 0.000 1.201 70 R HN 0.570 nan 8.270 nan 0.000 0.457 71 F N -1.488 118.558 119.950 0.160 0.000 2.668 71 F HA 0.650 5.185 4.527 0.014 0.000 0.309 71 F C -1.213 174.645 175.800 0.095 0.000 1.117 71 F CA -1.334 56.741 58.000 0.124 0.000 0.951 71 F CB 1.097 40.197 39.000 0.167 0.000 1.323 71 F HN 0.517 nan 8.300 nan 0.000 0.451 72 C N 2.789 122.210 119.300 0.203 0.000 2.379 72 C HA 0.864 5.333 4.460 0.016 0.000 0.323 72 C C -0.613 174.452 174.990 0.125 0.000 1.262 72 C CA -0.448 58.637 59.018 0.111 0.000 1.581 72 C CB 0.831 28.609 27.740 0.063 0.000 2.221 72 C HN 0.766 nan 8.230 nan 0.000 0.497 73 V N 7.823 127.791 119.914 0.089 0.000 2.364 73 V HA 0.341 4.470 4.120 0.016 0.000 0.272 73 V C 0.062 176.090 176.094 -0.111 0.000 1.036 73 V CA -0.183 62.065 62.300 -0.086 0.000 0.880 73 V CB 0.812 32.536 31.823 -0.165 0.000 0.991 73 V HN 0.837 nan 8.190 nan 0.000 0.460 74 N N 5.706 124.303 118.700 -0.172 0.000 2.457 74 N HA 0.454 5.204 4.740 0.016 0.000 0.250 74 N C -0.605 174.796 175.510 -0.182 0.000 0.982 74 N CA -0.336 52.641 53.050 -0.122 0.000 0.941 74 N CB 2.217 40.636 38.487 -0.114 0.000 1.120 74 N HN 0.539 nan 8.380 nan 0.000 0.505 75 I N 3.320 123.812 120.570 -0.131 0.000 2.352 75 I HA 0.174 4.353 4.170 0.016 0.000 0.290 75 I C 0.472 176.557 176.117 -0.055 0.000 1.036 75 I CA -0.383 60.842 61.300 -0.124 0.000 1.336 75 I CB 0.706 38.652 38.000 -0.090 0.000 1.407 75 I HN 0.242 nan 8.210 nan 0.000 0.497 76 L N 5.980 127.167 121.223 -0.059 0.000 2.350 76 L HA 0.318 4.667 4.340 0.016 0.000 0.275 76 L C 0.551 177.440 176.870 0.031 0.000 1.099 76 L CA -0.504 54.324 54.840 -0.019 0.000 0.808 76 L CB 0.653 42.679 42.059 -0.055 0.000 1.149 76 L HN 0.577 nan 8.230 nan 0.000 0.442 77 H N 2.795 121.853 119.070 -0.020 0.000 2.547 77 H HA 0.010 4.575 4.556 0.016 0.000 0.362 77 H C 0.710 176.036 175.328 -0.005 0.000 1.181 77 H CA 0.017 56.064 56.048 -0.002 0.000 1.376 77 H CB 1.492 31.260 29.762 0.011 0.000 1.488 77 H HN 0.808 nan 8.280 nan 0.000 0.583 78 E N 2.652 122.751 120.200 -0.169 0.000 2.209 78 E HA -0.187 4.173 4.350 0.016 0.000 0.196 78 E C 0.985 177.667 176.600 0.136 0.000 0.993 78 E CA 1.125 57.514 56.400 -0.019 0.000 0.819 78 E CB -0.038 29.611 29.700 -0.086 0.000 0.745 78 E HN 0.526 nan 8.360 nan 0.000 0.477 79 K N 0.350 120.979 120.400 0.381 0.000 2.442 79 K HA -0.079 4.250 4.320 0.016 0.000 0.198 79 K C 1.328 178.058 176.600 0.215 0.000 1.042 79 K CA 0.889 57.316 56.287 0.233 0.000 0.958 79 K CB 0.051 32.644 32.500 0.155 0.000 0.766 79 K HN 0.284 nan 8.250 nan 0.000 0.474 80 Q N 0.396 120.290 119.800 0.156 0.000 2.212 80 Q HA 0.029 4.378 4.340 0.016 0.000 0.213 80 Q C 1.340 177.271 176.000 -0.115 0.000 0.874 80 Q CA -0.162 55.654 55.803 0.023 0.000 0.965 80 Q CB 0.535 29.247 28.738 -0.042 0.000 1.074 80 Q HN 0.281 nan 8.270 nan 0.000 0.473 81 Q N 0.622 120.382 119.800 -0.067 0.000 2.152 81 Q HA -0.266 4.084 4.340 0.016 0.000 0.206 81 Q C 1.661 177.538 176.000 -0.205 0.000 0.985 81 Q CA 2.170 57.799 55.803 -0.289 0.000 0.863 81 Q CB 0.029 28.572 28.738 -0.325 0.000 0.904 81 Q HN 0.785 nan 8.270 nan 0.000 0.422 82 H N -2.423 116.581 119.070 -0.109 0.000 2.387 82 H HA -0.062 4.504 4.556 0.016 0.000 0.299 82 H C 1.856 177.174 175.328 -0.017 0.000 1.090 82 H CA 1.285 57.303 56.048 -0.050 0.000 1.332 82 H CB -0.437 29.309 29.762 -0.027 0.000 1.386 82 H HN 0.037 nan 8.280 nan 0.000 0.516 83 V N 0.448 119.973 119.914 -0.649 0.000 2.295 83 V HA -0.288 3.842 4.120 0.016 0.000 0.246 83 V C 2.779 178.854 176.094 -0.032 0.000 1.049 83 V CA 1.872 63.968 62.300 -0.339 0.000 1.024 83 V CB -0.788 30.819 31.823 -0.360 0.000 0.648 83 V HN 0.618 nan 8.190 nan 0.000 0.447 84 S N -0.062 115.588 115.700 -0.082 0.000 2.359 84 S HA -0.229 4.251 4.470 0.016 0.000 0.224 84 S C 2.154 176.824 174.600 0.116 0.000 1.035 84 S CA 1.800 60.016 58.200 0.026 0.000 1.018 84 S CB -0.433 62.781 63.200 0.023 0.000 0.876 84 S HN 0.620 nan 8.310 nan 0.000 0.448 85 A N 1.729 124.600 122.820 0.085 0.000 1.940 85 A HA -0.119 4.211 4.320 0.016 0.000 0.219 85 A C 2.087 179.707 177.584 0.060 0.000 1.176 85 A CA 2.106 54.217 52.037 0.123 0.000 0.631 85 A CB -0.797 18.269 19.000 0.110 0.000 0.814 85 A HN 0.592 nan 8.150 nan 0.000 0.446 86 R N -0.782 119.719 120.500 0.002 0.000 2.073 86 R HA -0.086 4.264 4.340 0.016 0.000 0.234 86 R C 1.548 177.733 176.300 -0.191 0.000 1.134 86 R CA 1.999 58.029 56.100 -0.116 0.000 0.952 86 R CB -1.003 29.172 30.300 -0.209 0.000 0.850 86 R HN 0.428 nan 8.270 nan 0.000 0.433 87 F N -0.274 119.617 119.950 -0.099 0.000 2.365 87 F HA 0.152 4.689 4.527 0.016 0.000 0.300 87 F C 2.198 177.985 175.800 -0.021 0.000 1.090 87 F CA 1.369 59.316 58.000 -0.089 0.000 1.408 87 F CB -0.360 38.556 39.000 -0.139 0.000 1.060 87 F HN 0.292 nan 8.300 nan 0.000 0.534 88 G N -0.979 107.901 108.800 0.132 0.000 2.650 88 G HA2 -0.026 3.943 3.960 0.016 0.000 0.214 88 G HA3 -0.026 3.943 3.960 0.016 0.000 0.214 88 G C 0.840 175.777 174.900 0.061 0.000 1.136 88 G CA 0.579 45.738 45.100 0.098 0.000 0.789 88 G HN 0.364 nan 8.290 nan 0.000 0.536 89 S N -0.766 114.951 115.700 0.028 0.000 2.713 89 S HA 0.444 4.924 4.470 0.016 0.000 0.277 89 S C 0.915 175.515 174.600 0.000 0.000 1.168 89 S CA -0.713 57.493 58.200 0.011 0.000 0.994 89 S CB 1.411 64.605 63.200 -0.009 0.000 1.054 89 S HN 0.170 nan 8.310 nan 0.000 0.555 90 R N 0.180 120.679 120.500 -0.001 0.000 2.334 90 R HA 0.254 4.604 4.340 0.016 0.000 0.216 90 R C 0.646 176.935 176.300 -0.017 0.000 0.905 90 R CA 0.529 56.627 56.100 -0.003 0.000 1.064 90 R CB -0.628 29.675 30.300 0.005 0.000 1.046 90 R HN 0.873 nan 8.270 nan 0.000 0.508 91 E N 3.332 123.511 120.200 -0.034 0.000 2.452 91 E HA 0.084 4.443 4.350 0.016 0.000 0.261 91 E C -2.178 174.389 176.600 -0.055 0.000 0.987 91 E CA -1.509 54.865 56.400 -0.044 0.000 0.926 91 E CB -0.510 29.154 29.700 -0.059 0.000 0.934 91 E HN 0.015 nan 8.360 nan 0.000 0.452 92 P HA 0.436 nan 4.420 nan 0.000 0.276 92 P C 0.191 177.472 177.300 -0.032 0.000 1.261 92 P CA 0.934 64.020 63.100 -0.024 0.000 0.800 92 P CB 0.214 31.910 31.700 -0.006 0.000 1.066 93 D N -0.419 119.977 120.400 -0.006 0.000 2.927 93 D HA -0.184 4.466 4.640 0.016 0.000 0.236 93 D C 0.814 177.095 176.300 -0.032 0.000 1.163 93 D CA 1.222 55.235 54.000 0.022 0.000 0.801 93 D CB -2.380 38.443 40.800 0.037 0.000 0.975 93 D HN 0.531 nan 8.370 nan 0.000 0.413 94 K N -1.199 119.132 120.400 -0.115 0.000 2.288 94 K HA 0.114 4.443 4.320 0.016 0.000 0.201 94 K C 1.393 177.695 176.600 -0.497 0.000 1.048 94 K CA 1.198 57.208 56.287 -0.462 0.000 0.956 94 K CB 0.122 32.089 32.500 -0.888 0.000 0.746 94 K HN 0.721 nan 8.250 nan 0.000 0.461 95 F N 1.129 120.991 119.950 -0.147 0.000 2.797 95 F HA 0.156 4.692 4.527 0.015 0.000 0.302 95 F C 0.971 176.823 175.800 0.087 0.000 1.130 95 F CA -0.622 57.377 58.000 -0.002 0.000 1.387 95 F CB 0.073 39.057 39.000 -0.027 0.000 1.107 95 F HN -0.144 nan 8.300 nan 0.000 0.577 96 A N 0.363 123.281 122.820 0.165 0.000 2.524 96 A HA 0.400 4.730 4.320 0.016 0.000 0.250 96 A C 1.556 179.207 177.584 0.111 0.000 1.078 96 A CA 0.643 52.761 52.037 0.135 0.000 0.761 96 A CB -0.712 18.332 19.000 0.075 0.000 1.012 96 A HN 0.840 nan 8.150 nan 0.000 0.500 97 G N 1.460 110.337 108.800 0.129 0.000 2.184 97 G HA2 -0.234 3.736 3.960 0.016 0.000 0.264 97 G HA3 -0.234 3.736 3.960 0.016 0.000 0.264 97 G C 0.076 175.065 174.900 0.148 0.000 0.975 97 G CA 0.566 45.732 45.100 0.111 0.000 0.642 97 G HN 0.929 nan 8.290 nan 0.000 0.536 98 I N 1.394 122.088 120.570 0.206 0.000 2.355 98 I HA 0.312 4.491 4.170 0.016 0.000 0.288 98 I C -0.735 175.595 176.117 0.355 0.000 0.999 98 I CA -1.025 60.425 61.300 0.250 0.000 1.163 98 I CB 1.364 39.493 38.000 0.214 0.000 1.316 98 I HN -0.148 nan 8.210 nan 0.000 0.454 99 D N 7.681 128.235 120.400 0.256 0.000 2.390 99 D HA 0.260 4.910 4.640 0.016 0.000 0.249 99 D C -0.705 175.791 176.300 0.327 0.000 1.144 99 D CA 0.478 54.602 54.000 0.208 0.000 0.880 99 D CB 0.744 41.605 40.800 0.102 0.000 1.182 99 D HN 0.463 nan 8.370 nan 0.000 0.451 100 W N 1.837 123.192 121.300 0.091 0.000 3.137 100 W HA 0.553 5.222 4.660 0.016 0.000 0.324 100 W C -1.251 175.276 176.519 0.014 0.000 1.253 100 W CA -1.050 56.340 57.345 0.074 0.000 1.183 100 W CB 0.955 30.506 29.460 0.152 0.000 1.424 100 W HN 0.396 nan 8.180 nan 0.000 0.566 101 R N 1.075 121.680 120.500 0.175 0.000 2.740 101 R HA 0.674 5.023 4.340 0.016 0.000 0.273 101 R C -3.067 173.340 176.300 0.179 0.000 0.998 101 R CA -1.875 54.196 56.100 -0.048 0.000 0.900 101 R CB 2.193 32.449 30.300 -0.074 0.000 1.223 101 R HN -0.010 nan 8.270 nan 0.000 0.466 102 P HA 0.041 nan 4.420 nan 0.000 0.275 102 P C -0.247 177.085 177.300 0.054 0.000 1.227 102 P CA -0.224 62.971 63.100 0.158 0.000 0.781 102 P CB 1.240 33.006 31.700 0.111 0.000 0.906 103 S N 1.320 117.044 115.700 0.040 0.000 2.641 103 S HA 0.106 4.585 4.470 0.016 0.000 0.261 103 S C 0.893 175.510 174.600 0.028 0.000 1.257 103 S CA -0.165 58.040 58.200 0.009 0.000 0.983 103 S CB 0.122 63.331 63.200 0.015 0.000 0.990 103 S HN 0.320 nan 8.310 nan 0.000 0.572 104 D N 0.277 120.700 120.400 0.038 0.000 2.221 104 D HA -0.047 4.602 4.640 0.016 0.000 0.204 104 D C 1.430 177.741 176.300 0.017 0.000 0.982 104 D CA 1.142 55.160 54.000 0.030 0.000 0.857 104 D CB -0.322 40.501 40.800 0.038 0.000 0.934 104 D HN 0.488 nan 8.370 nan 0.000 0.475 105 L N -1.296 119.938 121.223 0.020 0.000 2.607 105 L HA 0.241 4.590 4.340 0.016 0.000 0.228 105 L C 1.487 178.368 176.870 0.018 0.000 1.123 105 L CA 0.355 55.198 54.840 0.005 0.000 0.890 105 L CB 0.362 42.417 42.059 -0.006 0.000 1.103 105 L HN 0.130 nan 8.230 nan 0.000 0.468 106 G N -0.738 108.082 108.800 0.032 0.000 2.179 106 G HA2 -0.228 3.742 3.960 0.016 0.000 0.220 106 G HA3 -0.228 3.742 3.960 0.016 0.000 0.220 106 G C 0.239 175.177 174.900 0.063 0.000 0.990 106 G CA 0.011 45.140 45.100 0.048 0.000 0.646 106 G HN 0.256 nan 8.290 nan 0.000 0.517 107 S N 2.098 117.829 115.700 0.051 0.000 2.562 107 S HA 0.583 5.063 4.470 0.016 0.000 0.275 107 S C -2.373 172.252 174.600 0.041 0.000 1.281 107 S CA -0.930 57.291 58.200 0.035 0.000 1.045 107 S CB 1.745 64.974 63.200 0.049 0.000 0.962 107 S HN 0.163 nan 8.310 nan 0.000 0.503 108 P HA 0.195 nan 4.420 nan 0.000 0.266 108 P C -0.857 176.487 177.300 0.075 0.000 1.215 108 P CA 0.140 63.245 63.100 0.008 0.000 0.763 108 P CB 0.032 31.442 31.700 -0.483 0.000 0.806 109 I N 4.893 125.538 120.570 0.125 0.000 2.315 109 I HA 0.258 4.437 4.170 0.016 0.000 0.291 109 I C 0.619 176.824 176.117 0.146 0.000 1.006 109 I CA -0.612 60.694 61.300 0.010 0.000 1.265 109 I CB 0.625 38.497 38.000 -0.213 0.000 1.387 109 I HN 0.144 nan 8.210 nan 0.000 0.475 110 I N 5.859 126.502 120.570 0.121 0.000 2.352 110 I HA 0.087 4.267 4.170 0.016 0.000 0.290 110 I C 0.021 176.205 176.117 0.112 0.000 1.036 110 I CA -0.431 60.969 61.300 0.167 0.000 1.336 110 I CB 0.364 38.420 38.000 0.093 0.000 1.407 110 I HN 0.464 nan 8.210 nan 0.000 0.497 111 D N 4.963 125.442 120.400 0.131 0.000 2.443 111 D HA 0.237 4.886 4.640 0.016 0.000 0.239 111 D C 1.106 177.445 176.300 0.066 0.000 1.136 111 D CA 1.178 55.228 54.000 0.084 0.000 0.879 111 D CB 0.974 41.820 40.800 0.076 0.000 1.195 111 D HN 0.867 nan 8.370 nan 0.000 0.443 112 G N 1.110 109.935 108.800 0.041 0.000 2.175 112 G HA2 -0.259 3.711 3.960 0.016 0.000 0.244 112 G HA3 -0.259 3.711 3.960 0.016 0.000 0.244 112 G C 0.452 175.365 174.900 0.022 0.000 0.982 112 G CA 0.296 45.404 45.100 0.012 0.000 0.641 112 G HN 0.520 nan 8.290 nan 0.000 0.527 113 S N -0.235 115.494 115.700 0.049 0.000 2.603 113 S HA 0.527 5.007 4.470 0.016 0.000 0.268 113 S C 1.759 176.410 174.600 0.086 0.000 1.317 113 S CA -0.215 58.023 58.200 0.063 0.000 1.012 113 S CB 1.439 64.667 63.200 0.048 0.000 0.926 113 S HN 0.283 nan 8.310 nan 0.000 0.539 114 L N 0.796 122.078 121.223 0.099 0.000 2.093 114 L HA 0.094 4.443 4.340 0.016 0.000 0.208 114 L C 0.959 177.868 176.870 0.064 0.000 1.085 114 L CA 1.003 55.902 54.840 0.098 0.000 0.755 114 L CB -0.288 41.820 42.059 0.082 0.000 0.904 114 L HN 0.772 nan 8.230 nan 0.000 0.435 115 A N -1.812 121.038 122.820 0.051 0.000 2.601 115 A HA 0.561 4.890 4.320 0.016 0.000 0.291 115 A C -1.428 176.190 177.584 0.056 0.000 1.075 115 A CA -0.684 51.367 52.037 0.023 0.000 0.671 115 A CB 0.995 19.987 19.000 -0.013 0.000 1.277 115 A HN 0.278 nan 8.150 nan 0.000 0.417 116 H N -0.469 118.598 119.070 -0.005 0.000 2.895 116 H HA 0.805 5.370 4.556 0.015 0.000 0.373 116 H C -1.938 173.389 175.328 -0.002 0.000 1.174 116 H CA -1.109 54.929 56.048 -0.016 0.000 1.144 116 H CB 1.504 31.265 29.762 -0.001 0.000 1.793 116 H HN 0.563 nan 8.280 nan 0.000 0.551 117 I N 2.159 122.773 120.570 0.074 0.000 2.468 117 I HA 0.104 4.283 4.170 0.016 0.000 0.285 117 I C -0.957 175.209 176.117 0.081 0.000 1.039 117 I CA -0.571 60.751 61.300 0.037 0.000 1.074 117 I CB 1.997 40.033 38.000 0.061 0.000 1.228 117 I HN 0.484 nan 8.210 nan 0.000 0.436 118 D N 5.726 126.173 120.400 0.080 0.000 2.317 118 D HA 0.498 5.147 4.640 0.016 0.000 0.234 118 D C -1.107 175.174 176.300 -0.033 0.000 1.112 118 D CA 0.170 54.201 54.000 0.051 0.000 0.840 118 D CB 0.935 41.807 40.800 0.121 0.000 1.078 118 D HN 0.445 nan 8.370 nan 0.000 0.486 119 C N 1.873 121.045 119.300 -0.213 0.000 2.889 119 C HA 0.791 5.261 4.460 0.016 0.000 0.307 119 C C 0.108 174.946 174.990 -0.253 0.000 1.251 119 C CA -0.811 57.991 59.018 -0.360 0.000 1.593 119 C CB 1.556 28.728 27.740 -0.946 0.000 2.104 119 C HN 0.720 nan 8.230 nan 0.000 0.476 120 T N -1.298 113.268 114.554 0.019 0.000 2.940 120 T HA 0.649 5.008 4.350 0.016 0.000 0.288 120 T C -0.538 174.334 174.700 0.287 0.000 1.033 120 T CA -0.541 61.648 62.100 0.150 0.000 1.033 120 T CB 0.963 69.995 68.868 0.274 0.000 1.079 120 T HN 0.451 nan 8.240 nan 0.000 0.496 121 V N 2.685 122.852 119.914 0.421 0.000 2.485 121 V HA 0.128 4.257 4.120 0.016 0.000 0.287 121 V C 1.206 177.517 176.094 0.360 0.000 1.022 121 V CA 0.257 62.858 62.300 0.501 0.000 1.067 121 V CB -0.075 32.018 31.823 0.449 0.000 0.967 121 V HN 1.106 nan 8.190 nan 0.000 0.479 122 H N 2.927 122.151 119.070 0.257 0.000 2.460 122 H HA 0.281 4.847 4.556 0.017 0.000 0.297 122 H C 0.373 175.765 175.328 0.108 0.000 1.023 122 H CA 0.949 57.110 56.048 0.189 0.000 1.321 122 H CB 0.732 30.633 29.762 0.232 0.000 1.455 122 H HN 0.710 nan 8.280 nan 0.000 0.539 123 D N -0.903 119.524 120.400 0.045 0.000 2.653 123 D HA 0.331 4.980 4.640 0.016 0.000 0.258 123 D C -1.648 174.393 176.300 -0.433 0.000 1.252 123 D CA -0.437 53.402 54.000 -0.269 0.000 0.777 123 D CB 2.206 42.784 40.800 -0.369 0.000 1.339 123 D HN -0.023 nan 8.370 nan 0.000 0.422 124 V N 2.520 122.077 119.914 -0.595 0.000 2.686 124 V HA 0.498 4.627 4.120 0.016 0.000 0.306 124 V C -0.816 174.862 176.094 -0.693 0.000 1.065 124 V CA -0.744 61.223 62.300 -0.554 0.000 0.894 124 V CB 2.136 33.785 31.823 -0.290 0.000 1.004 124 V HN 0.551 nan 8.190 nan 0.000 0.424 125 H N 1.511 120.436 119.070 -0.243 0.000 2.747 125 H HA 0.399 4.962 4.556 0.012 0.000 0.371 125 H C -0.907 174.444 175.328 0.038 0.000 1.161 125 H CA -0.732 55.243 56.048 -0.121 0.000 1.167 125 H CB 2.483 32.135 29.762 -0.185 0.000 1.732 125 H HN 0.684 nan 8.280 nan 0.000 0.544 126 D N 0.869 121.384 120.400 0.192 0.000 2.390 126 D HA 0.112 4.761 4.640 0.016 0.000 0.249 126 D C 0.248 176.569 176.300 0.036 0.000 1.144 126 D CA 0.169 54.240 54.000 0.118 0.000 0.880 126 D CB 0.887 41.729 40.800 0.071 0.000 1.182 126 D HN 0.830 nan 8.370 nan 0.000 0.451 127 G N 2.069 110.847 108.800 -0.037 0.000 4.904 127 G HA2 0.476 4.445 3.960 0.016 0.000 0.265 127 G HA3 0.476 4.445 3.960 0.016 0.000 0.265 127 G C 0.692 175.554 174.900 -0.062 0.000 1.227 127 G CA 0.283 45.362 45.100 -0.036 0.000 0.926 127 G HN 0.860 nan 8.290 nan 0.000 0.581 128 G N 1.952 110.704 108.800 -0.080 0.000 2.595 128 G HA2 -0.347 3.622 3.960 0.016 0.000 0.297 128 G HA3 -0.347 3.622 3.960 0.016 0.000 0.297 128 G C 1.027 175.855 174.900 -0.119 0.000 1.181 128 G CA 0.964 46.014 45.100 -0.084 0.000 0.963 128 G HN 0.958 nan 8.290 nan 0.000 0.541 129 D N 1.160 121.518 120.400 -0.070 0.000 2.328 129 D HA 0.347 4.997 4.640 0.016 0.000 0.221 129 D C 0.787 177.000 176.300 -0.145 0.000 1.072 129 D CA 0.769 54.711 54.000 -0.097 0.000 0.850 129 D CB -0.094 40.672 40.800 -0.057 0.000 0.922 129 D HN 0.656 nan 8.370 nan 0.000 0.516 130 H N -1.345 117.561 119.070 -0.274 0.000 2.797 130 H HA 0.578 5.143 4.556 0.015 0.000 0.362 130 H C -0.951 174.115 175.328 -0.436 0.000 1.183 130 H CA -0.829 55.045 56.048 -0.290 0.000 1.197 130 H CB 0.979 30.664 29.762 -0.128 0.000 1.835 130 H HN -0.176 nan 8.280 nan 0.000 0.567 131 F N -0.152 119.743 119.950 -0.092 0.000 2.440 131 F HA 0.498 5.035 4.527 0.016 0.000 0.328 131 F C -0.181 175.477 175.800 -0.237 0.000 1.070 131 F CA -0.843 57.028 58.000 -0.215 0.000 1.011 131 F CB 1.209 39.946 39.000 -0.437 0.000 1.226 131 F HN 0.079 nan 8.300 nan 0.000 0.491 132 V N 3.000 122.899 119.914 -0.025 0.000 2.384 132 V HA 0.466 4.596 4.120 0.016 0.000 0.287 132 V C -0.627 175.276 176.094 -0.319 0.000 1.020 132 V CA -0.772 61.457 62.300 -0.119 0.000 0.850 132 V CB 1.420 33.261 31.823 0.030 0.000 0.987 132 V HN 0.477 nan 8.190 nan 0.000 0.436 133 V N 5.497 125.101 119.914 -0.518 0.000 2.417 133 V HA 0.510 4.640 4.120 0.016 0.000 0.291 133 V C -0.538 175.496 176.094 -0.099 0.000 1.024 133 V CA -0.539 61.385 62.300 -0.628 0.000 0.861 133 V CB 1.460 32.458 31.823 -1.375 0.000 0.985 133 V HN 0.590 nan 8.190 nan 0.000 0.436 134 F N 2.674 122.583 119.950 -0.069 0.000 2.404 134 F HA 0.743 5.276 4.527 0.010 0.000 0.339 134 F C 0.879 176.850 175.800 0.286 0.000 1.105 134 F CA -1.418 56.649 58.000 0.111 0.000 1.087 134 F CB 1.531 40.639 39.000 0.180 0.000 1.143 134 F HN 0.532 nan 8.300 nan 0.000 0.491 135 G N 2.161 111.293 108.800 0.553 0.000 2.452 135 G HA2 0.469 4.439 3.960 0.016 0.000 0.324 135 G HA3 0.469 4.439 3.960 0.016 0.000 0.324 135 G C -1.251 173.750 174.900 0.168 0.000 1.214 135 G CA -0.869 44.545 45.100 0.523 0.000 0.947 135 G HN 0.541 nan 8.290 nan 0.000 0.478 136 K N 1.824 122.252 120.400 0.047 0.000 2.227 136 K HA 0.456 4.786 4.320 0.016 0.000 0.280 136 K C -0.257 176.115 176.600 -0.380 0.000 1.041 136 K CA -0.523 55.639 56.287 -0.209 0.000 0.905 136 K CB 1.159 33.543 32.500 -0.193 0.000 1.068 136 K HN 0.197 nan 8.250 nan 0.000 0.470 137 V N 5.966 125.663 119.914 -0.361 0.000 2.488 137 V HA 0.084 4.214 4.120 0.016 0.000 0.277 137 V C 0.706 176.525 176.094 -0.458 0.000 1.046 137 V CA -0.237 61.881 62.300 -0.303 0.000 0.986 137 V CB 0.955 32.694 31.823 -0.140 0.000 0.989 137 V HN 0.888 nan 8.190 nan 0.000 0.475 138 H N 3.081 122.132 119.070 -0.031 0.000 2.885 138 H HA 0.396 4.960 4.556 0.013 0.000 0.260 138 H C 0.842 176.167 175.328 -0.006 0.000 0.985 138 H CA 0.868 56.907 56.048 -0.016 0.000 1.210 138 H CB 1.737 31.491 29.762 -0.013 0.000 1.466 138 H HN 0.737 nan 8.280 nan 0.000 0.493 139 G N 0.728 109.571 108.800 0.072 0.000 2.632 139 G HA2 0.504 4.473 3.960 0.016 0.000 0.292 139 G HA3 0.504 4.473 3.960 0.016 0.000 0.292 139 G C -1.613 173.284 174.900 -0.005 0.000 1.465 139 G CA -0.652 44.474 45.100 0.045 0.000 0.824 139 G HN 0.205 nan 8.290 nan 0.000 0.509 140 L N -1.712 119.472 121.223 -0.065 0.000 2.794 140 L HA 0.960 5.310 4.340 0.016 0.000 0.261 140 L C -1.056 175.672 176.870 -0.236 0.000 0.989 140 L CA -0.851 53.872 54.840 -0.195 0.000 0.900 140 L CB 1.707 43.696 42.059 -0.116 0.000 1.473 140 L HN 1.088 nan 8.230 nan 0.000 0.414 141 S N 0.030 115.492 115.700 -0.397 0.000 2.567 141 S HA 0.517 4.996 4.470 0.016 0.000 0.270 141 S C -1.913 172.579 174.600 -0.181 0.000 1.152 141 S CA -0.368 57.691 58.200 -0.234 0.000 0.835 141 S CB 1.980 65.087 63.200 -0.155 0.000 1.115 141 S HN 0.983 nan 8.310 nan 0.000 0.459 142 E N 1.596 121.758 120.200 -0.063 0.000 2.207 142 E HA 0.658 5.017 4.350 0.016 0.000 0.270 142 E C -0.959 175.654 176.600 0.023 0.000 0.927 142 E CA -1.078 55.317 56.400 -0.009 0.000 0.799 142 E CB 1.535 31.237 29.700 0.003 0.000 1.172 142 E HN 0.291 nan 8.360 nan 0.000 0.404 143 V N 4.013 123.955 119.914 0.047 0.000 2.470 143 V HA 0.164 4.294 4.120 0.016 0.000 0.276 143 V C -1.625 174.492 176.094 0.039 0.000 1.040 143 V CA -1.175 61.155 62.300 0.051 0.000 1.008 143 V CB 0.169 32.026 31.823 0.056 0.000 0.990 143 V HN 0.737 nan 8.190 nan 0.000 0.477 144 P HA 0.330 nan 4.420 nan 0.000 0.271 144 P C 0.490 177.805 177.300 0.025 0.000 1.218 144 P CA 0.875 63.991 63.100 0.026 0.000 0.780 144 P CB 0.826 32.539 31.700 0.022 0.000 0.901 145 E N -0.300 119.915 120.200 0.025 0.000 3.799 145 E HA -0.304 4.055 4.350 0.016 0.000 0.320 145 E C 0.603 177.218 176.600 0.026 0.000 0.760 145 E CA 1.706 58.120 56.400 0.023 0.000 1.153 145 E CB -2.281 27.428 29.700 0.016 0.000 1.589 145 E HN 0.804 nan 8.360 nan 0.000 0.448 146 R N 1.007 121.526 120.500 0.032 0.000 2.389 146 R HA 0.368 4.717 4.340 0.016 0.000 0.295 146 R C -0.013 176.340 176.300 0.089 0.000 1.075 146 R CA -0.148 55.975 56.100 0.039 0.000 1.005 146 R CB 0.480 30.801 30.300 0.035 0.000 0.987 146 R HN 0.363 nan 8.270 nan 0.000 0.452 147 K N 5.919 126.392 120.400 0.123 0.000 2.412 147 K HA 0.096 4.426 4.320 0.016 0.000 0.281 147 K C -1.996 174.708 176.600 0.173 0.000 1.027 147 K CA -1.353 55.018 56.287 0.140 0.000 0.989 147 K CB 0.663 33.244 32.500 0.136 0.000 0.935 147 K HN 0.512 nan 8.250 nan 0.000 0.475 148 P HA 0.075 nan 4.420 nan 0.000 0.260 148 P C -0.988 176.289 177.300 -0.037 0.000 1.651 148 P CA -0.109 63.011 63.100 0.033 0.000 1.139 148 P CB 0.376 32.093 31.700 0.028 0.000 1.756 149 R N 3.893 124.294 120.500 -0.167 0.000 2.487 149 R HA 0.349 4.699 4.340 0.016 0.000 0.288 149 R C -2.714 173.332 176.300 -0.423 0.000 1.394 149 R CA -1.824 54.109 56.100 -0.277 0.000 1.155 149 R CB 1.982 32.117 30.300 -0.274 0.000 1.156 149 R HN 0.325 nan 8.270 nan 0.000 0.553 150 P HA 0.111 nan 4.420 nan 0.000 0.278 150 P C -0.172 177.069 177.300 -0.100 0.000 1.238 150 P CA -0.766 62.248 63.100 -0.142 0.000 0.794 150 P CB 1.137 32.801 31.700 -0.060 0.000 0.955 151 L N 3.773 124.964 121.223 -0.055 0.000 2.360 151 L HA 0.205 4.554 4.340 0.016 0.000 0.276 151 L C -0.456 176.467 176.870 0.089 0.000 1.121 151 L CA 0.254 55.105 54.840 0.019 0.000 0.845 151 L CB -0.591 41.480 42.059 0.020 0.000 1.143 151 L HN 0.235 nan 8.230 nan 0.000 0.452 152 L N 4.856 126.164 121.223 0.142 0.000 2.313 152 L HA 0.544 4.894 4.340 0.016 0.000 0.268 152 L C -1.035 176.035 176.870 0.334 0.000 1.010 152 L CA -0.732 54.212 54.840 0.173 0.000 0.814 152 L CB 1.671 43.777 42.059 0.078 0.000 1.304 152 L HN 0.496 nan 8.230 nan 0.000 0.441 153 F N 1.747 121.759 119.950 0.103 0.000 2.536 153 F HA 0.527 5.063 4.527 0.016 0.000 0.322 153 F C -1.326 174.547 175.800 0.122 0.000 1.144 153 F CA -0.586 57.460 58.000 0.075 0.000 0.924 153 F CB 1.446 40.459 39.000 0.023 0.000 1.181 153 F HN 0.263 nan 8.300 nan 0.000 0.438 154 Y N 5.516 125.560 120.300 -0.427 0.000 2.399 154 Y HA 0.421 4.981 4.550 0.015 0.000 0.327 154 Y C -0.001 175.674 175.900 -0.375 0.000 1.111 154 Y CA -1.550 56.382 58.100 -0.280 0.000 1.047 154 Y CB 1.159 39.525 38.460 -0.157 0.000 1.259 154 Y HN 0.703 nan 8.280 nan 0.000 0.434 155 R N 4.130 124.191 120.500 -0.732 0.000 3.405 155 R HA -0.223 4.127 4.340 0.016 0.000 0.258 155 R C 0.979 176.976 176.300 -0.504 0.000 1.030 155 R CA 1.273 56.999 56.100 -0.623 0.000 0.691 155 R CB -1.809 28.030 30.300 -0.770 0.000 1.093 155 R HN 1.613 nan 8.270 nan 0.000 0.448 156 G N -0.891 107.516 108.800 -0.654 0.000 2.159 156 G HA2 -0.330 3.640 3.960 0.016 0.000 0.256 156 G HA3 -0.330 3.640 3.960 0.016 0.000 0.256 156 G C -0.098 174.332 174.900 -0.784 0.000 0.977 156 G CA 0.726 45.460 45.100 -0.609 0.000 0.652 156 G HN 0.536 nan 8.290 nan 0.000 0.531 157 E N -1.023 118.602 120.200 -0.960 0.000 2.312 157 E HA 0.577 4.936 4.350 0.016 0.000 0.267 157 E C -0.865 175.448 176.600 -0.478 0.000 0.894 157 E CA -1.140 54.939 56.400 -0.535 0.000 0.773 157 E CB 1.310 30.872 29.700 -0.230 0.000 1.241 157 E HN 0.159 nan 8.360 nan 0.000 0.432 158 Y N 0.637 120.943 120.300 0.010 0.000 2.336 158 Y HA 0.304 4.863 4.550 0.015 0.000 0.331 158 Y C 0.928 176.860 175.900 0.054 0.000 1.211 158 Y CA 0.422 58.598 58.100 0.127 0.000 1.346 158 Y CB 1.343 39.902 38.460 0.165 0.000 1.271 158 Y HN 0.447 nan 8.280 nan 0.000 0.538 159 T N -0.032 114.665 114.554 0.240 0.000 2.626 159 T HA 0.809 5.168 4.350 0.016 0.000 0.299 159 T C -0.674 174.078 174.700 0.088 0.000 1.181 159 T CA -0.109 62.068 62.100 0.129 0.000 1.053 159 T CB 1.306 70.227 68.868 0.088 0.000 1.566 159 T HN 0.903 nan 8.240 nan 0.000 0.486 160 G N 0.226 109.046 108.800 0.034 0.000 2.645 160 G HA2 0.612 4.581 3.960 0.016 0.000 0.292 160 G HA3 0.612 4.581 3.960 0.016 0.000 0.292 160 G C -0.954 173.931 174.900 -0.025 0.000 1.415 160 G CA -0.425 44.674 45.100 -0.001 0.000 0.785 160 G HN 1.059 nan 8.290 nan 0.000 0.483 161 I N -2.106 118.441 120.570 -0.038 0.000 2.886 161 I HA 0.784 4.964 4.170 0.016 0.000 0.299 161 I C -0.227 175.872 176.117 -0.031 0.000 1.044 161 I CA -0.678 60.597 61.300 -0.042 0.000 1.310 161 I CB 1.748 39.723 38.000 -0.042 0.000 1.441 161 I HN 0.367 nan 8.210 nan 0.000 0.578 162 E N 5.293 125.474 120.200 -0.030 0.000 2.055 162 E HA 0.414 4.774 4.350 0.016 0.000 0.274 162 E C -2.205 174.384 176.600 -0.019 0.000 0.949 162 E CA -2.637 53.751 56.400 -0.021 0.000 0.775 162 E CB 1.275 30.962 29.700 -0.021 0.000 1.097 162 E HN 0.410 nan 8.360 nan 0.000 0.404 163 P HA -0.071 nan 4.420 nan 0.000 0.225 163 P C 0.829 178.124 177.300 -0.008 0.000 1.148 163 P CA 1.347 64.441 63.100 -0.010 0.000 0.779 163 P CB 0.260 31.957 31.700 -0.005 0.000 0.780 164 E N 1.019 121.214 120.200 -0.009 0.000 2.338 164 E HA -0.169 4.190 4.350 0.016 0.000 0.197 164 E C 1.700 178.293 176.600 -0.012 0.000 1.007 164 E CA 1.078 57.473 56.400 -0.009 0.000 0.849 164 E CB -1.132 28.563 29.700 -0.008 0.000 0.774 164 E HN 0.413 nan 8.360 nan 0.000 0.506 165 K N 0.407 120.798 120.400 -0.015 0.000 2.459 165 K HA 0.053 4.382 4.320 0.016 0.000 0.193 165 K C 0.000 176.590 176.600 -0.017 0.000 1.030 165 K CA -0.167 56.108 56.287 -0.019 0.000 1.026 165 K CB 0.151 32.636 32.500 -0.025 0.000 0.809 165 K HN 0.168 nan 8.250 nan 0.000 0.504 166 N N 2.161 120.853 118.700 -0.012 0.000 2.440 166 N HA -0.005 4.745 4.740 0.016 0.000 0.265 166 N C -0.776 174.727 175.510 -0.011 0.000 1.239 166 N CA 0.774 53.820 53.050 -0.007 0.000 0.909 166 N CB 0.812 39.298 38.487 -0.002 0.000 1.066 166 N HN -0.083 nan 8.380 nan 0.000 0.474 167 T N 2.866 117.413 114.554 -0.012 0.000 2.879 167 T HA 0.415 4.774 4.350 0.016 0.000 0.290 167 T C -2.184 172.498 174.700 -0.029 0.000 0.993 167 T CA -1.022 61.063 62.100 -0.025 0.000 0.975 167 T CB 1.475 70.321 68.868 -0.036 0.000 0.981 167 T HN 0.265 nan 8.240 nan 0.000 0.439 168 P HA 0.512 nan 4.420 nan 0.000 0.267 168 P C -1.236 176.007 177.300 -0.095 0.000 1.200 168 P CA -0.444 62.630 63.100 -0.042 0.000 0.772 168 P CB 0.387 32.062 31.700 -0.042 0.000 0.855 169 A N 2.179 124.932 122.820 -0.111 0.000 2.343 169 A HA 0.466 4.796 4.320 0.016 0.000 0.316 169 A C -0.721 176.620 177.584 -0.406 0.000 1.104 169 A CA -0.616 51.240 52.037 -0.301 0.000 0.768 169 A CB 1.086 19.940 19.000 -0.244 0.000 1.213 169 A HN 0.449 nan 8.150 nan 0.000 0.456 170 Q N 0.783 120.241 119.800 -0.570 0.000 2.274 170 Q HA 0.486 4.835 4.340 0.016 0.000 0.260 170 Q C -1.660 173.927 176.000 -0.688 0.000 0.974 170 Q CA 0.175 55.718 55.803 -0.434 0.000 0.876 170 Q CB 2.010 30.604 28.738 -0.240 0.000 1.297 170 Q HN 0.742 nan 8.270 nan 0.000 0.446 171 W N -0.348 120.897 121.300 -0.092 0.000 2.915 171 W HA 0.600 5.270 4.660 0.018 0.000 0.337 171 W C 0.867 177.344 176.519 -0.069 0.000 1.102 171 W CA -0.451 56.831 57.345 -0.106 0.000 1.224 171 W CB 1.196 30.569 29.460 -0.144 0.000 1.416 171 W HN 0.717 nan 8.180 nan 0.000 0.503 172 R N 0.542 121.141 120.500 0.165 0.000 2.492 172 R HA 0.093 4.443 4.340 0.016 0.000 0.219 172 R C 0.100 176.450 176.300 0.083 0.000 0.886 172 R CA 0.394 56.547 56.100 0.090 0.000 1.003 172 R CB -0.274 30.050 30.300 0.040 0.000 1.345 172 R HN 0.457 nan 8.270 nan 0.000 0.631 173 D N 2.201 122.663 120.400 0.104 0.000 2.416 173 D HA -0.021 4.628 4.640 0.016 0.000 0.240 173 D C 0.217 176.544 176.300 0.046 0.000 1.250 173 D CA 0.034 54.076 54.000 0.069 0.000 0.967 173 D CB 0.645 41.491 40.800 0.077 0.000 1.059 173 D HN 0.531 nan 8.370 nan 0.000 0.512 174 D N 3.071 123.489 120.400 0.030 0.000 2.219 174 D HA -0.189 4.460 4.640 0.016 0.000 0.205 174 D C 1.869 178.169 176.300 -0.001 0.000 0.970 174 D CA 0.333 54.339 54.000 0.010 0.000 0.851 174 D CB 0.020 40.826 40.800 0.010 0.000 0.943 174 D HN 0.437 nan 8.370 nan 0.000 0.488 175 L N 0.031 121.258 121.223 0.007 0.000 2.362 175 L HA -0.020 4.329 4.340 0.016 0.000 0.219 175 L C 1.275 178.145 176.870 0.001 0.000 1.134 175 L CA 0.862 55.704 54.840 0.003 0.000 0.807 175 L CB -0.167 41.897 42.059 0.008 0.000 0.927 175 L HN -0.049 nan 8.230 nan 0.000 0.447 176 E N 0.069 120.272 120.200 0.004 0.000 2.812 176 E HA 0.269 4.628 4.350 0.016 0.000 0.211 176 E C 0.276 176.869 176.600 -0.011 0.000 0.986 176 E CA -0.102 56.305 56.400 0.012 0.000 1.119 176 E CB 0.691 30.417 29.700 0.043 0.000 1.046 176 E HN 0.173 nan 8.360 nan 0.000 0.474 177 A N 1.300 124.087 122.820 -0.056 0.000 2.520 177 A HA 0.198 4.528 4.320 0.016 0.000 0.245 177 A C -0.003 177.549 177.584 -0.052 0.000 1.072 177 A CA -0.099 51.851 52.037 -0.145 0.000 0.761 177 A CB -0.227 18.702 19.000 -0.119 0.000 1.004 177 A HN 0.013 nan 8.150 nan 0.000 0.499 178 F N 1.701 121.360 119.950 -0.485 0.000 2.563 178 F HA 0.059 4.595 4.527 0.016 0.000 0.363 178 F C 1.489 177.135 175.800 -0.256 0.000 1.123 178 F CA -0.417 57.358 58.000 -0.375 0.000 1.307 178 F CB 0.118 38.833 39.000 -0.475 0.000 1.115 178 F HN 0.514 nan 8.300 nan 0.000 0.592 179 L N 1.365 122.572 121.223 -0.027 0.000 2.265 179 L HA -0.164 4.185 4.340 0.016 0.000 0.215 179 L C 1.970 178.830 176.870 -0.017 0.000 1.117 179 L CA 1.565 56.377 54.840 -0.046 0.000 0.782 179 L CB -0.580 41.432 42.059 -0.080 0.000 0.914 179 L HN 0.809 nan 8.230 nan 0.000 0.441 180 T N -3.918 110.648 114.554 0.020 0.000 3.105 180 T HA 0.485 4.845 4.350 0.016 0.000 0.253 180 T C 0.473 175.211 174.700 0.063 0.000 1.047 180 T CA 0.082 62.210 62.100 0.046 0.000 0.944 180 T CB 0.230 69.138 68.868 0.066 0.000 1.016 180 T HN 0.148 nan 8.240 nan 0.000 0.544 181 A N 0.000 122.827 122.820 0.012 0.000 2.254 181 A HA 0.000 4.329 4.320 0.016 0.000 0.244 181 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 181 A CB 0.000 18.835 19.000 -0.275 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486