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 3lk4_1_1 DATA FIRST_RESID 8 DATA SEQUENCE VSDEEKVRIA AKFITHAPPG EFNEVFNDVR LLLNNDNLLR EGAAHAFAQY DATA SEQUENCE NMDQFTPVKI EGYDDQVLIT EHGDLGNGRF LDPRNKISFK FDHLRKEASD DATA SEQUENCE PQPEDTESAL KQWRDACDSA LRAYVKDHYP NGFCTVYGKS IDGQQTIIAC DATA SEQUENCE IESHQFQPKN FWNGRWRSEW KFTITPPTAQ VAAVLKIQVH YYEDGNVQLV DATA SEQUENCE SHKDIQDSVQ VSSDVQTAKE FIKIIENAEN EYQTAISENY QTMSDTTFKA DATA SEQUENCE LRRQLPVTRT KIDWNKILS 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.081 176.094 -0.021 0.000 1.182 8 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 8 V CB 0.000 31.809 31.823 -0.022 0.000 1.184 9 S N 1.340 117.026 115.700 -0.024 0.000 2.632 9 S HA 0.371 4.859 4.470 0.029 0.000 0.267 9 S C 0.629 175.213 174.600 -0.026 0.000 1.276 9 S CA -0.160 58.027 58.200 -0.022 0.000 0.998 9 S CB 1.418 64.605 63.200 -0.022 0.000 0.953 9 S HN 0.700 nan 8.310 nan 0.000 0.547 10 D N 0.989 121.375 120.400 -0.023 0.000 2.149 10 D HA -0.086 4.571 4.640 0.029 0.000 0.198 10 D C 1.806 178.089 176.300 -0.029 0.000 0.990 10 D CA 1.558 55.543 54.000 -0.024 0.000 0.839 10 D CB -0.230 40.559 40.800 -0.018 0.000 0.948 10 D HN 0.788 nan 8.370 nan 0.000 0.460 11 E N 0.041 120.225 120.200 -0.027 0.000 2.077 11 E HA -0.199 4.169 4.350 0.029 0.000 0.193 11 E C 1.881 178.456 176.600 -0.041 0.000 0.989 11 E CA 0.937 57.319 56.400 -0.029 0.000 0.800 11 E CB 0.049 29.734 29.700 -0.026 0.000 0.746 11 E HN 0.162 nan 8.360 nan 0.000 0.452 12 E N 1.424 121.598 120.200 -0.044 0.000 2.106 12 E HA -0.148 4.220 4.350 0.029 0.000 0.192 12 E C 1.639 178.193 176.600 -0.076 0.000 0.984 12 E CA 1.265 57.631 56.400 -0.057 0.000 0.806 12 E CB 0.103 29.774 29.700 -0.049 0.000 0.750 12 E HN 0.063 nan 8.360 nan 0.000 0.458 13 K N -0.230 120.130 120.400 -0.066 0.000 2.026 13 K HA -0.104 4.234 4.320 0.029 0.000 0.208 13 K C 2.157 178.701 176.600 -0.094 0.000 1.048 13 K CA 1.392 57.632 56.287 -0.077 0.000 0.929 13 K CB -0.400 32.069 32.500 -0.052 0.000 0.713 13 K HN 0.088 nan 8.250 nan 0.000 0.439 14 V N 1.726 121.597 119.914 -0.071 0.000 2.667 14 V HA -0.189 3.949 4.120 0.029 0.000 0.252 14 V C 2.414 178.459 176.094 -0.083 0.000 1.065 14 V CA 1.355 63.613 62.300 -0.069 0.000 1.083 14 V CB -0.359 31.441 31.823 -0.039 0.000 0.692 14 V HN 0.274 nan 8.190 nan 0.000 0.468 15 R N -0.156 120.295 120.500 -0.081 0.000 2.073 15 R HA -0.134 4.223 4.340 0.029 0.000 0.234 15 R C 2.212 178.414 176.300 -0.163 0.000 1.134 15 R CA 2.251 58.300 56.100 -0.086 0.000 0.952 15 R CB -0.385 29.869 30.300 -0.076 0.000 0.850 15 R HN 0.535 nan 8.270 nan 0.000 0.433 16 I N 0.924 121.355 120.570 -0.231 0.000 2.226 16 I HA -0.261 3.926 4.170 0.029 0.000 0.245 16 I C 2.638 178.431 176.117 -0.540 0.000 1.100 16 I CA 1.317 62.351 61.300 -0.443 0.000 1.374 16 I CB -0.422 37.306 38.000 -0.453 0.000 1.057 16 I HN 0.309 nan 8.210 nan 0.000 0.413 17 A N 0.827 123.468 122.820 -0.298 0.000 1.883 17 A HA -0.233 4.104 4.320 0.029 0.000 0.217 17 A C 2.558 180.059 177.584 -0.140 0.000 1.186 17 A CA 2.128 54.065 52.037 -0.167 0.000 0.624 17 A CB -0.987 17.949 19.000 -0.108 0.000 0.822 17 A HN 0.443 nan 8.150 nan 0.000 0.444 18 A N -0.259 122.467 122.820 -0.158 0.000 1.908 18 A HA -0.201 4.136 4.320 0.029 0.000 0.218 18 A C 2.147 179.637 177.584 -0.156 0.000 1.181 18 A CA 2.161 54.093 52.037 -0.176 0.000 0.627 18 A CB -0.509 18.415 19.000 -0.127 0.000 0.818 18 A HN 0.609 nan 8.150 nan 0.000 0.445 19 K N -1.464 118.827 120.400 -0.182 0.000 2.009 19 K HA -0.174 4.163 4.320 0.029 0.000 0.210 19 K C 1.732 178.234 176.600 -0.163 0.000 1.049 19 K CA 1.774 57.918 56.287 -0.239 0.000 0.929 19 K CB -0.374 31.999 32.500 -0.211 0.000 0.714 19 K HN 0.294 nan 8.250 nan 0.000 0.440 20 F N 1.645 121.531 119.950 -0.106 0.000 2.095 20 F HA -0.178 4.366 4.527 0.029 0.000 0.298 20 F C 2.245 177.992 175.800 -0.089 0.000 1.104 20 F CA 0.916 58.885 58.000 -0.052 0.000 1.232 20 F CB -0.814 38.148 39.000 -0.064 0.000 0.987 20 F HN 0.033 nan 8.300 nan 0.000 0.475 21 I N -0.105 120.510 120.570 0.075 0.000 2.208 21 I HA -0.328 3.859 4.170 0.029 0.000 0.245 21 I C 2.342 178.474 176.117 0.025 0.000 1.097 21 I CA 1.998 63.274 61.300 -0.039 0.000 1.363 21 I CB -0.774 37.201 38.000 -0.043 0.000 1.051 21 I HN 0.225 nan 8.210 nan 0.000 0.413 22 T N -3.424 111.138 114.554 0.012 0.000 3.118 22 T HA -0.115 4.253 4.350 0.029 0.000 0.260 22 T C 1.182 176.004 174.700 0.204 0.000 1.139 22 T CA 0.922 63.097 62.100 0.125 0.000 1.085 22 T CB -0.590 68.245 68.868 -0.054 0.000 0.934 22 T HN 0.497 nan 8.240 nan 0.000 0.518 23 H N 0.608 119.805 119.070 0.212 0.000 2.542 23 H HA 0.646 5.220 4.556 0.029 0.000 0.283 23 H C 1.063 176.473 175.328 0.136 0.000 1.059 23 H CA -0.633 55.518 56.048 0.172 0.000 1.162 23 H CB 0.236 30.080 29.762 0.137 0.000 1.539 23 H HN 0.473 nan 8.280 nan 0.000 0.543 24 A N 2.956 125.924 122.820 0.246 0.000 2.546 24 A HA 0.100 4.438 4.320 0.029 0.000 0.243 24 A C -1.890 175.850 177.584 0.259 0.000 1.063 24 A CA -0.991 51.125 52.037 0.132 0.000 0.757 24 A CB 0.073 19.041 19.000 -0.053 0.000 0.991 24 A HN 0.169 nan 8.150 nan 0.000 0.503 25 P HA 0.266 nan 4.420 nan 0.000 0.273 25 P C -2.762 174.663 177.300 0.208 0.000 1.250 25 P CA -1.569 61.603 63.100 0.119 0.000 0.793 25 P CB -0.553 31.123 31.700 -0.039 0.000 1.011 26 P HA 0.080 nan 4.420 nan 0.000 0.268 26 P C 1.019 178.242 177.300 -0.128 0.000 1.204 26 P CA 1.115 64.352 63.100 0.227 0.000 0.768 26 P CB -0.193 31.754 31.700 0.412 0.000 0.842 27 G N 2.649 111.097 108.800 -0.586 0.000 2.184 27 G HA2 -0.294 3.683 3.960 0.029 0.000 0.264 27 G HA3 -0.294 3.683 3.960 0.029 0.000 0.264 27 G C 0.414 175.059 174.900 -0.425 0.000 0.975 27 G CA 0.106 44.446 45.100 -1.268 0.000 0.642 27 G HN 0.608 nan 8.290 nan 0.000 0.536 28 E N -1.102 119.015 120.200 -0.139 0.000 2.693 28 E HA 0.349 4.716 4.350 0.029 0.000 0.214 28 E C 1.312 177.888 176.600 -0.042 0.000 0.990 28 E CA -0.673 55.684 56.400 -0.073 0.000 1.047 28 E CB 0.184 29.838 29.700 -0.076 0.000 1.039 28 E HN 0.387 nan 8.360 nan 0.000 0.475 29 F N 2.418 122.281 119.950 -0.145 0.000 2.091 29 F HA -0.278 4.266 4.527 0.028 0.000 0.299 29 F C 1.621 177.362 175.800 -0.098 0.000 1.103 29 F CA 1.813 59.667 58.000 -0.243 0.000 1.228 29 F CB 0.084 38.857 39.000 -0.378 0.000 0.984 29 F HN 0.020 nan 8.300 nan 0.000 0.477 30 N N 0.566 119.300 118.700 0.056 0.000 2.120 30 N HA -0.160 4.597 4.740 0.029 0.000 0.188 30 N C 1.653 177.152 175.510 -0.018 0.000 1.024 30 N CA 1.630 54.702 53.050 0.037 0.000 0.852 30 N CB -0.536 37.998 38.487 0.077 0.000 1.003 30 N HN 0.345 nan 8.380 nan 0.000 0.424 31 E N 0.220 120.389 120.200 -0.053 0.000 2.051 31 E HA -0.047 4.320 4.350 0.029 0.000 0.192 31 E C 2.078 178.608 176.600 -0.117 0.000 0.991 31 E CA 0.493 56.854 56.400 -0.064 0.000 0.799 31 E CB -0.406 29.255 29.700 -0.064 0.000 0.748 31 E HN 0.055 nan 8.360 nan 0.000 0.449 32 V N 0.642 120.449 119.914 -0.179 0.000 2.358 32 V HA -0.217 3.920 4.120 0.029 0.000 0.246 32 V C 1.975 177.928 176.094 -0.234 0.000 1.047 32 V CA 1.710 63.879 62.300 -0.218 0.000 1.035 32 V CB -0.500 31.178 31.823 -0.242 0.000 0.658 32 V HN 0.239 nan 8.190 nan 0.000 0.452 33 F N 1.804 121.469 119.950 -0.476 0.000 2.095 33 F HA -0.208 4.336 4.527 0.028 0.000 0.298 33 F C 2.361 178.050 175.800 -0.185 0.000 1.104 33 F CA 2.033 59.791 58.000 -0.403 0.000 1.232 33 F CB -0.433 38.250 39.000 -0.528 0.000 0.987 33 F HN 0.171 nan 8.300 nan 0.000 0.475 34 N N 0.813 119.417 118.700 -0.159 0.000 2.120 34 N HA -0.185 4.572 4.740 0.029 0.000 0.188 34 N C 1.487 176.865 175.510 -0.219 0.000 1.024 34 N CA 1.643 54.582 53.050 -0.185 0.000 0.852 34 N CB -0.701 37.770 38.487 -0.027 0.000 1.003 34 N HN 0.361 nan 8.380 nan 0.000 0.424 35 D N 0.621 120.914 120.400 -0.177 0.000 2.106 35 D HA -0.107 4.550 4.640 0.029 0.000 0.191 35 D C 2.127 178.326 176.300 -0.168 0.000 0.997 35 D CA 0.745 54.655 54.000 -0.151 0.000 0.834 35 D CB -0.514 40.199 40.800 -0.145 0.000 0.956 35 D HN 0.011 nan 8.370 nan 0.000 0.448 36 V N 0.974 120.764 119.914 -0.205 0.000 2.407 36 V HA -0.215 3.922 4.120 0.029 0.000 0.248 36 V C 2.567 178.520 176.094 -0.234 0.000 1.055 36 V CA 1.547 63.752 62.300 -0.158 0.000 1.049 36 V CB -0.454 31.287 31.823 -0.136 0.000 0.662 36 V HN 0.171 nan 8.190 nan 0.000 0.455 37 R N -0.097 120.151 120.500 -0.420 0.000 2.081 37 R HA -0.126 4.231 4.340 0.029 0.000 0.235 37 R C 2.226 178.406 176.300 -0.200 0.000 1.131 37 R CA 1.595 57.460 56.100 -0.390 0.000 0.960 37 R CB -0.221 29.729 30.300 -0.582 0.000 0.856 37 R HN 0.459 nan 8.270 nan 0.000 0.436 38 L N 0.535 121.658 121.223 -0.167 0.000 2.156 38 L HA -0.126 4.231 4.340 0.029 0.000 0.208 38 L C 2.373 179.199 176.870 -0.073 0.000 1.095 38 L CA 0.750 55.531 54.840 -0.098 0.000 0.770 38 L CB -0.274 41.736 42.059 -0.081 0.000 0.914 38 L HN 0.241 nan 8.230 nan 0.000 0.439 39 L N -0.745 120.434 121.223 -0.073 0.000 2.072 39 L HA -0.207 4.150 4.340 0.029 0.000 0.205 39 L C 2.486 179.334 176.870 -0.037 0.000 1.079 39 L CA 0.767 55.583 54.840 -0.040 0.000 0.752 39 L CB -0.385 41.665 42.059 -0.015 0.000 0.906 39 L HN 0.196 nan 8.230 nan 0.000 0.436 40 L N 0.384 121.575 121.223 -0.054 0.000 2.093 40 L HA -0.137 4.220 4.340 0.029 0.000 0.208 40 L C 1.082 177.927 176.870 -0.042 0.000 1.085 40 L CA 1.213 56.024 54.840 -0.049 0.000 0.755 40 L CB -0.549 41.471 42.059 -0.064 0.000 0.904 40 L HN 0.451 nan 8.230 nan 0.000 0.435 41 N N 1.063 119.733 118.700 -0.050 0.000 2.725 41 N HA -0.273 4.484 4.740 0.029 0.000 0.251 41 N C -0.705 174.790 175.510 -0.025 0.000 1.031 41 N CA 0.909 53.937 53.050 -0.036 0.000 0.720 41 N CB -1.583 36.888 38.487 -0.028 0.000 0.930 41 N HN 0.603 nan 8.380 nan 0.000 0.543 42 N N 0.242 118.927 118.700 -0.025 0.000 2.976 42 N HA 0.139 4.896 4.740 0.029 0.000 0.220 42 N C -0.281 175.228 175.510 -0.001 0.000 1.428 42 N CA -0.375 52.668 53.050 -0.011 0.000 0.748 42 N CB 0.540 39.020 38.487 -0.012 0.000 1.484 42 N HN 0.009 nan 8.380 nan 0.000 0.578 43 D N 0.954 121.360 120.400 0.010 0.000 2.149 43 D HA -0.099 4.558 4.640 0.029 0.000 0.198 43 D C 1.184 177.513 176.300 0.048 0.000 0.990 43 D CA 1.295 55.316 54.000 0.035 0.000 0.839 43 D CB 0.263 41.088 40.800 0.042 0.000 0.948 43 D HN 0.626 nan 8.370 nan 0.000 0.460 44 N N -0.146 118.574 118.700 0.033 0.000 2.084 44 N HA -0.126 4.631 4.740 0.029 0.000 0.190 44 N C 1.726 177.256 175.510 0.033 0.000 1.030 44 N CA 0.382 53.453 53.050 0.035 0.000 0.849 44 N CB -0.088 38.414 38.487 0.024 0.000 1.012 44 N HN 0.023 nan 8.380 nan 0.000 0.423 45 L N 0.959 122.193 121.223 0.019 0.000 2.042 45 L HA -0.080 4.277 4.340 0.029 0.000 0.210 45 L C 1.938 178.818 176.870 0.017 0.000 1.076 45 L CA 1.336 56.183 54.840 0.012 0.000 0.749 45 L CB -0.689 41.369 42.059 -0.002 0.000 0.893 45 L HN 0.188 nan 8.230 nan 0.000 0.432 46 L N -0.365 120.872 121.223 0.024 0.000 2.017 46 L HA -0.195 4.162 4.340 0.029 0.000 0.208 46 L C 2.753 179.671 176.870 0.080 0.000 1.073 46 L CA 1.992 56.854 54.840 0.037 0.000 0.745 46 L CB -0.733 41.357 42.059 0.051 0.000 0.894 46 L HN 0.322 nan 8.230 nan 0.000 0.432 47 R N 0.012 120.580 120.500 0.112 0.000 2.083 47 R HA -0.207 4.151 4.340 0.029 0.000 0.237 47 R C 2.332 178.690 176.300 0.097 0.000 1.137 47 R CA 1.981 58.166 56.100 0.142 0.000 0.951 47 R CB -0.588 29.784 30.300 0.120 0.000 0.851 47 R HN 0.621 nan 8.270 nan 0.000 0.434 48 E N -1.022 119.217 120.200 0.065 0.000 2.299 48 E HA -0.034 4.333 4.350 0.029 0.000 0.193 48 E C 1.172 177.801 176.600 0.049 0.000 0.998 48 E CA 1.339 57.770 56.400 0.052 0.000 0.851 48 E CB 0.102 29.825 29.700 0.038 0.000 0.795 48 E HN 0.465 nan 8.360 nan 0.000 0.492 49 G N -0.145 108.678 108.800 0.037 0.000 3.062 49 G HA2 0.347 4.325 3.960 0.029 0.000 0.228 49 G HA3 0.347 4.325 3.960 0.029 0.000 0.228 49 G C 0.954 175.883 174.900 0.049 0.000 1.094 49 G CA 0.384 45.509 45.100 0.043 0.000 0.782 49 G HN 0.298 nan 8.290 nan 0.000 0.541 50 A N -0.105 122.682 122.820 -0.056 0.000 2.624 50 A HA 0.742 5.079 4.320 0.029 0.000 0.287 50 A C 1.888 179.151 177.584 -0.535 0.000 1.087 50 A CA 1.060 52.907 52.037 -0.317 0.000 0.964 50 A CB 0.056 18.894 19.000 -0.270 0.000 1.231 50 A HN 0.430 nan 8.150 nan 0.000 0.551 51 A N 0.902 123.601 122.820 -0.201 0.000 1.908 51 A HA -0.205 4.133 4.320 0.029 0.000 0.218 51 A C 2.003 179.467 177.584 -0.200 0.000 1.181 51 A CA 1.817 53.796 52.037 -0.097 0.000 0.627 51 A CB -1.039 18.015 19.000 0.089 0.000 0.818 51 A HN 0.865 nan 8.150 nan 0.000 0.445 52 H N -1.050 117.940 119.070 -0.133 0.000 2.456 52 H HA 0.062 4.635 4.556 0.029 0.000 0.296 52 H C 1.996 177.225 175.328 -0.165 0.000 1.079 52 H CA 1.385 57.364 56.048 -0.114 0.000 1.322 52 H CB -0.779 28.932 29.762 -0.086 0.000 1.388 52 H HN 0.405 nan 8.280 nan 0.000 0.538 53 A N 1.134 123.391 122.820 -0.937 0.000 1.972 53 A HA -0.077 4.260 4.320 0.029 0.000 0.219 53 A C 1.957 179.397 177.584 -0.241 0.000 1.169 53 A CA 1.175 52.837 52.037 -0.626 0.000 0.635 53 A CB -0.899 17.678 19.000 -0.706 0.000 0.810 53 A HN 0.294 nan 8.150 nan 0.000 0.446 54 F N 0.132 120.067 119.950 -0.025 0.000 2.128 54 F HA 0.049 4.593 4.527 0.028 0.000 0.295 54 F C 2.790 178.516 175.800 -0.124 0.000 1.100 54 F CA 0.543 58.530 58.000 -0.021 0.000 1.260 54 F CB -1.129 37.852 39.000 -0.031 0.000 1.009 54 F HN 0.225 nan 8.300 nan 0.000 0.476 55 A N -0.232 122.457 122.820 -0.219 0.000 1.877 55 A HA -0.262 4.075 4.320 0.029 0.000 0.216 55 A C 2.244 179.795 177.584 -0.054 0.000 1.186 55 A CA 1.831 53.519 52.037 -0.582 0.000 0.620 55 A CB -1.100 17.550 19.000 -0.584 0.000 0.822 55 A HN 0.462 nan 8.150 nan 0.000 0.443 56 Q N -1.839 117.969 119.800 0.013 0.000 2.077 56 Q HA -0.269 4.089 4.340 0.029 0.000 0.206 56 Q C 1.975 178.045 176.000 0.117 0.000 0.989 56 Q CA 2.306 58.155 55.803 0.077 0.000 0.853 56 Q CB -0.364 28.434 28.738 0.099 0.000 0.907 56 Q HN 0.779 nan 8.270 nan 0.000 0.418 57 Y N 1.342 121.668 120.300 0.043 0.000 2.097 57 Y HA -0.276 4.291 4.550 0.028 0.000 0.282 57 Y C 1.960 177.896 175.900 0.061 0.000 1.152 57 Y CA 2.129 60.276 58.100 0.077 0.000 1.136 57 Y CB -0.325 38.225 38.460 0.150 0.000 0.975 57 Y HN 0.248 nan 8.280 nan 0.000 0.498 58 N N 0.135 118.946 118.700 0.185 0.000 2.104 58 N HA -0.224 4.533 4.740 0.029 0.000 0.190 58 N C 1.847 177.370 175.510 0.022 0.000 1.024 58 N CA 2.184 55.301 53.050 0.112 0.000 0.853 58 N CB -0.484 38.190 38.487 0.312 0.000 1.008 58 N HN 0.492 nan 8.380 nan 0.000 0.424 59 M N 0.123 119.763 119.600 0.066 0.000 2.254 59 M HA -0.070 4.427 4.480 0.029 0.000 0.265 59 M C 1.507 177.889 176.300 0.136 0.000 1.066 59 M CA 0.918 56.279 55.300 0.102 0.000 1.123 59 M CB -0.096 32.582 32.600 0.130 0.000 1.388 59 M HN 0.014 nan 8.290 nan 0.000 0.425 60 D N 0.131 120.530 120.400 -0.002 0.000 2.178 60 D HA -0.126 4.531 4.640 0.029 0.000 0.202 60 D C 1.700 177.852 176.300 -0.246 0.000 0.974 60 D CA 1.058 54.995 54.000 -0.105 0.000 0.841 60 D CB 0.235 40.965 40.800 -0.117 0.000 0.953 60 D HN 0.317 nan 8.370 nan 0.000 0.478 61 Q N -0.408 119.248 119.800 -0.239 0.000 2.360 61 Q HA 0.052 4.409 4.340 0.029 0.000 0.202 61 Q C 0.323 176.334 176.000 0.019 0.000 0.915 61 Q CA -0.243 55.415 55.803 -0.241 0.000 0.943 61 Q CB 0.228 28.727 28.738 -0.399 0.000 1.064 61 Q HN 0.451 nan 8.270 nan 0.000 0.511 62 F N 1.335 121.259 119.950 -0.045 0.000 3.027 62 F HA -0.237 4.308 4.527 0.029 0.000 0.276 62 F C -0.105 175.699 175.800 0.006 0.000 0.967 62 F CA -0.098 57.908 58.000 0.010 0.000 0.929 62 F CB -1.890 37.159 39.000 0.082 0.000 0.873 62 F HN -0.110 nan 8.300 nan 0.000 0.787 63 T N 2.964 117.588 114.554 0.117 0.000 2.778 63 T HA 0.064 4.432 4.350 0.029 0.000 0.282 63 T C -1.697 172.997 174.700 -0.009 0.000 0.983 63 T CA -0.468 61.668 62.100 0.060 0.000 1.193 63 T CB 0.567 69.451 68.868 0.027 0.000 0.938 63 T HN 0.116 nan 8.240 nan 0.000 0.523 64 P HA 0.411 nan 4.420 nan 0.000 0.284 64 P C -0.784 176.412 177.300 -0.174 0.000 1.253 64 P CA -0.456 62.557 63.100 -0.144 0.000 0.800 64 P CB 1.286 32.844 31.700 -0.236 0.000 0.961 65 V N 2.968 122.734 119.914 -0.247 0.000 2.789 65 V HA 0.460 4.597 4.120 0.029 0.000 0.311 65 V C -0.549 175.394 176.094 -0.252 0.000 1.073 65 V CA -1.048 61.151 62.300 -0.168 0.000 0.921 65 V CB 2.318 34.105 31.823 -0.058 0.000 1.009 65 V HN 0.430 nan 8.190 nan 0.000 0.426 66 K N 6.098 126.397 120.400 -0.168 0.000 2.227 66 K HA 0.569 4.907 4.320 0.029 0.000 0.280 66 K C -0.947 175.564 176.600 -0.148 0.000 1.041 66 K CA -0.105 56.089 56.287 -0.155 0.000 0.905 66 K CB 0.792 33.245 32.500 -0.079 0.000 1.068 66 K HN 0.633 nan 8.250 nan 0.000 0.470 67 I N 3.680 124.152 120.570 -0.163 0.000 2.359 67 I HA 0.178 4.366 4.170 0.029 0.000 0.294 67 I C 0.264 176.409 176.117 0.047 0.000 0.987 67 I CA -0.995 60.233 61.300 -0.119 0.000 1.225 67 I CB 1.647 39.486 38.000 -0.269 0.000 1.366 67 I HN 0.717 nan 8.210 nan 0.000 0.466 68 E N 5.106 125.339 120.200 0.055 0.000 2.417 68 E HA 0.189 4.556 4.350 0.029 0.000 0.261 68 E C 1.009 177.658 176.600 0.082 0.000 1.000 68 E CA 0.886 57.320 56.400 0.056 0.000 0.919 68 E CB 0.353 30.075 29.700 0.035 0.000 0.955 68 E HN 0.895 nan 8.360 nan 0.000 0.455 69 G N 3.555 112.346 108.800 -0.015 0.000 2.194 69 G HA2 -0.269 3.708 3.960 0.029 0.000 0.236 69 G HA3 -0.269 3.708 3.960 0.029 0.000 0.236 69 G C -0.669 173.982 174.900 -0.416 0.000 0.987 69 G CA 0.204 45.180 45.100 -0.207 0.000 0.635 69 G HN 0.515 nan 8.290 nan 0.000 0.520 70 Y N 1.496 121.771 120.300 -0.040 0.000 2.338 70 Y HA 0.578 5.145 4.550 0.029 0.000 0.333 70 Y C 0.031 175.908 175.900 -0.038 0.000 0.968 70 Y CA -1.311 56.765 58.100 -0.040 0.000 1.123 70 Y CB 1.410 39.835 38.460 -0.059 0.000 1.165 70 Y HN -0.011 nan 8.280 nan 0.000 0.452 71 D N 2.421 122.879 120.400 0.095 0.000 2.360 71 D HA 0.108 4.765 4.640 0.029 0.000 0.242 71 D C -0.096 176.255 176.300 0.085 0.000 1.184 71 D CA 0.688 54.730 54.000 0.069 0.000 0.930 71 D CB 0.372 41.200 40.800 0.047 0.000 1.161 71 D HN 0.521 nan 8.370 nan 0.000 0.447 72 D N -0.361 120.098 120.400 0.098 0.000 11.016 72 D HA -0.182 4.476 4.640 0.029 0.000 0.364 72 D C -0.541 175.780 176.300 0.035 0.000 3.104 72 D CA 0.741 54.830 54.000 0.148 0.000 2.596 72 D CB 0.269 41.157 40.800 0.146 0.000 1.138 72 D HN 0.386 nan 8.370 nan 0.000 0.943 73 Q N -1.145 118.621 119.800 -0.056 0.000 2.576 73 Q HA 0.793 5.151 4.340 0.029 0.000 0.249 73 Q C -0.567 175.286 176.000 -0.245 0.000 1.041 73 Q CA -0.970 54.639 55.803 -0.325 0.000 0.928 73 Q CB 2.250 30.511 28.738 -0.794 0.000 1.302 73 Q HN 0.327 nan 8.270 nan 0.000 0.504 74 V N 0.738 120.479 119.914 -0.288 0.000 2.876 74 V HA 0.489 4.626 4.120 0.029 0.000 0.312 74 V C -1.596 174.405 176.094 -0.154 0.000 1.085 74 V CA -0.813 61.384 62.300 -0.173 0.000 0.945 74 V CB 1.808 33.543 31.823 -0.146 0.000 1.017 74 V HN 0.557 nan 8.190 nan 0.000 0.428 75 L N 5.652 126.829 121.223 -0.077 0.000 2.292 75 L HA 0.469 4.826 4.340 0.029 0.000 0.284 75 L C -0.505 176.310 176.870 -0.091 0.000 1.065 75 L CA -0.661 54.136 54.840 -0.073 0.000 0.806 75 L CB 1.418 43.435 42.059 -0.070 0.000 1.175 75 L HN 0.488 nan 8.230 nan 0.000 0.431 76 I N 3.127 123.558 120.570 -0.232 0.000 2.421 76 I HA 0.152 4.339 4.170 0.029 0.000 0.291 76 I C 0.704 176.715 176.117 -0.176 0.000 1.089 76 I CA 0.584 61.606 61.300 -0.463 0.000 1.354 76 I CB 0.652 38.120 38.000 -0.887 0.000 1.413 76 I HN 0.675 nan 8.210 nan 0.000 0.513 77 T N 1.266 115.799 114.554 -0.034 0.000 2.841 77 T HA 0.420 4.787 4.350 0.029 0.000 0.296 77 T C 0.833 175.566 174.700 0.055 0.000 1.166 77 T CA -0.587 61.527 62.100 0.024 0.000 1.007 77 T CB 1.231 70.040 68.868 -0.099 0.000 1.253 77 T HN 0.605 nan 8.240 nan 0.000 0.511 78 E N 0.004 120.123 120.200 -0.134 0.000 2.204 78 E HA -0.215 4.152 4.350 0.029 0.000 0.195 78 E C 1.250 177.649 176.600 -0.334 0.000 0.990 78 E CA 1.232 57.505 56.400 -0.212 0.000 0.821 78 E CB -0.502 29.004 29.700 -0.324 0.000 0.750 78 E HN 0.712 nan 8.360 nan 0.000 0.477 79 H N 0.136 119.023 119.070 -0.304 0.000 2.546 79 H HA 0.097 4.670 4.556 0.028 0.000 0.277 79 H C 1.859 176.824 175.328 -0.605 0.000 1.004 79 H CA 1.178 56.851 56.048 -0.625 0.000 1.231 79 H CB 0.317 29.362 29.762 -1.196 0.000 1.382 79 H HN 0.432 nan 8.280 nan 0.000 0.580 80 G N 0.061 108.768 108.800 -0.156 0.000 3.159 80 G HA2 -0.093 3.884 3.960 0.029 0.000 0.232 80 G HA3 -0.093 3.884 3.960 0.029 0.000 0.232 80 G C 0.117 175.028 174.900 0.019 0.000 1.116 80 G CA -0.216 44.998 45.100 0.189 0.000 0.767 80 G HN 0.117 nan 8.290 nan 0.000 0.547 81 D N 1.032 121.323 120.400 -0.182 0.000 2.346 81 D HA 0.110 4.767 4.640 0.029 0.000 0.260 81 D C 1.144 177.158 176.300 -0.476 0.000 1.252 81 D CA -0.098 53.482 54.000 -0.700 0.000 0.895 81 D CB 0.735 41.303 40.800 -0.388 0.000 1.097 81 D HN 0.064 nan 8.370 nan 0.000 0.489 82 L N 3.210 124.096 121.223 -0.562 0.000 2.628 82 L HA 0.270 4.627 4.340 0.029 0.000 0.229 82 L C 1.378 178.096 176.870 -0.255 0.000 1.137 82 L CA 0.077 54.734 54.840 -0.305 0.000 0.909 82 L CB -0.495 41.420 42.059 -0.239 0.000 1.137 82 L HN 0.658 nan 8.230 nan 0.000 0.470 83 G N 0.782 109.395 108.800 -0.312 0.000 2.888 83 G HA2 -0.363 3.614 3.960 0.029 0.000 0.441 83 G HA3 -0.363 3.614 3.960 0.029 0.000 0.441 83 G C 0.351 175.165 174.900 -0.143 0.000 1.461 83 G CA 0.038 45.026 45.100 -0.188 0.000 0.897 83 G HN 0.506 nan 8.290 nan 0.000 0.547 84 N N -1.249 117.409 118.700 -0.070 0.000 2.713 84 N HA 0.050 4.807 4.740 0.029 0.000 0.251 84 N C 1.852 177.354 175.510 -0.013 0.000 1.117 84 N CA 3.144 56.174 53.050 -0.033 0.000 0.770 84 N CB -1.059 37.406 38.487 -0.037 0.000 1.137 84 N HN 2.740 nan 8.380 nan 0.000 0.566 85 G N -1.539 107.258 108.800 -0.005 0.000 2.143 85 G HA2 -0.343 3.634 3.960 0.029 0.000 0.249 85 G HA3 -0.343 3.634 3.960 0.029 0.000 0.249 85 G C 0.053 174.984 174.900 0.053 0.000 0.981 85 G CA 0.576 45.728 45.100 0.088 0.000 0.665 85 G HN 0.628 nan 8.290 nan 0.000 0.528 86 R N -1.118 119.311 120.500 -0.117 0.000 2.604 86 R HA 0.767 5.124 4.340 0.029 0.000 0.287 86 R C -0.798 175.235 176.300 -0.445 0.000 0.970 86 R CA -0.590 55.402 56.100 -0.179 0.000 0.946 86 R CB 1.061 31.277 30.300 -0.140 0.000 1.127 86 R HN 0.088 nan 8.270 nan 0.000 0.473 87 F N 1.038 120.612 119.950 -0.627 0.000 2.593 87 F HA 0.386 4.931 4.527 0.029 0.000 0.320 87 F C -0.243 175.203 175.800 -0.589 0.000 1.060 87 F CA -1.038 56.582 58.000 -0.634 0.000 0.940 87 F CB 1.634 40.177 39.000 -0.760 0.000 1.268 87 F HN 0.079 nan 8.300 nan 0.000 0.475 88 L N 2.584 123.807 121.223 0.001 0.000 2.289 88 L HA 0.391 4.748 4.340 0.029 0.000 0.285 88 L C -1.106 175.924 176.870 0.266 0.000 1.049 88 L CA -0.191 54.719 54.840 0.117 0.000 0.804 88 L CB 1.208 43.351 42.059 0.140 0.000 1.195 88 L HN 0.610 nan 8.230 nan 0.000 0.428 89 D N 7.264 127.814 120.400 0.249 0.000 2.473 89 D HA 0.329 4.986 4.640 0.029 0.000 0.226 89 D C -1.806 174.513 176.300 0.032 0.000 1.089 89 D CA -2.094 51.993 54.000 0.144 0.000 0.883 89 D CB 1.638 42.481 40.800 0.071 0.000 1.029 89 D HN 0.331 nan 8.370 nan 0.000 0.517 90 P HA -0.081 nan 4.420 nan 0.000 0.225 90 P C 1.337 178.617 177.300 -0.032 0.000 1.156 90 P CA 0.416 63.501 63.100 -0.025 0.000 0.787 90 P CB 0.598 32.242 31.700 -0.094 0.000 0.802 91 R N 0.270 120.738 120.500 -0.053 0.000 2.062 91 R HA 0.021 4.378 4.340 0.029 0.000 0.226 91 R C 1.598 177.895 176.300 -0.005 0.000 1.125 91 R CA 1.122 57.204 56.100 -0.029 0.000 0.966 91 R CB -0.299 29.981 30.300 -0.033 0.000 0.861 91 R HN 0.015 nan 8.270 nan 0.000 0.433 92 N N 0.860 119.542 118.700 -0.030 0.000 2.336 92 N HA -0.002 4.755 4.740 0.029 0.000 0.189 92 N C -0.478 175.027 175.510 -0.008 0.000 1.113 92 N CA 0.322 53.361 53.050 -0.018 0.000 0.858 92 N CB 0.506 38.892 38.487 -0.169 0.000 0.970 92 N HN 0.099 nan 8.380 nan 0.000 0.471 93 K N 0.050 120.448 120.400 -0.002 0.000 3.244 93 K HA -0.171 4.166 4.320 0.029 0.000 0.270 93 K C -1.156 175.456 176.600 0.020 0.000 1.016 93 K CA 0.344 56.645 56.287 0.023 0.000 0.754 93 K CB -1.199 31.325 32.500 0.040 0.000 1.326 93 K HN 0.159 nan 8.250 nan 0.000 0.465 94 I N -0.399 120.173 120.570 0.004 0.000 2.894 94 I HA 0.338 4.525 4.170 0.029 0.000 0.302 94 I C -0.262 175.909 176.117 0.089 0.000 1.188 94 I CA -0.291 61.016 61.300 0.011 0.000 1.014 94 I CB 2.178 40.093 38.000 -0.143 0.000 1.242 94 I HN 0.209 nan 8.210 nan 0.000 0.430 95 S N 4.137 119.898 115.700 0.101 0.000 2.621 95 S HA 0.915 5.403 4.470 0.029 0.000 0.302 95 S C -0.821 173.910 174.600 0.218 0.000 1.093 95 S CA -0.468 57.794 58.200 0.102 0.000 1.017 95 S CB 1.608 64.813 63.200 0.009 0.000 1.077 95 S HN 0.482 nan 8.310 nan 0.000 0.517 96 F N -1.424 118.557 119.950 0.052 0.000 2.645 96 F HA 0.712 5.256 4.527 0.028 0.000 0.310 96 F C -0.678 175.198 175.800 0.126 0.000 1.102 96 F CA -1.313 56.727 58.000 0.067 0.000 0.952 96 F CB 1.137 40.163 39.000 0.044 0.000 1.326 96 F HN 0.456 nan 8.300 nan 0.000 0.456 97 K N 2.028 122.570 120.400 0.237 0.000 2.249 97 K HA 0.394 4.731 4.320 0.029 0.000 0.280 97 K C -1.926 174.864 176.600 0.317 0.000 1.033 97 K CA -0.336 56.054 56.287 0.171 0.000 0.946 97 K CB 1.052 33.623 32.500 0.118 0.000 1.005 97 K HN 0.787 nan 8.250 nan 0.000 0.469 98 F N 2.945 122.933 119.950 0.062 0.000 2.536 98 F HA 0.186 4.730 4.527 0.029 0.000 0.322 98 F C -0.474 175.244 175.800 -0.137 0.000 1.144 98 F CA -1.027 56.972 58.000 -0.002 0.000 0.924 98 F CB 1.370 40.319 39.000 -0.085 0.000 1.181 98 F HN 0.404 nan 8.300 nan 0.000 0.438 99 D N 4.425 124.329 120.400 -0.826 0.000 2.347 99 D HA 0.155 4.812 4.640 0.029 0.000 0.235 99 D C 0.728 176.380 176.300 -1.080 0.000 1.149 99 D CA 0.155 53.746 54.000 -0.681 0.000 0.850 99 D CB 0.671 41.226 40.800 -0.409 0.000 1.061 99 D HN 0.707 nan 8.370 nan 0.000 0.487 100 H N 2.333 121.084 119.070 -0.531 0.000 2.457 100 H HA -0.056 4.517 4.556 0.028 0.000 0.294 100 H C 1.449 176.532 175.328 -0.408 0.000 1.064 100 H CA 0.730 56.585 56.048 -0.321 0.000 1.330 100 H CB 0.467 30.272 29.762 0.071 0.000 1.395 100 H HN 0.302 nan 8.280 nan 0.000 0.541 101 L N 0.033 121.028 121.223 -0.379 0.000 2.049 101 L HA -0.009 4.349 4.340 0.029 0.000 0.203 101 L C 2.207 178.864 176.870 -0.355 0.000 1.074 101 L CA 1.592 56.134 54.840 -0.497 0.000 0.749 101 L CB -0.542 41.170 42.059 -0.579 0.000 0.907 101 L HN 0.118 nan 8.230 nan 0.000 0.439 102 R N -0.189 120.114 120.500 -0.327 0.000 2.299 102 R HA -0.061 4.296 4.340 0.029 0.000 0.197 102 R C -0.025 176.132 176.300 -0.238 0.000 0.971 102 R CA 0.004 55.961 56.100 -0.240 0.000 1.030 102 R CB 0.160 30.338 30.300 -0.205 0.000 0.932 102 R HN 0.037 nan 8.270 nan 0.000 0.477 103 K N 1.392 121.570 120.400 -0.371 0.000 3.278 103 K HA -0.195 4.142 4.320 0.029 0.000 0.270 103 K C -1.324 175.176 176.600 -0.167 0.000 0.955 103 K CA 0.925 57.041 56.287 -0.286 0.000 0.723 103 K CB -1.044 31.455 32.500 -0.001 0.000 1.382 103 K HN 0.384 nan 8.250 nan 0.000 0.461 104 E N -0.541 119.450 120.200 -0.348 0.000 2.272 104 E HA 0.628 4.996 4.350 0.029 0.000 0.269 104 E C -0.691 175.899 176.600 -0.017 0.000 0.877 104 E CA -0.696 55.639 56.400 -0.108 0.000 0.755 104 E CB 1.765 31.402 29.700 -0.104 0.000 1.192 104 E HN 0.314 nan 8.360 nan 0.000 0.422 105 A N 1.922 124.828 122.820 0.143 0.000 2.302 105 A HA 0.734 5.071 4.320 0.029 0.000 0.285 105 A C -0.318 177.347 177.584 0.135 0.000 1.105 105 A CA -0.236 51.951 52.037 0.250 0.000 0.816 105 A CB 0.839 19.873 19.000 0.057 0.000 1.067 105 A HN 0.572 nan 8.150 nan 0.000 0.489 106 S N -0.033 115.784 115.700 0.194 0.000 2.565 106 S HA 0.512 5.000 4.470 0.029 0.000 0.269 106 S C -0.789 173.906 174.600 0.158 0.000 1.153 106 S CA 0.158 58.433 58.200 0.125 0.000 0.835 106 S CB 1.365 64.608 63.200 0.073 0.000 1.122 106 S HN 1.652 nan 8.310 nan 0.000 0.462 107 D N 0.285 120.756 120.400 0.118 0.000 2.718 107 D HA -0.069 4.589 4.640 0.029 0.000 0.242 107 D C -2.666 173.721 176.300 0.146 0.000 1.123 107 D CA 0.287 54.355 54.000 0.114 0.000 0.690 107 D CB -0.998 39.858 40.800 0.093 0.000 1.059 107 D HN 0.472 nan 8.370 nan 0.000 0.429 108 P HA 0.178 nan 4.420 nan 0.000 0.268 108 P C -0.567 176.816 177.300 0.138 0.000 1.204 108 P CA 0.453 63.650 63.100 0.161 0.000 0.768 108 P CB 0.636 32.451 31.700 0.192 0.000 0.842 109 Q N 3.622 123.492 119.800 0.117 0.000 2.331 109 Q HA 0.374 4.731 4.340 0.029 0.000 0.272 109 Q C -2.583 173.466 176.000 0.081 0.000 1.062 109 Q CA -2.409 53.450 55.803 0.094 0.000 0.806 109 Q CB 1.945 30.726 28.738 0.073 0.000 1.312 109 Q HN 0.262 nan 8.270 nan 0.000 0.431 110 P HA -0.113 nan 4.420 nan 0.000 0.261 110 P C -0.887 176.445 177.300 0.053 0.000 1.173 110 P CA 0.609 63.751 63.100 0.070 0.000 0.760 110 P CB 0.543 32.284 31.700 0.067 0.000 0.783 111 E N 2.068 122.296 120.200 0.047 0.000 2.234 111 E HA 0.120 4.487 4.350 0.029 0.000 0.266 111 E C -0.830 175.792 176.600 0.037 0.000 0.877 111 E CA -0.623 55.800 56.400 0.038 0.000 0.758 111 E CB 1.651 31.373 29.700 0.037 0.000 1.170 111 E HN 0.385 nan 8.360 nan 0.000 0.415 112 D N 2.190 122.609 120.400 0.031 0.000 2.363 112 D HA 0.021 4.678 4.640 0.029 0.000 0.263 112 D C 0.173 176.494 176.300 0.034 0.000 1.258 112 D CA 0.600 54.618 54.000 0.031 0.000 0.907 112 D CB 0.844 41.659 40.800 0.026 0.000 1.107 112 D HN 0.248 nan 8.370 nan 0.000 0.495 113 T N 2.973 117.550 114.554 0.038 0.000 3.010 113 T HA -0.007 4.361 4.350 0.029 0.000 0.257 113 T C 0.235 174.962 174.700 0.045 0.000 1.020 113 T CA -0.313 61.814 62.100 0.044 0.000 0.938 113 T CB 0.356 69.251 68.868 0.047 0.000 1.049 113 T HN 0.330 nan 8.240 nan 0.000 0.522 114 E N 2.208 122.431 120.200 0.039 0.000 2.565 114 E HA 0.204 4.571 4.350 0.029 0.000 0.268 114 E C -0.055 176.569 176.600 0.040 0.000 1.000 114 E CA 0.557 56.980 56.400 0.038 0.000 0.964 114 E CB 0.607 30.326 29.700 0.032 0.000 0.955 114 E HN 0.288 nan 8.360 nan 0.000 0.459 115 S N -0.282 115.444 115.700 0.043 0.000 2.633 115 S HA 0.430 4.917 4.470 0.029 0.000 0.271 115 S C -0.347 174.280 174.600 0.046 0.000 1.112 115 S CA -0.003 58.222 58.200 0.043 0.000 0.828 115 S CB 0.535 63.766 63.200 0.052 0.000 1.086 115 S HN 0.391 nan 8.310 nan 0.000 0.461 116 A N 1.473 124.314 122.820 0.035 0.000 2.238 116 A HA 0.277 4.614 4.320 0.029 0.000 0.208 116 A C 1.288 178.896 177.584 0.041 0.000 1.177 116 A CA 0.540 52.597 52.037 0.033 0.000 0.804 116 A CB -0.339 18.666 19.000 0.008 0.000 0.823 116 A HN 0.614 nan 8.150 nan 0.000 0.482 117 L N -1.190 120.065 121.223 0.054 0.000 2.513 117 L HA 0.151 4.508 4.340 0.029 0.000 0.222 117 L C 1.998 178.964 176.870 0.159 0.000 1.096 117 L CA 0.874 55.762 54.840 0.080 0.000 0.857 117 L CB -0.532 41.566 42.059 0.066 0.000 1.026 117 L HN 0.191 nan 8.230 nan 0.000 0.469 118 K N 0.352 120.825 120.400 0.121 0.000 2.049 118 K HA -0.264 4.073 4.320 0.029 0.000 0.219 118 K C 1.812 178.487 176.600 0.124 0.000 1.056 118 K CA 1.965 58.317 56.287 0.107 0.000 0.946 118 K CB -0.150 32.397 32.500 0.078 0.000 0.723 118 K HN 0.478 nan 8.250 nan 0.000 0.453 119 Q N -1.883 118.009 119.800 0.154 0.000 2.224 119 Q HA -0.158 4.199 4.340 0.029 0.000 0.203 119 Q C 2.104 178.140 176.000 0.060 0.000 0.970 119 Q CA 1.248 57.108 55.803 0.095 0.000 0.865 119 Q CB -0.113 28.673 28.738 0.080 0.000 0.922 119 Q HN 0.395 nan 8.270 nan 0.000 0.445 120 W N 0.800 122.087 121.300 -0.022 0.000 2.441 120 W HA 0.010 4.686 4.660 0.028 0.000 0.302 120 W C 2.362 178.866 176.519 -0.025 0.000 1.191 120 W CA 0.382 57.703 57.345 -0.040 0.000 1.327 120 W CB -0.294 29.152 29.460 -0.024 0.000 1.128 120 W HN 0.038 nan 8.180 nan 0.000 0.522 121 R N 0.704 121.343 120.500 0.233 0.000 2.103 121 R HA -0.199 4.158 4.340 0.029 0.000 0.242 121 R C 1.406 177.743 176.300 0.061 0.000 1.142 121 R CA 2.249 58.432 56.100 0.138 0.000 0.960 121 R CB -0.649 29.721 30.300 0.116 0.000 0.858 121 R HN 0.117 nan 8.270 nan 0.000 0.439 122 D N -0.200 120.222 120.400 0.037 0.000 2.117 122 D HA -0.080 4.578 4.640 0.029 0.000 0.198 122 D C 1.729 178.001 176.300 -0.046 0.000 0.982 122 D CA 1.462 55.459 54.000 -0.004 0.000 0.828 122 D CB -0.277 40.520 40.800 -0.006 0.000 0.967 122 D HN 0.334 nan 8.370 nan 0.000 0.464 123 A N 0.298 123.059 122.820 -0.099 0.000 1.902 123 A HA -0.173 4.164 4.320 0.029 0.000 0.217 123 A C 2.527 180.027 177.584 -0.140 0.000 1.181 123 A CA 1.278 53.214 52.037 -0.168 0.000 0.623 123 A CB -0.940 17.867 19.000 -0.322 0.000 0.818 123 A HN 0.342 nan 8.150 nan 0.000 0.443 124 C N -0.814 118.425 119.300 -0.101 0.000 2.429 124 C HA -0.083 4.395 4.460 0.029 0.000 0.277 124 C C 2.494 177.474 174.990 -0.016 0.000 1.262 124 C CA 1.269 60.252 59.018 -0.057 0.000 1.733 124 C CB -1.148 26.616 27.740 0.040 0.000 2.010 124 C HN 0.752 nan 8.230 nan 0.000 0.483 125 D N 1.204 121.602 120.400 -0.002 0.000 2.117 125 D HA -0.123 4.534 4.640 0.029 0.000 0.197 125 D C 2.300 178.603 176.300 0.005 0.000 0.987 125 D CA 2.077 56.081 54.000 0.006 0.000 0.829 125 D CB -0.088 40.710 40.800 -0.004 0.000 0.961 125 D HN 0.563 nan 8.370 nan 0.000 0.460 126 S N -0.241 115.450 115.700 -0.014 0.000 2.383 126 S HA -0.036 4.451 4.470 0.029 0.000 0.227 126 S C 2.240 176.837 174.600 -0.004 0.000 1.026 126 S CA 1.164 59.358 58.200 -0.010 0.000 0.981 126 S CB -0.568 62.615 63.200 -0.027 0.000 0.818 126 S HN 0.295 nan 8.310 nan 0.000 0.472 127 A N 1.771 124.577 122.820 -0.024 0.000 1.902 127 A HA 0.110 4.447 4.320 0.029 0.000 0.217 127 A C 2.244 179.853 177.584 0.042 0.000 1.181 127 A CA 1.538 53.566 52.037 -0.014 0.000 0.623 127 A CB -0.910 18.050 19.000 -0.067 0.000 0.818 127 A HN 0.513 nan 8.150 nan 0.000 0.443 128 L N -0.231 121.018 121.223 0.043 0.000 2.093 128 L HA -0.069 4.288 4.340 0.029 0.000 0.208 128 L C 2.439 179.406 176.870 0.161 0.000 1.085 128 L CA 2.087 56.993 54.840 0.109 0.000 0.755 128 L CB -0.583 41.529 42.059 0.089 0.000 0.904 128 L HN 0.455 nan 8.230 nan 0.000 0.435 129 R N -0.632 119.926 120.500 0.097 0.000 2.091 129 R HA -0.186 4.171 4.340 0.029 0.000 0.238 129 R C 2.115 178.466 176.300 0.085 0.000 1.136 129 R CA 1.498 57.647 56.100 0.083 0.000 0.959 129 R CB -0.350 29.982 30.300 0.052 0.000 0.856 129 R HN 0.495 nan 8.270 nan 0.000 0.437 130 A N 0.032 122.903 122.820 0.085 0.000 1.898 130 A HA -0.221 4.116 4.320 0.029 0.000 0.216 130 A C 2.003 179.670 177.584 0.138 0.000 1.181 130 A CA 1.334 53.420 52.037 0.082 0.000 0.620 130 A CB -0.889 18.148 19.000 0.062 0.000 0.819 130 A HN 0.631 nan 8.150 nan 0.000 0.442 131 Y N 0.682 121.024 120.300 0.069 0.000 2.165 131 Y HA -0.198 4.369 4.550 0.028 0.000 0.286 131 Y C 2.189 178.219 175.900 0.217 0.000 1.155 131 Y CA 2.068 60.239 58.100 0.117 0.000 1.164 131 Y CB -0.306 38.143 38.460 -0.018 0.000 0.978 131 Y HN 0.061 nan 8.280 nan 0.000 0.513 132 V N 0.755 120.737 119.914 0.113 0.000 2.453 132 V HA -0.225 3.912 4.120 0.029 0.000 0.247 132 V C 2.357 178.472 176.094 0.034 0.000 1.048 132 V CA 1.851 64.201 62.300 0.082 0.000 1.049 132 V CB -0.519 31.355 31.823 0.085 0.000 0.672 132 V HN 0.263 nan 8.190 nan 0.000 0.457 133 K N 0.155 120.556 120.400 0.002 0.000 2.097 133 K HA -0.169 4.169 4.320 0.029 0.000 0.206 133 K C 1.800 178.357 176.600 -0.072 0.000 1.049 133 K CA 1.504 57.766 56.287 -0.042 0.000 0.933 133 K CB -0.510 31.971 32.500 -0.031 0.000 0.717 133 K HN 0.459 nan 8.250 nan 0.000 0.442 134 D N -0.393 119.963 120.400 -0.073 0.000 2.137 134 D HA -0.068 4.589 4.640 0.029 0.000 0.202 134 D C 1.719 177.807 176.300 -0.353 0.000 0.970 134 D CA 1.150 55.041 54.000 -0.180 0.000 0.837 134 D CB -0.109 40.598 40.800 -0.155 0.000 0.981 134 D HN 0.343 nan 8.370 nan 0.000 0.475 135 H N -2.088 116.735 119.070 -0.411 0.000 2.595 135 H HA 0.197 4.769 4.556 0.028 0.000 0.265 135 H C -0.347 174.518 175.328 -0.773 0.000 0.953 135 H CA 0.288 55.956 56.048 -0.633 0.000 1.197 135 H CB 0.282 29.438 29.762 -1.010 0.000 1.438 135 H HN 0.083 nan 8.280 nan 0.000 0.531 136 Y N -0.666 119.496 120.300 -0.230 0.000 2.425 136 Y HA 0.268 4.836 4.550 0.030 0.000 0.344 136 Y C -1.661 174.118 175.900 -0.202 0.000 0.969 136 Y CA -2.696 55.272 58.100 -0.219 0.000 1.052 136 Y CB 1.823 40.153 38.460 -0.218 0.000 1.215 136 Y HN -0.080 nan 8.280 nan 0.000 0.451 137 P HA -0.051 nan 4.420 nan 0.000 0.216 137 P C -0.367 176.857 177.300 -0.127 0.000 1.153 137 P CA 1.478 64.527 63.100 -0.085 0.000 0.844 137 P CB 0.346 32.007 31.700 -0.065 0.000 0.787 138 N N -1.119 117.491 118.700 -0.150 0.000 2.497 138 N HA 0.276 5.034 4.740 0.029 0.000 0.284 138 N C 0.258 175.480 175.510 -0.480 0.000 1.459 138 N CA -0.272 52.591 53.050 -0.311 0.000 0.899 138 N CB 0.667 38.980 38.487 -0.290 0.000 1.316 138 N HN -0.001 nan 8.380 nan 0.000 0.500 139 G N 0.075 108.639 108.800 -0.393 0.000 2.503 139 G HA2 0.502 4.479 3.960 0.029 0.000 0.257 139 G HA3 0.502 4.479 3.960 0.029 0.000 0.257 139 G C -0.823 173.671 174.900 -0.677 0.000 1.214 139 G CA 0.107 44.969 45.100 -0.398 0.000 0.839 139 G HN 0.110 nan 8.290 nan 0.000 0.559 140 F N -0.537 119.389 119.950 -0.040 0.000 2.601 140 F HA 0.555 5.100 4.527 0.029 0.000 0.309 140 F C 0.388 176.191 175.800 0.006 0.000 1.089 140 F CA -0.954 57.042 58.000 -0.006 0.000 0.940 140 F CB 2.075 41.082 39.000 0.012 0.000 1.273 140 F HN 0.768 nan 8.300 nan 0.000 0.450 141 C N -0.467 118.956 119.300 0.205 0.000 2.994 141 C HA 0.967 5.444 4.460 0.029 0.000 0.305 141 C C -0.933 174.086 174.990 0.049 0.000 1.251 141 C CA -0.582 58.510 59.018 0.123 0.000 1.478 141 C CB 1.395 29.206 27.740 0.119 0.000 1.922 141 C HN 0.869 nan 8.230 nan 0.000 0.472 142 T N 2.048 116.588 114.554 -0.023 0.000 2.928 142 T HA 0.621 4.988 4.350 0.029 0.000 0.296 142 T C -0.872 173.671 174.700 -0.262 0.000 1.000 142 T CA -0.335 61.653 62.100 -0.186 0.000 0.989 142 T CB 1.601 70.314 68.868 -0.258 0.000 1.005 142 T HN 0.806 nan 8.240 nan 0.000 0.442 143 V N 4.071 123.803 119.914 -0.302 0.000 2.448 143 V HA 0.515 4.652 4.120 0.029 0.000 0.295 143 V C -1.222 174.709 176.094 -0.271 0.000 1.025 143 V CA -0.926 61.273 62.300 -0.168 0.000 0.859 143 V CB 0.927 32.744 31.823 -0.009 0.000 0.988 143 V HN 0.819 nan 8.190 nan 0.000 0.431 144 Y N 1.761 122.085 120.300 0.040 0.000 2.420 144 Y HA 0.752 5.319 4.550 0.028 0.000 0.334 144 Y C 0.791 176.723 175.900 0.054 0.000 1.094 144 Y CA -0.703 57.419 58.100 0.037 0.000 1.126 144 Y CB 2.151 40.615 38.460 0.008 0.000 1.217 144 Y HN 0.684 nan 8.280 nan 0.000 0.462 145 G N 3.043 111.970 108.800 0.211 0.000 2.728 145 G HA2 0.605 4.582 3.960 0.029 0.000 0.296 145 G HA3 0.605 4.582 3.960 0.029 0.000 0.296 145 G C -1.406 173.569 174.900 0.125 0.000 1.401 145 G CA -0.834 44.359 45.100 0.156 0.000 1.007 145 G HN 0.588 nan 8.290 nan 0.000 0.527 146 K N 0.022 120.482 120.400 0.099 0.000 2.533 146 K HA 0.691 5.028 4.320 0.029 0.000 0.272 146 K C -0.982 175.644 176.600 0.042 0.000 0.985 146 K CA -0.946 55.382 56.287 0.068 0.000 0.876 146 K CB 1.796 34.336 32.500 0.066 0.000 1.452 146 K HN 0.194 nan 8.250 nan 0.000 0.439 147 S N 1.261 116.977 115.700 0.027 0.000 2.420 147 S HA 0.381 4.868 4.470 0.029 0.000 0.313 147 S C -0.639 173.968 174.600 0.012 0.000 1.079 147 S CA -0.700 57.508 58.200 0.013 0.000 1.104 147 S CB 0.064 63.267 63.200 0.006 0.000 0.969 147 S HN 0.454 nan 8.310 nan 0.000 0.471 148 I N 3.173 123.749 120.570 0.010 0.000 2.406 148 I HA 0.328 4.515 4.170 0.029 0.000 0.290 148 I C -0.554 175.564 176.117 0.002 0.000 0.999 148 I CA -0.151 61.154 61.300 0.008 0.000 1.124 148 I CB 0.993 39.000 38.000 0.012 0.000 1.289 148 I HN 0.576 nan 8.210 nan 0.000 0.441 149 D N 5.382 125.781 120.400 -0.001 0.000 2.837 149 D HA -0.202 4.455 4.640 0.029 0.000 0.230 149 D C 1.196 177.493 176.300 -0.005 0.000 1.152 149 D CA 1.433 55.430 54.000 -0.004 0.000 0.736 149 D CB -1.418 39.380 40.800 -0.005 0.000 1.084 149 D HN 1.130 nan 8.370 nan 0.000 0.429 150 G N -1.222 107.575 108.800 -0.005 0.000 2.328 150 G HA2 -0.375 3.602 3.960 0.029 0.000 0.256 150 G HA3 -0.375 3.602 3.960 0.029 0.000 0.256 150 G C 0.217 175.110 174.900 -0.010 0.000 1.014 150 G CA 0.479 45.574 45.100 -0.007 0.000 0.620 150 G HN 0.431 nan 8.290 nan 0.000 0.530 151 Q N 1.275 121.070 119.800 -0.008 0.000 2.313 151 Q HA 0.277 4.634 4.340 0.029 0.000 0.266 151 Q C 0.243 176.238 176.000 -0.009 0.000 0.989 151 Q CA 0.127 55.924 55.803 -0.010 0.000 0.890 151 Q CB 0.795 29.530 28.738 -0.004 0.000 1.200 151 Q HN 0.490 nan 8.270 nan 0.000 0.396 152 Q N 2.052 121.837 119.800 -0.024 0.000 2.296 152 Q HA 0.213 4.570 4.340 0.029 0.000 0.263 152 Q C -0.475 175.529 176.000 0.007 0.000 1.026 152 Q CA 0.342 56.129 55.803 -0.027 0.000 0.912 152 Q CB 0.565 29.250 28.738 -0.088 0.000 1.198 152 Q HN 0.410 nan 8.270 nan 0.000 0.407 153 T N 3.211 117.789 114.554 0.040 0.000 2.861 153 T HA 0.513 4.880 4.350 0.029 0.000 0.287 153 T C 0.012 174.791 174.700 0.133 0.000 1.003 153 T CA -0.608 61.541 62.100 0.082 0.000 0.977 153 T CB 1.208 70.106 68.868 0.050 0.000 0.996 153 T HN 0.294 nan 8.240 nan 0.000 0.448 154 I N 3.537 124.241 120.570 0.224 0.000 2.336 154 I HA 0.440 4.627 4.170 0.029 0.000 0.292 154 I C -0.203 176.079 176.117 0.274 0.000 0.991 154 I CA -0.843 60.626 61.300 0.282 0.000 1.227 154 I CB 1.197 39.441 38.000 0.406 0.000 1.366 154 I HN 0.626 nan 8.210 nan 0.000 0.466 155 I N 5.610 126.301 120.570 0.201 0.000 2.382 155 I HA 0.424 4.611 4.170 0.029 0.000 0.285 155 I C 0.206 176.451 176.117 0.213 0.000 1.007 155 I CA -0.445 60.928 61.300 0.122 0.000 1.142 155 I CB 1.701 39.602 38.000 -0.165 0.000 1.289 155 I HN 0.610 nan 8.210 nan 0.000 0.453 156 A N 6.071 129.060 122.820 0.282 0.000 2.260 156 A HA 0.650 4.987 4.320 0.029 0.000 0.314 156 A C -0.673 177.090 177.584 0.299 0.000 1.257 156 A CA -0.317 51.893 52.037 0.289 0.000 0.871 156 A CB 0.490 19.707 19.000 0.363 0.000 1.166 156 A HN 0.766 nan 8.150 nan 0.000 0.522 157 C N 3.106 122.528 119.300 0.203 0.000 2.379 157 C HA 0.694 5.171 4.460 0.029 0.000 0.323 157 C C -0.043 175.077 174.990 0.216 0.000 1.262 157 C CA -0.435 58.681 59.018 0.163 0.000 1.581 157 C CB -0.166 27.448 27.740 -0.211 0.000 2.221 157 C HN 0.728 nan 8.230 nan 0.000 0.497 158 I N 2.968 123.772 120.570 0.391 0.000 2.498 158 I HA 0.480 4.667 4.170 0.029 0.000 0.290 158 I C -0.302 176.083 176.117 0.446 0.000 1.032 158 I CA -0.182 61.320 61.300 0.338 0.000 1.073 158 I CB 1.620 39.816 38.000 0.327 0.000 1.251 158 I HN 0.577 nan 8.210 nan 0.000 0.426 159 E N 4.311 124.711 120.200 0.332 0.000 2.266 159 E HA 0.615 4.982 4.350 0.029 0.000 0.268 159 E C -1.805 174.938 176.600 0.238 0.000 0.879 159 E CA -0.344 56.291 56.400 0.392 0.000 0.762 159 E CB 2.536 32.502 29.700 0.444 0.000 1.199 159 E HN 0.524 nan 8.360 nan 0.000 0.422 160 S N 3.157 119.036 115.700 0.299 0.000 2.566 160 S HA 0.452 4.939 4.470 0.029 0.000 0.273 160 S C -1.395 173.368 174.600 0.271 0.000 1.157 160 S CA -0.687 57.617 58.200 0.174 0.000 0.938 160 S CB 0.584 63.855 63.200 0.120 0.000 1.087 160 S HN 0.617 nan 8.310 nan 0.000 0.474 161 H N 1.996 121.114 119.070 0.079 0.000 2.985 161 H HA 0.709 5.282 4.556 0.028 0.000 0.360 161 H C -1.530 173.731 175.328 -0.112 0.000 1.221 161 H CA -0.869 55.172 56.048 -0.012 0.000 1.121 161 H CB 1.773 31.388 29.762 -0.246 0.000 1.854 161 H HN 0.476 nan 8.280 nan 0.000 0.551 162 Q N 1.585 121.452 119.800 0.112 0.000 2.295 162 Q HA 0.352 4.710 4.340 0.029 0.000 0.259 162 Q C -2.201 173.955 176.000 0.259 0.000 0.966 162 Q CA -0.436 55.437 55.803 0.116 0.000 0.763 162 Q CB 0.949 29.884 28.738 0.328 0.000 1.283 162 Q HN 0.405 nan 8.270 nan 0.000 0.445 163 F N 2.527 122.573 119.950 0.160 0.000 2.404 163 F HA 0.468 5.012 4.527 0.028 0.000 0.354 163 F C 0.181 175.819 175.800 -0.270 0.000 1.122 163 F CA -0.601 57.401 58.000 0.003 0.000 1.080 163 F CB 1.676 40.735 39.000 0.098 0.000 1.131 163 F HN 0.494 nan 8.300 nan 0.000 0.471 164 Q N 5.108 124.677 119.800 -0.386 0.000 3.230 164 Q HA 0.183 4.541 4.340 0.029 0.000 0.303 164 Q C -2.029 173.650 176.000 -0.536 0.000 0.884 164 Q CA -1.507 53.932 55.803 -0.606 0.000 0.859 164 Q CB 1.865 29.921 28.738 -1.137 0.000 1.432 164 Q HN 0.295 nan 8.270 nan 0.000 0.403 165 P HA -0.173 nan 4.420 nan 0.000 0.218 165 P C 0.828 177.835 177.300 -0.488 0.000 1.148 165 P CA 1.126 64.090 63.100 -0.227 0.000 0.822 165 P CB 0.510 32.158 31.700 -0.086 0.000 0.784 166 K N -0.037 120.093 120.400 -0.451 0.000 2.283 166 K HA -0.074 4.263 4.320 0.029 0.000 0.202 166 K C 1.215 177.383 176.600 -0.720 0.000 1.048 166 K CA 1.109 57.071 56.287 -0.542 0.000 0.948 166 K CB -0.659 31.660 32.500 -0.302 0.000 0.742 166 K HN 0.221 nan 8.250 nan 0.000 0.458 167 N N -0.491 117.858 118.700 -0.584 0.000 2.235 167 N HA 0.175 4.932 4.740 0.029 0.000 0.209 167 N C -0.976 174.377 175.510 -0.262 0.000 1.122 167 N CA -0.161 52.693 53.050 -0.327 0.000 0.845 167 N CB 0.131 38.596 38.487 -0.035 0.000 1.004 167 N HN -0.015 nan 8.380 nan 0.000 0.499 168 F N 0.048 119.697 119.950 -0.503 0.000 3.039 168 F HA -0.236 4.307 4.527 0.027 0.000 0.287 168 F C -0.349 174.893 175.800 -0.928 0.000 0.956 168 F CA 0.263 57.590 58.000 -1.121 0.000 0.971 168 F CB -1.776 36.543 39.000 -1.136 0.000 0.943 168 F HN 0.266 nan 8.300 nan 0.000 0.766 169 W N -0.645 120.463 121.300 -0.320 0.000 3.248 169 W HA 0.717 5.400 4.660 0.038 0.000 0.311 169 W C -1.420 175.241 176.519 0.237 0.000 1.258 169 W CA -0.887 56.476 57.345 0.030 0.000 1.191 169 W CB 1.299 30.851 29.460 0.153 0.000 1.389 169 W HN -0.112 nan 8.180 nan 0.000 0.561 170 N N 0.233 119.340 118.700 0.678 0.000 2.396 170 N HA 0.637 5.395 4.740 0.029 0.000 0.275 170 N C -1.092 174.855 175.510 0.728 0.000 1.218 170 N CA -0.457 52.977 53.050 0.639 0.000 0.812 170 N CB 2.430 41.188 38.487 0.452 0.000 1.592 170 N HN 0.804 nan 8.380 nan 0.000 0.480 171 G N -0.005 109.230 108.800 0.724 0.000 2.696 171 G HA2 0.686 4.664 3.960 0.029 0.000 0.295 171 G HA3 0.686 4.664 3.960 0.029 0.000 0.295 171 G C -1.409 173.815 174.900 0.540 0.000 1.398 171 G CA -0.524 44.921 45.100 0.575 0.000 0.920 171 G HN 0.541 nan 8.290 nan 0.000 0.492 172 R N 0.294 121.067 120.500 0.455 0.000 2.566 172 R HA 0.435 4.792 4.340 0.029 0.000 0.271 172 R C -1.887 174.664 176.300 0.418 0.000 1.071 172 R CA -0.928 55.433 56.100 0.436 0.000 0.915 172 R CB 2.069 32.606 30.300 0.395 0.000 1.228 172 R HN 0.599 nan 8.270 nan 0.000 0.449 173 W N 5.813 127.264 121.300 0.251 0.000 2.520 173 W HA 0.573 5.249 4.660 0.026 0.000 0.323 173 W C -1.419 175.217 176.519 0.195 0.000 1.062 173 W CA -0.791 56.701 57.345 0.246 0.000 1.215 173 W CB 1.492 31.145 29.460 0.321 0.000 1.340 173 W HN 0.616 nan 8.180 nan 0.000 0.516 174 R N 3.295 123.615 120.500 -0.301 0.000 2.621 174 R HA 0.445 4.802 4.340 0.029 0.000 0.284 174 R C -0.808 175.243 176.300 -0.416 0.000 0.998 174 R CA -0.552 55.438 56.100 -0.182 0.000 0.895 174 R CB 2.368 32.453 30.300 -0.358 0.000 1.195 174 R HN 0.471 nan 8.270 nan 0.000 0.450 175 S N 0.721 116.501 115.700 0.133 0.000 2.541 175 S HA 0.461 4.948 4.470 0.029 0.000 0.280 175 S C -0.949 173.893 174.600 0.402 0.000 1.112 175 S CA -0.955 57.375 58.200 0.216 0.000 0.925 175 S CB 2.402 65.988 63.200 0.645 0.000 1.067 175 S HN 0.659 nan 8.310 nan 0.000 0.479 176 E N 1.789 122.089 120.200 0.167 0.000 2.244 176 E HA 0.409 4.777 4.350 0.029 0.000 0.260 176 E C -2.025 174.542 176.600 -0.055 0.000 0.884 176 E CA -0.559 55.979 56.400 0.229 0.000 0.777 176 E CB 1.068 30.949 29.700 0.302 0.000 1.197 176 E HN 0.739 nan 8.360 nan 0.000 0.416 177 W N 3.835 125.156 121.300 0.034 0.000 2.532 177 W HA 0.427 5.103 4.660 0.027 0.000 0.321 177 W C -0.334 176.034 176.519 -0.252 0.000 1.037 177 W CA -0.697 56.550 57.345 -0.162 0.000 1.220 177 W CB 1.666 31.067 29.460 -0.098 0.000 1.361 177 W HN 0.231 nan 8.180 nan 0.000 0.468 178 K N 3.656 123.904 120.400 -0.253 0.000 2.394 178 K HA 0.467 4.805 4.320 0.029 0.000 0.260 178 K C -1.363 174.970 176.600 -0.444 0.000 0.967 178 K CA -0.803 55.351 56.287 -0.221 0.000 0.855 178 K CB 1.342 33.760 32.500 -0.136 0.000 1.101 178 K HN 0.222 nan 8.250 nan 0.000 0.433 179 F N 1.268 121.175 119.950 -0.072 0.000 2.388 179 F HA 0.224 4.768 4.527 0.028 0.000 0.358 179 F C 0.464 176.245 175.800 -0.032 0.000 1.122 179 F CA -0.728 57.172 58.000 -0.166 0.000 1.056 179 F CB 1.724 40.416 39.000 -0.513 0.000 1.155 179 F HN 0.261 nan 8.300 nan 0.000 0.461 180 T N 5.371 119.982 114.554 0.095 0.000 2.781 180 T HA 0.416 4.783 4.350 0.029 0.000 0.305 180 T C 0.031 174.783 174.700 0.087 0.000 1.001 180 T CA -0.347 61.795 62.100 0.070 0.000 0.950 180 T CB 0.023 68.903 68.868 0.021 0.000 0.955 180 T HN 0.180 nan 8.240 nan 0.000 0.471 181 I N 4.499 125.113 120.570 0.072 0.000 2.452 181 I HA 0.218 4.405 4.170 0.029 0.000 0.287 181 I C 0.943 177.054 176.117 -0.009 0.000 1.079 181 I CA 0.331 61.652 61.300 0.035 0.000 1.387 181 I CB 0.653 38.597 38.000 -0.093 0.000 1.404 181 I HN 0.649 nan 8.210 nan 0.000 0.522 182 T N 4.107 118.670 114.554 0.015 0.000 3.298 182 T HA 0.412 4.779 4.350 0.029 0.000 0.318 182 T C -2.537 172.172 174.700 0.014 0.000 1.165 182 T CA -1.892 60.210 62.100 0.003 0.000 1.557 182 T CB 0.451 69.327 68.868 0.014 0.000 0.898 182 T HN 0.094 nan 8.240 nan 0.000 0.585 183 P HA 0.100 nan 4.420 nan 0.000 0.263 183 P C -1.776 175.539 177.300 0.025 0.000 1.168 183 P CA -0.612 62.499 63.100 0.017 0.000 0.759 183 P CB 0.196 31.896 31.700 -0.000 0.000 0.782 184 P HA 0.127 nan 4.420 nan 0.000 0.258 184 P C -0.659 176.685 177.300 0.074 0.000 1.416 184 P CA 0.412 63.544 63.100 0.053 0.000 0.927 184 P CB 0.284 32.013 31.700 0.047 0.000 1.444 185 T N 0.290 114.890 114.554 0.075 0.000 2.886 185 T HA 0.658 5.026 4.350 0.029 0.000 0.292 185 T C -0.706 174.066 174.700 0.119 0.000 1.012 185 T CA -0.460 61.700 62.100 0.099 0.000 0.982 185 T CB 2.095 71.009 68.868 0.076 0.000 1.018 185 T HN -0.042 nan 8.240 nan 0.000 0.451 186 A N 3.120 126.049 122.820 0.182 0.000 2.305 186 A HA 0.666 5.003 4.320 0.029 0.000 0.322 186 A C -0.118 177.555 177.584 0.148 0.000 1.187 186 A CA -0.794 51.367 52.037 0.207 0.000 0.825 186 A CB 0.629 19.862 19.000 0.389 0.000 1.164 186 A HN 0.622 nan 8.150 nan 0.000 0.498 187 Q N 1.164 121.017 119.800 0.089 0.000 2.286 187 Q HA 0.391 4.748 4.340 0.029 0.000 0.257 187 Q C -0.711 175.272 176.000 -0.029 0.000 0.941 187 Q CA -0.095 55.728 55.803 0.032 0.000 0.912 187 Q CB 1.543 30.286 28.738 0.008 0.000 1.192 187 Q HN 0.419 nan 8.270 nan 0.000 0.410 188 V N 1.569 121.445 119.914 -0.063 0.000 2.409 188 V HA 0.737 4.874 4.120 0.029 0.000 0.291 188 V C -0.347 175.633 176.094 -0.190 0.000 1.020 188 V CA -0.778 61.401 62.300 -0.202 0.000 0.848 188 V CB 1.464 33.235 31.823 -0.087 0.000 0.990 188 V HN 0.818 nan 8.190 nan 0.000 0.430 189 A N 4.012 126.664 122.820 -0.281 0.000 2.386 189 A HA 1.036 5.373 4.320 0.029 0.000 0.311 189 A C -0.361 176.967 177.584 -0.427 0.000 1.068 189 A CA -0.186 51.686 52.037 -0.276 0.000 0.743 189 A CB 1.889 20.773 19.000 -0.194 0.000 1.258 189 A HN 1.530 nan 8.150 nan 0.000 0.429 190 A N 0.824 123.311 122.820 -0.556 0.000 2.606 190 A HA 0.744 5.081 4.320 0.029 0.000 0.293 190 A C -1.527 175.693 177.584 -0.607 0.000 1.082 190 A CA -0.465 51.063 52.037 -0.849 0.000 0.685 190 A CB 1.450 19.238 19.000 -2.019 0.000 1.284 190 A HN 1.471 nan 8.150 nan 0.000 0.408 191 V N 1.913 121.511 119.914 -0.527 0.000 2.525 191 V HA 0.470 4.607 4.120 0.029 0.000 0.299 191 V C -0.635 175.221 176.094 -0.397 0.000 1.034 191 V CA -0.262 61.817 62.300 -0.369 0.000 0.863 191 V CB 1.276 32.949 31.823 -0.249 0.000 0.999 191 V HN 0.732 nan 8.190 nan 0.000 0.423 192 L N 4.673 125.635 121.223 -0.434 0.000 2.317 192 L HA 0.701 5.058 4.340 0.029 0.000 0.281 192 L C -0.227 176.360 176.870 -0.471 0.000 1.024 192 L CA -0.624 53.906 54.840 -0.516 0.000 0.810 192 L CB 1.627 43.329 42.059 -0.594 0.000 1.240 192 L HN 0.526 nan 8.230 nan 0.000 0.427 193 K N 4.127 124.195 120.400 -0.554 0.000 2.468 193 K HA 0.721 5.058 4.320 0.029 0.000 0.252 193 K C -1.387 175.061 176.600 -0.254 0.000 0.932 193 K CA -0.522 55.594 56.287 -0.284 0.000 0.794 193 K CB 3.026 35.370 32.500 -0.260 0.000 1.241 193 K HN 0.440 nan 8.250 nan 0.000 0.428 194 I N 1.789 122.375 120.570 0.026 0.000 2.647 194 I HA 0.311 4.499 4.170 0.029 0.000 0.295 194 I C -0.995 175.221 176.117 0.164 0.000 1.078 194 I CA -0.738 60.655 61.300 0.155 0.000 1.048 194 I CB 2.431 40.590 38.000 0.266 0.000 1.239 194 I HN 0.514 nan 8.210 nan 0.000 0.421 195 Q N 4.834 124.757 119.800 0.205 0.000 2.271 195 Q HA 0.671 5.028 4.340 0.029 0.000 0.268 195 Q C -2.159 174.010 176.000 0.282 0.000 1.021 195 Q CA -0.554 55.374 55.803 0.208 0.000 0.802 195 Q CB 2.919 31.757 28.738 0.167 0.000 1.282 195 Q HN 0.515 nan 8.270 nan 0.000 0.431 196 V N 3.387 123.474 119.914 0.288 0.000 2.656 196 V HA 0.454 4.591 4.120 0.029 0.000 0.307 196 V C -0.989 175.356 176.094 0.417 0.000 1.051 196 V CA -0.678 61.835 62.300 0.355 0.000 0.893 196 V CB 1.934 33.933 31.823 0.293 0.000 0.999 196 V HN 0.813 nan 8.190 nan 0.000 0.426 197 H N 3.810 123.105 119.070 0.376 0.000 2.658 197 H HA 0.508 5.081 4.556 0.028 0.000 0.337 197 H C -2.154 173.516 175.328 0.570 0.000 1.009 197 H CA -0.545 55.739 56.048 0.395 0.000 1.231 197 H CB 1.731 31.683 29.762 0.316 0.000 1.508 197 H HN 0.725 nan 8.280 nan 0.000 0.517 198 Y N 6.339 126.803 120.300 0.274 0.000 2.350 198 Y HA 0.217 4.789 4.550 0.036 0.000 0.338 198 Y C -1.288 174.684 175.900 0.121 0.000 0.961 198 Y CA -0.726 57.477 58.100 0.170 0.000 1.100 198 Y CB 0.779 39.317 38.460 0.130 0.000 1.179 198 Y HN 0.680 nan 8.280 nan 0.000 0.454 199 Y N 2.437 122.345 120.300 -0.654 0.000 2.777 199 Y HA 0.397 4.964 4.550 0.028 0.000 0.248 199 Y C -0.393 175.196 175.900 -0.518 0.000 1.127 199 Y CA -0.910 56.937 58.100 -0.422 0.000 1.149 199 Y CB -0.242 38.023 38.460 -0.325 0.000 1.230 199 Y HN 0.536 nan 8.280 nan 0.000 0.586 200 E N 2.771 122.413 120.200 -0.930 0.000 2.220 200 E HA 0.018 4.385 4.350 0.029 0.000 0.272 200 E C -0.315 176.073 176.600 -0.352 0.000 1.099 200 E CA 0.118 56.020 56.400 -0.830 0.000 0.907 200 E CB 0.104 29.477 29.700 -0.546 0.000 1.022 200 E HN 0.408 nan 8.360 nan 0.000 0.428 201 D N 3.045 123.239 120.400 -0.343 0.000 2.686 201 D HA -0.198 4.460 4.640 0.029 0.000 0.235 201 D C -0.095 176.190 176.300 -0.025 0.000 1.160 201 D CA 1.469 55.386 54.000 -0.139 0.000 0.645 201 D CB -1.099 39.644 40.800 -0.095 0.000 1.039 201 D HN 0.720 nan 8.370 nan 0.000 0.423 202 G N -0.274 108.528 108.800 0.002 0.000 2.325 202 G HA2 0.401 4.378 3.960 0.029 0.000 0.295 202 G HA3 0.401 4.378 3.960 0.029 0.000 0.295 202 G C -1.687 173.305 174.900 0.154 0.000 1.274 202 G CA -0.437 44.716 45.100 0.089 0.000 0.857 202 G HN 0.198 nan 8.290 nan 0.000 0.499 203 N N -0.569 118.251 118.700 0.200 0.000 2.594 203 N HA 0.514 5.271 4.740 0.029 0.000 0.280 203 N C -1.579 174.099 175.510 0.281 0.000 1.156 203 N CA -0.288 52.939 53.050 0.295 0.000 0.831 203 N CB 1.772 40.392 38.487 0.222 0.000 1.379 203 N HN 0.534 nan 8.380 nan 0.000 0.536 204 V N 3.353 123.492 119.914 0.375 0.000 2.540 204 V HA 0.557 4.694 4.120 0.029 0.000 0.302 204 V C -0.504 175.803 176.094 0.354 0.000 1.035 204 V CA -0.547 61.929 62.300 0.294 0.000 0.873 204 V CB 1.771 33.746 31.823 0.254 0.000 0.992 204 V HN 0.561 nan 8.190 nan 0.000 0.428 205 Q N 3.297 123.237 119.800 0.233 0.000 2.347 205 Q HA 0.560 4.917 4.340 0.029 0.000 0.271 205 Q C -1.442 174.649 176.000 0.151 0.000 1.064 205 Q CA -0.960 54.976 55.803 0.222 0.000 0.800 205 Q CB 3.220 32.045 28.738 0.146 0.000 1.304 205 Q HN 0.593 nan 8.270 nan 0.000 0.438 206 L N 2.670 123.998 121.223 0.174 0.000 2.265 206 L HA 0.461 4.819 4.340 0.029 0.000 0.288 206 L C -1.355 175.595 176.870 0.134 0.000 1.058 206 L CA -0.253 54.669 54.840 0.138 0.000 0.809 206 L CB 1.311 43.482 42.059 0.186 0.000 1.179 206 L HN 0.418 nan 8.230 nan 0.000 0.429 207 V N 4.767 124.739 119.914 0.097 0.000 2.483 207 V HA 0.711 4.848 4.120 0.029 0.000 0.297 207 V C -0.275 175.882 176.094 0.105 0.000 1.027 207 V CA -0.308 62.050 62.300 0.097 0.000 0.855 207 V CB 1.486 33.349 31.823 0.067 0.000 0.995 207 V HN 0.871 nan 8.190 nan 0.000 0.424 208 S N 3.518 119.303 115.700 0.141 0.000 2.556 208 S HA 0.879 5.366 4.470 0.029 0.000 0.271 208 S C -1.332 173.405 174.600 0.228 0.000 1.135 208 S CA -0.519 57.781 58.200 0.168 0.000 0.858 208 S CB 1.631 64.950 63.200 0.198 0.000 1.114 208 S HN 1.219 nan 8.310 nan 0.000 0.468 209 H N 0.470 119.576 119.070 0.061 0.000 3.042 209 H HA 0.724 5.298 4.556 0.030 0.000 0.346 209 H C -1.399 173.824 175.328 -0.175 0.000 1.294 209 H CA -0.878 55.118 56.048 -0.086 0.000 1.141 209 H CB 1.263 30.944 29.762 -0.135 0.000 1.872 209 H HN 0.598 nan 8.280 nan 0.000 0.541 210 K N 1.700 121.866 120.400 -0.390 0.000 2.501 210 K HA 0.284 4.621 4.320 0.029 0.000 0.252 210 K C -1.613 174.808 176.600 -0.298 0.000 0.934 210 K CA -0.844 55.185 56.287 -0.431 0.000 0.797 210 K CB 1.725 33.841 32.500 -0.639 0.000 1.270 210 K HN 0.721 nan 8.250 nan 0.000 0.431 211 D N 4.065 124.346 120.400 -0.198 0.000 2.177 211 D HA 0.317 4.974 4.640 0.029 0.000 0.247 211 D C -0.028 176.142 176.300 -0.216 0.000 1.063 211 D CA -0.207 53.680 54.000 -0.187 0.000 0.867 211 D CB 1.144 41.880 40.800 -0.106 0.000 1.168 211 D HN 0.336 nan 8.370 nan 0.000 0.445 212 I N 1.466 121.859 120.570 -0.295 0.000 2.441 212 I HA 0.287 4.474 4.170 0.029 0.000 0.295 212 I C 0.024 176.018 176.117 -0.204 0.000 0.994 212 I CA -0.581 60.570 61.300 -0.250 0.000 1.144 212 I CB 1.664 39.438 38.000 -0.378 0.000 1.314 212 I HN 0.263 nan 8.210 nan 0.000 0.445 213 Q N 4.347 124.085 119.800 -0.103 0.000 2.304 213 Q HA 0.514 4.871 4.340 0.029 0.000 0.270 213 Q C -1.853 174.138 176.000 -0.016 0.000 1.035 213 Q CA -0.372 55.387 55.803 -0.073 0.000 0.781 213 Q CB 2.526 31.228 28.738 -0.060 0.000 1.261 213 Q HN 0.689 nan 8.270 nan 0.000 0.444 214 D N 0.431 120.831 120.400 -0.001 0.000 2.779 214 D HA 0.512 5.170 4.640 0.029 0.000 0.331 214 D C -1.758 174.573 176.300 0.052 0.000 1.331 214 D CA 0.014 54.043 54.000 0.048 0.000 0.866 214 D CB 1.969 42.833 40.800 0.105 0.000 1.409 214 D HN 0.549 nan 8.370 nan 0.000 0.486 215 S N -0.790 114.961 115.700 0.086 0.000 2.550 215 S HA 0.786 5.273 4.470 0.029 0.000 0.270 215 S C -1.056 173.631 174.600 0.146 0.000 1.145 215 S CA -0.628 57.635 58.200 0.104 0.000 0.852 215 S CB 1.238 64.485 63.200 0.080 0.000 1.119 215 S HN 0.820 nan 8.310 nan 0.000 0.465 216 V N -0.993 119.037 119.914 0.194 0.000 3.007 216 V HA 0.637 4.775 4.120 0.029 0.000 0.311 216 V C -0.767 175.453 176.094 0.210 0.000 1.120 216 V CA -1.112 61.323 62.300 0.226 0.000 0.980 216 V CB 1.682 33.714 31.823 0.348 0.000 1.033 216 V HN 0.926 nan 8.190 nan 0.000 0.429 217 Q N 1.203 121.100 119.800 0.161 0.000 2.337 217 Q HA 0.426 4.783 4.340 0.029 0.000 0.270 217 Q C -0.388 175.705 176.000 0.155 0.000 1.002 217 Q CA 0.178 56.059 55.803 0.130 0.000 0.888 217 Q CB 2.036 30.826 28.738 0.087 0.000 1.222 217 Q HN 0.784 nan 8.270 nan 0.000 0.400 218 V N 1.995 121.998 119.914 0.149 0.000 2.581 218 V HA 0.551 4.688 4.120 0.029 0.000 0.303 218 V C -0.185 175.997 176.094 0.147 0.000 1.041 218 V CA 0.159 62.563 62.300 0.174 0.000 0.907 218 V CB 1.971 33.907 31.823 0.188 0.000 0.994 218 V HN 0.921 nan 8.190 nan 0.000 0.442 219 S N 2.823 118.622 115.700 0.165 0.000 4.019 219 S HA 0.353 4.840 4.470 0.029 0.000 0.199 219 S C 0.090 174.774 174.600 0.140 0.000 1.177 219 S CA 0.301 58.568 58.200 0.111 0.000 1.478 219 S CB 0.746 63.959 63.200 0.022 0.000 1.580 219 S HN 0.922 nan 8.310 nan 0.000 0.766 220 S N 1.994 117.678 115.700 -0.028 0.000 2.603 220 S HA 0.131 4.618 4.470 0.029 0.000 0.268 220 S C 0.930 175.209 174.600 -0.534 0.000 1.317 220 S CA 0.119 58.231 58.200 -0.146 0.000 1.012 220 S CB 0.290 63.398 63.200 -0.153 0.000 0.926 220 S HN 0.604 nan 8.310 nan 0.000 0.539 221 D N 3.132 123.032 120.400 -0.834 0.000 2.106 221 D HA -0.162 4.495 4.640 0.029 0.000 0.191 221 D C 1.932 177.640 176.300 -0.987 0.000 0.997 221 D CA 1.714 54.726 54.000 -1.647 0.000 0.834 221 D CB -1.050 38.986 40.800 -1.274 0.000 0.956 221 D HN 0.340 nan 8.370 nan 0.000 0.448 222 V N 0.595 120.166 119.914 -0.572 0.000 2.358 222 V HA -0.235 3.903 4.120 0.029 0.000 0.246 222 V C 2.768 178.654 176.094 -0.347 0.000 1.047 222 V CA 1.983 64.050 62.300 -0.387 0.000 1.035 222 V CB -0.818 30.854 31.823 -0.253 0.000 0.658 222 V HN 0.180 nan 8.190 nan 0.000 0.452 223 Q N 0.239 119.851 119.800 -0.313 0.000 2.119 223 Q HA -0.146 4.211 4.340 0.029 0.000 0.201 223 Q C 2.158 177.987 176.000 -0.285 0.000 0.972 223 Q CA 2.322 57.985 55.803 -0.233 0.000 0.847 223 Q CB -0.603 28.041 28.738 -0.157 0.000 0.903 223 Q HN 0.666 nan 8.270 nan 0.000 0.433 224 T N 0.187 114.491 114.554 -0.416 0.000 2.737 224 T HA -0.080 4.287 4.350 0.029 0.000 0.265 224 T C 1.773 176.009 174.700 -0.774 0.000 1.038 224 T CA 1.290 63.065 62.100 -0.542 0.000 1.144 224 T CB -0.681 67.880 68.868 -0.512 0.000 0.866 224 T HN 0.442 nan 8.240 nan 0.000 0.434 225 A N 2.129 124.537 122.820 -0.688 0.000 1.903 225 A HA -0.254 4.083 4.320 0.029 0.000 0.219 225 A C 2.258 179.654 177.584 -0.312 0.000 1.191 225 A CA 2.030 53.766 52.037 -0.502 0.000 0.638 225 A CB -0.590 18.194 19.000 -0.360 0.000 0.823 225 A HN 0.503 nan 8.150 nan 0.000 0.451 226 K N -0.720 119.527 120.400 -0.254 0.000 2.057 226 K HA -0.144 4.193 4.320 0.029 0.000 0.207 226 K C 2.027 178.556 176.600 -0.118 0.000 1.049 226 K CA 1.377 57.571 56.287 -0.154 0.000 0.931 226 K CB -0.161 32.264 32.500 -0.124 0.000 0.714 226 K HN 0.448 nan 8.250 nan 0.000 0.440 227 E N 0.498 120.621 120.200 -0.128 0.000 2.051 227 E HA -0.155 4.212 4.350 0.029 0.000 0.192 227 E C 2.003 178.660 176.600 0.094 0.000 0.991 227 E CA 1.266 57.656 56.400 -0.016 0.000 0.799 227 E CB -0.301 29.404 29.700 0.008 0.000 0.748 227 E HN 0.378 nan 8.360 nan 0.000 0.449 228 F N 0.259 120.060 119.950 -0.249 0.000 2.102 228 F HA -0.205 4.339 4.527 0.029 0.000 0.298 228 F C 2.430 178.019 175.800 -0.352 0.000 1.105 228 F CA 0.092 57.845 58.000 -0.412 0.000 1.239 228 F CB -0.179 38.293 39.000 -0.881 0.000 0.991 228 F HN 0.015 nan 8.300 nan 0.000 0.474 229 I N 0.737 121.224 120.570 -0.139 0.000 2.286 229 I HA -0.279 3.908 4.170 0.029 0.000 0.248 229 I C 2.210 178.134 176.117 -0.321 0.000 1.115 229 I CA 1.457 62.571 61.300 -0.310 0.000 1.392 229 I CB -0.595 37.273 38.000 -0.221 0.000 1.065 229 I HN -0.055 nan 8.210 nan 0.000 0.418 230 K N 0.559 120.866 120.400 -0.155 0.000 2.057 230 K HA -0.128 4.209 4.320 0.029 0.000 0.206 230 K C 2.000 178.538 176.600 -0.105 0.000 1.050 230 K CA 1.293 57.521 56.287 -0.097 0.000 0.935 230 K CB -0.048 32.435 32.500 -0.029 0.000 0.715 230 K HN 0.098 nan 8.250 nan 0.000 0.439 231 I N 1.252 121.765 120.570 -0.094 0.000 2.179 231 I HA -0.261 3.926 4.170 0.029 0.000 0.242 231 I C 2.242 178.189 176.117 -0.283 0.000 1.088 231 I CA 1.459 62.710 61.300 -0.082 0.000 1.357 231 I CB -0.894 37.122 38.000 0.027 0.000 1.051 231 I HN 0.230 nan 8.210 nan 0.000 0.409 232 I N 0.652 120.841 120.570 -0.634 0.000 2.208 232 I HA -0.324 3.863 4.170 0.029 0.000 0.245 232 I C 2.634 178.504 176.117 -0.411 0.000 1.097 232 I CA 1.589 62.302 61.300 -0.979 0.000 1.363 232 I CB -0.386 36.901 38.000 -1.187 0.000 1.051 232 I HN 0.340 nan 8.210 nan 0.000 0.413 233 E N 1.217 121.169 120.200 -0.414 0.000 2.047 233 E HA -0.239 4.128 4.350 0.029 0.000 0.191 233 E C 1.949 178.587 176.600 0.062 0.000 0.987 233 E CA 1.441 57.763 56.400 -0.130 0.000 0.799 233 E CB 0.059 29.723 29.700 -0.062 0.000 0.752 233 E HN 0.416 nan 8.360 nan 0.000 0.449 234 N N 0.634 119.361 118.700 0.044 0.000 2.120 234 N HA -0.149 4.608 4.740 0.029 0.000 0.188 234 N C 1.615 177.229 175.510 0.173 0.000 1.024 234 N CA 1.448 54.560 53.050 0.104 0.000 0.852 234 N CB -0.534 38.004 38.487 0.084 0.000 1.003 234 N HN 0.282 nan 8.380 nan 0.000 0.424 235 A N 1.342 124.296 122.820 0.223 0.000 1.873 235 A HA -0.109 4.228 4.320 0.029 0.000 0.215 235 A C 2.073 179.911 177.584 0.423 0.000 1.186 235 A CA 1.296 53.543 52.037 0.351 0.000 0.616 235 A CB -0.463 18.885 19.000 0.580 0.000 0.823 235 A HN 0.321 nan 8.150 nan 0.000 0.442 236 E N -0.079 120.402 120.200 0.469 0.000 2.106 236 E HA -0.163 4.204 4.350 0.029 0.000 0.192 236 E C 1.691 178.524 176.600 0.388 0.000 0.984 236 E CA 1.041 57.782 56.400 0.569 0.000 0.806 236 E CB -0.222 29.836 29.700 0.597 0.000 0.750 236 E HN 0.509 nan 8.360 nan 0.000 0.458 237 N N 1.150 120.006 118.700 0.260 0.000 2.142 237 N HA -0.178 4.579 4.740 0.029 0.000 0.186 237 N C 1.693 177.314 175.510 0.186 0.000 1.023 237 N CA 0.905 54.061 53.050 0.177 0.000 0.852 237 N CB -0.214 38.358 38.487 0.142 0.000 0.998 237 N HN 0.284 nan 8.380 nan 0.000 0.424 238 E N -0.386 119.946 120.200 0.219 0.000 2.085 238 E HA -0.240 4.127 4.350 0.029 0.000 0.194 238 E C 1.795 178.553 176.600 0.264 0.000 0.994 238 E CA 0.927 57.451 56.400 0.207 0.000 0.801 238 E CB -0.158 29.662 29.700 0.201 0.000 0.743 238 E HN 0.366 nan 8.360 nan 0.000 0.453 239 Y N 1.458 121.876 120.300 0.197 0.000 2.163 239 Y HA -0.190 4.379 4.550 0.033 0.000 0.288 239 Y C 2.107 178.137 175.900 0.217 0.000 1.136 239 Y CA 2.095 60.322 58.100 0.213 0.000 1.147 239 Y CB -0.508 38.133 38.460 0.301 0.000 0.987 239 Y HN 0.092 nan 8.280 nan 0.000 0.509 240 Q N -0.863 119.011 119.800 0.124 0.000 2.096 240 Q HA -0.179 4.178 4.340 0.029 0.000 0.204 240 Q C 2.168 178.166 176.000 -0.002 0.000 0.982 240 Q CA 2.426 58.218 55.803 -0.018 0.000 0.850 240 Q CB -0.365 28.379 28.738 0.010 0.000 0.901 240 Q HN 0.410 nan 8.270 nan 0.000 0.422 241 T N 0.657 115.243 114.554 0.054 0.000 2.746 241 T HA -0.178 4.189 4.350 0.029 0.000 0.267 241 T C 1.879 176.612 174.700 0.055 0.000 1.039 241 T CA 1.264 63.394 62.100 0.049 0.000 1.142 241 T CB -0.327 68.580 68.868 0.065 0.000 0.866 241 T HN 0.427 nan 8.240 nan 0.000 0.444 242 A N 0.838 123.706 122.820 0.079 0.000 1.933 242 A HA -0.001 4.337 4.320 0.029 0.000 0.218 242 A C 2.268 179.888 177.584 0.059 0.000 1.175 242 A CA 1.114 53.202 52.037 0.084 0.000 0.628 242 A CB -0.719 18.363 19.000 0.137 0.000 0.814 242 A HN 0.529 nan 8.150 nan 0.000 0.444 243 I N -0.463 120.113 120.570 0.011 0.000 2.202 243 I HA -0.217 3.970 4.170 0.029 0.000 0.242 243 I C 2.681 178.900 176.117 0.169 0.000 1.091 243 I CA 1.405 62.729 61.300 0.039 0.000 1.368 243 I CB -0.255 37.706 38.000 -0.065 0.000 1.058 243 I HN 0.226 nan 8.210 nan 0.000 0.410 244 S N 0.284 116.042 115.700 0.095 0.000 2.370 244 S HA -0.219 4.268 4.470 0.029 0.000 0.226 244 S C 1.837 176.504 174.600 0.111 0.000 1.033 244 S CA 1.409 59.660 58.200 0.086 0.000 1.011 244 S CB -0.306 62.899 63.200 0.008 0.000 0.852 244 S HN 0.469 nan 8.310 nan 0.000 0.457 245 E N 1.029 121.277 120.200 0.080 0.000 2.150 245 E HA -0.096 4.271 4.350 0.029 0.000 0.193 245 E C 1.750 178.391 176.600 0.068 0.000 0.985 245 E CA 0.783 57.223 56.400 0.066 0.000 0.814 245 E CB -0.153 29.578 29.700 0.052 0.000 0.752 245 E HN 0.363 nan 8.360 nan 0.000 0.466 246 N N 0.235 118.976 118.700 0.068 0.000 2.142 246 N HA -0.134 4.623 4.740 0.029 0.000 0.186 246 N C 1.554 177.060 175.510 -0.007 0.000 1.023 246 N CA 0.980 54.038 53.050 0.014 0.000 0.852 246 N CB -0.393 38.075 38.487 -0.031 0.000 0.998 246 N HN 0.239 nan 8.380 nan 0.000 0.424 247 Y N 1.307 121.598 120.300 -0.015 0.000 2.165 247 Y HA -0.227 4.333 4.550 0.015 0.000 0.286 247 Y C 2.724 178.612 175.900 -0.019 0.000 1.155 247 Y CA 1.585 59.669 58.100 -0.026 0.000 1.164 247 Y CB -0.179 38.257 38.460 -0.040 0.000 0.978 247 Y HN 0.088 nan 8.280 nan 0.000 0.513 248 Q N -0.361 119.529 119.800 0.150 0.000 2.079 248 Q HA -0.136 4.221 4.340 0.029 0.000 0.200 248 Q C 2.098 178.135 176.000 0.063 0.000 0.974 248 Q CA 2.353 58.208 55.803 0.087 0.000 0.840 248 Q CB -0.421 28.354 28.738 0.062 0.000 0.898 248 Q HN 0.334 nan 8.270 nan 0.000 0.430 249 T N 0.185 114.769 114.554 0.049 0.000 2.777 249 T HA -0.080 4.287 4.350 0.029 0.000 0.266 249 T C 1.686 176.407 174.700 0.035 0.000 1.040 249 T CA 1.465 63.587 62.100 0.036 0.000 1.141 249 T CB -0.163 68.719 68.868 0.025 0.000 0.868 249 T HN 0.289 nan 8.240 nan 0.000 0.444 250 M N 1.035 120.645 119.600 0.015 0.000 2.159 250 M HA -0.086 4.411 4.480 0.029 0.000 0.263 250 M C 2.543 178.888 176.300 0.074 0.000 1.063 250 M CA 1.229 56.537 55.300 0.014 0.000 1.110 250 M CB -0.339 32.218 32.600 -0.072 0.000 1.374 250 M HN 0.157 nan 8.290 nan 0.000 0.411 251 S N 0.132 115.875 115.700 0.071 0.000 2.357 251 S HA -0.092 4.395 4.470 0.029 0.000 0.221 251 S C 1.307 175.994 174.600 0.145 0.000 1.031 251 S CA 1.096 59.360 58.200 0.107 0.000 0.982 251 S CB -0.231 63.012 63.200 0.071 0.000 0.853 251 S HN 0.428 nan 8.310 nan 0.000 0.458 252 D N 0.309 120.766 120.400 0.094 0.000 2.333 252 D HA 0.133 4.790 4.640 0.029 0.000 0.208 252 D C 1.387 177.724 176.300 0.062 0.000 0.984 252 D CA 0.799 54.844 54.000 0.074 0.000 0.873 252 D CB 0.173 41.004 40.800 0.051 0.000 0.935 252 D HN 0.331 nan 8.370 nan 0.000 0.521 253 T N -1.111 113.482 114.554 0.066 0.000 3.361 253 T HA 0.019 4.386 4.350 0.029 0.000 0.241 253 T C 1.896 176.625 174.700 0.048 0.000 0.998 253 T CA 0.461 62.587 62.100 0.044 0.000 1.215 253 T CB -0.275 68.612 68.868 0.032 0.000 1.196 253 T HN -0.092 nan 8.240 nan 0.000 0.376 254 T N 2.653 117.246 114.554 0.064 0.000 2.674 254 T HA -0.032 4.335 4.350 0.029 0.000 0.265 254 T C 1.629 176.390 174.700 0.102 0.000 1.039 254 T CA 1.293 63.433 62.100 0.066 0.000 1.150 254 T CB -0.518 68.387 68.868 0.062 0.000 0.864 254 T HN 0.230 nan 8.240 nan 0.000 0.427 255 F N 2.244 122.189 119.950 -0.007 0.000 2.102 255 F HA -0.007 4.522 4.527 0.003 0.000 0.298 255 F C 2.196 177.995 175.800 -0.001 0.000 1.105 255 F CA 1.176 59.174 58.000 -0.004 0.000 1.239 255 F CB -0.303 38.695 39.000 -0.002 0.000 0.991 255 F HN -0.040 nan 8.300 nan 0.000 0.474 256 K N 0.052 120.413 120.400 -0.064 0.000 2.063 256 K HA -0.175 4.163 4.320 0.029 0.000 0.208 256 K C 2.201 178.704 176.600 -0.162 0.000 1.048 256 K CA 1.379 57.569 56.287 -0.160 0.000 0.928 256 K CB -0.581 31.902 32.500 -0.029 0.000 0.713 256 K HN 0.363 nan 8.250 nan 0.000 0.442 257 A N 0.978 123.744 122.820 -0.089 0.000 2.066 257 A HA -0.041 4.296 4.320 0.029 0.000 0.218 257 A C 2.003 179.534 177.584 -0.088 0.000 1.157 257 A CA 0.841 52.837 52.037 -0.069 0.000 0.670 257 A CB -0.352 18.630 19.000 -0.031 0.000 0.804 257 A HN 0.142 nan 8.150 nan 0.000 0.453 258 L N -1.613 119.536 121.223 -0.122 0.000 2.072 258 L HA 0.023 4.380 4.340 0.029 0.000 0.205 258 L C 1.501 178.292 176.870 -0.133 0.000 1.079 258 L CA 0.937 55.713 54.840 -0.106 0.000 0.752 258 L CB -0.046 41.963 42.059 -0.084 0.000 0.906 258 L HN 0.390 nan 8.230 nan 0.000 0.436 259 R N -0.477 119.891 120.500 -0.219 0.000 2.566 259 R HA 0.334 4.691 4.340 0.029 0.000 0.271 259 R C -0.834 175.349 176.300 -0.196 0.000 1.071 259 R CA -0.697 55.295 56.100 -0.178 0.000 0.915 259 R CB 1.578 31.781 30.300 -0.162 0.000 1.228 259 R HN -0.008 nan 8.270 nan 0.000 0.449 260 R N 2.034 122.461 120.500 -0.122 0.000 2.694 260 R HA 0.019 4.376 4.340 0.029 0.000 0.268 260 R C 0.949 177.195 176.300 -0.090 0.000 1.061 260 R CA 0.066 56.107 56.100 -0.099 0.000 1.133 260 R CB 0.677 30.938 30.300 -0.067 0.000 1.020 260 R HN 0.661 nan 8.270 nan 0.000 0.475 261 Q N 0.585 120.343 119.800 -0.069 0.000 2.046 261 Q HA -0.005 4.353 4.340 0.029 0.000 0.200 261 Q C 0.278 176.264 176.000 -0.022 0.000 0.975 261 Q CA 1.076 56.856 55.803 -0.039 0.000 0.836 261 Q CB 0.163 28.889 28.738 -0.019 0.000 0.896 261 Q HN 0.417 nan 8.270 nan 0.000 0.428 262 L N -0.232 120.975 121.223 -0.026 0.000 2.376 262 L HA 0.450 4.808 4.340 0.029 0.000 0.258 262 L C -2.433 174.417 176.870 -0.034 0.000 1.013 262 L CA -2.540 52.286 54.840 -0.022 0.000 0.822 262 L CB 2.027 44.078 42.059 -0.014 0.000 1.388 262 L HN -0.135 nan 8.230 nan 0.000 0.413 263 P HA -0.014 nan 4.420 nan 0.000 0.271 263 P C 0.929 178.204 177.300 -0.042 0.000 1.238 263 P CA -0.453 62.617 63.100 -0.051 0.000 0.794 263 P CB 0.432 32.091 31.700 -0.069 0.000 0.959 264 V N -1.679 118.210 119.914 -0.042 0.000 2.568 264 V HA -0.238 3.899 4.120 0.029 0.000 0.253 264 V C 1.766 177.841 176.094 -0.031 0.000 1.072 264 V CA 2.435 64.714 62.300 -0.034 0.000 1.084 264 V CB -2.556 29.247 31.823 -0.034 0.000 0.676 264 V HN 0.696 nan 8.190 nan 0.000 0.469 265 T N -2.587 111.945 114.554 -0.037 0.000 3.051 265 T HA -0.081 4.286 4.350 0.029 0.000 0.269 265 T C 1.304 175.989 174.700 -0.025 0.000 1.127 265 T CA 0.866 62.946 62.100 -0.033 0.000 1.107 265 T CB -0.594 68.249 68.868 -0.041 0.000 0.898 265 T HN 0.615 nan 8.240 nan 0.000 0.517 266 R N 0.109 120.595 120.500 -0.024 0.000 3.875 266 R HA -0.132 4.225 4.340 0.029 0.000 0.321 266 R C -0.051 176.242 176.300 -0.012 0.000 1.196 266 R CA 1.040 57.130 56.100 -0.016 0.000 0.868 266 R CB -2.623 27.670 30.300 -0.012 0.000 1.333 266 R HN 0.571 nan 8.270 nan 0.000 0.522 267 T N -0.530 114.014 114.554 -0.017 0.000 2.906 267 T HA 0.413 4.780 4.350 0.029 0.000 0.295 267 T C -0.335 174.356 174.700 -0.014 0.000 1.075 267 T CA -0.883 61.211 62.100 -0.010 0.000 1.005 267 T CB 1.446 70.308 68.868 -0.010 0.000 1.136 267 T HN 0.085 nan 8.240 nan 0.000 0.498 268 K N 1.893 122.296 120.400 0.005 0.000 2.344 268 K HA 0.250 4.587 4.320 0.029 0.000 0.260 268 K C 0.316 176.898 176.600 -0.030 0.000 0.988 268 K CA -0.165 56.131 56.287 0.014 0.000 0.909 268 K CB 0.346 32.886 32.500 0.067 0.000 0.968 268 K HN 0.511 nan 8.250 nan 0.000 0.505 269 I N 1.611 122.126 120.570 -0.090 0.000 2.648 269 I HA -0.124 4.064 4.170 0.029 0.000 0.284 269 I C 0.622 176.604 176.117 -0.224 0.000 1.153 269 I CA 0.128 61.250 61.300 -0.297 0.000 1.426 269 I CB 0.271 37.847 38.000 -0.707 0.000 1.381 269 I HN 0.514 nan 8.210 nan 0.000 0.571 270 D N 5.964 126.247 120.400 -0.195 0.000 2.422 270 D HA 0.050 4.707 4.640 0.029 0.000 0.227 270 D C 0.472 176.719 176.300 -0.088 0.000 1.190 270 D CA -0.201 53.760 54.000 -0.065 0.000 0.905 270 D CB 0.386 41.164 40.800 -0.037 0.000 1.034 270 D HN 0.329 nan 8.370 nan 0.000 0.507 271 W N 2.724 124.023 121.300 -0.001 0.000 2.402 271 W HA -0.094 4.583 4.660 0.027 0.000 0.286 271 W C 1.783 178.302 176.519 -0.000 0.000 1.221 271 W CA 0.118 57.463 57.345 -0.001 0.000 1.257 271 W CB -0.150 29.310 29.460 -0.000 0.000 1.120 271 W HN 0.391 nan 8.180 nan 0.000 0.551 272 N N 0.531 119.346 118.700 0.191 0.000 2.166 272 N HA -0.179 4.578 4.740 0.029 0.000 0.186 272 N C 1.536 177.083 175.510 0.061 0.000 1.019 272 N CA 1.455 54.572 53.050 0.112 0.000 0.856 272 N CB -0.765 37.769 38.487 0.079 0.000 0.993 272 N HN 0.228 nan 8.380 nan 0.000 0.426 273 K N 0.565 120.980 120.400 0.025 0.000 2.026 273 K HA -0.051 4.286 4.320 0.029 0.000 0.208 273 K C 1.892 178.476 176.600 -0.026 0.000 1.048 273 K CA 0.814 57.094 56.287 -0.012 0.000 0.929 273 K CB -0.225 32.250 32.500 -0.041 0.000 0.713 273 K HN -0.022 nan 8.250 nan 0.000 0.439 274 I N 1.236 121.772 120.570 -0.057 0.000 2.454 274 I HA -0.213 3.974 4.170 0.029 0.000 0.254 274 I C 1.568 177.686 176.117 0.002 0.000 1.156 274 I CA 1.198 62.449 61.300 -0.081 0.000 1.433 274 I CB 0.093 37.964 38.000 -0.216 0.000 1.082 274 I HN 0.200 nan 8.210 nan 0.000 0.432 275 L N -0.954 120.299 121.223 0.051 0.000 2.509 275 L HA 0.055 4.412 4.340 0.029 0.000 0.222 275 L C 1.438 178.330 176.870 0.036 0.000 1.123 275 L CA -0.184 54.696 54.840 0.065 0.000 0.856 275 L CB -0.498 41.618 42.059 0.095 0.000 0.985 275 L HN 0.035 nan 8.230 nan 0.000 0.456 276 S N 0.000 115.713 115.700 0.021 0.000 2.498 276 S HA 0.000 4.487 4.470 0.029 0.000 0.327 276 S CA 0.000 58.207 58.200 0.012 0.000 1.107 276 S CB 0.000 63.202 63.200 0.004 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517