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 2akq_1_D DATA FIRST_RESID 5 DATA SEQUENCE QTMKGLDIQK VAGTWYSLAM AASDISLLDA QSAPLRVYVE ELKPTPEGDL DATA SEQUENCE EILLQKWEND EcAQKKIIAE KTKIPAVFKI DALNENKVLV LDTDYKKYLL DATA SEQUENCE FcMENSAEPE QSLVcQCLVR TPEVDDEALE KFDKALKALP MHIRLSFNPT DATA SEQUENCE QLEEQc 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.017 176.000 0.029 0.000 1.003 5 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 5 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 6 T N -1.194 113.377 114.554 0.027 0.000 2.849 6 T HA 0.796 5.146 4.350 -0.000 0.000 0.272 6 T C 0.004 174.728 174.700 0.040 0.000 1.046 6 T CA -0.779 61.345 62.100 0.040 0.000 0.983 6 T CB 0.840 69.724 68.868 0.026 0.000 1.721 6 T HN 0.607 nan 8.240 nan 0.000 0.594 7 M N 1.539 121.165 119.600 0.044 0.000 2.093 7 M HA 0.475 4.955 4.480 -0.000 0.000 0.297 7 M C -1.381 174.938 176.300 0.032 0.000 0.938 7 M CA -0.653 54.670 55.300 0.040 0.000 0.920 7 M CB 1.228 33.855 32.600 0.045 0.000 1.517 7 M HN 0.251 nan 8.290 nan 0.000 0.427 8 K N 3.459 123.873 120.400 0.024 0.000 2.118 8 K HA 0.640 4.960 4.320 -0.000 0.000 0.264 8 K C 0.500 177.119 176.600 0.032 0.000 1.000 8 K CA 0.069 56.367 56.287 0.019 0.000 0.929 8 K CB 0.591 33.098 32.500 0.012 0.000 1.021 8 K HN 1.070 nan 8.250 nan 0.000 0.463 9 G N 1.304 110.125 108.800 0.034 0.000 2.370 9 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.295 9 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.295 9 G C -0.671 174.279 174.900 0.083 0.000 1.045 9 G CA 0.166 45.297 45.100 0.052 0.000 1.199 9 G HN 0.510 nan 8.290 nan 0.000 0.513 10 L N 0.534 121.814 121.223 0.096 0.000 2.318 10 L HA 0.681 5.021 4.340 -0.000 0.000 0.277 10 L C -0.238 176.742 176.870 0.184 0.000 1.008 10 L CA -1.066 53.864 54.840 0.151 0.000 0.846 10 L CB 1.554 43.696 42.059 0.139 0.000 1.220 10 L HN 0.130 nan 8.230 nan 0.000 0.423 11 D N 4.143 124.679 120.400 0.225 0.000 2.402 11 D HA 0.046 4.685 4.640 -0.000 0.000 0.235 11 D C 1.157 177.539 176.300 0.136 0.000 1.226 11 D CA -0.051 54.029 54.000 0.133 0.000 0.918 11 D CB 0.754 41.573 40.800 0.032 0.000 1.043 11 D HN 0.583 nan 8.370 nan 0.000 0.506 12 I N 3.080 123.735 120.570 0.141 0.000 2.700 12 I HA -0.186 3.984 4.170 -0.000 0.000 0.261 12 I C 1.810 177.943 176.117 0.025 0.000 1.219 12 I CA 1.097 62.460 61.300 0.106 0.000 1.463 12 I CB -0.059 38.005 38.000 0.106 0.000 1.092 12 I HN 0.462 nan 8.210 nan 0.000 0.452 13 Q N -0.012 119.782 119.800 -0.011 0.000 2.369 13 Q HA -0.132 4.208 4.340 -0.000 0.000 0.206 13 Q C 1.709 177.645 176.000 -0.105 0.000 0.963 13 Q CA 0.910 56.682 55.803 -0.051 0.000 0.894 13 Q CB -0.118 28.588 28.738 -0.053 0.000 0.965 13 Q HN 0.505 nan 8.270 nan 0.000 0.475 14 K N 0.191 120.468 120.400 -0.205 0.000 2.358 14 K HA 0.035 4.355 4.320 -0.000 0.000 0.197 14 K C 1.743 178.310 176.600 -0.056 0.000 1.025 14 K CA 0.168 56.207 56.287 -0.414 0.000 1.104 14 K CB 0.723 32.440 32.500 -1.304 0.000 0.855 14 K HN 0.057 nan 8.250 nan 0.000 0.531 15 V N -1.939 118.075 119.914 0.167 0.000 3.406 15 V HA 0.281 4.401 4.120 -0.000 0.000 0.263 15 V C 0.871 177.164 176.094 0.332 0.000 1.172 15 V CA -0.261 62.250 62.300 0.351 0.000 1.140 15 V CB -0.529 31.398 31.823 0.174 0.000 0.784 15 V HN 0.065 nan 8.190 nan 0.000 0.467 16 A N 0.711 123.618 122.820 0.144 0.000 2.587 16 A HA 0.520 4.840 4.320 -0.000 0.000 0.233 16 A C 0.955 178.607 177.584 0.113 0.000 1.049 16 A CA 1.147 53.243 52.037 0.100 0.000 0.754 16 A CB -1.029 17.982 19.000 0.019 0.000 0.977 16 A HN 2.208 nan 8.150 nan 0.000 0.509 17 G N -0.248 108.601 108.800 0.081 0.000 2.343 17 G HA2 0.323 4.282 3.960 -0.000 0.000 0.465 17 G HA3 0.323 4.282 3.960 -0.000 0.000 0.465 17 G C -0.191 174.672 174.900 -0.061 0.000 1.282 17 G CA -0.166 44.916 45.100 -0.031 0.000 0.996 17 G HN 1.247 nan 8.290 nan 0.000 0.521 18 T N -0.100 114.341 114.554 -0.189 0.000 2.919 18 T HA 0.540 4.889 4.350 -0.000 0.000 0.302 18 T C -0.719 173.748 174.700 -0.387 0.000 1.031 18 T CA 0.701 62.681 62.100 -0.201 0.000 1.127 18 T CB 0.103 68.874 68.868 -0.162 0.000 0.952 18 T HN 0.479 nan 8.240 nan 0.000 0.540 19 W N 2.149 123.324 121.300 -0.209 0.000 3.029 19 W HA 0.607 5.266 4.660 -0.000 0.000 0.339 19 W C -1.471 174.840 176.519 -0.346 0.000 1.198 19 W CA -0.831 56.436 57.345 -0.130 0.000 1.148 19 W CB 1.442 30.857 29.460 -0.075 0.000 1.451 19 W HN 0.517 nan 8.180 nan 0.000 0.564 20 Y N 0.438 120.919 120.300 0.301 0.000 2.442 20 Y HA 0.411 4.961 4.550 -0.000 0.000 0.344 20 Y C 0.078 176.077 175.900 0.164 0.000 0.976 20 Y CA -1.171 57.028 58.100 0.164 0.000 1.040 20 Y CB 2.309 40.821 38.460 0.087 0.000 1.228 20 Y HN 0.072 nan 8.280 nan 0.000 0.451 21 S N 3.748 119.585 115.700 0.227 0.000 2.411 21 S HA 0.231 4.700 4.470 -0.000 0.000 0.304 21 S C 0.813 175.484 174.600 0.119 0.000 1.098 21 S CA -0.414 57.879 58.200 0.155 0.000 1.068 21 S CB 0.189 63.484 63.200 0.158 0.000 1.032 21 S HN 0.712 nan 8.310 nan 0.000 0.511 22 L N 2.529 123.857 121.223 0.176 0.000 2.130 22 L HA 0.345 4.685 4.340 -0.000 0.000 0.200 22 L C 0.889 177.992 176.870 0.388 0.000 1.075 22 L CA 0.588 55.576 54.840 0.246 0.000 0.768 22 L CB -0.056 42.103 42.059 0.167 0.000 0.933 22 L HN 0.642 nan 8.230 nan 0.000 0.451 23 A N -0.048 122.886 122.820 0.189 0.000 2.401 23 A HA 0.732 5.052 4.320 -0.000 0.000 0.310 23 A C -0.967 176.735 177.584 0.196 0.000 1.075 23 A CA -0.500 51.664 52.037 0.212 0.000 0.746 23 A CB 1.604 20.682 19.000 0.129 0.000 1.277 23 A HN 0.196 nan 8.150 nan 0.000 0.425 24 M N 1.382 121.190 119.600 0.347 0.000 2.267 24 M HA 0.612 5.092 4.480 -0.000 0.000 0.289 24 M C -0.321 176.148 176.300 0.281 0.000 1.043 24 M CA -0.213 55.263 55.300 0.293 0.000 0.928 24 M CB 2.380 35.145 32.600 0.275 0.000 1.613 24 M HN 0.863 nan 8.290 nan 0.000 0.450 25 A N 2.376 125.356 122.820 0.266 0.000 2.384 25 A HA 1.057 5.377 4.320 -0.000 0.000 0.312 25 A C -1.197 176.416 177.584 0.047 0.000 1.113 25 A CA -0.613 51.483 52.037 0.099 0.000 0.779 25 A CB 1.638 20.614 19.000 -0.040 0.000 1.307 25 A HN 0.989 nan 8.150 nan 0.000 0.436 26 A N -0.196 122.634 122.820 0.017 0.000 2.566 26 A HA 0.602 4.921 4.320 -0.000 0.000 0.297 26 A C 0.612 178.216 177.584 0.033 0.000 1.059 26 A CA 0.283 52.332 52.037 0.020 0.000 0.691 26 A CB 0.559 19.579 19.000 0.034 0.000 1.282 26 A HN 1.988 nan 8.150 nan 0.000 0.401 27 S N 0.092 115.820 115.700 0.046 0.000 2.481 27 S HA 0.012 4.482 4.470 -0.000 0.000 0.231 27 S C 0.224 174.953 174.600 0.215 0.000 0.996 27 S CA 1.608 59.883 58.200 0.125 0.000 0.942 27 S CB -0.115 63.137 63.200 0.087 0.000 0.768 27 S HN 0.703 nan 8.310 nan 0.000 0.520 28 D N -0.223 120.239 120.400 0.103 0.000 2.492 28 D HA 0.465 5.105 4.640 -0.000 0.000 0.248 28 D C 0.782 177.110 176.300 0.046 0.000 1.101 28 D CA -0.664 53.370 54.000 0.057 0.000 0.840 28 D CB 1.050 41.866 40.800 0.027 0.000 1.209 28 D HN 0.072 nan 8.370 nan 0.000 0.524 29 I N 1.653 122.243 120.570 0.033 0.000 2.264 29 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 29 I C 2.046 178.175 176.117 0.020 0.000 1.111 29 I CA 1.230 62.547 61.300 0.029 0.000 1.382 29 I CB -0.115 37.892 38.000 0.012 0.000 1.060 29 I HN 0.402 nan 8.210 nan 0.000 0.418 30 S N 0.693 116.400 115.700 0.011 0.000 2.474 30 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 30 S C 1.843 176.454 174.600 0.017 0.000 0.997 30 S CA 0.644 58.850 58.200 0.010 0.000 0.949 30 S CB -0.565 62.638 63.200 0.004 0.000 0.766 30 S HN 0.423 nan 8.310 nan 0.000 0.517 31 L N -0.622 120.613 121.223 0.021 0.000 2.179 31 L HA 0.109 4.449 4.340 -0.000 0.000 0.208 31 L C 2.032 178.917 176.870 0.025 0.000 1.096 31 L CA 0.656 55.509 54.840 0.021 0.000 0.779 31 L CB -0.238 41.834 42.059 0.021 0.000 0.922 31 L HN 0.307 nan 8.230 nan 0.000 0.443 32 L N -1.485 119.758 121.223 0.034 0.000 2.577 32 L HA 0.194 4.533 4.340 -0.000 0.000 0.225 32 L C 0.402 177.303 176.870 0.052 0.000 1.053 32 L CA 0.441 55.310 54.840 0.048 0.000 0.866 32 L CB -0.164 41.933 42.059 0.062 0.000 1.132 32 L HN -0.013 nan 8.230 nan 0.000 0.486 33 D N 1.308 121.730 120.400 0.036 0.000 2.583 33 D HA 0.371 5.011 4.640 -0.000 0.000 0.232 33 D C 0.507 176.822 176.300 0.025 0.000 1.128 33 D CA 1.313 55.329 54.000 0.027 0.000 0.859 33 D CB 0.361 41.170 40.800 0.016 0.000 1.169 33 D HN 0.452 nan 8.370 nan 0.000 0.481 34 A N 3.245 126.077 122.820 0.020 0.000 2.435 34 A HA -0.169 4.150 4.320 -0.000 0.000 0.686 34 A C 0.915 178.510 177.584 0.017 0.000 0.138 34 A CA 0.921 52.960 52.037 0.004 0.000 0.024 34 A CB -1.002 17.996 19.000 -0.004 0.000 3.974 34 A HN 0.721 nan 8.150 nan 0.000 0.548 35 Q N 1.266 121.052 119.800 -0.025 0.000 2.482 35 Q HA 0.172 4.512 4.340 -0.000 0.000 0.209 35 Q C 1.362 177.364 176.000 0.004 0.000 0.961 35 Q CA 1.458 57.254 55.803 -0.011 0.000 0.945 35 Q CB -0.073 28.573 28.738 -0.154 0.000 1.012 35 Q HN 1.762 nan 8.270 nan 0.000 0.515 36 S N -0.383 115.320 115.700 0.005 0.000 2.535 36 S HA 0.393 4.862 4.470 -0.000 0.000 0.214 36 S C 0.939 175.590 174.600 0.084 0.000 0.980 36 S CA -0.184 58.065 58.200 0.082 0.000 0.907 36 S CB 0.089 63.328 63.200 0.066 0.000 0.790 36 S HN 0.468 nan 8.310 nan 0.000 0.510 37 A N 3.404 126.257 122.820 0.056 0.000 2.466 37 A HA 0.526 4.846 4.320 -0.000 0.000 0.238 37 A C -2.047 175.561 177.584 0.040 0.000 1.074 37 A CA -1.121 50.941 52.037 0.043 0.000 0.774 37 A CB -0.340 18.680 19.000 0.033 0.000 1.015 37 A HN 0.497 nan 8.150 nan 0.000 0.498 38 P HA 0.311 nan 4.420 nan 0.000 0.274 38 P C 0.343 177.645 177.300 0.002 0.000 1.237 38 P CA -0.096 63.016 63.100 0.019 0.000 0.793 38 P CB 0.580 32.292 31.700 0.020 0.000 0.977 39 L N -2.650 118.567 121.223 -0.010 0.000 4.884 39 L HA -0.226 4.114 4.340 -0.000 0.000 0.430 39 L C 1.034 177.864 176.870 -0.067 0.000 1.087 39 L CA 0.605 55.431 54.840 -0.024 0.000 1.033 39 L CB -1.534 40.520 42.059 -0.008 0.000 2.030 39 L HN 0.512 nan 8.230 nan 0.000 0.762 40 R N 1.652 122.093 120.500 -0.099 0.000 2.978 40 R HA 0.343 4.683 4.340 -0.000 0.000 0.298 40 R C 0.529 176.518 176.300 -0.517 0.000 1.296 40 R CA -0.034 55.929 56.100 -0.228 0.000 1.181 40 R CB 0.150 30.385 30.300 -0.108 0.000 1.348 40 R HN 0.320 nan 8.270 nan 0.000 0.585 41 V N -1.147 118.558 119.914 -0.348 0.000 3.051 41 V HA 0.250 4.370 4.120 -0.000 0.000 0.306 41 V C -0.649 175.140 176.094 -0.508 0.000 1.083 41 V CA -0.434 61.671 62.300 -0.326 0.000 1.104 41 V CB 0.454 32.222 31.823 -0.092 0.000 1.027 41 V HN 0.167 nan 8.190 nan 0.000 0.483 42 Y N 1.775 122.088 120.300 0.021 0.000 2.426 42 Y HA 0.547 5.097 4.550 -0.000 0.000 0.325 42 Y C 0.235 176.126 175.900 -0.016 0.000 0.989 42 Y CA -0.982 57.108 58.100 -0.017 0.000 1.284 42 Y CB 1.257 39.683 38.460 -0.056 0.000 1.104 42 Y HN 0.562 nan 8.280 nan 0.000 0.481 43 V N 3.888 123.871 119.914 0.115 0.000 2.720 43 V HA -0.097 4.023 4.120 -0.000 0.000 0.307 43 V C 0.767 176.862 176.094 0.002 0.000 1.071 43 V CA 1.021 63.344 62.300 0.038 0.000 1.199 43 V CB 0.877 32.705 31.823 0.008 0.000 0.900 43 V HN 0.891 nan 8.190 nan 0.000 0.494 44 E N 2.493 122.670 120.200 -0.038 0.000 2.280 44 E HA 0.215 4.565 4.350 -0.000 0.000 0.197 44 E C 0.347 176.883 176.600 -0.107 0.000 0.913 44 E CA -0.008 56.328 56.400 -0.107 0.000 0.995 44 E CB 0.747 30.405 29.700 -0.070 0.000 0.991 44 E HN 0.778 nan 8.360 nan 0.000 0.484 45 E N 0.515 120.685 120.200 -0.049 0.000 2.293 45 E HA 0.344 4.694 4.350 -0.000 0.000 0.270 45 E C -1.778 174.825 176.600 0.005 0.000 0.879 45 E CA -0.633 55.757 56.400 -0.017 0.000 0.756 45 E CB 1.638 31.315 29.700 -0.038 0.000 1.208 45 E HN -0.123 nan 8.360 nan 0.000 0.428 46 L N 4.104 125.370 121.223 0.071 0.000 2.280 46 L HA 0.387 4.727 4.340 -0.000 0.000 0.287 46 L C -0.943 175.925 176.870 -0.003 0.000 1.023 46 L CA -0.353 54.499 54.840 0.020 0.000 0.819 46 L CB 1.075 43.193 42.059 0.098 0.000 1.212 46 L HN 0.400 nan 8.230 nan 0.000 0.420 47 K N 5.703 126.073 120.400 -0.050 0.000 2.646 47 K HA 0.439 4.759 4.320 -0.000 0.000 0.210 47 K C -2.775 173.786 176.600 -0.066 0.000 1.020 47 K CA -1.530 54.730 56.287 -0.045 0.000 1.040 47 K CB 1.763 34.240 32.500 -0.039 0.000 1.253 47 K HN 0.244 nan 8.250 nan 0.000 0.532 48 P HA 0.034 nan 4.420 nan 0.000 0.275 48 P C -0.044 177.231 177.300 -0.042 0.000 1.270 48 P CA 0.011 63.066 63.100 -0.074 0.000 0.791 48 P CB 0.564 32.222 31.700 -0.070 0.000 1.089 49 T N -5.436 109.101 114.554 -0.028 0.000 2.907 49 T HA 0.427 4.776 4.350 -0.000 0.000 0.292 49 T C -2.059 172.639 174.700 -0.003 0.000 1.043 49 T CA -2.205 59.886 62.100 -0.014 0.000 1.003 49 T CB 1.389 70.251 68.868 -0.010 0.000 1.084 49 T HN 0.121 nan 8.240 nan 0.000 0.483 50 P HA -0.131 nan 4.420 nan 0.000 0.216 50 P C 0.659 177.963 177.300 0.008 0.000 1.150 50 P CA 1.327 64.427 63.100 -0.001 0.000 0.843 50 P CB -0.013 31.685 31.700 -0.004 0.000 0.787 51 E N -1.350 118.857 120.200 0.011 0.000 2.494 51 E HA 0.262 4.611 4.350 -0.000 0.000 0.193 51 E C 1.374 177.993 176.600 0.032 0.000 1.074 51 E CA 0.599 57.009 56.400 0.017 0.000 0.867 51 E CB -0.654 29.054 29.700 0.014 0.000 0.924 51 E HN 0.275 nan 8.360 nan 0.000 0.502 52 G N 0.564 109.389 108.800 0.040 0.000 2.195 52 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.224 52 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.224 52 G C -0.031 174.939 174.900 0.117 0.000 0.990 52 G CA -0.087 45.058 45.100 0.075 0.000 0.639 52 G HN 0.239 nan 8.290 nan 0.000 0.514 53 D N -0.292 120.155 120.400 0.078 0.000 2.377 53 D HA 0.617 5.257 4.640 -0.000 0.000 0.245 53 D C 0.175 176.470 176.300 -0.008 0.000 1.196 53 D CA 0.155 54.202 54.000 0.078 0.000 0.962 53 D CB 1.575 42.403 40.800 0.046 0.000 1.127 53 D HN 0.367 nan 8.370 nan 0.000 0.471 54 L N 0.537 121.710 121.223 -0.084 0.000 2.439 54 L HA 0.274 4.614 4.340 -0.000 0.000 0.270 54 L C -0.946 175.822 176.870 -0.169 0.000 0.972 54 L CA -0.428 54.290 54.840 -0.204 0.000 0.836 54 L CB 1.724 43.493 42.059 -0.483 0.000 1.255 54 L HN 0.283 nan 8.230 nan 0.000 0.404 55 E N 6.619 126.740 120.200 -0.131 0.000 2.145 55 E HA 0.410 4.760 4.350 -0.000 0.000 0.270 55 E C -1.377 175.149 176.600 -0.123 0.000 0.906 55 E CA -0.754 55.582 56.400 -0.106 0.000 0.761 55 E CB 1.580 31.240 29.700 -0.066 0.000 1.116 55 E HN 0.716 nan 8.360 nan 0.000 0.408 56 I N 3.395 123.885 120.570 -0.134 0.000 2.377 56 I HA 0.383 4.553 4.170 -0.000 0.000 0.293 56 I C -1.508 174.553 176.117 -0.093 0.000 0.987 56 I CA -1.014 60.200 61.300 -0.145 0.000 1.185 56 I CB 0.952 38.821 38.000 -0.218 0.000 1.341 56 I HN 0.480 nan 8.210 nan 0.000 0.455 57 L N 7.435 128.613 121.223 -0.075 0.000 2.322 57 L HA 0.715 5.055 4.340 -0.000 0.000 0.279 57 L C -0.357 176.487 176.870 -0.042 0.000 1.036 57 L CA -0.477 54.333 54.840 -0.050 0.000 0.807 57 L CB 1.502 43.537 42.059 -0.041 0.000 1.226 57 L HN 0.704 nan 8.230 nan 0.000 0.433 58 L N -0.356 120.855 121.223 -0.020 0.000 2.801 58 L HA 0.628 4.968 4.340 -0.000 0.000 0.264 58 L C -1.149 175.741 176.870 0.032 0.000 1.086 58 L CA -0.885 53.959 54.840 0.006 0.000 0.920 58 L CB 1.308 43.369 42.059 0.004 0.000 1.529 58 L HN 0.454 nan 8.230 nan 0.000 0.399 59 Q N 0.205 120.056 119.800 0.084 0.000 2.306 59 Q HA 0.700 5.040 4.340 -0.000 0.000 0.265 59 Q C -1.299 174.771 176.000 0.117 0.000 1.022 59 Q CA -0.879 55.002 55.803 0.130 0.000 0.853 59 Q CB 2.916 31.795 28.738 0.235 0.000 1.327 59 Q HN 0.549 nan 8.270 nan 0.000 0.449 60 K N 0.753 121.222 120.400 0.115 0.000 2.477 60 K HA 0.297 4.617 4.320 -0.000 0.000 0.255 60 K C -1.699 175.019 176.600 0.196 0.000 0.952 60 K CA -0.694 55.668 56.287 0.125 0.000 0.826 60 K CB 1.960 34.494 32.500 0.056 0.000 1.331 60 K HN 0.570 nan 8.250 nan 0.000 0.437 61 W N 5.381 126.732 121.300 0.085 0.000 2.416 61 W HA 0.136 4.796 4.660 -0.000 0.000 0.318 61 W C -0.070 176.476 176.519 0.045 0.000 1.150 61 W CA 0.125 57.516 57.345 0.076 0.000 1.392 61 W CB 0.768 30.286 29.460 0.097 0.000 1.311 61 W HN 0.803 nan 8.180 nan 0.000 0.436 62 E N 2.860 122.994 120.200 -0.109 0.000 2.343 62 E HA -0.042 4.308 4.350 -0.000 0.000 0.223 62 E C 0.494 177.040 176.600 -0.090 0.000 0.977 62 E CA -0.268 56.108 56.400 -0.040 0.000 1.027 62 E CB -0.111 29.555 29.700 -0.057 0.000 1.769 62 E HN 0.368 nan 8.360 nan 0.000 0.531 63 N N 1.095 119.687 118.700 -0.181 0.000 2.237 63 N HA -0.094 4.646 4.740 -0.000 0.000 0.261 63 N C -0.026 175.334 175.510 -0.249 0.000 1.267 63 N CA 0.421 53.379 53.050 -0.153 0.000 0.901 63 N CB 0.224 38.625 38.487 -0.143 0.000 0.986 63 N HN -0.080 nan 8.380 nan 0.000 0.450 64 D N -0.381 119.923 120.400 -0.160 0.000 2.400 64 D HA 0.110 4.750 4.640 -0.000 0.000 0.243 64 D C -0.674 175.381 176.300 -0.408 0.000 1.184 64 D CA 0.444 54.371 54.000 -0.122 0.000 0.853 64 D CB -0.340 40.482 40.800 0.038 0.000 0.944 64 D HN 0.411 nan 8.370 nan 0.000 0.501 65 E N -1.111 118.666 120.200 -0.704 0.000 2.392 65 E HA 0.356 4.706 4.350 -0.000 0.000 0.269 65 E C -0.902 175.124 176.600 -0.956 0.000 0.924 65 E CA -1.061 54.919 56.400 -0.701 0.000 0.784 65 E CB 1.270 30.769 29.700 -0.334 0.000 1.292 65 E HN -0.094 nan 8.360 nan 0.000 0.447 66 c N 2.341 120.581 118.600 -0.599 0.000 2.305 66 c HA 0.592 5.162 4.570 -0.000 0.000 0.378 66 c C 0.531 174.532 174.090 -0.148 0.000 1.047 66 c CA -0.362 55.800 56.329 -0.278 0.000 1.385 66 c CB -2.481 40.021 42.510 -0.015 0.000 1.825 66 c HN 0.616 nan 8.230 nan 0.000 0.508 67 A N 4.981 127.708 122.820 -0.155 0.000 2.407 67 A HA 0.436 4.756 4.320 -0.000 0.000 0.248 67 A C -0.100 177.469 177.584 -0.024 0.000 1.082 67 A CA 0.015 51.999 52.037 -0.089 0.000 0.785 67 A CB 0.315 19.260 19.000 -0.092 0.000 1.020 67 A HN 0.900 nan 8.150 nan 0.000 0.489 68 Q N 1.091 120.877 119.800 -0.022 0.000 2.312 68 Q HA 0.452 4.792 4.340 -0.000 0.000 0.263 68 Q C -0.918 175.076 176.000 -0.011 0.000 0.995 68 Q CA -0.637 55.162 55.803 -0.006 0.000 0.853 68 Q CB 1.071 29.804 28.738 -0.009 0.000 1.300 68 Q HN 0.749 nan 8.270 nan 0.000 0.448 69 K N 2.329 122.725 120.400 -0.007 0.000 2.313 69 K HA 0.504 4.824 4.320 -0.000 0.000 0.235 69 K C -0.946 175.643 176.600 -0.018 0.000 1.035 69 K CA -0.948 55.332 56.287 -0.012 0.000 0.868 69 K CB 1.739 34.234 32.500 -0.008 0.000 1.232 69 K HN 0.360 nan 8.250 nan 0.000 0.459 70 K N 2.134 122.521 120.400 -0.021 0.000 2.705 70 K HA 0.283 4.603 4.320 -0.000 0.000 0.238 70 K C -1.246 175.336 176.600 -0.031 0.000 0.996 70 K CA -0.350 55.919 56.287 -0.030 0.000 1.007 70 K CB 0.580 33.063 32.500 -0.028 0.000 1.206 70 K HN 0.517 nan 8.250 nan 0.000 0.488 71 I N 4.210 124.756 120.570 -0.039 0.000 2.474 71 I HA 0.208 4.377 4.170 -0.000 0.000 0.287 71 I C 0.132 176.219 176.117 -0.049 0.000 1.048 71 I CA -0.438 60.840 61.300 -0.037 0.000 1.383 71 I CB 0.891 38.869 38.000 -0.036 0.000 1.412 71 I HN 0.430 nan 8.210 nan 0.000 0.531 72 I N 6.033 126.584 120.570 -0.032 0.000 2.336 72 I HA 0.456 4.626 4.170 -0.000 0.000 0.292 72 I C 0.012 176.118 176.117 -0.017 0.000 0.991 72 I CA 0.091 61.372 61.300 -0.031 0.000 1.227 72 I CB 1.517 39.508 38.000 -0.015 0.000 1.366 72 I HN 0.612 nan 8.210 nan 0.000 0.466 73 A N 6.233 129.034 122.820 -0.032 0.000 2.316 73 A HA 0.535 4.855 4.320 -0.000 0.000 0.324 73 A C -0.341 177.305 177.584 0.103 0.000 1.375 73 A CA -0.573 51.474 52.037 0.017 0.000 0.882 73 A CB 0.028 18.974 19.000 -0.091 0.000 1.152 73 A HN 0.699 nan 8.150 nan 0.000 0.512 74 E N 2.083 122.356 120.200 0.122 0.000 2.289 74 E HA 0.229 4.579 4.350 -0.000 0.000 0.278 74 E C 0.243 176.952 176.600 0.182 0.000 1.032 74 E CA -0.338 56.136 56.400 0.123 0.000 0.854 74 E CB 1.042 30.783 29.700 0.068 0.000 1.046 74 E HN 0.727 nan 8.360 nan 0.000 0.409 75 K N 1.420 121.929 120.400 0.182 0.000 2.180 75 K HA 0.241 4.561 4.320 -0.000 0.000 0.251 75 K C 0.033 176.615 176.600 -0.029 0.000 1.014 75 K CA -0.340 56.012 56.287 0.108 0.000 0.913 75 K CB 0.845 33.412 32.500 0.112 0.000 1.008 75 K HN 0.537 nan 8.250 nan 0.000 0.490 76 T N -2.098 112.366 114.554 -0.149 0.000 2.645 76 T HA 0.289 4.639 4.350 -0.000 0.000 0.273 76 T C 0.763 175.392 174.700 -0.118 0.000 0.960 76 T CA -0.982 61.051 62.100 -0.112 0.000 1.051 76 T CB 0.884 69.682 68.868 -0.116 0.000 1.366 76 T HN 0.528 nan 8.240 nan 0.000 0.536 77 K N -0.489 119.858 120.400 -0.089 0.000 2.147 77 K HA 0.045 4.364 4.320 -0.000 0.000 0.205 77 K C 0.254 176.794 176.600 -0.099 0.000 1.049 77 K CA 0.983 57.226 56.287 -0.074 0.000 0.936 77 K CB -0.480 31.989 32.500 -0.051 0.000 0.722 77 K HN 0.463 nan 8.250 nan 0.000 0.446 78 I N 1.385 121.870 120.570 -0.140 0.000 2.342 78 I HA 0.076 4.246 4.170 -0.000 0.000 0.291 78 I C -1.771 174.190 176.117 -0.259 0.000 1.010 78 I CA -2.281 58.926 61.300 -0.155 0.000 1.308 78 I CB 1.202 39.123 38.000 -0.132 0.000 1.400 78 I HN -0.128 nan 8.210 nan 0.000 0.488 79 P HA -0.113 nan 4.420 nan 0.000 0.220 79 P C 0.968 178.118 177.300 -0.251 0.000 1.148 79 P CA 0.959 63.957 63.100 -0.169 0.000 0.803 79 P CB 0.332 32.012 31.700 -0.034 0.000 0.782 80 A N -1.492 121.212 122.820 -0.193 0.000 2.267 80 A HA 0.199 4.519 4.320 -0.000 0.000 0.213 80 A C 0.685 178.195 177.584 -0.123 0.000 1.192 80 A CA 0.276 52.300 52.037 -0.022 0.000 0.851 80 A CB -0.037 18.993 19.000 0.051 0.000 0.881 80 A HN 0.014 nan 8.150 nan 0.000 0.494 81 V N 0.939 120.584 119.914 -0.448 0.000 2.398 81 V HA 0.571 4.691 4.120 -0.000 0.000 0.286 81 V C -0.971 174.773 176.094 -0.584 0.000 1.026 81 V CA -0.358 61.765 62.300 -0.296 0.000 0.868 81 V CB 0.632 32.363 31.823 -0.153 0.000 0.982 81 V HN 0.317 nan 8.190 nan 0.000 0.443 82 F N 2.758 122.717 119.950 0.015 0.000 2.593 82 F HA 0.602 5.129 4.527 -0.000 0.000 0.320 82 F C 0.140 175.946 175.800 0.010 0.000 1.060 82 F CA -1.078 56.925 58.000 0.006 0.000 0.940 82 F CB 1.681 40.676 39.000 -0.007 0.000 1.268 82 F HN 0.166 nan 8.300 nan 0.000 0.475 83 K N 3.107 123.617 120.400 0.183 0.000 2.183 83 K HA 0.635 4.955 4.320 -0.000 0.000 0.274 83 K C -0.846 175.810 176.600 0.094 0.000 1.009 83 K CA -0.248 56.102 56.287 0.104 0.000 0.888 83 K CB 1.069 33.608 32.500 0.064 0.000 1.078 83 K HN 0.772 nan 8.250 nan 0.000 0.459 84 I N -1.157 119.456 120.570 0.071 0.000 3.239 84 I HA 0.508 4.678 4.170 -0.000 0.000 0.314 84 I C -0.546 175.593 176.117 0.037 0.000 1.126 84 I CA -0.721 60.608 61.300 0.049 0.000 0.973 84 I CB 2.386 40.415 38.000 0.048 0.000 1.252 84 I HN 0.313 nan 8.210 nan 0.000 0.463 85 D N 1.962 122.378 120.400 0.027 0.000 3.078 85 D HA 0.627 5.267 4.640 -0.000 0.000 0.363 85 D C -1.041 175.269 176.300 0.017 0.000 1.391 85 D CA 0.037 54.050 54.000 0.022 0.000 0.754 85 D CB 0.916 41.726 40.800 0.017 0.000 1.238 85 D HN 0.954 nan 8.370 nan 0.000 0.500 86 A N 0.318 123.150 122.820 0.020 0.000 2.498 86 A HA 0.687 5.007 4.320 -0.000 0.000 0.298 86 A C 0.450 178.047 177.584 0.020 0.000 1.075 86 A CA -0.558 51.489 52.037 0.016 0.000 0.714 86 A CB 0.897 19.904 19.000 0.011 0.000 1.299 86 A HN 0.347 nan 8.150 nan 0.000 0.407 87 L N 0.236 121.469 121.223 0.017 0.000 4.291 87 L HA -0.297 4.043 4.340 -0.000 0.000 0.413 87 L C 0.562 177.443 176.870 0.019 0.000 1.162 87 L CA 0.813 55.664 54.840 0.018 0.000 0.961 87 L CB -2.368 39.703 42.059 0.020 0.000 2.095 87 L HN 1.097 nan 8.230 nan 0.000 0.838 88 N N -0.974 117.737 118.700 0.019 0.000 2.741 88 N HA -0.161 4.578 4.740 -0.000 0.000 0.251 88 N C 0.233 175.756 175.510 0.022 0.000 1.112 88 N CA 1.200 54.261 53.050 0.018 0.000 0.750 88 N CB -0.046 38.451 38.487 0.016 0.000 1.119 88 N HN 0.576 nan 8.380 nan 0.000 0.561 89 E N -0.178 120.038 120.200 0.027 0.000 2.239 89 E HA 0.332 4.682 4.350 -0.000 0.000 0.261 89 E C 0.731 177.352 176.600 0.036 0.000 1.016 89 E CA -0.400 56.021 56.400 0.034 0.000 0.882 89 E CB 0.858 30.585 29.700 0.045 0.000 1.190 89 E HN 0.438 nan 8.360 nan 0.000 0.415 90 N N -0.770 117.955 118.700 0.041 0.000 1.986 90 N HA 0.031 4.770 4.740 -0.000 0.000 0.227 90 N C -0.496 175.047 175.510 0.055 0.000 1.387 90 N CA -0.063 53.013 53.050 0.042 0.000 0.810 90 N CB 0.865 39.371 38.487 0.031 0.000 1.140 90 N HN 0.077 nan 8.380 nan 0.000 0.504 91 K N 0.759 121.199 120.400 0.066 0.000 2.378 91 K HA 0.537 4.857 4.320 -0.000 0.000 0.252 91 K C -1.332 175.343 176.600 0.125 0.000 0.931 91 K CA -0.671 55.666 56.287 0.084 0.000 0.794 91 K CB 3.364 35.901 32.500 0.062 0.000 1.181 91 K HN -0.144 nan 8.250 nan 0.000 0.425 92 V N 4.491 124.511 119.914 0.176 0.000 2.409 92 V HA 0.293 4.413 4.120 -0.000 0.000 0.290 92 V C -0.784 175.483 176.094 0.288 0.000 1.017 92 V CA -0.952 61.496 62.300 0.247 0.000 0.841 92 V CB 1.532 33.497 31.823 0.236 0.000 1.003 92 V HN 0.482 nan 8.190 nan 0.000 0.426 93 L N 5.926 127.293 121.223 0.240 0.000 2.282 93 L HA 0.537 4.877 4.340 -0.000 0.000 0.288 93 L C 0.027 177.045 176.870 0.246 0.000 1.033 93 L CA -0.458 54.501 54.840 0.198 0.000 0.807 93 L CB 1.452 43.581 42.059 0.116 0.000 1.209 93 L HN 0.325 nan 8.230 nan 0.000 0.423 94 V N 5.180 125.241 119.914 0.244 0.000 2.368 94 V HA 0.123 4.243 4.120 -0.000 0.000 0.266 94 V C 1.171 177.343 176.094 0.130 0.000 1.045 94 V CA -0.350 62.071 62.300 0.201 0.000 0.899 94 V CB 1.464 33.423 31.823 0.226 0.000 1.006 94 V HN 0.571 nan 8.190 nan 0.000 0.470 95 L N 2.884 124.179 121.223 0.122 0.000 2.071 95 L HA 0.335 4.675 4.340 -0.000 0.000 0.201 95 L C 0.718 177.636 176.870 0.080 0.000 1.076 95 L CA 1.456 56.355 54.840 0.098 0.000 0.755 95 L CB -0.342 41.786 42.059 0.115 0.000 0.915 95 L HN 0.840 nan 8.230 nan 0.000 0.445 96 D N -2.950 117.496 120.400 0.077 0.000 2.663 96 D HA 0.474 5.114 4.640 -0.000 0.000 0.233 96 D C -1.191 175.051 176.300 -0.096 0.000 1.240 96 D CA -0.208 53.819 54.000 0.045 0.000 0.774 96 D CB 1.764 42.667 40.800 0.172 0.000 1.443 96 D HN -0.082 nan 8.370 nan 0.000 0.441 97 T N 0.491 114.846 114.554 -0.331 0.000 3.128 97 T HA 0.318 4.668 4.350 -0.000 0.000 0.363 97 T C -1.231 172.962 174.700 -0.846 0.000 1.610 97 T CA -0.401 61.265 62.100 -0.724 0.000 1.126 97 T CB 0.902 69.464 68.868 -0.509 0.000 1.416 97 T HN 0.410 nan 8.240 nan 0.000 0.480 98 D N 2.166 122.018 120.400 -0.915 0.000 2.369 98 D HA 0.133 4.773 4.640 -0.000 0.000 0.211 98 D C 0.841 176.988 176.300 -0.254 0.000 1.077 98 D CA 0.129 53.834 54.000 -0.491 0.000 0.842 98 D CB -0.229 40.478 40.800 -0.156 0.000 0.947 98 D HN 0.654 nan 8.370 nan 0.000 0.509 99 Y N 0.216 120.515 120.300 -0.001 0.000 2.865 99 Y HA -0.394 4.155 4.550 -0.000 0.000 0.480 99 Y C 1.647 177.618 175.900 0.118 0.000 1.252 99 Y CA 1.703 59.883 58.100 0.133 0.000 2.596 99 Y CB -1.622 36.877 38.460 0.064 0.000 0.917 99 Y HN 0.190 nan 8.280 nan 0.000 0.522 100 K N 0.106 120.615 120.400 0.182 0.000 2.166 100 K HA 0.145 4.465 4.320 -0.000 0.000 0.201 100 K C 1.684 178.289 176.600 0.008 0.000 1.052 100 K CA 1.251 57.577 56.287 0.065 0.000 0.969 100 K CB 0.123 32.669 32.500 0.077 0.000 0.761 100 K HN 0.288 nan 8.250 nan 0.000 0.459 101 K N -0.264 120.211 120.400 0.125 0.000 2.313 101 K HA 0.134 4.454 4.320 -0.000 0.000 0.215 101 K C -0.025 176.831 176.600 0.427 0.000 1.109 101 K CA 0.225 56.636 56.287 0.206 0.000 0.895 101 K CB 0.475 33.153 32.500 0.297 0.000 1.234 101 K HN 0.089 nan 8.250 nan 0.000 0.463 102 Y N -0.229 120.300 120.300 0.382 0.000 2.570 102 Y HA 0.723 5.273 4.550 -0.000 0.000 0.345 102 Y C -1.100 174.940 175.900 0.234 0.000 1.014 102 Y CA -1.588 56.752 58.100 0.400 0.000 1.063 102 Y CB 1.149 39.714 38.460 0.175 0.000 1.272 102 Y HN -0.062 nan 8.280 nan 0.000 0.477 103 L N 3.599 124.759 121.223 -0.104 0.000 2.436 103 L HA 0.622 4.962 4.340 -0.000 0.000 0.268 103 L C -1.997 174.842 176.870 -0.052 0.000 0.974 103 L CA -0.792 53.849 54.840 -0.331 0.000 0.826 103 L CB 1.872 43.453 42.059 -0.798 0.000 1.291 103 L HN 0.820 nan 8.230 nan 0.000 0.406 104 L N 5.912 127.179 121.223 0.073 0.000 2.280 104 L HA 0.554 4.894 4.340 -0.000 0.000 0.287 104 L C -0.799 176.182 176.870 0.184 0.000 1.023 104 L CA -0.517 54.411 54.840 0.148 0.000 0.819 104 L CB 1.100 43.310 42.059 0.252 0.000 1.212 104 L HN 0.588 nan 8.230 nan 0.000 0.420 105 F N 2.249 122.188 119.950 -0.019 0.000 2.629 105 F HA 0.858 5.385 4.527 -0.000 0.000 0.316 105 F C -0.877 174.949 175.800 0.043 0.000 1.081 105 F CA -1.094 56.903 58.000 -0.005 0.000 0.954 105 F CB 1.297 40.250 39.000 -0.079 0.000 1.337 105 F HN 0.313 nan 8.300 nan 0.000 0.474 106 c N 1.991 120.510 118.600 -0.135 0.000 3.044 106 c HA 0.784 5.354 4.570 -0.000 0.000 0.315 106 c C -0.628 173.439 174.090 -0.039 0.000 1.320 106 c CA -0.883 55.306 56.329 -0.235 0.000 1.582 106 c CB 2.064 44.539 42.510 -0.058 0.000 2.039 106 c HN 0.918 nan 8.230 nan 0.000 0.466 107 M N 1.906 121.472 119.600 -0.056 0.000 2.395 107 M HA 0.535 5.015 4.480 -0.000 0.000 0.307 107 M C -0.936 175.381 176.300 0.028 0.000 1.091 107 M CA 0.006 55.336 55.300 0.050 0.000 0.919 107 M CB 2.119 34.761 32.600 0.070 0.000 1.662 107 M HN 0.937 nan 8.290 nan 0.000 0.440 108 E N 2.283 122.511 120.200 0.045 0.000 2.363 108 E HA 0.320 4.670 4.350 -0.000 0.000 0.281 108 E C -1.876 174.745 176.600 0.034 0.000 0.953 108 E CA -0.988 55.431 56.400 0.031 0.000 0.778 108 E CB 1.596 31.312 29.700 0.026 0.000 1.220 108 E HN 0.544 nan 8.360 nan 0.000 0.431 109 N N 2.017 120.733 118.700 0.026 0.000 2.437 109 N HA 0.050 4.789 4.740 -0.000 0.000 0.259 109 N C 0.729 176.251 175.510 0.019 0.000 0.983 109 N CA 0.350 53.415 53.050 0.024 0.000 0.937 109 N CB 1.789 40.288 38.487 0.020 0.000 1.122 109 N HN 0.676 nan 8.380 nan 0.000 0.499 110 S N 3.406 119.117 115.700 0.019 0.000 2.402 110 S HA -0.211 4.259 4.470 -0.000 0.000 0.233 110 S C 1.835 176.442 174.600 0.012 0.000 1.030 110 S CA 1.379 59.588 58.200 0.015 0.000 1.003 110 S CB -0.209 62.999 63.200 0.014 0.000 0.813 110 S HN 0.593 nan 8.310 nan 0.000 0.477 111 A N 0.810 123.637 122.820 0.012 0.000 1.908 111 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 111 A C 1.537 179.126 177.584 0.009 0.000 1.181 111 A CA 1.588 53.631 52.037 0.010 0.000 0.627 111 A CB -0.242 18.764 19.000 0.010 0.000 0.818 111 A HN 0.532 nan 8.150 nan 0.000 0.445 112 E N -1.816 118.391 120.200 0.011 0.000 3.011 112 E HA 0.231 4.581 4.350 -0.000 0.000 0.315 112 E C -2.433 174.174 176.600 0.013 0.000 1.176 112 E CA -1.578 54.828 56.400 0.011 0.000 0.819 112 E CB 0.976 30.682 29.700 0.010 0.000 1.508 112 E HN 0.120 nan 8.360 nan 0.000 0.381 113 P HA -0.154 nan 4.420 nan 0.000 0.216 113 P C 1.257 178.565 177.300 0.014 0.000 1.153 113 P CA 0.983 64.091 63.100 0.014 0.000 0.858 113 P CB 0.500 32.207 31.700 0.012 0.000 0.789 114 E N -0.681 119.528 120.200 0.014 0.000 2.097 114 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 114 E C 1.417 178.034 176.600 0.027 0.000 1.000 114 E CA 1.059 57.471 56.400 0.019 0.000 0.804 114 E CB -0.152 29.560 29.700 0.020 0.000 0.740 114 E HN 0.184 nan 8.360 nan 0.000 0.454 115 Q N -0.581 119.232 119.800 0.022 0.000 2.222 115 Q HA 0.068 4.408 4.340 -0.000 0.000 0.206 115 Q C 0.673 176.685 176.000 0.020 0.000 0.877 115 Q CA 0.175 55.992 55.803 0.023 0.000 0.958 115 Q CB 0.909 29.656 28.738 0.014 0.000 1.075 115 Q HN 0.190 nan 8.270 nan 0.000 0.483 116 S N -2.020 113.692 115.700 0.019 0.000 2.679 116 S HA 0.129 4.599 4.470 -0.000 0.000 0.258 116 S C 0.384 174.991 174.600 0.011 0.000 1.068 116 S CA -0.510 57.699 58.200 0.016 0.000 1.115 116 S CB 0.222 63.432 63.200 0.016 0.000 1.078 116 S HN 0.181 nan 8.310 nan 0.000 0.603 117 L N 3.493 124.722 121.223 0.009 0.000 2.615 117 L HA 0.500 4.840 4.340 -0.000 0.000 0.271 117 L C -0.414 176.448 176.870 -0.013 0.000 1.183 117 L CA 0.152 54.990 54.840 -0.003 0.000 0.933 117 L CB 0.759 42.814 42.059 -0.007 0.000 1.199 117 L HN 0.198 nan 8.230 nan 0.000 0.487 118 V N 6.408 126.301 119.914 -0.035 0.000 2.577 118 V HA 0.569 4.689 4.120 -0.000 0.000 0.303 118 V C -0.945 175.062 176.094 -0.145 0.000 1.042 118 V CA -0.407 61.859 62.300 -0.057 0.000 0.872 118 V CB 1.619 33.414 31.823 -0.046 0.000 0.998 118 V HN 0.964 nan 8.190 nan 0.000 0.423 119 c N 5.876 124.417 118.600 -0.099 0.000 2.498 119 c HA 0.673 5.243 4.570 -0.000 0.000 0.316 119 c C -0.313 173.750 174.090 -0.045 0.000 1.209 119 c CA -0.703 55.550 56.329 -0.128 0.000 1.518 119 c CB 1.586 44.141 42.510 0.074 0.000 2.147 119 c HN 0.903 nan 8.230 nan 0.000 0.483 120 Q N 0.460 120.018 119.800 -0.403 0.000 2.377 120 Q HA 0.493 4.833 4.340 -0.000 0.000 0.271 120 Q C -0.993 174.639 176.000 -0.613 0.000 1.077 120 Q CA -0.378 55.196 55.803 -0.383 0.000 0.820 120 Q CB 2.411 31.007 28.738 -0.236 0.000 1.347 120 Q HN 0.846 nan 8.270 nan 0.000 0.444 121 C N 3.978 122.766 119.300 -0.854 0.000 2.273 121 C HA 0.586 5.046 4.460 -0.000 0.000 0.328 121 C C -0.490 174.425 174.990 -0.124 0.000 1.275 121 C CA -0.391 58.261 59.018 -0.610 0.000 1.704 121 C CB -0.838 26.421 27.740 -0.803 0.000 2.326 121 C HN 0.698 nan 8.230 nan 0.000 0.517 122 L N 6.611 127.843 121.223 0.016 0.000 2.331 122 L HA 0.791 5.131 4.340 -0.000 0.000 0.275 122 L C -0.194 176.986 176.870 0.515 0.000 1.022 122 L CA -0.473 54.485 54.840 0.197 0.000 0.812 122 L CB 1.863 43.855 42.059 -0.111 0.000 1.257 122 L HN 0.622 nan 8.230 nan 0.000 0.435 123 V N -0.326 119.968 119.914 0.633 0.000 2.876 123 V HA 0.531 4.651 4.120 -0.000 0.000 0.312 123 V C 0.508 176.815 176.094 0.355 0.000 1.085 123 V CA -0.961 61.645 62.300 0.510 0.000 0.945 123 V CB 2.035 34.025 31.823 0.278 0.000 1.017 123 V HN 0.665 nan 8.190 nan 0.000 0.428 124 R N 1.299 121.763 120.500 -0.059 0.000 2.090 124 R HA 0.085 4.424 4.340 -0.000 0.000 0.228 124 R C 0.947 177.271 176.300 0.040 0.000 1.110 124 R CA 1.509 57.405 56.100 -0.340 0.000 0.973 124 R CB -0.395 29.604 30.300 -0.503 0.000 0.869 124 R HN 0.964 nan 8.270 nan 0.000 0.440 125 T N 0.015 114.568 114.554 -0.002 0.000 2.918 125 T HA 0.342 4.692 4.350 -0.000 0.000 0.286 125 T C -2.435 172.030 174.700 -0.392 0.000 1.026 125 T CA -2.092 59.922 62.100 -0.144 0.000 1.031 125 T CB 2.590 71.387 68.868 -0.118 0.000 1.046 125 T HN -0.058 nan 8.240 nan 0.000 0.479 126 P HA 0.237 nan 4.420 nan 0.000 0.237 126 P C -0.777 176.335 177.300 -0.314 0.000 1.723 126 P CA -0.144 62.456 63.100 -0.832 0.000 0.882 126 P CB -0.547 30.589 31.700 -0.940 0.000 1.810 127 E N -0.940 119.152 120.200 -0.179 0.000 2.293 127 E HA 0.365 4.714 4.350 -0.000 0.000 0.270 127 E C -0.519 176.071 176.600 -0.016 0.000 0.879 127 E CA -1.350 55.002 56.400 -0.079 0.000 0.756 127 E CB 1.940 31.599 29.700 -0.069 0.000 1.208 127 E HN -0.226 nan 8.360 nan 0.000 0.428 128 V N 1.770 121.688 119.914 0.007 0.000 2.617 128 V HA -0.036 4.084 4.120 -0.000 0.000 0.304 128 V C -0.148 175.966 176.094 0.034 0.000 1.040 128 V CA 0.645 62.966 62.300 0.035 0.000 1.149 128 V CB 0.365 32.209 31.823 0.035 0.000 0.914 128 V HN 0.784 nan 8.190 nan 0.000 0.487 129 D N 2.525 122.955 120.400 0.051 0.000 2.378 129 D HA 0.275 4.915 4.640 -0.000 0.000 0.265 129 D C 0.689 177.011 176.300 0.036 0.000 1.229 129 D CA -0.468 53.560 54.000 0.047 0.000 0.914 129 D CB 0.811 41.656 40.800 0.074 0.000 1.140 129 D HN 0.514 nan 8.370 nan 0.000 0.516 130 D N 2.393 122.807 120.400 0.023 0.000 2.190 130 D HA -0.204 4.436 4.640 -0.000 0.000 0.200 130 D C 1.308 177.604 176.300 -0.007 0.000 0.992 130 D CA 0.989 54.998 54.000 0.015 0.000 0.854 130 D CB 0.267 41.073 40.800 0.011 0.000 0.936 130 D HN 0.658 nan 8.370 nan 0.000 0.462 131 E N 0.676 120.864 120.200 -0.020 0.000 2.097 131 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 131 E C 2.081 178.585 176.600 -0.160 0.000 1.000 131 E CA 1.436 57.793 56.400 -0.072 0.000 0.804 131 E CB -0.053 29.615 29.700 -0.053 0.000 0.740 131 E HN 0.299 nan 8.360 nan 0.000 0.454 132 A N 0.460 123.210 122.820 -0.117 0.000 1.874 132 A HA -0.072 4.248 4.320 -0.000 0.000 0.214 132 A C 2.095 179.666 177.584 -0.022 0.000 1.189 132 A CA 0.742 52.684 52.037 -0.158 0.000 0.615 132 A CB -0.417 18.598 19.000 0.024 0.000 0.830 132 A HN 0.093 nan 8.150 nan 0.000 0.443 133 L N 0.038 121.290 121.223 0.050 0.000 2.191 133 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 133 L C 2.310 179.241 176.870 0.103 0.000 1.103 133 L CA 1.937 56.862 54.840 0.141 0.000 0.769 133 L CB -0.639 41.489 42.059 0.116 0.000 0.908 133 L HN 0.554 nan 8.230 nan 0.000 0.438 134 E N 0.411 120.624 120.200 0.021 0.000 2.031 134 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 134 E C 2.110 178.701 176.600 -0.015 0.000 0.994 134 E CA 1.367 57.762 56.400 -0.008 0.000 0.800 134 E CB 0.086 29.765 29.700 -0.036 0.000 0.752 134 E HN 0.406 nan 8.360 nan 0.000 0.447 135 K N -0.514 119.849 120.400 -0.062 0.000 2.228 135 K HA -0.078 4.242 4.320 -0.000 0.000 0.202 135 K C 1.870 178.515 176.600 0.075 0.000 1.051 135 K CA 0.592 56.844 56.287 -0.058 0.000 0.960 135 K CB -0.148 32.209 32.500 -0.239 0.000 0.743 135 K HN 0.107 nan 8.250 nan 0.000 0.458 136 F N 2.686 122.596 119.950 -0.067 0.000 2.126 136 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 136 F C 1.374 177.158 175.800 -0.025 0.000 1.096 136 F CA 1.532 59.519 58.000 -0.021 0.000 1.255 136 F CB -0.290 38.709 39.000 -0.001 0.000 0.997 136 F HN 0.024 nan 8.300 nan 0.000 0.479 137 D N 0.165 120.554 120.400 -0.018 0.000 2.084 137 D HA -0.180 4.459 4.640 -0.000 0.000 0.194 137 D C 2.223 178.449 176.300 -0.124 0.000 0.990 137 D CA 1.806 55.734 54.000 -0.121 0.000 0.826 137 D CB -0.296 40.474 40.800 -0.050 0.000 0.971 137 D HN 0.364 nan 8.370 nan 0.000 0.453 138 K N 0.633 120.995 120.400 -0.065 0.000 2.148 138 K HA 0.065 4.385 4.320 -0.000 0.000 0.204 138 K C 2.088 178.653 176.600 -0.058 0.000 1.050 138 K CA 1.124 57.379 56.287 -0.054 0.000 0.942 138 K CB -0.078 32.406 32.500 -0.027 0.000 0.724 138 K HN 0.037 nan 8.250 nan 0.000 0.446 139 A N 1.524 124.316 122.820 -0.048 0.000 1.930 139 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 139 A C 1.986 179.507 177.584 -0.105 0.000 1.175 139 A CA 1.003 53.024 52.037 -0.026 0.000 0.627 139 A CB -0.218 18.830 19.000 0.080 0.000 0.815 139 A HN 0.126 nan 8.150 nan 0.000 0.443 140 L N -0.782 120.297 121.223 -0.241 0.000 2.446 140 L HA 0.135 4.475 4.340 -0.000 0.000 0.219 140 L C 2.004 178.753 176.870 -0.202 0.000 1.116 140 L CA 1.214 55.873 54.840 -0.302 0.000 0.844 140 L CB -0.755 40.963 42.059 -0.568 0.000 0.970 140 L HN 0.299 nan 8.230 nan 0.000 0.457 141 K N 0.056 120.362 120.400 -0.157 0.000 2.020 141 K HA -0.174 4.146 4.320 -0.000 0.000 0.212 141 K C 2.042 178.581 176.600 -0.101 0.000 1.050 141 K CA 1.819 58.034 56.287 -0.121 0.000 0.929 141 K CB -0.263 32.184 32.500 -0.088 0.000 0.714 141 K HN 0.300 nan 8.250 nan 0.000 0.443 142 A N 0.615 123.386 122.820 -0.081 0.000 2.172 142 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 142 A C 0.584 178.124 177.584 -0.072 0.000 1.154 142 A CA 0.666 52.665 52.037 -0.063 0.000 0.701 142 A CB -0.425 18.548 19.000 -0.044 0.000 0.789 142 A HN 0.153 nan 8.150 nan 0.000 0.465 143 L N 0.878 122.043 121.223 -0.095 0.000 2.326 143 L HA 0.272 4.612 4.340 -0.000 0.000 0.278 143 L C -2.102 174.684 176.870 -0.139 0.000 1.092 143 L CA -1.783 52.996 54.840 -0.102 0.000 0.810 143 L CB 0.962 42.956 42.059 -0.109 0.000 1.153 143 L HN 0.065 nan 8.230 nan 0.000 0.439 144 P HA 0.142 nan 4.420 nan 0.000 0.231 144 P C -0.617 176.473 177.300 -0.350 0.000 1.811 144 P CA -0.321 62.640 63.100 -0.231 0.000 1.051 144 P CB 0.291 31.916 31.700 -0.125 0.000 1.951 145 M N 1.771 121.182 119.600 -0.316 0.000 2.211 145 M HA 0.167 4.647 4.480 -0.000 0.000 0.356 145 M C 0.814 176.893 176.300 -0.368 0.000 1.216 145 M CA -0.037 55.108 55.300 -0.259 0.000 1.134 145 M CB 0.064 32.560 32.600 -0.173 0.000 1.564 145 M HN 0.297 nan 8.290 nan 0.000 0.463 146 H N 1.372 120.423 119.070 -0.033 0.000 2.755 146 H HA 0.494 5.050 4.556 -0.000 0.000 0.273 146 H C -0.403 174.912 175.328 -0.021 0.000 1.055 146 H CA -0.083 55.950 56.048 -0.026 0.000 1.191 146 H CB 1.011 30.761 29.762 -0.020 0.000 1.536 146 H HN 0.586 nan 8.280 nan 0.000 0.529 147 I N 0.157 120.764 120.570 0.063 0.000 2.656 147 I HA 0.429 4.599 4.170 -0.000 0.000 0.292 147 I C -1.539 174.589 176.117 0.018 0.000 1.144 147 I CA -0.819 60.504 61.300 0.039 0.000 1.038 147 I CB 1.827 39.856 38.000 0.049 0.000 1.244 147 I HN -0.086 nan 8.210 nan 0.000 0.420 148 R N 7.005 127.511 120.500 0.011 0.000 2.533 148 R HA 0.698 5.037 4.340 -0.000 0.000 0.288 148 R C -1.982 174.320 176.300 0.003 0.000 1.039 148 R CA -0.624 55.486 56.100 0.017 0.000 0.909 148 R CB 1.812 32.105 30.300 -0.012 0.000 1.195 148 R HN 0.647 nan 8.270 nan 0.000 0.438 149 L N 1.439 122.676 121.223 0.024 0.000 2.301 149 L HA 0.681 5.021 4.340 -0.000 0.000 0.264 149 L C -0.542 176.256 176.870 -0.121 0.000 1.016 149 L CA -0.776 53.993 54.840 -0.119 0.000 0.821 149 L CB 2.390 44.345 42.059 -0.173 0.000 1.346 149 L HN 0.754 nan 8.230 nan 0.000 0.429 150 S N -0.053 115.425 115.700 -0.370 0.000 2.535 150 S HA 0.719 5.189 4.470 -0.000 0.000 0.272 150 S C -1.251 173.139 174.600 -0.351 0.000 1.149 150 S CA -0.817 57.269 58.200 -0.190 0.000 0.888 150 S CB 1.029 64.235 63.200 0.009 0.000 1.110 150 S HN 0.303 nan 8.310 nan 0.000 0.463 151 F N 1.735 121.720 119.950 0.058 0.000 2.556 151 F HA 0.623 5.150 4.527 -0.000 0.000 0.327 151 F C 0.510 176.324 175.800 0.022 0.000 1.059 151 F CA -0.851 57.171 58.000 0.038 0.000 0.953 151 F CB 1.529 40.551 39.000 0.038 0.000 1.227 151 F HN 0.794 nan 8.300 nan 0.000 0.478 152 N N 0.592 119.403 118.700 0.184 0.000 2.489 152 N HA 0.440 5.180 4.740 -0.000 0.000 0.284 152 N C -2.570 172.985 175.510 0.074 0.000 1.158 152 N CA -1.983 51.123 53.050 0.094 0.000 0.965 152 N CB 0.570 39.089 38.487 0.053 0.000 1.195 152 N HN 0.087 nan 8.380 nan 0.000 0.506 153 P HA -0.192 nan 4.420 nan 0.000 0.216 153 P C 0.893 178.184 177.300 -0.015 0.000 1.154 153 P CA 1.890 64.981 63.100 -0.014 0.000 0.865 153 P CB -0.056 31.628 31.700 -0.027 0.000 0.789 154 T N -0.532 114.024 114.554 0.003 0.000 2.624 154 T HA -0.264 4.086 4.350 -0.000 0.000 0.268 154 T C 1.889 176.596 174.700 0.011 0.000 1.041 154 T CA 1.678 63.781 62.100 0.005 0.000 1.159 154 T CB -0.906 67.969 68.868 0.012 0.000 0.863 154 T HN 0.280 nan 8.240 nan 0.000 0.434 155 Q N 0.023 119.844 119.800 0.036 0.000 2.181 155 Q HA 0.011 4.351 4.340 -0.000 0.000 0.205 155 Q C 2.290 178.282 176.000 -0.014 0.000 0.980 155 Q CA 0.968 56.794 55.803 0.037 0.000 0.862 155 Q CB -0.294 28.526 28.738 0.137 0.000 0.905 155 Q HN 0.489 nan 8.270 nan 0.000 0.429 156 L N 0.552 121.773 121.223 -0.003 0.000 2.275 156 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 156 L C 1.757 178.643 176.870 0.027 0.000 1.119 156 L CA 1.073 55.911 54.840 -0.005 0.000 0.790 156 L CB -0.442 41.593 42.059 -0.041 0.000 0.919 156 L HN 0.382 nan 8.230 nan 0.000 0.443 157 E N -0.857 119.342 120.200 -0.002 0.000 2.318 157 E HA -0.000 4.350 4.350 -0.000 0.000 0.193 157 E C 0.290 176.908 176.600 0.029 0.000 0.998 157 E CA -0.038 56.375 56.400 0.021 0.000 0.859 157 E CB 0.155 29.851 29.700 -0.006 0.000 0.812 157 E HN 0.256 nan 8.360 nan 0.000 0.492 158 E N 1.859 122.063 120.200 0.006 0.000 2.349 158 E HA 0.112 4.462 4.350 -0.000 0.000 0.265 158 E C -0.172 176.426 176.600 -0.003 0.000 1.064 158 E CA -0.228 56.176 56.400 0.006 0.000 0.886 158 E CB 0.568 30.270 29.700 0.003 0.000 1.036 158 E HN 0.055 nan 8.360 nan 0.000 0.413 159 Q N 1.058 120.874 119.800 0.026 0.000 2.281 159 Q HA 0.103 4.443 4.340 -0.000 0.000 0.267 159 Q C 0.038 176.078 176.000 0.067 0.000 1.053 159 Q CA 0.057 55.885 55.803 0.042 0.000 0.905 159 Q CB 0.205 28.981 28.738 0.063 0.000 1.195 159 Q HN 0.602 nan 8.270 nan 0.000 0.398 160 c N 0.000 118.602 118.600 0.003 0.000 2.653 160 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 160 c CA 0.000 56.323 56.329 -0.010 0.000 1.963 160 c CB 0.000 42.763 42.510 0.422 0.000 2.134 160 c HN 0.000 nan 8.230 nan 0.000 0.568