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 2qq3_1_D DATA FIRST_RESID 4 DATA SEQUENCE FVSIAARQEG AVGIIELARP DVLNALSRQM VAEIVAAVEA FDRNEKVRVI DATA SEQUENCE VLTGRGRAFA AGADIQEMAK DDPIRLEWLN QFADWDRLSI VKTPMIAAVN DATA SEQUENCE GLALGGGFEL ALSCDLIVAS SAAEFGFPEV NLGVMPGAGG TQRLTKLIGP DATA SEQUENCE KRALEWLWTG ARMSAKEAEQ LGIVNRVVSP ELLMEETMRL AGRLAEQPPL DATA SEQUENCE ALRLIKEAVQ KAVDYPLYEG MQFERKNFYL LFASEDQKEG MAAFLEKRKP DATA SEQUENCE RFQGK 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.782 175.800 -0.030 0.000 0.967 4 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 4 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 5 V N -2.601 117.419 119.914 0.176 0.000 3.645 5 V HA 0.305 4.427 4.120 0.004 0.000 0.275 5 V C 0.638 176.768 176.094 0.059 0.000 1.356 5 V CA 1.035 63.386 62.300 0.084 0.000 1.051 5 V CB 0.853 32.707 31.823 0.051 0.000 0.828 5 V HN 0.606 nan 8.190 nan 0.000 0.441 6 S N 1.134 116.865 115.700 0.052 0.000 2.603 6 S HA 0.574 5.046 4.470 0.004 0.000 0.232 6 S C 0.373 174.954 174.600 -0.033 0.000 1.016 6 S CA 0.248 58.448 58.200 -0.001 0.000 0.976 6 S CB 0.106 63.291 63.200 -0.024 0.000 0.921 6 S HN 0.772 nan 8.310 nan 0.000 0.516 7 I N -2.411 118.150 120.570 -0.015 0.000 3.102 7 I HA 0.928 5.100 4.170 0.004 0.000 0.310 7 I C -1.667 174.481 176.117 0.052 0.000 1.246 7 I CA -1.570 59.696 61.300 -0.057 0.000 0.979 7 I CB 1.975 39.842 38.000 -0.222 0.000 1.267 7 I HN -0.114 nan 8.210 nan 0.000 0.451 8 A N 2.665 125.512 122.820 0.046 0.000 2.353 8 A HA 0.904 5.227 4.320 0.004 0.000 0.299 8 A C -0.524 177.138 177.584 0.129 0.000 1.089 8 A CA -0.394 51.712 52.037 0.116 0.000 0.736 8 A CB 1.214 20.260 19.000 0.077 0.000 1.195 8 A HN 1.211 nan 8.150 nan 0.000 0.447 9 A N 2.481 125.426 122.820 0.208 0.000 2.312 9 A HA 0.879 5.202 4.320 0.004 0.000 0.326 9 A C 0.144 177.889 177.584 0.270 0.000 1.172 9 A CA -0.605 51.589 52.037 0.261 0.000 0.821 9 A CB 0.806 19.940 19.000 0.223 0.000 1.166 9 A HN 0.971 nan 8.150 nan 0.000 0.493 10 R N 0.953 121.656 120.500 0.338 0.000 2.626 10 R HA 0.466 4.809 4.340 0.004 0.000 0.274 10 R C -1.431 174.989 176.300 0.200 0.000 1.031 10 R CA -0.402 55.831 56.100 0.223 0.000 0.898 10 R CB 1.625 31.996 30.300 0.118 0.000 1.222 10 R HN 0.855 nan 8.270 nan 0.000 0.455 11 Q N 2.817 122.708 119.800 0.151 0.000 2.341 11 Q HA 0.279 4.621 4.340 0.004 0.000 0.268 11 Q C -1.406 174.606 176.000 0.021 0.000 1.013 11 Q CA -0.470 55.370 55.803 0.061 0.000 0.798 11 Q CB 1.749 30.574 28.738 0.146 0.000 1.253 11 Q HN 0.582 nan 8.270 nan 0.000 0.457 12 E N 3.303 123.488 120.200 -0.025 0.000 2.186 12 E HA 0.428 4.780 4.350 0.004 0.000 0.255 12 E C 0.070 176.656 176.600 -0.025 0.000 0.881 12 E CA -0.023 56.368 56.400 -0.014 0.000 0.752 12 E CB 1.491 31.182 29.700 -0.015 0.000 1.176 12 E HN 0.999 nan 8.360 nan 0.000 0.421 13 G N 3.039 111.834 108.800 -0.009 0.000 2.556 13 G HA2 -0.382 3.580 3.960 0.004 0.000 0.283 13 G HA3 -0.382 3.580 3.960 0.004 0.000 0.283 13 G C 0.576 175.466 174.900 -0.017 0.000 1.177 13 G CA 0.015 45.109 45.100 -0.009 0.000 0.978 13 G HN 0.673 nan 8.290 nan 0.000 0.554 14 A N -0.617 122.189 122.820 -0.023 0.000 2.462 14 A HA 0.645 4.967 4.320 0.004 0.000 0.261 14 A C 0.304 177.846 177.584 -0.069 0.000 1.323 14 A CA 1.039 53.059 52.037 -0.029 0.000 0.913 14 A CB 0.031 19.025 19.000 -0.010 0.000 1.028 14 A HN 1.521 nan 8.150 nan 0.000 0.511 15 V N 0.187 120.041 119.914 -0.101 0.000 2.444 15 V HA 0.611 4.733 4.120 0.004 0.000 0.294 15 V C 0.592 176.507 176.094 -0.298 0.000 1.022 15 V CA -0.457 61.745 62.300 -0.163 0.000 0.850 15 V CB 1.522 33.280 31.823 -0.108 0.000 0.992 15 V HN 0.420 nan 8.190 nan 0.000 0.426 16 G N 4.879 113.345 108.800 -0.557 0.000 2.338 16 G HA2 0.702 4.664 3.960 0.004 0.000 0.298 16 G HA3 0.702 4.664 3.960 0.004 0.000 0.298 16 G C -0.738 173.735 174.900 -0.712 0.000 1.140 16 G CA -0.384 43.982 45.100 -1.224 0.000 0.860 16 G HN 0.621 nan 8.290 nan 0.000 0.470 17 I N 2.226 122.576 120.570 -0.366 0.000 2.406 17 I HA 0.377 4.549 4.170 0.004 0.000 0.290 17 I C -0.456 175.740 176.117 0.131 0.000 0.999 17 I CA -0.612 60.648 61.300 -0.066 0.000 1.124 17 I CB 2.133 40.121 38.000 -0.019 0.000 1.289 17 I HN 0.208 nan 8.210 nan 0.000 0.441 18 I N 5.870 126.514 120.570 0.123 0.000 2.382 18 I HA 0.306 4.479 4.170 0.004 0.000 0.286 18 I C -0.312 175.826 176.117 0.036 0.000 1.002 18 I CA -0.435 60.936 61.300 0.119 0.000 1.135 18 I CB 1.503 39.562 38.000 0.099 0.000 1.288 18 I HN 0.540 nan 8.210 nan 0.000 0.448 19 E N 6.809 127.020 120.200 0.019 0.000 2.113 19 E HA 0.416 4.769 4.350 0.004 0.000 0.273 19 E C -0.871 175.692 176.600 -0.061 0.000 0.924 19 E CA -0.699 55.693 56.400 -0.014 0.000 0.764 19 E CB 1.758 31.464 29.700 0.011 0.000 1.104 19 E HN 0.459 nan 8.360 nan 0.000 0.406 20 L N 2.371 123.522 121.223 -0.121 0.000 2.462 20 L HA 0.191 4.533 4.340 0.004 0.000 0.272 20 L C 0.402 177.216 176.870 -0.093 0.000 1.166 20 L CA -0.099 54.651 54.840 -0.150 0.000 0.880 20 L CB 0.375 42.282 42.059 -0.254 0.000 1.142 20 L HN 0.577 nan 8.230 nan 0.000 0.473 21 A N 5.049 127.831 122.820 -0.064 0.000 3.165 21 A HA 0.497 4.820 4.320 0.004 0.000 0.331 21 A C 0.172 177.741 177.584 -0.024 0.000 1.034 21 A CA -0.532 51.486 52.037 -0.032 0.000 0.906 21 A CB -0.021 18.974 19.000 -0.007 0.000 1.054 21 A HN 0.633 nan 8.150 nan 0.000 0.484 22 R N 1.179 121.660 120.500 -0.032 0.000 2.647 22 R HA 0.194 4.536 4.340 0.004 0.000 0.295 22 R C -2.447 173.841 176.300 -0.019 0.000 1.267 22 R CA -1.352 54.736 56.100 -0.020 0.000 1.386 22 R CB 0.505 30.793 30.300 -0.020 0.000 1.309 22 R HN 0.403 nan 8.270 nan 0.000 0.692 23 P HA -0.189 nan 4.420 nan 0.000 0.221 23 P C 0.588 177.883 177.300 -0.007 0.000 1.145 23 P CA 1.241 64.332 63.100 -0.014 0.000 0.795 23 P CB 0.266 31.960 31.700 -0.011 0.000 0.775 24 D N 0.726 121.124 120.400 -0.004 0.000 2.263 24 D HA -0.102 4.540 4.640 0.004 0.000 0.208 24 D C 1.380 177.681 176.300 0.002 0.000 0.971 24 D CA 1.276 55.275 54.000 -0.000 0.000 0.867 24 D CB -0.768 40.033 40.800 0.002 0.000 0.929 24 D HN 0.245 nan 8.370 nan 0.000 0.492 25 V N -2.640 117.275 119.914 0.001 0.000 3.070 25 V HA 0.313 4.435 4.120 0.004 0.000 0.345 25 V C 0.968 177.064 176.094 0.004 0.000 1.403 25 V CA -0.660 61.644 62.300 0.005 0.000 1.155 25 V CB -0.539 31.289 31.823 0.009 0.000 1.140 25 V HN 0.091 nan 8.190 nan 0.000 0.505 26 L N 0.657 121.879 121.223 -0.003 0.000 3.843 26 L HA -0.268 4.075 4.340 0.004 0.000 0.411 26 L C 0.735 177.597 176.870 -0.014 0.000 1.205 26 L CA 0.618 55.455 54.840 -0.006 0.000 0.945 26 L CB -2.135 39.925 42.059 0.002 0.000 1.929 26 L HN 0.741 nan 8.230 nan 0.000 0.934 27 N N -2.322 116.362 118.700 -0.026 0.000 2.735 27 N HA -0.177 4.566 4.740 0.004 0.000 0.248 27 N C 0.622 176.119 175.510 -0.023 0.000 1.083 27 N CA 1.258 54.279 53.050 -0.048 0.000 0.703 27 N CB -0.677 37.746 38.487 -0.106 0.000 1.005 27 N HN 0.714 nan 8.380 nan 0.000 0.550 28 A N 0.445 123.269 122.820 0.007 0.000 2.548 28 A HA 0.238 4.561 4.320 0.004 0.000 0.247 28 A C 0.913 178.522 177.584 0.043 0.000 1.067 28 A CA 0.112 52.171 52.037 0.038 0.000 0.757 28 A CB 0.173 19.197 19.000 0.041 0.000 0.996 28 A HN 0.355 nan 8.150 nan 0.000 0.504 29 L N 3.922 125.195 121.223 0.083 0.000 2.342 29 L HA 0.198 4.540 4.340 0.004 0.000 0.285 29 L C 0.974 177.910 176.870 0.110 0.000 1.095 29 L CA -0.241 54.659 54.840 0.101 0.000 0.843 29 L CB 0.160 42.339 42.059 0.199 0.000 1.201 29 L HN 0.881 nan 8.230 nan 0.000 0.445 30 S N 2.859 118.596 115.700 0.062 0.000 2.693 30 S HA 0.391 4.863 4.470 0.004 0.000 0.276 30 S C 1.054 175.685 174.600 0.052 0.000 1.192 30 S CA -0.881 57.353 58.200 0.056 0.000 0.994 30 S CB 1.647 64.865 63.200 0.030 0.000 1.012 30 S HN 0.579 nan 8.310 nan 0.000 0.550 31 R N -0.026 120.501 120.500 0.044 0.000 2.120 31 R HA -0.120 4.222 4.340 0.004 0.000 0.234 31 R C 2.311 178.608 176.300 -0.005 0.000 1.123 31 R CA 1.511 57.626 56.100 0.026 0.000 0.975 31 R CB -0.437 29.867 30.300 0.007 0.000 0.866 31 R HN 0.734 nan 8.270 nan 0.000 0.446 32 Q N 0.958 120.756 119.800 -0.003 0.000 2.079 32 Q HA -0.102 4.240 4.340 0.004 0.000 0.200 32 Q C 1.963 177.943 176.000 -0.034 0.000 0.974 32 Q CA 1.556 57.353 55.803 -0.011 0.000 0.840 32 Q CB -0.107 28.633 28.738 0.003 0.000 0.898 32 Q HN 0.268 nan 8.270 nan 0.000 0.430 33 M N -1.093 118.484 119.600 -0.039 0.000 2.117 33 M HA -0.149 4.333 4.480 0.004 0.000 0.262 33 M C 1.708 177.925 176.300 -0.139 0.000 1.065 33 M CA 1.337 56.590 55.300 -0.078 0.000 1.114 33 M CB 0.009 32.574 32.600 -0.058 0.000 1.361 33 M HN 0.164 nan 8.290 nan 0.000 0.408 34 V N 0.723 120.558 119.914 -0.132 0.000 2.332 34 V HA -0.275 3.847 4.120 0.004 0.000 0.248 34 V C 2.631 178.579 176.094 -0.243 0.000 1.055 34 V CA 1.952 64.100 62.300 -0.253 0.000 1.038 34 V CB -1.451 30.214 31.823 -0.263 0.000 0.651 34 V HN 0.652 nan 8.190 nan 0.000 0.450 35 A N -0.455 122.275 122.820 -0.150 0.000 1.933 35 A HA -0.244 4.078 4.320 0.004 0.000 0.218 35 A C 2.186 179.695 177.584 -0.126 0.000 1.175 35 A CA 1.902 53.872 52.037 -0.111 0.000 0.628 35 A CB -0.416 18.554 19.000 -0.051 0.000 0.814 35 A HN 0.648 nan 8.150 nan 0.000 0.444 36 E N -0.356 119.749 120.200 -0.159 0.000 2.072 36 E HA -0.116 4.236 4.350 0.004 0.000 0.191 36 E C 1.924 178.238 176.600 -0.477 0.000 0.985 36 E CA 1.082 57.308 56.400 -0.289 0.000 0.801 36 E CB -0.296 29.211 29.700 -0.321 0.000 0.750 36 E HN 0.696 nan 8.360 nan 0.000 0.452 37 I N 1.003 121.351 120.570 -0.371 0.000 2.163 37 I HA -0.274 3.898 4.170 0.004 0.000 0.243 37 I C 2.417 178.379 176.117 -0.259 0.000 1.085 37 I CA 0.925 62.027 61.300 -0.331 0.000 1.347 37 I CB -0.279 37.550 38.000 -0.286 0.000 1.044 37 I HN -0.018 nan 8.210 nan 0.000 0.408 38 V N 1.004 120.781 119.914 -0.230 0.000 2.343 38 V HA -0.297 3.826 4.120 0.004 0.000 0.247 38 V C 2.701 178.728 176.094 -0.112 0.000 1.051 38 V CA 1.993 64.198 62.300 -0.158 0.000 1.036 38 V CB -1.029 30.709 31.823 -0.142 0.000 0.654 38 V HN 0.506 nan 8.190 nan 0.000 0.451 39 A N -0.072 122.680 122.820 -0.114 0.000 1.902 39 A HA -0.082 4.240 4.320 0.004 0.000 0.217 39 A C 2.408 179.956 177.584 -0.059 0.000 1.181 39 A CA 2.053 54.069 52.037 -0.035 0.000 0.623 39 A CB -0.708 18.341 19.000 0.081 0.000 0.818 39 A HN 0.560 nan 8.150 nan 0.000 0.443 40 A N -0.671 122.027 122.820 -0.204 0.000 1.898 40 A HA 0.059 4.381 4.320 0.004 0.000 0.216 40 A C 2.224 179.679 177.584 -0.214 0.000 1.181 40 A CA 1.634 53.505 52.037 -0.276 0.000 0.620 40 A CB -0.878 17.850 19.000 -0.453 0.000 0.819 40 A HN 0.353 nan 8.150 nan 0.000 0.442 41 V N 0.391 120.260 119.914 -0.074 0.000 2.295 41 V HA -0.267 3.855 4.120 0.004 0.000 0.246 41 V C 2.385 178.516 176.094 0.061 0.000 1.049 41 V CA 2.302 64.640 62.300 0.063 0.000 1.024 41 V CB -0.862 30.975 31.823 0.023 0.000 0.648 41 V HN 0.642 nan 8.190 nan 0.000 0.447 42 E N 0.196 120.398 120.200 0.003 0.000 2.150 42 E HA -0.149 4.204 4.350 0.004 0.000 0.193 42 E C 2.292 178.901 176.600 0.016 0.000 0.985 42 E CA 1.145 57.555 56.400 0.016 0.000 0.814 42 E CB -0.282 29.419 29.700 0.002 0.000 0.752 42 E HN 0.617 nan 8.360 nan 0.000 0.466 43 A N 1.066 123.864 122.820 -0.037 0.000 1.873 43 A HA -0.156 4.167 4.320 0.004 0.000 0.215 43 A C 1.840 179.427 177.584 0.004 0.000 1.186 43 A CA 1.060 53.056 52.037 -0.068 0.000 0.616 43 A CB -0.655 18.239 19.000 -0.178 0.000 0.823 43 A HN 0.137 nan 8.150 nan 0.000 0.442 44 F N 0.442 120.411 119.950 0.031 0.000 2.171 44 F HA -0.130 4.399 4.527 0.004 0.000 0.300 44 F C 2.061 177.872 175.800 0.019 0.000 1.090 44 F CA 1.328 59.343 58.000 0.025 0.000 1.293 44 F CB -0.869 38.143 39.000 0.019 0.000 1.013 44 F HN 0.397 nan 8.300 nan 0.000 0.486 45 D N -0.051 120.471 120.400 0.204 0.000 2.097 45 D HA -0.163 4.479 4.640 0.004 0.000 0.195 45 D C 2.278 178.631 176.300 0.088 0.000 0.989 45 D CA 1.437 55.507 54.000 0.117 0.000 0.827 45 D CB -0.022 40.827 40.800 0.082 0.000 0.966 45 D HN 0.102 nan 8.370 nan 0.000 0.456 46 R N -0.190 120.355 120.500 0.074 0.000 2.115 46 R HA -0.048 4.294 4.340 0.004 0.000 0.230 46 R C 0.573 176.910 176.300 0.062 0.000 1.111 46 R CA 0.462 56.595 56.100 0.055 0.000 0.976 46 R CB -0.586 29.737 30.300 0.038 0.000 0.870 46 R HN 0.145 nan 8.270 nan 0.000 0.445 47 N N 2.434 121.188 118.700 0.089 0.000 2.416 47 N HA -0.072 4.671 4.740 0.004 0.000 0.271 47 N C -0.102 175.455 175.510 0.079 0.000 1.245 47 N CA 0.445 53.550 53.050 0.092 0.000 0.940 47 N CB 0.700 39.274 38.487 0.146 0.000 1.175 47 N HN 0.160 nan 8.380 nan 0.000 0.483 48 E N 2.022 122.255 120.200 0.055 0.000 2.505 48 E HA -0.064 4.288 4.350 0.004 0.000 0.197 48 E C 0.452 177.077 176.600 0.041 0.000 1.111 48 E CA 0.383 56.809 56.400 0.043 0.000 0.887 48 E CB 0.363 30.083 29.700 0.033 0.000 0.913 48 E HN 0.423 nan 8.360 nan 0.000 0.517 49 K N -0.246 120.185 120.400 0.050 0.000 2.354 49 K HA 0.128 4.451 4.320 0.004 0.000 0.194 49 K C 0.182 176.802 176.600 0.034 0.000 1.038 49 K CA 0.138 56.450 56.287 0.042 0.000 1.052 49 K CB 0.973 33.501 32.500 0.047 0.000 0.861 49 K HN -0.096 nan 8.250 nan 0.000 0.535 50 V N 2.815 122.756 119.914 0.045 0.000 2.333 50 V HA 0.274 4.397 4.120 0.004 0.000 0.274 50 V C 1.021 177.113 176.094 -0.003 0.000 1.028 50 V CA -0.352 61.950 62.300 0.004 0.000 0.851 50 V CB 1.335 33.174 31.823 0.027 0.000 1.000 50 V HN 0.111 nan 8.190 nan 0.000 0.456 51 R N 2.946 123.432 120.500 -0.024 0.000 2.265 51 R HA 0.335 4.678 4.340 0.004 0.000 0.194 51 R C -0.335 175.948 176.300 -0.029 0.000 0.931 51 R CA 0.327 56.418 56.100 -0.015 0.000 1.032 51 R CB 0.859 31.155 30.300 -0.006 0.000 0.980 51 R HN 0.531 nan 8.270 nan 0.000 0.497 52 V N 1.263 121.140 119.914 -0.061 0.000 2.971 52 V HA 0.411 4.533 4.120 0.004 0.000 0.309 52 V C -0.772 175.248 176.094 -0.125 0.000 1.130 52 V CA -0.836 61.424 62.300 -0.067 0.000 0.964 52 V CB 2.902 34.691 31.823 -0.056 0.000 1.029 52 V HN 0.007 nan 8.190 nan 0.000 0.427 53 I N 3.063 123.579 120.570 -0.089 0.000 2.436 53 I HA 0.599 4.771 4.170 0.004 0.000 0.289 53 I C -0.894 175.190 176.117 -0.054 0.000 1.010 53 I CA -0.858 60.372 61.300 -0.117 0.000 1.098 53 I CB 2.138 40.128 38.000 -0.017 0.000 1.266 53 I HN 0.274 nan 8.210 nan 0.000 0.434 54 V N 7.111 126.985 119.914 -0.066 0.000 2.555 54 V HA 0.516 4.638 4.120 0.004 0.000 0.302 54 V C -0.181 175.942 176.094 0.049 0.000 1.038 54 V CA -0.576 61.724 62.300 0.001 0.000 0.887 54 V CB 2.106 33.922 31.823 -0.011 0.000 0.991 54 V HN 0.460 nan 8.190 nan 0.000 0.434 55 L N 3.738 125.029 121.223 0.113 0.000 2.365 55 L HA 0.841 5.184 4.340 0.004 0.000 0.273 55 L C -0.179 176.859 176.870 0.279 0.000 1.000 55 L CA -0.158 54.779 54.840 0.162 0.000 0.819 55 L CB 2.147 44.330 42.059 0.207 0.000 1.284 55 L HN 0.717 nan 8.230 nan 0.000 0.418 56 T N 0.929 115.593 114.554 0.184 0.000 2.769 56 T HA 0.650 5.002 4.350 0.004 0.000 0.306 56 T C -0.952 173.746 174.700 -0.002 0.000 1.400 56 T CA -0.355 61.893 62.100 0.246 0.000 1.007 56 T CB 2.020 70.991 68.868 0.171 0.000 1.392 56 T HN 0.753 nan 8.240 nan 0.000 0.500 57 G N 1.540 110.359 108.800 0.032 0.000 2.372 57 G HA2 0.588 4.550 3.960 0.004 0.000 0.323 57 G HA3 0.588 4.550 3.960 0.004 0.000 0.323 57 G C -0.705 174.184 174.900 -0.019 0.000 1.152 57 G CA -0.606 44.436 45.100 -0.097 0.000 0.906 57 G HN 0.797 nan 8.290 nan 0.000 0.460 58 R N 1.685 122.162 120.500 -0.039 0.000 2.490 58 R HA 0.547 4.889 4.340 0.004 0.000 0.280 58 R C 0.947 177.239 176.300 -0.013 0.000 1.077 58 R CA 1.186 57.277 56.100 -0.015 0.000 1.065 58 R CB 0.377 30.667 30.300 -0.017 0.000 1.003 58 R HN 1.282 nan 8.270 nan 0.000 0.470 59 G N 3.060 111.858 108.800 -0.004 0.000 2.545 59 G HA2 -0.316 3.646 3.960 0.004 0.000 0.216 59 G HA3 -0.316 3.646 3.960 0.004 0.000 0.216 59 G C 0.087 174.987 174.900 -0.001 0.000 1.314 59 G CA 0.076 45.174 45.100 -0.004 0.000 0.906 59 G HN 0.775 nan 8.290 nan 0.000 0.563 60 R N 0.024 120.522 120.500 -0.004 0.000 2.297 60 R HA 0.625 4.968 4.340 0.004 0.000 0.197 60 R C 0.956 177.251 176.300 -0.007 0.000 0.943 60 R CA 1.390 57.486 56.100 -0.007 0.000 1.038 60 R CB 0.139 30.433 30.300 -0.011 0.000 0.957 60 R HN 1.667 nan 8.270 nan 0.000 0.484 61 A N 0.204 123.024 122.820 -0.000 0.000 2.401 61 A HA 0.448 4.771 4.320 0.004 0.000 0.310 61 A C -0.420 177.194 177.584 0.050 0.000 1.075 61 A CA -0.908 51.137 52.037 0.013 0.000 0.746 61 A CB 0.851 19.850 19.000 -0.001 0.000 1.277 61 A HN 0.198 nan 8.150 nan 0.000 0.425 62 F N 2.064 121.974 119.950 -0.067 0.000 2.053 62 F HA 0.432 4.962 4.527 0.005 0.000 0.292 62 F C 0.890 176.687 175.800 -0.005 0.000 1.125 62 F CA 1.605 59.582 58.000 -0.037 0.000 1.193 62 F CB 0.112 39.081 39.000 -0.051 0.000 0.996 62 F HN 0.782 nan 8.300 nan 0.000 0.470 63 A N -0.375 122.498 122.820 0.087 0.000 2.480 63 A HA 0.679 5.002 4.320 0.004 0.000 0.289 63 A C -1.042 176.599 177.584 0.096 0.000 1.044 63 A CA -0.171 51.871 52.037 0.008 0.000 0.761 63 A CB 0.239 19.206 19.000 -0.055 0.000 1.289 63 A HN 0.643 nan 8.150 nan 0.000 0.401 64 A N 2.281 125.132 122.820 0.052 0.000 3.016 64 A HA 0.674 4.997 4.320 0.004 0.000 0.303 64 A C 1.140 178.766 177.584 0.070 0.000 1.507 64 A CA 0.755 52.821 52.037 0.048 0.000 1.196 64 A CB -1.047 17.965 19.000 0.021 0.000 1.169 64 A HN 2.886 nan 8.150 nan 0.000 0.544 65 G N 0.291 109.155 108.800 0.107 0.000 2.725 65 G HA2 0.375 4.337 3.960 0.004 0.000 0.220 65 G HA3 0.375 4.337 3.960 0.004 0.000 0.220 65 G C 0.157 175.142 174.900 0.142 0.000 1.357 65 G CA -0.344 44.834 45.100 0.130 0.000 0.866 65 G HN 2.028 nan 8.290 nan 0.000 0.548 66 A N -0.956 121.951 122.820 0.144 0.000 2.284 66 A HA 0.715 5.037 4.320 0.004 0.000 0.317 66 A C 0.082 177.729 177.584 0.105 0.000 1.120 66 A CA 0.522 52.648 52.037 0.148 0.000 0.900 66 A CB 1.191 20.296 19.000 0.175 0.000 1.319 66 A HN 1.067 nan 8.150 nan 0.000 0.494 67 D N 0.838 121.295 120.400 0.094 0.000 2.359 67 D HA 0.135 4.778 4.640 0.004 0.000 0.250 67 D C 0.785 177.125 176.300 0.067 0.000 1.264 67 D CA -0.268 53.772 54.000 0.068 0.000 0.911 67 D CB 0.272 41.105 40.800 0.056 0.000 1.056 67 D HN 0.270 nan 8.370 nan 0.000 0.499 68 I N 3.198 123.805 120.570 0.062 0.000 2.333 68 I HA -0.197 3.975 4.170 0.004 0.000 0.246 68 I C 2.301 178.446 176.117 0.047 0.000 1.106 68 I CA 0.756 62.091 61.300 0.059 0.000 1.411 68 I CB -0.960 37.074 38.000 0.057 0.000 1.082 68 I HN 0.588 nan 8.210 nan 0.000 0.420 69 Q N 1.297 121.121 119.800 0.040 0.000 2.077 69 Q HA -0.288 4.054 4.340 0.004 0.000 0.206 69 Q C 2.142 178.161 176.000 0.032 0.000 0.989 69 Q CA 2.212 58.035 55.803 0.033 0.000 0.853 69 Q CB -0.128 28.627 28.738 0.028 0.000 0.907 69 Q HN 0.529 nan 8.270 nan 0.000 0.418 70 E N -0.103 120.117 120.200 0.034 0.000 2.171 70 E HA -0.207 4.145 4.350 0.004 0.000 0.197 70 E C 1.670 178.289 176.600 0.032 0.000 0.997 70 E CA 1.716 58.134 56.400 0.031 0.000 0.810 70 E CB -0.047 29.673 29.700 0.033 0.000 0.738 70 E HN 0.623 nan 8.360 nan 0.000 0.467 71 M N -3.318 116.305 119.600 0.038 0.000 2.306 71 M HA 0.471 4.954 4.480 0.004 0.000 0.292 71 M C 1.699 178.023 176.300 0.040 0.000 1.018 71 M CA 0.272 55.596 55.300 0.039 0.000 1.007 71 M CB 0.925 33.553 32.600 0.047 0.000 1.510 71 M HN -0.029 nan 8.290 nan 0.000 0.537 72 A N 2.056 124.899 122.820 0.038 0.000 1.986 72 A HA -0.084 4.238 4.320 0.004 0.000 0.220 72 A C 2.020 179.623 177.584 0.032 0.000 1.171 72 A CA 1.419 53.477 52.037 0.035 0.000 0.640 72 A CB -0.264 18.755 19.000 0.032 0.000 0.811 72 A HN 0.511 nan 8.150 nan 0.000 0.451 73 K N 0.272 120.690 120.400 0.030 0.000 2.414 73 K HA 0.133 4.455 4.320 0.004 0.000 0.204 73 K C -0.934 175.685 176.600 0.030 0.000 1.026 73 K CA -0.234 56.070 56.287 0.028 0.000 1.108 73 K CB 0.236 32.751 32.500 0.024 0.000 0.855 73 K HN 0.368 nan 8.250 nan 0.000 0.517 74 D N 2.797 123.217 120.400 0.034 0.000 2.382 74 D HA 0.004 4.646 4.640 0.004 0.000 0.240 74 D C 0.264 176.587 176.300 0.038 0.000 1.146 74 D CA 0.480 54.503 54.000 0.037 0.000 0.897 74 D CB 0.872 41.695 40.800 0.038 0.000 1.197 74 D HN 0.219 nan 8.370 nan 0.000 0.432 75 D N -0.045 120.380 120.400 0.042 0.000 2.467 75 D HA 0.266 4.908 4.640 0.004 0.000 0.245 75 D C -2.212 174.112 176.300 0.039 0.000 1.038 75 D CA -1.573 52.450 54.000 0.039 0.000 1.038 75 D CB 1.666 42.490 40.800 0.041 0.000 1.278 75 D HN -0.077 nan 8.370 nan 0.000 0.564 76 P HA -0.076 nan 4.420 nan 0.000 0.215 76 P C 1.664 178.968 177.300 0.007 0.000 1.153 76 P CA 0.739 63.849 63.100 0.017 0.000 0.853 76 P CB 0.190 31.893 31.700 0.005 0.000 0.788 77 I N -0.409 120.175 120.570 0.023 0.000 2.226 77 I HA -0.181 3.991 4.170 0.004 0.000 0.245 77 I C 2.450 178.639 176.117 0.121 0.000 1.100 77 I CA 1.449 62.770 61.300 0.035 0.000 1.374 77 I CB -1.418 36.645 38.000 0.103 0.000 1.057 77 I HN -0.022 nan 8.210 nan 0.000 0.413 78 R N 1.998 122.577 120.500 0.131 0.000 2.083 78 R HA -0.132 4.210 4.340 0.004 0.000 0.237 78 R C 2.146 178.517 176.300 0.120 0.000 1.137 78 R CA 1.706 57.896 56.100 0.149 0.000 0.951 78 R CB -1.072 29.284 30.300 0.093 0.000 0.851 78 R HN 0.330 nan 8.270 nan 0.000 0.434 79 L N 0.268 121.529 121.223 0.064 0.000 2.056 79 L HA -0.099 4.243 4.340 0.004 0.000 0.207 79 L C 2.578 179.461 176.870 0.023 0.000 1.078 79 L CA 1.692 56.554 54.840 0.036 0.000 0.749 79 L CB -0.622 41.460 42.059 0.039 0.000 0.901 79 L HN 0.309 nan 8.230 nan 0.000 0.433 80 E N 0.014 120.199 120.200 -0.025 0.000 2.058 80 E HA -0.251 4.101 4.350 0.004 0.000 0.194 80 E C 2.013 178.541 176.600 -0.121 0.000 0.997 80 E CA 1.826 58.148 56.400 -0.129 0.000 0.801 80 E CB -0.388 29.143 29.700 -0.281 0.000 0.746 80 E HN 0.397 nan 8.360 nan 0.000 0.450 81 W N 0.228 121.536 121.300 0.012 0.000 2.388 81 W HA 0.015 4.677 4.660 0.004 0.000 0.294 81 W C 2.292 178.811 176.519 0.001 0.000 1.212 81 W CA 0.325 57.675 57.345 0.008 0.000 1.271 81 W CB -0.189 29.274 29.460 0.006 0.000 1.126 81 W HN 0.130 nan 8.180 nan 0.000 0.535 82 L N 0.910 122.259 121.223 0.209 0.000 2.017 82 L HA -0.235 4.107 4.340 0.004 0.000 0.208 82 L C 1.074 177.979 176.870 0.059 0.000 1.073 82 L CA 1.458 56.359 54.840 0.103 0.000 0.745 82 L CB -0.546 41.536 42.059 0.039 0.000 0.894 82 L HN 0.099 nan 8.230 nan 0.000 0.432 83 N N 0.480 119.202 118.700 0.037 0.000 2.725 83 N HA -0.271 4.471 4.740 0.004 0.000 0.251 83 N C 1.150 176.654 175.510 -0.009 0.000 1.031 83 N CA 1.056 54.128 53.050 0.036 0.000 0.720 83 N CB -0.692 37.838 38.487 0.072 0.000 0.930 83 N HN 0.673 nan 8.380 nan 0.000 0.543 84 Q N -1.469 118.239 119.800 -0.154 0.000 2.226 84 Q HA -0.151 4.192 4.340 0.004 0.000 0.204 84 Q C 0.995 176.918 176.000 -0.129 0.000 0.975 84 Q CA 1.434 57.106 55.803 -0.218 0.000 0.866 84 Q CB -0.388 28.112 28.738 -0.397 0.000 0.915 84 Q HN 0.486 nan 8.270 nan 0.000 0.440 85 F N 1.052 121.116 119.950 0.189 0.000 2.802 85 F HA 0.232 4.762 4.527 0.004 0.000 0.300 85 F C 2.266 178.206 175.800 0.234 0.000 1.168 85 F CA 0.302 58.452 58.000 0.251 0.000 1.433 85 F CB -0.378 38.666 39.000 0.073 0.000 1.115 85 F HN 0.204 nan 8.300 nan 0.000 0.582 86 A N -0.179 122.794 122.820 0.256 0.000 2.015 86 A HA -0.155 4.167 4.320 0.004 0.000 0.219 86 A C 2.001 179.684 177.584 0.164 0.000 1.163 86 A CA 1.709 53.854 52.037 0.180 0.000 0.646 86 A CB -0.536 18.532 19.000 0.113 0.000 0.806 86 A HN 0.185 nan 8.150 nan 0.000 0.448 87 D N -1.192 119.299 120.400 0.153 0.000 2.144 87 D HA -0.135 4.508 4.640 0.004 0.000 0.200 87 D C 1.540 177.865 176.300 0.042 0.000 0.978 87 D CA 0.921 54.948 54.000 0.046 0.000 0.833 87 D CB -0.308 40.466 40.800 -0.044 0.000 0.961 87 D HN 0.711 nan 8.370 nan 0.000 0.470 88 W N 1.466 122.834 121.300 0.113 0.000 2.402 88 W HA -0.050 4.612 4.660 0.003 0.000 0.286 88 W C 1.979 178.549 176.519 0.086 0.000 1.221 88 W CA 0.476 57.895 57.345 0.122 0.000 1.257 88 W CB -0.165 29.412 29.460 0.195 0.000 1.120 88 W HN -0.082 nan 8.180 nan 0.000 0.551 89 D N -0.237 120.341 120.400 0.296 0.000 2.178 89 D HA -0.126 4.517 4.640 0.004 0.000 0.201 89 D C 2.001 178.371 176.300 0.116 0.000 0.980 89 D CA 1.152 55.258 54.000 0.177 0.000 0.842 89 D CB -0.372 40.513 40.800 0.142 0.000 0.948 89 D HN 0.245 nan 8.370 nan 0.000 0.472 90 R N 0.140 120.695 120.500 0.092 0.000 2.092 90 R HA 0.006 4.349 4.340 0.004 0.000 0.231 90 R C 2.536 178.857 176.300 0.035 0.000 1.119 90 R CA 0.456 56.585 56.100 0.048 0.000 0.970 90 R CB -0.219 30.095 30.300 0.023 0.000 0.864 90 R HN 0.207 nan 8.270 nan 0.000 0.440 91 L N 0.090 121.331 121.223 0.030 0.000 2.017 91 L HA -0.188 4.154 4.340 0.004 0.000 0.208 91 L C 2.322 179.228 176.870 0.060 0.000 1.073 91 L CA 1.227 56.079 54.840 0.020 0.000 0.745 91 L CB -0.421 41.633 42.059 -0.007 0.000 0.894 91 L HN 0.163 nan 8.230 nan 0.000 0.432 92 S N 0.484 116.240 115.700 0.093 0.000 2.387 92 S HA -0.179 4.293 4.470 0.004 0.000 0.230 92 S C 1.716 176.347 174.600 0.051 0.000 1.035 92 S CA 1.749 59.998 58.200 0.080 0.000 1.014 92 S CB -0.362 62.891 63.200 0.088 0.000 0.836 92 S HN 0.566 nan 8.310 nan 0.000 0.466 93 I N -0.935 119.663 120.570 0.047 0.000 3.793 93 I HA 0.244 4.417 4.170 0.004 0.000 0.315 93 I C -0.051 176.087 176.117 0.034 0.000 1.275 93 I CA -0.278 61.044 61.300 0.036 0.000 1.214 93 I CB -0.207 37.815 38.000 0.036 0.000 1.018 93 I HN -0.128 nan 8.210 nan 0.000 0.439 94 V N 2.948 122.883 119.914 0.036 0.000 2.540 94 V HA -0.010 4.113 4.120 0.004 0.000 0.297 94 V C 1.335 177.449 176.094 0.034 0.000 1.024 94 V CA 0.469 62.791 62.300 0.036 0.000 1.105 94 V CB 0.743 32.590 31.823 0.040 0.000 0.938 94 V HN 0.419 nan 8.190 nan 0.000 0.482 95 K N 1.955 122.376 120.400 0.034 0.000 2.314 95 K HA 0.049 4.371 4.320 0.004 0.000 0.198 95 K C 0.763 177.378 176.600 0.024 0.000 1.045 95 K CA 0.263 56.567 56.287 0.028 0.000 0.988 95 K CB 0.066 32.584 32.500 0.030 0.000 0.783 95 K HN 0.669 nan 8.250 nan 0.000 0.484 96 T N 3.587 118.159 114.554 0.031 0.000 2.930 96 T HA 0.100 4.453 4.350 0.004 0.000 0.306 96 T C -2.511 172.200 174.700 0.018 0.000 1.045 96 T CA -1.157 60.959 62.100 0.025 0.000 1.134 96 T CB 0.924 69.816 68.868 0.041 0.000 0.961 96 T HN -0.100 nan 8.240 nan 0.000 0.545 97 P HA 0.132 nan 4.420 nan 0.000 0.265 97 P C -0.552 176.751 177.300 0.004 0.000 1.193 97 P CA 0.402 63.502 63.100 0.001 0.000 0.765 97 P CB 0.346 32.040 31.700 -0.010 0.000 0.823 98 M N 3.552 123.159 119.600 0.012 0.000 2.327 98 M HA 0.474 4.956 4.480 0.004 0.000 0.298 98 M C -0.544 175.770 176.300 0.023 0.000 1.065 98 M CA -0.457 54.856 55.300 0.022 0.000 0.916 98 M CB 2.006 34.631 32.600 0.042 0.000 1.630 98 M HN 0.150 nan 8.290 nan 0.000 0.442 99 I N 1.798 122.383 120.570 0.025 0.000 2.509 99 I HA 0.668 4.840 4.170 0.004 0.000 0.293 99 I C -0.295 175.854 176.117 0.053 0.000 1.020 99 I CA -0.865 60.450 61.300 0.025 0.000 1.088 99 I CB 2.197 40.203 38.000 0.010 0.000 1.267 99 I HN 0.735 nan 8.210 nan 0.000 0.430 100 A N 4.609 127.455 122.820 0.042 0.000 2.276 100 A HA 0.829 5.151 4.320 0.004 0.000 0.316 100 A C -0.187 177.393 177.584 -0.008 0.000 1.229 100 A CA -0.525 51.543 52.037 0.053 0.000 0.851 100 A CB 0.978 19.966 19.000 -0.019 0.000 1.165 100 A HN 0.799 nan 8.150 nan 0.000 0.513 101 A N 3.009 125.867 122.820 0.064 0.000 2.412 101 A HA 0.552 4.874 4.320 0.004 0.000 0.334 101 A C -0.347 177.247 177.584 0.017 0.000 1.419 101 A CA -0.358 51.702 52.037 0.039 0.000 0.930 101 A CB -0.023 19.025 19.000 0.081 0.000 1.149 101 A HN 0.901 nan 8.150 nan 0.000 0.515 102 V N 5.011 124.831 119.914 -0.156 0.000 2.372 102 V HA 0.053 4.176 4.120 0.004 0.000 0.261 102 V C 1.105 177.147 176.094 -0.086 0.000 1.055 102 V CA -0.206 61.930 62.300 -0.273 0.000 0.930 102 V CB 0.048 31.645 31.823 -0.376 0.000 1.031 102 V HN 0.995 nan 8.190 nan 0.000 0.479 103 N N 3.953 122.679 118.700 0.043 0.000 2.415 103 N HA 0.079 4.821 4.740 0.004 0.000 0.176 103 N C 0.757 176.244 175.510 -0.039 0.000 1.042 103 N CA 0.997 54.058 53.050 0.018 0.000 0.902 103 N CB 1.107 39.631 38.487 0.062 0.000 0.986 103 N HN 0.616 nan 8.380 nan 0.000 0.447 104 G N 0.563 109.326 108.800 -0.063 0.000 3.255 104 G HA2 0.410 4.373 3.960 0.004 0.000 0.161 104 G HA3 0.410 4.373 3.960 0.004 0.000 0.161 104 G C -1.196 173.582 174.900 -0.203 0.000 1.173 104 G CA -0.683 44.354 45.100 -0.105 0.000 1.106 104 G HN 0.054 nan 8.290 nan 0.000 0.650 105 L N 1.553 122.691 121.223 -0.140 0.000 2.410 105 L HA 0.512 4.854 4.340 0.004 0.000 0.273 105 L C 0.257 177.049 176.870 -0.130 0.000 1.152 105 L CA -0.187 54.545 54.840 -0.180 0.000 0.855 105 L CB 1.336 43.337 42.059 -0.096 0.000 1.129 105 L HN 0.546 nan 8.230 nan 0.000 0.463 106 A N 6.422 129.080 122.820 -0.270 0.000 2.943 106 A HA 0.628 4.951 4.320 0.004 0.000 0.327 106 A C -0.698 176.813 177.584 -0.121 0.000 1.141 106 A CA -0.453 51.535 52.037 -0.082 0.000 0.773 106 A CB 0.298 19.155 19.000 -0.239 0.000 1.143 106 A HN 0.594 nan 8.150 nan 0.000 0.463 107 L N 1.297 122.518 121.223 -0.003 0.000 2.330 107 L HA 0.788 5.130 4.340 0.004 0.000 0.271 107 L C 1.409 178.357 176.870 0.130 0.000 1.013 107 L CA -0.193 54.649 54.840 0.003 0.000 0.816 107 L CB 1.463 43.527 42.059 0.009 0.000 1.287 107 L HN 0.921 nan 8.230 nan 0.000 0.435 108 G N 1.511 110.409 108.800 0.162 0.000 2.672 108 G HA2 -0.360 3.602 3.960 0.004 0.000 0.324 108 G HA3 -0.360 3.602 3.960 0.004 0.000 0.324 108 G C 0.955 176.066 174.900 0.352 0.000 1.286 108 G CA 0.525 45.828 45.100 0.338 0.000 1.004 108 G HN 1.040 nan 8.290 nan 0.000 0.548 109 G N 0.312 109.283 108.800 0.286 0.000 2.507 109 G HA2 0.095 4.058 3.960 0.004 0.000 0.221 109 G HA3 0.095 4.058 3.960 0.004 0.000 0.221 109 G C 1.886 177.055 174.900 0.448 0.000 1.119 109 G CA 2.119 47.406 45.100 0.312 0.000 0.751 109 G HN 1.774 nan 8.290 nan 0.000 0.574 110 G N 0.208 109.231 108.800 0.372 0.000 2.418 110 G HA2 -0.202 3.760 3.960 0.004 0.000 0.217 110 G HA3 -0.202 3.760 3.960 0.004 0.000 0.217 110 G C 1.607 176.823 174.900 0.526 0.000 1.158 110 G CA 0.890 46.247 45.100 0.428 0.000 0.771 110 G HN 0.290 nan 8.290 nan 0.000 0.545 111 F N 1.875 121.926 119.950 0.168 0.000 2.146 111 F HA 0.055 4.583 4.527 0.003 0.000 0.298 111 F C 2.532 178.444 175.800 0.187 0.000 1.096 111 F CA 1.314 59.352 58.000 0.062 0.000 1.275 111 F CB -0.605 38.136 39.000 -0.432 0.000 1.008 111 F HN 0.309 nan 8.300 nan 0.000 0.480 112 E N -0.179 120.263 120.200 0.403 0.000 2.153 112 E HA -0.220 4.133 4.350 0.004 0.000 0.194 112 E C 2.101 178.974 176.600 0.455 0.000 0.988 112 E CA 1.079 57.636 56.400 0.262 0.000 0.811 112 E CB -0.331 29.365 29.700 -0.006 0.000 0.746 112 E HN 0.309 nan 8.360 nan 0.000 0.466 113 L N 0.838 122.446 121.223 0.641 0.000 2.056 113 L HA -0.060 4.282 4.340 0.004 0.000 0.207 113 L C 2.201 179.341 176.870 0.450 0.000 1.078 113 L CA 1.860 57.078 54.840 0.629 0.000 0.749 113 L CB -0.564 41.828 42.059 0.555 0.000 0.901 113 L HN 0.021 nan 8.230 nan 0.000 0.433 114 A N -0.437 122.642 122.820 0.432 0.000 1.902 114 A HA -0.171 4.151 4.320 0.004 0.000 0.217 114 A C 2.245 179.929 177.584 0.166 0.000 1.181 114 A CA 1.962 54.125 52.037 0.209 0.000 0.623 114 A CB -0.975 18.082 19.000 0.095 0.000 0.818 114 A HN 0.496 nan 8.150 nan 0.000 0.443 115 L N -0.139 121.193 121.223 0.181 0.000 2.265 115 L HA -0.128 4.214 4.340 0.004 0.000 0.215 115 L C 2.404 179.324 176.870 0.084 0.000 1.117 115 L CA 1.177 56.057 54.840 0.067 0.000 0.782 115 L CB -0.284 41.751 42.059 -0.039 0.000 0.914 115 L HN 0.298 nan 8.230 nan 0.000 0.441 116 S N -1.430 114.370 115.700 0.165 0.000 2.515 116 S HA -0.020 4.453 4.470 0.004 0.000 0.231 116 S C 0.922 175.587 174.600 0.110 0.000 0.987 116 S CA 0.019 58.315 58.200 0.161 0.000 0.936 116 S CB -0.276 63.076 63.200 0.254 0.000 0.766 116 S HN 0.364 nan 8.310 nan 0.000 0.528 117 C N 2.271 121.631 119.300 0.101 0.000 2.422 117 C HA 0.262 4.724 4.460 0.004 0.000 0.364 117 C C 1.683 176.694 174.990 0.035 0.000 1.251 117 C CA -0.905 58.154 59.018 0.070 0.000 2.441 117 C CB 0.549 28.335 27.740 0.076 0.000 2.393 117 C HN 0.470 nan 8.230 nan 0.000 0.606 118 D N 0.220 120.633 120.400 0.022 0.000 2.162 118 D HA 0.071 4.713 4.640 0.004 0.000 0.203 118 D C 0.160 176.456 176.300 -0.006 0.000 0.967 118 D CA 1.330 55.332 54.000 0.005 0.000 0.840 118 D CB 0.160 40.962 40.800 0.002 0.000 0.972 118 D HN 0.425 nan 8.370 nan 0.000 0.482 119 L N 0.231 121.451 121.223 -0.004 0.000 2.393 119 L HA 0.508 4.851 4.340 0.004 0.000 0.260 119 L C -0.760 176.100 176.870 -0.017 0.000 1.002 119 L CA -0.748 54.083 54.840 -0.015 0.000 0.818 119 L CB 2.958 45.009 42.059 -0.014 0.000 1.369 119 L HN -0.285 nan 8.230 nan 0.000 0.412 120 I N 2.047 122.596 120.570 -0.035 0.000 2.478 120 I HA 0.424 4.596 4.170 0.004 0.000 0.287 120 I C -0.902 175.193 176.117 -0.036 0.000 1.042 120 I CA -0.773 60.500 61.300 -0.045 0.000 1.067 120 I CB 2.323 40.275 38.000 -0.080 0.000 1.233 120 I HN 0.143 nan 8.210 nan 0.000 0.431 121 V N 5.391 125.291 119.914 -0.023 0.000 2.384 121 V HA 0.758 4.880 4.120 0.004 0.000 0.287 121 V C 0.195 176.287 176.094 -0.004 0.000 1.020 121 V CA -0.383 61.910 62.300 -0.011 0.000 0.850 121 V CB 1.441 33.261 31.823 -0.006 0.000 0.987 121 V HN 0.827 nan 8.190 nan 0.000 0.436 122 A N 3.434 126.264 122.820 0.016 0.000 2.380 122 A HA 0.807 5.129 4.320 0.004 0.000 0.315 122 A C 0.017 177.602 177.584 0.001 0.000 1.101 122 A CA -0.516 51.539 52.037 0.031 0.000 0.771 122 A CB 1.772 20.868 19.000 0.160 0.000 1.287 122 A HN 0.764 nan 8.150 nan 0.000 0.436 123 S N 0.320 116.002 115.700 -0.031 0.000 2.576 123 S HA 0.227 4.699 4.470 0.004 0.000 0.276 123 S C 1.491 176.070 174.600 -0.036 0.000 1.339 123 S CA 0.133 58.312 58.200 -0.034 0.000 1.039 123 S CB 0.407 63.578 63.200 -0.049 0.000 0.902 123 S HN 1.488 nan 8.310 nan 0.000 0.516 124 S N 3.598 119.284 115.700 -0.024 0.000 2.469 124 S HA -0.022 4.450 4.470 0.004 0.000 0.238 124 S C 1.487 176.065 174.600 -0.036 0.000 0.998 124 S CA 0.623 58.811 58.200 -0.020 0.000 0.957 124 S CB -0.403 62.790 63.200 -0.012 0.000 0.764 124 S HN 0.899 nan 8.310 nan 0.000 0.514 125 A N 0.775 123.564 122.820 -0.052 0.000 2.267 125 A HA 0.743 5.065 4.320 0.004 0.000 0.213 125 A C 1.150 178.664 177.584 -0.118 0.000 1.192 125 A CA 0.204 52.201 52.037 -0.066 0.000 0.851 125 A CB -0.511 18.458 19.000 -0.052 0.000 0.881 125 A HN 0.703 nan 8.150 nan 0.000 0.494 126 A N 0.193 122.914 122.820 -0.166 0.000 2.386 126 A HA 0.530 4.853 4.320 0.004 0.000 0.248 126 A C 0.005 177.334 177.584 -0.426 0.000 1.082 126 A CA 0.027 51.868 52.037 -0.328 0.000 0.789 126 A CB 0.165 18.912 19.000 -0.421 0.000 1.025 126 A HN 0.492 nan 8.150 nan 0.000 0.490 127 E N -0.498 119.334 120.200 -0.614 0.000 2.340 127 E HA 0.574 4.927 4.350 0.004 0.000 0.273 127 E C -1.753 174.303 176.600 -0.907 0.000 0.891 127 E CA -0.266 55.804 56.400 -0.549 0.000 0.757 127 E CB 1.941 31.477 29.700 -0.274 0.000 1.231 127 E HN 0.520 nan 8.360 nan 0.000 0.439 128 F N 0.350 119.980 119.950 -0.532 0.000 2.538 128 F HA 0.841 5.371 4.527 0.004 0.000 0.325 128 F C 0.713 176.082 175.800 -0.719 0.000 1.066 128 F CA -0.404 57.020 58.000 -0.960 0.000 0.946 128 F CB 2.512 40.529 39.000 -1.637 0.000 1.199 128 F HN 0.543 nan 8.300 nan 0.000 0.473 129 G N 0.403 108.903 108.800 -0.500 0.000 2.368 129 G HA2 0.494 4.456 3.960 0.004 0.000 0.293 129 G HA3 0.494 4.456 3.960 0.004 0.000 0.293 129 G C -2.396 172.408 174.900 -0.160 0.000 1.467 129 G CA -0.773 44.246 45.100 -0.135 0.000 0.804 129 G HN 0.262 nan 8.290 nan 0.000 0.535 130 F N 1.606 121.743 119.950 0.310 0.000 2.564 130 F HA 0.403 4.932 4.527 0.003 0.000 0.361 130 F C -1.452 174.457 175.800 0.182 0.000 1.161 130 F CA -2.238 55.903 58.000 0.235 0.000 1.198 130 F CB 2.550 41.668 39.000 0.197 0.000 1.424 130 F HN 0.241 nan 8.300 nan 0.000 0.517 131 P HA -0.050 nan 4.420 nan 0.000 0.242 131 P C 0.860 178.270 177.300 0.183 0.000 1.197 131 P CA 0.736 63.959 63.100 0.204 0.000 0.765 131 P CB 0.476 32.263 31.700 0.146 0.000 0.936 132 E N 0.428 120.756 120.200 0.212 0.000 2.108 132 E HA -0.186 4.166 4.350 0.004 0.000 0.203 132 E C 2.036 178.707 176.600 0.119 0.000 1.022 132 E CA 1.377 57.868 56.400 0.152 0.000 0.823 132 E CB -1.416 28.364 29.700 0.134 0.000 0.744 132 E HN 0.037 nan 8.360 nan 0.000 0.456 133 V N 1.555 121.550 119.914 0.136 0.000 2.380 133 V HA -0.284 3.838 4.120 0.004 0.000 0.251 133 V C 1.271 177.416 176.094 0.084 0.000 1.063 133 V CA 2.039 64.406 62.300 0.112 0.000 1.055 133 V CB -0.349 31.565 31.823 0.151 0.000 0.657 133 V HN 0.332 nan 8.190 nan 0.000 0.455 134 N N -0.070 118.686 118.700 0.094 0.000 2.515 134 N HA 0.058 4.800 4.740 0.004 0.000 0.185 134 N C 1.183 176.728 175.510 0.058 0.000 1.109 134 N CA 0.863 53.955 53.050 0.070 0.000 0.903 134 N CB 0.046 38.580 38.487 0.077 0.000 0.969 134 N HN 0.492 nan 8.380 nan 0.000 0.450 135 L N -0.975 120.287 121.223 0.065 0.000 2.728 135 L HA 0.277 4.619 4.340 0.004 0.000 0.238 135 L C 1.089 177.987 176.870 0.046 0.000 1.143 135 L CA -0.049 54.824 54.840 0.056 0.000 0.937 135 L CB 0.101 42.200 42.059 0.066 0.000 1.225 135 L HN 0.074 nan 8.230 nan 0.000 0.507 136 G N 0.974 109.799 108.800 0.042 0.000 2.159 136 G HA2 -0.267 3.695 3.960 0.004 0.000 0.256 136 G HA3 -0.267 3.695 3.960 0.004 0.000 0.256 136 G C 0.270 175.191 174.900 0.034 0.000 0.977 136 G CA 0.387 45.505 45.100 0.031 0.000 0.652 136 G HN 0.278 nan 8.290 nan 0.000 0.531 137 V N -2.929 117.012 119.914 0.045 0.000 4.114 137 V HA 0.987 5.109 4.120 0.004 0.000 0.293 137 V C 0.294 176.412 176.094 0.040 0.000 1.371 137 V CA -0.145 62.179 62.300 0.041 0.000 0.929 137 V CB 1.677 33.530 31.823 0.050 0.000 1.281 137 V HN 1.206 nan 8.190 nan 0.000 0.468 138 M N -1.838 117.773 119.600 0.017 0.000 2.721 138 M HA 0.757 5.240 4.480 0.004 0.000 0.271 138 M C -3.251 173.002 176.300 -0.078 0.000 1.259 138 M CA -1.673 53.615 55.300 -0.020 0.000 0.835 138 M CB 1.574 34.147 32.600 -0.045 0.000 1.689 138 M HN 0.339 nan 8.290 nan 0.000 0.470 139 P HA 0.283 nan 4.420 nan 0.000 0.271 139 P C 0.165 177.254 177.300 -0.350 0.000 1.216 139 P CA 0.141 63.072 63.100 -0.283 0.000 0.771 139 P CB 0.690 32.004 31.700 -0.643 0.000 0.864 140 G N 1.459 110.006 108.800 -0.420 0.000 3.274 140 G HA2 0.328 4.290 3.960 0.004 0.000 0.250 140 G HA3 0.328 4.290 3.960 0.004 0.000 0.250 140 G C 0.489 174.548 174.900 -1.402 0.000 1.024 140 G CA 0.098 44.734 45.100 -0.773 0.000 0.840 140 G HN 0.576 nan 8.290 nan 0.000 0.522 141 A N -0.010 122.227 122.820 -0.972 0.000 2.911 141 A HA 0.595 4.917 4.320 0.004 0.000 0.304 141 A C 1.482 178.698 177.584 -0.614 0.000 1.144 141 A CA 0.620 52.039 52.037 -1.030 0.000 0.988 141 A CB -0.537 17.448 19.000 -1.691 0.000 1.141 141 A HN 1.378 nan 8.150 nan 0.000 0.552 142 G N -1.036 107.475 108.800 -0.482 0.000 2.195 142 G HA2 -0.218 3.744 3.960 0.004 0.000 0.246 142 G HA3 -0.218 3.744 3.960 0.004 0.000 0.246 142 G C 1.426 176.130 174.900 -0.327 0.000 0.984 142 G CA 0.700 45.611 45.100 -0.313 0.000 0.633 142 G HN 1.442 nan 8.290 nan 0.000 0.525 143 G N 0.775 109.315 108.800 -0.433 0.000 2.529 143 G HA2 -0.114 3.848 3.960 0.004 0.000 0.219 143 G HA3 -0.114 3.848 3.960 0.004 0.000 0.219 143 G C 2.050 176.560 174.900 -0.650 0.000 1.177 143 G CA 3.087 47.813 45.100 -0.623 0.000 0.773 143 G HN 1.621 nan 8.290 nan 0.000 0.573 144 T N -1.646 112.564 114.554 -0.574 0.000 2.833 144 T HA -0.106 4.246 4.350 0.004 0.000 0.269 144 T C 2.234 176.768 174.700 -0.277 0.000 1.054 144 T CA 1.752 63.610 62.100 -0.403 0.000 1.135 144 T CB -0.178 68.501 68.868 -0.316 0.000 0.869 144 T HN 0.257 nan 8.240 nan 0.000 0.466 145 Q N 1.261 120.909 119.800 -0.254 0.000 1.994 145 Q HA 0.129 4.471 4.340 0.004 0.000 0.198 145 Q C 2.718 178.624 176.000 -0.157 0.000 0.976 145 Q CA 1.228 56.922 55.803 -0.181 0.000 0.828 145 Q CB -0.427 28.214 28.738 -0.161 0.000 0.894 145 Q HN 0.597 nan 8.270 nan 0.000 0.432 146 R N 0.349 120.748 120.500 -0.167 0.000 2.081 146 R HA -0.094 4.248 4.340 0.004 0.000 0.235 146 R C 2.397 178.608 176.300 -0.149 0.000 1.131 146 R CA 0.904 56.921 56.100 -0.139 0.000 0.960 146 R CB -0.491 29.732 30.300 -0.129 0.000 0.856 146 R HN 0.117 nan 8.270 nan 0.000 0.436 147 L N 0.781 121.894 121.223 -0.184 0.000 2.046 147 L HA -0.143 4.199 4.340 0.004 0.000 0.208 147 L C 1.992 178.803 176.870 -0.098 0.000 1.077 147 L CA 1.917 56.669 54.840 -0.146 0.000 0.747 147 L CB -0.558 41.439 42.059 -0.103 0.000 0.896 147 L HN 0.072 nan 8.230 nan 0.000 0.432 148 T N -0.557 113.930 114.554 -0.111 0.000 2.788 148 T HA -0.177 4.175 4.350 0.004 0.000 0.268 148 T C 1.847 176.503 174.700 -0.074 0.000 1.044 148 T CA 1.566 63.612 62.100 -0.090 0.000 1.139 148 T CB -0.152 68.649 68.868 -0.111 0.000 0.867 148 T HN 0.348 nan 8.240 nan 0.000 0.454 149 K N 0.539 120.892 120.400 -0.080 0.000 2.211 149 K HA 0.116 4.439 4.320 0.004 0.000 0.203 149 K C 2.098 178.664 176.600 -0.056 0.000 1.050 149 K CA 0.737 56.986 56.287 -0.064 0.000 0.945 149 K CB -0.150 32.311 32.500 -0.065 0.000 0.732 149 K HN 0.315 nan 8.250 nan 0.000 0.451 150 L N 0.505 121.690 121.223 -0.064 0.000 2.127 150 L HA 0.013 4.356 4.340 0.004 0.000 0.203 150 L C 2.140 178.985 176.870 -0.042 0.000 1.080 150 L CA 0.849 55.655 54.840 -0.058 0.000 0.768 150 L CB -0.013 42.001 42.059 -0.076 0.000 0.924 150 L HN 0.211 nan 8.230 nan 0.000 0.444 151 I N -3.711 116.840 120.570 -0.032 0.000 4.154 151 I HA 0.501 4.673 4.170 0.004 0.000 0.334 151 I C 0.559 176.678 176.117 0.003 0.000 1.371 151 I CA -0.064 61.233 61.300 -0.005 0.000 1.110 151 I CB 0.431 38.444 38.000 0.021 0.000 1.085 151 I HN 0.121 nan 8.210 nan 0.000 0.398 152 G N 2.853 111.642 108.800 -0.018 0.000 2.690 152 G HA2 -0.146 3.816 3.960 0.004 0.000 0.686 152 G HA3 -0.146 3.816 3.960 0.004 0.000 0.686 152 G C -2.201 172.677 174.900 -0.037 0.000 1.277 152 G CA -0.221 44.864 45.100 -0.025 0.000 0.799 152 G HN 0.095 nan 8.290 nan 0.000 0.613 153 P HA -0.091 nan 4.420 nan 0.000 0.218 153 P C 1.593 178.823 177.300 -0.116 0.000 1.149 153 P CA 1.229 64.270 63.100 -0.098 0.000 0.817 153 P CB 0.116 31.757 31.700 -0.098 0.000 0.785 154 K N 0.527 120.881 120.400 -0.077 0.000 1.985 154 K HA -0.077 4.245 4.320 0.004 0.000 0.210 154 K C 2.401 178.965 176.600 -0.059 0.000 1.047 154 K CA 1.302 57.543 56.287 -0.077 0.000 0.932 154 K CB -0.569 31.907 32.500 -0.040 0.000 0.716 154 K HN 0.184 nan 8.250 nan 0.000 0.439 155 R N 0.343 120.849 120.500 0.009 0.000 2.090 155 R HA -0.007 4.336 4.340 0.004 0.000 0.228 155 R C 2.394 178.814 176.300 0.200 0.000 1.110 155 R CA 1.001 57.164 56.100 0.106 0.000 0.973 155 R CB -0.304 30.101 30.300 0.175 0.000 0.869 155 R HN 0.186 nan 8.270 nan 0.000 0.440 156 A N 1.368 124.247 122.820 0.100 0.000 1.877 156 A HA -0.146 4.176 4.320 0.004 0.000 0.216 156 A C 2.153 179.741 177.584 0.007 0.000 1.186 156 A CA 1.157 53.251 52.037 0.094 0.000 0.620 156 A CB -0.594 18.388 19.000 -0.029 0.000 0.822 156 A HN 0.187 nan 8.150 nan 0.000 0.443 157 L N -0.827 120.274 121.223 -0.202 0.000 2.083 157 L HA -0.222 4.120 4.340 0.004 0.000 0.209 157 L C 2.679 179.376 176.870 -0.288 0.000 1.083 157 L CA 1.778 56.319 54.840 -0.497 0.000 0.752 157 L CB -0.460 41.064 42.059 -0.892 0.000 0.899 157 L HN 0.616 nan 8.230 nan 0.000 0.433 158 E N -0.264 119.841 120.200 -0.157 0.000 2.070 158 E HA -0.267 4.086 4.350 0.004 0.000 0.197 158 E C 2.068 178.590 176.600 -0.130 0.000 1.004 158 E CA 2.012 58.320 56.400 -0.154 0.000 0.805 158 E CB -0.173 29.345 29.700 -0.304 0.000 0.744 158 E HN 0.466 nan 8.360 nan 0.000 0.451 159 W N 0.400 121.747 121.300 0.077 0.000 2.409 159 W HA 0.012 4.674 4.660 0.003 0.000 0.299 159 W C 2.236 178.872 176.519 0.195 0.000 1.203 159 W CA 0.236 57.670 57.345 0.149 0.000 1.298 159 W CB -0.292 29.281 29.460 0.188 0.000 1.127 159 W HN 0.090 nan 8.180 nan 0.000 0.528 160 L N -1.514 119.914 121.223 0.341 0.000 2.093 160 L HA -0.160 4.182 4.340 0.004 0.000 0.208 160 L C 2.203 179.259 176.870 0.309 0.000 1.085 160 L CA 0.873 55.861 54.840 0.247 0.000 0.755 160 L CB -0.726 41.349 42.059 0.028 0.000 0.904 160 L HN 0.084 nan 8.230 nan 0.000 0.435 161 W N 0.287 121.635 121.300 0.080 0.000 2.476 161 W HA -0.053 4.610 4.660 0.005 0.000 0.281 161 W C 2.812 179.356 176.519 0.041 0.000 1.230 161 W CA 1.570 58.938 57.345 0.039 0.000 1.287 161 W CB -0.934 28.530 29.460 0.007 0.000 1.108 161 W HN 0.305 nan 8.180 nan 0.000 0.567 162 T N -4.317 110.400 114.554 0.272 0.000 3.031 162 T HA 0.281 4.634 4.350 0.004 0.000 0.254 162 T C 1.810 176.614 174.700 0.173 0.000 1.060 162 T CA 1.042 63.237 62.100 0.157 0.000 1.135 162 T CB -0.100 68.806 68.868 0.063 0.000 0.896 162 T HN 0.215 nan 8.240 nan 0.000 0.472 163 G N 1.774 110.725 108.800 0.253 0.000 2.148 163 G HA2 -0.063 3.899 3.960 0.004 0.000 0.254 163 G HA3 -0.063 3.899 3.960 0.004 0.000 0.254 163 G C 0.346 175.403 174.900 0.261 0.000 0.981 163 G CA 0.139 45.400 45.100 0.269 0.000 0.670 163 G HN 1.204 nan 8.290 nan 0.000 0.528 164 A N -0.216 122.769 122.820 0.275 0.000 2.425 164 A HA 0.656 4.978 4.320 0.004 0.000 0.242 164 A C 0.861 178.709 177.584 0.440 0.000 1.077 164 A CA 0.209 52.412 52.037 0.277 0.000 0.781 164 A CB 0.281 19.369 19.000 0.146 0.000 1.020 164 A HN 0.552 nan 8.150 nan 0.000 0.494 165 R N 0.692 121.380 120.500 0.313 0.000 2.308 165 R HA 0.370 4.713 4.340 0.004 0.000 0.305 165 R C -0.183 176.277 176.300 0.268 0.000 1.053 165 R CA -0.122 56.098 56.100 0.201 0.000 0.957 165 R CB 1.045 31.384 30.300 0.065 0.000 1.022 165 R HN 0.822 nan 8.270 nan 0.000 0.461 166 M N 2.416 121.980 119.600 -0.060 0.000 2.300 166 M HA 0.203 4.686 4.480 0.004 0.000 0.348 166 M C -0.137 176.106 176.300 -0.096 0.000 1.151 166 M CA -0.367 54.762 55.300 -0.285 0.000 1.046 166 M CB 1.538 33.550 32.600 -0.979 0.000 1.647 166 M HN 0.735 nan 8.290 nan 0.000 0.451 167 S N 3.772 119.468 115.700 -0.007 0.000 2.603 167 S HA 0.413 4.885 4.470 0.004 0.000 0.268 167 S C 1.009 175.637 174.600 0.047 0.000 1.317 167 S CA -0.183 58.020 58.200 0.006 0.000 1.012 167 S CB 1.298 64.516 63.200 0.030 0.000 0.926 167 S HN 0.840 nan 8.310 nan 0.000 0.539 168 A N 1.921 124.776 122.820 0.059 0.000 1.908 168 A HA -0.127 4.196 4.320 0.004 0.000 0.218 168 A C 2.172 179.786 177.584 0.051 0.000 1.181 168 A CA 1.865 53.986 52.037 0.141 0.000 0.627 168 A CB -0.958 18.088 19.000 0.076 0.000 0.818 168 A HN 0.971 nan 8.150 nan 0.000 0.445 169 K N -0.289 120.126 120.400 0.025 0.000 2.009 169 K HA -0.251 4.071 4.320 0.004 0.000 0.210 169 K C 2.121 178.724 176.600 0.004 0.000 1.049 169 K CA 1.949 58.244 56.287 0.013 0.000 0.929 169 K CB -0.219 32.291 32.500 0.017 0.000 0.714 169 K HN 0.626 nan 8.250 nan 0.000 0.440 170 E N -0.220 119.987 120.200 0.011 0.000 2.077 170 E HA -0.189 4.163 4.350 0.004 0.000 0.193 170 E C 1.760 178.329 176.600 -0.053 0.000 0.989 170 E CA 1.099 57.504 56.400 0.009 0.000 0.800 170 E CB -0.166 29.567 29.700 0.055 0.000 0.746 170 E HN 0.432 nan 8.360 nan 0.000 0.452 171 A N 1.249 124.003 122.820 -0.110 0.000 1.940 171 A HA -0.241 4.082 4.320 0.004 0.000 0.219 171 A C 2.163 179.652 177.584 -0.159 0.000 1.176 171 A CA 1.684 53.591 52.037 -0.217 0.000 0.631 171 A CB -0.563 18.198 19.000 -0.398 0.000 0.814 171 A HN 0.367 nan 8.150 nan 0.000 0.446 172 E N -0.513 119.630 120.200 -0.096 0.000 2.152 172 E HA -0.163 4.189 4.350 0.004 0.000 0.192 172 E C 1.946 178.518 176.600 -0.048 0.000 0.983 172 E CA 0.921 57.279 56.400 -0.070 0.000 0.818 172 E CB -0.094 29.582 29.700 -0.039 0.000 0.758 172 E HN 0.640 nan 8.360 nan 0.000 0.467 173 Q N 0.128 119.909 119.800 -0.032 0.000 2.167 173 Q HA -0.067 4.276 4.340 0.004 0.000 0.202 173 Q C 2.362 178.352 176.000 -0.017 0.000 0.970 173 Q CA 0.652 56.447 55.803 -0.014 0.000 0.855 173 Q CB -0.213 28.528 28.738 0.006 0.000 0.911 173 Q HN 0.364 nan 8.270 nan 0.000 0.438 174 L N -0.548 120.656 121.223 -0.032 0.000 2.478 174 L HA 0.039 4.381 4.340 0.004 0.000 0.223 174 L C 1.155 177.997 176.870 -0.046 0.000 1.140 174 L CA 0.686 55.508 54.840 -0.031 0.000 0.842 174 L CB -0.244 41.788 42.059 -0.044 0.000 0.953 174 L HN 0.421 nan 8.230 nan 0.000 0.452 175 G N -0.287 108.477 108.800 -0.060 0.000 2.141 175 G HA2 -0.270 3.692 3.960 0.004 0.000 0.231 175 G HA3 -0.270 3.692 3.960 0.004 0.000 0.231 175 G C 0.708 175.558 174.900 -0.085 0.000 0.984 175 G CA 0.331 45.395 45.100 -0.061 0.000 0.660 175 G HN 0.326 nan 8.290 nan 0.000 0.525 176 I N -0.306 120.190 120.570 -0.122 0.000 2.339 176 I HA 0.098 4.271 4.170 0.004 0.000 0.245 176 I C 1.240 177.245 176.117 -0.187 0.000 1.096 176 I CA 0.766 61.968 61.300 -0.162 0.000 1.408 176 I CB -0.006 37.859 38.000 -0.226 0.000 1.092 176 I HN 0.066 nan 8.210 nan 0.000 0.423 177 V N 2.247 122.039 119.914 -0.204 0.000 2.472 177 V HA 0.167 4.289 4.120 0.004 0.000 0.290 177 V C 0.741 176.780 176.094 -0.091 0.000 1.037 177 V CA -0.454 61.745 62.300 -0.167 0.000 0.908 177 V CB 1.481 33.202 31.823 -0.170 0.000 0.985 177 V HN 0.240 nan 8.190 nan 0.000 0.454 178 N N 3.251 121.912 118.700 -0.066 0.000 2.220 178 N HA 0.093 4.835 4.740 0.004 0.000 0.182 178 N C 0.435 175.927 175.510 -0.031 0.000 1.023 178 N CA 0.818 53.842 53.050 -0.043 0.000 0.856 178 N CB 0.348 38.815 38.487 -0.034 0.000 0.997 178 N HN 0.567 nan 8.380 nan 0.000 0.429 179 R N 0.159 120.644 120.500 -0.025 0.000 2.651 179 R HA 0.545 4.887 4.340 0.004 0.000 0.278 179 R C -1.329 174.966 176.300 -0.008 0.000 1.010 179 R CA -0.560 55.531 56.100 -0.015 0.000 0.896 179 R CB 2.753 33.047 30.300 -0.011 0.000 1.211 179 R HN -0.220 nan 8.270 nan 0.000 0.456 180 V N 3.145 123.056 119.914 -0.005 0.000 2.487 180 V HA 0.567 4.689 4.120 0.004 0.000 0.298 180 V C -0.135 175.958 176.094 -0.001 0.000 1.028 180 V CA -0.656 61.645 62.300 0.001 0.000 0.860 180 V CB 1.742 33.567 31.823 0.003 0.000 0.991 180 V HN 0.638 nan 8.190 nan 0.000 0.427 181 V N 1.488 121.400 119.914 -0.002 0.000 3.167 181 V HA 0.718 4.840 4.120 0.004 0.000 0.310 181 V C 0.008 176.099 176.094 -0.005 0.000 1.207 181 V CA -0.873 61.425 62.300 -0.003 0.000 1.059 181 V CB 1.992 33.814 31.823 -0.002 0.000 1.079 181 V HN 0.655 nan 8.190 nan 0.000 0.446 182 S N 2.520 118.217 115.700 -0.004 0.000 2.552 182 S HA 0.202 4.674 4.470 0.004 0.000 0.289 182 S C -1.659 172.938 174.600 -0.006 0.000 1.304 182 S CA 0.117 58.314 58.200 -0.005 0.000 1.063 182 S CB 0.846 64.044 63.200 -0.003 0.000 0.848 182 S HN 0.826 nan 8.310 nan 0.000 0.499 183 P HA -0.238 nan 4.420 nan 0.000 0.217 183 P C 1.589 178.886 177.300 -0.004 0.000 1.158 183 P CA 1.225 64.319 63.100 -0.010 0.000 0.887 183 P CB 0.036 31.728 31.700 -0.013 0.000 0.792 184 E N -0.112 120.087 120.200 -0.003 0.000 2.478 184 E HA -0.108 4.245 4.350 0.004 0.000 0.198 184 E C 1.390 177.991 176.600 0.002 0.000 1.046 184 E CA 0.932 57.333 56.400 0.000 0.000 0.870 184 E CB -0.852 28.848 29.700 -0.000 0.000 0.818 184 E HN 0.330 nan 8.360 nan 0.000 0.527 185 L N 0.442 121.665 121.223 0.001 0.000 2.693 185 L HA 0.122 4.465 4.340 0.004 0.000 0.235 185 L C 2.020 178.892 176.870 0.004 0.000 1.127 185 L CA -0.299 54.542 54.840 0.002 0.000 0.914 185 L CB -0.061 41.998 42.059 0.001 0.000 1.193 185 L HN 0.040 nan 8.230 nan 0.000 0.502 186 L N 0.576 121.801 121.223 0.004 0.000 1.976 186 L HA -0.278 4.065 4.340 0.004 0.000 0.223 186 L C 2.444 179.321 176.870 0.012 0.000 1.081 186 L CA 2.215 57.059 54.840 0.007 0.000 0.784 186 L CB -0.324 41.741 42.059 0.011 0.000 0.896 186 L HN 0.227 nan 8.230 nan 0.000 0.438 187 M N -1.001 118.608 119.600 0.015 0.000 2.254 187 M HA -0.151 4.331 4.480 0.004 0.000 0.265 187 M C 2.195 178.501 176.300 0.009 0.000 1.066 187 M CA 1.419 56.729 55.300 0.016 0.000 1.123 187 M CB -1.143 31.468 32.600 0.018 0.000 1.388 187 M HN 0.497 nan 8.290 nan 0.000 0.425 188 E N 0.373 120.577 120.200 0.007 0.000 2.031 188 E HA -0.205 4.148 4.350 0.004 0.000 0.193 188 E C 1.783 178.385 176.600 0.003 0.000 0.994 188 E CA 1.196 57.599 56.400 0.004 0.000 0.800 188 E CB 0.261 29.964 29.700 0.004 0.000 0.752 188 E HN 0.319 nan 8.360 nan 0.000 0.447 189 E N 0.052 120.253 120.200 0.003 0.000 2.051 189 E HA -0.141 4.211 4.350 0.004 0.000 0.192 189 E C 2.256 178.857 176.600 0.001 0.000 0.991 189 E CA 1.606 58.007 56.400 0.002 0.000 0.799 189 E CB -0.655 29.045 29.700 0.001 0.000 0.748 189 E HN 0.298 nan 8.360 nan 0.000 0.449 190 T N 1.655 116.211 114.554 0.003 0.000 2.720 190 T HA -0.147 4.205 4.350 0.004 0.000 0.268 190 T C 1.790 176.490 174.700 -0.001 0.000 1.037 190 T CA 1.320 63.422 62.100 0.004 0.000 1.144 190 T CB -0.075 68.800 68.868 0.012 0.000 0.864 190 T HN 0.049 nan 8.240 nan 0.000 0.444 191 M N 0.533 120.133 119.600 -0.001 0.000 2.319 191 M HA 0.092 4.575 4.480 0.004 0.000 0.265 191 M C 2.242 178.538 176.300 -0.005 0.000 1.068 191 M CA 1.050 56.346 55.300 -0.006 0.000 1.118 191 M CB -0.942 31.655 32.600 -0.005 0.000 1.395 191 M HN 0.191 nan 8.290 nan 0.000 0.435 192 R N 0.271 120.769 120.500 -0.002 0.000 2.073 192 R HA -0.124 4.218 4.340 0.004 0.000 0.229 192 R C 2.160 178.460 176.300 -0.001 0.000 1.120 192 R CA 0.946 57.046 56.100 -0.001 0.000 0.967 192 R CB -0.231 30.069 30.300 0.001 0.000 0.862 192 R HN 0.246 nan 8.270 nan 0.000 0.436 193 L N 0.702 121.924 121.223 -0.002 0.000 2.046 193 L HA -0.001 4.341 4.340 0.004 0.000 0.208 193 L C 2.201 179.068 176.870 -0.005 0.000 1.077 193 L CA 2.159 56.998 54.840 -0.003 0.000 0.747 193 L CB -0.688 41.369 42.059 -0.004 0.000 0.896 193 L HN 0.224 nan 8.230 nan 0.000 0.432 194 A N -0.405 122.409 122.820 -0.009 0.000 1.902 194 A HA -0.062 4.260 4.320 0.004 0.000 0.217 194 A C 2.338 179.913 177.584 -0.014 0.000 1.181 194 A CA 1.539 53.566 52.037 -0.016 0.000 0.623 194 A CB -1.607 17.379 19.000 -0.025 0.000 0.818 194 A HN 0.542 nan 8.150 nan 0.000 0.443 195 G N -0.911 107.884 108.800 -0.009 0.000 2.422 195 G HA2 -0.232 3.731 3.960 0.004 0.000 0.218 195 G HA3 -0.232 3.731 3.960 0.004 0.000 0.218 195 G C 1.759 176.662 174.900 0.005 0.000 1.146 195 G CA 0.903 46.001 45.100 -0.004 0.000 0.769 195 G HN 0.487 nan 8.290 nan 0.000 0.547 196 R N -0.016 120.487 120.500 0.007 0.000 2.070 196 R HA 0.048 4.390 4.340 0.004 0.000 0.233 196 R C 2.652 178.963 176.300 0.017 0.000 1.137 196 R CA 1.113 57.221 56.100 0.015 0.000 0.945 196 R CB -0.478 29.828 30.300 0.011 0.000 0.845 196 R HN 0.392 nan 8.270 nan 0.000 0.430 197 L N 0.290 121.516 121.223 0.005 0.000 2.079 197 L HA -0.161 4.181 4.340 0.004 0.000 0.210 197 L C 2.642 179.515 176.870 0.004 0.000 1.081 197 L CA 1.335 56.175 54.840 -0.001 0.000 0.752 197 L CB -0.601 41.452 42.059 -0.010 0.000 0.896 197 L HN 0.286 nan 8.230 nan 0.000 0.433 198 A N -0.325 122.498 122.820 0.005 0.000 2.070 198 A HA -0.182 4.140 4.320 0.004 0.000 0.220 198 A C 2.087 179.695 177.584 0.040 0.000 1.159 198 A CA 1.407 53.450 52.037 0.011 0.000 0.656 198 A CB -0.331 18.669 19.000 -0.000 0.000 0.800 198 A HN 0.507 nan 8.150 nan 0.000 0.453 199 E N -0.423 119.810 120.200 0.055 0.000 2.385 199 E HA -0.014 4.338 4.350 0.004 0.000 0.194 199 E C 0.277 176.994 176.600 0.195 0.000 1.013 199 E CA -0.104 56.358 56.400 0.103 0.000 0.866 199 E CB 0.076 29.823 29.700 0.079 0.000 0.832 199 E HN 0.578 nan 8.360 nan 0.000 0.500 200 Q N 1.008 120.871 119.800 0.105 0.000 2.443 200 Q HA 0.164 4.506 4.340 0.004 0.000 0.232 200 Q C -2.305 173.632 176.000 -0.105 0.000 1.026 200 Q CA -1.912 53.907 55.803 0.028 0.000 0.924 200 Q CB -0.382 28.328 28.738 -0.047 0.000 1.256 200 Q HN -0.043 nan 8.270 nan 0.000 0.519 201 P HA 0.060 nan 4.420 nan 0.000 0.265 201 P C -1.968 175.165 177.300 -0.278 0.000 1.222 201 P CA -0.915 61.776 63.100 -0.682 0.000 0.767 201 P CB 0.268 31.324 31.700 -1.073 0.000 0.801 202 P HA -0.169 nan 4.420 nan 0.000 0.215 202 P C 1.419 178.668 177.300 -0.086 0.000 1.157 202 P CA 1.358 64.413 63.100 -0.075 0.000 0.874 202 P CB -0.109 31.575 31.700 -0.027 0.000 0.790 203 L N -1.268 119.894 121.223 -0.103 0.000 2.046 203 L HA -0.186 4.156 4.340 0.004 0.000 0.208 203 L C 2.469 179.273 176.870 -0.110 0.000 1.077 203 L CA 1.613 56.398 54.840 -0.093 0.000 0.747 203 L CB -1.112 40.888 42.059 -0.098 0.000 0.896 203 L HN -0.038 nan 8.230 nan 0.000 0.432 204 A N 0.092 122.813 122.820 -0.166 0.000 1.902 204 A HA -0.156 4.166 4.320 0.004 0.000 0.217 204 A C 2.221 179.741 177.584 -0.107 0.000 1.181 204 A CA 1.312 53.254 52.037 -0.158 0.000 0.623 204 A CB -0.648 18.212 19.000 -0.234 0.000 0.818 204 A HN 0.350 nan 8.150 nan 0.000 0.443 205 L N -1.120 120.039 121.223 -0.107 0.000 2.046 205 L HA -0.188 4.154 4.340 0.004 0.000 0.208 205 L C 2.817 179.663 176.870 -0.041 0.000 1.077 205 L CA 1.827 56.627 54.840 -0.068 0.000 0.747 205 L CB -0.655 41.367 42.059 -0.061 0.000 0.896 205 L HN 0.492 nan 8.230 nan 0.000 0.432 206 R N 0.486 120.963 120.500 -0.039 0.000 2.080 206 R HA -0.194 4.148 4.340 0.004 0.000 0.236 206 R C 2.293 178.592 176.300 -0.002 0.000 1.137 206 R CA 1.588 57.678 56.100 -0.016 0.000 0.943 206 R CB -0.169 30.121 30.300 -0.016 0.000 0.846 206 R HN 0.170 nan 8.270 nan 0.000 0.431 207 L N 0.719 121.933 121.223 -0.016 0.000 2.201 207 L HA -0.060 4.282 4.340 0.004 0.000 0.212 207 L C 2.174 179.055 176.870 0.019 0.000 1.105 207 L CA 1.307 56.147 54.840 0.000 0.000 0.775 207 L CB -0.330 41.707 42.059 -0.036 0.000 0.913 207 L HN 0.270 nan 8.230 nan 0.000 0.440 208 I N -0.756 119.812 120.570 -0.002 0.000 2.252 208 I HA -0.298 3.874 4.170 0.004 0.000 0.245 208 I C 2.551 178.673 176.117 0.009 0.000 1.102 208 I CA 1.037 62.339 61.300 0.004 0.000 1.385 208 I CB -0.231 37.759 38.000 -0.016 0.000 1.064 208 I HN 0.268 nan 8.210 nan 0.000 0.414 209 K N 1.371 121.772 120.400 0.003 0.000 2.032 209 K HA -0.234 4.088 4.320 0.004 0.000 0.209 209 K C 1.919 178.522 176.600 0.005 0.000 1.048 209 K CA 1.751 58.037 56.287 -0.001 0.000 0.927 209 K CB -0.050 32.450 32.500 -0.001 0.000 0.712 209 K HN 0.316 nan 8.250 nan 0.000 0.441 210 E N -0.024 120.200 120.200 0.040 0.000 2.085 210 E HA -0.218 4.134 4.350 0.004 0.000 0.194 210 E C 2.020 178.644 176.600 0.040 0.000 0.994 210 E CA 1.183 57.621 56.400 0.063 0.000 0.801 210 E CB -0.175 29.652 29.700 0.212 0.000 0.743 210 E HN 0.474 nan 8.360 nan 0.000 0.453 211 A N 1.007 123.904 122.820 0.128 0.000 1.902 211 A HA -0.132 4.190 4.320 0.004 0.000 0.217 211 A C 2.513 180.071 177.584 -0.044 0.000 1.181 211 A CA 1.116 53.212 52.037 0.100 0.000 0.623 211 A CB -0.596 18.467 19.000 0.106 0.000 0.818 211 A HN 0.116 nan 8.150 nan 0.000 0.443 212 V N 0.170 120.063 119.914 -0.036 0.000 2.407 212 V HA -0.314 3.808 4.120 0.004 0.000 0.248 212 V C 2.596 178.637 176.094 -0.089 0.000 1.055 212 V CA 2.201 64.469 62.300 -0.053 0.000 1.049 212 V CB -0.926 30.876 31.823 -0.035 0.000 0.662 212 V HN 0.656 nan 8.190 nan 0.000 0.455 213 Q N -0.411 119.323 119.800 -0.109 0.000 2.124 213 Q HA -0.182 4.161 4.340 0.004 0.000 0.202 213 Q C 2.316 178.184 176.000 -0.220 0.000 0.977 213 Q CA 1.050 56.773 55.803 -0.134 0.000 0.850 213 Q CB -0.186 28.478 28.738 -0.124 0.000 0.901 213 Q HN 0.488 nan 8.270 nan 0.000 0.429 214 K N 0.723 120.892 120.400 -0.385 0.000 2.103 214 K HA -0.015 4.307 4.320 0.004 0.000 0.204 214 K C 2.041 178.443 176.600 -0.331 0.000 1.052 214 K CA 1.135 57.013 56.287 -0.681 0.000 0.945 214 K CB -0.536 31.241 32.500 -1.206 0.000 0.722 214 K HN 0.169 nan 8.250 nan 0.000 0.443 215 A N 1.318 124.020 122.820 -0.196 0.000 1.978 215 A HA -0.133 4.189 4.320 0.004 0.000 0.220 215 A C 2.478 180.038 177.584 -0.041 0.000 1.170 215 A CA 1.647 53.635 52.037 -0.081 0.000 0.636 215 A CB -0.689 18.276 19.000 -0.058 0.000 0.810 215 A HN 0.064 nan 8.150 nan 0.000 0.448 216 V N 0.257 120.138 119.914 -0.055 0.000 2.358 216 V HA -0.199 3.924 4.120 0.004 0.000 0.246 216 V C 1.972 178.063 176.094 -0.005 0.000 1.047 216 V CA 2.254 64.534 62.300 -0.032 0.000 1.035 216 V CB -0.574 31.223 31.823 -0.043 0.000 0.658 216 V HN 0.565 nan 8.190 nan 0.000 0.452 217 D N -2.308 118.106 120.400 0.023 0.000 2.527 217 D HA 0.048 4.690 4.640 0.004 0.000 0.249 217 D C 0.656 177.046 176.300 0.149 0.000 1.029 217 D CA 0.073 54.120 54.000 0.078 0.000 0.951 217 D CB -0.349 40.515 40.800 0.106 0.000 1.093 217 D HN 0.306 nan 8.370 nan 0.000 0.464 218 Y N 1.810 122.068 120.300 -0.071 0.000 2.890 218 Y HA 0.056 4.608 4.550 0.004 0.000 0.341 218 Y C -1.623 174.262 175.900 -0.026 0.000 1.269 218 Y CA -1.182 56.885 58.100 -0.054 0.000 1.517 218 Y CB -0.755 37.660 38.460 -0.074 0.000 1.314 218 Y HN -0.086 nan 8.280 nan 0.000 0.622 219 P HA 0.022 nan 4.420 nan 0.000 0.274 219 P C 0.635 178.012 177.300 0.128 0.000 1.231 219 P CA -0.452 62.702 63.100 0.091 0.000 0.790 219 P CB 0.742 32.479 31.700 0.062 0.000 0.951 220 L N 3.388 124.674 121.223 0.104 0.000 1.991 220 L HA -0.270 4.073 4.340 0.004 0.000 0.221 220 L C 2.041 178.987 176.870 0.128 0.000 1.079 220 L CA 2.146 57.047 54.840 0.100 0.000 0.778 220 L CB -1.603 40.506 42.059 0.084 0.000 0.893 220 L HN 0.407 nan 8.230 nan 0.000 0.437 221 Y N 0.355 120.679 120.300 0.040 0.000 2.128 221 Y HA -0.253 4.299 4.550 0.003 0.000 0.284 221 Y C 2.476 178.418 175.900 0.070 0.000 1.154 221 Y CA 2.247 60.370 58.100 0.038 0.000 1.149 221 Y CB -0.169 38.305 38.460 0.022 0.000 0.976 221 Y HN 0.351 nan 8.280 nan 0.000 0.505 222 E N -0.528 119.710 120.200 0.062 0.000 2.152 222 E HA -0.075 4.277 4.350 0.004 0.000 0.192 222 E C 2.473 179.193 176.600 0.201 0.000 0.983 222 E CA 0.959 57.394 56.400 0.058 0.000 0.818 222 E CB -0.894 28.865 29.700 0.098 0.000 0.758 222 E HN 0.600 nan 8.360 nan 0.000 0.467 223 G N 0.833 109.763 108.800 0.216 0.000 2.422 223 G HA2 -0.240 3.722 3.960 0.004 0.000 0.218 223 G HA3 -0.240 3.722 3.960 0.004 0.000 0.218 223 G C 1.669 176.595 174.900 0.042 0.000 1.146 223 G CA 0.699 45.867 45.100 0.113 0.000 0.769 223 G HN 0.169 nan 8.290 nan 0.000 0.547 224 M N 0.082 119.666 119.600 -0.026 0.000 2.229 224 M HA -0.037 4.446 4.480 0.004 0.000 0.264 224 M C 2.725 178.939 176.300 -0.144 0.000 1.063 224 M CA 0.867 56.114 55.300 -0.088 0.000 1.114 224 M CB -0.121 32.415 32.600 -0.107 0.000 1.387 224 M HN 0.121 nan 8.290 nan 0.000 0.420 225 Q N -0.439 119.248 119.800 -0.189 0.000 2.119 225 Q HA -0.124 4.218 4.340 0.004 0.000 0.201 225 Q C 1.899 177.847 176.000 -0.087 0.000 0.972 225 Q CA 1.524 57.213 55.803 -0.189 0.000 0.847 225 Q CB -0.643 27.966 28.738 -0.215 0.000 0.903 225 Q HN 0.520 nan 8.270 nan 0.000 0.433 226 F N 1.903 121.784 119.950 -0.114 0.000 2.128 226 F HA -0.117 4.412 4.527 0.003 0.000 0.295 226 F C 2.368 178.084 175.800 -0.140 0.000 1.100 226 F CA 1.500 59.438 58.000 -0.104 0.000 1.260 226 F CB -0.009 38.913 39.000 -0.130 0.000 1.009 226 F HN 0.111 nan 8.300 nan 0.000 0.476 227 E N 0.946 121.134 120.200 -0.021 0.000 2.049 227 E HA -0.319 4.033 4.350 0.004 0.000 0.198 227 E C 2.402 178.881 176.600 -0.201 0.000 1.007 227 E CA 1.967 58.314 56.400 -0.088 0.000 0.809 227 E CB -0.306 29.372 29.700 -0.037 0.000 0.749 227 E HN 0.570 nan 8.360 nan 0.000 0.450 228 R N 0.098 120.435 120.500 -0.273 0.000 2.152 228 R HA -0.086 4.257 4.340 0.004 0.000 0.232 228 R C 1.987 177.865 176.300 -0.702 0.000 1.117 228 R CA 0.947 56.797 56.100 -0.416 0.000 0.981 228 R CB -0.176 29.846 30.300 -0.463 0.000 0.870 228 R HN -0.025 nan 8.270 nan 0.000 0.451 229 K N 0.984 121.026 120.400 -0.596 0.000 2.097 229 K HA -0.028 4.294 4.320 0.004 0.000 0.205 229 K C 1.568 177.966 176.600 -0.336 0.000 1.050 229 K CA 1.074 57.044 56.287 -0.528 0.000 0.938 229 K CB -0.309 31.945 32.500 -0.410 0.000 0.718 229 K HN 0.231 nan 8.250 nan 0.000 0.442 230 N N 0.693 119.174 118.700 -0.365 0.000 2.188 230 N HA -0.115 4.627 4.740 0.004 0.000 0.184 230 N C 1.576 177.070 175.510 -0.027 0.000 1.018 230 N CA 0.573 53.495 53.050 -0.213 0.000 0.858 230 N CB -0.383 37.964 38.487 -0.235 0.000 0.989 230 N HN 0.095 nan 8.380 nan 0.000 0.426 231 F N 1.000 120.870 119.950 -0.133 0.000 2.095 231 F HA -0.271 4.259 4.527 0.004 0.000 0.298 231 F C 1.829 177.802 175.800 0.289 0.000 1.104 231 F CA 1.464 59.496 58.000 0.055 0.000 1.232 231 F CB -0.387 38.617 39.000 0.006 0.000 0.987 231 F HN 0.005 nan 8.300 nan 0.000 0.475 232 Y N 0.591 120.996 120.300 0.176 0.000 2.097 232 Y HA -0.219 4.333 4.550 0.003 0.000 0.282 232 Y C 2.534 178.471 175.900 0.061 0.000 1.152 232 Y CA 1.187 59.333 58.100 0.078 0.000 1.136 232 Y CB -1.515 36.973 38.460 0.046 0.000 0.975 232 Y HN 0.100 nan 8.280 nan 0.000 0.498 233 L N -0.611 120.716 121.223 0.173 0.000 2.081 233 L HA -0.266 4.076 4.340 0.004 0.000 0.212 233 L C 2.394 179.279 176.870 0.024 0.000 1.080 233 L CA 1.103 55.986 54.840 0.072 0.000 0.754 233 L CB -0.800 41.262 42.059 0.005 0.000 0.893 233 L HN 0.214 nan 8.230 nan 0.000 0.433 234 L N -1.494 119.713 121.223 -0.027 0.000 2.191 234 L HA -0.208 4.135 4.340 0.004 0.000 0.212 234 L C 2.046 178.766 176.870 -0.250 0.000 1.103 234 L CA 1.059 55.797 54.840 -0.170 0.000 0.769 234 L CB -0.414 41.472 42.059 -0.288 0.000 0.908 234 L HN 0.182 nan 8.230 nan 0.000 0.438 235 F N -0.323 119.523 119.950 -0.174 0.000 2.802 235 F HA 0.012 4.541 4.527 0.003 0.000 0.300 235 F C 2.035 177.787 175.800 -0.080 0.000 1.168 235 F CA 0.567 58.482 58.000 -0.141 0.000 1.433 235 F CB -0.354 38.549 39.000 -0.161 0.000 1.115 235 F HN -0.012 nan 8.300 nan 0.000 0.582 236 A N -0.880 121.966 122.820 0.044 0.000 2.348 236 A HA 0.201 4.523 4.320 0.004 0.000 0.224 236 A C 1.086 178.663 177.584 -0.011 0.000 1.227 236 A CA 0.191 52.243 52.037 0.026 0.000 0.885 236 A CB -0.473 18.544 19.000 0.028 0.000 0.933 236 A HN 0.171 nan 8.150 nan 0.000 0.506 237 S N -0.735 114.933 115.700 -0.053 0.000 2.578 237 S HA 0.393 4.866 4.470 0.004 0.000 0.283 237 S C 0.330 174.902 174.600 -0.048 0.000 1.195 237 S CA -0.320 57.846 58.200 -0.056 0.000 1.050 237 S CB 1.339 64.485 63.200 -0.089 0.000 1.012 237 S HN 0.351 nan 8.310 nan 0.000 0.511 238 E N 0.879 121.069 120.200 -0.016 0.000 2.208 238 E HA -0.109 4.243 4.350 0.004 0.000 0.193 238 E C 0.701 177.316 176.600 0.024 0.000 0.988 238 E CA 0.834 57.235 56.400 0.002 0.000 0.828 238 E CB -0.068 29.640 29.700 0.013 0.000 0.763 238 E HN 0.663 nan 8.360 nan 0.000 0.478 239 D N 0.694 121.120 120.400 0.043 0.000 2.218 239 D HA -0.175 4.467 4.640 0.004 0.000 0.204 239 D C 1.858 178.220 176.300 0.103 0.000 0.976 239 D CA 0.763 54.856 54.000 0.156 0.000 0.853 239 D CB -0.097 40.770 40.800 0.112 0.000 0.939 239 D HN 0.116 nan 8.370 nan 0.000 0.481 240 Q N 1.030 120.787 119.800 -0.070 0.000 2.119 240 Q HA -0.153 4.190 4.340 0.004 0.000 0.201 240 Q C 1.630 177.579 176.000 -0.085 0.000 0.972 240 Q CA 1.185 56.876 55.803 -0.186 0.000 0.847 240 Q CB 0.150 28.639 28.738 -0.414 0.000 0.903 240 Q HN 0.275 nan 8.270 nan 0.000 0.433 241 K N 0.329 120.707 120.400 -0.037 0.000 2.031 241 K HA -0.172 4.150 4.320 0.004 0.000 0.205 241 K C 2.058 178.677 176.600 0.033 0.000 1.049 241 K CA 1.345 57.632 56.287 0.001 0.000 0.939 241 K CB -0.142 32.361 32.500 0.005 0.000 0.717 241 K HN 0.102 nan 8.250 nan 0.000 0.438 242 E N 1.146 121.377 120.200 0.051 0.000 2.085 242 E HA -0.156 4.196 4.350 0.004 0.000 0.194 242 E C 1.975 178.604 176.600 0.049 0.000 0.994 242 E CA 1.839 58.254 56.400 0.026 0.000 0.801 242 E CB -0.554 29.148 29.700 0.003 0.000 0.743 242 E HN 0.299 nan 8.360 nan 0.000 0.453 243 G N 0.320 109.245 108.800 0.209 0.000 2.418 243 G HA2 -0.294 3.668 3.960 0.004 0.000 0.217 243 G HA3 -0.294 3.668 3.960 0.004 0.000 0.217 243 G C 1.607 176.602 174.900 0.157 0.000 1.158 243 G CA 1.215 46.478 45.100 0.272 0.000 0.771 243 G HN 0.376 nan 8.290 nan 0.000 0.545 244 M N 1.501 121.166 119.600 0.109 0.000 2.067 244 M HA 0.207 4.690 4.480 0.004 0.000 0.260 244 M C 2.710 179.106 176.300 0.160 0.000 1.069 244 M CA 1.841 57.223 55.300 0.136 0.000 1.117 244 M CB -0.495 32.158 32.600 0.088 0.000 1.334 244 M HN 0.213 nan 8.290 nan 0.000 0.407 245 A N 0.052 122.924 122.820 0.087 0.000 1.865 245 A HA -0.068 4.254 4.320 0.004 0.000 0.217 245 A C 2.414 180.021 177.584 0.039 0.000 1.191 245 A CA 2.484 54.550 52.037 0.049 0.000 0.623 245 A CB -1.658 17.352 19.000 0.016 0.000 0.826 245 A HN 0.698 nan 8.150 nan 0.000 0.444 246 A N -1.478 121.361 122.820 0.031 0.000 1.978 246 A HA -0.061 4.261 4.320 0.004 0.000 0.220 246 A C 2.036 179.662 177.584 0.069 0.000 1.170 246 A CA 1.775 53.817 52.037 0.009 0.000 0.636 246 A CB -0.671 18.299 19.000 -0.050 0.000 0.810 246 A HN 0.744 nan 8.150 nan 0.000 0.448 247 F N 0.559 120.505 119.950 -0.006 0.000 2.074 247 F HA -0.049 4.480 4.527 0.003 0.000 0.293 247 F C 1.851 177.654 175.800 0.005 0.000 1.116 247 F CA 1.568 59.572 58.000 0.008 0.000 1.212 247 F CB -0.470 38.545 39.000 0.025 0.000 0.998 247 F HN 0.114 nan 8.300 nan 0.000 0.471 248 L N 0.015 121.153 121.223 -0.142 0.000 2.261 248 L HA -0.187 4.156 4.340 0.004 0.000 0.216 248 L C 1.619 178.364 176.870 -0.208 0.000 1.114 248 L CA 1.486 56.182 54.840 -0.241 0.000 0.777 248 L CB -0.683 41.357 42.059 -0.032 0.000 0.910 248 L HN 0.269 nan 8.230 nan 0.000 0.440 249 E N -0.314 119.804 120.200 -0.137 0.000 2.474 249 E HA 0.026 4.379 4.350 0.004 0.000 0.195 249 E C -0.134 176.398 176.600 -0.113 0.000 1.039 249 E CA -0.214 56.124 56.400 -0.103 0.000 0.881 249 E CB 0.346 30.010 29.700 -0.059 0.000 0.970 249 E HN 0.194 nan 8.360 nan 0.000 0.486 250 K N 1.388 121.687 120.400 -0.167 0.000 3.278 250 K HA -0.264 4.058 4.320 0.004 0.000 0.270 250 K C -0.183 176.381 176.600 -0.060 0.000 0.955 250 K CA 0.703 56.912 56.287 -0.129 0.000 0.723 250 K CB -1.422 30.995 32.500 -0.137 0.000 1.382 250 K HN 0.303 nan 8.250 nan 0.000 0.461 251 R N -1.088 119.389 120.500 -0.039 0.000 2.885 251 R HA 0.484 4.826 4.340 0.004 0.000 0.260 251 R C -1.041 175.243 176.300 -0.027 0.000 1.107 251 R CA -1.334 54.746 56.100 -0.033 0.000 0.978 251 R CB 1.003 31.276 30.300 -0.045 0.000 1.227 251 R HN -0.105 nan 8.270 nan 0.000 0.473 252 K N 1.824 122.198 120.400 -0.043 0.000 2.276 252 K HA 0.292 4.614 4.320 0.004 0.000 0.283 252 K C -2.105 174.414 176.600 -0.136 0.000 1.044 252 K CA -1.619 54.631 56.287 -0.061 0.000 0.944 252 K CB 1.058 33.528 32.500 -0.051 0.000 1.012 252 K HN 0.441 nan 8.250 nan 0.000 0.472 253 P HA 0.197 nan 4.420 nan 0.000 0.284 253 P C -0.866 176.063 177.300 -0.618 0.000 1.253 253 P CA -0.598 62.202 63.100 -0.500 0.000 0.800 253 P CB 0.932 32.178 31.700 -0.757 0.000 0.961 254 R N 2.967 123.141 120.500 -0.543 0.000 2.332 254 R HA 0.362 4.705 4.340 0.004 0.000 0.306 254 R C -0.448 175.656 176.300 -0.326 0.000 1.117 254 R CA -0.694 55.198 56.100 -0.347 0.000 1.108 254 R CB -0.483 29.715 30.300 -0.170 0.000 1.126 254 R HN 0.397 nan 8.270 nan 0.000 0.548 255 F N 1.257 121.198 119.950 -0.015 0.000 2.443 255 F HA 0.162 4.691 4.527 0.003 0.000 0.353 255 F C 1.675 177.464 175.800 -0.018 0.000 1.101 255 F CA -0.041 57.947 58.000 -0.021 0.000 1.226 255 F CB 0.863 39.847 39.000 -0.026 0.000 1.140 255 F HN 0.258 nan 8.300 nan 0.000 0.557 256 Q N 1.588 121.490 119.800 0.171 0.000 2.171 256 Q HA 0.238 4.580 4.340 0.004 0.000 0.218 256 Q C 1.076 177.117 176.000 0.069 0.000 0.822 256 Q CA 0.258 56.114 55.803 0.088 0.000 0.987 256 Q CB 1.042 29.810 28.738 0.050 0.000 1.144 256 Q HN 1.073 nan 8.270 nan 0.000 0.494 257 G N 2.708 111.552 108.800 0.074 0.000 2.225 257 G HA2 -0.310 3.652 3.960 0.004 0.000 0.264 257 G HA3 -0.310 3.652 3.960 0.004 0.000 0.264 257 G C -0.083 174.826 174.900 0.015 0.000 1.060 257 G CA 1.057 46.173 45.100 0.027 0.000 0.833 257 G HN 0.383 nan 8.290 nan 0.000 0.498 258 K N 0.000 120.413 120.400 0.021 0.000 2.780 258 K HA 0.000 4.322 4.320 0.004 0.000 0.191 258 K CA 0.000 56.293 56.287 0.010 0.000 0.838 258 K CB 0.000 32.510 32.500 0.017 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543