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 3la3_1_B DATA FIRST_RESID 25 DATA SEQUENCE VETFERNKTI FFPGDPAERV YFLLKGAVKL SRVYEAGEEI TVALLRENSV DATA SEQUENCE FGVLSLLTGN KSDRFYHAVA FTPVELLSAP IEQVEQALKE NPELSMLMLR DATA SEQUENCE GLSSRILQTE MMIETLAHRD MGSRLVSFLL ILCRDFGVPC ADGITIDLKL DATA SEQUENCE SHQAIAEAIG STRVTVTRLL GDLREKKMIS IHKKKITVHK PVTLSRQ 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 25 V HA 0.000 nan 4.120 nan 0.000 0.244 25 V C 0.000 176.137 176.094 0.072 0.000 1.182 25 V CA 0.000 62.348 62.300 0.079 0.000 1.235 25 V CB 0.000 31.864 31.823 0.068 0.000 1.184 26 E N 3.668 123.936 120.200 0.114 0.000 2.222 26 E HA 0.799 5.153 4.350 0.007 0.000 0.267 26 E C -0.484 176.157 176.600 0.068 0.000 0.963 26 E CA -0.747 55.687 56.400 0.056 0.000 0.837 26 E CB 2.311 32.068 29.700 0.095 0.000 1.183 26 E HN 0.799 nan 8.360 nan 0.000 0.403 27 T N -1.208 113.290 114.554 -0.094 0.000 2.908 27 T HA 0.680 5.034 4.350 0.007 0.000 0.290 27 T C -0.859 173.696 174.700 -0.242 0.000 1.034 27 T CA -0.763 61.324 62.100 -0.021 0.000 1.010 27 T CB 0.577 69.434 68.868 -0.018 0.000 1.068 27 T HN 0.329 nan 8.240 nan 0.000 0.481 28 F N 0.383 120.346 119.950 0.023 0.000 2.547 28 F HA 0.435 4.966 4.527 0.006 0.000 0.316 28 F C 0.563 176.356 175.800 -0.012 0.000 1.121 28 F CA -1.041 56.962 58.000 0.004 0.000 0.911 28 F CB 2.106 41.099 39.000 -0.011 0.000 1.179 28 F HN 0.641 nan 8.300 nan 0.000 0.443 29 E N 1.599 121.870 120.200 0.120 0.000 2.404 29 E HA 0.103 4.457 4.350 0.007 0.000 0.261 29 E C 0.092 176.719 176.600 0.046 0.000 1.074 29 E CA -0.553 55.883 56.400 0.059 0.000 0.917 29 E CB 0.644 30.361 29.700 0.029 0.000 0.965 29 E HN 0.448 nan 8.360 nan 0.000 0.433 30 R N 2.039 122.534 120.500 -0.009 0.000 2.494 30 R HA -0.185 4.159 4.340 0.007 0.000 0.291 30 R C -0.202 176.061 176.300 -0.062 0.000 0.953 30 R CA 0.595 56.656 56.100 -0.065 0.000 1.098 30 R CB -0.041 30.195 30.300 -0.106 0.000 0.911 30 R HN 0.595 nan 8.270 nan 0.000 0.407 31 N N 0.837 119.483 118.700 -0.089 0.000 2.965 31 N HA -0.167 4.576 4.740 0.007 0.000 0.232 31 N C -1.087 174.407 175.510 -0.026 0.000 0.913 31 N CA 1.187 54.194 53.050 -0.071 0.000 0.981 31 N CB -0.570 37.880 38.487 -0.062 0.000 1.077 31 N HN 0.544 nan 8.380 nan 0.000 0.589 32 K N 1.376 121.781 120.400 0.008 0.000 2.295 32 K HA 0.264 4.588 4.320 0.007 0.000 0.270 32 K C 0.309 176.877 176.600 -0.054 0.000 1.011 32 K CA 0.236 56.561 56.287 0.062 0.000 0.953 32 K CB 0.398 33.019 32.500 0.200 0.000 0.956 32 K HN 0.012 nan 8.250 nan 0.000 0.477 33 T N 3.436 117.944 114.554 -0.077 0.000 2.780 33 T HA 0.249 4.603 4.350 0.007 0.000 0.294 33 T C 1.844 176.336 174.700 -0.347 0.000 0.949 33 T CA -0.272 61.627 62.100 -0.335 0.000 1.074 33 T CB 0.405 68.897 68.868 -0.627 0.000 0.910 33 T HN 0.367 nan 8.240 nan 0.000 0.501 34 I N 2.276 122.476 120.570 -0.617 0.000 2.400 34 I HA 0.157 4.331 4.170 0.007 0.000 0.248 34 I C 0.152 176.093 176.117 -0.293 0.000 1.109 34 I CA 0.695 61.584 61.300 -0.685 0.000 1.425 34 I CB 0.184 37.597 38.000 -0.978 0.000 1.094 34 I HN 0.598 nan 8.210 nan 0.000 0.425 35 F N -1.785 117.991 119.950 -0.289 0.000 2.654 35 F HA 0.607 5.138 4.527 0.006 0.000 0.308 35 F C -1.366 174.360 175.800 -0.123 0.000 1.108 35 F CA -1.966 55.957 58.000 -0.130 0.000 0.957 35 F CB 0.385 39.379 39.000 -0.009 0.000 1.309 35 F HN -0.348 nan 8.300 nan 0.000 0.446 36 F N 1.603 121.790 119.950 0.395 0.000 2.458 36 F HA 0.716 5.246 4.527 0.005 0.000 0.330 36 F C -2.214 173.720 175.800 0.223 0.000 1.082 36 F CA -2.639 55.504 58.000 0.239 0.000 0.995 36 F CB 1.495 40.552 39.000 0.095 0.000 1.170 36 F HN 0.224 nan 8.300 nan 0.000 0.478 37 P HA 0.140 nan 4.420 nan 0.000 0.264 37 P C 0.580 177.981 177.300 0.169 0.000 1.183 37 P CA 1.123 64.360 63.100 0.228 0.000 0.763 37 P CB 0.425 32.227 31.700 0.171 0.000 0.807 38 G N 1.571 110.437 108.800 0.110 0.000 2.175 38 G HA2 -0.186 3.778 3.960 0.007 0.000 0.244 38 G HA3 -0.186 3.778 3.960 0.007 0.000 0.244 38 G C -0.183 174.760 174.900 0.073 0.000 0.982 38 G CA -0.290 44.855 45.100 0.076 0.000 0.641 38 G HN 0.505 nan 8.290 nan 0.000 0.527 39 D N 1.922 122.384 120.400 0.104 0.000 2.304 39 D HA 0.491 5.135 4.640 0.007 0.000 0.250 39 D C -2.055 174.251 176.300 0.010 0.000 1.107 39 D CA -1.336 52.720 54.000 0.093 0.000 0.885 39 D CB 0.965 41.865 40.800 0.166 0.000 1.192 39 D HN 0.073 nan 8.370 nan 0.000 0.436 40 P HA 0.060 nan 4.420 nan 0.000 0.265 40 P C -0.809 176.448 177.300 -0.072 0.000 1.187 40 P CA -0.012 63.074 63.100 -0.023 0.000 0.766 40 P CB 0.492 32.190 31.700 -0.003 0.000 0.820 41 A N 3.395 126.151 122.820 -0.107 0.000 2.922 41 A HA 0.107 4.431 4.320 0.007 0.000 0.298 41 A C 1.014 178.530 177.584 -0.114 0.000 1.588 41 A CA 0.098 52.037 52.037 -0.165 0.000 1.288 41 A CB -0.889 18.001 19.000 -0.184 0.000 1.130 41 A HN 0.556 nan 8.150 nan 0.000 0.557 42 E N 0.727 120.870 120.200 -0.094 0.000 2.389 42 E HA 0.051 4.405 4.350 0.007 0.000 0.199 42 E C 0.426 176.954 176.600 -0.119 0.000 0.978 42 E CA 0.357 56.710 56.400 -0.079 0.000 0.912 42 E CB 0.403 30.077 29.700 -0.044 0.000 0.907 42 E HN 0.718 nan 8.360 nan 0.000 0.494 43 R N 0.263 120.656 120.500 -0.179 0.000 2.854 43 R HA 0.545 4.889 4.340 0.007 0.000 0.271 43 R C -0.750 175.306 176.300 -0.406 0.000 0.996 43 R CA -0.818 55.076 56.100 -0.342 0.000 0.961 43 R CB 2.079 32.042 30.300 -0.561 0.000 1.182 43 R HN -0.175 nan 8.270 nan 0.000 0.479 44 V N 1.359 121.025 119.914 -0.414 0.000 2.732 44 V HA 0.455 4.579 4.120 0.007 0.000 0.310 44 V C -0.938 174.834 176.094 -0.537 0.000 1.053 44 V CA -0.703 61.407 62.300 -0.317 0.000 0.957 44 V CB 1.136 32.874 31.823 -0.142 0.000 1.018 44 V HN 0.565 nan 8.190 nan 0.000 0.452 45 Y N 1.923 122.037 120.300 -0.311 0.000 2.499 45 Y HA 0.656 5.211 4.550 0.008 0.000 0.347 45 Y C -0.770 174.994 175.900 -0.227 0.000 0.987 45 Y CA -0.759 57.073 58.100 -0.446 0.000 1.044 45 Y CB 2.204 39.924 38.460 -1.233 0.000 1.245 45 Y HN 0.572 nan 8.280 nan 0.000 0.461 46 F N 3.703 123.644 119.950 -0.014 0.000 2.539 46 F HA 0.507 5.038 4.527 0.007 0.000 0.328 46 F C -1.554 174.360 175.800 0.190 0.000 1.148 46 F CA -1.109 56.944 58.000 0.088 0.000 0.940 46 F CB 0.925 39.956 39.000 0.052 0.000 1.194 46 F HN 0.398 nan 8.300 nan 0.000 0.438 47 L N 7.412 128.524 121.223 -0.185 0.000 2.313 47 L HA 0.352 4.696 4.340 0.007 0.000 0.282 47 L C -0.346 176.426 176.870 -0.163 0.000 1.092 47 L CA 0.417 55.245 54.840 -0.021 0.000 0.831 47 L CB 0.736 42.809 42.059 0.024 0.000 1.159 47 L HN 0.875 nan 8.230 nan 0.000 0.442 48 L N 3.395 124.656 121.223 0.064 0.000 2.221 48 L HA 0.270 4.614 4.340 0.007 0.000 0.202 48 L C 0.386 177.300 176.870 0.074 0.000 1.074 48 L CA 0.427 55.337 54.840 0.116 0.000 0.795 48 L CB -0.184 41.986 42.059 0.186 0.000 0.960 48 L HN 0.463 nan 8.230 nan 0.000 0.458 49 K N -0.056 120.392 120.400 0.080 0.000 2.501 49 K HA 0.622 4.945 4.320 0.007 0.000 0.252 49 K C -0.295 176.351 176.600 0.077 0.000 0.934 49 K CA 0.251 56.583 56.287 0.074 0.000 0.797 49 K CB 1.899 34.445 32.500 0.078 0.000 1.270 49 K HN 0.172 nan 8.250 nan 0.000 0.431 50 G N 0.995 109.847 108.800 0.086 0.000 2.582 50 G HA2 0.181 4.145 3.960 0.007 0.000 0.222 50 G HA3 0.181 4.145 3.960 0.007 0.000 0.222 50 G C -1.338 173.639 174.900 0.128 0.000 1.311 50 G CA -0.390 44.766 45.100 0.094 0.000 0.915 50 G HN 0.793 nan 8.290 nan 0.000 0.528 51 A N -1.322 121.559 122.820 0.102 0.000 2.365 51 A HA 0.868 5.192 4.320 0.007 0.000 0.318 51 A C -0.376 177.193 177.584 -0.024 0.000 1.091 51 A CA -0.124 51.975 52.037 0.104 0.000 0.763 51 A CB 2.159 21.169 19.000 0.017 0.000 1.248 51 A HN 1.907 nan 8.150 nan 0.000 0.442 52 V N 2.114 121.926 119.914 -0.169 0.000 2.495 52 V HA 0.424 4.548 4.120 0.007 0.000 0.298 52 V C 0.046 175.906 176.094 -0.388 0.000 1.031 52 V CA -0.672 61.416 62.300 -0.355 0.000 0.871 52 V CB 1.775 33.183 31.823 -0.692 0.000 0.988 52 V HN 0.908 nan 8.190 nan 0.000 0.432 53 K N 4.982 125.165 120.400 -0.362 0.000 2.240 53 K HA 0.624 4.948 4.320 0.007 0.000 0.271 53 K C -1.169 175.179 176.600 -0.420 0.000 1.018 53 K CA -0.506 55.561 56.287 -0.367 0.000 0.874 53 K CB 0.813 33.155 32.500 -0.263 0.000 1.098 53 K HN 0.603 nan 8.250 nan 0.000 0.458 54 L N 3.631 124.632 121.223 -0.369 0.000 2.289 54 L HA 0.424 4.768 4.340 0.007 0.000 0.285 54 L C -0.184 176.519 176.870 -0.279 0.000 1.049 54 L CA -0.553 54.099 54.840 -0.314 0.000 0.804 54 L CB 1.603 43.505 42.059 -0.263 0.000 1.195 54 L HN 0.777 nan 8.230 nan 0.000 0.428 55 S N 1.777 117.367 115.700 -0.184 0.000 2.579 55 S HA 0.708 5.182 4.470 0.007 0.000 0.272 55 S C -0.966 173.667 174.600 0.055 0.000 1.141 55 S CA -1.107 57.029 58.200 -0.108 0.000 0.843 55 S CB 2.407 65.598 63.200 -0.015 0.000 1.122 55 S HN 0.569 nan 8.310 nan 0.000 0.468 56 R N 0.810 121.348 120.500 0.064 0.000 2.368 56 R HA 0.711 5.055 4.340 0.007 0.000 0.302 56 R C -1.465 174.828 176.300 -0.012 0.000 1.002 56 R CA -0.441 55.742 56.100 0.138 0.000 0.929 56 R CB 0.964 31.321 30.300 0.096 0.000 1.073 56 R HN 0.631 nan 8.270 nan 0.000 0.464 57 V N 5.857 125.720 119.914 -0.086 0.000 2.459 57 V HA 0.422 4.546 4.120 0.007 0.000 0.295 57 V C -0.777 175.180 176.094 -0.227 0.000 1.029 57 V CA -0.631 61.639 62.300 -0.050 0.000 0.874 57 V CB 1.092 32.935 31.823 0.033 0.000 0.985 57 V HN 0.685 nan 8.190 nan 0.000 0.438 58 Y N 1.120 121.464 120.300 0.075 0.000 2.488 58 Y HA 0.278 4.830 4.550 0.003 0.000 0.325 58 Y C 1.542 177.466 175.900 0.039 0.000 1.204 58 Y CA -0.531 57.602 58.100 0.055 0.000 1.229 58 Y CB 1.073 39.559 38.460 0.045 0.000 1.274 58 Y HN 0.731 nan 8.280 nan 0.000 0.493 59 E N 0.950 121.270 120.200 0.200 0.000 2.187 59 E HA -0.254 4.100 4.350 0.007 0.000 0.199 59 E C 1.305 177.957 176.600 0.086 0.000 1.004 59 E CA 1.620 58.083 56.400 0.105 0.000 0.813 59 E CB -0.060 29.693 29.700 0.088 0.000 0.736 59 E HN 0.736 nan 8.360 nan 0.000 0.468 60 A N -0.904 121.980 122.820 0.106 0.000 2.348 60 A HA 0.418 4.742 4.320 0.007 0.000 0.224 60 A C 1.530 179.158 177.584 0.073 0.000 1.227 60 A CA 0.685 52.764 52.037 0.071 0.000 0.885 60 A CB 0.191 19.224 19.000 0.055 0.000 0.933 60 A HN 0.462 nan 8.150 nan 0.000 0.506 61 G N 0.090 108.948 108.800 0.098 0.000 2.213 61 G HA2 -0.218 3.746 3.960 0.007 0.000 0.226 61 G HA3 -0.218 3.746 3.960 0.007 0.000 0.226 61 G C 0.031 175.002 174.900 0.118 0.000 0.992 61 G CA 0.036 45.190 45.100 0.090 0.000 0.632 61 G HN 0.760 nan 8.290 nan 0.000 0.511 62 E N 1.620 121.905 120.200 0.142 0.000 2.398 62 E HA 0.402 4.756 4.350 0.007 0.000 0.263 62 E C -0.297 176.447 176.600 0.241 0.000 1.046 62 E CA 0.265 56.757 56.400 0.154 0.000 0.908 62 E CB 0.990 30.751 29.700 0.102 0.000 0.963 62 E HN 0.592 nan 8.360 nan 0.000 0.431 63 E N 1.563 121.878 120.200 0.191 0.000 2.266 63 E HA 0.465 4.819 4.350 0.007 0.000 0.268 63 E C -0.484 176.213 176.600 0.161 0.000 0.879 63 E CA -1.058 55.458 56.400 0.193 0.000 0.762 63 E CB 1.800 31.595 29.700 0.158 0.000 1.199 63 E HN 0.327 nan 8.360 nan 0.000 0.422 64 I N 1.963 122.633 120.570 0.167 0.000 2.406 64 I HA 0.169 4.343 4.170 0.007 0.000 0.290 64 I C 0.105 176.218 176.117 -0.007 0.000 0.999 64 I CA -0.674 60.684 61.300 0.096 0.000 1.124 64 I CB 1.602 39.714 38.000 0.187 0.000 1.289 64 I HN 0.395 nan 8.210 nan 0.000 0.441 65 T N 6.029 120.540 114.554 -0.073 0.000 2.814 65 T HA 0.230 4.584 4.350 0.007 0.000 0.297 65 T C 1.335 175.934 174.700 -0.168 0.000 0.956 65 T CA -0.308 61.707 62.100 -0.143 0.000 1.123 65 T CB 1.045 69.808 68.868 -0.174 0.000 0.902 65 T HN 0.533 nan 8.240 nan 0.000 0.528 66 V N 0.132 119.900 119.914 -0.243 0.000 3.643 66 V HA 0.767 4.891 4.120 0.007 0.000 0.280 66 V C 0.446 176.425 176.094 -0.191 0.000 1.351 66 V CA 0.188 62.340 62.300 -0.246 0.000 1.073 66 V CB -0.725 30.832 31.823 -0.443 0.000 0.863 66 V HN 0.999 nan 8.190 nan 0.000 0.436 67 A N 0.082 122.785 122.820 -0.195 0.000 2.583 67 A HA 0.679 5.003 4.320 0.007 0.000 0.298 67 A C -1.589 175.885 177.584 -0.184 0.000 1.055 67 A CA -0.365 51.584 52.037 -0.147 0.000 0.714 67 A CB 1.210 20.130 19.000 -0.134 0.000 1.277 67 A HN 0.232 nan 8.150 nan 0.000 0.406 68 L N 3.061 124.211 121.223 -0.121 0.000 2.316 68 L HA 0.488 4.832 4.340 0.007 0.000 0.280 68 L C -0.998 175.856 176.870 -0.028 0.000 1.006 68 L CA -0.547 54.205 54.840 -0.148 0.000 0.836 68 L CB 1.121 43.102 42.059 -0.129 0.000 1.221 68 L HN 0.711 nan 8.230 nan 0.000 0.418 69 L N 4.806 125.969 121.223 -0.099 0.000 2.334 69 L HA 0.521 4.865 4.340 0.007 0.000 0.277 69 L C 0.367 177.255 176.870 0.031 0.000 1.075 69 L CA -0.552 54.228 54.840 -0.100 0.000 0.804 69 L CB 1.326 43.221 42.059 -0.274 0.000 1.174 69 L HN 0.634 nan 8.230 nan 0.000 0.438 70 R N 1.295 121.729 120.500 -0.110 0.000 2.797 70 R HA 0.487 4.830 4.340 0.007 0.000 0.251 70 R C -0.733 175.473 176.300 -0.156 0.000 1.107 70 R CA -0.953 55.009 56.100 -0.230 0.000 1.084 70 R CB 0.961 30.882 30.300 -0.632 0.000 1.205 70 R HN 0.477 nan 8.270 nan 0.000 0.515 71 E N 1.297 121.420 120.200 -0.129 0.000 2.442 71 E HA -0.060 4.294 4.350 0.007 0.000 0.262 71 E C -0.417 176.079 176.600 -0.174 0.000 1.004 71 E CA 0.049 56.385 56.400 -0.107 0.000 0.928 71 E CB 0.124 29.799 29.700 -0.042 0.000 0.937 71 E HN 0.625 nan 8.360 nan 0.000 0.446 72 N N 0.469 118.980 118.700 -0.315 0.000 2.862 72 N HA -0.132 4.612 4.740 0.007 0.000 0.248 72 N C -1.309 173.903 175.510 -0.497 0.000 1.116 72 N CA 0.782 53.558 53.050 -0.456 0.000 0.727 72 N CB -1.289 37.181 38.487 -0.028 0.000 1.083 72 N HN 0.296 nan 8.380 nan 0.000 0.555 73 S N 0.040 115.438 115.700 -0.502 0.000 2.451 73 S HA 0.542 5.016 4.470 0.007 0.000 0.301 73 S C 0.726 175.257 174.600 -0.115 0.000 1.116 73 S CA -0.732 57.350 58.200 -0.196 0.000 1.093 73 S CB 2.800 65.958 63.200 -0.070 0.000 1.017 73 S HN 0.098 nan 8.310 nan 0.000 0.482 74 V N 4.544 124.526 119.914 0.113 0.000 2.715 74 V HA 0.470 4.594 4.120 0.007 0.000 0.299 74 V C -0.154 176.121 176.094 0.303 0.000 1.054 74 V CA 0.141 62.582 62.300 0.236 0.000 1.077 74 V CB -0.447 31.519 31.823 0.237 0.000 0.972 74 V HN 0.825 nan 8.190 nan 0.000 0.484 75 F N 0.252 120.295 119.950 0.156 0.000 2.745 75 F HA 0.808 5.339 4.527 0.007 0.000 0.316 75 F C 0.449 176.424 175.800 0.291 0.000 1.155 75 F CA -0.456 57.642 58.000 0.163 0.000 0.937 75 F CB 1.469 40.518 39.000 0.082 0.000 1.361 75 F HN 0.851 nan 8.300 nan 0.000 0.472 76 G N 0.600 109.671 108.800 0.451 0.000 2.149 76 G HA2 -0.139 3.825 3.960 0.007 0.000 0.235 76 G HA3 -0.139 3.825 3.960 0.007 0.000 0.235 76 G C 0.359 175.318 174.900 0.099 0.000 1.018 76 G CA 0.414 45.691 45.100 0.295 0.000 0.728 76 G HN 1.960 nan 8.290 nan 0.000 0.508 77 V N -1.957 118.030 119.914 0.121 0.000 3.305 77 V HA 0.178 4.302 4.120 0.007 0.000 0.269 77 V C 2.461 178.568 176.094 0.021 0.000 1.157 77 V CA 1.747 64.088 62.300 0.068 0.000 1.157 77 V CB -0.226 31.654 31.823 0.096 0.000 0.772 77 V HN 0.703 nan 8.190 nan 0.000 0.498 78 L N 2.556 123.763 121.223 -0.027 0.000 2.187 78 L HA -0.115 4.229 4.340 0.007 0.000 0.213 78 L C 2.624 179.459 176.870 -0.058 0.000 1.100 78 L CA 2.415 57.216 54.840 -0.064 0.000 0.765 78 L CB -0.723 41.208 42.059 -0.214 0.000 0.904 78 L HN 0.663 nan 8.230 nan 0.000 0.437 79 S N -1.940 113.715 115.700 -0.075 0.000 2.522 79 S HA -0.024 4.450 4.470 0.007 0.000 0.227 79 S C 1.838 176.413 174.600 -0.043 0.000 0.986 79 S CA 0.585 58.742 58.200 -0.072 0.000 0.929 79 S CB -0.609 62.532 63.200 -0.100 0.000 0.769 79 S HN 0.525 nan 8.310 nan 0.000 0.529 80 L N -0.175 121.034 121.223 -0.024 0.000 2.179 80 L HA 0.086 4.430 4.340 0.007 0.000 0.208 80 L C 2.221 179.090 176.870 -0.001 0.000 1.096 80 L CA 0.411 55.245 54.840 -0.011 0.000 0.779 80 L CB -0.470 41.592 42.059 0.004 0.000 0.922 80 L HN 0.288 nan 8.230 nan 0.000 0.443 81 L N -0.323 120.904 121.223 0.006 0.000 2.005 81 L HA -0.144 4.200 4.340 0.007 0.000 0.207 81 L C 2.467 179.340 176.870 0.005 0.000 1.072 81 L CA 2.426 57.275 54.840 0.014 0.000 0.744 81 L CB -0.687 41.391 42.059 0.031 0.000 0.895 81 L HN 0.413 nan 8.230 nan 0.000 0.433 82 T N -4.946 109.606 114.554 -0.003 0.000 3.004 82 T HA 0.466 4.820 4.350 0.007 0.000 0.266 82 T C 1.079 175.767 174.700 -0.019 0.000 0.986 82 T CA 0.321 62.417 62.100 -0.006 0.000 0.902 82 T CB 0.042 68.912 68.868 0.003 0.000 1.118 82 T HN 0.445 nan 8.240 nan 0.000 0.522 83 G N 3.264 112.045 108.800 -0.032 0.000 2.591 83 G HA2 -0.396 3.568 3.960 0.007 0.000 0.278 83 G HA3 -0.396 3.568 3.960 0.007 0.000 0.278 83 G C 0.496 175.370 174.900 -0.044 0.000 1.293 83 G CA 0.362 45.438 45.100 -0.041 0.000 0.930 83 G HN 0.825 nan 8.290 nan 0.000 0.562 84 N N 0.568 119.245 118.700 -0.039 0.000 2.571 84 N HA -0.018 4.726 4.740 0.007 0.000 0.189 84 N C 1.621 177.118 175.510 -0.022 0.000 1.154 84 N CA 1.632 54.662 53.050 -0.034 0.000 0.907 84 N CB 0.009 38.480 38.487 -0.026 0.000 0.977 84 N HN 0.563 nan 8.380 nan 0.000 0.449 85 K N 0.404 120.793 120.400 -0.017 0.000 2.113 85 K HA -0.058 4.266 4.320 0.007 0.000 0.208 85 K C 0.935 177.533 176.600 -0.004 0.000 1.047 85 K CA 1.161 57.443 56.287 -0.008 0.000 0.928 85 K CB -0.450 32.047 32.500 -0.006 0.000 0.716 85 K HN 0.573 nan 8.250 nan 0.000 0.446 86 S N 0.155 115.851 115.700 -0.006 0.000 2.759 86 S HA 0.456 4.930 4.470 0.007 0.000 0.310 86 S C -0.602 173.990 174.600 -0.013 0.000 1.123 86 S CA -1.051 57.153 58.200 0.006 0.000 0.959 86 S CB 2.059 65.277 63.200 0.031 0.000 1.172 86 S HN -0.078 nan 8.310 nan 0.000 0.539 87 D N 0.483 120.887 120.400 0.007 0.000 2.269 87 D HA 0.416 5.060 4.640 0.007 0.000 0.244 87 D C -0.275 175.981 176.300 -0.074 0.000 0.992 87 D CA -0.616 53.374 54.000 -0.017 0.000 0.894 87 D CB 0.947 41.762 40.800 0.025 0.000 1.248 87 D HN 0.331 nan 8.370 nan 0.000 0.468 88 R N 1.116 121.519 120.500 -0.161 0.000 2.623 88 R HA 0.111 4.455 4.340 0.007 0.000 0.271 88 R C 0.574 176.772 176.300 -0.170 0.000 1.043 88 R CA 0.168 56.077 56.100 -0.318 0.000 1.083 88 R CB -0.002 30.154 30.300 -0.241 0.000 0.974 88 R HN 0.563 nan 8.270 nan 0.000 0.436 89 F N -1.289 118.579 119.950 -0.135 0.000 2.706 89 F HA 0.350 4.880 4.527 0.005 0.000 0.313 89 F C -0.048 175.649 175.800 -0.172 0.000 1.096 89 F CA -0.939 56.949 58.000 -0.188 0.000 1.219 89 F CB 0.027 38.848 39.000 -0.299 0.000 1.051 89 F HN 0.253 nan 8.300 nan 0.000 0.568 90 Y N 0.425 120.777 120.300 0.087 0.000 2.496 90 Y HA 0.354 4.906 4.550 0.004 0.000 0.331 90 Y C 0.122 176.199 175.900 0.295 0.000 1.140 90 Y CA -1.376 56.840 58.100 0.192 0.000 1.166 90 Y CB 0.927 39.476 38.460 0.149 0.000 1.249 90 Y HN -0.025 nan 8.280 nan 0.000 0.479 91 H N 1.298 120.511 119.070 0.238 0.000 2.604 91 H HA 0.606 5.167 4.556 0.007 0.000 0.306 91 H C -1.111 174.056 175.328 -0.268 0.000 1.075 91 H CA -0.808 55.247 56.048 0.012 0.000 1.357 91 H CB 0.781 30.558 29.762 0.025 0.000 1.426 91 H HN 0.806 nan 8.280 nan 0.000 0.470 92 A N 6.089 128.466 122.820 -0.740 0.000 2.249 92 A HA 0.472 4.796 4.320 0.007 0.000 0.314 92 A C -0.838 176.174 177.584 -0.953 0.000 1.290 92 A CA -0.565 50.832 52.037 -1.067 0.000 0.893 92 A CB 0.687 18.605 19.000 -1.803 0.000 1.165 92 A HN 0.479 nan 8.150 nan 0.000 0.530 93 V N 1.883 121.322 119.914 -0.790 0.000 2.680 93 V HA 0.615 4.739 4.120 0.007 0.000 0.309 93 V C 0.696 176.545 176.094 -0.409 0.000 1.052 93 V CA -0.515 61.420 62.300 -0.608 0.000 0.908 93 V CB 1.878 33.370 31.823 -0.552 0.000 1.001 93 V HN 1.118 nan 8.190 nan 0.000 0.431 94 A N 3.270 125.904 122.820 -0.311 0.000 2.489 94 A HA 0.248 4.572 4.320 0.007 0.000 0.289 94 A C 0.573 178.102 177.584 -0.092 0.000 1.216 94 A CA 0.076 52.008 52.037 -0.176 0.000 0.883 94 A CB -0.600 18.354 19.000 -0.076 0.000 1.110 94 A HN 0.866 nan 8.150 nan 0.000 0.523 95 F N 3.176 122.996 119.950 -0.218 0.000 2.293 95 F HA 0.024 4.554 4.527 0.004 0.000 0.297 95 F C 1.481 177.191 175.800 -0.151 0.000 1.089 95 F CA 1.851 59.735 58.000 -0.193 0.000 1.377 95 F CB 0.195 39.061 39.000 -0.223 0.000 1.051 95 F HN 0.556 nan 8.300 nan 0.000 0.511 96 T N -2.784 111.718 114.554 -0.086 0.000 2.883 96 T HA 0.519 4.873 4.350 0.007 0.000 0.284 96 T C -2.836 171.833 174.700 -0.051 0.000 1.041 96 T CA -2.482 59.545 62.100 -0.122 0.000 1.007 96 T CB 1.388 70.224 68.868 -0.054 0.000 1.220 96 T HN -0.350 nan 8.240 nan 0.000 0.552 97 P HA 0.357 nan 4.420 nan 0.000 0.266 97 P C -1.055 176.274 177.300 0.048 0.000 1.195 97 P CA -0.245 62.864 63.100 0.016 0.000 0.768 97 P CB 0.453 32.159 31.700 0.011 0.000 0.838 98 V N 3.434 123.408 119.914 0.100 0.000 2.789 98 V HA 0.305 4.429 4.120 0.007 0.000 0.311 98 V C -0.258 175.947 176.094 0.184 0.000 1.073 98 V CA -0.534 61.842 62.300 0.127 0.000 0.921 98 V CB 2.290 34.177 31.823 0.106 0.000 1.009 98 V HN 0.473 nan 8.190 nan 0.000 0.426 99 E N 4.508 124.806 120.200 0.162 0.000 2.191 99 E HA 0.655 5.009 4.350 0.007 0.000 0.263 99 E C -1.432 175.294 176.600 0.209 0.000 0.881 99 E CA -0.615 55.891 56.400 0.176 0.000 0.757 99 E CB 2.301 32.076 29.700 0.125 0.000 1.147 99 E HN 0.489 nan 8.360 nan 0.000 0.414 100 L N -0.057 121.327 121.223 0.268 0.000 2.359 100 L HA 0.649 4.993 4.340 0.007 0.000 0.256 100 L C -1.484 175.550 176.870 0.273 0.000 1.026 100 L CA -1.021 53.993 54.840 0.290 0.000 0.828 100 L CB 0.965 43.232 42.059 0.346 0.000 1.406 100 L HN 0.414 nan 8.230 nan 0.000 0.413 101 L N 1.369 122.757 121.223 0.273 0.000 2.334 101 L HA 0.929 5.273 4.340 0.007 0.000 0.273 101 L C -0.204 176.747 176.870 0.135 0.000 1.013 101 L CA -0.462 54.493 54.840 0.192 0.000 0.816 101 L CB 2.001 44.160 42.059 0.167 0.000 1.278 101 L HN 1.004 nan 8.230 nan 0.000 0.431 102 S N 1.059 116.773 115.700 0.023 0.000 2.537 102 S HA 0.903 5.377 4.470 0.007 0.000 0.270 102 S C -1.159 173.341 174.600 -0.166 0.000 1.142 102 S CA -0.663 57.425 58.200 -0.185 0.000 0.870 102 S CB 2.216 65.202 63.200 -0.357 0.000 1.112 102 S HN 0.873 nan 8.310 nan 0.000 0.466 103 A N 2.195 124.881 122.820 -0.224 0.000 2.486 103 A HA 0.936 5.260 4.320 0.007 0.000 0.300 103 A C -3.254 174.229 177.584 -0.168 0.000 1.048 103 A CA -1.961 49.989 52.037 -0.146 0.000 0.696 103 A CB 1.037 19.974 19.000 -0.104 0.000 1.278 103 A HN 0.585 nan 8.150 nan 0.000 0.405 104 P HA 0.107 nan 4.420 nan 0.000 0.270 104 P C 0.972 178.215 177.300 -0.095 0.000 1.227 104 P CA -0.253 62.785 63.100 -0.103 0.000 0.788 104 P CB 0.534 32.195 31.700 -0.065 0.000 0.926 105 I N 1.577 122.097 120.570 -0.084 0.000 2.353 105 I HA -0.181 3.993 4.170 0.007 0.000 0.248 105 I C 1.901 177.987 176.117 -0.052 0.000 1.119 105 I CA 1.502 62.759 61.300 -0.071 0.000 1.417 105 I CB -0.807 37.155 38.000 -0.063 0.000 1.078 105 I HN 0.376 nan 8.210 nan 0.000 0.421 106 E N 0.634 120.808 120.200 -0.044 0.000 2.110 106 E HA -0.345 4.009 4.350 0.007 0.000 0.193 106 E C 2.010 178.589 176.600 -0.035 0.000 0.988 106 E CA 1.695 58.074 56.400 -0.034 0.000 0.804 106 E CB -1.073 28.610 29.700 -0.027 0.000 0.745 106 E HN 0.779 nan 8.360 nan 0.000 0.458 107 Q N 0.954 120.730 119.800 -0.041 0.000 2.226 107 Q HA -0.096 4.248 4.340 0.007 0.000 0.204 107 Q C 2.162 178.135 176.000 -0.045 0.000 0.975 107 Q CA 1.425 57.203 55.803 -0.041 0.000 0.866 107 Q CB 0.157 28.868 28.738 -0.045 0.000 0.915 107 Q HN 0.220 nan 8.270 nan 0.000 0.440 108 V N 1.263 121.147 119.914 -0.051 0.000 2.346 108 V HA -0.198 3.926 4.120 0.007 0.000 0.244 108 V C 2.109 178.181 176.094 -0.038 0.000 1.037 108 V CA 1.905 64.175 62.300 -0.050 0.000 1.029 108 V CB -0.489 31.300 31.823 -0.057 0.000 0.663 108 V HN 0.414 nan 8.190 nan 0.000 0.454 109 E N 0.181 120.361 120.200 -0.033 0.000 2.085 109 E HA -0.348 4.006 4.350 0.007 0.000 0.194 109 E C 2.163 178.749 176.600 -0.023 0.000 0.994 109 E CA 1.745 58.130 56.400 -0.025 0.000 0.801 109 E CB -0.223 29.464 29.700 -0.022 0.000 0.743 109 E HN 0.572 nan 8.360 nan 0.000 0.453 110 Q N 1.218 121.003 119.800 -0.025 0.000 2.020 110 Q HA -0.110 4.234 4.340 0.007 0.000 0.202 110 Q C 2.144 178.130 176.000 -0.025 0.000 0.982 110 Q CA 2.052 57.841 55.803 -0.023 0.000 0.838 110 Q CB -0.525 28.199 28.738 -0.023 0.000 0.899 110 Q HN 0.250 nan 8.270 nan 0.000 0.423 111 A N 0.319 123.120 122.820 -0.030 0.000 1.958 111 A HA -0.200 4.124 4.320 0.007 0.000 0.221 111 A C 2.038 179.603 177.584 -0.031 0.000 1.178 111 A CA 1.800 53.817 52.037 -0.034 0.000 0.642 111 A CB -0.831 18.143 19.000 -0.043 0.000 0.816 111 A HN 0.453 nan 8.150 nan 0.000 0.453 112 L N -0.624 120.583 121.223 -0.028 0.000 2.004 112 L HA -0.151 4.193 4.340 0.007 0.000 0.205 112 L C 2.583 179.442 176.870 -0.018 0.000 1.089 112 L CA 1.711 56.537 54.840 -0.023 0.000 0.756 112 L CB -0.786 41.261 42.059 -0.020 0.000 0.900 112 L HN 0.553 nan 8.230 nan 0.000 0.440 113 K N 0.776 121.166 120.400 -0.016 0.000 2.362 113 K HA -0.253 4.071 4.320 0.007 0.000 0.202 113 K C 1.767 178.359 176.600 -0.014 0.000 1.045 113 K CA 2.032 58.312 56.287 -0.013 0.000 0.936 113 K CB -0.238 32.255 32.500 -0.012 0.000 0.747 113 K HN 0.498 nan 8.250 nan 0.000 0.467 114 E N 0.516 120.707 120.200 -0.016 0.000 2.216 114 E HA -0.066 4.288 4.350 0.007 0.000 0.192 114 E C -0.095 176.495 176.600 -0.017 0.000 0.973 114 E CA 0.034 56.424 56.400 -0.016 0.000 0.851 114 E CB 0.263 29.952 29.700 -0.018 0.000 0.804 114 E HN 0.228 nan 8.360 nan 0.000 0.477 115 N N 1.160 119.848 118.700 -0.020 0.000 2.558 115 N HA 0.145 4.889 4.740 0.007 0.000 0.242 115 N C -1.988 173.511 175.510 -0.018 0.000 0.979 115 N CA -2.274 50.764 53.050 -0.021 0.000 0.931 115 N CB 1.680 40.151 38.487 -0.027 0.000 1.122 115 N HN -0.023 nan 8.380 nan 0.000 0.508 116 P HA -0.171 nan 4.420 nan 0.000 0.214 116 P C 0.483 177.776 177.300 -0.011 0.000 1.163 116 P CA 1.669 64.762 63.100 -0.011 0.000 0.883 116 P CB 0.445 32.139 31.700 -0.009 0.000 0.788 117 E N 0.184 120.377 120.200 -0.013 0.000 2.216 117 E HA -0.064 4.290 4.350 0.007 0.000 0.192 117 E C 2.194 178.784 176.600 -0.017 0.000 0.988 117 E CA 0.231 56.624 56.400 -0.012 0.000 0.834 117 E CB -1.724 27.969 29.700 -0.011 0.000 0.772 117 E HN 0.066 nan 8.360 nan 0.000 0.479 118 L N 1.488 122.697 121.223 -0.024 0.000 2.137 118 L HA -0.210 4.134 4.340 0.007 0.000 0.213 118 L C 2.141 178.996 176.870 -0.026 0.000 1.085 118 L CA 2.474 57.294 54.840 -0.034 0.000 0.760 118 L CB -0.976 41.057 42.059 -0.044 0.000 0.893 118 L HN 0.429 nan 8.230 nan 0.000 0.434 119 S N -0.494 115.196 115.700 -0.017 0.000 2.383 119 S HA -0.255 4.219 4.470 0.007 0.000 0.227 119 S C 2.000 176.599 174.600 -0.001 0.000 1.026 119 S CA 1.361 59.556 58.200 -0.009 0.000 0.981 119 S CB -0.288 62.908 63.200 -0.008 0.000 0.818 119 S HN 0.476 nan 8.310 nan 0.000 0.472 120 M N 0.916 120.515 119.600 -0.002 0.000 2.296 120 M HA 0.259 4.743 4.480 0.007 0.000 0.265 120 M C 1.662 177.967 176.300 0.008 0.000 1.064 120 M CA 1.229 56.532 55.300 0.004 0.000 1.109 120 M CB -0.533 32.068 32.600 0.002 0.000 1.396 120 M HN 0.387 nan 8.290 nan 0.000 0.430 121 L N -1.295 119.929 121.223 0.003 0.000 2.109 121 L HA -0.148 4.196 4.340 0.007 0.000 0.207 121 L C 2.357 179.243 176.870 0.027 0.000 1.086 121 L CA 0.798 55.643 54.840 0.009 0.000 0.760 121 L CB -0.567 41.486 42.059 -0.011 0.000 0.910 121 L HN 0.299 nan 8.230 nan 0.000 0.437 122 M N -0.636 118.976 119.600 0.021 0.000 2.086 122 M HA -0.219 4.265 4.480 0.007 0.000 0.261 122 M C 2.437 178.765 176.300 0.046 0.000 1.067 122 M CA 1.791 57.116 55.300 0.041 0.000 1.116 122 M CB -0.811 31.804 32.600 0.025 0.000 1.348 122 M HN 0.264 nan 8.290 nan 0.000 0.407 123 L N -0.462 120.779 121.223 0.031 0.000 2.089 123 L HA -0.278 4.066 4.340 0.007 0.000 0.213 123 L C 2.671 179.563 176.870 0.037 0.000 1.079 123 L CA 1.529 56.388 54.840 0.031 0.000 0.758 123 L CB -0.515 41.557 42.059 0.021 0.000 0.891 123 L HN 0.358 nan 8.230 nan 0.000 0.433 124 R N -0.854 119.669 120.500 0.038 0.000 2.093 124 R HA -0.055 4.289 4.340 0.007 0.000 0.224 124 R C 2.361 178.693 176.300 0.053 0.000 1.101 124 R CA 1.015 57.139 56.100 0.039 0.000 0.979 124 R CB -0.557 29.764 30.300 0.035 0.000 0.877 124 R HN 0.392 nan 8.270 nan 0.000 0.441 125 G N 1.186 110.030 108.800 0.075 0.000 2.422 125 G HA2 -0.206 3.758 3.960 0.007 0.000 0.218 125 G HA3 -0.206 3.758 3.960 0.007 0.000 0.218 125 G C 1.423 176.373 174.900 0.084 0.000 1.146 125 G CA 0.438 45.598 45.100 0.100 0.000 0.769 125 G HN 0.107 nan 8.290 nan 0.000 0.547 126 L N 0.705 121.974 121.223 0.077 0.000 2.093 126 L HA -0.044 4.300 4.340 0.007 0.000 0.208 126 L C 3.136 180.039 176.870 0.055 0.000 1.085 126 L CA 0.959 55.842 54.840 0.071 0.000 0.755 126 L CB -0.445 41.654 42.059 0.065 0.000 0.904 126 L HN 0.164 nan 8.230 nan 0.000 0.435 127 S N -0.531 115.197 115.700 0.046 0.000 2.370 127 S HA -0.218 4.256 4.470 0.007 0.000 0.226 127 S C 2.237 176.856 174.600 0.032 0.000 1.033 127 S CA 1.784 60.006 58.200 0.035 0.000 1.011 127 S CB -0.203 63.015 63.200 0.029 0.000 0.852 127 S HN 0.414 nan 8.310 nan 0.000 0.457 128 S N 1.049 116.769 115.700 0.033 0.000 2.368 128 S HA -0.057 4.417 4.470 0.007 0.000 0.224 128 S C 2.049 176.661 174.600 0.020 0.000 1.029 128 S CA 0.622 58.835 58.200 0.022 0.000 0.988 128 S CB -0.185 63.027 63.200 0.020 0.000 0.838 128 S HN 0.297 nan 8.310 nan 0.000 0.462 129 R N 0.839 121.360 120.500 0.035 0.000 2.103 129 R HA -0.041 4.303 4.340 0.007 0.000 0.242 129 R C 2.204 178.524 176.300 0.035 0.000 1.142 129 R CA 1.477 57.599 56.100 0.037 0.000 0.960 129 R CB -1.159 29.180 30.300 0.066 0.000 0.858 129 R HN 0.524 nan 8.270 nan 0.000 0.439 130 I N 0.766 121.359 120.570 0.038 0.000 2.202 130 I HA -0.266 3.908 4.170 0.007 0.000 0.242 130 I C 2.286 178.418 176.117 0.026 0.000 1.091 130 I CA 1.133 62.455 61.300 0.037 0.000 1.368 130 I CB -0.268 37.754 38.000 0.037 0.000 1.058 130 I HN 0.047 nan 8.210 nan 0.000 0.410 131 L N -0.100 121.134 121.223 0.019 0.000 2.141 131 L HA -0.219 4.125 4.340 0.007 0.000 0.209 131 L C 2.565 179.439 176.870 0.007 0.000 1.094 131 L CA 1.267 56.114 54.840 0.012 0.000 0.763 131 L CB -0.572 41.492 42.059 0.007 0.000 0.908 131 L HN 0.310 nan 8.230 nan 0.000 0.437 132 Q N -0.620 119.182 119.800 0.003 0.000 2.046 132 Q HA -0.147 4.197 4.340 0.007 0.000 0.200 132 Q C 2.229 178.234 176.000 0.007 0.000 0.975 132 Q CA 1.982 57.782 55.803 -0.005 0.000 0.836 132 Q CB -0.284 28.442 28.738 -0.022 0.000 0.896 132 Q HN 0.457 nan 8.270 nan 0.000 0.428 133 T N 1.342 115.905 114.554 0.014 0.000 2.720 133 T HA -0.186 4.168 4.350 0.007 0.000 0.268 133 T C 1.471 176.184 174.700 0.021 0.000 1.037 133 T CA 1.555 63.666 62.100 0.019 0.000 1.144 133 T CB -0.246 68.639 68.868 0.029 0.000 0.864 133 T HN 0.342 nan 8.240 nan 0.000 0.444 134 E N 0.763 120.975 120.200 0.021 0.000 2.160 134 E HA -0.081 4.273 4.350 0.007 0.000 0.195 134 E C 2.150 178.761 176.600 0.019 0.000 0.991 134 E CA 1.032 57.443 56.400 0.018 0.000 0.810 134 E CB -0.300 29.410 29.700 0.015 0.000 0.742 134 E HN 0.503 nan 8.360 nan 0.000 0.466 135 M N -0.356 119.257 119.600 0.022 0.000 2.175 135 M HA -0.132 4.352 4.480 0.007 0.000 0.264 135 M C 2.258 178.588 176.300 0.051 0.000 1.063 135 M CA 0.953 56.272 55.300 0.031 0.000 1.119 135 M CB -0.046 32.569 32.600 0.023 0.000 1.377 135 M HN 0.135 nan 8.290 nan 0.000 0.415 136 M N 0.664 120.294 119.600 0.049 0.000 2.175 136 M HA -0.065 4.419 4.480 0.007 0.000 0.264 136 M C 1.775 178.102 176.300 0.044 0.000 1.063 136 M CA 1.727 57.065 55.300 0.063 0.000 1.119 136 M CB -0.403 32.225 32.600 0.046 0.000 1.377 136 M HN 0.153 nan 8.290 nan 0.000 0.415 137 I N -0.119 120.467 120.570 0.027 0.000 2.163 137 I HA -0.342 3.832 4.170 0.007 0.000 0.243 137 I C 2.047 178.168 176.117 0.006 0.000 1.085 137 I CA 1.644 62.952 61.300 0.014 0.000 1.347 137 I CB -0.554 37.451 38.000 0.009 0.000 1.044 137 I HN 0.352 nan 8.210 nan 0.000 0.408 138 E N -0.032 120.173 120.200 0.009 0.000 2.160 138 E HA -0.202 4.152 4.350 0.007 0.000 0.195 138 E C 2.138 178.759 176.600 0.036 0.000 0.991 138 E CA 1.783 58.173 56.400 -0.017 0.000 0.810 138 E CB -0.209 29.497 29.700 0.009 0.000 0.742 138 E HN 0.494 nan 8.360 nan 0.000 0.466 139 T N 1.399 116.027 114.554 0.123 0.000 2.737 139 T HA -0.084 4.270 4.350 0.007 0.000 0.265 139 T C 1.889 176.719 174.700 0.217 0.000 1.038 139 T CA 0.797 63.035 62.100 0.230 0.000 1.144 139 T CB -0.124 68.853 68.868 0.180 0.000 0.866 139 T HN 0.098 nan 8.240 nan 0.000 0.434 140 L N 0.791 122.068 121.223 0.089 0.000 2.275 140 L HA 0.036 4.380 4.340 0.007 0.000 0.215 140 L C 2.918 179.806 176.870 0.030 0.000 1.119 140 L CA 0.633 55.500 54.840 0.046 0.000 0.790 140 L CB -0.618 41.444 42.059 0.005 0.000 0.919 140 L HN 0.224 nan 8.230 nan 0.000 0.443 141 A N -0.923 121.884 122.820 -0.021 0.000 1.972 141 A HA -0.143 4.181 4.320 0.007 0.000 0.219 141 A C 0.662 178.190 177.584 -0.093 0.000 1.169 141 A CA 0.560 52.545 52.037 -0.086 0.000 0.635 141 A CB -0.824 18.086 19.000 -0.150 0.000 0.810 141 A HN 0.391 nan 8.150 nan 0.000 0.446 142 H N -0.575 118.495 119.070 0.000 0.000 3.064 142 H HA 0.141 4.701 4.556 0.006 0.000 0.329 142 H C 1.321 176.646 175.328 -0.005 0.000 1.020 142 H CA 0.596 56.644 56.048 0.000 0.000 1.402 142 H CB 0.509 30.273 29.762 0.003 0.000 1.379 142 H HN 0.313 nan 8.280 nan 0.000 0.594 143 R N 1.614 122.182 120.500 0.112 0.000 2.173 143 R HA -0.008 4.336 4.340 0.007 0.000 0.208 143 R C -0.407 175.925 176.300 0.053 0.000 1.035 143 R CA 0.660 56.795 56.100 0.058 0.000 1.004 143 R CB 0.046 30.367 30.300 0.035 0.000 0.917 143 R HN 0.722 nan 8.270 nan 0.000 0.462 144 D N 0.780 121.221 120.400 0.069 0.000 2.295 144 D HA 0.085 4.729 4.640 0.007 0.000 0.248 144 D C 0.976 177.284 176.300 0.014 0.000 1.154 144 D CA -0.190 53.829 54.000 0.032 0.000 0.857 144 D CB 0.863 41.678 40.800 0.025 0.000 1.117 144 D HN -0.278 nan 8.370 nan 0.000 0.468 145 M N 1.903 121.503 119.600 0.000 0.000 2.202 145 M HA -0.071 4.413 4.480 0.007 0.000 0.262 145 M C 2.210 178.492 176.300 -0.030 0.000 1.063 145 M CA 1.170 56.462 55.300 -0.014 0.000 1.097 145 M CB -0.963 31.625 32.600 -0.018 0.000 1.382 145 M HN 0.724 nan 8.290 nan 0.000 0.413 146 G N -0.511 108.270 108.800 -0.031 0.000 2.440 146 G HA2 -0.201 3.763 3.960 0.007 0.000 0.218 146 G HA3 -0.201 3.763 3.960 0.007 0.000 0.218 146 G C 1.685 176.542 174.900 -0.070 0.000 1.154 146 G CA 1.317 46.392 45.100 -0.040 0.000 0.767 146 G HN 0.496 nan 8.290 nan 0.000 0.552 147 S N 0.092 115.727 115.700 -0.107 0.000 2.395 147 S HA 0.007 4.481 4.470 0.007 0.000 0.225 147 S C 2.334 176.753 174.600 -0.302 0.000 1.027 147 S CA 0.604 58.659 58.200 -0.242 0.000 0.965 147 S CB -0.126 62.876 63.200 -0.330 0.000 0.812 147 S HN 0.385 nan 8.310 nan 0.000 0.482 148 R N 0.679 121.089 120.500 -0.149 0.000 2.083 148 R HA -0.101 4.243 4.340 0.007 0.000 0.237 148 R C 2.299 178.597 176.300 -0.003 0.000 1.137 148 R CA 1.324 57.397 56.100 -0.044 0.000 0.951 148 R CB -0.691 29.612 30.300 0.005 0.000 0.851 148 R HN 0.273 nan 8.270 nan 0.000 0.434 149 L N 0.773 121.990 121.223 -0.009 0.000 1.970 149 L HA -0.162 4.182 4.340 0.007 0.000 0.212 149 L C 2.180 179.086 176.870 0.060 0.000 1.071 149 L CA 1.646 56.516 54.840 0.050 0.000 0.751 149 L CB -0.620 41.443 42.059 0.006 0.000 0.889 149 L HN -0.077 nan 8.230 nan 0.000 0.432 150 V N -0.612 119.292 119.914 -0.017 0.000 2.324 150 V HA -0.330 3.794 4.120 0.007 0.000 0.250 150 V C 2.862 178.942 176.094 -0.024 0.000 1.060 150 V CA 2.022 64.302 62.300 -0.033 0.000 1.042 150 V CB -0.898 30.889 31.823 -0.061 0.000 0.650 150 V HN 0.741 nan 8.190 nan 0.000 0.450 151 S N -0.599 115.079 115.700 -0.036 0.000 2.368 151 S HA -0.224 4.250 4.470 0.007 0.000 0.224 151 S C 1.987 176.633 174.600 0.077 0.000 1.029 151 S CA 1.765 59.965 58.200 -0.000 0.000 0.988 151 S CB -0.526 62.659 63.200 -0.025 0.000 0.838 151 S HN 0.539 nan 8.310 nan 0.000 0.462 152 F N 2.337 122.264 119.950 -0.037 0.000 2.095 152 F HA -0.015 4.517 4.527 0.009 0.000 0.298 152 F C 1.904 177.689 175.800 -0.025 0.000 1.104 152 F CA 1.600 59.583 58.000 -0.028 0.000 1.232 152 F CB -0.594 38.384 39.000 -0.038 0.000 0.987 152 F HN 0.213 nan 8.300 nan 0.000 0.475 153 L N -0.299 120.852 121.223 -0.120 0.000 2.042 153 L HA -0.268 4.076 4.340 0.007 0.000 0.210 153 L C 2.543 179.307 176.870 -0.178 0.000 1.076 153 L CA 1.377 56.093 54.840 -0.208 0.000 0.749 153 L CB -0.849 41.156 42.059 -0.089 0.000 0.893 153 L HN 0.244 nan 8.230 nan 0.000 0.432 154 L N -0.591 120.568 121.223 -0.106 0.000 2.083 154 L HA -0.228 4.116 4.340 0.007 0.000 0.209 154 L C 2.475 179.291 176.870 -0.091 0.000 1.083 154 L CA 1.207 56.000 54.840 -0.078 0.000 0.752 154 L CB -0.352 41.681 42.059 -0.043 0.000 0.899 154 L HN 0.224 nan 8.230 nan 0.000 0.433 155 I N -0.235 120.270 120.570 -0.109 0.000 2.179 155 I HA -0.322 3.852 4.170 0.007 0.000 0.242 155 I C 2.396 178.427 176.117 -0.142 0.000 1.088 155 I CA 1.403 62.638 61.300 -0.108 0.000 1.357 155 I CB -0.230 37.723 38.000 -0.079 0.000 1.051 155 I HN 0.219 nan 8.210 nan 0.000 0.409 156 L N -0.338 120.745 121.223 -0.233 0.000 2.127 156 L HA -0.267 4.077 4.340 0.007 0.000 0.211 156 L C 2.702 179.564 176.870 -0.012 0.000 1.089 156 L CA 1.015 55.794 54.840 -0.102 0.000 0.757 156 L CB -0.724 41.161 42.059 -0.290 0.000 0.899 156 L HN 0.428 nan 8.230 nan 0.000 0.434 157 C N -0.398 118.858 119.300 -0.073 0.000 2.429 157 C HA -0.166 4.298 4.460 0.007 0.000 0.277 157 C C 3.069 178.029 174.990 -0.050 0.000 1.262 157 C CA 1.029 60.020 59.018 -0.045 0.000 1.733 157 C CB -0.857 26.850 27.740 -0.055 0.000 2.010 157 C HN 0.514 nan 8.230 nan 0.000 0.483 158 R N 0.700 121.154 120.500 -0.077 0.000 2.073 158 R HA -0.105 4.238 4.340 0.007 0.000 0.229 158 R C 1.476 177.680 176.300 -0.161 0.000 1.120 158 R CA 1.918 57.961 56.100 -0.095 0.000 0.967 158 R CB -0.331 29.916 30.300 -0.087 0.000 0.862 158 R HN 0.422 nan 8.270 nan 0.000 0.436 159 D N -0.649 119.608 120.400 -0.239 0.000 2.183 159 D HA -0.052 4.592 4.640 0.007 0.000 0.205 159 D C 0.530 176.390 176.300 -0.734 0.000 0.962 159 D CA 1.159 54.824 54.000 -0.558 0.000 0.849 159 D CB 0.226 40.547 40.800 -0.799 0.000 0.978 159 D HN 0.288 nan 8.370 nan 0.000 0.488 160 F N -0.410 119.490 119.950 -0.084 0.000 2.817 160 F HA 0.348 4.880 4.527 0.008 0.000 0.319 160 F C 1.150 176.919 175.800 -0.053 0.000 1.136 160 F CA -0.679 57.283 58.000 -0.063 0.000 1.177 160 F CB 0.624 39.584 39.000 -0.066 0.000 1.088 160 F HN -0.252 nan 8.300 nan 0.000 0.520 161 G N 1.055 109.896 108.800 0.068 0.000 2.432 161 G HA2 0.477 4.441 3.960 0.007 0.000 0.257 161 G HA3 0.477 4.441 3.960 0.007 0.000 0.257 161 G C -0.842 174.074 174.900 0.027 0.000 1.238 161 G CA -0.191 44.930 45.100 0.036 0.000 0.838 161 G HN -0.044 nan 8.290 nan 0.000 0.547 162 V N 4.771 124.700 119.914 0.025 0.000 2.444 162 V HA 0.381 4.505 4.120 0.007 0.000 0.294 162 V C -1.836 174.266 176.094 0.013 0.000 1.022 162 V CA -1.437 60.874 62.300 0.020 0.000 0.850 162 V CB 2.060 33.899 31.823 0.026 0.000 0.992 162 V HN 0.707 nan 8.190 nan 0.000 0.426 163 P HA 0.399 nan 4.420 nan 0.000 0.274 163 P C -0.543 176.766 177.300 0.015 0.000 1.237 163 P CA -0.028 63.079 63.100 0.010 0.000 0.793 163 P CB 1.220 32.924 31.700 0.008 0.000 0.977 164 C N -1.606 117.706 119.300 0.020 0.000 3.293 164 C HA 0.763 5.226 4.460 0.007 0.000 0.362 164 C C 1.782 176.789 174.990 0.029 0.000 1.539 164 C CA 0.073 59.105 59.018 0.023 0.000 1.201 164 C CB 0.766 28.522 27.740 0.027 0.000 1.770 164 C HN 0.568 nan 8.230 nan 0.000 0.440 165 A N 0.085 122.922 122.820 0.027 0.000 1.933 165 A HA -0.005 4.319 4.320 0.007 0.000 0.218 165 A C 1.056 178.663 177.584 0.038 0.000 1.175 165 A CA 2.344 54.395 52.037 0.023 0.000 0.628 165 A CB -0.989 18.018 19.000 0.011 0.000 0.814 165 A HN 0.962 nan 8.150 nan 0.000 0.444 166 D N -1.364 119.079 120.400 0.073 0.000 2.395 166 D HA 0.435 5.079 4.640 0.007 0.000 0.226 166 D C 0.923 177.376 176.300 0.255 0.000 1.146 166 D CA 0.847 54.935 54.000 0.146 0.000 0.830 166 D CB 0.356 41.273 40.800 0.195 0.000 0.958 166 D HN 0.615 nan 8.370 nan 0.000 0.501 167 G N 0.486 109.357 108.800 0.119 0.000 2.456 167 G HA2 -0.152 3.812 3.960 0.007 0.000 0.204 167 G HA3 -0.152 3.812 3.960 0.007 0.000 0.204 167 G C -1.056 173.863 174.900 0.032 0.000 1.193 167 G CA -0.852 44.295 45.100 0.078 0.000 1.220 167 G HN 0.172 nan 8.290 nan 0.000 0.565 168 I N 1.358 121.928 120.570 -0.000 0.000 2.465 168 I HA 0.502 4.676 4.170 0.007 0.000 0.291 168 I C -0.227 175.874 176.117 -0.028 0.000 1.014 168 I CA -0.642 60.651 61.300 -0.011 0.000 1.093 168 I CB 2.327 40.316 38.000 -0.017 0.000 1.267 168 I HN 0.412 nan 8.210 nan 0.000 0.431 169 T N 6.743 121.292 114.554 -0.009 0.000 2.767 169 T HA 0.494 4.848 4.350 0.007 0.000 0.284 169 T C 0.128 174.830 174.700 0.002 0.000 0.973 169 T CA -0.328 61.766 62.100 -0.010 0.000 0.996 169 T CB 0.718 69.592 68.868 0.009 0.000 0.927 169 T HN 0.269 nan 8.240 nan 0.000 0.456 170 I N 3.338 123.902 120.570 -0.010 0.000 2.421 170 I HA 0.052 4.225 4.170 0.007 0.000 0.291 170 I C 0.802 176.925 176.117 0.009 0.000 1.089 170 I CA -0.160 61.143 61.300 0.005 0.000 1.354 170 I CB 0.325 38.303 38.000 -0.038 0.000 1.413 170 I HN 0.532 nan 8.210 nan 0.000 0.513 171 D N 8.625 129.053 120.400 0.047 0.000 2.767 171 D HA 0.289 4.933 4.640 0.007 0.000 0.231 171 D C -0.664 175.626 176.300 -0.016 0.000 1.105 171 D CA 0.325 54.344 54.000 0.032 0.000 1.024 171 D CB -0.208 40.632 40.800 0.067 0.000 1.123 171 D HN 0.342 nan 8.370 nan 0.000 0.470 172 L N 1.087 122.278 121.223 -0.054 0.000 2.472 172 L HA 0.322 4.666 4.340 0.007 0.000 0.260 172 L C 0.030 176.870 176.870 -0.050 0.000 0.963 172 L CA -0.974 53.814 54.840 -0.086 0.000 0.829 172 L CB 2.419 44.380 42.059 -0.163 0.000 1.348 172 L HN -0.235 nan 8.230 nan 0.000 0.408 173 K N 3.748 124.096 120.400 -0.087 0.000 2.349 173 K HA 0.421 4.745 4.320 0.007 0.000 0.289 173 K C -0.981 175.599 176.600 -0.034 0.000 1.064 173 K CA -0.067 56.168 56.287 -0.087 0.000 0.947 173 K CB 0.662 33.073 32.500 -0.148 0.000 1.007 173 K HN 0.394 nan 8.250 nan 0.000 0.478 174 L N 3.566 124.813 121.223 0.040 0.000 2.324 174 L HA 0.146 4.490 4.340 0.007 0.000 0.274 174 L C 0.306 177.253 176.870 0.128 0.000 1.012 174 L CA -0.525 54.396 54.840 0.134 0.000 0.859 174 L CB 1.425 43.553 42.059 0.116 0.000 1.224 174 L HN 0.691 nan 8.230 nan 0.000 0.429 175 S N 0.172 115.945 115.700 0.122 0.000 2.600 175 S HA 0.157 4.631 4.470 0.007 0.000 0.265 175 S C 1.131 175.869 174.600 0.230 0.000 1.325 175 S CA -0.469 57.816 58.200 0.141 0.000 1.002 175 S CB 0.685 63.921 63.200 0.061 0.000 0.921 175 S HN 0.594 nan 8.310 nan 0.000 0.554 176 H N -0.011 119.071 119.070 0.021 0.000 2.421 176 H HA -0.121 4.439 4.556 0.006 0.000 0.298 176 H C 2.212 177.550 175.328 0.017 0.000 1.087 176 H CA 1.613 57.673 56.048 0.020 0.000 1.330 176 H CB 0.046 29.812 29.762 0.008 0.000 1.388 176 H HN 0.709 nan 8.280 nan 0.000 0.526 177 Q N 1.412 121.300 119.800 0.146 0.000 2.119 177 Q HA -0.053 4.291 4.340 0.007 0.000 0.201 177 Q C 2.351 178.390 176.000 0.066 0.000 0.972 177 Q CA 1.491 57.343 55.803 0.081 0.000 0.847 177 Q CB -0.195 28.578 28.738 0.058 0.000 0.903 177 Q HN 0.386 nan 8.270 nan 0.000 0.433 178 A N 0.126 123.007 122.820 0.101 0.000 1.930 178 A HA -0.074 4.250 4.320 0.007 0.000 0.217 178 A C 2.102 179.711 177.584 0.041 0.000 1.175 178 A CA 1.274 53.380 52.037 0.116 0.000 0.627 178 A CB -0.615 18.548 19.000 0.272 0.000 0.815 178 A HN 0.477 nan 8.150 nan 0.000 0.443 179 I N -0.266 120.338 120.570 0.055 0.000 2.202 179 I HA -0.261 3.912 4.170 0.007 0.000 0.242 179 I C 2.975 179.006 176.117 -0.143 0.000 1.091 179 I CA 1.025 62.317 61.300 -0.013 0.000 1.368 179 I CB -0.340 37.690 38.000 0.049 0.000 1.058 179 I HN 0.346 nan 8.210 nan 0.000 0.410 180 A N 0.421 123.200 122.820 -0.068 0.000 1.940 180 A HA -0.239 4.085 4.320 0.007 0.000 0.219 180 A C 2.158 179.681 177.584 -0.103 0.000 1.176 180 A CA 1.756 53.747 52.037 -0.077 0.000 0.631 180 A CB -0.607 18.379 19.000 -0.024 0.000 0.814 180 A HN 0.474 nan 8.150 nan 0.000 0.446 181 E N -0.698 119.451 120.200 -0.084 0.000 2.347 181 E HA 0.030 4.383 4.350 0.007 0.000 0.196 181 E C 1.915 178.421 176.600 -0.157 0.000 1.008 181 E CA 0.615 56.967 56.400 -0.080 0.000 0.852 181 E CB -0.126 29.556 29.700 -0.029 0.000 0.783 181 E HN 0.647 nan 8.360 nan 0.000 0.505 182 A N 1.016 123.666 122.820 -0.284 0.000 2.115 182 A HA 0.073 4.397 4.320 0.007 0.000 0.211 182 A C 1.923 179.199 177.584 -0.513 0.000 1.169 182 A CA 0.117 51.878 52.037 -0.461 0.000 0.787 182 A CB -0.114 18.421 19.000 -0.775 0.000 0.858 182 A HN 0.320 nan 8.150 nan 0.000 0.474 183 I N -5.712 114.602 120.570 -0.426 0.000 4.081 183 I HA 0.539 4.713 4.170 0.007 0.000 0.333 183 I C 0.898 176.920 176.117 -0.159 0.000 1.413 183 I CA 0.326 61.441 61.300 -0.309 0.000 1.110 183 I CB 0.414 38.233 38.000 -0.301 0.000 1.082 183 I HN 0.263 nan 8.210 nan 0.000 0.402 184 G N 1.773 110.493 108.800 -0.134 0.000 2.204 184 G HA2 -0.238 3.726 3.960 0.007 0.000 0.244 184 G HA3 -0.238 3.726 3.960 0.007 0.000 0.244 184 G C -0.044 174.816 174.900 -0.066 0.000 1.062 184 G CA 0.363 45.414 45.100 -0.081 0.000 0.798 184 G HN 0.673 nan 8.290 nan 0.000 0.496 185 S N -1.216 114.441 115.700 -0.071 0.000 2.709 185 S HA 0.886 5.360 4.470 0.007 0.000 0.302 185 S C 0.596 175.172 174.600 -0.040 0.000 1.127 185 S CA 0.712 58.881 58.200 -0.053 0.000 0.905 185 S CB 1.589 64.754 63.200 -0.059 0.000 1.151 185 S HN 1.449 nan 8.310 nan 0.000 0.510 186 T N 0.099 114.637 114.554 -0.026 0.000 2.847 186 T HA 0.433 4.787 4.350 0.007 0.000 0.279 186 T C 1.218 175.917 174.700 -0.001 0.000 0.984 186 T CA -0.588 61.504 62.100 -0.014 0.000 0.988 186 T CB 0.822 69.685 68.868 -0.009 0.000 1.040 186 T HN 0.618 nan 8.240 nan 0.000 0.528 187 R N 0.102 120.611 120.500 0.016 0.000 2.066 187 R HA -0.032 4.312 4.340 0.007 0.000 0.232 187 R C 2.269 178.602 176.300 0.055 0.000 1.131 187 R CA 1.124 57.251 56.100 0.045 0.000 0.955 187 R CB -0.836 29.495 30.300 0.052 0.000 0.851 187 R HN 0.625 nan 8.270 nan 0.000 0.432 188 V N 0.427 120.362 119.914 0.035 0.000 2.324 188 V HA -0.281 3.843 4.120 0.007 0.000 0.250 188 V C 2.229 178.340 176.094 0.029 0.000 1.060 188 V CA 2.273 64.594 62.300 0.035 0.000 1.042 188 V CB -0.516 31.318 31.823 0.019 0.000 0.650 188 V HN 0.447 nan 8.190 nan 0.000 0.450 189 T N -0.465 114.096 114.554 0.012 0.000 2.737 189 T HA -0.140 4.214 4.350 0.007 0.000 0.265 189 T C 1.946 176.639 174.700 -0.012 0.000 1.038 189 T CA 1.548 63.648 62.100 -0.001 0.000 1.144 189 T CB -0.163 68.699 68.868 -0.011 0.000 0.866 189 T HN 0.271 nan 8.240 nan 0.000 0.434 190 V N 1.741 121.644 119.914 -0.019 0.000 2.282 190 V HA -0.239 3.885 4.120 0.007 0.000 0.249 190 V C 2.773 178.811 176.094 -0.094 0.000 1.057 190 V CA 2.223 64.487 62.300 -0.061 0.000 1.032 190 V CB -1.225 30.556 31.823 -0.068 0.000 0.645 190 V HN 0.547 nan 8.190 nan 0.000 0.447 191 T N -0.279 114.284 114.554 0.016 0.000 2.684 191 T HA -0.271 4.083 4.350 0.007 0.000 0.267 191 T C 2.008 176.733 174.700 0.041 0.000 1.036 191 T CA 2.017 64.185 62.100 0.114 0.000 1.148 191 T CB -0.323 68.695 68.868 0.250 0.000 0.863 191 T HN 0.496 nan 8.240 nan 0.000 0.436 192 R N 0.769 121.286 120.500 0.028 0.000 2.083 192 R HA -0.040 4.304 4.340 0.007 0.000 0.237 192 R C 2.394 178.692 176.300 -0.004 0.000 1.137 192 R CA 1.354 57.463 56.100 0.015 0.000 0.951 192 R CB -0.517 29.790 30.300 0.011 0.000 0.851 192 R HN 0.360 nan 8.270 nan 0.000 0.434 193 L N 0.700 121.910 121.223 -0.022 0.000 2.046 193 L HA -0.178 4.166 4.340 0.007 0.000 0.208 193 L C 2.533 179.379 176.870 -0.040 0.000 1.077 193 L CA 1.141 55.963 54.840 -0.030 0.000 0.747 193 L CB -0.409 41.628 42.059 -0.037 0.000 0.896 193 L HN 0.284 nan 8.230 nan 0.000 0.432 194 L N -0.505 120.674 121.223 -0.074 0.000 2.083 194 L HA -0.136 4.208 4.340 0.007 0.000 0.209 194 L C 2.693 179.550 176.870 -0.022 0.000 1.083 194 L CA 1.265 56.056 54.840 -0.082 0.000 0.752 194 L CB -1.177 40.762 42.059 -0.200 0.000 0.899 194 L HN 0.323 nan 8.230 nan 0.000 0.433 195 G N -0.400 108.401 108.800 0.001 0.000 2.446 195 G HA2 -0.282 3.682 3.960 0.007 0.000 0.217 195 G HA3 -0.282 3.682 3.960 0.007 0.000 0.217 195 G C 1.254 176.163 174.900 0.015 0.000 1.168 195 G CA 0.919 46.032 45.100 0.023 0.000 0.771 195 G HN 0.287 nan 8.290 nan 0.000 0.551 196 D N 0.447 120.850 120.400 0.005 0.000 2.104 196 D HA -0.070 4.574 4.640 0.007 0.000 0.194 196 D C 2.700 179.005 176.300 0.007 0.000 0.994 196 D CA 0.683 54.686 54.000 0.005 0.000 0.830 196 D CB -0.164 40.636 40.800 -0.001 0.000 0.959 196 D HN 0.270 nan 8.370 nan 0.000 0.452 197 L N 0.363 121.586 121.223 0.000 0.000 2.127 197 L HA -0.171 4.172 4.340 0.007 0.000 0.211 197 L C 2.583 179.466 176.870 0.023 0.000 1.089 197 L CA 1.000 55.843 54.840 0.004 0.000 0.757 197 L CB -0.139 41.913 42.059 -0.013 0.000 0.899 197 L HN -0.076 nan 8.230 nan 0.000 0.434 198 R N -0.506 120.010 120.500 0.026 0.000 2.055 198 R HA -0.079 4.265 4.340 0.007 0.000 0.226 198 R C 2.317 178.643 176.300 0.044 0.000 1.135 198 R CA 0.772 56.900 56.100 0.046 0.000 0.959 198 R CB -0.209 30.118 30.300 0.046 0.000 0.854 198 R HN 0.204 nan 8.270 nan 0.000 0.431 199 E N 1.275 121.494 120.200 0.031 0.000 2.086 199 E HA -0.242 4.112 4.350 0.007 0.000 0.200 199 E C 1.409 178.023 176.600 0.025 0.000 1.012 199 E CA 1.483 57.898 56.400 0.025 0.000 0.812 199 E CB -0.133 29.578 29.700 0.019 0.000 0.743 199 E HN 0.370 nan 8.360 nan 0.000 0.453 200 K N 0.797 121.212 120.400 0.025 0.000 2.551 200 K HA 0.012 4.336 4.320 0.007 0.000 0.192 200 K C 0.243 176.866 176.600 0.038 0.000 1.027 200 K CA 0.022 56.323 56.287 0.024 0.000 1.059 200 K CB 0.079 32.590 32.500 0.018 0.000 0.831 200 K HN 0.061 nan 8.250 nan 0.000 0.508 201 K N -0.184 120.249 120.400 0.055 0.000 3.016 201 K HA -0.225 4.099 4.320 0.007 0.000 0.262 201 K C 0.482 177.180 176.600 0.163 0.000 1.043 201 K CA 0.889 57.233 56.287 0.095 0.000 0.761 201 K CB -1.613 30.907 32.500 0.035 0.000 1.230 201 K HN 0.307 nan 8.250 nan 0.000 0.485 202 M N -0.067 119.605 119.600 0.120 0.000 2.514 202 M HA 0.126 4.610 4.480 0.007 0.000 0.258 202 M C 1.080 177.418 176.300 0.062 0.000 1.119 202 M CA 0.766 56.130 55.300 0.107 0.000 1.111 202 M CB 0.279 32.902 32.600 0.039 0.000 1.390 202 M HN 0.389 nan 8.290 nan 0.000 0.475 203 I N -3.404 117.188 120.570 0.037 0.000 3.006 203 I HA 0.672 4.846 4.170 0.007 0.000 0.306 203 I C -0.962 175.136 176.117 -0.032 0.000 1.250 203 I CA -0.936 60.265 61.300 -0.165 0.000 0.996 203 I CB 2.301 40.233 38.000 -0.114 0.000 1.261 203 I HN -0.131 nan 8.210 nan 0.000 0.442 204 S N 4.019 119.658 115.700 -0.101 0.000 2.599 204 S HA 0.820 5.294 4.470 0.007 0.000 0.294 204 S C -0.710 173.900 174.600 0.018 0.000 1.094 204 S CA -0.808 57.426 58.200 0.057 0.000 0.931 204 S CB 2.173 65.480 63.200 0.177 0.000 1.093 204 S HN 0.627 nan 8.310 nan 0.000 0.488 205 I N 1.487 122.096 120.570 0.065 0.000 2.545 205 I HA 0.436 4.610 4.170 0.007 0.000 0.292 205 I C -1.173 175.026 176.117 0.136 0.000 1.040 205 I CA -0.511 60.833 61.300 0.073 0.000 1.068 205 I CB 2.128 40.168 38.000 0.067 0.000 1.251 205 I HN 0.866 nan 8.210 nan 0.000 0.424 206 H N 5.849 124.930 119.070 0.017 0.000 2.924 206 H HA 0.342 4.902 4.556 0.007 0.000 0.333 206 H C -0.890 174.443 175.328 0.009 0.000 0.979 206 H CA -0.731 55.326 56.048 0.016 0.000 1.326 206 H CB 0.985 30.757 29.762 0.016 0.000 1.600 206 H HN 0.493 nan 8.280 nan 0.000 0.520 207 K N 5.103 125.231 120.400 -0.453 0.000 3.148 207 K HA -0.287 4.037 4.320 0.007 0.000 0.267 207 K C -0.102 176.411 176.600 -0.144 0.000 0.996 207 K CA 0.959 57.048 56.287 -0.330 0.000 0.737 207 K CB -0.860 31.386 32.500 -0.424 0.000 1.308 207 K HN 0.999 nan 8.250 nan 0.000 0.470 208 K N -2.325 118.032 120.400 -0.071 0.000 3.547 208 K HA -0.219 4.105 4.320 0.007 0.000 0.309 208 K C -0.434 176.163 176.600 -0.005 0.000 1.324 208 K CA 1.561 57.839 56.287 -0.015 0.000 0.988 208 K CB -0.759 31.721 32.500 -0.033 0.000 1.261 208 K HN 0.382 nan 8.250 nan 0.000 0.444 209 K N 1.305 121.701 120.400 -0.008 0.000 2.248 209 K HA 0.389 4.713 4.320 0.007 0.000 0.281 209 K C 0.123 176.734 176.600 0.018 0.000 1.054 209 K CA -0.279 56.013 56.287 0.009 0.000 0.903 209 K CB 0.927 33.442 32.500 0.024 0.000 1.077 209 K HN 0.085 nan 8.250 nan 0.000 0.474 210 I N 2.509 123.075 120.570 -0.006 0.000 2.331 210 I HA 0.115 4.289 4.170 0.007 0.000 0.292 210 I C 0.137 176.218 176.117 -0.060 0.000 0.998 210 I CA -0.341 60.941 61.300 -0.030 0.000 1.267 210 I CB 1.626 39.600 38.000 -0.044 0.000 1.386 210 I HN 0.437 nan 8.210 nan 0.000 0.476 211 T N 5.930 120.422 114.554 -0.103 0.000 2.771 211 T HA 0.383 4.737 4.350 0.007 0.000 0.281 211 T C -0.148 174.347 174.700 -0.341 0.000 0.982 211 T CA -0.434 61.563 62.100 -0.171 0.000 0.978 211 T CB 1.523 70.304 68.868 -0.145 0.000 0.930 211 T HN 0.177 nan 8.240 nan 0.000 0.447 212 V N 5.411 125.174 119.914 -0.251 0.000 2.383 212 V HA 0.263 4.387 4.120 0.007 0.000 0.275 212 V C 0.060 176.032 176.094 -0.204 0.000 1.036 212 V CA -0.948 61.207 62.300 -0.242 0.000 0.889 212 V CB 0.445 32.199 31.823 -0.116 0.000 0.985 212 V HN 0.809 nan 8.190 nan 0.000 0.459 213 H N 4.774 123.841 119.070 -0.006 0.000 2.620 213 H HA 0.258 4.818 4.556 0.007 0.000 0.313 213 H C 0.566 175.890 175.328 -0.007 0.000 1.075 213 H CA -0.604 55.440 56.048 -0.005 0.000 1.397 213 H CB 0.813 30.573 29.762 -0.004 0.000 1.446 213 H HN 0.644 nan 8.280 nan 0.000 0.493 214 K N 3.097 123.563 120.400 0.109 0.000 3.689 214 K HA -0.135 4.189 4.320 0.007 0.000 0.276 214 K C -1.998 174.619 176.600 0.029 0.000 0.932 214 K CA 0.260 56.579 56.287 0.054 0.000 0.758 214 K CB -0.689 31.839 32.500 0.047 0.000 1.500 214 K HN 0.430 nan 8.250 nan 0.000 0.448 215 P HA -0.165 nan 4.420 nan 0.000 0.216 215 P C 1.245 178.544 177.300 -0.003 0.000 1.153 215 P CA 1.205 64.302 63.100 -0.005 0.000 0.848 215 P CB 0.108 31.799 31.700 -0.016 0.000 0.787 216 V N 0.372 120.287 119.914 0.001 0.000 2.469 216 V HA -0.218 3.906 4.120 0.007 0.000 0.251 216 V C 2.596 178.692 176.094 0.003 0.000 1.064 216 V CA 2.519 64.819 62.300 0.001 0.000 1.066 216 V CB -1.961 29.864 31.823 0.002 0.000 0.667 216 V HN 0.202 nan 8.190 nan 0.000 0.461 217 T N 0.137 114.695 114.554 0.006 0.000 2.777 217 T HA -0.075 4.279 4.350 0.007 0.000 0.266 217 T C 1.858 176.561 174.700 0.004 0.000 1.040 217 T CA 1.311 63.415 62.100 0.007 0.000 1.141 217 T CB -0.226 68.649 68.868 0.011 0.000 0.868 217 T HN 0.313 nan 8.240 nan 0.000 0.444 218 L N 0.967 122.191 121.223 0.002 0.000 2.141 218 L HA -0.087 4.257 4.340 0.007 0.000 0.209 218 L C 2.800 179.667 176.870 -0.006 0.000 1.094 218 L CA 0.765 55.602 54.840 -0.005 0.000 0.763 218 L CB -0.616 41.436 42.059 -0.011 0.000 0.908 218 L HN 0.274 nan 8.230 nan 0.000 0.437 219 S N -0.143 115.554 115.700 -0.004 0.000 2.359 219 S HA -0.182 4.292 4.470 0.007 0.000 0.222 219 S C 0.852 175.457 174.600 0.007 0.000 1.038 219 S CA 0.989 59.190 58.200 0.000 0.000 1.051 219 S CB -0.481 62.719 63.200 0.000 0.000 0.944 219 S HN 0.401 nan 8.310 nan 0.000 0.433 220 R N 2.296 122.801 120.500 0.007 0.000 2.486 220 R HA 0.200 4.544 4.340 0.007 0.000 0.303 220 R C 0.339 176.645 176.300 0.010 0.000 0.958 220 R CA 0.455 56.561 56.100 0.010 0.000 1.077 220 R CB -0.168 30.137 30.300 0.008 0.000 0.921 220 R HN 0.501 nan 8.270 nan 0.000 0.406 221 Q N 0.000 119.810 119.800 0.017 0.000 2.315 221 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 221 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 221 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 221 Q HN 0.000 nan 8.270 nan 0.000 0.481