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 2rbh_1_B DATA FIRST_RESID 15 DATA SEQUENCE ESFLYFAYGS NLLTERIHLR NPSAAFFCVA RLQDFKLDFG NSQGKTSQTW DATA SEQUENCE HGGIATIFQS PGDEVWGVVW KMNKSNLNSL DEQAGVKSGM YVVIEVKVAT DATA SEQUENCE QEGKEITCRS YLMTNYESAP PSPQYKKIIC MGAKENGLPL EYQEKLKAIE DATA SEQUENCE PNDYTGKVSE EIEDIIKKG 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.650 176.600 0.084 0.000 1.382 15 E CA 0.000 56.435 56.400 0.058 0.000 0.976 15 E CB 0.000 29.726 29.700 0.044 0.000 0.812 16 S N 0.390 116.141 115.700 0.084 0.000 2.599 16 S HA 0.872 5.342 4.470 -0.000 0.000 0.294 16 S C -1.093 173.603 174.600 0.159 0.000 1.094 16 S CA -0.853 57.396 58.200 0.082 0.000 0.931 16 S CB 1.107 64.302 63.200 -0.009 0.000 1.093 16 S HN 0.324 nan 8.310 nan 0.000 0.488 17 F N -0.124 119.812 119.950 -0.023 0.000 2.640 17 F HA 0.819 5.346 4.527 -0.000 0.000 0.324 17 F C -1.690 174.081 175.800 -0.048 0.000 1.077 17 F CA -1.403 56.575 58.000 -0.037 0.000 0.965 17 F CB 0.631 39.623 39.000 -0.012 0.000 1.351 17 F HN 0.327 nan 8.300 nan 0.000 0.487 18 L N 2.475 123.690 121.223 -0.013 0.000 2.307 18 L HA 0.413 4.753 4.340 -0.000 0.000 0.284 18 L C -1.510 175.457 176.870 0.162 0.000 1.023 18 L CA -1.042 53.725 54.840 -0.121 0.000 0.810 18 L CB 1.674 43.586 42.059 -0.246 0.000 1.231 18 L HN 0.746 nan 8.230 nan 0.000 0.423 19 Y N 3.906 124.220 120.300 0.022 0.000 2.331 19 Y HA 0.400 4.950 4.550 -0.000 0.000 0.334 19 Y C -1.212 174.838 175.900 0.249 0.000 0.960 19 Y CA -1.512 56.708 58.100 0.200 0.000 1.130 19 Y CB 1.367 39.960 38.460 0.221 0.000 1.164 19 Y HN 0.390 nan 8.280 nan 0.000 0.458 20 F N 6.557 126.340 119.950 -0.279 0.000 2.390 20 F HA 0.732 5.259 4.527 -0.000 0.000 0.361 20 F C -0.401 175.038 175.800 -0.603 0.000 1.124 20 F CA -0.757 57.029 58.000 -0.358 0.000 1.149 20 F CB 0.164 39.060 39.000 -0.173 0.000 1.160 20 F HN 0.690 nan 8.300 nan 0.000 0.501 21 A N 6.239 128.444 122.820 -1.026 0.000 2.292 21 A HA 0.449 4.769 4.320 -0.000 0.000 0.319 21 A C -0.867 176.273 177.584 -0.740 0.000 1.206 21 A CA -0.461 51.081 52.037 -0.825 0.000 0.835 21 A CB -0.010 18.790 19.000 -0.332 0.000 1.164 21 A HN 0.943 nan 8.150 nan 0.000 0.505 22 Y N 0.860 120.868 120.300 -0.488 0.000 2.563 22 Y HA 0.536 5.086 4.550 -0.000 0.000 0.250 22 Y C 0.787 176.610 175.900 -0.129 0.000 1.126 22 Y CA -0.230 57.664 58.100 -0.343 0.000 1.231 22 Y CB -0.345 37.944 38.460 -0.284 0.000 1.288 22 Y HN 0.623 nan 8.280 nan 0.000 0.537 23 G N 0.842 109.418 108.800 -0.373 0.000 3.271 23 G HA2 0.227 4.187 3.960 -0.000 0.000 0.174 23 G HA3 0.227 4.187 3.960 -0.000 0.000 0.174 23 G C 0.950 175.717 174.900 -0.220 0.000 1.385 23 G CA 0.011 44.966 45.100 -0.241 0.000 0.979 23 G HN 0.225 nan 8.290 nan 0.000 0.610 24 S N 0.166 115.728 115.700 -0.230 0.000 2.447 24 S HA -0.093 4.377 4.470 -0.000 0.000 0.233 24 S C 1.536 176.119 174.600 -0.028 0.000 1.006 24 S CA 1.201 59.300 58.200 -0.169 0.000 0.957 24 S CB -0.234 62.943 63.200 -0.037 0.000 0.773 24 S HN 0.342 nan 8.310 nan 0.000 0.507 25 N N 1.478 120.164 118.700 -0.024 0.000 2.515 25 N HA 0.223 4.963 4.740 -0.000 0.000 0.191 25 N C 1.177 176.776 175.510 0.147 0.000 1.182 25 N CA 0.180 53.237 53.050 0.011 0.000 0.879 25 N CB -0.466 38.054 38.487 0.054 0.000 0.984 25 N HN 0.472 nan 8.380 nan 0.000 0.453 26 L N -0.337 120.945 121.223 0.099 0.000 2.131 26 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 26 L C 0.637 177.661 176.870 0.257 0.000 1.092 26 L CA 0.464 55.410 54.840 0.177 0.000 0.759 26 L CB -0.139 41.959 42.059 0.065 0.000 0.903 26 L HN 0.149 nan 8.230 nan 0.000 0.435 27 L N -0.690 120.627 121.223 0.155 0.000 2.265 27 L HA 0.135 4.475 4.340 -0.000 0.000 0.288 27 L C 1.264 178.195 176.870 0.101 0.000 1.058 27 L CA 0.525 55.443 54.840 0.131 0.000 0.809 27 L CB 1.150 43.254 42.059 0.074 0.000 1.179 27 L HN -0.073 nan 8.230 nan 0.000 0.429 28 T N 2.136 116.783 114.554 0.154 0.000 2.635 28 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 28 T C 1.448 176.044 174.700 -0.173 0.000 1.040 28 T CA 2.201 64.313 62.100 0.020 0.000 1.156 28 T CB -0.037 68.927 68.868 0.159 0.000 0.863 28 T HN 0.770 nan 8.240 nan 0.000 0.430 29 E N 0.143 120.343 120.200 0.001 0.000 2.153 29 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 29 E C 2.384 178.996 176.600 0.019 0.000 0.988 29 E CA 0.871 57.299 56.400 0.046 0.000 0.811 29 E CB 0.041 29.782 29.700 0.068 0.000 0.746 29 E HN 0.152 nan 8.360 nan 0.000 0.466 30 R N 0.934 121.435 120.500 0.003 0.000 2.062 30 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 30 R C 2.192 178.455 176.300 -0.062 0.000 1.136 30 R CA 1.416 57.529 56.100 0.021 0.000 0.948 30 R CB -0.783 29.568 30.300 0.085 0.000 0.845 30 R HN 0.303 nan 8.270 nan 0.000 0.430 31 I N 0.004 120.444 120.570 -0.217 0.000 2.286 31 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 31 I C 1.346 177.323 176.117 -0.234 0.000 1.115 31 I CA 1.643 62.727 61.300 -0.359 0.000 1.392 31 I CB -0.115 37.378 38.000 -0.844 0.000 1.065 31 I HN 0.412 nan 8.210 nan 0.000 0.418 32 H N -0.112 118.837 119.070 -0.202 0.000 2.546 32 H HA -0.044 4.512 4.556 -0.000 0.000 0.277 32 H C 2.136 177.415 175.328 -0.082 0.000 1.004 32 H CA 0.231 56.200 56.048 -0.131 0.000 1.231 32 H CB 0.243 29.959 29.762 -0.078 0.000 1.382 32 H HN 0.357 nan 8.280 nan 0.000 0.580 33 L N 0.088 121.336 121.223 0.041 0.000 1.994 33 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 33 L C 2.169 179.033 176.870 -0.009 0.000 1.071 33 L CA 1.343 56.191 54.840 0.014 0.000 0.745 33 L CB -0.052 42.010 42.059 0.005 0.000 0.892 33 L HN 0.262 nan 8.230 nan 0.000 0.431 34 R N -0.467 120.015 120.500 -0.029 0.000 2.308 34 R HA 0.165 4.505 4.340 -0.000 0.000 0.202 34 R C -0.008 176.266 176.300 -0.043 0.000 0.898 34 R CA 0.234 56.309 56.100 -0.042 0.000 1.046 34 R CB 0.076 30.341 30.300 -0.059 0.000 1.026 34 R HN 0.411 nan 8.270 nan 0.000 0.512 35 N N 1.561 120.237 118.700 -0.039 0.000 2.757 35 N HA 0.146 4.886 4.740 -0.000 0.000 0.296 35 N C -2.222 173.311 175.510 0.039 0.000 1.874 35 N CA -1.114 51.918 53.050 -0.030 0.000 0.885 35 N CB 1.612 40.044 38.487 -0.092 0.000 1.242 35 N HN -0.056 nan 8.380 nan 0.000 0.488 36 P HA -0.127 nan 4.420 nan 0.000 0.219 36 P C 1.301 178.492 177.300 -0.181 0.000 1.146 36 P CA 1.260 64.284 63.100 -0.126 0.000 0.808 36 P CB 0.218 31.847 31.700 -0.118 0.000 0.779 37 S N -1.386 114.286 115.700 -0.047 0.000 2.603 37 S HA 0.281 4.751 4.470 -0.000 0.000 0.220 37 S C 1.109 175.755 174.600 0.077 0.000 0.967 37 S CA -0.227 57.968 58.200 -0.008 0.000 0.920 37 S CB -0.921 62.279 63.200 0.000 0.000 0.773 37 S HN 0.168 nan 8.310 nan 0.000 0.529 38 A N 1.420 124.321 122.820 0.134 0.000 2.524 38 A HA 0.622 4.942 4.320 -0.000 0.000 0.250 38 A C 0.462 178.316 177.584 0.450 0.000 1.078 38 A CA 0.140 52.293 52.037 0.193 0.000 0.761 38 A CB -0.283 18.690 19.000 -0.044 0.000 1.012 38 A HN 0.922 nan 8.150 nan 0.000 0.500 39 A N 2.784 125.880 122.820 0.461 0.000 2.318 39 A HA 0.586 4.906 4.320 -0.000 0.000 0.317 39 A C -0.289 177.619 177.584 0.540 0.000 1.159 39 A CA -0.607 51.729 52.037 0.499 0.000 0.799 39 A CB 0.255 19.432 19.000 0.294 0.000 1.194 39 A HN 1.165 nan 8.150 nan 0.000 0.479 40 F N 3.065 123.199 119.950 0.306 0.000 2.604 40 F HA 0.133 4.660 4.527 0.000 0.000 0.393 40 F C 0.503 176.301 175.800 -0.004 0.000 1.043 40 F CA 0.691 58.592 58.000 -0.165 0.000 1.227 40 F CB 0.226 39.093 39.000 -0.222 0.000 1.016 40 F HN 0.656 nan 8.300 nan 0.000 0.556 41 F N 5.848 125.282 119.950 -0.861 0.000 2.387 41 F HA 0.258 4.785 4.527 -0.000 0.000 0.278 41 F C 0.662 175.977 175.800 -0.808 0.000 1.010 41 F CA 0.746 58.401 58.000 -0.575 0.000 1.236 41 F CB 0.299 39.077 39.000 -0.370 0.000 1.137 41 F HN 0.665 nan 8.300 nan 0.000 0.604 42 C N -1.174 117.474 119.300 -1.086 0.000 3.231 42 C HA 0.659 5.119 4.460 -0.000 0.000 0.343 42 C C -0.947 173.744 174.990 -0.500 0.000 1.349 42 C CA -1.563 57.008 59.018 -0.745 0.000 1.209 42 C CB 0.417 27.927 27.740 -0.382 0.000 1.475 42 C HN 0.048 nan 8.230 nan 0.000 0.460 43 V N 1.834 121.691 119.914 -0.095 0.000 2.567 43 V HA 0.787 4.907 4.120 -0.000 0.000 0.289 43 V C 0.759 176.937 176.094 0.140 0.000 1.049 43 V CA 1.036 63.382 62.300 0.076 0.000 0.969 43 V CB 1.247 33.187 31.823 0.195 0.000 0.995 43 V HN 1.612 nan 8.190 nan 0.000 0.471 44 A N 4.868 127.807 122.820 0.199 0.000 2.594 44 A HA 0.853 5.173 4.320 -0.000 0.000 0.291 44 A C -0.775 176.671 177.584 -0.230 0.000 1.105 44 A CA -0.871 51.184 52.037 0.030 0.000 0.694 44 A CB 1.704 20.673 19.000 -0.052 0.000 1.291 44 A HN 0.742 nan 8.150 nan 0.000 0.410 45 R N 0.685 120.728 120.500 -0.763 0.000 2.445 45 R HA 0.598 4.938 4.340 -0.000 0.000 0.308 45 R C -1.802 174.039 176.300 -0.764 0.000 0.961 45 R CA -0.658 54.697 56.100 -1.242 0.000 0.862 45 R CB 1.159 30.395 30.300 -1.774 0.000 1.144 45 R HN 0.628 nan 8.270 nan 0.000 0.447 46 L N 4.287 125.105 121.223 -0.675 0.000 2.272 46 L HA 0.312 4.652 4.340 -0.000 0.000 0.284 46 L C -0.576 176.098 176.870 -0.327 0.000 1.045 46 L CA -0.276 54.215 54.840 -0.582 0.000 0.842 46 L CB 1.115 42.735 42.059 -0.731 0.000 1.224 46 L HN 0.618 nan 8.230 nan 0.000 0.430 47 Q N 2.975 122.635 119.800 -0.234 0.000 2.373 47 Q HA 0.197 4.537 4.340 -0.000 0.000 0.255 47 Q C -0.022 176.004 176.000 0.044 0.000 0.980 47 Q CA 0.734 56.472 55.803 -0.109 0.000 0.882 47 Q CB 0.567 29.240 28.738 -0.108 0.000 1.249 47 Q HN 0.695 nan 8.270 nan 0.000 0.438 48 D N 1.503 121.914 120.400 0.018 0.000 2.837 48 D HA -0.242 4.398 4.640 -0.000 0.000 0.230 48 D C -1.021 175.246 176.300 -0.055 0.000 1.152 48 D CA 0.885 54.878 54.000 -0.011 0.000 0.736 48 D CB -1.444 39.332 40.800 -0.041 0.000 1.084 48 D HN 0.267 nan 8.370 nan 0.000 0.429 49 F N 0.273 120.119 119.950 -0.174 0.000 2.563 49 F HA 0.433 4.960 4.527 -0.000 0.000 0.316 49 F C 0.614 176.234 175.800 -0.300 0.000 1.076 49 F CA -0.864 56.992 58.000 -0.239 0.000 0.921 49 F CB 1.929 40.792 39.000 -0.228 0.000 1.209 49 F HN -0.343 nan 8.300 nan 0.000 0.462 50 K N 2.539 122.713 120.400 -0.376 0.000 2.207 50 K HA 0.637 4.957 4.320 -0.000 0.000 0.255 50 K C -1.472 174.885 176.600 -0.405 0.000 0.941 50 K CA -0.878 55.151 56.287 -0.430 0.000 0.825 50 K CB 1.715 33.812 32.500 -0.672 0.000 1.119 50 K HN 0.619 nan 8.250 nan 0.000 0.430 51 L N 2.892 124.011 121.223 -0.174 0.000 2.371 51 L HA 0.365 4.705 4.340 -0.000 0.000 0.272 51 L C -0.779 176.037 176.870 -0.091 0.000 1.124 51 L CA 0.674 55.424 54.840 -0.150 0.000 0.816 51 L CB 1.077 43.122 42.059 -0.024 0.000 1.129 51 L HN 0.757 nan 8.230 nan 0.000 0.448 52 D N 2.436 122.741 120.400 -0.158 0.000 2.570 52 D HA 0.482 5.122 4.640 -0.000 0.000 0.244 52 D C -1.699 174.413 176.300 -0.314 0.000 1.178 52 D CA -0.191 53.828 54.000 0.031 0.000 0.881 52 D CB 1.305 42.329 40.800 0.372 0.000 1.453 52 D HN 0.239 nan 8.370 nan 0.000 0.447 53 F N 0.107 120.167 119.950 0.182 0.000 2.551 53 F HA 0.790 5.317 4.527 0.000 0.000 0.316 53 F C 0.972 176.863 175.800 0.152 0.000 1.089 53 F CA -0.256 57.833 58.000 0.149 0.000 0.915 53 F CB 2.571 41.669 39.000 0.163 0.000 1.186 53 F HN 0.362 nan 8.300 nan 0.000 0.456 54 G N 1.127 110.059 108.800 0.221 0.000 2.606 54 G HA2 0.341 4.301 3.960 -0.000 0.000 0.300 54 G HA3 0.341 4.301 3.960 -0.000 0.000 0.300 54 G C -2.014 172.984 174.900 0.163 0.000 1.360 54 G CA -1.006 44.249 45.100 0.258 0.000 0.783 54 G HN 0.359 nan 8.290 nan 0.000 0.484 55 N N 1.122 119.947 118.700 0.208 0.000 2.558 55 N HA 0.381 5.121 4.740 -0.000 0.000 0.242 55 N C 0.198 175.783 175.510 0.125 0.000 0.979 55 N CA -0.292 52.831 53.050 0.122 0.000 0.931 55 N CB 1.657 40.204 38.487 0.099 0.000 1.122 55 N HN 0.599 nan 8.380 nan 0.000 0.508 56 S N 2.267 118.001 115.700 0.057 0.000 2.563 56 S HA -0.092 4.378 4.470 -0.000 0.000 0.294 56 S C 0.786 175.412 174.600 0.044 0.000 1.279 56 S CA 0.267 58.484 58.200 0.029 0.000 1.069 56 S CB 0.207 63.373 63.200 -0.056 0.000 0.828 56 S HN 0.492 nan 8.310 nan 0.000 0.497 57 Q N 2.434 122.263 119.800 0.048 0.000 2.436 57 Q HA -0.258 4.082 4.340 -0.000 0.000 0.264 57 Q C 1.085 177.102 176.000 0.030 0.000 1.093 57 Q CA 1.390 57.212 55.803 0.032 0.000 0.994 57 Q CB -2.487 26.265 28.738 0.024 0.000 1.434 57 Q HN 1.904 nan 8.270 nan 0.000 0.520 58 G N -0.586 108.239 108.800 0.042 0.000 2.162 58 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 58 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 58 G C 0.031 174.953 174.900 0.037 0.000 0.976 58 G CA 0.783 45.905 45.100 0.036 0.000 0.655 58 G HN 0.332 nan 8.290 nan 0.000 0.533 59 K N 1.026 121.448 120.400 0.037 0.000 2.185 59 K HA 0.495 4.815 4.320 -0.000 0.000 0.269 59 K C 0.000 176.617 176.600 0.028 0.000 0.987 59 K CA -0.382 55.921 56.287 0.028 0.000 0.865 59 K CB 1.230 33.742 32.500 0.020 0.000 1.090 59 K HN 0.087 nan 8.250 nan 0.000 0.450 60 T N 1.533 116.101 114.554 0.023 0.000 2.814 60 T HA -0.007 4.343 4.350 -0.000 0.000 0.297 60 T C 0.350 175.038 174.700 -0.020 0.000 0.956 60 T CA -0.119 61.989 62.100 0.014 0.000 1.123 60 T CB 0.956 69.839 68.868 0.025 0.000 0.902 60 T HN 0.501 nan 8.240 nan 0.000 0.528 61 S N 2.935 118.615 115.700 -0.034 0.000 2.596 61 S HA -0.049 4.421 4.470 -0.000 0.000 0.298 61 S C 1.294 175.757 174.600 -0.228 0.000 1.255 61 S CA -0.365 57.788 58.200 -0.078 0.000 1.083 61 S CB 0.260 63.452 63.200 -0.013 0.000 0.837 61 S HN 0.557 nan 8.310 nan 0.000 0.499 62 Q N 3.642 123.294 119.800 -0.248 0.000 2.403 62 Q HA 0.028 4.368 4.340 -0.000 0.000 0.203 62 Q C 1.738 177.374 176.000 -0.606 0.000 0.932 62 Q CA 0.646 56.209 55.803 -0.400 0.000 0.945 62 Q CB -0.202 28.441 28.738 -0.158 0.000 1.045 62 Q HN 0.791 nan 8.270 nan 0.000 0.511 63 T N -1.222 113.023 114.554 -0.515 0.000 2.852 63 T HA -0.053 4.297 4.350 -0.000 0.000 0.256 63 T C 1.130 175.352 174.700 -0.797 0.000 1.038 63 T CA 0.749 62.454 62.100 -0.659 0.000 1.141 63 T CB -0.125 68.313 68.868 -0.717 0.000 0.869 63 T HN 0.409 nan 8.240 nan 0.000 0.439 64 W N 0.003 121.052 121.300 -0.419 0.000 2.907 64 W HA 0.289 4.949 4.660 -0.000 0.000 0.271 64 W C 0.394 176.711 176.519 -0.338 0.000 1.253 64 W CA -0.412 56.739 57.345 -0.324 0.000 1.501 64 W CB -0.025 29.173 29.460 -0.438 0.000 1.047 64 W HN 0.387 nan 8.180 nan 0.000 0.610 65 H N -0.501 118.472 119.070 -0.161 0.000 2.770 65 H HA -0.047 4.508 4.556 -0.000 0.000 0.309 65 H C 0.418 175.583 175.328 -0.272 0.000 1.206 65 H CA 0.688 56.496 56.048 -0.401 0.000 1.147 65 H CB -1.495 27.591 29.762 -1.127 0.000 1.422 65 H HN 0.271 nan 8.280 nan 0.000 0.420 66 G N -1.865 106.922 108.800 -0.023 0.000 2.430 66 G HA2 0.501 4.461 3.960 -0.000 0.000 0.300 66 G HA3 0.501 4.461 3.960 -0.000 0.000 0.300 66 G C -0.023 174.894 174.900 0.029 0.000 1.330 66 G CA -0.358 44.758 45.100 0.028 0.000 0.813 66 G HN 0.515 nan 8.290 nan 0.000 0.487 67 G N -0.599 108.255 108.800 0.091 0.000 2.432 67 G HA2 0.543 4.503 3.960 -0.000 0.000 0.239 67 G HA3 0.543 4.503 3.960 -0.000 0.000 0.239 67 G C 0.338 175.346 174.900 0.179 0.000 1.291 67 G CA 0.328 45.525 45.100 0.163 0.000 0.863 67 G HN 1.207 nan 8.290 nan 0.000 0.560 68 I N -0.333 120.313 120.570 0.127 0.000 2.750 68 I HA 0.789 4.959 4.170 -0.000 0.000 0.308 68 I C 0.513 176.794 176.117 0.273 0.000 1.016 68 I CA -1.431 59.916 61.300 0.079 0.000 1.098 68 I CB 2.094 40.014 38.000 -0.132 0.000 1.279 68 I HN 0.553 nan 8.210 nan 0.000 0.454 69 A N 2.801 125.849 122.820 0.379 0.000 2.477 69 A HA 0.560 4.879 4.320 -0.000 0.000 0.246 69 A C 0.129 177.851 177.584 0.231 0.000 1.078 69 A CA 0.204 52.264 52.037 0.037 0.000 0.770 69 A CB 0.221 19.286 19.000 0.109 0.000 1.011 69 A HN 0.879 nan 8.150 nan 0.000 0.494 70 T N 0.824 115.400 114.554 0.037 0.000 2.787 70 T HA 0.664 5.014 4.350 -0.000 0.000 0.297 70 T C -0.942 173.705 174.700 -0.088 0.000 1.221 70 T CA -0.139 62.036 62.100 0.126 0.000 1.006 70 T CB 0.774 69.508 68.868 -0.224 0.000 1.328 70 T HN 1.118 nan 8.240 nan 0.000 0.509 71 I N 0.554 121.088 120.570 -0.060 0.000 2.865 71 I HA 0.935 5.105 4.170 -0.000 0.000 0.302 71 I C -1.434 174.836 176.117 0.254 0.000 1.140 71 I CA -1.383 59.870 61.300 -0.077 0.000 1.021 71 I CB 2.192 40.005 38.000 -0.310 0.000 1.233 71 I HN 0.695 nan 8.210 nan 0.000 0.427 72 F N 0.825 120.864 119.950 0.149 0.000 2.645 72 F HA 0.619 5.146 4.527 -0.000 0.000 0.310 72 F C -0.913 174.729 175.800 -0.264 0.000 1.102 72 F CA -1.066 56.952 58.000 0.031 0.000 0.952 72 F CB 1.224 40.255 39.000 0.051 0.000 1.326 72 F HN 0.545 nan 8.300 nan 0.000 0.456 73 Q N 1.360 120.932 119.800 -0.380 0.000 2.313 73 Q HA 0.459 4.799 4.340 -0.000 0.000 0.266 73 Q C -0.549 175.325 176.000 -0.211 0.000 0.989 73 Q CA 0.003 55.383 55.803 -0.704 0.000 0.890 73 Q CB 1.166 29.526 28.738 -0.629 0.000 1.200 73 Q HN 0.710 nan 8.270 nan 0.000 0.396 74 S N 3.355 118.897 115.700 -0.262 0.000 2.382 74 S HA 0.317 4.787 4.470 -0.000 0.000 0.228 74 S C -2.785 171.759 174.600 -0.094 0.000 0.996 74 S CA -1.337 56.805 58.200 -0.097 0.000 1.094 74 S CB 0.692 63.815 63.200 -0.127 0.000 1.209 74 S HN 0.250 nan 8.310 nan 0.000 0.420 75 P HA 0.277 nan 4.420 nan 0.000 0.262 75 P C 1.103 178.389 177.300 -0.022 0.000 1.182 75 P CA 1.727 64.800 63.100 -0.044 0.000 0.761 75 P CB 0.424 32.105 31.700 -0.031 0.000 0.795 76 G N 1.752 110.542 108.800 -0.017 0.000 2.217 76 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.246 76 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.246 76 G C 0.072 174.977 174.900 0.008 0.000 0.990 76 G CA -0.213 44.887 45.100 0.000 0.000 0.627 76 G HN 0.517 nan 8.290 nan 0.000 0.522 77 D N 1.146 121.541 120.400 -0.008 0.000 2.332 77 D HA 0.560 5.200 4.640 -0.000 0.000 0.252 77 D C 0.495 176.798 176.300 0.007 0.000 1.050 77 D CA 0.333 54.334 54.000 0.001 0.000 0.970 77 D CB 1.251 42.024 40.800 -0.046 0.000 1.141 77 D HN 0.715 nan 8.370 nan 0.000 0.485 78 E N -1.337 118.888 120.200 0.042 0.000 2.416 78 E HA 0.615 4.965 4.350 -0.000 0.000 0.273 78 E C -1.605 175.026 176.600 0.052 0.000 0.935 78 E CA -0.958 55.439 56.400 -0.004 0.000 0.784 78 E CB 1.846 31.516 29.700 -0.050 0.000 1.301 78 E HN 0.048 nan 8.360 nan 0.000 0.454 79 V N 1.568 121.429 119.914 -0.088 0.000 2.525 79 V HA 0.311 4.431 4.120 -0.000 0.000 0.299 79 V C -1.324 174.605 176.094 -0.275 0.000 1.034 79 V CA -0.696 61.586 62.300 -0.030 0.000 0.863 79 V CB 1.018 32.832 31.823 -0.015 0.000 0.999 79 V HN 0.662 nan 8.190 nan 0.000 0.423 80 W N 2.818 123.711 121.300 -0.679 0.000 2.381 80 W HA 0.770 5.430 4.660 0.000 0.000 0.329 80 W C 0.710 177.053 176.519 -0.293 0.000 1.157 80 W CA 0.302 57.310 57.345 -0.561 0.000 1.240 80 W CB 1.846 30.719 29.460 -0.978 0.000 1.199 80 W HN 0.805 nan 8.180 nan 0.000 0.579 81 G N -0.124 108.745 108.800 0.115 0.000 2.682 81 G HA2 0.590 4.550 3.960 -0.000 0.000 0.303 81 G HA3 0.590 4.550 3.960 -0.000 0.000 0.303 81 G C -2.165 172.643 174.900 -0.154 0.000 1.341 81 G CA -0.826 44.101 45.100 -0.288 0.000 0.784 81 G HN 0.257 nan 8.290 nan 0.000 0.497 82 V N 0.173 119.883 119.914 -0.340 0.000 2.459 82 V HA 0.525 4.645 4.120 -0.000 0.000 0.295 82 V C -0.074 175.738 176.094 -0.471 0.000 1.029 82 V CA -0.685 61.396 62.300 -0.366 0.000 0.874 82 V CB 1.568 33.142 31.823 -0.414 0.000 0.985 82 V HN 0.552 nan 8.190 nan 0.000 0.438 83 V N 4.173 123.834 119.914 -0.420 0.000 2.432 83 V HA 0.357 4.477 4.120 -0.000 0.000 0.275 83 V C -0.664 175.148 176.094 -0.471 0.000 1.043 83 V CA -0.413 61.726 62.300 -0.267 0.000 0.925 83 V CB 1.020 32.823 31.823 -0.032 0.000 0.985 83 V HN 0.875 nan 8.190 nan 0.000 0.466 84 W N 3.730 124.969 121.300 -0.100 0.000 2.606 84 W HA 0.580 5.240 4.660 -0.000 0.000 0.332 84 W C 0.176 176.623 176.519 -0.119 0.000 1.052 84 W CA -0.703 56.619 57.345 -0.039 0.000 1.223 84 W CB 1.344 30.852 29.460 0.080 0.000 1.383 84 W HN 0.331 nan 8.180 nan 0.000 0.524 85 K N 3.635 124.110 120.400 0.124 0.000 2.156 85 K HA 0.664 4.984 4.320 -0.000 0.000 0.271 85 K C -0.581 175.958 176.600 -0.102 0.000 0.995 85 K CA -0.257 55.974 56.287 -0.093 0.000 0.890 85 K CB 0.643 33.118 32.500 -0.041 0.000 1.073 85 K HN 0.539 nan 8.250 nan 0.000 0.454 86 M N 2.620 121.996 119.600 -0.373 0.000 2.484 86 M HA 0.284 4.764 4.480 -0.000 0.000 0.289 86 M C -0.994 175.138 176.300 -0.279 0.000 1.206 86 M CA -1.119 53.944 55.300 -0.394 0.000 0.892 86 M CB 1.994 34.157 32.600 -0.728 0.000 1.712 86 M HN 0.537 nan 8.290 nan 0.000 0.462 87 N N 1.702 120.380 118.700 -0.037 0.000 2.518 87 N HA 0.126 4.866 4.740 -0.000 0.000 0.266 87 N C 0.356 176.036 175.510 0.283 0.000 1.196 87 N CA 0.043 53.147 53.050 0.090 0.000 0.947 87 N CB 1.247 39.776 38.487 0.070 0.000 1.098 87 N HN 0.601 nan 8.380 nan 0.000 0.450 88 K N 0.542 121.120 120.400 0.296 0.000 2.281 88 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 88 K C 1.631 178.312 176.600 0.136 0.000 1.046 88 K CA 1.185 57.633 56.287 0.269 0.000 0.938 88 K CB 0.011 32.594 32.500 0.138 0.000 0.737 88 K HN 0.615 nan 8.250 nan 0.000 0.458 89 S N 0.218 115.986 115.700 0.114 0.000 2.474 89 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 89 S C 1.076 175.720 174.600 0.073 0.000 0.997 89 S CA 1.157 59.398 58.200 0.067 0.000 0.949 89 S CB -0.320 62.910 63.200 0.051 0.000 0.766 89 S HN 0.352 nan 8.310 nan 0.000 0.517 90 N N 0.788 119.574 118.700 0.143 0.000 2.336 90 N HA 0.351 5.091 4.740 -0.000 0.000 0.189 90 N C 1.210 176.790 175.510 0.117 0.000 1.113 90 N CA -0.011 53.120 53.050 0.135 0.000 0.858 90 N CB -0.123 38.460 38.487 0.160 0.000 0.970 90 N HN 0.275 nan 8.380 nan 0.000 0.471 91 L N 0.596 121.833 121.223 0.024 0.000 2.012 91 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 91 L C 1.897 178.717 176.870 -0.083 0.000 1.073 91 L CA 1.078 55.812 54.840 -0.178 0.000 0.748 91 L CB -0.287 41.584 42.059 -0.313 0.000 0.891 91 L HN 0.289 nan 8.230 nan 0.000 0.431 92 N N -0.800 117.871 118.700 -0.048 0.000 2.084 92 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 92 N C 2.064 177.557 175.510 -0.027 0.000 1.030 92 N CA 1.651 54.683 53.050 -0.031 0.000 0.849 92 N CB -0.408 38.066 38.487 -0.023 0.000 1.012 92 N HN 0.206 nan 8.380 nan 0.000 0.423 93 S N 0.748 116.435 115.700 -0.022 0.000 2.359 93 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 93 S C 1.925 176.487 174.600 -0.064 0.000 1.035 93 S CA 0.838 59.018 58.200 -0.035 0.000 1.018 93 S CB -0.378 62.809 63.200 -0.023 0.000 0.876 93 S HN 0.230 nan 8.310 nan 0.000 0.448 94 L N 1.796 122.987 121.223 -0.053 0.000 2.083 94 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 94 L C 1.763 178.529 176.870 -0.173 0.000 1.083 94 L CA 2.126 56.896 54.840 -0.117 0.000 0.752 94 L CB -0.836 41.200 42.059 -0.039 0.000 0.899 94 L HN 0.224 nan 8.230 nan 0.000 0.433 95 D N -0.637 119.737 120.400 -0.043 0.000 2.117 95 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 95 D C 2.083 178.330 176.300 -0.088 0.000 0.987 95 D CA 1.037 55.031 54.000 -0.010 0.000 0.829 95 D CB -0.117 40.724 40.800 0.067 0.000 0.961 95 D HN 0.396 nan 8.370 nan 0.000 0.460 96 E N 0.895 121.052 120.200 -0.073 0.000 2.038 96 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 96 E C 1.942 178.477 176.600 -0.108 0.000 1.000 96 E CA 1.175 57.534 56.400 -0.069 0.000 0.803 96 E CB -0.041 29.628 29.700 -0.051 0.000 0.750 96 E HN 0.372 nan 8.360 nan 0.000 0.448 97 Q N -0.290 119.418 119.800 -0.152 0.000 2.112 97 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 97 Q C 2.016 177.872 176.000 -0.240 0.000 0.987 97 Q CA 1.865 57.560 55.803 -0.180 0.000 0.858 97 Q CB -0.222 28.392 28.738 -0.206 0.000 0.905 97 Q HN 0.310 nan 8.270 nan 0.000 0.420 98 A N -0.157 122.425 122.820 -0.397 0.000 2.206 98 A HA 0.232 4.552 4.320 -0.000 0.000 0.211 98 A C 1.419 178.912 177.584 -0.152 0.000 1.158 98 A CA 0.774 52.495 52.037 -0.528 0.000 0.761 98 A CB -0.407 17.888 19.000 -1.175 0.000 0.801 98 A HN 0.481 nan 8.150 nan 0.000 0.473 99 G N -1.224 107.535 108.800 -0.067 0.000 2.212 99 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.255 99 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.255 99 G C 0.773 175.723 174.900 0.084 0.000 1.062 99 G CA 0.370 45.493 45.100 0.037 0.000 0.815 99 G HN 0.567 nan 8.290 nan 0.000 0.497 100 V N 0.521 120.475 119.914 0.067 0.000 2.261 100 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 100 V C 2.908 179.049 176.094 0.079 0.000 1.047 100 V CA 2.553 64.919 62.300 0.112 0.000 1.015 100 V CB -0.346 31.554 31.823 0.128 0.000 0.642 100 V HN 0.510 nan 8.190 nan 0.000 0.446 101 K N 0.985 121.414 120.400 0.049 0.000 2.209 101 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 101 K C 2.026 178.648 176.600 0.035 0.000 1.048 101 K CA 1.677 57.986 56.287 0.036 0.000 0.940 101 K CB -0.445 32.067 32.500 0.021 0.000 0.729 101 K HN 0.674 nan 8.250 nan 0.000 0.451 102 S N -0.684 115.039 115.700 0.039 0.000 2.634 102 S HA 0.219 4.689 4.470 -0.000 0.000 0.221 102 S C 1.221 175.847 174.600 0.044 0.000 0.952 102 S CA 0.274 58.495 58.200 0.035 0.000 0.930 102 S CB 0.270 63.487 63.200 0.028 0.000 0.780 102 S HN 0.397 nan 8.310 nan 0.000 0.498 103 G N 1.387 110.222 108.800 0.058 0.000 2.162 103 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.260 103 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.260 103 G C 0.518 175.454 174.900 0.060 0.000 0.976 103 G CA 0.566 45.702 45.100 0.060 0.000 0.655 103 G HN 0.505 nan 8.290 nan 0.000 0.533 104 M N -1.418 118.231 119.600 0.082 0.000 2.077 104 M HA 0.232 4.712 4.480 -0.000 0.000 0.261 104 M C 0.676 176.955 176.300 -0.034 0.000 1.070 104 M CA 1.580 56.918 55.300 0.062 0.000 1.125 104 M CB 0.132 32.834 32.600 0.170 0.000 1.339 104 M HN 0.273 nan 8.290 nan 0.000 0.409 105 Y N -1.977 118.373 120.300 0.083 0.000 2.576 105 Y HA 0.533 5.083 4.550 -0.000 0.000 0.346 105 Y C -0.680 175.326 175.900 0.178 0.000 1.018 105 Y CA -1.232 56.955 58.100 0.145 0.000 1.050 105 Y CB 1.533 40.096 38.460 0.171 0.000 1.280 105 Y HN -0.265 nan 8.280 nan 0.000 0.474 106 V N 2.484 122.614 119.914 0.360 0.000 2.612 106 V HA 0.508 4.628 4.120 -0.000 0.000 0.301 106 V C -0.710 175.564 176.094 0.300 0.000 1.046 106 V CA -0.796 61.665 62.300 0.268 0.000 0.946 106 V CB 1.719 33.645 31.823 0.173 0.000 1.003 106 V HN 0.576 nan 8.190 nan 0.000 0.459 107 V N 7.388 127.411 119.914 0.183 0.000 2.572 107 V HA 0.251 4.371 4.120 -0.000 0.000 0.291 107 V C 0.322 176.396 176.094 -0.033 0.000 1.039 107 V CA 0.368 62.652 62.300 -0.026 0.000 1.055 107 V CB 0.723 32.510 31.823 -0.060 0.000 0.969 107 V HN 0.743 nan 8.190 nan 0.000 0.482 108 I N 1.472 121.982 120.570 -0.101 0.000 3.067 108 I HA 0.785 4.955 4.170 -0.000 0.000 0.312 108 I C -0.455 175.624 176.117 -0.064 0.000 1.073 108 I CA -0.898 60.386 61.300 -0.026 0.000 1.016 108 I CB 2.264 40.298 38.000 0.056 0.000 1.227 108 I HN 0.606 nan 8.210 nan 0.000 0.456 109 E N 2.836 123.015 120.200 -0.033 0.000 2.176 109 E HA 0.627 4.977 4.350 -0.000 0.000 0.267 109 E C -1.506 175.055 176.600 -0.064 0.000 0.893 109 E CA -0.817 55.555 56.400 -0.047 0.000 0.761 109 E CB 2.266 31.944 29.700 -0.036 0.000 1.133 109 E HN 0.674 nan 8.360 nan 0.000 0.409 110 V N 0.777 120.618 119.914 -0.121 0.000 2.962 110 V HA 0.615 4.735 4.120 -0.000 0.000 0.313 110 V C -0.882 175.078 176.094 -0.222 0.000 1.099 110 V CA -1.114 61.060 62.300 -0.210 0.000 0.971 110 V CB 1.839 33.414 31.823 -0.413 0.000 1.028 110 V HN 0.586 nan 8.190 nan 0.000 0.430 111 K N 2.232 122.498 120.400 -0.223 0.000 2.293 111 K HA 0.713 5.033 4.320 -0.000 0.000 0.267 111 K C -0.600 175.812 176.600 -0.312 0.000 1.010 111 K CA -0.557 55.603 56.287 -0.212 0.000 0.875 111 K CB 1.855 34.276 32.500 -0.132 0.000 1.106 111 K HN 0.899 nan 8.250 nan 0.000 0.450 112 V N -0.565 119.137 119.914 -0.354 0.000 2.769 112 V HA 0.869 4.989 4.120 -0.000 0.000 0.312 112 V C -0.486 175.432 176.094 -0.293 0.000 1.058 112 V CA -1.044 60.984 62.300 -0.454 0.000 0.952 112 V CB 1.697 33.110 31.823 -0.685 0.000 1.019 112 V HN 0.725 nan 8.190 nan 0.000 0.445 113 A N 2.429 125.065 122.820 -0.307 0.000 2.303 113 A HA 0.790 5.110 4.320 -0.000 0.000 0.320 113 A C 0.426 177.906 177.584 -0.173 0.000 1.192 113 A CA 0.028 51.941 52.037 -0.207 0.000 0.821 113 A CB 0.816 19.700 19.000 -0.195 0.000 1.188 113 A HN 1.570 nan 8.150 nan 0.000 0.492 114 T N 0.227 114.733 114.554 -0.080 0.000 2.766 114 T HA 0.158 4.508 4.350 -0.000 0.000 0.295 114 T C 0.839 175.558 174.700 0.032 0.000 1.024 114 T CA -0.001 62.091 62.100 -0.014 0.000 1.018 114 T CB 0.424 69.282 68.868 -0.016 0.000 1.002 114 T HN 0.637 nan 8.240 nan 0.000 0.532 115 Q N -0.209 119.652 119.800 0.101 0.000 2.364 115 Q HA -0.068 4.272 4.340 -0.000 0.000 0.207 115 Q C 1.304 177.340 176.000 0.060 0.000 0.970 115 Q CA 1.133 57.013 55.803 0.128 0.000 0.888 115 Q CB -0.020 28.796 28.738 0.130 0.000 0.951 115 Q HN 0.711 nan 8.270 nan 0.000 0.469 116 E N -0.886 119.330 120.200 0.027 0.000 2.463 116 E HA 0.102 4.452 4.350 -0.000 0.000 0.193 116 E C 0.711 177.311 176.600 0.000 0.000 1.041 116 E CA 0.438 56.844 56.400 0.009 0.000 0.879 116 E CB 0.603 30.301 29.700 -0.003 0.000 0.997 116 E HN 0.421 nan 8.360 nan 0.000 0.478 117 G N 1.142 109.940 108.800 -0.003 0.000 2.143 117 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.249 117 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.249 117 G C 0.016 174.900 174.900 -0.026 0.000 0.981 117 G CA 0.119 45.208 45.100 -0.018 0.000 0.665 117 G HN 0.228 nan 8.290 nan 0.000 0.528 118 K N 0.646 121.032 120.400 -0.024 0.000 2.322 118 K HA 0.401 4.721 4.320 -0.000 0.000 0.283 118 K C 0.310 176.888 176.600 -0.036 0.000 1.042 118 K CA -0.238 56.035 56.287 -0.022 0.000 0.958 118 K CB 1.132 33.626 32.500 -0.010 0.000 0.984 118 K HN 0.396 nan 8.250 nan 0.000 0.473 119 E N 3.768 123.945 120.200 -0.039 0.000 2.227 119 E HA 0.192 4.542 4.350 -0.000 0.000 0.282 119 E C -0.809 175.764 176.600 -0.046 0.000 1.015 119 E CA -0.642 55.721 56.400 -0.061 0.000 0.823 119 E CB 0.681 30.343 29.700 -0.064 0.000 1.081 119 E HN 0.306 nan 8.360 nan 0.000 0.396 120 I N 3.652 124.179 120.570 -0.071 0.000 2.436 120 I HA 0.190 4.360 4.170 -0.000 0.000 0.289 120 I C -0.160 175.898 176.117 -0.100 0.000 1.010 120 I CA -0.667 60.601 61.300 -0.053 0.000 1.098 120 I CB 1.571 39.567 38.000 -0.007 0.000 1.266 120 I HN 0.464 nan 8.210 nan 0.000 0.434 121 T N 5.382 119.887 114.554 -0.081 0.000 2.743 121 T HA 0.473 4.823 4.350 -0.000 0.000 0.293 121 T C -0.135 174.524 174.700 -0.068 0.000 0.945 121 T CA -0.142 61.909 62.100 -0.081 0.000 1.030 121 T CB 0.384 69.219 68.868 -0.055 0.000 0.912 121 T HN 0.613 nan 8.240 nan 0.000 0.483 122 C N 2.853 122.112 119.300 -0.067 0.000 2.802 122 C HA 0.646 5.106 4.460 -0.000 0.000 0.307 122 C C 0.403 175.415 174.990 0.037 0.000 1.222 122 C CA -1.288 57.733 59.018 0.004 0.000 1.580 122 C CB 1.737 29.488 27.740 0.019 0.000 2.119 122 C HN 0.911 nan 8.230 nan 0.000 0.479 123 R N 1.260 121.842 120.500 0.138 0.000 2.410 123 R HA 0.633 4.973 4.340 -0.000 0.000 0.288 123 R C -0.049 176.334 176.300 0.138 0.000 1.051 123 R CA 0.405 56.552 56.100 0.079 0.000 1.021 123 R CB 0.982 31.340 30.300 0.097 0.000 1.032 123 R HN 0.919 nan 8.270 nan 0.000 0.481 124 S N 1.888 117.550 115.700 -0.062 0.000 2.843 124 S HA 0.573 5.043 4.470 -0.000 0.000 0.301 124 S C -2.019 172.383 174.600 -0.331 0.000 1.206 124 S CA -0.635 57.592 58.200 0.046 0.000 0.875 124 S CB 0.812 64.179 63.200 0.279 0.000 1.248 124 S HN 0.497 nan 8.310 nan 0.000 0.555 125 Y N 0.538 121.034 120.300 0.326 0.000 2.534 125 Y HA 0.708 5.258 4.550 -0.000 0.000 0.345 125 Y C -0.772 175.431 175.900 0.506 0.000 1.031 125 Y CA -1.034 57.254 58.100 0.312 0.000 1.022 125 Y CB 1.773 40.296 38.460 0.106 0.000 1.292 125 Y HN 0.704 nan 8.280 nan 0.000 0.459 126 L N -0.535 121.091 121.223 0.671 0.000 2.540 126 L HA 0.729 5.069 4.340 -0.000 0.000 0.256 126 L C -1.230 175.817 176.870 0.295 0.000 1.001 126 L CA -1.595 53.572 54.840 0.546 0.000 0.843 126 L CB 1.619 43.897 42.059 0.365 0.000 1.436 126 L HN 0.562 nan 8.230 nan 0.000 0.410 127 M N 0.909 120.493 119.600 -0.028 0.000 2.274 127 M HA 0.436 4.916 4.480 -0.000 0.000 0.344 127 M C 0.698 177.060 176.300 0.104 0.000 1.161 127 M CA 0.086 55.281 55.300 -0.175 0.000 1.126 127 M CB 1.661 34.000 32.600 -0.436 0.000 1.522 127 M HN 0.951 nan 8.290 nan 0.000 0.461 128 T N -2.735 111.888 114.554 0.115 0.000 2.971 128 T HA 0.167 4.517 4.350 -0.000 0.000 0.252 128 T C 0.318 175.090 174.700 0.120 0.000 1.022 128 T CA -0.069 62.111 62.100 0.134 0.000 0.980 128 T CB 0.152 69.077 68.868 0.095 0.000 1.044 128 T HN 0.581 nan 8.240 nan 0.000 0.501 129 N N 1.181 119.961 118.700 0.132 0.000 2.607 129 N HA 0.366 5.106 4.740 -0.000 0.000 0.271 129 N C -1.734 173.857 175.510 0.135 0.000 1.142 129 N CA -0.764 52.329 53.050 0.071 0.000 0.810 129 N CB 1.242 39.749 38.487 0.033 0.000 1.306 129 N HN 0.602 nan 8.380 nan 0.000 0.536 130 Y N -0.276 119.997 120.300 -0.044 0.000 2.638 130 Y HA 0.611 5.161 4.550 -0.000 0.000 0.335 130 Y C -1.262 174.624 175.900 -0.023 0.000 1.155 130 Y CA -1.056 57.022 58.100 -0.037 0.000 1.046 130 Y CB 0.970 39.402 38.460 -0.047 0.000 1.303 130 Y HN 0.107 nan 8.280 nan 0.000 0.460 131 E N 1.335 121.547 120.200 0.019 0.000 2.158 131 E HA 0.354 4.704 4.350 -0.000 0.000 0.271 131 E C -0.981 175.707 176.600 0.146 0.000 0.911 131 E CA -1.119 55.255 56.400 -0.044 0.000 0.767 131 E CB 2.022 31.723 29.700 0.002 0.000 1.120 131 E HN 0.616 nan 8.360 nan 0.000 0.405 132 S N 2.172 117.926 115.700 0.091 0.000 2.537 132 S HA 0.353 4.823 4.470 -0.000 0.000 0.286 132 S C -0.544 174.180 174.600 0.207 0.000 1.299 132 S CA -0.173 58.188 58.200 0.269 0.000 1.067 132 S CB 0.148 63.465 63.200 0.195 0.000 0.864 132 S HN 0.583 nan 8.310 nan 0.000 0.494 133 A N 6.299 129.266 122.820 0.246 0.000 2.517 133 A HA 0.714 5.034 4.320 -0.000 0.000 0.297 133 A C -3.030 174.670 177.584 0.193 0.000 1.050 133 A CA -1.556 50.589 52.037 0.180 0.000 0.694 133 A CB 1.291 20.377 19.000 0.143 0.000 1.277 133 A HN 0.618 nan 8.150 nan 0.000 0.400 134 P HA 0.261 nan 4.420 nan 0.000 0.267 134 P C -2.641 174.675 177.300 0.028 0.000 1.200 134 P CA -0.697 62.439 63.100 0.060 0.000 0.772 134 P CB -0.165 31.557 31.700 0.036 0.000 0.855 135 P HA 0.059 nan 4.420 nan 0.000 0.276 135 P C -0.136 177.184 177.300 0.033 0.000 1.244 135 P CA -0.192 62.879 63.100 -0.049 0.000 0.801 135 P CB 0.525 32.036 31.700 -0.316 0.000 1.006 136 S N 1.021 116.803 115.700 0.135 0.000 2.603 136 S HA 0.227 4.697 4.470 -0.000 0.000 0.268 136 S C -1.724 172.991 174.600 0.192 0.000 1.317 136 S CA -0.886 57.436 58.200 0.204 0.000 1.012 136 S CB -0.264 63.101 63.200 0.274 0.000 0.926 136 S HN 0.260 nan 8.310 nan 0.000 0.539 137 P HA -0.128 nan 4.420 nan 0.000 0.216 137 P C 1.321 178.717 177.300 0.160 0.000 1.153 137 P CA 1.363 64.543 63.100 0.134 0.000 0.858 137 P CB -0.019 31.758 31.700 0.128 0.000 0.789 138 Q N -2.154 117.806 119.800 0.265 0.000 2.079 138 Q HA -0.186 4.154 4.340 -0.000 0.000 0.200 138 Q C 2.145 178.343 176.000 0.330 0.000 0.974 138 Q CA 1.301 57.291 55.803 0.312 0.000 0.840 138 Q CB -1.273 27.712 28.738 0.413 0.000 0.898 138 Q HN 0.257 nan 8.270 nan 0.000 0.430 139 Y N 1.652 122.055 120.300 0.172 0.000 2.128 139 Y HA -0.270 4.280 4.550 -0.000 0.000 0.284 139 Y C 2.165 177.945 175.900 -0.201 0.000 1.154 139 Y CA 1.787 59.741 58.100 -0.243 0.000 1.149 139 Y CB -0.157 38.105 38.460 -0.330 0.000 0.976 139 Y HN 0.002 nan 8.280 nan 0.000 0.505 140 K N 0.092 120.418 120.400 -0.123 0.000 2.103 140 K HA -0.276 4.044 4.320 -0.000 0.000 0.207 140 K C 2.220 178.740 176.600 -0.133 0.000 1.048 140 K CA 1.897 58.067 56.287 -0.196 0.000 0.930 140 K CB -0.186 32.230 32.500 -0.140 0.000 0.716 140 K HN 0.139 nan 8.250 nan 0.000 0.444 141 K N 0.932 121.305 120.400 -0.045 0.000 2.057 141 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 141 K C 1.905 178.496 176.600 -0.015 0.000 1.050 141 K CA 1.075 57.358 56.287 -0.007 0.000 0.935 141 K CB -0.106 32.423 32.500 0.049 0.000 0.715 141 K HN 0.096 nan 8.250 nan 0.000 0.439 142 I N 1.018 121.573 120.570 -0.025 0.000 2.142 142 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 142 I C 2.273 178.336 176.117 -0.090 0.000 1.078 142 I CA 1.321 62.609 61.300 -0.019 0.000 1.343 142 I CB -0.859 37.162 38.000 0.035 0.000 1.046 142 I HN 0.177 nan 8.210 nan 0.000 0.405 143 I N 0.287 120.724 120.570 -0.222 0.000 2.151 143 I HA -0.409 3.761 4.170 -0.000 0.000 0.243 143 I C 2.961 179.040 176.117 -0.063 0.000 1.080 143 I CA 1.418 62.613 61.300 -0.175 0.000 1.339 143 I CB -0.411 37.432 38.000 -0.262 0.000 1.039 143 I HN 0.345 nan 8.210 nan 0.000 0.409 144 C N 0.706 119.968 119.300 -0.063 0.000 2.432 144 C HA -0.188 4.272 4.460 -0.000 0.000 0.277 144 C C 2.942 177.928 174.990 -0.007 0.000 1.249 144 C CA 1.067 60.068 59.018 -0.029 0.000 1.725 144 C CB -0.702 27.017 27.740 -0.035 0.000 2.028 144 C HN 0.426 nan 8.230 nan 0.000 0.477 145 M N 0.408 120.006 119.600 -0.003 0.000 2.159 145 M HA -0.038 4.442 4.480 -0.000 0.000 0.263 145 M C 2.249 178.563 176.300 0.025 0.000 1.063 145 M CA 2.020 57.328 55.300 0.014 0.000 1.110 145 M CB -0.730 31.886 32.600 0.026 0.000 1.374 145 M HN 0.615 nan 8.290 nan 0.000 0.411 146 G N -0.135 108.683 108.800 0.030 0.000 2.404 146 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.215 146 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.215 146 G C 1.641 176.577 174.900 0.061 0.000 1.174 146 G CA 0.902 46.038 45.100 0.060 0.000 0.780 146 G HN 0.530 nan 8.290 nan 0.000 0.537 147 A N 0.729 123.583 122.820 0.057 0.000 1.902 147 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 147 A C 2.213 179.817 177.584 0.034 0.000 1.181 147 A CA 2.213 54.294 52.037 0.072 0.000 0.623 147 A CB -0.453 18.613 19.000 0.110 0.000 0.818 147 A HN 0.411 nan 8.150 nan 0.000 0.443 148 K N -0.260 120.150 120.400 0.016 0.000 2.002 148 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 148 K C 2.136 178.726 176.600 -0.016 0.000 1.048 148 K CA 1.687 57.970 56.287 -0.006 0.000 0.930 148 K CB -0.276 32.220 32.500 -0.007 0.000 0.714 148 K HN 0.600 nan 8.250 nan 0.000 0.438 149 E N 0.356 120.552 120.200 -0.007 0.000 2.086 149 E HA -0.227 4.123 4.350 -0.000 0.000 0.200 149 E C 0.985 177.548 176.600 -0.062 0.000 1.012 149 E CA 1.494 57.881 56.400 -0.022 0.000 0.812 149 E CB -0.017 29.687 29.700 0.008 0.000 0.743 149 E HN 0.343 nan 8.360 nan 0.000 0.453 150 N N -0.340 118.337 118.700 -0.038 0.000 2.314 150 N HA 0.042 4.782 4.740 -0.000 0.000 0.200 150 N C 0.312 175.794 175.510 -0.046 0.000 1.135 150 N CA 0.838 53.843 53.050 -0.075 0.000 0.835 150 N CB 0.955 39.461 38.487 0.033 0.000 0.989 150 N HN 0.335 nan 8.380 nan 0.000 0.478 151 G N 1.281 110.049 108.800 -0.053 0.000 2.273 151 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.280 151 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.280 151 G C -0.008 174.851 174.900 -0.070 0.000 1.047 151 G CA -0.085 44.978 45.100 -0.061 0.000 0.869 151 G HN 0.176 nan 8.290 nan 0.000 0.502 152 L N 0.237 121.424 121.223 -0.059 0.000 2.473 152 L HA 0.390 4.730 4.340 -0.000 0.000 0.268 152 L C -1.300 175.417 176.870 -0.255 0.000 1.215 152 L CA -1.273 53.482 54.840 -0.142 0.000 0.823 152 L CB -0.023 42.023 42.059 -0.023 0.000 1.099 152 L HN -0.009 nan 8.230 nan 0.000 0.483 153 P HA -0.053 nan 4.420 nan 0.000 0.265 153 P C 0.835 178.007 177.300 -0.214 0.000 1.187 153 P CA -0.175 62.654 63.100 -0.452 0.000 0.766 153 P CB 0.436 31.671 31.700 -0.774 0.000 0.820 154 L N 2.417 123.554 121.223 -0.144 0.000 2.079 154 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 154 L C 1.766 178.600 176.870 -0.059 0.000 1.081 154 L CA 2.205 56.997 54.840 -0.081 0.000 0.752 154 L CB -0.969 41.050 42.059 -0.066 0.000 0.896 154 L HN 0.438 nan 8.230 nan 0.000 0.433 155 E N -1.166 118.996 120.200 -0.063 0.000 2.085 155 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 155 E C 1.931 178.538 176.600 0.011 0.000 0.994 155 E CA 1.306 57.694 56.400 -0.021 0.000 0.801 155 E CB -0.450 29.247 29.700 -0.005 0.000 0.743 155 E HN 0.443 nan 8.360 nan 0.000 0.453 156 Y N 1.398 121.611 120.300 -0.144 0.000 2.220 156 Y HA -0.157 4.393 4.550 -0.000 0.000 0.291 156 Y C 2.070 177.946 175.900 -0.040 0.000 1.129 156 Y CA 1.554 59.606 58.100 -0.080 0.000 1.161 156 Y CB -0.005 38.349 38.460 -0.177 0.000 0.997 156 Y HN 0.026 nan 8.280 nan 0.000 0.522 157 Q N -0.312 119.489 119.800 0.002 0.000 2.077 157 Q HA -0.305 4.035 4.340 -0.000 0.000 0.206 157 Q C 2.098 178.046 176.000 -0.086 0.000 0.989 157 Q CA 2.061 57.840 55.803 -0.040 0.000 0.853 157 Q CB -0.272 28.453 28.738 -0.021 0.000 0.907 157 Q HN 0.433 nan 8.270 nan 0.000 0.418 158 E N 1.246 121.402 120.200 -0.073 0.000 2.072 158 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 158 E C 1.652 178.198 176.600 -0.089 0.000 0.985 158 E CA 1.362 57.723 56.400 -0.065 0.000 0.801 158 E CB 0.021 29.695 29.700 -0.042 0.000 0.750 158 E HN 0.157 nan 8.360 nan 0.000 0.452 159 K N -0.080 120.241 120.400 -0.131 0.000 2.020 159 K HA -0.169 4.151 4.320 -0.000 0.000 0.212 159 K C 2.226 178.721 176.600 -0.175 0.000 1.050 159 K CA 1.869 58.060 56.287 -0.161 0.000 0.929 159 K CB -0.374 31.980 32.500 -0.243 0.000 0.714 159 K HN 0.212 nan 8.250 nan 0.000 0.443 160 L N 0.931 122.003 121.223 -0.252 0.000 2.042 160 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 160 L C 2.287 179.096 176.870 -0.101 0.000 1.076 160 L CA 1.413 56.156 54.840 -0.161 0.000 0.749 160 L CB -0.427 41.542 42.059 -0.148 0.000 0.893 160 L HN 0.140 nan 8.230 nan 0.000 0.432 161 K N 0.207 120.555 120.400 -0.087 0.000 2.209 161 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 161 K C 1.791 178.359 176.600 -0.054 0.000 1.048 161 K CA 1.292 57.542 56.287 -0.061 0.000 0.940 161 K CB -0.166 32.306 32.500 -0.047 0.000 0.729 161 K HN 0.309 nan 8.250 nan 0.000 0.451 162 A N 0.918 123.706 122.820 -0.054 0.000 2.307 162 A HA 0.165 4.485 4.320 -0.000 0.000 0.218 162 A C 0.544 178.107 177.584 -0.035 0.000 1.228 162 A CA -0.275 51.740 52.037 -0.037 0.000 0.857 162 A CB -0.203 18.780 19.000 -0.028 0.000 0.897 162 A HN 0.087 nan 8.150 nan 0.000 0.495 163 I N 1.112 121.648 120.570 -0.056 0.000 2.533 163 I HA 0.016 4.186 4.170 -0.000 0.000 0.284 163 I C 0.689 176.761 176.117 -0.076 0.000 1.109 163 I CA 0.014 61.273 61.300 -0.069 0.000 1.412 163 I CB 0.778 38.696 38.000 -0.136 0.000 1.396 163 I HN 0.313 nan 8.210 nan 0.000 0.543 164 E N 9.010 129.182 120.200 -0.047 0.000 2.265 164 E HA 0.170 4.520 4.350 -0.000 0.000 0.272 164 E C -2.168 174.400 176.600 -0.053 0.000 1.067 164 E CA -1.605 54.776 56.400 -0.031 0.000 0.900 164 E CB 0.669 30.368 29.700 -0.001 0.000 1.017 164 E HN 0.274 nan 8.360 nan 0.000 0.431 165 P HA 0.063 nan 4.420 nan 0.000 0.278 165 P C -0.803 176.507 177.300 0.017 0.000 1.258 165 P CA -0.594 62.487 63.100 -0.030 0.000 0.811 165 P CB 0.654 32.351 31.700 -0.004 0.000 1.063 166 N N 0.258 118.985 118.700 0.046 0.000 2.285 166 N HA -0.034 4.706 4.740 -0.000 0.000 0.262 166 N C 0.361 175.928 175.510 0.094 0.000 1.299 166 N CA -0.047 53.049 53.050 0.076 0.000 0.930 166 N CB -0.511 38.034 38.487 0.097 0.000 1.157 166 N HN 0.408 nan 8.380 nan 0.000 0.532 167 D N -2.551 117.911 120.400 0.103 0.000 2.491 167 D HA -0.044 4.596 4.640 -0.000 0.000 0.228 167 D C -0.426 175.946 176.300 0.121 0.000 1.183 167 D CA -0.525 53.528 54.000 0.089 0.000 0.827 167 D CB -0.974 39.860 40.800 0.057 0.000 0.989 167 D HN 0.489 nan 8.370 nan 0.000 0.494 168 Y N 2.616 122.939 120.300 0.038 0.000 2.729 168 Y HA 0.098 4.648 4.550 -0.000 0.000 0.331 168 Y C 1.206 177.123 175.900 0.027 0.000 1.208 168 Y CA 0.591 58.712 58.100 0.035 0.000 1.521 168 Y CB 0.751 39.255 38.460 0.072 0.000 1.233 168 Y HN 0.010 nan 8.280 nan 0.000 0.539 169 T N 1.710 116.002 114.554 -0.437 0.000 3.084 169 T HA 0.400 4.750 4.350 -0.000 0.000 0.270 169 T C 0.879 175.236 174.700 -0.571 0.000 1.008 169 T CA 0.052 61.925 62.100 -0.379 0.000 0.900 169 T CB -0.181 68.577 68.868 -0.184 0.000 1.084 169 T HN 0.702 nan 8.240 nan 0.000 0.538 170 G N 1.293 109.364 108.800 -1.215 0.000 2.546 170 G HA2 0.586 4.546 3.960 -0.000 0.000 0.239 170 G HA3 0.586 4.546 3.960 -0.000 0.000 0.239 170 G C -0.707 173.884 174.900 -0.516 0.000 1.476 170 G CA -0.893 43.685 45.100 -0.869 0.000 1.064 170 G HN 0.399 nan 8.290 nan 0.000 0.561 171 K N -1.026 119.323 120.400 -0.085 0.000 2.318 171 K HA 0.538 4.858 4.320 -0.000 0.000 0.249 171 K C -0.110 176.675 176.600 0.307 0.000 0.942 171 K CA -0.782 55.574 56.287 0.115 0.000 0.808 171 K CB 2.474 35.002 32.500 0.046 0.000 1.189 171 K HN 0.414 nan 8.250 nan 0.000 0.428 172 V N -1.515 118.550 119.914 0.253 0.000 3.438 172 V HA 0.490 4.610 4.120 -0.000 0.000 0.298 172 V C 0.320 176.441 176.094 0.044 0.000 1.148 172 V CA -0.900 61.498 62.300 0.163 0.000 0.994 172 V CB 1.298 33.173 31.823 0.087 0.000 1.236 172 V HN 0.893 nan 8.190 nan 0.000 0.455 173 S N -0.887 114.776 115.700 -0.063 0.000 2.573 173 S HA 0.108 4.578 4.470 -0.000 0.000 0.277 173 S C 0.777 175.360 174.600 -0.028 0.000 1.346 173 S CA 0.642 58.805 58.200 -0.063 0.000 1.034 173 S CB 0.247 63.371 63.200 -0.126 0.000 0.879 173 S HN 0.798 nan 8.310 nan 0.000 0.528 174 E N 1.730 121.921 120.200 -0.015 0.000 2.110 174 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 174 E C 1.980 178.581 176.600 0.001 0.000 0.988 174 E CA 1.798 58.197 56.400 -0.000 0.000 0.804 174 E CB -0.173 29.527 29.700 -0.000 0.000 0.745 174 E HN 0.898 nan 8.360 nan 0.000 0.458 175 E N 0.855 121.048 120.200 -0.012 0.000 2.058 175 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 175 E C 2.136 178.746 176.600 0.016 0.000 0.997 175 E CA 1.179 57.578 56.400 -0.002 0.000 0.801 175 E CB -0.310 29.381 29.700 -0.014 0.000 0.746 175 E HN 0.294 nan 8.360 nan 0.000 0.450 176 I N 1.380 121.951 120.570 0.002 0.000 2.202 176 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 176 I C 2.431 178.598 176.117 0.083 0.000 1.091 176 I CA 1.021 62.351 61.300 0.051 0.000 1.368 176 I CB -0.276 37.717 38.000 -0.011 0.000 1.058 176 I HN 0.030 nan 8.210 nan 0.000 0.410 177 E N 0.741 120.977 120.200 0.059 0.000 2.153 177 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 177 E C 1.629 178.262 176.600 0.055 0.000 0.988 177 E CA 1.193 57.633 56.400 0.067 0.000 0.811 177 E CB -0.245 29.487 29.700 0.053 0.000 0.746 177 E HN 0.476 nan 8.360 nan 0.000 0.466 178 D N 0.386 120.812 120.400 0.043 0.000 2.149 178 D HA -0.028 4.612 4.640 -0.000 0.000 0.201 178 D C 2.073 178.400 176.300 0.044 0.000 0.972 178 D CA 0.360 54.382 54.000 0.036 0.000 0.835 178 D CB -0.163 40.653 40.800 0.027 0.000 0.966 178 D HN 0.145 nan 8.370 nan 0.000 0.476 179 I N 0.638 121.242 120.570 0.056 0.000 2.127 179 I HA -0.271 3.899 4.170 -0.000 0.000 0.241 179 I C 2.256 178.412 176.117 0.065 0.000 1.075 179 I CA 0.946 62.284 61.300 0.064 0.000 1.334 179 I CB -0.159 37.891 38.000 0.084 0.000 1.040 179 I HN -0.016 nan 8.210 nan 0.000 0.405 180 I N 0.335 120.951 120.570 0.077 0.000 2.208 180 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 180 I C 2.495 178.642 176.117 0.051 0.000 1.097 180 I CA 1.455 62.798 61.300 0.071 0.000 1.363 180 I CB -0.421 37.632 38.000 0.089 0.000 1.051 180 I HN 0.175 nan 8.210 nan 0.000 0.413 181 K N 1.054 121.481 120.400 0.046 0.000 2.057 181 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 181 K C 2.058 178.675 176.600 0.028 0.000 1.049 181 K CA 1.412 57.719 56.287 0.033 0.000 0.931 181 K CB -0.124 32.394 32.500 0.029 0.000 0.714 181 K HN 0.301 nan 8.250 nan 0.000 0.440 182 K N 0.472 120.891 120.400 0.030 0.000 2.283 182 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 182 K C 1.306 177.921 176.600 0.026 0.000 1.048 182 K CA 0.663 56.966 56.287 0.026 0.000 0.948 182 K CB -0.137 32.380 32.500 0.029 0.000 0.742 182 K HN 0.149 nan 8.250 nan 0.000 0.458 183 G N 0.000 108.818 108.800 0.030 0.000 5.446 183 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 183 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 183 G CA 0.000 45.116 45.100 0.027 0.000 0.502 183 G HN 0.000 nan 8.290 nan 0.000 0.925