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 2i40_1_C DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.482 32.600 -0.197 0.000 1.302 2 E N -0.688 119.505 120.200 -0.012 0.000 2.502 2 E HA 0.099 4.449 4.350 0.000 0.000 0.194 2 E C 0.289 176.848 176.600 -0.067 0.000 1.062 2 E CA 0.579 56.960 56.400 -0.031 0.000 0.867 2 E CB -0.471 29.210 29.700 -0.033 0.000 0.888 2 E HN 0.525 nan 8.360 nan 0.000 0.510 3 N N 0.163 118.788 118.700 -0.126 0.000 2.336 3 N HA 0.111 4.851 4.740 0.000 0.000 0.189 3 N C -0.792 174.440 175.510 -0.463 0.000 1.113 3 N CA 0.120 52.990 53.050 -0.299 0.000 0.858 3 N CB 0.108 38.352 38.487 -0.404 0.000 0.970 3 N HN 0.075 nan 8.380 nan 0.000 0.471 4 F N 0.596 120.484 119.950 -0.104 0.000 2.450 4 F HA 0.367 4.894 4.527 0.000 0.000 0.332 4 F C 0.553 176.287 175.800 -0.109 0.000 1.093 4 F CA -1.046 56.890 58.000 -0.106 0.000 1.003 4 F CB 1.536 40.457 39.000 -0.131 0.000 1.151 4 F HN -0.238 nan 8.300 nan 0.000 0.474 5 Q N 3.350 123.206 119.800 0.093 0.000 2.333 5 Q HA 0.341 4.682 4.340 0.000 0.000 0.268 5 Q C -1.323 174.678 176.000 0.002 0.000 1.007 5 Q CA -0.698 55.113 55.803 0.013 0.000 0.810 5 Q CB 1.260 29.989 28.738 -0.014 0.000 1.264 5 Q HN 0.500 nan 8.270 nan 0.000 0.452 6 K N 3.000 123.364 120.400 -0.060 0.000 2.368 6 K HA 0.160 4.480 4.320 0.000 0.000 0.282 6 K C 0.087 176.669 176.600 -0.031 0.000 1.035 6 K CA -0.196 56.036 56.287 -0.091 0.000 0.973 6 K CB 1.178 33.518 32.500 -0.267 0.000 0.957 6 K HN 0.514 nan 8.250 nan 0.000 0.474 7 V N 2.133 122.046 119.914 -0.001 0.000 2.484 7 V HA -0.061 4.059 4.120 0.000 0.000 0.236 7 V C 0.438 176.556 176.094 0.040 0.000 1.062 7 V CA 0.915 63.215 62.300 -0.001 0.000 1.081 7 V CB -0.168 31.629 31.823 -0.045 0.000 0.751 7 V HN 0.937 nan 8.190 nan 0.000 0.484 8 E N -0.324 119.925 120.200 0.081 0.000 2.392 8 E HA 0.387 4.737 4.350 0.000 0.000 0.279 8 E C -1.009 175.706 176.600 0.192 0.000 0.964 8 E CA -0.884 55.588 56.400 0.119 0.000 0.777 8 E CB 1.939 31.680 29.700 0.069 0.000 1.249 8 E HN 0.088 nan 8.360 nan 0.000 0.449 9 K N 2.324 122.823 120.400 0.165 0.000 2.322 9 K HA 0.228 4.548 4.320 0.000 0.000 0.283 9 K C 0.536 177.152 176.600 0.025 0.000 1.042 9 K CA -0.155 56.154 56.287 0.036 0.000 0.958 9 K CB 0.469 32.939 32.500 -0.049 0.000 0.984 9 K HN 0.691 nan 8.250 nan 0.000 0.473 10 I N -0.093 120.486 120.570 0.014 0.000 4.240 10 I HA 0.423 4.593 4.170 0.000 0.000 0.331 10 I C 0.332 176.461 176.117 0.019 0.000 1.381 10 I CA -0.564 60.766 61.300 0.049 0.000 1.136 10 I CB 1.053 39.131 38.000 0.131 0.000 1.137 10 I HN 0.607 nan 8.210 nan 0.000 0.411 11 G N 1.655 110.446 108.800 -0.014 0.000 2.361 11 G HA2 0.474 4.434 3.960 0.000 0.000 0.299 11 G HA3 0.474 4.434 3.960 0.000 0.000 0.299 11 G C -1.914 172.978 174.900 -0.014 0.000 1.544 11 G CA -0.428 44.676 45.100 0.007 0.000 0.860 11 G HN 0.492 nan 8.290 nan 0.000 0.610 12 E N -0.765 119.431 120.200 -0.007 0.000 2.407 12 E HA 0.795 5.145 4.350 0.000 0.000 0.279 12 E C -0.104 176.365 176.600 -0.219 0.000 1.012 12 E CA -0.657 55.640 56.400 -0.172 0.000 0.800 12 E CB 1.831 31.405 29.700 -0.210 0.000 1.276 12 E HN 1.775 nan 8.360 nan 0.000 0.452 13 G N -0.224 108.159 108.800 -0.695 0.000 2.570 13 G HA2 0.244 4.204 3.960 0.000 0.000 0.310 13 G HA3 0.244 4.204 3.960 0.000 0.000 0.310 13 G C 0.135 174.700 174.900 -0.557 0.000 1.266 13 G CA 0.034 44.870 45.100 -0.440 0.000 0.825 13 G HN 0.467 nan 8.290 nan 0.000 0.483 14 T N -0.705 113.733 114.554 -0.193 0.000 2.803 14 T HA -0.178 4.172 4.350 0.000 0.000 0.269 14 T C 2.188 176.829 174.700 -0.098 0.000 1.052 14 T CA 3.024 65.063 62.100 -0.101 0.000 1.136 14 T CB -0.619 68.254 68.868 0.010 0.000 0.864 14 T HN 0.591 nan 8.240 nan 0.000 0.467 15 Y N 0.535 120.825 120.300 -0.018 0.000 2.165 15 Y HA 0.314 4.864 4.550 0.000 0.000 0.286 15 Y C 1.509 177.395 175.900 -0.023 0.000 1.155 15 Y CA 0.669 58.759 58.100 -0.016 0.000 1.164 15 Y CB -1.031 37.423 38.460 -0.011 0.000 0.978 15 Y HN 0.365 nan 8.280 nan 0.000 0.513 16 G N -0.636 107.786 108.800 -0.630 0.000 2.553 16 G HA2 0.306 4.266 3.960 0.000 0.000 0.106 16 G HA3 0.306 4.266 3.960 0.000 0.000 0.106 16 G C -1.690 172.917 174.900 -0.487 0.000 1.126 16 G CA -0.314 44.569 45.100 -0.361 0.000 1.075 16 G HN 0.270 nan 8.290 nan 0.000 0.472 17 V N 0.247 120.036 119.914 -0.208 0.000 2.789 17 V HA 0.708 4.828 4.120 0.000 0.000 0.311 17 V C -0.395 175.630 176.094 -0.115 0.000 1.073 17 V CA -0.717 61.435 62.300 -0.246 0.000 0.921 17 V CB 1.809 33.414 31.823 -0.364 0.000 1.009 17 V HN 0.800 nan 8.190 nan 0.000 0.426 18 V N 4.150 123.985 119.914 -0.131 0.000 2.384 18 V HA 0.501 4.621 4.120 0.000 0.000 0.287 18 V C -1.081 174.926 176.094 -0.144 0.000 1.020 18 V CA -0.650 61.642 62.300 -0.013 0.000 0.850 18 V CB 1.201 33.089 31.823 0.108 0.000 0.987 18 V HN 0.747 nan 8.190 nan 0.000 0.436 19 Y N 2.645 123.018 120.300 0.121 0.000 2.420 19 Y HA 0.462 5.012 4.550 0.000 0.000 0.334 19 Y C 0.467 176.413 175.900 0.078 0.000 1.094 19 Y CA -0.690 57.460 58.100 0.084 0.000 1.126 19 Y CB 1.636 40.132 38.460 0.061 0.000 1.217 19 Y HN 0.462 nan 8.280 nan 0.000 0.462 20 K N 2.305 122.829 120.400 0.207 0.000 2.297 20 K HA 0.730 5.050 4.320 0.000 0.000 0.286 20 K C -1.094 175.504 176.600 -0.003 0.000 1.053 20 K CA -0.142 56.153 56.287 0.012 0.000 0.940 20 K CB 0.381 32.786 32.500 -0.158 0.000 1.019 20 K HN 0.822 nan 8.250 nan 0.000 0.475 21 A N 4.085 126.882 122.820 -0.038 0.000 2.566 21 A HA 0.625 4.945 4.320 0.000 0.000 0.292 21 A C -1.446 176.169 177.584 0.051 0.000 1.112 21 A CA -1.087 50.963 52.037 0.022 0.000 0.707 21 A CB 1.290 20.326 19.000 0.061 0.000 1.302 21 A HN 0.930 nan 8.150 nan 0.000 0.409 22 R N 1.190 121.749 120.500 0.097 0.000 2.686 22 R HA 0.507 4.847 4.340 0.000 0.000 0.286 22 R C -1.036 175.309 176.300 0.074 0.000 0.969 22 R CA -0.778 55.370 56.100 0.080 0.000 0.898 22 R CB 1.326 31.624 30.300 -0.003 0.000 1.183 22 R HN 0.582 nan 8.270 nan 0.000 0.456 23 N N 2.465 121.150 118.700 -0.024 0.000 2.431 23 N HA -0.002 4.738 4.740 0.000 0.000 0.265 23 N C 0.003 175.391 175.510 -0.203 0.000 1.184 23 N CA 0.195 53.062 53.050 -0.304 0.000 0.943 23 N CB 1.085 39.411 38.487 -0.268 0.000 1.080 23 N HN 0.663 nan 8.380 nan 0.000 0.477 24 K N 3.044 123.306 120.400 -0.229 0.000 2.283 24 K HA -0.026 4.294 4.320 0.000 0.000 0.202 24 K C 1.340 177.866 176.600 -0.124 0.000 1.048 24 K CA 0.906 57.109 56.287 -0.140 0.000 0.948 24 K CB 0.329 32.753 32.500 -0.126 0.000 0.742 24 K HN 0.557 nan 8.250 nan 0.000 0.458 25 L N -0.473 120.657 121.223 -0.155 0.000 2.316 25 L HA -0.035 4.305 4.340 0.000 0.000 0.207 25 L C 2.443 179.258 176.870 -0.093 0.000 1.070 25 L CA 1.077 55.847 54.840 -0.117 0.000 0.820 25 L CB -0.200 41.782 42.059 -0.128 0.000 0.992 25 L HN 0.207 nan 8.230 nan 0.000 0.466 26 T N -4.317 110.175 114.554 -0.103 0.000 3.015 26 T HA 0.228 4.578 4.350 0.000 0.000 0.250 26 T C 1.504 176.176 174.700 -0.046 0.000 1.057 26 T CA 0.634 62.694 62.100 -0.067 0.000 1.066 26 T CB 0.774 69.606 68.868 -0.060 0.000 0.959 26 T HN 0.397 nan 8.240 nan 0.000 0.488 27 G N 1.367 110.134 108.800 -0.054 0.000 2.176 27 G HA2 -0.268 3.692 3.960 0.000 0.000 0.253 27 G HA3 -0.268 3.692 3.960 0.000 0.000 0.253 27 G C -0.151 174.743 174.900 -0.009 0.000 0.979 27 G CA 0.246 45.327 45.100 -0.031 0.000 0.641 27 G HN 0.864 nan 8.290 nan 0.000 0.530 28 E N 0.593 120.792 120.200 -0.002 0.000 2.376 28 E HA 0.384 4.734 4.350 0.000 0.000 0.266 28 E C 0.355 176.993 176.600 0.063 0.000 1.009 28 E CA -0.403 56.020 56.400 0.039 0.000 0.902 28 E CB 0.650 30.382 29.700 0.053 0.000 0.972 28 E HN 0.142 nan 8.360 nan 0.000 0.439 29 V N 6.086 126.039 119.914 0.065 0.000 2.461 29 V HA 0.239 4.359 4.120 0.000 0.000 0.275 29 V C 0.328 176.491 176.094 0.115 0.000 1.047 29 V CA -0.256 62.063 62.300 0.030 0.000 0.955 29 V CB 0.790 32.588 31.823 -0.042 0.000 0.988 29 V HN 0.555 nan 8.190 nan 0.000 0.471 30 V N 2.199 122.173 119.914 0.101 0.000 3.141 30 V HA 1.024 5.144 4.120 0.000 0.000 0.312 30 V C -0.196 176.022 176.094 0.206 0.000 1.157 30 V CA -1.062 61.356 62.300 0.197 0.000 1.041 30 V CB 2.136 34.071 31.823 0.187 0.000 1.071 30 V HN 0.977 nan 8.190 nan 0.000 0.441 31 A N 2.380 125.390 122.820 0.316 0.000 2.267 31 A HA 0.795 5.115 4.320 0.000 0.000 0.315 31 A C -0.578 177.181 177.584 0.291 0.000 1.297 31 A CA -0.539 51.707 52.037 0.349 0.000 0.865 31 A CB 0.143 19.386 19.000 0.406 0.000 1.165 31 A HN 0.911 nan 8.150 nan 0.000 0.513 32 L N 2.699 124.046 121.223 0.207 0.000 2.281 32 L HA 0.340 4.680 4.340 0.000 0.000 0.285 32 L C 0.618 177.667 176.870 0.299 0.000 1.074 32 L CA -0.199 54.752 54.840 0.185 0.000 0.817 32 L CB 1.126 43.261 42.059 0.127 0.000 1.168 32 L HN 0.645 nan 8.230 nan 0.000 0.434 33 K N 4.682 125.273 120.400 0.319 0.000 2.263 33 K HA 0.242 4.562 4.320 0.000 0.000 0.272 33 K C -0.624 176.109 176.600 0.222 0.000 1.033 33 K CA -0.636 55.830 56.287 0.298 0.000 0.884 33 K CB 0.984 33.703 32.500 0.364 0.000 1.107 33 K HN 0.396 nan 8.250 nan 0.000 0.460 34 K N 6.101 126.612 120.400 0.185 0.000 2.263 34 K HA 0.291 4.611 4.320 0.000 0.000 0.272 34 K C -0.818 175.762 176.600 -0.033 0.000 1.033 34 K CA -0.449 55.838 56.287 -0.001 0.000 0.884 34 K CB 0.621 33.208 32.500 0.145 0.000 1.107 34 K HN 0.519 nan 8.250 nan 0.000 0.460 35 I N 4.713 125.207 120.570 -0.126 0.000 2.354 35 I HA 0.225 4.395 4.170 0.000 0.000 0.292 35 I C 1.059 177.121 176.117 -0.091 0.000 0.989 35 I CA -0.852 60.417 61.300 -0.052 0.000 1.188 35 I CB 1.623 39.614 38.000 -0.014 0.000 1.342 35 I HN 0.639 nan 8.210 nan 0.000 0.457 36 R N 5.262 125.733 120.500 -0.049 0.000 2.096 36 R HA 0.144 4.484 4.340 0.000 0.000 0.235 36 R C 0.139 176.423 176.300 -0.026 0.000 1.127 36 R CA 0.939 57.014 56.100 -0.042 0.000 0.968 36 R CB -0.280 30.002 30.300 -0.030 0.000 0.861 36 R HN 0.646 nan 8.270 nan 0.000 0.440 37 L N 1.474 122.690 121.223 -0.011 0.000 2.728 37 L HA -0.222 4.119 4.340 0.000 0.000 0.527 37 L C -1.086 175.791 176.870 0.012 0.000 1.002 37 L CA 0.615 55.461 54.840 0.009 0.000 1.273 37 L CB -0.519 41.553 42.059 0.022 0.000 1.435 37 L HN 0.364 nan 8.230 nan 0.000 0.711 38 D N 2.972 123.383 120.400 0.017 0.000 2.443 38 D HA 0.325 4.965 4.640 0.000 0.000 0.221 38 D C 1.037 177.349 176.300 0.021 0.000 1.097 38 D CA -0.118 53.892 54.000 0.016 0.000 0.865 38 D CB 1.068 41.876 40.800 0.013 0.000 1.034 38 D HN 0.429 nan 8.370 nan 0.000 0.511 39 T N 2.172 116.738 114.554 0.019 0.000 3.148 39 T HA -0.028 4.322 4.350 0.000 0.000 0.253 39 T C 1.207 175.916 174.700 0.015 0.000 1.134 39 T CA 0.369 62.481 62.100 0.019 0.000 1.051 39 T CB 0.273 69.150 68.868 0.015 0.000 0.959 39 T HN 0.417 nan 8.240 nan 0.000 0.525 40 E N 1.780 121.988 120.200 0.013 0.000 2.228 40 E HA -0.000 4.350 4.350 0.000 0.000 0.197 40 E C 1.926 178.533 176.600 0.012 0.000 0.909 40 E CA 1.000 57.407 56.400 0.011 0.000 0.911 40 E CB 0.049 29.755 29.700 0.009 0.000 0.887 40 E HN 0.402 nan 8.360 nan 0.000 0.481 41 T N -2.744 111.818 114.554 0.013 0.000 3.016 41 T HA 0.339 4.689 4.350 0.000 0.000 0.271 41 T C 1.266 175.975 174.700 0.015 0.000 0.968 41 T CA -0.139 61.968 62.100 0.012 0.000 0.891 41 T CB 0.419 69.293 68.868 0.010 0.000 1.149 41 T HN 0.084 nan 8.240 nan 0.000 0.524 42 E N 0.825 121.036 120.200 0.018 0.000 2.406 42 E HA 0.416 4.766 4.350 0.000 0.000 0.204 42 E C 1.279 177.894 176.600 0.026 0.000 0.820 42 E CA 0.683 57.095 56.400 0.020 0.000 1.136 42 E CB 0.865 30.577 29.700 0.019 0.000 1.129 42 E HN 0.526 nan 8.360 nan 0.000 0.530 43 G N 1.148 109.967 108.800 0.031 0.000 2.562 43 G HA2 -0.292 3.668 3.960 0.000 0.000 0.250 43 G HA3 -0.292 3.668 3.960 0.000 0.000 0.250 43 G C -0.210 174.717 174.900 0.045 0.000 1.269 43 G CA -0.120 45.007 45.100 0.044 0.000 0.919 43 G HN 0.181 nan 8.290 nan 0.000 0.574 44 V N 3.331 123.275 119.914 0.049 0.000 2.508 44 V HA 0.385 4.505 4.120 0.000 0.000 0.281 44 V C -1.321 174.781 176.094 0.014 0.000 1.041 44 V CA -0.383 61.929 62.300 0.021 0.000 1.016 44 V CB 1.002 32.817 31.823 -0.013 0.000 0.984 44 V HN 0.632 nan 8.190 nan 0.000 0.478 45 P HA 0.073 nan 4.420 nan 0.000 0.268 45 P C 0.917 178.230 177.300 0.022 0.000 1.205 45 P CA 0.008 63.122 63.100 0.023 0.000 0.771 45 P CB 0.581 32.301 31.700 0.032 0.000 0.858 46 S N 0.761 116.479 115.700 0.029 0.000 2.442 46 S HA -0.174 4.296 4.470 0.000 0.000 0.236 46 S C 1.662 176.284 174.600 0.037 0.000 1.007 46 S CA 1.734 59.953 58.200 0.031 0.000 0.965 46 S CB -1.559 61.662 63.200 0.034 0.000 0.773 46 S HN 0.616 nan 8.310 nan 0.000 0.504 47 T N -0.571 114.007 114.554 0.040 0.000 2.942 47 T HA 0.290 4.640 4.350 0.000 0.000 0.265 47 T C 1.970 176.688 174.700 0.031 0.000 1.062 47 T CA 0.801 62.924 62.100 0.039 0.000 1.139 47 T CB -0.694 68.196 68.868 0.036 0.000 0.883 47 T HN 0.516 nan 8.240 nan 0.000 0.468 48 A N 1.567 124.402 122.820 0.024 0.000 1.897 48 A HA 0.202 4.522 4.320 0.000 0.000 0.215 48 A C 2.356 179.940 177.584 0.000 0.000 1.181 48 A CA 1.103 53.148 52.037 0.013 0.000 0.620 48 A CB -0.793 18.205 19.000 -0.005 0.000 0.821 48 A HN 0.573 nan 8.150 nan 0.000 0.443 49 I N -0.855 119.714 120.570 -0.002 0.000 2.163 49 I HA -0.295 3.875 4.170 0.000 0.000 0.243 49 I C 2.829 178.953 176.117 0.012 0.000 1.085 49 I CA 1.512 62.810 61.300 -0.003 0.000 1.347 49 I CB -0.342 37.661 38.000 0.005 0.000 1.044 49 I HN 0.290 nan 8.210 nan 0.000 0.408 50 R N 0.343 120.860 120.500 0.028 0.000 2.066 50 R HA -0.193 4.147 4.340 0.000 0.000 0.232 50 R C 2.296 178.624 176.300 0.047 0.000 1.131 50 R CA 1.596 57.721 56.100 0.042 0.000 0.955 50 R CB -0.306 30.028 30.300 0.056 0.000 0.851 50 R HN 0.406 nan 8.270 nan 0.000 0.432 51 E N 0.932 121.164 120.200 0.053 0.000 2.038 51 E HA -0.209 4.141 4.350 0.000 0.000 0.195 51 E C 1.917 178.540 176.600 0.039 0.000 1.000 51 E CA 1.364 57.811 56.400 0.077 0.000 0.803 51 E CB -0.045 29.715 29.700 0.100 0.000 0.750 51 E HN 0.258 nan 8.360 nan 0.000 0.448 52 I N 1.011 121.588 120.570 0.013 0.000 2.142 52 I HA -0.273 3.898 4.170 0.000 0.000 0.240 52 I C 2.756 178.856 176.117 -0.029 0.000 1.078 52 I CA 1.430 62.716 61.300 -0.023 0.000 1.343 52 I CB -0.418 37.553 38.000 -0.047 0.000 1.046 52 I HN 0.215 nan 8.210 nan 0.000 0.405 53 S N 1.062 116.753 115.700 -0.016 0.000 2.402 53 S HA -0.080 4.390 4.470 0.000 0.000 0.229 53 S C 1.944 176.535 174.600 -0.014 0.000 1.021 53 S CA 0.872 59.065 58.200 -0.012 0.000 0.974 53 S CB -0.697 62.503 63.200 -0.001 0.000 0.800 53 S HN 0.393 nan 8.310 nan 0.000 0.484 54 L N 0.297 121.512 121.223 -0.014 0.000 2.102 54 L HA 0.174 4.514 4.340 0.000 0.000 0.202 54 L C 2.696 179.504 176.870 -0.103 0.000 1.076 54 L CA 0.749 55.573 54.840 -0.026 0.000 0.761 54 L CB -0.530 41.541 42.059 0.021 0.000 0.921 54 L HN 0.278 nan 8.230 nan 0.000 0.444 55 L N 0.805 121.936 121.223 -0.154 0.000 2.083 55 L HA -0.223 4.117 4.340 0.000 0.000 0.209 55 L C 2.664 179.452 176.870 -0.136 0.000 1.083 55 L CA 1.510 56.204 54.840 -0.242 0.000 0.752 55 L CB -0.320 41.633 42.059 -0.176 0.000 0.899 55 L HN 0.398 nan 8.230 nan 0.000 0.433 56 K N -0.596 119.756 120.400 -0.080 0.000 2.504 56 K HA -0.137 4.183 4.320 0.000 0.000 0.195 56 K C 1.330 177.914 176.600 -0.027 0.000 1.036 56 K CA 0.978 57.234 56.287 -0.051 0.000 0.984 56 K CB -0.016 32.459 32.500 -0.042 0.000 0.788 56 K HN 0.389 nan 8.250 nan 0.000 0.488 57 E N 0.821 121.005 120.200 -0.026 0.000 2.318 57 E HA 0.076 4.426 4.350 0.000 0.000 0.193 57 E C 0.056 176.672 176.600 0.027 0.000 0.998 57 E CA 0.182 56.588 56.400 0.010 0.000 0.859 57 E CB 0.225 29.935 29.700 0.018 0.000 0.812 57 E HN 0.304 nan 8.360 nan 0.000 0.492 58 L N 2.773 123.991 121.223 -0.009 0.000 2.475 58 L HA 0.242 4.582 4.340 0.000 0.000 0.253 58 L C -0.564 176.325 176.870 0.032 0.000 1.137 58 L CA -0.561 54.325 54.840 0.077 0.000 1.058 58 L CB 0.035 42.065 42.059 -0.050 0.000 1.382 58 L HN -0.135 nan 8.230 nan 0.000 0.416 59 N N 2.268 120.994 118.700 0.042 0.000 2.406 59 N HA 0.277 5.017 4.740 0.000 0.000 0.251 59 N C -0.747 174.559 175.510 -0.340 0.000 1.069 59 N CA 0.006 52.998 53.050 -0.097 0.000 0.947 59 N CB 0.580 39.031 38.487 -0.059 0.000 1.111 59 N HN 0.388 nan 8.380 nan 0.000 0.497 60 H N 2.335 121.141 119.070 -0.440 0.000 3.038 60 H HA 0.221 4.777 4.556 0.000 0.000 0.362 60 H C -2.224 172.927 175.328 -0.295 0.000 1.167 60 H CA -1.225 54.480 56.048 -0.571 0.000 1.197 60 H CB 2.720 31.982 29.762 -0.834 0.000 1.840 60 H HN 0.244 nan 8.280 nan 0.000 0.540 61 P HA 0.009 nan 4.420 nan 0.000 0.234 61 P C -0.071 177.233 177.300 0.007 0.000 1.167 61 P CA 0.806 63.818 63.100 -0.146 0.000 0.763 61 P CB 0.296 31.873 31.700 -0.205 0.000 0.835 62 N N -0.604 118.219 118.700 0.205 0.000 2.234 62 N HA 0.250 4.990 4.740 0.000 0.000 0.227 62 N C -0.114 175.416 175.510 0.033 0.000 1.151 62 N CA -0.174 52.933 53.050 0.096 0.000 0.865 62 N CB 0.406 38.931 38.487 0.062 0.000 1.066 62 N HN 0.116 nan 8.380 nan 0.000 0.515 63 I N 0.886 121.486 120.570 0.049 0.000 2.447 63 I HA 0.183 4.353 4.170 0.000 0.000 0.287 63 I C -0.056 176.089 176.117 0.048 0.000 1.023 63 I CA -1.032 60.308 61.300 0.066 0.000 1.083 63 I CB 2.194 40.216 38.000 0.036 0.000 1.245 63 I HN -0.198 nan 8.210 nan 0.000 0.434 64 V N 7.123 127.085 119.914 0.080 0.000 2.681 64 V HA -0.104 4.016 4.120 0.000 0.000 0.306 64 V C 0.484 176.640 176.094 0.104 0.000 1.077 64 V CA 0.714 63.061 62.300 0.078 0.000 1.224 64 V CB 0.551 32.412 31.823 0.062 0.000 0.879 64 V HN 0.720 nan 8.190 nan 0.000 0.494 65 K N 5.289 125.753 120.400 0.107 0.000 2.234 65 K HA 0.366 4.686 4.320 0.000 0.000 0.282 65 K C -0.612 176.071 176.600 0.139 0.000 1.039 65 K CA -0.792 55.543 56.287 0.080 0.000 0.928 65 K CB 1.066 33.589 32.500 0.039 0.000 1.039 65 K HN 0.649 nan 8.250 nan 0.000 0.470 66 L N 6.606 127.856 121.223 0.045 0.000 2.295 66 L HA 0.152 4.492 4.340 0.000 0.000 0.288 66 L C 0.343 177.145 176.870 -0.114 0.000 1.079 66 L CA 0.364 55.129 54.840 -0.124 0.000 0.830 66 L CB 0.462 42.418 42.059 -0.172 0.000 1.200 66 L HN 0.826 nan 8.230 nan 0.000 0.438 67 L N 2.837 123.990 121.223 -0.117 0.000 2.162 67 L HA 0.233 4.573 4.340 0.000 0.000 0.205 67 L C 0.169 177.009 176.870 -0.051 0.000 1.086 67 L CA 0.574 55.387 54.840 -0.045 0.000 0.778 67 L CB -0.051 42.016 42.059 0.013 0.000 0.928 67 L HN 0.637 nan 8.230 nan 0.000 0.446 68 D N -2.001 118.337 120.400 -0.103 0.000 2.663 68 D HA 0.337 4.977 4.640 0.000 0.000 0.233 68 D C -1.492 174.746 176.300 -0.103 0.000 1.240 68 D CA -0.199 53.765 54.000 -0.060 0.000 0.774 68 D CB 2.765 43.578 40.800 0.022 0.000 1.443 68 D HN -0.369 nan 8.370 nan 0.000 0.441 69 V N 2.990 122.876 119.914 -0.048 0.000 2.409 69 V HA 0.475 4.595 4.120 0.000 0.000 0.290 69 V C -0.148 175.976 176.094 0.050 0.000 1.017 69 V CA -0.591 61.690 62.300 -0.031 0.000 0.841 69 V CB 1.239 33.031 31.823 -0.051 0.000 1.003 69 V HN 0.385 nan 8.190 nan 0.000 0.426 70 I N 4.195 124.829 120.570 0.108 0.000 2.312 70 I HA 0.361 4.531 4.170 0.000 0.000 0.290 70 I C 0.264 176.540 176.117 0.265 0.000 1.008 70 I CA 0.057 61.463 61.300 0.176 0.000 1.226 70 I CB 0.718 38.816 38.000 0.163 0.000 1.371 70 I HN 0.623 nan 8.210 nan 0.000 0.468 71 H N 5.930 125.057 119.070 0.095 0.000 2.539 71 H HA 0.277 4.833 4.556 0.000 0.000 0.247 71 H C 0.160 175.531 175.328 0.073 0.000 1.363 71 H CA -0.622 55.469 56.048 0.072 0.000 1.371 71 H CB 0.537 30.323 29.762 0.040 0.000 1.438 71 H HN 0.760 nan 8.280 nan 0.000 0.523 72 T N -0.560 114.097 114.554 0.172 0.000 2.689 72 T HA -0.041 4.309 4.350 0.000 0.000 0.308 72 T C 1.267 175.944 174.700 -0.038 0.000 1.021 72 T CA -0.441 61.699 62.100 0.065 0.000 0.973 72 T CB 1.274 70.220 68.868 0.130 0.000 1.113 72 T HN 0.673 nan 8.240 nan 0.000 0.522 73 E N -0.187 119.994 120.200 -0.032 0.000 2.208 73 E HA -0.090 4.260 4.350 0.000 0.000 0.193 73 E C 1.487 178.082 176.600 -0.008 0.000 0.988 73 E CA 0.691 57.060 56.400 -0.052 0.000 0.828 73 E CB 0.054 29.734 29.700 -0.033 0.000 0.763 73 E HN 0.553 nan 8.360 nan 0.000 0.478 74 N N -0.812 117.903 118.700 0.024 0.000 2.348 74 N HA 0.072 4.812 4.740 0.000 0.000 0.183 74 N C -0.311 175.214 175.510 0.025 0.000 1.094 74 N CA 0.718 53.785 53.050 0.029 0.000 0.885 74 N CB 1.174 39.679 38.487 0.030 0.000 1.065 74 N HN -0.002 nan 8.380 nan 0.000 0.472 75 K N 0.314 120.734 120.400 0.034 0.000 2.477 75 K HA 0.680 5.000 4.320 0.000 0.000 0.255 75 K C -1.679 174.895 176.600 -0.042 0.000 0.952 75 K CA -0.723 55.521 56.287 -0.071 0.000 0.826 75 K CB 1.514 33.903 32.500 -0.185 0.000 1.331 75 K HN 0.040 nan 8.250 nan 0.000 0.437 76 L N 1.802 122.918 121.223 -0.179 0.000 2.343 76 L HA 0.672 5.012 4.340 0.000 0.000 0.278 76 L C -1.650 175.065 176.870 -0.259 0.000 0.996 76 L CA -0.695 54.083 54.840 -0.102 0.000 0.831 76 L CB 1.011 43.015 42.059 -0.092 0.000 1.232 76 L HN 0.707 nan 8.230 nan 0.000 0.413 77 Y N 5.228 125.539 120.300 0.017 0.000 2.360 77 Y HA 0.623 5.173 4.550 0.000 0.000 0.337 77 Y C -0.594 175.258 175.900 -0.080 0.000 1.039 77 Y CA -0.624 57.465 58.100 -0.019 0.000 1.109 77 Y CB 1.657 40.088 38.460 -0.048 0.000 1.201 77 Y HN 0.381 nan 8.280 nan 0.000 0.458 78 L N 4.065 125.317 121.223 0.049 0.000 2.298 78 L HA 0.482 4.822 4.340 0.000 0.000 0.284 78 L C -0.810 175.885 176.870 -0.291 0.000 1.013 78 L CA -0.514 54.216 54.840 -0.182 0.000 0.824 78 L CB 1.521 43.483 42.059 -0.162 0.000 1.221 78 L HN 0.373 nan 8.230 nan 0.000 0.418 79 V N 4.566 124.245 119.914 -0.391 0.000 2.364 79 V HA 0.447 4.567 4.120 0.000 0.000 0.272 79 V C -0.212 175.633 176.094 -0.415 0.000 1.036 79 V CA -0.387 61.739 62.300 -0.291 0.000 0.880 79 V CB 0.568 32.280 31.823 -0.185 0.000 0.991 79 V HN 0.375 nan 8.190 nan 0.000 0.460 80 F N 2.082 122.055 119.950 0.038 0.000 2.556 80 F HA 0.503 5.030 4.527 0.000 0.000 0.327 80 F C 0.724 176.577 175.800 0.089 0.000 1.059 80 F CA -1.168 56.863 58.000 0.053 0.000 0.953 80 F CB 1.251 40.281 39.000 0.050 0.000 1.227 80 F HN 0.612 nan 8.300 nan 0.000 0.478 81 E N 0.803 121.169 120.200 0.276 0.000 2.413 81 E HA 0.092 4.442 4.350 0.000 0.000 0.263 81 E C -1.179 175.573 176.600 0.253 0.000 1.015 81 E CA -0.322 56.208 56.400 0.217 0.000 0.916 81 E CB 0.611 30.394 29.700 0.139 0.000 0.947 81 E HN 0.448 nan 8.360 nan 0.000 0.440 82 F N 3.195 123.205 119.950 0.100 0.000 2.420 82 F HA 0.349 4.876 4.527 0.000 0.000 0.352 82 F C -1.041 174.795 175.800 0.060 0.000 1.108 82 F CA -0.632 57.416 58.000 0.080 0.000 1.162 82 F CB 0.490 39.539 39.000 0.082 0.000 1.118 82 F HN 0.414 nan 8.300 nan 0.000 0.510 83 L N 4.890 125.728 121.223 -0.642 0.000 2.304 83 L HA 0.313 4.653 4.340 0.000 0.000 0.268 83 L C 0.863 177.231 176.870 -0.836 0.000 1.010 83 L CA -0.475 54.057 54.840 -0.514 0.000 0.813 83 L CB 1.390 43.279 42.059 -0.284 0.000 1.315 83 L HN 0.713 nan 8.230 nan 0.000 0.445 84 H N -0.593 118.207 119.070 -0.450 0.000 2.448 84 H HA 0.233 4.789 4.556 0.000 0.000 0.292 84 H C 0.126 175.321 175.328 -0.220 0.000 1.035 84 H CA 1.117 56.995 56.048 -0.283 0.000 1.349 84 H CB 0.580 30.274 29.762 -0.114 0.000 1.425 84 H HN 0.547 nan 8.280 nan 0.000 0.539 85 Q N -0.306 119.386 119.800 -0.181 0.000 2.756 85 Q HA 0.160 4.500 4.340 0.000 0.000 0.295 85 Q C -1.754 174.171 176.000 -0.125 0.000 0.903 85 Q CA -0.634 55.087 55.803 -0.136 0.000 0.768 85 Q CB 1.719 30.461 28.738 0.007 0.000 1.472 85 Q HN 0.465 nan 8.270 nan 0.000 0.416 86 D N 0.070 120.420 120.400 -0.083 0.000 2.277 86 D HA 0.250 4.890 4.640 0.000 0.000 0.250 86 D C 0.672 176.963 176.300 -0.016 0.000 1.032 86 D CA -0.687 53.265 54.000 -0.079 0.000 0.947 86 D CB 0.986 41.741 40.800 -0.075 0.000 1.159 86 D HN 0.399 nan 8.370 nan 0.000 0.460 87 L N 0.640 121.840 121.223 -0.038 0.000 2.191 87 L HA -0.073 4.267 4.340 0.000 0.000 0.212 87 L C 1.947 178.888 176.870 0.118 0.000 1.103 87 L CA 1.763 56.633 54.840 0.050 0.000 0.769 87 L CB -0.794 41.248 42.059 -0.028 0.000 0.908 87 L HN 0.569 nan 8.230 nan 0.000 0.438 88 K N 0.113 120.547 120.400 0.056 0.000 2.002 88 K HA -0.195 4.125 4.320 0.000 0.000 0.209 88 K C 2.206 178.857 176.600 0.084 0.000 1.048 88 K CA 1.710 58.036 56.287 0.065 0.000 0.930 88 K CB -0.333 32.190 32.500 0.038 0.000 0.714 88 K HN 0.183 nan 8.250 nan 0.000 0.438 89 K N -0.896 119.555 120.400 0.086 0.000 2.209 89 K HA -0.126 4.194 4.320 0.000 0.000 0.204 89 K C 1.956 178.654 176.600 0.162 0.000 1.048 89 K CA 1.194 57.539 56.287 0.097 0.000 0.940 89 K CB -0.189 32.355 32.500 0.074 0.000 0.729 89 K HN 0.190 nan 8.250 nan 0.000 0.451 90 F N 1.047 121.018 119.950 0.034 0.000 2.234 90 F HA -0.018 4.509 4.527 0.000 0.000 0.296 90 F C 1.909 177.747 175.800 0.063 0.000 1.089 90 F CA 1.003 59.039 58.000 0.060 0.000 1.343 90 F CB -0.057 38.990 39.000 0.078 0.000 1.040 90 F HN -0.087 nan 8.300 nan 0.000 0.498 91 M N -0.184 119.407 119.600 -0.016 0.000 2.175 91 M HA -0.173 4.307 4.480 0.000 0.000 0.264 91 M C 1.518 177.762 176.300 -0.094 0.000 1.063 91 M CA 1.614 56.854 55.300 -0.099 0.000 1.119 91 M CB -0.506 32.101 32.600 0.012 0.000 1.377 91 M HN -0.063 nan 8.290 nan 0.000 0.415 92 D N 0.642 121.025 120.400 -0.029 0.000 2.219 92 D HA -0.047 4.593 4.640 0.000 0.000 0.205 92 D C 1.954 178.232 176.300 -0.036 0.000 0.970 92 D CA 1.340 55.331 54.000 -0.016 0.000 0.851 92 D CB -0.116 40.695 40.800 0.019 0.000 0.943 92 D HN 0.336 nan 8.370 nan 0.000 0.488 93 A N 0.046 122.835 122.820 -0.052 0.000 1.970 93 A HA -0.014 4.306 4.320 0.000 0.000 0.216 93 A C 1.966 179.477 177.584 -0.122 0.000 1.170 93 A CA 0.824 52.830 52.037 -0.051 0.000 0.645 93 A CB 0.034 19.042 19.000 0.013 0.000 0.816 93 A HN 0.099 nan 8.150 nan 0.000 0.447 94 S N -0.017 115.542 115.700 -0.236 0.000 2.622 94 S HA 0.411 4.881 4.470 0.000 0.000 0.236 94 S C 1.561 176.071 174.600 -0.150 0.000 0.956 94 S CA 0.290 58.343 58.200 -0.246 0.000 0.971 94 S CB 0.252 63.186 63.200 -0.443 0.000 0.782 94 S HN 0.686 nan 8.310 nan 0.000 0.468 95 A N 1.268 124.026 122.820 -0.103 0.000 1.972 95 A HA 0.135 4.455 4.320 0.000 0.000 0.219 95 A C 2.229 179.777 177.584 -0.061 0.000 1.169 95 A CA 1.780 53.774 52.037 -0.071 0.000 0.635 95 A CB -0.770 18.202 19.000 -0.047 0.000 0.810 95 A HN 0.590 nan 8.150 nan 0.000 0.446 96 L N -2.286 118.903 121.223 -0.056 0.000 2.189 96 L HA 0.095 4.435 4.340 0.000 0.000 0.199 96 L C 2.697 179.538 176.870 -0.048 0.000 1.074 96 L CA 2.289 57.102 54.840 -0.045 0.000 0.783 96 L CB -1.930 40.109 42.059 -0.033 0.000 0.955 96 L HN 0.393 nan 8.230 nan 0.000 0.460 97 T N -0.503 114.019 114.554 -0.053 0.000 2.737 97 T HA 0.391 4.741 4.350 0.000 0.000 0.265 97 T C 1.173 175.839 174.700 -0.056 0.000 1.038 97 T CA 1.313 63.384 62.100 -0.048 0.000 1.144 97 T CB -0.630 68.211 68.868 -0.045 0.000 0.866 97 T HN 1.970 nan 8.240 nan 0.000 0.434 98 G N 0.754 109.505 108.800 -0.081 0.000 2.675 98 G HA2 -0.102 3.858 3.960 0.000 0.000 0.686 98 G HA3 -0.102 3.858 3.960 0.000 0.000 0.686 98 G C -0.694 174.156 174.900 -0.083 0.000 1.215 98 G CA -0.987 44.065 45.100 -0.081 0.000 0.777 98 G HN 0.465 nan 8.290 nan 0.000 0.638 99 I N 3.290 123.816 120.570 -0.073 0.000 2.452 99 I HA 0.234 4.404 4.170 0.000 0.000 0.287 99 I C -1.215 174.908 176.117 0.011 0.000 1.079 99 I CA -1.596 59.689 61.300 -0.025 0.000 1.387 99 I CB 0.997 39.023 38.000 0.043 0.000 1.404 99 I HN 0.330 nan 8.210 nan 0.000 0.522 100 P HA 0.037 nan 4.420 nan 0.000 0.266 100 P C 0.738 178.051 177.300 0.022 0.000 1.195 100 P CA -0.081 63.024 63.100 0.009 0.000 0.768 100 P CB 0.836 32.536 31.700 0.001 0.000 0.838 101 L N 3.951 125.193 121.223 0.032 0.000 2.042 101 L HA -0.117 4.223 4.340 0.000 0.000 0.210 101 L C -0.318 176.576 176.870 0.040 0.000 1.076 101 L CA 1.633 56.514 54.840 0.068 0.000 0.749 101 L CB -2.384 39.720 42.059 0.074 0.000 0.893 101 L HN 0.370 nan 8.230 nan 0.000 0.432 102 P HA -0.214 nan 4.420 nan 0.000 0.216 102 P C 1.838 179.096 177.300 -0.069 0.000 1.150 102 P CA 1.385 64.452 63.100 -0.055 0.000 0.843 102 P CB 0.068 31.732 31.700 -0.059 0.000 0.787 103 L N -0.665 120.509 121.223 -0.082 0.000 2.095 103 L HA 0.015 4.355 4.340 0.000 0.000 0.204 103 L C 2.518 179.266 176.870 -0.204 0.000 1.080 103 L CA 1.265 55.978 54.840 -0.213 0.000 0.759 103 L CB -1.248 40.678 42.059 -0.222 0.000 0.914 103 L HN -0.211 nan 8.230 nan 0.000 0.439 104 I N -0.273 120.304 120.570 0.012 0.000 2.163 104 I HA -0.368 3.802 4.170 0.000 0.000 0.243 104 I C 2.572 178.835 176.117 0.244 0.000 1.085 104 I CA 1.677 63.092 61.300 0.192 0.000 1.347 104 I CB -0.360 37.809 38.000 0.282 0.000 1.044 104 I HN 0.308 nan 8.210 nan 0.000 0.408 105 K N 0.271 120.788 120.400 0.195 0.000 2.057 105 K HA -0.221 4.099 4.320 0.000 0.000 0.207 105 K C 2.378 179.135 176.600 0.262 0.000 1.049 105 K CA 1.828 58.236 56.287 0.201 0.000 0.931 105 K CB -0.113 32.310 32.500 -0.129 0.000 0.714 105 K HN 0.144 nan 8.250 nan 0.000 0.440 106 S N -0.448 115.314 115.700 0.104 0.000 2.348 106 S HA -0.160 4.310 4.470 0.000 0.000 0.221 106 S C 1.908 176.668 174.600 0.267 0.000 1.033 106 S CA 1.120 59.391 58.200 0.118 0.000 1.010 106 S CB -0.379 62.802 63.200 -0.033 0.000 0.891 106 S HN 0.355 nan 8.310 nan 0.000 0.442 107 Y N 1.155 121.536 120.300 0.134 0.000 2.128 107 Y HA -0.054 4.496 4.550 0.000 0.000 0.284 107 Y C 2.316 178.267 175.900 0.086 0.000 1.154 107 Y CA 0.711 58.869 58.100 0.096 0.000 1.149 107 Y CB -1.260 37.261 38.460 0.102 0.000 0.976 107 Y HN 0.288 nan 8.280 nan 0.000 0.505 108 L N -0.897 120.508 121.223 0.305 0.000 2.056 108 L HA -0.188 4.152 4.340 0.000 0.000 0.207 108 L C 2.324 179.263 176.870 0.115 0.000 1.078 108 L CA 1.384 56.334 54.840 0.184 0.000 0.749 108 L CB -1.066 41.051 42.059 0.096 0.000 0.901 108 L HN 0.168 nan 8.230 nan 0.000 0.433 109 F N -0.074 119.831 119.950 -0.074 0.000 2.091 109 F HA -0.341 4.186 4.527 0.000 0.000 0.299 109 F C 2.455 178.098 175.800 -0.261 0.000 1.103 109 F CA 2.031 59.715 58.000 -0.527 0.000 1.228 109 F CB -0.016 38.700 39.000 -0.472 0.000 0.984 109 F HN 0.220 nan 8.300 nan 0.000 0.477 110 Q N 0.168 119.935 119.800 -0.054 0.000 2.083 110 Q HA -0.157 4.183 4.340 0.000 0.000 0.198 110 Q C 2.297 178.208 176.000 -0.148 0.000 0.969 110 Q CA 1.705 57.444 55.803 -0.107 0.000 0.838 110 Q CB -0.271 28.495 28.738 0.046 0.000 0.900 110 Q HN 0.478 nan 8.270 nan 0.000 0.436 111 L N 0.430 121.594 121.223 -0.100 0.000 2.042 111 L HA -0.228 4.112 4.340 0.000 0.000 0.210 111 L C 2.284 179.051 176.870 -0.171 0.000 1.076 111 L CA 1.040 55.805 54.840 -0.126 0.000 0.749 111 L CB -0.446 41.560 42.059 -0.089 0.000 0.893 111 L HN 0.242 nan 8.230 nan 0.000 0.432 112 L N -0.959 120.147 121.223 -0.195 0.000 2.141 112 L HA -0.212 4.128 4.340 0.000 0.000 0.209 112 L C 2.728 179.439 176.870 -0.266 0.000 1.094 112 L CA 1.133 55.846 54.840 -0.212 0.000 0.763 112 L CB -0.425 41.509 42.059 -0.208 0.000 0.908 112 L HN 0.342 nan 8.230 nan 0.000 0.437 113 Q N -0.428 119.160 119.800 -0.354 0.000 2.046 113 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 113 Q C 2.340 178.088 176.000 -0.419 0.000 0.975 113 Q CA 1.471 57.079 55.803 -0.326 0.000 0.836 113 Q CB -0.409 28.152 28.738 -0.294 0.000 0.896 113 Q HN 0.602 nan 8.270 nan 0.000 0.428 114 G N 0.999 109.553 108.800 -0.410 0.000 2.422 114 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 114 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 114 G C 1.365 176.125 174.900 -0.233 0.000 1.146 114 G CA 0.526 45.369 45.100 -0.429 0.000 0.769 114 G HN 0.198 nan 8.290 nan 0.000 0.547 115 L N 1.118 122.207 121.223 -0.223 0.000 2.109 115 L HA 0.300 4.640 4.340 0.000 0.000 0.207 115 L C 3.057 179.727 176.870 -0.334 0.000 1.086 115 L CA 1.782 56.452 54.840 -0.284 0.000 0.760 115 L CB -0.642 41.237 42.059 -0.300 0.000 0.910 115 L HN 0.221 nan 8.230 nan 0.000 0.437 116 A N -1.113 121.594 122.820 -0.187 0.000 1.933 116 A HA -0.267 4.053 4.320 0.000 0.000 0.218 116 A C 2.252 179.866 177.584 0.050 0.000 1.175 116 A CA 1.854 53.861 52.037 -0.051 0.000 0.628 116 A CB -1.084 17.904 19.000 -0.020 0.000 0.814 116 A HN 0.480 nan 8.150 nan 0.000 0.444 117 F N 0.247 120.109 119.950 -0.146 0.000 2.102 117 F HA -0.214 4.313 4.527 0.000 0.000 0.298 117 F C 2.579 178.407 175.800 0.047 0.000 1.105 117 F CA 1.472 59.433 58.000 -0.065 0.000 1.239 117 F CB -0.640 38.182 39.000 -0.297 0.000 0.991 117 F HN 0.317 nan 8.300 nan 0.000 0.474 118 C N -0.028 119.341 119.300 0.115 0.000 2.388 118 C HA -0.270 4.190 4.460 0.000 0.000 0.277 118 C C 2.721 177.872 174.990 0.269 0.000 1.210 118 C CA 1.823 60.945 59.018 0.173 0.000 1.743 118 C CB -1.728 26.140 27.740 0.214 0.000 2.047 118 C HN 0.539 nan 8.230 nan 0.000 0.458 119 H N 0.452 119.648 119.070 0.209 0.000 2.387 119 H HA -0.120 4.436 4.556 0.000 0.000 0.299 119 H C 2.375 177.816 175.328 0.187 0.000 1.090 119 H CA 1.461 57.688 56.048 0.298 0.000 1.332 119 H CB -0.074 29.830 29.762 0.236 0.000 1.386 119 H HN 0.611 nan 8.280 nan 0.000 0.516 120 S N 0.013 115.831 115.700 0.196 0.000 2.561 120 S HA -0.089 4.381 4.470 0.000 0.000 0.225 120 S C 0.789 175.258 174.600 -0.217 0.000 0.977 120 S CA 0.570 58.773 58.200 0.006 0.000 0.926 120 S CB -0.089 63.102 63.200 -0.014 0.000 0.769 120 S HN 0.463 nan 8.310 nan 0.000 0.533 121 H N 1.688 120.631 119.070 -0.212 0.000 2.469 121 H HA 0.380 4.936 4.556 0.000 0.000 0.286 121 H C 0.366 175.560 175.328 -0.224 0.000 1.106 121 H CA -0.118 55.777 56.048 -0.254 0.000 1.055 121 H CB 0.184 29.737 29.762 -0.348 0.000 1.618 121 H HN 0.421 nan 8.280 nan 0.000 0.559 122 R N -1.489 118.845 120.500 -0.277 0.000 3.502 122 R HA -0.153 4.187 4.340 0.000 0.000 0.266 122 R C -1.574 174.489 176.300 -0.394 0.000 1.077 122 R CA 0.478 56.084 56.100 -0.822 0.000 0.718 122 R CB -3.330 26.482 30.300 -0.813 0.000 1.120 122 R HN 0.128 nan 8.270 nan 0.000 0.457 123 V N 1.078 121.091 119.914 0.165 0.000 2.409 123 V HA 0.436 4.556 4.120 0.000 0.000 0.291 123 V C 0.607 177.059 176.094 0.596 0.000 1.020 123 V CA -0.852 61.663 62.300 0.358 0.000 0.848 123 V CB 1.780 33.770 31.823 0.278 0.000 0.990 123 V HN 0.325 nan 8.190 nan 0.000 0.430 124 L N 4.270 125.807 121.223 0.524 0.000 2.292 124 L HA 0.420 4.760 4.340 0.000 0.000 0.284 124 L C 1.437 178.423 176.870 0.193 0.000 1.065 124 L CA -0.458 54.570 54.840 0.314 0.000 0.806 124 L CB 1.098 43.212 42.059 0.091 0.000 1.175 124 L HN 0.761 nan 8.230 nan 0.000 0.431 125 H N 4.595 123.701 119.070 0.061 0.000 2.294 125 H HA 0.009 4.565 4.556 0.000 0.000 0.306 125 H C 1.015 176.232 175.328 -0.186 0.000 1.065 125 H CA 1.782 57.735 56.048 -0.158 0.000 1.343 125 H CB 0.550 30.132 29.762 -0.300 0.000 1.396 125 H HN 0.643 nan 8.280 nan 0.000 0.506 126 R N -0.950 119.593 120.500 0.072 0.000 3.590 126 R HA -0.173 4.167 4.340 0.000 0.000 0.463 126 R C -0.420 175.883 176.300 0.004 0.000 0.657 126 R CA 1.346 57.404 56.100 -0.070 0.000 1.512 126 R CB -1.571 28.559 30.300 -0.282 0.000 2.154 126 R HN 0.347 nan 8.270 nan 0.000 0.409 127 D N 0.781 121.291 120.400 0.182 0.000 2.938 127 D HA 0.285 4.925 4.640 0.000 0.000 0.369 127 D C -0.783 175.483 176.300 -0.057 0.000 1.301 127 D CA -0.159 53.883 54.000 0.068 0.000 0.805 127 D CB 0.284 41.090 40.800 0.009 0.000 1.161 127 D HN 0.096 nan 8.370 nan 0.000 0.474 128 L N 2.434 123.535 121.223 -0.202 0.000 2.342 128 L HA 0.326 4.666 4.340 0.000 0.000 0.285 128 L C 0.389 177.018 176.870 -0.401 0.000 1.095 128 L CA 0.050 54.650 54.840 -0.401 0.000 0.843 128 L CB 0.123 41.965 42.059 -0.361 0.000 1.201 128 L HN 0.103 nan 8.230 nan 0.000 0.445 129 K N 2.377 122.505 120.400 -0.453 0.000 2.532 129 K HA 0.511 4.831 4.320 0.000 0.000 0.265 129 K C -2.719 173.646 176.600 -0.391 0.000 0.948 129 K CA -1.818 54.075 56.287 -0.656 0.000 0.842 129 K CB 1.843 34.021 32.500 -0.537 0.000 1.392 129 K HN -0.146 nan 8.250 nan 0.000 0.436 130 P HA -0.272 nan 4.420 nan 0.000 0.218 130 P C 0.842 178.075 177.300 -0.112 0.000 1.146 130 P CA 1.468 64.481 63.100 -0.145 0.000 0.813 130 P CB 0.101 31.782 31.700 -0.031 0.000 0.778 131 Q N -2.025 117.710 119.800 -0.108 0.000 2.451 131 Q HA 0.042 4.382 4.340 0.000 0.000 0.206 131 Q C 0.981 176.910 176.000 -0.119 0.000 0.947 131 Q CA 0.654 56.404 55.803 -0.087 0.000 0.937 131 Q CB -0.500 28.203 28.738 -0.058 0.000 1.025 131 Q HN 0.136 nan 8.270 nan 0.000 0.511 132 N N 0.352 118.959 118.700 -0.156 0.000 2.236 132 N HA 0.249 4.989 4.740 0.000 0.000 0.196 132 N C -0.796 174.604 175.510 -0.184 0.000 1.114 132 N CA 0.172 53.123 53.050 -0.165 0.000 0.859 132 N CB 0.674 39.061 38.487 -0.167 0.000 0.982 132 N HN 0.231 nan 8.380 nan 0.000 0.493 133 L N 1.203 122.314 121.223 -0.187 0.000 2.313 133 L HA 0.510 4.850 4.340 0.000 0.000 0.283 133 L C -0.436 176.320 176.870 -0.189 0.000 1.013 133 L CA -0.532 54.191 54.840 -0.195 0.000 0.816 133 L CB 1.879 43.811 42.059 -0.212 0.000 1.236 133 L HN -0.268 nan 8.230 nan 0.000 0.419 134 L N 4.778 125.886 121.223 -0.191 0.000 2.334 134 L HA 0.672 5.012 4.340 0.000 0.000 0.273 134 L C -0.319 176.414 176.870 -0.228 0.000 1.013 134 L CA -0.785 53.937 54.840 -0.196 0.000 0.816 134 L CB 2.212 44.161 42.059 -0.182 0.000 1.278 134 L HN 0.566 nan 8.230 nan 0.000 0.431 135 I N -0.484 119.948 120.570 -0.229 0.000 2.785 135 I HA 0.648 4.818 4.170 0.000 0.000 0.302 135 I C -0.910 175.121 176.117 -0.144 0.000 1.069 135 I CA -0.681 60.475 61.300 -0.239 0.000 1.045 135 I CB 2.132 39.920 38.000 -0.352 0.000 1.236 135 I HN 0.597 nan 8.210 nan 0.000 0.429 136 N N 1.010 119.644 118.700 -0.110 0.000 2.653 136 N HA 0.376 5.116 4.740 0.000 0.000 0.294 136 N C 0.600 176.042 175.510 -0.112 0.000 1.305 136 N CA -0.152 52.855 53.050 -0.072 0.000 0.827 136 N CB 0.647 39.108 38.487 -0.043 0.000 1.415 136 N HN 0.773 nan 8.380 nan 0.000 0.546 137 T N -3.036 111.436 114.554 -0.136 0.000 2.867 137 T HA -0.052 4.298 4.350 0.000 0.000 0.268 137 T C 0.979 175.631 174.700 -0.079 0.000 1.057 137 T CA 1.197 63.203 62.100 -0.156 0.000 1.136 137 T CB -0.408 68.362 68.868 -0.163 0.000 0.874 137 T HN 0.495 nan 8.240 nan 0.000 0.466 138 E N 1.481 121.653 120.200 -0.046 0.000 2.401 138 E HA 0.231 4.581 4.350 0.000 0.000 0.199 138 E C 1.628 178.222 176.600 -0.009 0.000 1.023 138 E CA 0.952 57.338 56.400 -0.023 0.000 0.859 138 E CB -0.694 28.999 29.700 -0.011 0.000 0.780 138 E HN 0.776 nan 8.360 nan 0.000 0.523 139 G N -1.279 107.521 108.800 -0.001 0.000 2.163 139 G HA2 -0.179 3.781 3.960 0.000 0.000 0.213 139 G HA3 -0.179 3.781 3.960 0.000 0.000 0.213 139 G C 0.254 175.238 174.900 0.140 0.000 0.991 139 G CA -0.119 45.011 45.100 0.051 0.000 0.653 139 G HN 0.502 nan 8.290 nan 0.000 0.518 140 A N -0.230 122.632 122.820 0.071 0.000 2.293 140 A HA 0.856 5.176 4.320 0.000 0.000 0.302 140 A C -0.060 177.512 177.584 -0.020 0.000 1.119 140 A CA -0.181 51.889 52.037 0.056 0.000 0.823 140 A CB 1.059 20.064 19.000 0.008 0.000 1.097 140 A HN 1.290 nan 8.150 nan 0.000 0.491 141 I N 0.721 121.253 120.570 -0.063 0.000 2.498 141 I HA 0.512 4.682 4.170 0.000 0.000 0.290 141 I C -0.814 175.222 176.117 -0.134 0.000 1.032 141 I CA -0.551 60.612 61.300 -0.230 0.000 1.073 141 I CB 1.630 39.325 38.000 -0.508 0.000 1.251 141 I HN 0.697 nan 8.210 nan 0.000 0.426 142 K N 7.278 127.596 120.400 -0.137 0.000 2.375 142 K HA 0.556 4.876 4.320 0.000 0.000 0.249 142 K C -1.365 175.190 176.600 -0.074 0.000 0.942 142 K CA -0.790 55.452 56.287 -0.075 0.000 0.806 142 K CB 2.464 34.939 32.500 -0.042 0.000 1.227 142 K HN 0.498 nan 8.250 nan 0.000 0.430 143 L N 2.080 123.293 121.223 -0.017 0.000 2.416 143 L HA 0.470 4.810 4.340 0.000 0.000 0.272 143 L C 0.227 177.190 176.870 0.154 0.000 1.161 143 L CA -0.171 54.670 54.840 0.002 0.000 0.845 143 L CB 0.740 42.833 42.059 0.057 0.000 1.119 143 L HN 0.747 nan 8.230 nan 0.000 0.464 144 A N 1.582 124.440 122.820 0.064 0.000 2.524 144 A HA 0.567 4.887 4.320 0.000 0.000 0.286 144 A C -0.607 177.016 177.584 0.066 0.000 1.203 144 A CA -0.447 51.648 52.037 0.096 0.000 0.736 144 A CB 1.154 20.105 19.000 -0.082 0.000 1.322 144 A HN 0.716 nan 8.150 nan 0.000 0.424 145 D N -1.478 118.914 120.400 -0.013 0.000 3.278 145 D HA -0.152 4.488 4.640 0.000 0.000 0.233 145 D C -0.696 175.478 176.300 -0.210 0.000 1.149 145 D CA 0.661 54.599 54.000 -0.103 0.000 0.957 145 D CB -1.155 39.552 40.800 -0.155 0.000 0.913 145 D HN 0.417 nan 8.370 nan 0.000 0.409 146 F N 0.215 120.040 119.950 -0.209 0.000 2.696 146 F HA 0.324 4.851 4.527 0.000 0.000 0.296 146 F C 2.247 177.923 175.800 -0.207 0.000 1.181 146 F CA 0.305 58.127 58.000 -0.297 0.000 1.411 146 F CB 0.262 39.170 39.000 -0.152 0.000 1.014 146 F HN 0.351 nan 8.300 nan 0.000 0.512 147 G N -0.043 108.704 108.800 -0.088 0.000 2.432 147 G HA2 -0.182 3.778 3.960 0.000 0.000 0.219 147 G HA3 -0.182 3.778 3.960 0.000 0.000 0.219 147 G C 1.451 176.315 174.900 -0.059 0.000 1.135 147 G CA 0.540 45.603 45.100 -0.062 0.000 0.767 147 G HN 0.418 nan 8.290 nan 0.000 0.550 148 L N 0.662 121.806 121.223 -0.132 0.000 2.667 148 L HA 0.411 4.751 4.340 0.000 0.000 0.232 148 L C 1.522 178.317 176.870 -0.126 0.000 1.138 148 L CA -0.555 54.217 54.840 -0.114 0.000 0.921 148 L CB 0.179 42.142 42.059 -0.159 0.000 1.180 148 L HN 0.189 nan 8.230 nan 0.000 0.487 149 A N 0.943 123.685 122.820 -0.129 0.000 2.425 149 A HA 0.503 4.824 4.320 0.000 0.000 0.242 149 A C 0.096 177.715 177.584 0.059 0.000 1.077 149 A CA 0.141 52.152 52.037 -0.044 0.000 0.781 149 A CB 0.296 19.365 19.000 0.115 0.000 1.020 149 A HN 0.219 nan 8.150 nan 0.000 0.494 150 R N 0.181 120.745 120.500 0.107 0.000 2.604 150 R HA 0.548 4.888 4.340 0.000 0.000 0.281 150 R C -0.626 175.803 176.300 0.215 0.000 1.020 150 R CA -0.387 55.801 56.100 0.146 0.000 0.899 150 R CB 2.031 32.417 30.300 0.144 0.000 1.205 150 R HN 0.898 nan 8.270 nan 0.000 0.450 151 A N 2.807 125.725 122.820 0.164 0.000 2.401 151 A HA 0.377 4.697 4.320 0.000 0.000 0.259 151 A C 0.173 177.871 177.584 0.190 0.000 1.103 151 A CA -0.234 51.876 52.037 0.121 0.000 0.789 151 A CB -0.329 18.693 19.000 0.038 0.000 1.035 151 A HN 0.663 nan 8.150 nan 0.000 0.491 152 F N 1.386 121.370 119.950 0.058 0.000 2.908 152 F HA 0.479 5.006 4.527 0.000 0.000 0.328 152 F C 1.119 176.932 175.800 0.022 0.000 1.211 152 F CA -0.524 57.505 58.000 0.049 0.000 1.291 152 F CB -0.311 38.721 39.000 0.054 0.000 0.962 152 F HN 0.476 nan 8.300 nan 0.000 0.505 153 G N 0.885 109.625 108.800 -0.101 0.000 2.450 153 G HA2 0.016 3.976 3.960 0.000 0.000 0.220 153 G HA3 0.016 3.976 3.960 0.000 0.000 0.220 153 G C 0.573 175.473 174.900 0.001 0.000 1.130 153 G CA 1.206 46.252 45.100 -0.089 0.000 0.760 153 G HN 0.466 nan 8.290 nan 0.000 0.557 154 V N -2.786 117.156 119.914 0.047 0.000 2.769 154 V HA 0.679 4.799 4.120 0.000 0.000 0.312 154 V C -2.683 173.472 176.094 0.102 0.000 1.058 154 V CA -3.187 59.146 62.300 0.054 0.000 0.952 154 V CB 1.843 33.696 31.823 0.050 0.000 1.019 154 V HN -0.094 nan 8.190 nan 0.000 0.445 155 P HA 0.265 nan 4.420 nan 0.000 0.268 155 P C -0.618 176.807 177.300 0.209 0.000 1.205 155 P CA -0.085 63.014 63.100 -0.002 0.000 0.771 155 P CB 0.716 32.119 31.700 -0.495 0.000 0.858 156 V N 4.748 124.863 119.914 0.335 0.000 2.364 156 V HA 0.233 4.353 4.120 0.000 0.000 0.272 156 V C 0.988 177.396 176.094 0.523 0.000 1.036 156 V CA -0.506 62.047 62.300 0.421 0.000 0.880 156 V CB 0.439 32.507 31.823 0.409 0.000 0.991 156 V HN 0.460 nan 8.190 nan 0.000 0.460 157 R N 2.565 123.290 120.500 0.374 0.000 2.543 157 R HA 0.261 4.601 4.340 0.000 0.000 0.277 157 R C 0.483 176.837 176.300 0.091 0.000 1.074 157 R CA -0.193 55.960 56.100 0.089 0.000 1.076 157 R CB 0.799 31.089 30.300 -0.017 0.000 0.993 157 R HN 0.842 nan 8.270 nan 0.000 0.459 158 T N 0.309 114.736 114.554 -0.212 0.000 2.870 158 T HA 0.090 4.440 4.350 0.000 0.000 0.300 158 T C 0.070 174.819 174.700 0.083 0.000 0.989 158 T CA -0.544 61.389 62.100 -0.277 0.000 1.139 158 T CB 0.241 68.821 68.868 -0.481 0.000 0.920 158 T HN 0.220 nan 8.240 nan 0.000 0.537 159 Y N 2.795 123.123 120.300 0.046 0.000 2.805 159 Y HA 0.085 4.635 4.550 0.000 0.000 0.331 159 Y C 2.310 178.188 175.900 -0.037 0.000 1.241 159 Y CA 0.059 58.192 58.100 0.054 0.000 1.546 159 Y CB -0.143 38.398 38.460 0.135 0.000 1.248 159 Y HN 0.965 nan 8.280 nan 0.000 0.559 160 T N -0.761 113.801 114.554 0.014 0.000 2.915 160 T HA -0.123 4.227 4.350 0.000 0.000 0.269 160 T C 0.345 174.888 174.700 -0.261 0.000 1.071 160 T CA 1.111 63.121 62.100 -0.150 0.000 1.132 160 T CB -0.216 68.514 68.868 -0.230 0.000 0.878 160 T HN 0.535 nan 8.240 nan 0.000 0.479 161 H N 1.822 120.961 119.070 0.115 0.000 2.673 161 H HA 0.583 5.139 4.556 0.000 0.000 0.293 161 H C 0.310 175.743 175.328 0.175 0.000 1.065 161 H CA -0.564 55.551 56.048 0.113 0.000 1.236 161 H CB 0.284 30.098 29.762 0.087 0.000 1.389 161 H HN 0.629 nan 8.280 nan 0.000 0.481 162 E N 1.947 122.273 120.200 0.209 0.000 2.413 162 E HA 0.223 4.573 4.350 0.000 0.000 0.263 162 E C 0.448 177.091 176.600 0.071 0.000 1.015 162 E CA -0.048 56.427 56.400 0.125 0.000 0.916 162 E CB 0.824 30.574 29.700 0.084 0.000 0.947 162 E HN 0.411 nan 8.360 nan 0.000 0.440 163 V N 1.936 121.821 119.914 -0.049 0.000 3.484 163 V HA 0.039 4.159 4.120 0.000 0.000 0.252 163 V C 0.900 176.948 176.094 -0.075 0.000 1.282 163 V CA 0.119 62.387 62.300 -0.053 0.000 1.104 163 V CB 0.885 32.677 31.823 -0.051 0.000 0.868 163 V HN 0.684 nan 8.190 nan 0.000 0.457 164 V N 2.541 122.391 119.914 -0.107 0.000 2.678 164 V HA -0.101 4.019 4.120 0.000 0.000 0.304 164 V C 0.987 177.093 176.094 0.019 0.000 1.086 164 V CA 0.917 63.194 62.300 -0.038 0.000 1.246 164 V CB -0.187 31.638 31.823 0.004 0.000 0.861 164 V HN 0.514 nan 8.190 nan 0.000 0.491 165 T N 6.767 121.343 114.554 0.037 0.000 2.933 165 T HA 0.005 4.355 4.350 0.000 0.000 0.306 165 T C 1.019 175.784 174.700 0.109 0.000 1.045 165 T CA -0.172 61.955 62.100 0.045 0.000 1.143 165 T CB 0.551 69.456 68.868 0.063 0.000 1.003 165 T HN 0.581 nan 8.240 nan 0.000 0.540 166 L N 3.416 124.660 121.223 0.035 0.000 2.046 166 L HA -0.013 4.327 4.340 0.000 0.000 0.208 166 L C 1.839 178.854 176.870 0.241 0.000 1.077 166 L CA 1.769 56.672 54.840 0.104 0.000 0.747 166 L CB -0.584 41.515 42.059 0.066 0.000 0.896 166 L HN 0.739 nan 8.230 nan 0.000 0.432 167 W N -0.849 120.425 121.300 -0.043 0.000 2.350 167 W HA -0.183 4.477 4.660 0.000 0.000 0.289 167 W C 1.850 178.191 176.519 -0.297 0.000 1.215 167 W CA 0.852 58.042 57.345 -0.258 0.000 1.236 167 W CB -1.149 27.974 29.460 -0.562 0.000 1.130 167 W HN 0.271 nan 8.180 nan 0.000 0.541 168 Y N -0.942 119.600 120.300 0.404 0.000 2.555 168 Y HA 0.275 4.825 4.550 0.000 0.000 0.259 168 Y C 1.167 177.332 175.900 0.443 0.000 1.179 168 Y CA -0.568 57.761 58.100 0.381 0.000 1.230 168 Y CB -0.362 38.241 38.460 0.239 0.000 1.146 168 Y HN -0.348 nan 8.280 nan 0.000 0.526 169 R N 1.837 122.591 120.500 0.425 0.000 2.340 169 R HA 0.540 4.880 4.340 0.000 0.000 0.300 169 R C 0.187 176.487 176.300 -0.000 0.000 1.069 169 R CA -0.250 55.992 56.100 0.236 0.000 0.984 169 R CB 0.494 30.877 30.300 0.138 0.000 1.003 169 R HN 0.256 nan 8.270 nan 0.000 0.459 170 A N 6.248 128.913 122.820 -0.257 0.000 2.483 170 A HA 0.183 4.503 4.320 0.000 0.000 0.238 170 A C -1.566 175.658 177.584 -0.600 0.000 1.070 170 A CA -1.206 50.281 52.037 -0.916 0.000 0.770 170 A CB 0.139 18.890 19.000 -0.416 0.000 1.008 170 A HN 0.721 nan 8.150 nan 0.000 0.497 171 P HA -0.190 nan 4.420 nan 0.000 0.218 171 P C 1.085 178.451 177.300 0.111 0.000 1.149 171 P CA 1.483 64.477 63.100 -0.177 0.000 0.817 171 P CB 0.025 31.752 31.700 0.046 0.000 0.785 172 E N 0.802 121.092 120.200 0.150 0.000 2.118 172 E HA -0.167 4.183 4.350 0.000 0.000 0.195 172 E C 2.101 178.761 176.600 0.100 0.000 0.992 172 E CA 1.115 57.687 56.400 0.287 0.000 0.804 172 E CB -1.289 28.571 29.700 0.267 0.000 0.741 172 E HN 0.298 nan 8.360 nan 0.000 0.458 173 I N 1.043 121.620 120.570 0.013 0.000 2.202 173 I HA -0.241 3.929 4.170 0.000 0.000 0.242 173 I C 2.677 178.788 176.117 -0.009 0.000 1.091 173 I CA 0.921 62.210 61.300 -0.018 0.000 1.368 173 I CB -0.253 37.752 38.000 0.009 0.000 1.058 173 I HN 0.011 nan 8.210 nan 0.000 0.410 174 L N 0.058 121.277 121.223 -0.006 0.000 2.141 174 L HA -0.168 4.172 4.340 0.000 0.000 0.209 174 L C 2.241 179.127 176.870 0.026 0.000 1.094 174 L CA 1.114 55.948 54.840 -0.010 0.000 0.763 174 L CB -0.424 41.604 42.059 -0.052 0.000 0.908 174 L HN 0.265 nan 8.230 nan 0.000 0.437 175 L N -0.374 120.891 121.223 0.070 0.000 2.554 175 L HA 0.128 4.468 4.340 0.000 0.000 0.226 175 L C 1.199 178.094 176.870 0.042 0.000 1.137 175 L CA 0.552 55.452 54.840 0.101 0.000 0.863 175 L CB -0.283 41.849 42.059 0.121 0.000 0.985 175 L HN 0.486 nan 8.230 nan 0.000 0.451 176 G N 0.194 109.000 108.800 0.009 0.000 2.167 176 G HA2 -0.242 3.718 3.960 0.000 0.000 0.194 176 G HA3 -0.242 3.718 3.960 0.000 0.000 0.194 176 G C 0.319 175.184 174.900 -0.058 0.000 1.027 176 G CA -0.205 44.876 45.100 -0.032 0.000 0.717 176 G HN 0.384 nan 8.290 nan 0.000 0.501 177 C N -0.786 118.487 119.300 -0.045 0.000 2.703 177 C HA 0.608 5.068 4.460 0.000 0.000 0.411 177 C C 1.997 176.901 174.990 -0.144 0.000 1.290 177 C CA 0.352 59.341 59.018 -0.049 0.000 2.054 177 C CB 0.986 28.737 27.740 0.018 0.000 2.732 177 C HN 0.585 nan 8.230 nan 0.000 0.650 178 K N 0.502 120.801 120.400 -0.168 0.000 2.155 178 K HA 0.044 4.364 4.320 0.000 0.000 0.203 178 K C -0.286 175.939 176.600 -0.626 0.000 1.052 178 K CA 1.119 57.163 56.287 -0.405 0.000 0.948 178 K CB 0.031 32.260 32.500 -0.450 0.000 0.728 178 K HN 0.826 nan 8.250 nan 0.000 0.448 179 Y N -1.381 118.856 120.300 -0.104 0.000 2.545 179 Y HA 0.277 4.827 4.550 0.000 0.000 0.348 179 Y C -0.581 175.226 175.900 -0.155 0.000 1.002 179 Y CA -1.480 56.560 58.100 -0.100 0.000 1.039 179 Y CB 0.983 39.443 38.460 -0.001 0.000 1.271 179 Y HN -0.185 nan 8.280 nan 0.000 0.467 180 Y N 0.943 121.354 120.300 0.185 0.000 2.299 180 Y HA 0.435 4.985 4.550 0.000 0.000 0.335 180 Y C 0.744 176.637 175.900 -0.011 0.000 1.287 180 Y CA 0.016 58.157 58.100 0.068 0.000 1.424 180 Y CB 1.065 39.548 38.460 0.039 0.000 1.326 180 Y HN 0.583 nan 8.280 nan 0.000 0.567 181 S N -2.024 113.724 115.700 0.081 0.000 2.685 181 S HA 0.247 4.717 4.470 0.000 0.000 0.282 181 S C 0.687 175.132 174.600 -0.259 0.000 1.159 181 S CA -0.214 57.900 58.200 -0.144 0.000 0.833 181 S CB 0.893 64.050 63.200 -0.072 0.000 1.151 181 S HN 0.746 nan 8.310 nan 0.000 0.485 182 T N -1.322 112.945 114.554 -0.479 0.000 2.822 182 T HA -0.087 4.263 4.350 0.000 0.000 0.270 182 T C 1.963 176.544 174.700 -0.198 0.000 1.064 182 T CA 1.550 63.265 62.100 -0.640 0.000 1.131 182 T CB -1.085 67.295 68.868 -0.814 0.000 0.858 182 T HN 1.138 nan 8.240 nan 0.000 0.483 183 A N 1.637 124.416 122.820 -0.068 0.000 2.019 183 A HA 0.091 4.411 4.320 0.000 0.000 0.219 183 A C 2.692 180.366 177.584 0.150 0.000 1.164 183 A CA 1.640 53.716 52.037 0.065 0.000 0.644 183 A CB -1.040 17.992 19.000 0.054 0.000 0.805 183 A HN 0.906 nan 8.150 nan 0.000 0.449 184 V N -2.017 117.972 119.914 0.124 0.000 2.515 184 V HA -0.168 3.952 4.120 0.000 0.000 0.250 184 V C 1.654 177.889 176.094 0.235 0.000 1.058 184 V CA 2.450 64.862 62.300 0.188 0.000 1.064 184 V CB -0.692 31.247 31.823 0.192 0.000 0.675 184 V HN 0.367 nan 8.190 nan 0.000 0.461 185 D N 0.663 121.180 120.400 0.196 0.000 2.103 185 D HA -0.037 4.603 4.640 0.000 0.000 0.199 185 D C 2.258 178.678 176.300 0.199 0.000 0.978 185 D CA 1.522 55.641 54.000 0.198 0.000 0.829 185 D CB -0.163 40.804 40.800 0.280 0.000 0.981 185 D HN 0.401 nan 8.370 nan 0.000 0.464 186 I N 0.668 121.379 120.570 0.235 0.000 2.163 186 I HA -0.261 3.909 4.170 0.000 0.000 0.243 186 I C 2.423 178.669 176.117 0.215 0.000 1.085 186 I CA 0.948 62.367 61.300 0.197 0.000 1.347 186 I CB -1.052 37.065 38.000 0.195 0.000 1.044 186 I HN 0.321 nan 8.210 nan 0.000 0.408 187 W N 2.172 123.539 121.300 0.111 0.000 2.304 187 W HA -0.289 4.371 4.660 0.000 0.000 0.315 187 W C 2.615 179.233 176.519 0.165 0.000 1.233 187 W CA 2.226 59.650 57.345 0.132 0.000 1.261 187 W CB -0.366 29.172 29.460 0.130 0.000 1.150 187 W HN 0.132 nan 8.180 nan 0.000 0.494 188 S N 1.307 117.216 115.700 0.349 0.000 2.356 188 S HA -0.210 4.260 4.470 0.000 0.000 0.223 188 S C 1.990 176.654 174.600 0.105 0.000 1.032 188 S CA 1.618 59.977 58.200 0.265 0.000 1.005 188 S CB -0.909 62.413 63.200 0.203 0.000 0.867 188 S HN 0.271 nan 8.310 nan 0.000 0.449 189 L N 1.068 122.325 121.223 0.057 0.000 2.042 189 L HA -0.133 4.207 4.340 0.000 0.000 0.210 189 L C 2.766 179.675 176.870 0.065 0.000 1.076 189 L CA 1.311 56.169 54.840 0.031 0.000 0.749 189 L CB -1.284 40.783 42.059 0.014 0.000 0.893 189 L HN 0.461 nan 8.230 nan 0.000 0.432 190 G N -0.667 108.144 108.800 0.018 0.000 2.476 190 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 190 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 190 G C 1.622 176.456 174.900 -0.110 0.000 1.164 190 G CA 1.067 46.150 45.100 -0.028 0.000 0.768 190 G HN 0.434 nan 8.290 nan 0.000 0.560 191 C N 0.281 119.471 119.300 -0.184 0.000 2.413 191 C HA 0.012 4.472 4.460 0.000 0.000 0.276 191 C C 2.861 177.864 174.990 0.021 0.000 1.248 191 C CA 0.606 59.540 59.018 -0.141 0.000 1.742 191 C CB -1.039 26.726 27.740 0.041 0.000 2.017 191 C HN 0.478 nan 8.230 nan 0.000 0.481 192 I N -0.058 120.588 120.570 0.126 0.000 2.252 192 I HA -0.170 4.000 4.170 0.000 0.000 0.245 192 I C 2.420 178.627 176.117 0.151 0.000 1.102 192 I CA 1.324 62.702 61.300 0.129 0.000 1.385 192 I CB -0.538 37.487 38.000 0.042 0.000 1.064 192 I HN 0.236 nan 8.210 nan 0.000 0.414 193 F N 2.275 122.206 119.950 -0.030 0.000 2.069 193 F HA -0.263 4.264 4.527 0.000 0.000 0.298 193 F C 2.448 178.200 175.800 -0.079 0.000 1.113 193 F CA 1.501 59.483 58.000 -0.031 0.000 1.214 193 F CB -0.843 38.125 39.000 -0.052 0.000 0.978 193 F HN 0.033 nan 8.300 nan 0.000 0.474 194 A N -0.447 122.181 122.820 -0.319 0.000 2.015 194 A HA -0.188 4.132 4.320 0.000 0.000 0.219 194 A C 2.262 179.664 177.584 -0.302 0.000 1.163 194 A CA 1.556 53.305 52.037 -0.480 0.000 0.646 194 A CB -0.918 17.773 19.000 -0.514 0.000 0.806 194 A HN 0.588 nan 8.150 nan 0.000 0.448 195 E N -0.606 119.496 120.200 -0.164 0.000 2.072 195 E HA -0.135 4.215 4.350 0.000 0.000 0.190 195 E C 2.030 178.601 176.600 -0.047 0.000 0.982 195 E CA 1.055 57.397 56.400 -0.097 0.000 0.803 195 E CB -0.169 29.538 29.700 0.011 0.000 0.755 195 E HN 0.657 nan 8.360 nan 0.000 0.453 196 M N 0.017 119.629 119.600 0.020 0.000 2.117 196 M HA -0.173 4.307 4.480 0.000 0.000 0.262 196 M C 2.293 178.599 176.300 0.009 0.000 1.065 196 M CA 1.075 56.417 55.300 0.070 0.000 1.114 196 M CB -0.065 32.654 32.600 0.199 0.000 1.361 196 M HN 0.087 nan 8.290 nan 0.000 0.408 197 V N 0.107 119.984 119.914 -0.061 0.000 2.295 197 V HA -0.227 3.894 4.120 0.000 0.000 0.246 197 V C 2.508 178.529 176.094 -0.121 0.000 1.049 197 V CA 2.341 64.575 62.300 -0.109 0.000 1.024 197 V CB -1.221 30.455 31.823 -0.245 0.000 0.648 197 V HN 0.643 nan 8.190 nan 0.000 0.447 198 T N -3.035 111.426 114.554 -0.155 0.000 3.057 198 T HA 0.062 4.412 4.350 0.000 0.000 0.254 198 T C 1.082 175.710 174.700 -0.120 0.000 1.094 198 T CA 0.310 62.318 62.100 -0.153 0.000 1.088 198 T CB -0.058 68.688 68.868 -0.204 0.000 0.934 198 T HN 0.479 nan 8.240 nan 0.000 0.497 199 R N -0.257 120.184 120.500 -0.099 0.000 3.776 199 R HA -0.111 4.229 4.340 0.000 0.000 0.312 199 R C 0.202 176.450 176.300 -0.088 0.000 1.181 199 R CA 0.839 56.892 56.100 -0.079 0.000 0.836 199 R CB -2.795 27.460 30.300 -0.075 0.000 1.324 199 R HN 0.815 nan 8.270 nan 0.000 0.501 200 R N 0.245 120.672 120.500 -0.121 0.000 2.566 200 R HA 0.766 5.106 4.340 0.000 0.000 0.271 200 R C -0.357 175.815 176.300 -0.213 0.000 1.071 200 R CA -0.107 55.900 56.100 -0.156 0.000 0.915 200 R CB 0.919 31.116 30.300 -0.173 0.000 1.228 200 R HN 0.494 nan 8.270 nan 0.000 0.449 201 A N 1.502 124.169 122.820 -0.253 0.000 2.565 201 A HA 0.384 4.704 4.320 0.000 0.000 0.237 201 A C 1.353 178.650 177.584 -0.478 0.000 1.053 201 A CA 0.276 52.097 52.037 -0.361 0.000 0.755 201 A CB 0.225 18.864 19.000 -0.602 0.000 0.980 201 A HN 1.381 nan 8.150 nan 0.000 0.506 202 L N 2.513 123.410 121.223 -0.543 0.000 2.027 202 L HA 0.142 4.482 4.340 0.000 0.000 0.206 202 L C 0.470 176.816 176.870 -0.873 0.000 1.074 202 L CA 1.799 56.156 54.840 -0.804 0.000 0.745 202 L CB -0.351 41.060 42.059 -1.079 0.000 0.898 202 L HN 0.634 nan 8.230 nan 0.000 0.433 203 F N 1.031 120.761 119.950 -0.366 0.000 2.564 203 F HA 0.371 4.898 4.527 0.000 0.000 0.368 203 F C -2.084 173.363 175.800 -0.588 0.000 1.127 203 F CA -1.806 55.992 58.000 -0.337 0.000 1.170 203 F CB 0.783 39.699 39.000 -0.139 0.000 1.397 203 F HN 0.004 nan 8.300 nan 0.000 0.493 204 P HA 0.165 nan 4.420 nan 0.000 0.219 204 P C 0.432 177.462 177.300 -0.451 0.000 1.847 204 P CA 0.078 62.362 63.100 -1.360 0.000 1.059 204 P CB 0.564 31.511 31.700 -1.254 0.000 1.900 205 G N 1.749 110.509 108.800 -0.068 0.000 2.483 205 G HA2 0.040 4.000 3.960 0.000 0.000 0.248 205 G HA3 0.040 4.000 3.960 0.000 0.000 0.248 205 G C 0.434 175.482 174.900 0.246 0.000 1.248 205 G CA -0.279 44.892 45.100 0.119 0.000 0.838 205 G HN 0.163 nan 8.290 nan 0.000 0.566 206 D N -0.694 119.774 120.400 0.113 0.000 2.249 206 D HA 0.072 4.712 4.640 0.000 0.000 0.205 206 D C 1.513 177.847 176.300 0.056 0.000 0.962 206 D CA 1.408 55.465 54.000 0.095 0.000 0.860 206 D CB 0.378 41.205 40.800 0.044 0.000 0.955 206 D HN 0.510 nan 8.370 nan 0.000 0.505 207 S N -1.530 114.184 115.700 0.024 0.000 2.636 207 S HA 0.247 4.717 4.470 0.000 0.000 0.268 207 S C 0.627 175.201 174.600 -0.044 0.000 1.159 207 S CA -0.846 57.346 58.200 -0.013 0.000 0.815 207 S CB 1.708 64.885 63.200 -0.038 0.000 1.130 207 S HN -0.138 nan 8.310 nan 0.000 0.471 208 E N -0.010 120.155 120.200 -0.057 0.000 2.058 208 E HA -0.149 4.201 4.350 0.000 0.000 0.194 208 E C 1.666 178.156 176.600 -0.184 0.000 0.997 208 E CA 1.555 57.905 56.400 -0.083 0.000 0.801 208 E CB -0.311 29.355 29.700 -0.057 0.000 0.746 208 E HN 0.544 nan 8.360 nan 0.000 0.450 209 I N 1.760 122.187 120.570 -0.240 0.000 2.315 209 I HA -0.216 3.954 4.170 0.000 0.000 0.248 209 I C 1.960 177.726 176.117 -0.585 0.000 1.117 209 I CA 1.494 62.515 61.300 -0.465 0.000 1.404 209 I CB -0.102 37.646 38.000 -0.421 0.000 1.071 209 I HN -0.030 nan 8.210 nan 0.000 0.419 210 D N -0.670 119.539 120.400 -0.320 0.000 2.144 210 D HA -0.267 4.373 4.640 0.000 0.000 0.200 210 D C 2.145 178.336 176.300 -0.180 0.000 0.978 210 D CA 1.187 55.062 54.000 -0.209 0.000 0.833 210 D CB -0.051 40.694 40.800 -0.090 0.000 0.961 210 D HN 0.342 nan 8.370 nan 0.000 0.470 211 Q N -0.137 119.571 119.800 -0.154 0.000 2.030 211 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 211 Q C 2.087 177.941 176.000 -0.243 0.000 0.986 211 Q CA 1.371 57.104 55.803 -0.118 0.000 0.843 211 Q CB -0.756 27.958 28.738 -0.039 0.000 0.904 211 Q HN 0.398 nan 8.270 nan 0.000 0.420 212 L N -0.461 120.554 121.223 -0.346 0.000 2.013 212 L HA -0.151 4.189 4.340 0.000 0.000 0.212 212 L C 1.972 178.438 176.870 -0.674 0.000 1.073 212 L CA 1.799 56.311 54.840 -0.547 0.000 0.753 212 L CB -0.709 40.967 42.059 -0.638 0.000 0.890 212 L HN 0.283 nan 8.230 nan 0.000 0.432 213 F N -0.054 119.466 119.950 -0.716 0.000 2.234 213 F HA -0.070 4.457 4.527 0.000 0.000 0.299 213 F C 2.628 178.090 175.800 -0.565 0.000 1.087 213 F CA 0.883 58.493 58.000 -0.651 0.000 1.340 213 F CB -0.903 37.845 39.000 -0.419 0.000 1.031 213 F HN 0.137 nan 8.300 nan 0.000 0.500 214 R N 0.134 120.495 120.500 -0.232 0.000 2.081 214 R HA -0.135 4.205 4.340 0.000 0.000 0.235 214 R C 2.279 178.406 176.300 -0.288 0.000 1.131 214 R CA 1.452 57.430 56.100 -0.203 0.000 0.960 214 R CB -0.604 29.653 30.300 -0.072 0.000 0.856 214 R HN 0.265 nan 8.270 nan 0.000 0.436 215 I N 0.287 120.518 120.570 -0.566 0.000 2.127 215 I HA -0.317 3.853 4.170 0.000 0.000 0.241 215 I C 2.068 178.197 176.117 0.019 0.000 1.075 215 I CA 1.348 62.225 61.300 -0.705 0.000 1.334 215 I CB -0.408 37.336 38.000 -0.427 0.000 1.040 215 I HN 0.028 nan 8.210 nan 0.000 0.405 216 F N 1.363 121.242 119.950 -0.119 0.000 2.120 216 F HA -0.216 4.311 4.527 0.000 0.000 0.300 216 F C 2.690 178.398 175.800 -0.152 0.000 1.095 216 F CA 1.442 59.426 58.000 -0.026 0.000 1.249 216 F CB -1.100 37.856 39.000 -0.073 0.000 0.995 216 F HN 0.047 nan 8.300 nan 0.000 0.480 217 R N -1.072 119.242 120.500 -0.311 0.000 2.189 217 R HA -0.067 4.273 4.340 0.000 0.000 0.223 217 R C 1.936 178.179 176.300 -0.095 0.000 1.092 217 R CA 1.508 57.311 56.100 -0.495 0.000 0.989 217 R CB -0.478 29.386 30.300 -0.727 0.000 0.876 217 R HN 0.245 nan 8.270 nan 0.000 0.457 218 T N 0.618 115.196 114.554 0.040 0.000 2.925 218 T HA 0.116 4.466 4.350 0.000 0.000 0.245 218 T C 1.595 176.409 174.700 0.190 0.000 1.025 218 T CA 0.577 62.750 62.100 0.122 0.000 1.149 218 T CB 0.179 69.198 68.868 0.253 0.000 0.866 218 T HN 0.077 nan 8.240 nan 0.000 0.437 219 L N 0.667 122.045 121.223 0.258 0.000 2.592 219 L HA 0.384 4.724 4.340 0.000 0.000 0.227 219 L C 1.164 178.250 176.870 0.360 0.000 1.127 219 L CA -0.243 54.781 54.840 0.307 0.000 0.884 219 L CB -0.476 41.696 42.059 0.189 0.000 1.065 219 L HN 0.443 nan 8.230 nan 0.000 0.457 220 G N 0.098 109.084 108.800 0.310 0.000 2.690 220 G HA2 -0.192 3.768 3.960 0.000 0.000 0.686 220 G HA3 -0.192 3.768 3.960 0.000 0.000 0.686 220 G C -0.316 174.661 174.900 0.129 0.000 1.277 220 G CA -0.834 44.414 45.100 0.247 0.000 0.799 220 G HN -0.054 nan 8.290 nan 0.000 0.613 221 T N 4.298 118.827 114.554 -0.041 0.000 2.779 221 T HA 0.523 4.873 4.350 0.000 0.000 0.296 221 T C -1.415 173.042 174.700 -0.406 0.000 0.938 221 T CA -0.081 61.732 62.100 -0.478 0.000 1.119 221 T CB 1.253 69.939 68.868 -0.304 0.000 0.891 221 T HN 0.647 nan 8.240 nan 0.000 0.526 222 P HA 0.297 nan 4.420 nan 0.000 0.271 222 P C -0.945 176.221 177.300 -0.223 0.000 1.218 222 P CA -0.339 62.494 63.100 -0.444 0.000 0.780 222 P CB 0.748 32.079 31.700 -0.614 0.000 0.901 223 D N -0.470 119.858 120.400 -0.120 0.000 2.636 223 D HA 0.159 4.799 4.640 0.000 0.000 0.275 223 D C 0.807 177.061 176.300 -0.076 0.000 1.130 223 D CA -0.664 53.270 54.000 -0.109 0.000 1.031 223 D CB 0.239 41.002 40.800 -0.062 0.000 1.451 223 D HN 0.092 nan 8.370 nan 0.000 0.505 224 E N -0.396 119.747 120.200 -0.095 0.000 2.209 224 E HA -0.091 4.260 4.350 0.000 0.000 0.196 224 E C 1.957 178.561 176.600 0.007 0.000 0.993 224 E CA 0.826 57.188 56.400 -0.064 0.000 0.819 224 E CB -0.133 29.521 29.700 -0.076 0.000 0.745 224 E HN 0.384 nan 8.360 nan 0.000 0.477 225 V N 0.533 120.455 119.914 0.013 0.000 2.323 225 V HA -0.171 3.949 4.120 0.000 0.000 0.244 225 V C 2.476 178.612 176.094 0.070 0.000 1.041 225 V CA 1.209 63.531 62.300 0.037 0.000 1.025 225 V CB -0.402 31.437 31.823 0.026 0.000 0.656 225 V HN 0.062 nan 8.190 nan 0.000 0.451 226 V N -2.202 117.758 119.914 0.076 0.000 2.719 226 V HA -0.042 4.078 4.120 0.000 0.000 0.252 226 V C 0.714 176.918 176.094 0.184 0.000 1.065 226 V CA 0.923 63.285 62.300 0.102 0.000 1.086 226 V CB -0.124 31.753 31.823 0.090 0.000 0.700 226 V HN 0.716 nan 8.190 nan 0.000 0.467 227 W N 1.933 123.205 121.300 -0.047 0.000 2.409 227 W HA 0.453 5.113 4.660 0.000 0.000 0.285 227 W C -3.296 173.189 176.519 -0.057 0.000 1.030 227 W CA -3.391 53.931 57.345 -0.038 0.000 1.330 227 W CB 0.775 30.190 29.460 -0.075 0.000 1.236 227 W HN 0.056 nan 8.180 nan 0.000 0.341 228 P HA 0.244 nan 4.420 nan 0.000 0.264 228 P C 0.877 178.191 177.300 0.022 0.000 1.193 228 P CA 2.312 65.472 63.100 0.101 0.000 0.763 228 P CB 0.749 32.517 31.700 0.113 0.000 0.810 229 G N 1.946 110.669 108.800 -0.128 0.000 2.175 229 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 229 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 229 G C 0.978 175.611 174.900 -0.445 0.000 0.982 229 G CA 0.134 45.110 45.100 -0.206 0.000 0.641 229 G HN 0.510 nan 8.290 nan 0.000 0.527 230 V N 1.724 121.207 119.914 -0.717 0.000 2.490 230 V HA -0.040 4.080 4.120 0.000 0.000 0.250 230 V C 2.775 178.284 176.094 -0.975 0.000 1.061 230 V CA 3.597 65.241 62.300 -1.094 0.000 1.064 230 V CB -0.335 30.743 31.823 -1.242 0.000 0.670 230 V HN 1.120 nan 8.190 nan 0.000 0.461 231 T N -3.685 110.360 114.554 -0.849 0.000 3.219 231 T HA 0.107 4.457 4.350 0.000 0.000 0.249 231 T C 1.255 175.736 174.700 -0.364 0.000 1.099 231 T CA 0.838 62.395 62.100 -0.905 0.000 0.988 231 T CB 0.172 68.700 68.868 -0.566 0.000 0.999 231 T HN 0.444 nan 8.240 nan 0.000 0.550 232 S N 0.430 115.945 115.700 -0.309 0.000 2.578 232 S HA 0.405 4.875 4.470 0.000 0.000 0.228 232 S C 0.620 175.143 174.600 -0.129 0.000 1.022 232 S CA -0.506 57.597 58.200 -0.162 0.000 0.967 232 S CB -0.017 63.100 63.200 -0.138 0.000 0.914 232 S HN 0.476 nan 8.310 nan 0.000 0.515 233 M N 2.408 121.900 119.600 -0.179 0.000 2.248 233 M HA 0.120 4.601 4.480 0.000 0.000 0.345 233 M C -1.704 174.576 176.300 -0.033 0.000 1.243 233 M CA -1.409 53.821 55.300 -0.117 0.000 1.090 233 M CB -0.122 32.370 32.600 -0.180 0.000 1.683 233 M HN -0.122 nan 8.290 nan 0.000 0.450 234 P HA -0.204 nan 4.420 nan 0.000 0.218 234 P C 0.306 177.600 177.300 -0.010 0.000 1.154 234 P CA 1.525 64.608 63.100 -0.027 0.000 0.872 234 P CB 0.156 31.832 31.700 -0.041 0.000 0.790 235 D N -3.878 116.534 120.400 0.020 0.000 2.398 235 D HA 0.032 4.672 4.640 0.000 0.000 0.210 235 D C 0.283 176.633 176.300 0.083 0.000 1.094 235 D CA -0.235 53.787 54.000 0.036 0.000 0.839 235 D CB -0.242 40.583 40.800 0.042 0.000 0.963 235 D HN 0.217 nan 8.370 nan 0.000 0.506 236 Y N 2.421 122.694 120.300 -0.044 0.000 2.411 236 Y HA 0.117 4.667 4.550 0.000 0.000 0.333 236 Y C 0.081 175.732 175.900 -0.414 0.000 1.186 236 Y CA 0.083 58.113 58.100 -0.116 0.000 1.381 236 Y CB 0.494 38.893 38.460 -0.101 0.000 1.273 236 Y HN -0.364 nan 8.280 nan 0.000 0.546 237 K N 7.121 126.470 120.400 -1.753 0.000 2.316 237 K HA 0.288 4.608 4.320 0.000 0.000 0.251 237 K C -2.328 173.426 176.600 -1.411 0.000 0.934 237 K CA -1.887 53.623 56.287 -1.295 0.000 0.802 237 K CB 1.980 33.853 32.500 -1.045 0.000 1.171 237 K HN 0.340 nan 8.250 nan 0.000 0.426 238 P HA -0.140 nan 4.420 nan 0.000 0.223 238 P C 0.967 178.136 177.300 -0.218 0.000 1.151 238 P CA 0.911 63.864 63.100 -0.244 0.000 0.787 238 P CB 0.198 31.854 31.700 -0.073 0.000 0.788 239 S N -1.979 113.568 115.700 -0.255 0.000 2.515 239 S HA -0.053 4.417 4.470 0.000 0.000 0.231 239 S C 0.717 175.336 174.600 0.031 0.000 0.987 239 S CA -0.035 58.105 58.200 -0.100 0.000 0.936 239 S CB -1.276 61.882 63.200 -0.071 0.000 0.766 239 S HN -0.144 nan 8.310 nan 0.000 0.528 240 F N 3.885 123.773 119.950 -0.103 0.000 2.623 240 F HA 0.289 4.816 4.527 0.000 0.000 0.383 240 F C -1.893 173.820 175.800 -0.145 0.000 1.077 240 F CA -2.541 55.443 58.000 -0.028 0.000 1.268 240 F CB -0.871 38.141 39.000 0.021 0.000 1.053 240 F HN 0.109 nan 8.300 nan 0.000 0.571 241 P HA 0.125 nan 4.420 nan 0.000 0.272 241 P C -0.744 176.227 177.300 -0.548 0.000 1.223 241 P CA -0.495 62.298 63.100 -0.511 0.000 0.784 241 P CB 0.577 31.660 31.700 -1.027 0.000 0.923 242 K N 2.319 122.411 120.400 -0.513 0.000 2.264 242 K HA 0.222 4.542 4.320 0.000 0.000 0.277 242 K C -0.946 175.416 176.600 -0.397 0.000 1.067 242 K CA -0.399 55.697 56.287 -0.317 0.000 0.900 242 K CB 0.456 32.844 32.500 -0.186 0.000 1.124 242 K HN 0.458 nan 8.250 nan 0.000 0.469 243 W N 2.174 123.423 121.300 -0.084 0.000 2.551 243 W HA 0.429 5.089 4.660 0.000 0.000 0.330 243 W C 0.101 176.610 176.519 -0.016 0.000 1.063 243 W CA -1.085 56.236 57.345 -0.039 0.000 1.222 243 W CB 1.607 31.059 29.460 -0.014 0.000 1.349 243 W HN 0.566 nan 8.180 nan 0.000 0.536 244 A N 3.295 126.256 122.820 0.235 0.000 2.371 244 A HA 0.333 4.653 4.320 0.000 0.000 0.257 244 A C 0.344 178.039 177.584 0.185 0.000 1.089 244 A CA -0.434 51.698 52.037 0.158 0.000 0.794 244 A CB 0.294 19.363 19.000 0.116 0.000 1.029 244 A HN 0.687 nan 8.150 nan 0.000 0.488 245 R N 1.679 122.275 120.500 0.159 0.000 2.537 245 R HA 0.095 4.435 4.340 0.000 0.000 0.280 245 R C -0.191 176.206 176.300 0.162 0.000 1.058 245 R CA 0.036 56.244 56.100 0.179 0.000 1.057 245 R CB 0.309 30.710 30.300 0.168 0.000 0.973 245 R HN 0.830 nan 8.270 nan 0.000 0.438 246 Q N 1.959 121.863 119.800 0.174 0.000 2.306 246 Q HA 0.024 4.364 4.340 0.000 0.000 0.241 246 Q C -0.581 175.535 176.000 0.194 0.000 0.948 246 Q CA -0.283 55.603 55.803 0.138 0.000 0.886 246 Q CB 0.968 29.751 28.738 0.075 0.000 1.227 246 Q HN 0.575 nan 8.270 nan 0.000 0.457 247 D N 0.654 121.137 120.400 0.139 0.000 2.390 247 D HA -0.003 4.637 4.640 0.000 0.000 0.249 247 D C 0.252 176.674 176.300 0.203 0.000 1.144 247 D CA 0.083 54.180 54.000 0.162 0.000 0.880 247 D CB 0.529 41.382 40.800 0.088 0.000 1.182 247 D HN 0.357 nan 8.370 nan 0.000 0.451 248 F N 1.344 121.276 119.950 -0.030 0.000 2.365 248 F HA -0.142 4.385 4.527 0.000 0.000 0.300 248 F C 2.626 178.383 175.800 -0.073 0.000 1.090 248 F CA 0.719 58.683 58.000 -0.060 0.000 1.408 248 F CB -0.392 38.568 39.000 -0.067 0.000 1.060 248 F HN 0.365 nan 8.300 nan 0.000 0.534 249 S N -1.080 114.681 115.700 0.101 0.000 2.555 249 S HA -0.084 4.386 4.470 0.000 0.000 0.230 249 S C 1.675 176.260 174.600 -0.024 0.000 0.978 249 S CA 0.593 58.807 58.200 0.023 0.000 0.934 249 S CB -0.317 62.900 63.200 0.029 0.000 0.766 249 S HN 0.392 nan 8.310 nan 0.000 0.533 250 K N 0.360 120.739 120.400 -0.036 0.000 2.313 250 K HA 0.235 4.555 4.320 0.000 0.000 0.197 250 K C 1.727 178.247 176.600 -0.133 0.000 1.061 250 K CA 0.640 56.888 56.287 -0.066 0.000 0.980 250 K CB 0.090 32.567 32.500 -0.037 0.000 0.888 250 K HN 0.259 nan 8.250 nan 0.000 0.502 251 V N 1.561 121.350 119.914 -0.208 0.000 2.407 251 V HA -0.085 4.035 4.120 0.000 0.000 0.245 251 V C 1.253 177.139 176.094 -0.347 0.000 1.041 251 V CA 1.035 63.130 62.300 -0.341 0.000 1.040 251 V CB 0.116 31.579 31.823 -0.600 0.000 0.671 251 V HN 0.163 nan 8.190 nan 0.000 0.455 252 V N -3.276 116.452 119.914 -0.310 0.000 2.383 252 V HA 0.461 4.581 4.120 0.000 0.000 0.261 252 V C -1.950 174.045 176.094 -0.164 0.000 0.987 252 V CA -1.543 60.595 62.300 -0.271 0.000 0.853 252 V CB 0.748 32.356 31.823 -0.359 0.000 1.095 252 V HN 0.157 nan 8.190 nan 0.000 0.461 253 P HA -0.033 nan 4.420 nan 0.000 0.215 253 P C -1.277 175.986 177.300 -0.062 0.000 1.157 253 P CA 2.080 65.133 63.100 -0.079 0.000 0.874 253 P CB -0.940 30.716 31.700 -0.073 0.000 0.790 254 P HA -0.021 nan 4.420 nan 0.000 0.230 254 P C 0.266 177.553 177.300 -0.020 0.000 1.158 254 P CA 0.652 63.727 63.100 -0.042 0.000 0.769 254 P CB -0.133 31.539 31.700 -0.046 0.000 0.807 255 L N 1.091 122.288 121.223 -0.043 0.000 2.371 255 L HA 0.139 4.479 4.340 0.000 0.000 0.272 255 L C 0.983 177.868 176.870 0.025 0.000 1.124 255 L CA -0.803 54.031 54.840 -0.009 0.000 0.816 255 L CB 0.350 42.352 42.059 -0.095 0.000 1.129 255 L HN 0.035 nan 8.230 nan 0.000 0.448 256 D N 1.364 121.811 120.400 0.079 0.000 2.414 256 D HA -0.060 4.580 4.640 0.000 0.000 0.251 256 D C 0.739 177.082 176.300 0.073 0.000 1.252 256 D CA -0.450 53.597 54.000 0.079 0.000 0.999 256 D CB 0.581 41.444 40.800 0.106 0.000 1.093 256 D HN 0.587 nan 8.370 nan 0.000 0.515 257 E N -0.636 119.606 120.200 0.070 0.000 2.097 257 E HA -0.244 4.106 4.350 0.000 0.000 0.196 257 E C 1.135 177.785 176.600 0.084 0.000 1.000 257 E CA 1.610 58.048 56.400 0.063 0.000 0.804 257 E CB 0.076 29.809 29.700 0.056 0.000 0.740 257 E HN 0.363 nan 8.360 nan 0.000 0.454 258 D N -0.664 119.823 120.400 0.145 0.000 2.097 258 D HA -0.117 4.523 4.640 0.000 0.000 0.195 258 D C 1.841 178.124 176.300 -0.029 0.000 0.989 258 D CA 1.310 55.447 54.000 0.229 0.000 0.827 258 D CB -0.731 40.308 40.800 0.398 0.000 0.966 258 D HN 0.363 nan 8.370 nan 0.000 0.456 259 G N 0.883 109.612 108.800 -0.118 0.000 2.446 259 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 259 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 259 G C 1.727 176.502 174.900 -0.209 0.000 1.168 259 G CA 0.558 45.396 45.100 -0.437 0.000 0.771 259 G HN 0.224 nan 8.290 nan 0.000 0.551 260 R N 0.111 120.573 120.500 -0.064 0.000 2.083 260 R HA -0.066 4.274 4.340 0.000 0.000 0.237 260 R C 2.947 179.231 176.300 -0.026 0.000 1.137 260 R CA 1.448 57.577 56.100 0.049 0.000 0.951 260 R CB -0.625 29.725 30.300 0.084 0.000 0.851 260 R HN 0.414 nan 8.270 nan 0.000 0.434 261 S N 0.942 116.615 115.700 -0.045 0.000 2.353 261 S HA -0.150 4.320 4.470 0.000 0.000 0.222 261 S C 1.916 176.468 174.600 -0.079 0.000 1.035 261 S CA 1.258 59.448 58.200 -0.016 0.000 1.025 261 S CB -0.217 63.080 63.200 0.163 0.000 0.902 261 S HN 0.222 nan 8.310 nan 0.000 0.440 262 L N 1.426 122.464 121.223 -0.309 0.000 2.017 262 L HA 0.065 4.405 4.340 0.000 0.000 0.208 262 L C 2.211 179.020 176.870 -0.101 0.000 1.073 262 L CA 1.826 56.410 54.840 -0.427 0.000 0.745 262 L CB -1.060 40.529 42.059 -0.782 0.000 0.894 262 L HN 0.463 nan 8.230 nan 0.000 0.432 263 L N -0.509 120.727 121.223 0.022 0.000 2.042 263 L HA -0.208 4.132 4.340 0.000 0.000 0.210 263 L C 2.768 179.726 176.870 0.146 0.000 1.076 263 L CA 2.284 57.204 54.840 0.133 0.000 0.749 263 L CB -1.007 41.065 42.059 0.022 0.000 0.893 263 L HN 0.623 nan 8.230 nan 0.000 0.432 264 S N -1.591 114.162 115.700 0.088 0.000 2.383 264 S HA -0.223 4.248 4.470 0.000 0.000 0.227 264 S C 1.881 176.492 174.600 0.017 0.000 1.026 264 S CA 1.147 59.304 58.200 -0.072 0.000 0.981 264 S CB -0.562 62.298 63.200 -0.566 0.000 0.818 264 S HN 0.697 nan 8.310 nan 0.000 0.472 265 Q N 0.174 119.983 119.800 0.015 0.000 2.167 265 Q HA 0.106 4.446 4.340 0.000 0.000 0.202 265 Q C 2.251 178.297 176.000 0.078 0.000 0.970 265 Q CA 1.436 57.263 55.803 0.039 0.000 0.855 265 Q CB -0.292 28.457 28.738 0.019 0.000 0.911 265 Q HN 0.635 nan 8.270 nan 0.000 0.438 266 M N -0.113 119.528 119.600 0.068 0.000 2.319 266 M HA -0.067 4.413 4.480 0.000 0.000 0.265 266 M C 1.326 177.677 176.300 0.086 0.000 1.068 266 M CA 1.057 56.406 55.300 0.082 0.000 1.118 266 M CB 0.251 32.888 32.600 0.061 0.000 1.395 266 M HN 0.147 nan 8.290 nan 0.000 0.435 267 L N -1.440 119.810 121.223 0.045 0.000 2.700 267 L HA 0.147 4.487 4.340 0.000 0.000 0.234 267 L C 0.370 177.344 176.870 0.174 0.000 1.156 267 L CA -0.493 54.334 54.840 -0.023 0.000 0.946 267 L CB -0.647 41.288 42.059 -0.208 0.000 1.216 267 L HN 0.158 nan 8.230 nan 0.000 0.493 268 H N -0.883 118.221 119.070 0.056 0.000 3.092 268 H HA -0.130 4.426 4.556 0.000 0.000 0.332 268 H C 0.784 176.096 175.328 -0.027 0.000 1.029 268 H CA 1.080 57.127 56.048 -0.001 0.000 1.376 268 H CB 0.419 30.184 29.762 0.005 0.000 1.329 268 H HN 0.056 nan 8.280 nan 0.000 0.598 269 Y N 1.051 121.145 120.300 -0.344 0.000 2.153 269 Y HA -0.155 4.395 4.550 0.000 0.000 0.289 269 Y C 1.362 176.624 175.900 -1.062 0.000 1.127 269 Y CA 1.009 58.805 58.100 -0.506 0.000 1.131 269 Y CB 0.216 38.483 38.460 -0.321 0.000 0.995 269 Y HN 0.626 nan 8.280 nan 0.000 0.505 270 D N 0.673 120.646 120.400 -0.712 0.000 2.346 270 D HA 0.021 4.661 4.640 0.000 0.000 0.260 270 D C -1.999 174.132 176.300 -0.282 0.000 1.252 270 D CA -1.870 51.661 54.000 -0.781 0.000 0.895 270 D CB 1.182 41.832 40.800 -0.251 0.000 1.097 270 D HN 0.050 nan 8.370 nan 0.000 0.489 271 P HA -0.112 nan 4.420 nan 0.000 0.219 271 P C 0.831 178.133 177.300 0.004 0.000 1.146 271 P CA 0.757 63.816 63.100 -0.068 0.000 0.808 271 P CB 0.307 32.000 31.700 -0.011 0.000 0.779 272 N N -0.687 118.025 118.700 0.019 0.000 2.331 272 N HA -0.075 4.665 4.740 0.000 0.000 0.180 272 N C 1.175 176.705 175.510 0.033 0.000 1.019 272 N CA 1.004 54.078 53.050 0.040 0.000 0.881 272 N CB -0.137 38.388 38.487 0.064 0.000 0.972 272 N HN 0.187 nan 8.380 nan 0.000 0.435 273 K N 0.556 120.982 120.400 0.045 0.000 2.358 273 K HA 0.118 4.438 4.320 0.000 0.000 0.200 273 K C 0.450 176.970 176.600 -0.134 0.000 1.030 273 K CA -0.228 56.045 56.287 -0.023 0.000 1.097 273 K CB 0.912 33.423 32.500 0.019 0.000 0.862 273 K HN 0.117 nan 8.250 nan 0.000 0.534 274 R N 1.756 122.267 120.500 0.019 0.000 2.489 274 R HA 0.147 4.487 4.340 0.000 0.000 0.287 274 R C 0.081 176.394 176.300 0.022 0.000 1.053 274 R CA -0.148 55.982 56.100 0.050 0.000 1.036 274 R CB 0.220 30.598 30.300 0.131 0.000 0.966 274 R HN 0.050 nan 8.270 nan 0.000 0.432 275 I N 3.829 124.411 120.570 0.019 0.000 2.845 275 I HA -0.125 4.045 4.170 0.000 0.000 0.296 275 I C 0.276 176.443 176.117 0.083 0.000 1.216 275 I CA 0.674 62.001 61.300 0.045 0.000 1.438 275 I CB 0.643 38.680 38.000 0.062 0.000 1.342 275 I HN 0.826 nan 8.210 nan 0.000 0.577 276 S N 5.845 121.597 115.700 0.087 0.000 2.632 276 S HA 0.465 4.935 4.470 0.000 0.000 0.267 276 S C 1.015 175.689 174.600 0.124 0.000 1.276 276 S CA -0.249 58.021 58.200 0.118 0.000 0.998 276 S CB 1.668 64.934 63.200 0.110 0.000 0.953 276 S HN 0.799 nan 8.310 nan 0.000 0.547 277 A N 1.214 124.118 122.820 0.140 0.000 1.898 277 A HA -0.050 4.270 4.320 0.000 0.000 0.216 277 A C 2.173 179.792 177.584 0.058 0.000 1.181 277 A CA 1.640 53.722 52.037 0.075 0.000 0.620 277 A CB -0.949 18.061 19.000 0.016 0.000 0.819 277 A HN 0.928 nan 8.150 nan 0.000 0.442 278 K N -0.434 120.014 120.400 0.080 0.000 2.044 278 K HA -0.163 4.157 4.320 0.000 0.000 0.210 278 K C 2.114 178.766 176.600 0.088 0.000 1.049 278 K CA 1.446 57.776 56.287 0.072 0.000 0.927 278 K CB -0.295 32.255 32.500 0.083 0.000 0.713 278 K HN 0.417 nan 8.250 nan 0.000 0.443 279 A N 0.373 123.255 122.820 0.103 0.000 2.014 279 A HA 0.024 4.344 4.320 0.000 0.000 0.218 279 A C 2.166 179.856 177.584 0.176 0.000 1.163 279 A CA 1.446 53.555 52.037 0.119 0.000 0.652 279 A CB -0.454 18.606 19.000 0.099 0.000 0.808 279 A HN 0.432 nan 8.150 nan 0.000 0.449 280 A N -0.101 122.829 122.820 0.183 0.000 1.969 280 A HA 0.020 4.340 4.320 0.000 0.000 0.218 280 A C 2.031 179.857 177.584 0.403 0.000 1.169 280 A CA 1.251 53.453 52.037 0.276 0.000 0.635 280 A CB -0.534 18.593 19.000 0.212 0.000 0.810 280 A HN 0.457 nan 8.150 nan 0.000 0.445 281 L N -0.919 120.438 121.223 0.222 0.000 2.265 281 L HA -0.172 4.168 4.340 0.000 0.000 0.215 281 L C 2.851 179.930 176.870 0.348 0.000 1.117 281 L CA 0.877 55.826 54.840 0.181 0.000 0.782 281 L CB -0.314 41.735 42.059 -0.017 0.000 0.914 281 L HN 0.449 nan 8.230 nan 0.000 0.441 282 A N -2.099 120.894 122.820 0.289 0.000 2.072 282 A HA -0.096 4.224 4.320 0.000 0.000 0.216 282 A C 1.145 178.897 177.584 0.280 0.000 1.156 282 A CA 0.034 52.217 52.037 0.243 0.000 0.701 282 A CB -0.501 18.592 19.000 0.154 0.000 0.816 282 A HN 0.326 nan 8.150 nan 0.000 0.458 283 H N 0.802 120.032 119.070 0.268 0.000 3.115 283 H HA -0.005 4.551 4.556 0.000 0.000 0.324 283 H C -1.584 173.856 175.328 0.186 0.000 1.007 283 H CA -0.678 55.496 56.048 0.209 0.000 1.385 283 H CB 0.792 30.678 29.762 0.206 0.000 1.351 283 H HN 0.015 nan 8.280 nan 0.000 0.592 284 P HA -0.233 nan 4.420 nan 0.000 0.219 284 P C 1.407 178.828 177.300 0.201 0.000 1.149 284 P CA 1.178 64.316 63.100 0.064 0.000 0.835 284 P CB -0.234 31.422 31.700 -0.073 0.000 0.778 285 F N -0.792 119.288 119.950 0.216 0.000 2.202 285 F HA -0.124 4.403 4.527 0.000 0.000 0.301 285 F C 1.385 176.977 175.800 -0.346 0.000 1.082 285 F CA 1.347 59.240 58.000 -0.179 0.000 1.313 285 F CB -0.572 38.114 39.000 -0.524 0.000 1.024 285 F HN -0.187 nan 8.300 nan 0.000 0.495 286 F N -0.039 119.911 119.950 -0.000 0.000 2.645 286 F HA 0.256 4.783 4.527 0.000 0.000 0.300 286 F C 2.210 177.878 175.800 -0.220 0.000 1.115 286 F CA 0.541 58.403 58.000 -0.231 0.000 1.355 286 F CB -1.519 37.415 39.000 -0.110 0.000 1.026 286 F HN 0.055 nan 8.300 nan 0.000 0.536 287 Q N 0.608 120.398 119.800 -0.016 0.000 2.226 287 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 287 Q C 0.923 176.873 176.000 -0.083 0.000 0.975 287 Q CA 1.910 57.697 55.803 -0.026 0.000 0.866 287 Q CB -0.808 27.921 28.738 -0.014 0.000 0.915 287 Q HN 0.521 nan 8.270 nan 0.000 0.440 288 D N -1.829 118.487 120.400 -0.139 0.000 2.720 288 D HA 0.252 4.892 4.640 0.000 0.000 0.285 288 D C -0.234 175.952 176.300 -0.191 0.000 1.359 288 D CA -0.342 53.571 54.000 -0.145 0.000 0.818 288 D CB -0.409 40.318 40.800 -0.121 0.000 1.108 288 D HN 0.279 nan 8.370 nan 0.000 0.474 289 V N 1.506 121.269 119.914 -0.251 0.000 2.655 289 V HA 0.423 4.543 4.120 0.000 0.000 0.300 289 V C 0.355 176.317 176.094 -0.220 0.000 1.044 289 V CA 0.722 62.847 62.300 -0.291 0.000 1.095 289 V CB 0.788 32.294 31.823 -0.528 0.000 0.952 289 V HN 0.580 nan 8.190 nan 0.000 0.485 290 T N 3.373 117.833 114.554 -0.157 0.000 2.807 290 T HA 0.489 4.839 4.350 0.000 0.000 0.277 290 T C -0.410 174.247 174.700 -0.072 0.000 1.006 290 T CA -0.855 61.183 62.100 -0.104 0.000 1.006 290 T CB 1.540 70.358 68.868 -0.082 0.000 1.274 290 T HN 0.660 nan 8.240 nan 0.000 0.569 291 K N 1.959 122.331 120.400 -0.046 0.000 2.606 291 K HA 0.405 4.725 4.320 0.000 0.000 0.196 291 K C -2.604 173.973 176.600 -0.039 0.000 1.048 291 K CA -1.747 54.524 56.287 -0.026 0.000 1.017 291 K CB 0.222 32.724 32.500 0.004 0.000 1.413 291 K HN 0.423 nan 8.250 nan 0.000 0.568 292 P HA 0.039 nan 4.420 nan 0.000 0.274 292 P C -0.634 176.629 177.300 -0.062 0.000 1.231 292 P CA -0.667 62.395 63.100 -0.064 0.000 0.790 292 P CB 0.900 32.553 31.700 -0.079 0.000 0.951 293 V N 0.055 119.945 119.914 -0.041 0.000 2.546 293 V HA 0.545 4.665 4.120 0.000 0.000 0.284 293 V C -1.945 174.134 176.094 -0.025 0.000 1.050 293 V CA -1.690 60.590 62.300 -0.034 0.000 0.981 293 V CB 0.321 32.128 31.823 -0.026 0.000 0.990 293 V HN 0.500 nan 8.190 nan 0.000 0.474 294 P HA 0.401 nan 4.420 nan 0.000 0.281 294 P C -0.444 176.880 177.300 0.040 0.000 1.264 294 P CA 0.129 63.244 63.100 0.026 0.000 0.824 294 P CB 0.678 32.313 31.700 -0.108 0.000 1.092 295 H N -0.865 118.285 119.070 0.133 0.000 2.741 295 H HA 0.628 5.184 4.556 0.000 0.000 0.282 295 H C 0.071 175.499 175.328 0.166 0.000 1.122 295 H CA -0.231 55.882 56.048 0.108 0.000 1.293 295 H CB -0.074 29.747 29.762 0.098 0.000 1.415 295 H HN 0.715 nan 8.280 nan 0.000 0.472 296 L N 0.000 121.265 121.223 0.070 0.000 2.949 296 L HA 0.000 4.340 4.340 0.000 0.000 0.249 296 L CA 0.000 54.903 54.840 0.105 0.000 0.813 296 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502