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_A 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 0.000 175.784 175.800 -0.027 0.000 0.967 4 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 4 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 5 V N -2.670 117.355 119.914 0.185 0.000 3.432 5 V HA 0.366 4.486 4.120 0.001 0.000 0.298 5 V C 0.439 176.568 176.094 0.058 0.000 1.464 5 V CA 0.781 63.134 62.300 0.088 0.000 1.046 5 V CB 0.734 32.589 31.823 0.053 0.000 0.887 5 V HN 0.621 nan 8.190 nan 0.000 0.441 6 S N 0.931 116.663 115.700 0.052 0.000 2.604 6 S HA 0.554 5.024 4.470 0.001 0.000 0.235 6 S C 0.457 175.030 174.600 -0.045 0.000 1.043 6 S CA 0.281 58.478 58.200 -0.005 0.000 0.997 6 S CB 0.511 63.696 63.200 -0.024 0.000 0.956 6 S HN 0.735 nan 8.310 nan 0.000 0.535 7 I N -1.890 118.647 120.570 -0.055 0.000 3.264 7 I HA 0.961 5.131 4.170 0.001 0.000 0.315 7 I C -1.513 174.589 176.117 -0.025 0.000 1.154 7 I CA -1.617 59.618 61.300 -0.108 0.000 0.962 7 I CB 2.067 39.905 38.000 -0.271 0.000 1.265 7 I HN -0.086 nan 8.210 nan 0.000 0.463 8 A N 2.207 125.014 122.820 -0.022 0.000 2.385 8 A HA 0.877 5.198 4.320 0.001 0.000 0.290 8 A C -0.681 176.943 177.584 0.066 0.000 1.094 8 A CA -0.400 51.669 52.037 0.053 0.000 0.729 8 A CB 1.112 20.138 19.000 0.044 0.000 1.194 8 A HN 1.166 nan 8.150 nan 0.000 0.442 9 A N 3.085 125.984 122.820 0.133 0.000 2.330 9 A HA 0.926 5.246 4.320 0.001 0.000 0.327 9 A C 0.138 177.870 177.584 0.246 0.000 1.155 9 A CA -0.595 51.569 52.037 0.213 0.000 0.803 9 A CB 0.806 19.921 19.000 0.193 0.000 1.208 9 A HN 1.320 nan 8.150 nan 0.000 0.477 10 R N 1.098 121.771 120.500 0.289 0.000 2.810 10 R HA 0.723 5.063 4.340 0.001 0.000 0.266 10 R C -1.393 175.020 176.300 0.187 0.000 1.061 10 R CA -0.904 55.324 56.100 0.212 0.000 0.943 10 R CB 1.092 31.457 30.300 0.109 0.000 1.237 10 R HN 0.604 nan 8.270 nan 0.000 0.459 11 Q N 0.016 119.885 119.800 0.116 0.000 2.375 11 Q HA 0.357 4.697 4.340 0.001 0.000 0.271 11 Q C -1.451 174.554 176.000 0.009 0.000 1.074 11 Q CA -0.862 54.964 55.803 0.038 0.000 0.808 11 Q CB 3.089 31.886 28.738 0.098 0.000 1.327 11 Q HN 0.541 nan 8.270 nan 0.000 0.441 12 E N 1.106 121.288 120.200 -0.029 0.000 2.502 12 E HA 0.415 4.765 4.350 0.001 0.000 0.261 12 E C -0.160 176.424 176.600 -0.026 0.000 0.974 12 E CA -0.228 56.160 56.400 -0.019 0.000 0.795 12 E CB 1.475 31.161 29.700 -0.023 0.000 1.385 12 E HN 0.883 nan 8.360 nan 0.000 0.400 13 G N 2.491 111.285 108.800 -0.010 0.000 2.527 13 G HA2 -0.372 3.588 3.960 0.001 0.000 0.268 13 G HA3 -0.372 3.588 3.960 0.001 0.000 0.268 13 G C 0.649 175.540 174.900 -0.015 0.000 1.175 13 G CA -0.028 45.067 45.100 -0.009 0.000 0.962 13 G HN 0.664 nan 8.290 nan 0.000 0.560 14 A N -0.638 122.170 122.820 -0.020 0.000 2.370 14 A HA 0.608 4.929 4.320 0.001 0.000 0.238 14 A C 0.628 178.175 177.584 -0.063 0.000 1.289 14 A CA 1.235 53.257 52.037 -0.024 0.000 0.885 14 A CB -0.077 18.918 19.000 -0.009 0.000 0.961 14 A HN 1.500 nan 8.150 nan 0.000 0.499 15 V N 0.340 120.198 119.914 -0.092 0.000 2.398 15 V HA 0.584 4.704 4.120 0.001 0.000 0.286 15 V C 0.723 176.644 176.094 -0.288 0.000 1.026 15 V CA -0.395 61.812 62.300 -0.155 0.000 0.868 15 V CB 1.361 33.118 31.823 -0.110 0.000 0.982 15 V HN 0.389 nan 8.190 nan 0.000 0.443 16 G N 5.368 113.852 108.800 -0.527 0.000 2.338 16 G HA2 0.635 4.595 3.960 0.001 0.000 0.298 16 G HA3 0.635 4.595 3.960 0.001 0.000 0.298 16 G C -0.674 173.767 174.900 -0.765 0.000 1.140 16 G CA -0.384 43.998 45.100 -1.196 0.000 0.860 16 G HN 0.468 nan 8.290 nan 0.000 0.470 17 I N 2.850 123.133 120.570 -0.479 0.000 2.406 17 I HA 0.396 4.566 4.170 0.001 0.000 0.290 17 I C -0.271 175.874 176.117 0.045 0.000 0.999 17 I CA -0.670 60.545 61.300 -0.141 0.000 1.124 17 I CB 1.664 39.629 38.000 -0.058 0.000 1.289 17 I HN 0.289 nan 8.210 nan 0.000 0.441 18 I N 5.148 125.751 120.570 0.054 0.000 2.406 18 I HA 0.343 4.514 4.170 0.001 0.000 0.290 18 I C 0.018 176.136 176.117 0.001 0.000 0.999 18 I CA -0.510 60.831 61.300 0.069 0.000 1.124 18 I CB 2.168 40.203 38.000 0.059 0.000 1.289 18 I HN 0.567 nan 8.210 nan 0.000 0.441 19 E N 7.157 127.346 120.200 -0.017 0.000 2.165 19 E HA 0.437 4.787 4.350 0.001 0.000 0.266 19 E C -1.108 175.442 176.600 -0.084 0.000 0.889 19 E CA -0.737 55.639 56.400 -0.041 0.000 0.756 19 E CB 1.431 31.124 29.700 -0.011 0.000 1.131 19 E HN 0.530 nan 8.360 nan 0.000 0.411 20 L N 3.193 124.335 121.223 -0.134 0.000 2.462 20 L HA 0.237 4.578 4.340 0.001 0.000 0.272 20 L C 0.374 177.186 176.870 -0.096 0.000 1.166 20 L CA -0.104 54.644 54.840 -0.153 0.000 0.880 20 L CB 0.723 42.642 42.059 -0.233 0.000 1.142 20 L HN 0.619 nan 8.230 nan 0.000 0.473 21 A N 4.751 127.528 122.820 -0.071 0.000 3.201 21 A HA 0.440 4.761 4.320 0.001 0.000 0.312 21 A C 0.280 177.847 177.584 -0.028 0.000 1.011 21 A CA -0.474 51.540 52.037 -0.039 0.000 0.987 21 A CB -0.096 18.893 19.000 -0.018 0.000 1.060 21 A HN 0.631 nan 8.150 nan 0.000 0.505 22 R N 0.740 121.220 120.500 -0.034 0.000 2.648 22 R HA 0.191 4.532 4.340 0.001 0.000 0.341 22 R C -2.427 173.861 176.300 -0.020 0.000 1.154 22 R CA -1.277 54.810 56.100 -0.021 0.000 1.228 22 R CB 0.553 30.841 30.300 -0.021 0.000 1.311 22 R HN 0.381 nan 8.270 nan 0.000 0.659 23 P HA -0.174 nan 4.420 nan 0.000 0.223 23 P C 0.540 177.836 177.300 -0.008 0.000 1.144 23 P CA 1.165 64.257 63.100 -0.015 0.000 0.783 23 P CB 0.264 31.957 31.700 -0.012 0.000 0.771 24 D N 0.682 121.079 120.400 -0.005 0.000 2.310 24 D HA -0.082 4.559 4.640 0.001 0.000 0.212 24 D C 1.298 177.598 176.300 0.001 0.000 0.965 24 D CA 1.066 55.065 54.000 -0.001 0.000 0.879 24 D CB -0.523 40.277 40.800 0.001 0.000 0.921 24 D HN 0.243 nan 8.370 nan 0.000 0.510 25 V N -2.596 117.318 119.914 0.000 0.000 2.909 25 V HA 0.311 4.431 4.120 0.001 0.000 0.362 25 V C 0.833 176.929 176.094 0.003 0.000 1.356 25 V CA -0.718 61.585 62.300 0.005 0.000 1.195 25 V CB -0.488 31.340 31.823 0.008 0.000 1.256 25 V HN 0.065 nan 8.190 nan 0.000 0.567 26 L N 0.864 122.085 121.223 -0.002 0.000 3.737 26 L HA -0.280 4.060 4.340 0.001 0.000 0.418 26 L C 0.773 177.635 176.870 -0.014 0.000 1.216 26 L CA 0.736 55.572 54.840 -0.006 0.000 0.915 26 L CB -1.966 40.094 42.059 0.002 0.000 1.834 26 L HN 0.796 nan 8.230 nan 0.000 0.943 27 N N -2.564 116.120 118.700 -0.026 0.000 2.735 27 N HA -0.178 4.562 4.740 0.001 0.000 0.248 27 N C 0.637 176.130 175.510 -0.028 0.000 1.083 27 N CA 1.256 54.277 53.050 -0.048 0.000 0.703 27 N CB -0.813 37.613 38.487 -0.101 0.000 1.005 27 N HN 0.716 nan 8.380 nan 0.000 0.550 28 A N 0.331 123.153 122.820 0.003 0.000 2.567 28 A HA 0.181 4.502 4.320 0.001 0.000 0.240 28 A C 0.963 178.569 177.584 0.036 0.000 1.053 28 A CA 0.190 52.247 52.037 0.033 0.000 0.755 28 A CB 0.130 19.153 19.000 0.038 0.000 0.978 28 A HN 0.365 nan 8.150 nan 0.000 0.507 29 L N 4.099 125.368 121.223 0.077 0.000 2.401 29 L HA 0.162 4.503 4.340 0.001 0.000 0.283 29 L C 1.014 177.948 176.870 0.106 0.000 1.151 29 L CA -0.278 54.618 54.840 0.093 0.000 0.942 29 L CB -0.377 41.800 42.059 0.195 0.000 1.283 29 L HN 0.863 nan 8.230 nan 0.000 0.442 30 S N 2.086 117.820 115.700 0.056 0.000 2.632 30 S HA 0.307 4.778 4.470 0.001 0.000 0.267 30 S C 1.175 175.802 174.600 0.046 0.000 1.276 30 S CA -0.724 57.507 58.200 0.052 0.000 0.998 30 S CB 1.496 64.713 63.200 0.029 0.000 0.953 30 S HN 0.578 nan 8.310 nan 0.000 0.547 31 R N 0.099 120.623 120.500 0.041 0.000 2.105 31 R HA -0.114 4.226 4.340 0.001 0.000 0.239 31 R C 2.448 178.745 176.300 -0.005 0.000 1.135 31 R CA 1.494 57.607 56.100 0.022 0.000 0.967 31 R CB -0.371 29.933 30.300 0.007 0.000 0.861 31 R HN 0.584 nan 8.270 nan 0.000 0.442 32 Q N 0.558 120.357 119.800 -0.001 0.000 2.050 32 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 32 Q C 1.994 177.979 176.000 -0.025 0.000 0.980 32 Q CA 1.616 57.416 55.803 -0.004 0.000 0.840 32 Q CB -0.158 28.585 28.738 0.008 0.000 0.898 32 Q HN 0.357 nan 8.270 nan 0.000 0.424 33 M N -0.609 118.970 119.600 -0.034 0.000 2.117 33 M HA -0.154 4.327 4.480 0.001 0.000 0.262 33 M C 1.883 178.103 176.300 -0.134 0.000 1.065 33 M CA 1.184 56.439 55.300 -0.074 0.000 1.114 33 M CB 0.049 32.612 32.600 -0.061 0.000 1.361 33 M HN 0.024 nan 8.290 nan 0.000 0.408 34 V N 0.928 120.762 119.914 -0.133 0.000 2.343 34 V HA -0.263 3.857 4.120 0.001 0.000 0.247 34 V C 2.702 178.652 176.094 -0.240 0.000 1.051 34 V CA 1.934 64.079 62.300 -0.258 0.000 1.036 34 V CB -1.435 30.215 31.823 -0.288 0.000 0.654 34 V HN 0.661 nan 8.190 nan 0.000 0.451 35 A N -0.301 122.433 122.820 -0.143 0.000 1.908 35 A HA -0.263 4.057 4.320 0.001 0.000 0.218 35 A C 2.167 179.698 177.584 -0.089 0.000 1.181 35 A CA 2.014 53.994 52.037 -0.095 0.000 0.627 35 A CB -0.449 18.530 19.000 -0.036 0.000 0.818 35 A HN 0.661 nan 8.150 nan 0.000 0.445 36 E N -0.401 119.732 120.200 -0.113 0.000 2.106 36 E HA -0.104 4.246 4.350 0.001 0.000 0.192 36 E C 1.911 178.251 176.600 -0.433 0.000 0.984 36 E CA 1.017 57.285 56.400 -0.219 0.000 0.806 36 E CB -0.287 29.251 29.700 -0.270 0.000 0.750 36 E HN 0.704 nan 8.360 nan 0.000 0.458 37 I N 0.938 121.305 120.570 -0.338 0.000 2.179 37 I HA -0.264 3.906 4.170 0.001 0.000 0.242 37 I C 2.418 178.398 176.117 -0.229 0.000 1.088 37 I CA 0.889 62.005 61.300 -0.306 0.000 1.357 37 I CB -0.268 37.565 38.000 -0.279 0.000 1.051 37 I HN -0.017 nan 8.210 nan 0.000 0.409 38 V N 1.081 120.873 119.914 -0.204 0.000 2.295 38 V HA -0.314 3.806 4.120 0.001 0.000 0.246 38 V C 2.739 178.783 176.094 -0.082 0.000 1.049 38 V CA 2.061 64.279 62.300 -0.136 0.000 1.024 38 V CB -1.037 30.708 31.823 -0.130 0.000 0.648 38 V HN 0.508 nan 8.190 nan 0.000 0.447 39 A N -0.101 122.682 122.820 -0.062 0.000 1.908 39 A HA -0.152 4.168 4.320 0.001 0.000 0.218 39 A C 2.387 179.969 177.584 -0.004 0.000 1.181 39 A CA 2.293 54.341 52.037 0.018 0.000 0.627 39 A CB -0.750 18.345 19.000 0.158 0.000 0.818 39 A HN 0.590 nan 8.150 nan 0.000 0.445 40 A N -0.846 121.906 122.820 -0.112 0.000 1.929 40 A HA 0.111 4.432 4.320 0.001 0.000 0.216 40 A C 2.217 179.706 177.584 -0.157 0.000 1.176 40 A CA 1.511 53.427 52.037 -0.202 0.000 0.628 40 A CB -0.768 18.023 19.000 -0.349 0.000 0.816 40 A HN 0.344 nan 8.150 nan 0.000 0.444 41 V N 0.321 120.216 119.914 -0.031 0.000 2.295 41 V HA -0.266 3.855 4.120 0.001 0.000 0.246 41 V C 2.377 178.514 176.094 0.072 0.000 1.049 41 V CA 2.286 64.639 62.300 0.088 0.000 1.024 41 V CB -0.853 30.992 31.823 0.037 0.000 0.648 41 V HN 0.633 nan 8.190 nan 0.000 0.447 42 E N 0.150 120.358 120.200 0.013 0.000 2.153 42 E HA -0.184 4.166 4.350 0.001 0.000 0.194 42 E C 2.275 178.881 176.600 0.009 0.000 0.988 42 E CA 1.209 57.619 56.400 0.018 0.000 0.811 42 E CB -0.283 29.420 29.700 0.005 0.000 0.746 42 E HN 0.620 nan 8.360 nan 0.000 0.466 43 A N 0.836 123.626 122.820 -0.050 0.000 1.873 43 A HA -0.145 4.175 4.320 0.001 0.000 0.215 43 A C 1.818 179.374 177.584 -0.048 0.000 1.186 43 A CA 1.008 52.986 52.037 -0.097 0.000 0.616 43 A CB -0.610 18.265 19.000 -0.210 0.000 0.823 43 A HN 0.142 nan 8.150 nan 0.000 0.442 44 F N 0.412 120.377 119.950 0.026 0.000 2.171 44 F HA -0.116 4.412 4.527 0.001 0.000 0.300 44 F C 2.049 177.858 175.800 0.015 0.000 1.090 44 F CA 1.329 59.340 58.000 0.020 0.000 1.293 44 F CB -0.794 38.214 39.000 0.013 0.000 1.013 44 F HN 0.387 nan 8.300 nan 0.000 0.486 45 D N -0.043 120.478 120.400 0.201 0.000 2.097 45 D HA -0.163 4.477 4.640 0.001 0.000 0.195 45 D C 2.306 178.657 176.300 0.086 0.000 0.989 45 D CA 1.433 55.504 54.000 0.117 0.000 0.827 45 D CB -0.014 40.836 40.800 0.083 0.000 0.966 45 D HN 0.084 nan 8.370 nan 0.000 0.456 46 R N -0.119 120.422 120.500 0.069 0.000 2.096 46 R HA -0.070 4.271 4.340 0.001 0.000 0.235 46 R C 0.631 176.964 176.300 0.056 0.000 1.127 46 R CA 0.585 56.714 56.100 0.049 0.000 0.968 46 R CB -0.649 29.669 30.300 0.030 0.000 0.861 46 R HN 0.173 nan 8.270 nan 0.000 0.440 47 N N 2.286 121.034 118.700 0.080 0.000 2.427 47 N HA -0.078 4.663 4.740 0.001 0.000 0.269 47 N C 0.012 175.569 175.510 0.079 0.000 1.235 47 N CA 0.513 53.614 53.050 0.085 0.000 0.934 47 N CB 0.843 39.410 38.487 0.134 0.000 1.121 47 N HN 0.172 nan 8.380 nan 0.000 0.480 48 E N 2.119 122.352 120.200 0.055 0.000 2.516 48 E HA -0.055 4.295 4.350 0.001 0.000 0.199 48 E C 0.692 177.318 176.600 0.043 0.000 1.069 48 E CA 0.401 56.828 56.400 0.044 0.000 0.876 48 E CB 0.388 30.108 29.700 0.033 0.000 0.843 48 E HN 0.442 nan 8.360 nan 0.000 0.530 49 K N 0.068 120.499 120.400 0.053 0.000 2.361 49 K HA 0.069 4.389 4.320 0.001 0.000 0.196 49 K C 0.222 176.846 176.600 0.041 0.000 1.039 49 K CA 0.256 56.570 56.287 0.046 0.000 1.001 49 K CB 0.690 33.221 32.500 0.051 0.000 0.795 49 K HN -0.058 nan 8.250 nan 0.000 0.495 50 V N 2.766 122.713 119.914 0.056 0.000 2.304 50 V HA 0.226 4.346 4.120 0.001 0.000 0.269 50 V C 1.105 177.205 176.094 0.009 0.000 1.036 50 V CA -0.253 62.062 62.300 0.024 0.000 0.840 50 V CB 1.034 32.901 31.823 0.072 0.000 1.036 50 V HN 0.112 nan 8.190 nan 0.000 0.466 51 R N 2.866 123.359 120.500 -0.013 0.000 2.276 51 R HA 0.274 4.614 4.340 0.001 0.000 0.196 51 R C -0.195 176.089 176.300 -0.026 0.000 0.961 51 R CA 0.410 56.503 56.100 -0.012 0.000 1.024 51 R CB 0.613 30.907 30.300 -0.010 0.000 0.940 51 R HN 0.528 nan 8.270 nan 0.000 0.480 52 V N 1.012 120.894 119.914 -0.054 0.000 3.012 52 V HA 0.400 4.520 4.120 0.001 0.000 0.307 52 V C -0.815 175.207 176.094 -0.119 0.000 1.166 52 V CA -0.864 61.398 62.300 -0.063 0.000 0.974 52 V CB 2.912 34.701 31.823 -0.056 0.000 1.040 52 V HN -0.017 nan 8.190 nan 0.000 0.428 53 I N 2.550 123.063 120.570 -0.093 0.000 2.545 53 I HA 0.654 4.825 4.170 0.001 0.000 0.292 53 I C -1.023 175.051 176.117 -0.073 0.000 1.040 53 I CA -0.975 60.244 61.300 -0.135 0.000 1.068 53 I CB 2.273 40.245 38.000 -0.048 0.000 1.251 53 I HN 0.261 nan 8.210 nan 0.000 0.424 54 V N 6.704 126.566 119.914 -0.088 0.000 2.540 54 V HA 0.488 4.609 4.120 0.001 0.000 0.302 54 V C -0.245 175.863 176.094 0.023 0.000 1.035 54 V CA -0.552 61.736 62.300 -0.019 0.000 0.873 54 V CB 2.062 33.868 31.823 -0.029 0.000 0.992 54 V HN 0.456 nan 8.190 nan 0.000 0.428 55 L N 3.934 125.212 121.223 0.092 0.000 2.329 55 L HA 0.844 5.184 4.340 0.001 0.000 0.279 55 L C -0.053 176.967 176.870 0.249 0.000 1.014 55 L CA -0.076 54.843 54.840 0.133 0.000 0.814 55 L CB 2.045 44.212 42.059 0.181 0.000 1.257 55 L HN 0.725 nan 8.230 nan 0.000 0.424 56 T N 1.120 115.765 114.554 0.151 0.000 2.802 56 T HA 0.643 4.993 4.350 0.001 0.000 0.311 56 T C -0.873 173.820 174.700 -0.012 0.000 1.405 56 T CA -0.332 61.900 62.100 0.221 0.000 1.016 56 T CB 1.953 70.913 68.868 0.154 0.000 1.352 56 T HN 0.747 nan 8.240 nan 0.000 0.498 57 G N 1.280 110.091 108.800 0.018 0.000 2.420 57 G HA2 0.627 4.588 3.960 0.001 0.000 0.331 57 G HA3 0.627 4.588 3.960 0.001 0.000 0.331 57 G C -0.945 173.944 174.900 -0.018 0.000 1.168 57 G CA -0.671 44.373 45.100 -0.094 0.000 0.936 57 G HN 0.785 nan 8.290 nan 0.000 0.479 58 R N 0.886 121.364 120.500 -0.037 0.000 2.357 58 R HA 0.565 4.905 4.340 0.001 0.000 0.296 58 R C 0.840 177.133 176.300 -0.012 0.000 1.052 58 R CA 1.037 57.128 56.100 -0.015 0.000 0.988 58 R CB 0.506 30.796 30.300 -0.017 0.000 1.025 58 R HN 1.327 nan 8.270 nan 0.000 0.469 59 G N 2.822 111.620 108.800 -0.003 0.000 2.482 59 G HA2 -0.261 3.699 3.960 0.001 0.000 0.214 59 G HA3 -0.261 3.699 3.960 0.001 0.000 0.214 59 G C 0.237 175.137 174.900 -0.000 0.000 1.271 59 G CA -0.052 45.046 45.100 -0.003 0.000 0.944 59 G HN 0.663 nan 8.290 nan 0.000 0.568 60 R N 0.304 120.802 120.500 -0.004 0.000 2.093 60 R HA 0.405 4.746 4.340 0.001 0.000 0.224 60 R C 1.521 177.818 176.300 -0.006 0.000 1.101 60 R CA 1.375 57.470 56.100 -0.007 0.000 0.979 60 R CB -0.201 30.092 30.300 -0.012 0.000 0.877 60 R HN 0.950 nan 8.270 nan 0.000 0.441 61 A N -0.298 122.523 122.820 0.001 0.000 2.320 61 A HA 0.321 4.641 4.320 0.001 0.000 0.334 61 A C 0.056 177.676 177.584 0.060 0.000 1.147 61 A CA -0.639 51.408 52.037 0.016 0.000 0.820 61 A CB 0.689 19.691 19.000 0.003 0.000 1.218 61 A HN 0.173 nan 8.150 nan 0.000 0.482 62 F N 1.700 121.606 119.950 -0.072 0.000 2.074 62 F HA 0.441 4.968 4.527 0.001 0.000 0.290 62 F C 0.912 176.703 175.800 -0.015 0.000 1.118 62 F CA 1.345 59.319 58.000 -0.045 0.000 1.199 62 F CB 0.079 39.041 39.000 -0.063 0.000 1.012 62 F HN 0.741 nan 8.300 nan 0.000 0.472 63 A N -0.260 122.619 122.820 0.098 0.000 2.522 63 A HA 0.642 4.962 4.320 0.001 0.000 0.290 63 A C -0.964 176.677 177.584 0.095 0.000 1.047 63 A CA -0.138 51.908 52.037 0.014 0.000 0.935 63 A CB -0.268 18.697 19.000 -0.058 0.000 1.451 63 A HN 0.672 nan 8.150 nan 0.000 0.398 64 A N 2.266 125.118 122.820 0.053 0.000 2.922 64 A HA 0.649 4.969 4.320 0.001 0.000 0.298 64 A C 1.261 178.892 177.584 0.077 0.000 1.588 64 A CA 0.866 52.934 52.037 0.052 0.000 1.288 64 A CB -1.082 17.933 19.000 0.026 0.000 1.130 64 A HN 2.863 nan 8.150 nan 0.000 0.557 65 G N 0.534 109.404 108.800 0.116 0.000 2.796 65 G HA2 0.317 4.277 3.960 0.001 0.000 0.226 65 G HA3 0.317 4.277 3.960 0.001 0.000 0.226 65 G C 0.247 175.235 174.900 0.146 0.000 1.381 65 G CA -0.241 44.944 45.100 0.142 0.000 0.867 65 G HN 2.070 nan 8.290 nan 0.000 0.552 66 A N -0.092 122.822 122.820 0.156 0.000 2.264 66 A HA 0.650 4.971 4.320 0.001 0.000 0.304 66 A C 0.543 178.192 177.584 0.109 0.000 1.100 66 A CA 0.586 52.716 52.037 0.155 0.000 0.839 66 A CB 0.556 19.666 19.000 0.183 0.000 1.121 66 A HN 1.519 nan 8.150 nan 0.000 0.496 67 D N 1.274 121.728 120.400 0.090 0.000 2.371 67 D HA 0.060 4.701 4.640 0.001 0.000 0.256 67 D C 0.558 176.897 176.300 0.066 0.000 1.193 67 D CA -0.395 53.644 54.000 0.066 0.000 0.881 67 D CB 0.634 41.464 40.800 0.050 0.000 1.143 67 D HN 0.229 nan 8.370 nan 0.000 0.473 68 I N 2.306 122.913 120.570 0.061 0.000 2.286 68 I HA -0.218 3.952 4.170 0.001 0.000 0.245 68 I C 2.406 178.552 176.117 0.047 0.000 1.104 68 I CA 0.830 62.165 61.300 0.058 0.000 1.397 68 I CB -1.374 36.659 38.000 0.055 0.000 1.072 68 I HN 0.478 nan 8.210 nan 0.000 0.417 69 Q N 1.699 121.523 119.800 0.040 0.000 2.173 69 Q HA -0.280 4.061 4.340 0.001 0.000 0.208 69 Q C 2.116 178.136 176.000 0.032 0.000 0.989 69 Q CA 2.287 58.110 55.803 0.033 0.000 0.872 69 Q CB -0.368 28.386 28.738 0.028 0.000 0.909 69 Q HN 0.562 nan 8.270 nan 0.000 0.420 70 E N -1.042 119.179 120.200 0.035 0.000 2.110 70 E HA -0.185 4.165 4.350 0.001 0.000 0.193 70 E C 1.505 178.125 176.600 0.034 0.000 0.988 70 E CA 1.595 58.014 56.400 0.033 0.000 0.804 70 E CB -0.041 29.679 29.700 0.034 0.000 0.745 70 E HN 0.579 nan 8.360 nan 0.000 0.458 71 M N -0.688 118.937 119.600 0.042 0.000 2.465 71 M HA 0.267 4.748 4.480 0.001 0.000 0.249 71 M C 2.192 178.517 176.300 0.042 0.000 1.130 71 M CA 0.441 55.767 55.300 0.044 0.000 1.067 71 M CB 0.467 33.100 32.600 0.056 0.000 1.394 71 M HN 0.077 nan 8.290 nan 0.000 0.483 72 A N 2.141 124.985 122.820 0.040 0.000 1.944 72 A HA -0.229 4.092 4.320 0.001 0.000 0.222 72 A C 1.972 179.576 177.584 0.033 0.000 1.237 72 A CA 2.019 54.077 52.037 0.036 0.000 0.668 72 A CB -0.522 18.497 19.000 0.032 0.000 0.830 72 A HN 0.557 nan 8.150 nan 0.000 0.471 73 K N -0.390 120.029 120.400 0.031 0.000 2.514 73 K HA 0.158 4.478 4.320 0.001 0.000 0.207 73 K C -0.967 175.653 176.600 0.032 0.000 1.035 73 K CA -0.323 55.982 56.287 0.029 0.000 1.113 73 K CB 0.358 32.873 32.500 0.025 0.000 0.846 73 K HN 0.386 nan 8.250 nan 0.000 0.491 74 D N 2.765 123.186 120.400 0.036 0.000 2.360 74 D HA 0.030 4.670 4.640 0.001 0.000 0.242 74 D C -0.082 176.242 176.300 0.041 0.000 1.184 74 D CA 0.352 54.376 54.000 0.040 0.000 0.930 74 D CB 0.986 41.812 40.800 0.042 0.000 1.161 74 D HN 0.257 nan 8.370 nan 0.000 0.447 75 D N -1.799 118.628 120.400 0.045 0.000 2.450 75 D HA 0.370 5.011 4.640 0.001 0.000 0.238 75 D C -2.266 174.060 176.300 0.045 0.000 1.020 75 D CA -1.417 52.608 54.000 0.043 0.000 1.010 75 D CB 1.191 42.017 40.800 0.044 0.000 1.342 75 D HN -0.088 nan 8.370 nan 0.000 0.530 76 P HA -0.144 nan 4.420 nan 0.000 0.215 76 P C 1.286 178.597 177.300 0.017 0.000 1.157 76 P CA 0.878 63.992 63.100 0.024 0.000 0.874 76 P CB 0.064 31.770 31.700 0.011 0.000 0.790 77 I N -0.713 119.876 120.570 0.032 0.000 2.226 77 I HA -0.193 3.977 4.170 0.001 0.000 0.245 77 I C 2.513 178.708 176.117 0.130 0.000 1.100 77 I CA 1.483 62.810 61.300 0.046 0.000 1.374 77 I CB -1.438 36.629 38.000 0.112 0.000 1.057 77 I HN 0.014 nan 8.210 nan 0.000 0.413 78 R N 1.172 121.755 120.500 0.138 0.000 2.081 78 R HA -0.149 4.191 4.340 0.001 0.000 0.235 78 R C 2.398 178.776 176.300 0.130 0.000 1.131 78 R CA 1.322 57.518 56.100 0.160 0.000 0.960 78 R CB -0.173 30.187 30.300 0.100 0.000 0.856 78 R HN 0.300 nan 8.270 nan 0.000 0.436 79 L N 0.424 121.691 121.223 0.075 0.000 2.093 79 L HA -0.147 4.194 4.340 0.001 0.000 0.208 79 L C 2.569 179.461 176.870 0.037 0.000 1.085 79 L CA 1.367 56.236 54.840 0.049 0.000 0.755 79 L CB -0.502 41.589 42.059 0.053 0.000 0.904 79 L HN 0.273 nan 8.230 nan 0.000 0.435 80 E N 0.100 120.294 120.200 -0.011 0.000 2.051 80 E HA -0.245 4.105 4.350 0.001 0.000 0.192 80 E C 2.033 178.570 176.600 -0.105 0.000 0.991 80 E CA 1.790 58.120 56.400 -0.117 0.000 0.799 80 E CB -0.398 29.136 29.700 -0.277 0.000 0.748 80 E HN 0.386 nan 8.360 nan 0.000 0.449 81 W N -0.202 121.109 121.300 0.018 0.000 2.388 81 W HA -0.068 4.593 4.660 0.001 0.000 0.294 81 W C 2.128 178.651 176.519 0.006 0.000 1.212 81 W CA 0.401 57.753 57.345 0.012 0.000 1.271 81 W CB -0.288 29.178 29.460 0.009 0.000 1.126 81 W HN 0.203 nan 8.180 nan 0.000 0.535 82 L N 1.570 122.927 121.223 0.224 0.000 2.093 82 L HA -0.122 4.219 4.340 0.001 0.000 0.208 82 L C 1.063 177.973 176.870 0.066 0.000 1.085 82 L CA 1.813 56.721 54.840 0.114 0.000 0.755 82 L CB -1.032 41.059 42.059 0.054 0.000 0.904 82 L HN 0.168 nan 8.230 nan 0.000 0.435 83 N N 0.208 118.937 118.700 0.049 0.000 2.705 83 N HA -0.305 4.436 4.740 0.001 0.000 0.255 83 N C 1.116 176.622 175.510 -0.006 0.000 1.008 83 N CA 1.036 54.112 53.050 0.043 0.000 0.742 83 N CB -0.945 37.588 38.487 0.076 0.000 0.906 83 N HN 0.767 nan 8.380 nan 0.000 0.541 84 Q N -1.351 118.357 119.800 -0.152 0.000 2.226 84 Q HA -0.145 4.195 4.340 0.001 0.000 0.204 84 Q C 0.933 176.840 176.000 -0.154 0.000 0.975 84 Q CA 1.364 57.033 55.803 -0.223 0.000 0.866 84 Q CB -0.351 28.153 28.738 -0.390 0.000 0.915 84 Q HN 0.509 nan 8.270 nan 0.000 0.440 85 F N 1.089 121.151 119.950 0.187 0.000 2.802 85 F HA 0.228 4.756 4.527 0.001 0.000 0.300 85 F C 2.238 178.177 175.800 0.232 0.000 1.168 85 F CA 0.337 58.485 58.000 0.246 0.000 1.433 85 F CB -0.335 38.708 39.000 0.071 0.000 1.115 85 F HN 0.202 nan 8.300 nan 0.000 0.582 86 A N -0.231 122.740 122.820 0.251 0.000 2.015 86 A HA -0.145 4.175 4.320 0.001 0.000 0.219 86 A C 1.959 179.639 177.584 0.161 0.000 1.163 86 A CA 1.661 53.805 52.037 0.178 0.000 0.646 86 A CB -0.503 18.565 19.000 0.113 0.000 0.806 86 A HN 0.184 nan 8.150 nan 0.000 0.448 87 D N -1.254 119.236 120.400 0.151 0.000 2.149 87 D HA -0.115 4.525 4.640 0.001 0.000 0.201 87 D C 1.514 177.837 176.300 0.037 0.000 0.972 87 D CA 0.855 54.880 54.000 0.043 0.000 0.835 87 D CB -0.297 40.473 40.800 -0.051 0.000 0.966 87 D HN 0.705 nan 8.370 nan 0.000 0.476 88 W N 1.503 122.867 121.300 0.108 0.000 2.436 88 W HA -0.043 4.618 4.660 0.001 0.000 0.284 88 W C 1.948 178.519 176.519 0.087 0.000 1.225 88 W CA 0.460 57.877 57.345 0.118 0.000 1.271 88 W CB -0.187 29.386 29.460 0.188 0.000 1.114 88 W HN -0.085 nan 8.180 nan 0.000 0.559 89 D N -0.135 120.445 120.400 0.299 0.000 2.144 89 D HA -0.135 4.505 4.640 0.001 0.000 0.199 89 D C 1.997 178.368 176.300 0.118 0.000 0.984 89 D CA 1.234 55.343 54.000 0.180 0.000 0.834 89 D CB -0.457 40.430 40.800 0.145 0.000 0.955 89 D HN 0.221 nan 8.370 nan 0.000 0.465 90 R N 0.154 120.710 120.500 0.094 0.000 2.120 90 R HA -0.016 4.324 4.340 0.001 0.000 0.234 90 R C 2.465 178.790 176.300 0.042 0.000 1.123 90 R CA 0.355 56.487 56.100 0.053 0.000 0.975 90 R CB -0.290 30.028 30.300 0.029 0.000 0.866 90 R HN 0.184 nan 8.270 nan 0.000 0.446 91 L N 0.221 121.468 121.223 0.040 0.000 2.056 91 L HA -0.158 4.183 4.340 0.001 0.000 0.207 91 L C 1.981 178.891 176.870 0.066 0.000 1.078 91 L CA 1.304 56.161 54.840 0.029 0.000 0.749 91 L CB -0.100 41.956 42.059 -0.005 0.000 0.901 91 L HN 0.131 nan 8.230 nan 0.000 0.433 92 S N 0.134 115.893 115.700 0.099 0.000 2.419 92 S HA -0.140 4.331 4.470 0.001 0.000 0.235 92 S C 1.625 176.258 174.600 0.055 0.000 1.019 92 S CA 1.548 59.799 58.200 0.086 0.000 0.982 92 S CB -0.376 62.881 63.200 0.096 0.000 0.789 92 S HN 0.614 nan 8.310 nan 0.000 0.490 93 I N -1.244 119.357 120.570 0.051 0.000 3.875 93 I HA 0.269 4.440 4.170 0.001 0.000 0.329 93 I C -0.086 176.054 176.117 0.037 0.000 1.295 93 I CA -0.308 61.016 61.300 0.039 0.000 1.129 93 I CB -0.143 37.880 38.000 0.040 0.000 1.008 93 I HN -0.139 nan 8.210 nan 0.000 0.413 94 V N 2.810 122.748 119.914 0.040 0.000 2.585 94 V HA 0.012 4.132 4.120 0.001 0.000 0.296 94 V C 1.298 177.414 176.094 0.036 0.000 1.035 94 V CA 0.391 62.715 62.300 0.040 0.000 1.084 94 V CB 0.841 32.691 31.823 0.043 0.000 0.953 94 V HN 0.408 nan 8.190 nan 0.000 0.483 95 K N 1.890 122.312 120.400 0.036 0.000 2.400 95 K HA 0.070 4.390 4.320 0.001 0.000 0.194 95 K C 0.689 177.305 176.600 0.026 0.000 1.033 95 K CA 0.176 56.482 56.287 0.031 0.000 1.021 95 K CB 0.138 32.657 32.500 0.033 0.000 0.808 95 K HN 0.667 nan 8.250 nan 0.000 0.505 96 T N 3.408 117.981 114.554 0.032 0.000 2.907 96 T HA 0.132 4.482 4.350 0.001 0.000 0.298 96 T C -2.514 172.196 174.700 0.017 0.000 1.017 96 T CA -1.299 60.816 62.100 0.026 0.000 1.118 96 T CB 1.070 69.963 68.868 0.040 0.000 0.948 96 T HN -0.112 nan 8.240 nan 0.000 0.531 97 P HA 0.147 nan 4.420 nan 0.000 0.265 97 P C -0.584 176.717 177.300 0.002 0.000 1.193 97 P CA 0.343 63.442 63.100 -0.001 0.000 0.765 97 P CB 0.364 32.056 31.700 -0.014 0.000 0.823 98 M N 3.407 123.012 119.600 0.009 0.000 2.327 98 M HA 0.451 4.932 4.480 0.001 0.000 0.298 98 M C -0.672 175.641 176.300 0.021 0.000 1.065 98 M CA -0.422 54.889 55.300 0.018 0.000 0.916 98 M CB 1.944 34.566 32.600 0.038 0.000 1.630 98 M HN 0.155 nan 8.290 nan 0.000 0.442 99 I N 1.941 122.523 120.570 0.020 0.000 2.509 99 I HA 0.652 4.823 4.170 0.001 0.000 0.293 99 I C -0.163 175.986 176.117 0.053 0.000 1.020 99 I CA -0.888 60.426 61.300 0.023 0.000 1.088 99 I CB 2.134 40.137 38.000 0.005 0.000 1.267 99 I HN 0.715 nan 8.210 nan 0.000 0.430 100 A N 4.695 127.546 122.820 0.051 0.000 2.260 100 A HA 0.797 5.117 4.320 0.001 0.000 0.314 100 A C -0.047 177.545 177.584 0.012 0.000 1.257 100 A CA -0.504 51.580 52.037 0.077 0.000 0.871 100 A CB 0.830 19.848 19.000 0.028 0.000 1.166 100 A HN 0.812 nan 8.150 nan 0.000 0.522 101 A N 3.204 126.072 122.820 0.081 0.000 2.582 101 A HA 0.537 4.857 4.320 0.001 0.000 0.336 101 A C -0.244 177.351 177.584 0.019 0.000 1.445 101 A CA -0.357 51.707 52.037 0.044 0.000 0.997 101 A CB -0.181 18.865 19.000 0.078 0.000 1.148 101 A HN 0.889 nan 8.150 nan 0.000 0.514 102 V N 4.771 124.577 119.914 -0.181 0.000 2.370 102 V HA 0.025 4.146 4.120 0.001 0.000 0.257 102 V C 1.156 177.181 176.094 -0.114 0.000 1.064 102 V CA -0.102 61.990 62.300 -0.347 0.000 0.975 102 V CB -0.195 31.352 31.823 -0.461 0.000 1.067 102 V HN 0.973 nan 8.190 nan 0.000 0.485 103 N N 3.853 122.573 118.700 0.032 0.000 2.467 103 N HA 0.119 4.859 4.740 0.001 0.000 0.184 103 N C 0.626 176.117 175.510 -0.031 0.000 1.106 103 N CA 0.896 53.956 53.050 0.017 0.000 0.892 103 N CB 1.346 39.873 38.487 0.066 0.000 0.969 103 N HN 0.646 nan 8.380 nan 0.000 0.454 104 G N 0.223 108.983 108.800 -0.067 0.000 2.619 104 G HA2 0.264 4.224 3.960 0.001 0.000 0.146 104 G HA3 0.264 4.224 3.960 0.001 0.000 0.146 104 G C -1.490 173.285 174.900 -0.208 0.000 1.192 104 G CA -0.817 44.212 45.100 -0.118 0.000 1.063 104 G HN 0.087 nan 8.290 nan 0.000 0.538 105 L N 1.590 122.726 121.223 -0.144 0.000 2.559 105 L HA 0.405 4.745 4.340 0.001 0.000 0.274 105 L C 0.457 177.255 176.870 -0.119 0.000 1.205 105 L CA 0.235 54.970 54.840 -0.175 0.000 0.907 105 L CB 0.924 42.929 42.059 -0.089 0.000 1.153 105 L HN 0.673 nan 8.230 nan 0.000 0.490 106 A N 7.074 129.732 122.820 -0.269 0.000 2.763 106 A HA 0.604 4.924 4.320 0.001 0.000 0.325 106 A C -0.716 176.794 177.584 -0.123 0.000 1.209 106 A CA -0.484 51.498 52.037 -0.093 0.000 0.764 106 A CB 0.357 19.195 19.000 -0.270 0.000 1.120 106 A HN 0.604 nan 8.150 nan 0.000 0.463 107 L N 1.545 122.771 121.223 0.004 0.000 2.334 107 L HA 0.720 5.060 4.340 0.001 0.000 0.273 107 L C 1.432 178.384 176.870 0.137 0.000 1.013 107 L CA -0.111 54.738 54.840 0.014 0.000 0.816 107 L CB 1.631 43.701 42.059 0.018 0.000 1.278 107 L HN 0.941 nan 8.230 nan 0.000 0.431 108 G N 1.955 110.857 108.800 0.170 0.000 2.685 108 G HA2 -0.383 3.577 3.960 0.001 0.000 0.329 108 G HA3 -0.383 3.577 3.960 0.001 0.000 0.329 108 G C 0.989 176.097 174.900 0.348 0.000 1.271 108 G CA 0.643 45.951 45.100 0.347 0.000 1.003 108 G HN 0.990 nan 8.290 nan 0.000 0.549 109 G N 0.326 109.293 108.800 0.279 0.000 2.503 109 G HA2 0.072 4.032 3.960 0.001 0.000 0.221 109 G HA3 0.072 4.032 3.960 0.001 0.000 0.221 109 G C 1.929 177.086 174.900 0.429 0.000 1.131 109 G CA 2.197 47.479 45.100 0.304 0.000 0.756 109 G HN 1.802 nan 8.290 nan 0.000 0.572 110 G N -0.073 108.945 108.800 0.363 0.000 2.422 110 G HA2 -0.182 3.778 3.960 0.001 0.000 0.218 110 G HA3 -0.182 3.778 3.960 0.001 0.000 0.218 110 G C 1.600 176.831 174.900 0.551 0.000 1.146 110 G CA 0.888 46.247 45.100 0.432 0.000 0.769 110 G HN 0.308 nan 8.290 nan 0.000 0.547 111 F N 1.698 121.762 119.950 0.191 0.000 2.163 111 F HA 0.100 4.628 4.527 0.001 0.000 0.297 111 F C 2.477 178.398 175.800 0.201 0.000 1.094 111 F CA 1.180 59.231 58.000 0.085 0.000 1.290 111 F CB -0.631 38.137 39.000 -0.386 0.000 1.017 111 F HN 0.293 nan 8.300 nan 0.000 0.483 112 E N -0.052 120.377 120.200 0.381 0.000 2.160 112 E HA -0.237 4.113 4.350 0.001 0.000 0.195 112 E C 2.095 178.952 176.600 0.428 0.000 0.991 112 E CA 1.229 57.774 56.400 0.242 0.000 0.810 112 E CB -0.350 29.344 29.700 -0.011 0.000 0.742 112 E HN 0.303 nan 8.360 nan 0.000 0.466 113 L N 0.555 122.152 121.223 0.622 0.000 2.109 113 L HA -0.039 4.302 4.340 0.001 0.000 0.207 113 L C 2.133 179.285 176.870 0.471 0.000 1.086 113 L CA 1.751 56.965 54.840 0.623 0.000 0.760 113 L CB -0.422 41.958 42.059 0.535 0.000 0.910 113 L HN 0.017 nan 8.230 nan 0.000 0.437 114 A N -0.654 122.453 122.820 0.478 0.000 1.930 114 A HA -0.105 4.216 4.320 0.001 0.000 0.217 114 A C 2.215 179.913 177.584 0.190 0.000 1.175 114 A CA 1.654 53.854 52.037 0.272 0.000 0.627 114 A CB -0.809 18.282 19.000 0.151 0.000 0.815 114 A HN 0.475 nan 8.150 nan 0.000 0.443 115 L N -0.211 121.127 121.223 0.192 0.000 2.201 115 L HA -0.110 4.230 4.340 0.001 0.000 0.212 115 L C 2.461 179.384 176.870 0.088 0.000 1.105 115 L CA 1.124 56.007 54.840 0.071 0.000 0.775 115 L CB -0.223 41.812 42.059 -0.040 0.000 0.913 115 L HN 0.288 nan 8.230 nan 0.000 0.440 116 S N -1.372 114.429 115.700 0.169 0.000 2.481 116 S HA -0.037 4.434 4.470 0.001 0.000 0.231 116 S C 0.995 175.664 174.600 0.115 0.000 0.996 116 S CA 0.071 58.370 58.200 0.163 0.000 0.942 116 S CB -0.288 63.066 63.200 0.257 0.000 0.768 116 S HN 0.368 nan 8.310 nan 0.000 0.520 117 C N 2.341 121.707 119.300 0.111 0.000 2.480 117 C HA 0.224 4.685 4.460 0.001 0.000 0.358 117 C C 1.737 176.751 174.990 0.041 0.000 1.309 117 C CA -0.852 58.213 59.018 0.078 0.000 2.465 117 C CB 0.325 28.117 27.740 0.088 0.000 2.379 117 C HN 0.483 nan 8.230 nan 0.000 0.642 118 D N 0.035 120.451 120.400 0.026 0.000 2.213 118 D HA 0.101 4.741 4.640 0.001 0.000 0.205 118 D C 0.173 176.470 176.300 -0.005 0.000 0.961 118 D CA 1.266 55.270 54.000 0.007 0.000 0.853 118 D CB 0.196 40.998 40.800 0.003 0.000 0.967 118 D HN 0.420 nan 8.370 nan 0.000 0.496 119 L N 0.261 121.481 121.223 -0.004 0.000 2.393 119 L HA 0.521 4.861 4.340 0.001 0.000 0.260 119 L C -0.754 176.106 176.870 -0.016 0.000 1.002 119 L CA -0.776 54.054 54.840 -0.016 0.000 0.818 119 L CB 2.975 45.025 42.059 -0.017 0.000 1.369 119 L HN -0.287 nan 8.230 nan 0.000 0.412 120 I N 1.846 122.396 120.570 -0.034 0.000 2.478 120 I HA 0.399 4.569 4.170 0.001 0.000 0.287 120 I C -0.966 175.127 176.117 -0.040 0.000 1.042 120 I CA -0.741 60.532 61.300 -0.043 0.000 1.067 120 I CB 2.398 40.352 38.000 -0.076 0.000 1.233 120 I HN 0.142 nan 8.210 nan 0.000 0.431 121 V N 5.446 125.343 119.914 -0.029 0.000 2.384 121 V HA 0.723 4.843 4.120 0.001 0.000 0.287 121 V C 0.232 176.317 176.094 -0.016 0.000 1.020 121 V CA -0.374 61.915 62.300 -0.019 0.000 0.850 121 V CB 1.427 33.243 31.823 -0.013 0.000 0.987 121 V HN 0.820 nan 8.190 nan 0.000 0.436 122 A N 3.577 126.399 122.820 0.003 0.000 2.355 122 A HA 0.814 5.134 4.320 0.001 0.000 0.324 122 A C 0.088 177.667 177.584 -0.008 0.000 1.117 122 A CA -0.483 51.563 52.037 0.016 0.000 0.785 122 A CB 1.717 20.800 19.000 0.138 0.000 1.254 122 A HN 0.825 nan 8.150 nan 0.000 0.453 123 S N 0.923 116.601 115.700 -0.037 0.000 2.580 123 S HA 0.207 4.677 4.470 0.001 0.000 0.274 123 S C 1.217 175.794 174.600 -0.039 0.000 1.329 123 S CA 0.177 58.355 58.200 -0.037 0.000 1.036 123 S CB 0.551 63.722 63.200 -0.049 0.000 0.919 123 S HN 0.749 nan 8.310 nan 0.000 0.515 124 S N 3.494 119.178 115.700 -0.027 0.000 2.420 124 S HA -0.117 4.353 4.470 0.001 0.000 0.237 124 S C 1.773 176.349 174.600 -0.040 0.000 1.023 124 S CA 1.346 59.532 58.200 -0.024 0.000 0.991 124 S CB -0.502 62.687 63.200 -0.017 0.000 0.792 124 S HN 0.903 nan 8.310 nan 0.000 0.488 125 A N 0.551 123.338 122.820 -0.056 0.000 2.275 125 A HA 0.639 4.960 4.320 0.001 0.000 0.212 125 A C 0.935 178.442 177.584 -0.129 0.000 1.201 125 A CA 0.187 52.180 52.037 -0.073 0.000 0.843 125 A CB -0.270 18.696 19.000 -0.057 0.000 0.873 125 A HN 0.438 nan 8.150 nan 0.000 0.492 126 A N 0.321 123.036 122.820 -0.175 0.000 2.440 126 A HA 0.502 4.823 4.320 0.001 0.000 0.251 126 A C 0.004 177.307 177.584 -0.467 0.000 1.089 126 A CA -0.010 51.815 52.037 -0.354 0.000 0.779 126 A CB 0.113 18.855 19.000 -0.430 0.000 1.022 126 A HN 0.503 nan 8.150 nan 0.000 0.492 127 E N 0.411 120.242 120.200 -0.614 0.000 2.238 127 E HA 0.583 4.933 4.350 0.001 0.000 0.267 127 E C -1.601 174.472 176.600 -0.879 0.000 0.887 127 E CA -0.227 55.849 56.400 -0.540 0.000 0.769 127 E CB 1.747 31.283 29.700 -0.274 0.000 1.187 127 E HN 0.570 nan 8.360 nan 0.000 0.416 128 F N 0.497 120.133 119.950 -0.523 0.000 2.538 128 F HA 0.824 5.351 4.527 0.000 0.000 0.325 128 F C 0.733 176.090 175.800 -0.738 0.000 1.066 128 F CA -0.444 56.992 58.000 -0.940 0.000 0.946 128 F CB 2.464 40.524 39.000 -1.567 0.000 1.199 128 F HN 0.535 nan 8.300 nan 0.000 0.473 129 G N 0.402 108.873 108.800 -0.548 0.000 2.355 129 G HA2 0.466 4.426 3.960 0.001 0.000 0.296 129 G HA3 0.466 4.426 3.960 0.001 0.000 0.296 129 G C -2.377 172.440 174.900 -0.137 0.000 1.507 129 G CA -0.838 44.166 45.100 -0.160 0.000 0.823 129 G HN 0.268 nan 8.290 nan 0.000 0.569 130 F N 1.684 121.822 119.950 0.313 0.000 2.453 130 F HA 0.407 4.934 4.527 0.001 0.000 0.358 130 F C -1.432 174.477 175.800 0.182 0.000 1.129 130 F CA -2.300 55.843 58.000 0.240 0.000 1.200 130 F CB 2.490 41.610 39.000 0.200 0.000 1.431 130 F HN 0.226 nan 8.300 nan 0.000 0.503 131 P HA -0.025 nan 4.420 nan 0.000 0.245 131 P C 0.785 178.194 177.300 0.183 0.000 1.212 131 P CA 0.629 63.853 63.100 0.206 0.000 0.774 131 P CB 0.439 32.227 31.700 0.146 0.000 0.999 132 E N 0.397 120.722 120.200 0.209 0.000 2.114 132 E HA -0.169 4.182 4.350 0.001 0.000 0.199 132 E C 2.026 178.696 176.600 0.117 0.000 1.008 132 E CA 1.120 57.608 56.400 0.146 0.000 0.810 132 E CB -1.428 28.346 29.700 0.124 0.000 0.739 132 E HN 0.037 nan 8.360 nan 0.000 0.456 133 V N 1.606 121.600 119.914 0.134 0.000 2.380 133 V HA -0.276 3.844 4.120 0.001 0.000 0.251 133 V C 1.174 177.319 176.094 0.086 0.000 1.063 133 V CA 1.982 64.350 62.300 0.113 0.000 1.055 133 V CB -0.342 31.574 31.823 0.155 0.000 0.657 133 V HN 0.329 nan 8.190 nan 0.000 0.455 134 N N -0.172 118.585 118.700 0.095 0.000 2.521 134 N HA 0.066 4.806 4.740 0.001 0.000 0.188 134 N C 1.220 176.766 175.510 0.060 0.000 1.146 134 N CA 0.802 53.895 53.050 0.071 0.000 0.893 134 N CB 0.113 38.647 38.487 0.077 0.000 0.975 134 N HN 0.487 nan 8.380 nan 0.000 0.451 135 L N -1.091 120.171 121.223 0.065 0.000 2.693 135 L HA 0.265 4.605 4.340 0.001 0.000 0.235 135 L C 1.136 178.034 176.870 0.046 0.000 1.127 135 L CA 0.019 54.893 54.840 0.057 0.000 0.914 135 L CB 0.257 42.357 42.059 0.068 0.000 1.193 135 L HN 0.106 nan 8.230 nan 0.000 0.502 136 G N 0.735 109.561 108.800 0.043 0.000 2.157 136 G HA2 -0.244 3.717 3.960 0.001 0.000 0.239 136 G HA3 -0.244 3.717 3.960 0.001 0.000 0.239 136 G C 0.204 175.124 174.900 0.034 0.000 0.982 136 G CA 0.262 45.381 45.100 0.031 0.000 0.650 136 G HN 0.243 nan 8.290 nan 0.000 0.527 137 V N -2.991 116.950 119.914 0.045 0.000 4.665 137 V HA 0.989 5.110 4.120 0.001 0.000 0.293 137 V C 0.251 176.368 176.094 0.038 0.000 1.444 137 V CA -0.086 62.238 62.300 0.040 0.000 0.868 137 V CB 1.679 33.531 31.823 0.048 0.000 1.311 137 V HN 1.276 nan 8.190 nan 0.000 0.455 138 M N -1.940 117.669 119.600 0.016 0.000 2.880 138 M HA 0.741 5.221 4.480 0.001 0.000 0.269 138 M C -3.264 172.989 176.300 -0.078 0.000 1.248 138 M CA -1.607 53.681 55.300 -0.021 0.000 0.821 138 M CB 1.452 34.025 32.600 -0.046 0.000 1.650 138 M HN 0.344 nan 8.290 nan 0.000 0.479 139 P HA 0.263 nan 4.420 nan 0.000 0.268 139 P C 0.188 177.283 177.300 -0.342 0.000 1.204 139 P CA 0.225 63.163 63.100 -0.270 0.000 0.768 139 P CB 0.663 32.015 31.700 -0.580 0.000 0.842 140 G N 1.579 110.131 108.800 -0.414 0.000 3.228 140 G HA2 0.306 4.266 3.960 0.001 0.000 0.245 140 G HA3 0.306 4.266 3.960 0.001 0.000 0.245 140 G C 0.545 174.618 174.900 -1.379 0.000 1.051 140 G CA 0.143 44.763 45.100 -0.799 0.000 0.809 140 G HN 0.574 nan 8.290 nan 0.000 0.531 141 A N -0.003 122.269 122.820 -0.913 0.000 2.911 141 A HA 0.590 4.910 4.320 0.001 0.000 0.304 141 A C 1.495 178.735 177.584 -0.573 0.000 1.144 141 A CA 0.646 52.120 52.037 -0.938 0.000 0.988 141 A CB -0.554 17.489 19.000 -1.595 0.000 1.141 141 A HN 1.370 nan 8.150 nan 0.000 0.552 142 G N -1.147 107.379 108.800 -0.457 0.000 2.195 142 G HA2 -0.214 3.747 3.960 0.001 0.000 0.246 142 G HA3 -0.214 3.747 3.960 0.001 0.000 0.246 142 G C 1.413 176.121 174.900 -0.321 0.000 0.984 142 G CA 0.672 45.592 45.100 -0.302 0.000 0.633 142 G HN 1.419 nan 8.290 nan 0.000 0.525 143 G N 0.740 109.284 108.800 -0.427 0.000 2.529 143 G HA2 -0.114 3.846 3.960 0.001 0.000 0.219 143 G HA3 -0.114 3.846 3.960 0.001 0.000 0.219 143 G C 2.036 176.527 174.900 -0.683 0.000 1.177 143 G CA 3.034 47.746 45.100 -0.647 0.000 0.773 143 G HN 1.628 nan 8.290 nan 0.000 0.573 144 T N -1.848 112.357 114.554 -0.581 0.000 2.867 144 T HA -0.069 4.281 4.350 0.001 0.000 0.268 144 T C 2.222 176.756 174.700 -0.277 0.000 1.057 144 T CA 1.698 63.553 62.100 -0.408 0.000 1.136 144 T CB -0.131 68.546 68.868 -0.319 0.000 0.874 144 T HN 0.251 nan 8.240 nan 0.000 0.466 145 Q N 1.283 120.931 119.800 -0.254 0.000 2.008 145 Q HA 0.150 4.491 4.340 0.001 0.000 0.196 145 Q C 2.708 178.616 176.000 -0.154 0.000 0.973 145 Q CA 1.172 56.867 55.803 -0.180 0.000 0.826 145 Q CB -0.412 28.230 28.738 -0.160 0.000 0.894 145 Q HN 0.582 nan 8.270 nan 0.000 0.439 146 R N 0.356 120.759 120.500 -0.163 0.000 2.096 146 R HA -0.091 4.250 4.340 0.001 0.000 0.235 146 R C 2.358 178.574 176.300 -0.140 0.000 1.127 146 R CA 0.768 56.788 56.100 -0.133 0.000 0.968 146 R CB -0.419 29.808 30.300 -0.122 0.000 0.861 146 R HN 0.108 nan 8.270 nan 0.000 0.440 147 L N 0.757 121.876 121.223 -0.174 0.000 2.017 147 L HA -0.142 4.198 4.340 0.001 0.000 0.208 147 L C 1.997 178.814 176.870 -0.088 0.000 1.073 147 L CA 1.971 56.733 54.840 -0.130 0.000 0.745 147 L CB -0.740 41.267 42.059 -0.087 0.000 0.894 147 L HN 0.047 nan 8.230 nan 0.000 0.432 148 T N -0.357 114.135 114.554 -0.104 0.000 2.720 148 T HA -0.212 4.139 4.350 0.001 0.000 0.268 148 T C 1.854 176.513 174.700 -0.069 0.000 1.037 148 T CA 1.731 63.781 62.100 -0.084 0.000 1.144 148 T CB -0.184 68.619 68.868 -0.107 0.000 0.864 148 T HN 0.345 nan 8.240 nan 0.000 0.444 149 K N 0.460 120.815 120.400 -0.075 0.000 2.211 149 K HA 0.091 4.411 4.320 0.001 0.000 0.203 149 K C 2.081 178.650 176.600 -0.052 0.000 1.050 149 K CA 0.761 57.012 56.287 -0.060 0.000 0.945 149 K CB -0.151 32.312 32.500 -0.061 0.000 0.732 149 K HN 0.330 nan 8.250 nan 0.000 0.451 150 L N 0.350 121.538 121.223 -0.058 0.000 2.202 150 L HA 0.033 4.373 4.340 0.001 0.000 0.205 150 L C 2.070 178.918 176.870 -0.037 0.000 1.083 150 L CA 0.775 55.584 54.840 -0.052 0.000 0.790 150 L CB 0.022 42.040 42.059 -0.068 0.000 0.942 150 L HN 0.202 nan 8.230 nan 0.000 0.452 151 I N -3.769 116.785 120.570 -0.026 0.000 4.240 151 I HA 0.522 4.693 4.170 0.001 0.000 0.331 151 I C 0.543 176.664 176.117 0.007 0.000 1.381 151 I CA -0.161 61.139 61.300 0.000 0.000 1.136 151 I CB 0.464 38.481 38.000 0.028 0.000 1.137 151 I HN 0.104 nan 8.210 nan 0.000 0.411 152 G N 2.889 111.680 108.800 -0.014 0.000 2.712 152 G HA2 -0.150 3.810 3.960 0.001 0.000 0.686 152 G HA3 -0.150 3.810 3.960 0.001 0.000 0.686 152 G C -2.194 172.686 174.900 -0.034 0.000 1.321 152 G CA -0.216 44.870 45.100 -0.022 0.000 0.813 152 G HN 0.105 nan 8.290 nan 0.000 0.599 153 P HA -0.080 nan 4.420 nan 0.000 0.219 153 P C 1.598 178.831 177.300 -0.112 0.000 1.150 153 P CA 1.201 64.244 63.100 -0.095 0.000 0.814 153 P CB 0.119 31.761 31.700 -0.096 0.000 0.787 154 K N 0.648 121.003 120.400 -0.075 0.000 1.985 154 K HA -0.083 4.238 4.320 0.001 0.000 0.210 154 K C 2.394 178.957 176.600 -0.060 0.000 1.047 154 K CA 1.349 57.590 56.287 -0.076 0.000 0.932 154 K CB -0.704 31.772 32.500 -0.041 0.000 0.716 154 K HN 0.179 nan 8.250 nan 0.000 0.439 155 R N 0.382 120.887 120.500 0.007 0.000 2.092 155 R HA -0.026 4.315 4.340 0.001 0.000 0.231 155 R C 2.391 178.803 176.300 0.187 0.000 1.119 155 R CA 1.071 57.230 56.100 0.099 0.000 0.970 155 R CB -0.343 30.065 30.300 0.181 0.000 0.864 155 R HN 0.204 nan 8.270 nan 0.000 0.440 156 A N 1.331 124.209 122.820 0.096 0.000 1.877 156 A HA -0.145 4.175 4.320 0.001 0.000 0.216 156 A C 2.159 179.736 177.584 -0.012 0.000 1.186 156 A CA 1.164 53.253 52.037 0.087 0.000 0.620 156 A CB -0.575 18.408 19.000 -0.028 0.000 0.822 156 A HN 0.188 nan 8.150 nan 0.000 0.443 157 L N -0.920 120.174 121.223 -0.214 0.000 2.083 157 L HA -0.207 4.133 4.340 0.001 0.000 0.209 157 L C 2.692 179.359 176.870 -0.338 0.000 1.083 157 L CA 1.716 56.246 54.840 -0.517 0.000 0.752 157 L CB -0.461 41.067 42.059 -0.885 0.000 0.899 157 L HN 0.583 nan 8.230 nan 0.000 0.433 158 E N -0.292 119.796 120.200 -0.186 0.000 2.038 158 E HA -0.267 4.083 4.350 0.001 0.000 0.195 158 E C 2.089 178.629 176.600 -0.100 0.000 1.000 158 E CA 1.971 58.282 56.400 -0.149 0.000 0.803 158 E CB -0.184 29.345 29.700 -0.284 0.000 0.750 158 E HN 0.463 nan 8.360 nan 0.000 0.448 159 W N 0.459 121.796 121.300 0.062 0.000 2.388 159 W HA -0.053 4.607 4.660 0.001 0.000 0.294 159 W C 2.201 178.829 176.519 0.182 0.000 1.212 159 W CA 0.331 57.758 57.345 0.137 0.000 1.271 159 W CB -0.193 29.374 29.460 0.178 0.000 1.126 159 W HN 0.121 nan 8.180 nan 0.000 0.535 160 L N -1.754 119.655 121.223 0.311 0.000 2.179 160 L HA -0.116 4.224 4.340 0.001 0.000 0.208 160 L C 2.171 179.216 176.870 0.292 0.000 1.096 160 L CA 0.694 55.668 54.840 0.224 0.000 0.779 160 L CB -0.673 41.389 42.059 0.006 0.000 0.922 160 L HN 0.072 nan 8.230 nan 0.000 0.443 161 W N 0.280 121.627 121.300 0.077 0.000 2.476 161 W HA -0.042 4.618 4.660 0.000 0.000 0.281 161 W C 2.800 179.346 176.519 0.044 0.000 1.230 161 W CA 1.530 58.898 57.345 0.039 0.000 1.287 161 W CB -0.994 28.470 29.460 0.008 0.000 1.108 161 W HN 0.303 nan 8.180 nan 0.000 0.567 162 T N -3.992 110.730 114.554 0.280 0.000 3.010 162 T HA 0.266 4.617 4.350 0.001 0.000 0.252 162 T C 1.806 176.615 174.700 0.181 0.000 1.047 162 T CA 1.227 63.428 62.100 0.167 0.000 1.140 162 T CB -0.190 68.725 68.868 0.078 0.000 0.885 162 T HN 0.217 nan 8.240 nan 0.000 0.464 163 G N 1.738 110.693 108.800 0.257 0.000 2.143 163 G HA2 -0.005 3.955 3.960 0.001 0.000 0.249 163 G HA3 -0.005 3.955 3.960 0.001 0.000 0.249 163 G C 0.316 175.376 174.900 0.267 0.000 0.981 163 G CA 0.105 45.370 45.100 0.274 0.000 0.665 163 G HN 1.174 nan 8.290 nan 0.000 0.528 164 A N -0.174 122.822 122.820 0.292 0.000 2.406 164 A HA 0.656 4.976 4.320 0.001 0.000 0.243 164 A C 0.891 178.736 177.584 0.435 0.000 1.082 164 A CA 0.226 52.441 52.037 0.297 0.000 0.786 164 A CB 0.296 19.404 19.000 0.181 0.000 1.029 164 A HN 0.550 nan 8.150 nan 0.000 0.495 165 R N 0.467 121.153 120.500 0.311 0.000 2.349 165 R HA 0.426 4.766 4.340 0.001 0.000 0.299 165 R C -0.323 176.118 176.300 0.235 0.000 1.027 165 R CA -0.226 55.984 56.100 0.184 0.000 0.958 165 R CB 1.200 31.537 30.300 0.062 0.000 1.047 165 R HN 0.827 nan 8.270 nan 0.000 0.468 166 M N 2.100 121.660 119.600 -0.066 0.000 2.268 166 M HA 0.219 4.700 4.480 0.001 0.000 0.344 166 M C -0.168 176.088 176.300 -0.073 0.000 1.106 166 M CA -0.420 54.744 55.300 -0.226 0.000 1.010 166 M CB 1.730 33.841 32.600 -0.814 0.000 1.649 166 M HN 0.749 nan 8.290 nan 0.000 0.443 167 S N 3.681 119.380 115.700 -0.002 0.000 2.614 167 S HA 0.459 4.929 4.470 0.001 0.000 0.265 167 S C 0.967 175.599 174.600 0.055 0.000 1.303 167 S CA -0.160 58.048 58.200 0.014 0.000 1.000 167 S CB 1.295 64.511 63.200 0.027 0.000 0.935 167 S HN 0.843 nan 8.310 nan 0.000 0.551 168 A N 1.518 124.382 122.820 0.073 0.000 1.902 168 A HA -0.078 4.243 4.320 0.001 0.000 0.217 168 A C 2.166 179.770 177.584 0.033 0.000 1.181 168 A CA 1.728 53.846 52.037 0.135 0.000 0.623 168 A CB -0.936 18.117 19.000 0.089 0.000 0.818 168 A HN 0.966 nan 8.150 nan 0.000 0.443 169 K N -0.147 120.263 120.400 0.016 0.000 2.032 169 K HA -0.247 4.073 4.320 0.001 0.000 0.209 169 K C 2.081 178.678 176.600 -0.005 0.000 1.048 169 K CA 1.934 58.223 56.287 0.004 0.000 0.927 169 K CB -0.190 32.316 32.500 0.011 0.000 0.712 169 K HN 0.616 nan 8.250 nan 0.000 0.441 170 E N -0.195 120.006 120.200 0.001 0.000 2.106 170 E HA -0.162 4.189 4.350 0.001 0.000 0.192 170 E C 1.729 178.291 176.600 -0.064 0.000 0.984 170 E CA 1.057 57.458 56.400 0.000 0.000 0.806 170 E CB -0.152 29.576 29.700 0.047 0.000 0.750 170 E HN 0.416 nan 8.360 nan 0.000 0.458 171 A N 1.277 124.021 122.820 -0.127 0.000 1.933 171 A HA -0.227 4.093 4.320 0.001 0.000 0.218 171 A C 2.191 179.670 177.584 -0.174 0.000 1.175 171 A CA 1.628 53.521 52.037 -0.240 0.000 0.628 171 A CB -0.577 18.152 19.000 -0.451 0.000 0.814 171 A HN 0.387 nan 8.150 nan 0.000 0.444 172 E N -0.104 120.028 120.200 -0.112 0.000 2.107 172 E HA -0.197 4.154 4.350 0.001 0.000 0.191 172 E C 2.104 178.671 176.600 -0.056 0.000 0.982 172 E CA 1.223 57.574 56.400 -0.080 0.000 0.809 172 E CB -0.175 29.495 29.700 -0.050 0.000 0.756 172 E HN 0.787 nan 8.360 nan 0.000 0.459 173 Q N 0.048 119.824 119.800 -0.039 0.000 2.124 173 Q HA -0.090 4.251 4.340 0.001 0.000 0.202 173 Q C 2.322 178.309 176.000 -0.021 0.000 0.977 173 Q CA 1.055 56.847 55.803 -0.019 0.000 0.850 173 Q CB -0.025 28.714 28.738 0.002 0.000 0.901 173 Q HN 0.302 nan 8.270 nan 0.000 0.429 174 L N -0.867 120.334 121.223 -0.036 0.000 2.478 174 L HA 0.060 4.401 4.340 0.001 0.000 0.223 174 L C 1.158 177.999 176.870 -0.049 0.000 1.140 174 L CA 0.520 55.340 54.840 -0.034 0.000 0.842 174 L CB -0.123 41.908 42.059 -0.046 0.000 0.953 174 L HN 0.462 nan 8.230 nan 0.000 0.452 175 G N -0.168 108.594 108.800 -0.062 0.000 2.132 175 G HA2 -0.273 3.687 3.960 0.001 0.000 0.234 175 G HA3 -0.273 3.687 3.960 0.001 0.000 0.234 175 G C 0.713 175.562 174.900 -0.085 0.000 0.989 175 G CA 0.374 45.436 45.100 -0.063 0.000 0.676 175 G HN 0.348 nan 8.290 nan 0.000 0.522 176 I N -0.604 119.892 120.570 -0.123 0.000 2.429 176 I HA 0.102 4.272 4.170 0.001 0.000 0.247 176 I C 1.210 177.216 176.117 -0.186 0.000 1.099 176 I CA 0.689 61.893 61.300 -0.159 0.000 1.422 176 I CB 0.063 37.932 38.000 -0.219 0.000 1.112 176 I HN 0.067 nan 8.210 nan 0.000 0.430 177 V N 2.244 122.032 119.914 -0.209 0.000 2.472 177 V HA 0.171 4.291 4.120 0.001 0.000 0.290 177 V C 0.747 176.782 176.094 -0.099 0.000 1.037 177 V CA -0.431 61.763 62.300 -0.176 0.000 0.908 177 V CB 1.538 33.245 31.823 -0.193 0.000 0.985 177 V HN 0.247 nan 8.190 nan 0.000 0.454 178 N N 2.862 121.519 118.700 -0.072 0.000 2.251 178 N HA 0.043 4.783 4.740 0.001 0.000 0.181 178 N C 0.722 176.210 175.510 -0.038 0.000 1.019 178 N CA 0.594 53.614 53.050 -0.049 0.000 0.862 178 N CB 0.511 38.974 38.487 -0.040 0.000 0.992 178 N HN 0.611 nan 8.380 nan 0.000 0.429 179 R N 0.417 120.896 120.500 -0.034 0.000 2.626 179 R HA 0.387 4.728 4.340 0.001 0.000 0.274 179 R C -1.989 174.301 176.300 -0.016 0.000 1.031 179 R CA -0.389 55.697 56.100 -0.023 0.000 0.898 179 R CB 1.611 31.900 30.300 -0.018 0.000 1.222 179 R HN -0.281 nan 8.270 nan 0.000 0.455 180 V N 4.899 124.806 119.914 -0.012 0.000 2.417 180 V HA 0.587 4.707 4.120 0.001 0.000 0.291 180 V C -0.139 175.950 176.094 -0.007 0.000 1.024 180 V CA -0.521 61.775 62.300 -0.006 0.000 0.861 180 V CB 1.345 33.166 31.823 -0.003 0.000 0.985 180 V HN 0.634 nan 8.190 nan 0.000 0.436 181 V N 1.597 121.506 119.914 -0.008 0.000 3.102 181 V HA 0.754 4.875 4.120 0.001 0.000 0.312 181 V C 0.116 176.204 176.094 -0.009 0.000 1.135 181 V CA -0.798 61.497 62.300 -0.008 0.000 1.022 181 V CB 1.990 33.809 31.823 -0.007 0.000 1.056 181 V HN 0.747 nan 8.190 nan 0.000 0.436 182 S N 1.751 117.446 115.700 -0.008 0.000 2.558 182 S HA 0.233 4.703 4.470 0.001 0.000 0.288 182 S C -1.336 173.258 174.600 -0.010 0.000 1.318 182 S CA 0.129 58.323 58.200 -0.009 0.000 1.056 182 S CB 0.777 63.973 63.200 -0.007 0.000 0.853 182 S HN 0.804 nan 8.310 nan 0.000 0.505 183 P HA -0.159 nan 4.420 nan 0.000 0.216 183 P C 1.364 178.659 177.300 -0.008 0.000 1.153 183 P CA 1.178 64.270 63.100 -0.014 0.000 0.858 183 P CB 0.008 31.698 31.700 -0.017 0.000 0.789 184 E N -0.049 120.147 120.200 -0.006 0.000 2.427 184 E HA -0.078 4.272 4.350 0.001 0.000 0.196 184 E C 1.418 178.017 176.600 -0.002 0.000 1.028 184 E CA 0.868 57.266 56.400 -0.003 0.000 0.864 184 E CB -0.890 28.808 29.700 -0.003 0.000 0.813 184 E HN 0.314 nan 8.360 nan 0.000 0.514 185 L N 0.737 121.958 121.223 -0.003 0.000 2.640 185 L HA 0.130 4.471 4.340 0.001 0.000 0.230 185 L C 2.005 178.873 176.870 -0.002 0.000 1.123 185 L CA -0.287 54.552 54.840 -0.002 0.000 0.900 185 L CB -0.060 41.997 42.059 -0.003 0.000 1.146 185 L HN 0.049 nan 8.230 nan 0.000 0.484 186 L N 0.560 121.782 121.223 -0.002 0.000 1.963 186 L HA -0.256 4.084 4.340 0.001 0.000 0.220 186 L C 2.472 179.344 176.870 0.004 0.000 1.076 186 L CA 2.173 57.013 54.840 0.000 0.000 0.772 186 L CB -0.341 41.719 42.059 0.002 0.000 0.892 186 L HN 0.202 nan 8.230 nan 0.000 0.435 187 M N -0.652 118.952 119.600 0.007 0.000 2.159 187 M HA -0.209 4.271 4.480 0.001 0.000 0.263 187 M C 2.265 178.566 176.300 0.002 0.000 1.063 187 M CA 1.759 57.064 55.300 0.008 0.000 1.110 187 M CB -1.353 31.253 32.600 0.010 0.000 1.374 187 M HN 0.528 nan 8.290 nan 0.000 0.411 188 E N 0.209 120.409 120.200 0.001 0.000 2.077 188 E HA -0.200 4.151 4.350 0.001 0.000 0.193 188 E C 1.751 178.350 176.600 -0.003 0.000 0.989 188 E CA 1.144 57.544 56.400 -0.001 0.000 0.800 188 E CB 0.237 29.936 29.700 -0.001 0.000 0.746 188 E HN 0.399 nan 8.360 nan 0.000 0.452 189 E N 0.031 120.229 120.200 -0.003 0.000 2.047 189 E HA -0.121 4.229 4.350 0.001 0.000 0.191 189 E C 2.246 178.843 176.600 -0.006 0.000 0.987 189 E CA 1.512 57.909 56.400 -0.005 0.000 0.799 189 E CB -0.494 29.203 29.700 -0.005 0.000 0.752 189 E HN 0.293 nan 8.360 nan 0.000 0.449 190 T N 1.834 116.385 114.554 -0.004 0.000 2.708 190 T HA -0.125 4.225 4.350 0.001 0.000 0.266 190 T C 1.862 176.556 174.700 -0.009 0.000 1.037 190 T CA 1.213 63.311 62.100 -0.004 0.000 1.146 190 T CB -0.074 68.796 68.868 0.003 0.000 0.865 190 T HN 0.035 nan 8.240 nan 0.000 0.435 191 M N 0.788 120.383 119.600 -0.009 0.000 2.213 191 M HA 0.039 4.519 4.480 0.001 0.000 0.263 191 M C 2.263 178.555 176.300 -0.013 0.000 1.062 191 M CA 1.162 56.454 55.300 -0.014 0.000 1.105 191 M CB -1.041 31.552 32.600 -0.012 0.000 1.385 191 M HN 0.206 nan 8.290 nan 0.000 0.417 192 R N 0.280 120.775 120.500 -0.009 0.000 2.066 192 R HA -0.162 4.178 4.340 0.001 0.000 0.232 192 R C 2.220 178.515 176.300 -0.009 0.000 1.131 192 R CA 1.243 57.339 56.100 -0.008 0.000 0.955 192 R CB -0.387 29.910 30.300 -0.006 0.000 0.851 192 R HN 0.256 nan 8.270 nan 0.000 0.432 193 L N 0.965 122.182 121.223 -0.011 0.000 2.012 193 L HA -0.088 4.253 4.340 0.001 0.000 0.210 193 L C 2.301 179.162 176.870 -0.015 0.000 1.073 193 L CA 2.242 57.075 54.840 -0.012 0.000 0.748 193 L CB -0.817 41.235 42.059 -0.013 0.000 0.891 193 L HN 0.264 nan 8.230 nan 0.000 0.431 194 A N -0.408 122.401 122.820 -0.018 0.000 1.883 194 A HA -0.135 4.185 4.320 0.001 0.000 0.217 194 A C 2.369 179.939 177.584 -0.023 0.000 1.186 194 A CA 1.829 53.851 52.037 -0.026 0.000 0.624 194 A CB -1.711 17.268 19.000 -0.034 0.000 0.822 194 A HN 0.555 nan 8.150 nan 0.000 0.444 195 G N -0.755 108.034 108.800 -0.019 0.000 2.440 195 G HA2 -0.278 3.682 3.960 0.001 0.000 0.218 195 G HA3 -0.278 3.682 3.960 0.001 0.000 0.218 195 G C 1.729 176.625 174.900 -0.006 0.000 1.154 195 G CA 1.130 46.222 45.100 -0.013 0.000 0.767 195 G HN 0.601 nan 8.290 nan 0.000 0.552 196 R N -0.028 120.468 120.500 -0.006 0.000 2.073 196 R HA 0.044 4.385 4.340 0.001 0.000 0.234 196 R C 2.536 178.832 176.300 -0.006 0.000 1.134 196 R CA 1.170 57.269 56.100 -0.002 0.000 0.952 196 R CB -0.391 29.906 30.300 -0.005 0.000 0.850 196 R HN 0.392 nan 8.270 nan 0.000 0.433 197 L N 0.323 121.537 121.223 -0.015 0.000 2.083 197 L HA -0.096 4.245 4.340 0.001 0.000 0.209 197 L C 2.645 179.502 176.870 -0.021 0.000 1.083 197 L CA 1.140 55.966 54.840 -0.023 0.000 0.752 197 L CB -0.499 41.545 42.059 -0.026 0.000 0.899 197 L HN 0.344 nan 8.230 nan 0.000 0.433 198 A N -0.676 122.135 122.820 -0.015 0.000 2.070 198 A HA -0.149 4.171 4.320 0.001 0.000 0.220 198 A C 2.017 179.608 177.584 0.010 0.000 1.159 198 A CA 1.245 53.277 52.037 -0.009 0.000 0.656 198 A CB -0.211 18.782 19.000 -0.011 0.000 0.800 198 A HN 0.317 nan 8.150 nan 0.000 0.453 199 E N 0.147 120.359 120.200 0.020 0.000 2.474 199 E HA 0.035 4.385 4.350 0.001 0.000 0.194 199 E C 0.222 176.870 176.600 0.080 0.000 1.041 199 E CA 0.152 56.588 56.400 0.060 0.000 0.874 199 E CB 0.016 29.751 29.700 0.060 0.000 0.914 199 E HN 0.586 nan 8.360 nan 0.000 0.498 200 Q N 0.790 120.588 119.800 -0.005 0.000 2.306 200 Q HA 0.241 4.581 4.340 0.001 0.000 0.241 200 Q C -2.279 173.591 176.000 -0.216 0.000 0.948 200 Q CA -2.248 53.489 55.803 -0.110 0.000 0.886 200 Q CB -0.014 28.656 28.738 -0.112 0.000 1.227 200 Q HN -0.097 nan 8.270 nan 0.000 0.457 201 P HA -0.015 nan 4.420 nan 0.000 0.257 201 P C -1.913 175.241 177.300 -0.243 0.000 1.189 201 P CA -0.610 62.159 63.100 -0.552 0.000 0.780 201 P CB 0.132 31.324 31.700 -0.848 0.000 0.772 202 P HA -0.168 nan 4.420 nan 0.000 0.216 202 P C 1.330 178.587 177.300 -0.072 0.000 1.153 202 P CA 1.337 64.394 63.100 -0.071 0.000 0.858 202 P CB -0.088 31.596 31.700 -0.028 0.000 0.789 203 L N -1.406 119.769 121.223 -0.081 0.000 2.093 203 L HA -0.137 4.203 4.340 0.001 0.000 0.208 203 L C 2.470 179.288 176.870 -0.085 0.000 1.085 203 L CA 1.400 56.199 54.840 -0.069 0.000 0.755 203 L CB -1.067 40.951 42.059 -0.068 0.000 0.904 203 L HN -0.050 nan 8.230 nan 0.000 0.435 204 A N 0.243 122.984 122.820 -0.132 0.000 1.877 204 A HA -0.162 4.159 4.320 0.001 0.000 0.216 204 A C 2.229 179.760 177.584 -0.088 0.000 1.186 204 A CA 1.355 53.315 52.037 -0.127 0.000 0.620 204 A CB -0.701 18.181 19.000 -0.195 0.000 0.822 204 A HN 0.331 nan 8.150 nan 0.000 0.443 205 L N -1.038 120.129 121.223 -0.094 0.000 2.042 205 L HA -0.212 4.128 4.340 0.001 0.000 0.210 205 L C 2.831 179.680 176.870 -0.035 0.000 1.076 205 L CA 1.921 56.724 54.840 -0.062 0.000 0.749 205 L CB -0.649 41.373 42.059 -0.062 0.000 0.893 205 L HN 0.505 nan 8.230 nan 0.000 0.432 206 R N 0.446 120.928 120.500 -0.031 0.000 2.080 206 R HA -0.203 4.137 4.340 0.001 0.000 0.236 206 R C 2.256 178.560 176.300 0.007 0.000 1.137 206 R CA 1.633 57.728 56.100 -0.008 0.000 0.943 206 R CB -0.154 30.141 30.300 -0.008 0.000 0.846 206 R HN 0.184 nan 8.270 nan 0.000 0.431 207 L N 0.566 121.787 121.223 -0.003 0.000 2.217 207 L HA -0.021 4.320 4.340 0.001 0.000 0.211 207 L C 2.133 179.020 176.870 0.028 0.000 1.107 207 L CA 1.217 56.064 54.840 0.011 0.000 0.783 207 L CB -0.266 41.780 42.059 -0.021 0.000 0.919 207 L HN 0.253 nan 8.230 nan 0.000 0.442 208 I N -0.753 119.822 120.570 0.007 0.000 2.286 208 I HA -0.284 3.886 4.170 0.001 0.000 0.245 208 I C 2.535 178.660 176.117 0.014 0.000 1.104 208 I CA 0.988 62.294 61.300 0.010 0.000 1.397 208 I CB -0.181 37.813 38.000 -0.011 0.000 1.072 208 I HN 0.253 nan 8.210 nan 0.000 0.417 209 K N 1.299 121.704 120.400 0.008 0.000 2.026 209 K HA -0.224 4.096 4.320 0.001 0.000 0.208 209 K C 1.918 178.524 176.600 0.010 0.000 1.048 209 K CA 1.669 57.958 56.287 0.003 0.000 0.929 209 K CB -0.014 32.488 32.500 0.003 0.000 0.713 209 K HN 0.312 nan 8.250 nan 0.000 0.439 210 E N -0.023 120.206 120.200 0.048 0.000 2.085 210 E HA -0.208 4.142 4.350 0.001 0.000 0.194 210 E C 2.016 178.648 176.600 0.052 0.000 0.994 210 E CA 1.131 57.575 56.400 0.073 0.000 0.801 210 E CB -0.163 29.674 29.700 0.228 0.000 0.743 210 E HN 0.455 nan 8.360 nan 0.000 0.453 211 A N 0.999 123.905 122.820 0.144 0.000 1.902 211 A HA -0.140 4.180 4.320 0.001 0.000 0.217 211 A C 2.505 180.068 177.584 -0.035 0.000 1.181 211 A CA 1.153 53.257 52.037 0.111 0.000 0.623 211 A CB -0.607 18.458 19.000 0.108 0.000 0.818 211 A HN 0.119 nan 8.150 nan 0.000 0.443 212 V N 0.009 119.905 119.914 -0.030 0.000 2.427 212 V HA -0.301 3.820 4.120 0.001 0.000 0.248 212 V C 2.613 178.657 176.094 -0.083 0.000 1.051 212 V CA 2.202 64.472 62.300 -0.049 0.000 1.048 212 V CB -0.866 30.938 31.823 -0.032 0.000 0.666 212 V HN 0.655 nan 8.190 nan 0.000 0.456 213 Q N -0.438 119.302 119.800 -0.100 0.000 2.124 213 Q HA -0.180 4.161 4.340 0.001 0.000 0.202 213 Q C 2.338 178.217 176.000 -0.202 0.000 0.977 213 Q CA 1.094 56.824 55.803 -0.122 0.000 0.850 213 Q CB -0.182 28.490 28.738 -0.111 0.000 0.901 213 Q HN 0.471 nan 8.270 nan 0.000 0.429 214 K N 0.663 120.844 120.400 -0.365 0.000 2.097 214 K HA -0.034 4.287 4.320 0.001 0.000 0.205 214 K C 2.022 178.417 176.600 -0.342 0.000 1.050 214 K CA 1.149 57.036 56.287 -0.666 0.000 0.938 214 K CB -0.486 31.276 32.500 -1.229 0.000 0.718 214 K HN 0.175 nan 8.250 nan 0.000 0.442 215 A N 1.224 123.925 122.820 -0.198 0.000 1.978 215 A HA -0.120 4.201 4.320 0.001 0.000 0.220 215 A C 2.461 180.023 177.584 -0.036 0.000 1.170 215 A CA 1.497 53.487 52.037 -0.078 0.000 0.636 215 A CB -0.616 18.350 19.000 -0.055 0.000 0.810 215 A HN 0.066 nan 8.150 nan 0.000 0.448 216 V N 0.234 120.118 119.914 -0.051 0.000 2.427 216 V HA -0.182 3.938 4.120 0.001 0.000 0.248 216 V C 1.886 177.980 176.094 0.001 0.000 1.051 216 V CA 2.222 64.505 62.300 -0.028 0.000 1.048 216 V CB -0.519 31.280 31.823 -0.040 0.000 0.666 216 V HN 0.566 nan 8.190 nan 0.000 0.456 217 D N -2.406 118.014 120.400 0.034 0.000 2.566 217 D HA 0.051 4.692 4.640 0.001 0.000 0.253 217 D C 0.627 177.023 176.300 0.159 0.000 0.992 217 D CA 0.101 54.155 54.000 0.090 0.000 0.940 217 D CB -0.199 40.675 40.800 0.123 0.000 1.095 217 D HN 0.317 nan 8.370 nan 0.000 0.480 218 Y N 1.866 122.125 120.300 -0.068 0.000 2.683 218 Y HA 0.131 4.681 4.550 0.001 0.000 0.340 218 Y C -1.602 174.283 175.900 -0.025 0.000 1.245 218 Y CA -1.587 56.481 58.100 -0.053 0.000 1.485 218 Y CB -0.646 37.770 38.460 -0.073 0.000 1.328 218 Y HN -0.114 nan 8.280 nan 0.000 0.603 219 P HA 0.014 nan 4.420 nan 0.000 0.274 219 P C 0.665 178.040 177.300 0.124 0.000 1.231 219 P CA -0.437 62.714 63.100 0.084 0.000 0.790 219 P CB 0.748 32.480 31.700 0.054 0.000 0.951 220 L N 2.997 124.283 121.223 0.104 0.000 1.997 220 L HA -0.255 4.086 4.340 0.001 0.000 0.216 220 L C 2.072 179.022 176.870 0.133 0.000 1.074 220 L CA 2.090 56.992 54.840 0.103 0.000 0.763 220 L CB -1.535 40.575 42.059 0.086 0.000 0.890 220 L HN 0.403 nan 8.230 nan 0.000 0.434 221 Y N 0.366 120.690 120.300 0.039 0.000 2.128 221 Y HA -0.244 4.307 4.550 0.001 0.000 0.284 221 Y C 2.458 178.399 175.900 0.069 0.000 1.154 221 Y CA 2.163 60.286 58.100 0.038 0.000 1.149 221 Y CB -0.144 38.329 38.460 0.023 0.000 0.976 221 Y HN 0.335 nan 8.280 nan 0.000 0.505 222 E N -0.525 119.712 120.200 0.062 0.000 2.152 222 E HA -0.079 4.272 4.350 0.001 0.000 0.192 222 E C 2.459 179.175 176.600 0.193 0.000 0.983 222 E CA 0.965 57.396 56.400 0.052 0.000 0.818 222 E CB -0.879 28.870 29.700 0.082 0.000 0.758 222 E HN 0.601 nan 8.360 nan 0.000 0.467 223 G N 0.755 109.680 108.800 0.209 0.000 2.408 223 G HA2 -0.230 3.731 3.960 0.001 0.000 0.217 223 G HA3 -0.230 3.731 3.960 0.001 0.000 0.217 223 G C 1.671 176.601 174.900 0.049 0.000 1.150 223 G CA 0.607 45.785 45.100 0.129 0.000 0.776 223 G HN 0.165 nan 8.290 nan 0.000 0.542 224 M N 0.081 119.668 119.600 -0.023 0.000 2.229 224 M HA -0.037 4.443 4.480 0.001 0.000 0.264 224 M C 2.774 178.988 176.300 -0.144 0.000 1.063 224 M CA 0.870 56.118 55.300 -0.086 0.000 1.114 224 M CB -0.113 32.426 32.600 -0.101 0.000 1.387 224 M HN 0.161 nan 8.290 nan 0.000 0.420 225 Q N -0.477 119.212 119.800 -0.185 0.000 2.084 225 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 225 Q C 1.990 177.944 176.000 -0.077 0.000 0.978 225 Q CA 1.670 57.362 55.803 -0.186 0.000 0.844 225 Q CB -0.528 28.092 28.738 -0.197 0.000 0.898 225 Q HN 0.504 nan 8.270 nan 0.000 0.426 226 F N 1.942 121.828 119.950 -0.107 0.000 2.113 226 F HA -0.166 4.361 4.527 0.001 0.000 0.297 226 F C 2.417 178.138 175.800 -0.131 0.000 1.103 226 F CA 1.695 59.638 58.000 -0.096 0.000 1.248 226 F CB -0.121 38.807 39.000 -0.120 0.000 0.999 226 F HN 0.124 nan 8.300 nan 0.000 0.475 227 E N 0.840 121.030 120.200 -0.017 0.000 2.049 227 E HA -0.331 4.019 4.350 0.001 0.000 0.198 227 E C 2.404 178.883 176.600 -0.201 0.000 1.007 227 E CA 2.108 58.454 56.400 -0.091 0.000 0.809 227 E CB -0.319 29.354 29.700 -0.045 0.000 0.749 227 E HN 0.578 nan 8.360 nan 0.000 0.450 228 R N 0.050 120.387 120.500 -0.271 0.000 2.152 228 R HA -0.082 4.258 4.340 0.001 0.000 0.232 228 R C 2.049 177.937 176.300 -0.686 0.000 1.117 228 R CA 0.957 56.807 56.100 -0.417 0.000 0.981 228 R CB -0.187 29.835 30.300 -0.465 0.000 0.870 228 R HN -0.020 nan 8.270 nan 0.000 0.451 229 K N 1.012 121.072 120.400 -0.565 0.000 2.057 229 K HA -0.028 4.292 4.320 0.001 0.000 0.206 229 K C 1.588 177.998 176.600 -0.318 0.000 1.050 229 K CA 1.083 57.078 56.287 -0.487 0.000 0.935 229 K CB -0.328 31.953 32.500 -0.365 0.000 0.715 229 K HN 0.219 nan 8.250 nan 0.000 0.439 230 N N 0.665 119.144 118.700 -0.369 0.000 2.188 230 N HA -0.121 4.619 4.740 0.001 0.000 0.184 230 N C 1.575 177.073 175.510 -0.019 0.000 1.018 230 N CA 0.599 53.514 53.050 -0.225 0.000 0.858 230 N CB -0.362 37.964 38.487 -0.267 0.000 0.989 230 N HN 0.084 nan 8.380 nan 0.000 0.426 231 F N 0.971 120.837 119.950 -0.140 0.000 2.069 231 F HA -0.253 4.274 4.527 0.001 0.000 0.298 231 F C 1.810 177.772 175.800 0.271 0.000 1.113 231 F CA 1.433 59.462 58.000 0.047 0.000 1.214 231 F CB -0.484 38.508 39.000 -0.014 0.000 0.978 231 F HN 0.004 nan 8.300 nan 0.000 0.474 232 Y N 0.555 120.946 120.300 0.152 0.000 2.128 232 Y HA -0.244 4.306 4.550 0.001 0.000 0.284 232 Y C 2.575 178.506 175.900 0.051 0.000 1.154 232 Y CA 1.180 59.303 58.100 0.039 0.000 1.149 232 Y CB -1.544 36.928 38.460 0.021 0.000 0.976 232 Y HN 0.107 nan 8.280 nan 0.000 0.505 233 L N -0.654 120.679 121.223 0.184 0.000 2.081 233 L HA -0.269 4.072 4.340 0.001 0.000 0.212 233 L C 2.366 179.267 176.870 0.052 0.000 1.080 233 L CA 1.140 56.031 54.840 0.086 0.000 0.754 233 L CB -0.756 41.312 42.059 0.016 0.000 0.893 233 L HN 0.229 nan 8.230 nan 0.000 0.433 234 L N -1.545 119.690 121.223 0.019 0.000 2.191 234 L HA -0.206 4.134 4.340 0.001 0.000 0.212 234 L C 1.888 178.656 176.870 -0.170 0.000 1.103 234 L CA 0.986 55.763 54.840 -0.106 0.000 0.769 234 L CB -0.402 41.531 42.059 -0.211 0.000 0.908 234 L HN 0.166 nan 8.230 nan 0.000 0.438 235 F N -0.336 119.519 119.950 -0.158 0.000 2.816 235 F HA 0.047 4.574 4.527 0.001 0.000 0.302 235 F C 1.937 177.695 175.800 -0.069 0.000 1.178 235 F CA 0.467 58.392 58.000 -0.126 0.000 1.421 235 F CB -0.456 38.455 39.000 -0.148 0.000 1.114 235 F HN -0.017 nan 8.300 nan 0.000 0.573 236 A N -0.950 121.906 122.820 0.060 0.000 2.348 236 A HA 0.211 4.532 4.320 0.001 0.000 0.224 236 A C 1.138 178.721 177.584 -0.000 0.000 1.227 236 A CA 0.210 52.268 52.037 0.035 0.000 0.885 236 A CB -0.399 18.622 19.000 0.034 0.000 0.933 236 A HN 0.184 nan 8.150 nan 0.000 0.506 237 S N -0.873 114.805 115.700 -0.036 0.000 2.617 237 S HA 0.396 4.866 4.470 0.001 0.000 0.283 237 S C 0.375 174.952 174.600 -0.039 0.000 1.189 237 S CA -0.323 57.853 58.200 -0.040 0.000 1.036 237 S CB 1.343 64.505 63.200 -0.062 0.000 1.014 237 S HN 0.333 nan 8.310 nan 0.000 0.522 238 E N 0.602 120.796 120.200 -0.010 0.000 2.208 238 E HA -0.108 4.242 4.350 0.001 0.000 0.193 238 E C 0.689 177.302 176.600 0.022 0.000 0.988 238 E CA 0.825 57.226 56.400 0.001 0.000 0.828 238 E CB -0.067 29.639 29.700 0.010 0.000 0.763 238 E HN 0.667 nan 8.360 nan 0.000 0.478 239 D N 0.626 121.058 120.400 0.055 0.000 2.178 239 D HA -0.174 4.467 4.640 0.001 0.000 0.201 239 D C 1.890 178.259 176.300 0.115 0.000 0.980 239 D CA 0.799 54.910 54.000 0.185 0.000 0.842 239 D CB -0.090 40.816 40.800 0.177 0.000 0.948 239 D HN 0.122 nan 8.370 nan 0.000 0.472 240 Q N 0.928 120.685 119.800 -0.071 0.000 2.049 240 Q HA -0.135 4.205 4.340 0.001 0.000 0.198 240 Q C 1.687 177.602 176.000 -0.141 0.000 0.971 240 Q CA 1.044 56.714 55.803 -0.221 0.000 0.833 240 Q CB 0.127 28.557 28.738 -0.513 0.000 0.896 240 Q HN 0.063 nan 8.270 nan 0.000 0.434 241 K N 0.871 121.217 120.400 -0.090 0.000 2.026 241 K HA -0.181 4.140 4.320 0.001 0.000 0.208 241 K C 2.035 178.635 176.600 -0.001 0.000 1.048 241 K CA 1.650 57.916 56.287 -0.034 0.000 0.929 241 K CB -0.364 32.127 32.500 -0.015 0.000 0.713 241 K HN 0.225 nan 8.250 nan 0.000 0.439 242 E N 0.503 120.708 120.200 0.008 0.000 2.077 242 E HA -0.109 4.242 4.350 0.001 0.000 0.193 242 E C 2.003 178.611 176.600 0.013 0.000 0.989 242 E CA 1.748 58.141 56.400 -0.012 0.000 0.800 242 E CB -0.698 28.969 29.700 -0.054 0.000 0.746 242 E HN 0.297 nan 8.360 nan 0.000 0.452 243 G N 0.428 109.312 108.800 0.140 0.000 2.446 243 G HA2 -0.282 3.678 3.960 0.001 0.000 0.217 243 G HA3 -0.282 3.678 3.960 0.001 0.000 0.217 243 G C 1.678 176.677 174.900 0.166 0.000 1.168 243 G CA 1.297 46.545 45.100 0.246 0.000 0.771 243 G HN 0.296 nan 8.290 nan 0.000 0.551 244 M N 0.523 120.195 119.600 0.120 0.000 2.200 244 M HA 0.126 4.607 4.480 0.001 0.000 0.265 244 M C 3.029 179.419 176.300 0.149 0.000 1.066 244 M CA 1.060 56.462 55.300 0.169 0.000 1.127 244 M CB -0.098 32.572 32.600 0.116 0.000 1.379 244 M HN 0.322 nan 8.290 nan 0.000 0.420 245 A N 0.675 123.540 122.820 0.075 0.000 1.855 245 A HA -0.031 4.290 4.320 0.001 0.000 0.215 245 A C 2.390 179.990 177.584 0.028 0.000 1.191 245 A CA 1.856 53.913 52.037 0.033 0.000 0.613 245 A CB -0.998 18.007 19.000 0.009 0.000 0.829 245 A HN 0.456 nan 8.150 nan 0.000 0.442 246 A N -0.928 121.913 122.820 0.034 0.000 1.908 246 A HA -0.115 4.206 4.320 0.001 0.000 0.218 246 A C 2.053 179.694 177.584 0.095 0.000 1.181 246 A CA 1.878 53.930 52.037 0.025 0.000 0.627 246 A CB -0.784 18.200 19.000 -0.026 0.000 0.818 246 A HN 0.781 nan 8.150 nan 0.000 0.445 247 F N 0.740 120.687 119.950 -0.005 0.000 2.102 247 F HA -0.124 4.403 4.527 0.001 0.000 0.298 247 F C 1.848 177.653 175.800 0.009 0.000 1.105 247 F CA 1.618 59.625 58.000 0.010 0.000 1.239 247 F CB -0.619 38.399 39.000 0.029 0.000 0.991 247 F HN 0.144 nan 8.300 nan 0.000 0.474 248 L N -0.066 120.981 121.223 -0.294 0.000 2.093 248 L HA -0.160 4.180 4.340 0.001 0.000 0.208 248 L C 1.945 178.682 176.870 -0.221 0.000 1.085 248 L CA 1.541 56.151 54.840 -0.384 0.000 0.755 248 L CB -0.725 41.221 42.059 -0.189 0.000 0.904 248 L HN 0.140 nan 8.230 nan 0.000 0.435 249 E N -0.128 120.003 120.200 -0.114 0.000 2.494 249 E HA -0.037 4.313 4.350 0.001 0.000 0.193 249 E C -0.246 176.321 176.600 -0.055 0.000 1.074 249 E CA -0.188 56.169 56.400 -0.072 0.000 0.867 249 E CB 0.294 29.968 29.700 -0.043 0.000 0.924 249 E HN 0.105 nan 8.360 nan 0.000 0.502 250 K N 0.774 121.139 120.400 -0.059 0.000 3.257 250 K HA -0.219 4.101 4.320 0.001 0.000 0.270 250 K C -0.457 176.147 176.600 0.006 0.000 0.984 250 K CA 0.930 57.209 56.287 -0.014 0.000 0.739 250 K CB -2.025 30.459 32.500 -0.028 0.000 1.351 250 K HN 0.463 nan 8.250 nan 0.000 0.463 251 R N -1.479 119.030 120.500 0.016 0.000 2.774 251 R HA 0.492 4.833 4.340 0.001 0.000 0.272 251 R C -0.646 175.653 176.300 -0.001 0.000 1.000 251 R CA -1.322 54.778 56.100 0.000 0.000 0.906 251 R CB 1.539 31.827 30.300 -0.020 0.000 1.227 251 R HN 0.031 nan 8.270 nan 0.000 0.468 252 K N 2.835 123.222 120.400 -0.022 0.000 2.339 252 K HA 0.233 4.554 4.320 0.001 0.000 0.286 252 K C -1.915 174.612 176.600 -0.123 0.000 1.050 252 K CA -1.417 54.843 56.287 -0.046 0.000 0.956 252 K CB 0.739 33.217 32.500 -0.037 0.000 0.990 252 K HN 0.439 nan 8.250 nan 0.000 0.475 253 P HA 0.174 nan 4.420 nan 0.000 0.274 253 P C -1.085 175.857 177.300 -0.597 0.000 1.231 253 P CA -0.443 62.384 63.100 -0.454 0.000 0.790 253 P CB 0.853 32.160 31.700 -0.654 0.000 0.951 254 R N 2.219 122.382 120.500 -0.561 0.000 2.358 254 R HA 0.382 4.723 4.340 0.001 0.000 0.309 254 R C -0.552 175.527 176.300 -0.368 0.000 1.026 254 R CA -0.683 55.187 56.100 -0.383 0.000 0.909 254 R CB -0.166 30.027 30.300 -0.179 0.000 1.153 254 R HN 0.396 nan 8.270 nan 0.000 0.515 255 F N 1.834 121.773 119.950 -0.018 0.000 2.399 255 F HA 0.155 4.683 4.527 0.001 0.000 0.342 255 F C 1.763 177.551 175.800 -0.019 0.000 1.106 255 F CA -0.325 57.661 58.000 -0.024 0.000 1.196 255 F CB 0.949 39.932 39.000 -0.029 0.000 1.163 255 F HN 0.375 nan 8.300 nan 0.000 0.547 256 Q N 0.885 120.782 119.800 0.162 0.000 2.139 256 Q HA 0.389 4.730 4.340 0.001 0.000 0.219 256 Q C 0.828 176.868 176.000 0.066 0.000 0.805 256 Q CA 0.197 56.051 55.803 0.084 0.000 1.024 256 Q CB 1.037 29.802 28.738 0.045 0.000 1.163 256 Q HN 0.944 nan 8.270 nan 0.000 0.485 257 G N 1.454 110.297 108.800 0.073 0.000 2.136 257 G HA2 -0.289 3.671 3.960 0.001 0.000 0.242 257 G HA3 -0.289 3.671 3.960 0.001 0.000 0.242 257 G C -0.197 174.715 174.900 0.019 0.000 0.989 257 G CA 0.561 45.680 45.100 0.032 0.000 0.682 257 G HN 0.516 nan 8.290 nan 0.000 0.522 258 K N 0.000 120.416 120.400 0.027 0.000 2.780 258 K HA 0.000 4.320 4.320 0.001 0.000 0.191 258 K CA 0.000 56.295 56.287 0.013 0.000 0.838 258 K CB 0.000 32.508 32.500 0.013 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543