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 1hqz_1_1 DATA FIRST_RESID 3 DATA SEQUENCE LEPIDYTTHS REIDAEYLKI VRGSDPDTTW LIISPNAKKE YEPESTGSSF DATA SEQUENCE HDFLQLFDET KVQYGLARVS PPGSDVEKII IIGWCPDSAP LKTRASFAAN DATA SEQUENCE FAAVANNLFK GYHVQVTARD EDDLDENELL MKISNAAGA 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.883 176.870 0.022 0.000 1.165 3 L CA 0.000 54.852 54.840 0.020 0.000 0.813 3 L CB 0.000 42.075 42.059 0.026 0.000 0.961 4 E N 1.227 121.448 120.200 0.036 0.000 2.103 4 E HA 0.512 4.864 4.350 0.003 0.000 0.254 4 E C -2.395 174.231 176.600 0.043 0.000 0.940 4 E CA -1.793 54.633 56.400 0.043 0.000 0.771 4 E CB 0.750 30.488 29.700 0.063 0.000 1.153 4 E HN 0.426 nan 8.360 nan 0.000 0.428 5 P HA -0.009 nan 4.420 nan 0.000 0.267 5 P C -0.309 176.980 177.300 -0.019 0.000 1.200 5 P CA 0.019 63.105 63.100 -0.022 0.000 0.772 5 P CB 0.637 32.305 31.700 -0.053 0.000 0.855 6 I N 1.873 122.400 120.570 -0.072 0.000 2.581 6 I HA 0.177 4.349 4.170 0.003 0.000 0.288 6 I C -0.158 175.831 176.117 -0.213 0.000 1.047 6 I CA -0.228 61.025 61.300 -0.079 0.000 1.374 6 I CB 0.837 38.725 38.000 -0.187 0.000 1.423 6 I HN 0.253 nan 8.210 nan 0.000 0.549 7 D N 6.314 126.690 120.400 -0.040 0.000 2.441 7 D HA 0.194 4.836 4.640 0.003 0.000 0.231 7 D C -0.613 175.704 176.300 0.028 0.000 1.073 7 D CA -0.318 53.620 54.000 -0.103 0.000 0.850 7 D CB 0.545 41.353 40.800 0.014 0.000 1.062 7 D HN 0.413 nan 8.370 nan 0.000 0.524 8 Y N 1.075 121.381 120.300 0.012 0.000 2.707 8 Y HA 0.266 4.818 4.550 0.004 0.000 0.249 8 Y C 1.243 177.146 175.900 0.004 0.000 1.166 8 Y CA -0.135 57.973 58.100 0.014 0.000 1.184 8 Y CB -0.530 37.845 38.460 -0.140 0.000 1.240 8 Y HN 0.207 nan 8.280 nan 0.000 0.547 9 T N -5.157 109.463 114.554 0.110 0.000 3.023 9 T HA 0.020 4.372 4.350 0.003 0.000 0.249 9 T C 1.506 176.222 174.700 0.026 0.000 1.050 9 T CA 1.006 63.165 62.100 0.099 0.000 1.088 9 T CB -0.521 68.355 68.868 0.014 0.000 0.946 9 T HN 0.181 nan 8.240 nan 0.000 0.480 10 T N 1.658 116.187 114.554 -0.042 0.000 2.684 10 T HA -0.115 4.237 4.350 0.003 0.000 0.267 10 T C 0.986 175.534 174.700 -0.254 0.000 1.036 10 T CA 1.288 63.273 62.100 -0.191 0.000 1.148 10 T CB -0.367 68.312 68.868 -0.316 0.000 0.863 10 T HN 0.527 nan 8.240 nan 0.000 0.436 11 H N 0.785 119.912 119.070 0.096 0.000 2.524 11 H HA 0.353 4.911 4.556 0.003 0.000 0.297 11 H C 1.894 177.288 175.328 0.111 0.000 1.115 11 H CA 0.142 56.249 56.048 0.098 0.000 1.027 11 H CB -0.106 29.722 29.762 0.109 0.000 1.591 11 H HN 0.405 nan 8.280 nan 0.000 0.543 12 S N 0.182 115.982 115.700 0.167 0.000 2.400 12 S HA -0.226 4.246 4.470 0.003 0.000 0.232 12 S C 2.224 176.904 174.600 0.132 0.000 1.025 12 S CA 0.854 59.139 58.200 0.143 0.000 0.993 12 S CB 0.165 63.428 63.200 0.105 0.000 0.808 12 S HN 0.203 nan 8.310 nan 0.000 0.478 13 R N 1.596 122.171 120.500 0.125 0.000 2.080 13 R HA -0.032 4.310 4.340 0.003 0.000 0.236 13 R C 2.262 178.633 176.300 0.119 0.000 1.137 13 R CA 2.034 58.200 56.100 0.109 0.000 0.943 13 R CB -0.719 29.639 30.300 0.097 0.000 0.846 13 R HN 0.516 nan 8.270 nan 0.000 0.431 14 E N -0.189 120.095 120.200 0.140 0.000 2.077 14 E HA -0.120 4.232 4.350 0.003 0.000 0.193 14 E C 1.983 178.668 176.600 0.141 0.000 0.989 14 E CA 1.454 57.926 56.400 0.120 0.000 0.800 14 E CB -0.232 29.532 29.700 0.105 0.000 0.746 14 E HN 0.342 nan 8.360 nan 0.000 0.452 15 I N 1.296 121.975 120.570 0.181 0.000 2.113 15 I HA -0.270 3.902 4.170 0.003 0.000 0.238 15 I C 1.590 177.851 176.117 0.239 0.000 1.070 15 I CA 1.344 62.777 61.300 0.222 0.000 1.332 15 I CB -0.357 37.777 38.000 0.223 0.000 1.044 15 I HN 0.070 nan 8.210 nan 0.000 0.402 16 D N 1.172 121.690 120.400 0.196 0.000 2.182 16 D HA -0.166 4.476 4.640 0.003 0.000 0.201 16 D C 2.189 178.625 176.300 0.228 0.000 0.986 16 D CA 1.509 55.651 54.000 0.236 0.000 0.847 16 D CB -0.194 40.703 40.800 0.163 0.000 0.942 16 D HN 0.383 nan 8.370 nan 0.000 0.467 17 A N 1.279 124.189 122.820 0.150 0.000 1.902 17 A HA -0.188 4.134 4.320 0.003 0.000 0.217 17 A C 2.069 179.699 177.584 0.077 0.000 1.181 17 A CA 1.300 53.395 52.037 0.096 0.000 0.623 17 A CB -0.197 18.844 19.000 0.069 0.000 0.818 17 A HN 0.038 nan 8.150 nan 0.000 0.443 18 E N -1.222 119.037 120.200 0.098 0.000 2.076 18 E HA -0.138 4.214 4.350 0.003 0.000 0.190 18 E C 1.819 178.453 176.600 0.057 0.000 0.979 18 E CA 1.244 57.675 56.400 0.051 0.000 0.807 18 E CB -0.720 29.015 29.700 0.058 0.000 0.761 18 E HN 0.773 nan 8.360 nan 0.000 0.454 19 Y N 1.994 122.309 120.300 0.026 0.000 2.081 19 Y HA -0.240 4.312 4.550 0.003 0.000 0.280 19 Y C 2.204 178.099 175.900 -0.008 0.000 1.163 19 Y CA 1.642 59.745 58.100 0.005 0.000 1.135 19 Y CB -0.594 37.939 38.460 0.122 0.000 0.970 19 Y HN -0.070 nan 8.280 nan 0.000 0.498 20 L N 0.147 121.279 121.223 -0.152 0.000 2.012 20 L HA -0.273 4.069 4.340 0.003 0.000 0.210 20 L C 2.585 179.333 176.870 -0.203 0.000 1.073 20 L CA 1.904 56.598 54.840 -0.244 0.000 0.748 20 L CB -0.616 41.419 42.059 -0.039 0.000 0.891 20 L HN 0.206 nan 8.230 nan 0.000 0.431 21 K N 0.156 120.484 120.400 -0.119 0.000 2.044 21 K HA -0.219 4.103 4.320 0.003 0.000 0.210 21 K C 2.017 178.535 176.600 -0.137 0.000 1.049 21 K CA 1.651 57.875 56.287 -0.105 0.000 0.927 21 K CB -0.289 32.162 32.500 -0.083 0.000 0.713 21 K HN 0.272 nan 8.250 nan 0.000 0.443 22 I N 0.806 121.275 120.570 -0.168 0.000 2.163 22 I HA -0.246 3.926 4.170 0.003 0.000 0.240 22 I C 2.401 178.404 176.117 -0.189 0.000 1.081 22 I CA 1.170 62.368 61.300 -0.169 0.000 1.353 22 I CB -0.533 37.365 38.000 -0.171 0.000 1.054 22 I HN 0.037 nan 8.210 nan 0.000 0.407 23 V N -0.874 118.857 119.914 -0.305 0.000 2.594 23 V HA -0.187 3.935 4.120 0.003 0.000 0.253 23 V C 2.286 178.280 176.094 -0.166 0.000 1.069 23 V CA 1.490 63.632 62.300 -0.262 0.000 1.082 23 V CB -0.934 30.622 31.823 -0.443 0.000 0.680 23 V HN 0.350 nan 8.190 nan 0.000 0.469 24 R N 0.824 121.224 120.500 -0.165 0.000 2.173 24 R HA 0.321 4.663 4.340 0.003 0.000 0.208 24 R C 1.822 178.075 176.300 -0.078 0.000 1.035 24 R CA 0.719 56.756 56.100 -0.104 0.000 1.004 24 R CB -0.128 30.115 30.300 -0.096 0.000 0.917 24 R HN 0.719 nan 8.270 nan 0.000 0.462 25 G N 1.118 109.867 108.800 -0.086 0.000 2.147 25 G HA2 -0.291 3.671 3.960 0.003 0.000 0.244 25 G HA3 -0.291 3.671 3.960 0.003 0.000 0.244 25 G C 0.738 175.603 174.900 -0.058 0.000 1.005 25 G CA 0.583 45.643 45.100 -0.067 0.000 0.713 25 G HN 0.440 nan 8.290 nan 0.000 0.515 26 S N -1.312 114.350 115.700 -0.063 0.000 2.603 26 S HA 0.302 4.774 4.470 0.003 0.000 0.229 26 S C 0.477 175.048 174.600 -0.049 0.000 0.972 26 S CA 0.978 59.147 58.200 -0.051 0.000 0.935 26 S CB 0.523 63.693 63.200 -0.049 0.000 0.769 26 S HN 0.644 nan 8.310 nan 0.000 0.536 27 D N 0.881 121.247 120.400 -0.057 0.000 2.470 27 D HA 0.282 4.924 4.640 0.003 0.000 0.233 27 D C -2.217 174.047 176.300 -0.061 0.000 1.372 27 D CA -1.782 52.184 54.000 -0.057 0.000 0.994 27 D CB 1.864 42.626 40.800 -0.063 0.000 1.377 27 D HN -0.112 nan 8.370 nan 0.000 0.586 28 P HA -0.095 nan 4.420 nan 0.000 0.221 28 P C 0.475 177.746 177.300 -0.047 0.000 1.145 28 P CA 0.721 63.797 63.100 -0.039 0.000 0.795 28 P CB 0.609 32.294 31.700 -0.026 0.000 0.775 29 D N -0.411 119.951 120.400 -0.064 0.000 2.317 29 D HA -0.004 4.638 4.640 0.003 0.000 0.211 29 D C 0.270 176.482 176.300 -0.147 0.000 0.966 29 D CA 1.043 54.992 54.000 -0.084 0.000 0.876 29 D CB 0.003 40.756 40.800 -0.079 0.000 0.927 29 D HN 0.188 nan 8.370 nan 0.000 0.519 30 T N -0.227 114.236 114.554 -0.153 0.000 2.991 30 T HA 0.241 4.593 4.350 0.003 0.000 0.347 30 T C 0.920 175.509 174.700 -0.184 0.000 1.122 30 T CA -0.462 61.500 62.100 -0.229 0.000 1.062 30 T CB 1.417 70.165 68.868 -0.199 0.000 1.043 30 T HN -0.014 nan 8.240 nan 0.000 0.491 31 T N -1.415 113.028 114.554 -0.185 0.000 3.040 31 T HA 0.262 4.614 4.350 0.003 0.000 0.266 31 T C 0.308 175.005 174.700 -0.004 0.000 1.005 31 T CA -0.600 61.462 62.100 -0.065 0.000 0.906 31 T CB 0.288 69.174 68.868 0.030 0.000 1.082 31 T HN 0.748 nan 8.240 nan 0.000 0.531 32 W N 0.411 121.593 121.300 -0.196 0.000 3.118 32 W HA 0.767 5.429 4.660 0.004 0.000 0.328 32 W C -2.708 173.678 176.519 -0.221 0.000 1.239 32 W CA -1.691 55.437 57.345 -0.361 0.000 1.176 32 W CB 1.134 30.202 29.460 -0.653 0.000 1.433 32 W HN 0.083 nan 8.180 nan 0.000 0.562 33 L N 2.437 123.805 121.223 0.241 0.000 2.505 33 L HA 0.739 5.081 4.340 0.003 0.000 0.259 33 L C -1.944 175.206 176.870 0.466 0.000 0.952 33 L CA -0.858 54.137 54.840 0.258 0.000 0.840 33 L CB 2.193 44.300 42.059 0.079 0.000 1.358 33 L HN 0.501 nan 8.230 nan 0.000 0.409 34 I N 5.527 126.359 120.570 0.437 0.000 2.447 34 I HA 0.480 4.652 4.170 0.003 0.000 0.287 34 I C -0.508 175.817 176.117 0.347 0.000 1.023 34 I CA -0.696 60.821 61.300 0.362 0.000 1.083 34 I CB 1.884 39.901 38.000 0.029 0.000 1.245 34 I HN 0.664 nan 8.210 nan 0.000 0.434 35 I N 2.728 123.593 120.570 0.491 0.000 2.412 35 I HA 0.716 4.888 4.170 0.003 0.000 0.296 35 I C -0.341 176.103 176.117 0.544 0.000 0.987 35 I CA -0.096 61.502 61.300 0.497 0.000 1.180 35 I CB 1.918 40.271 38.000 0.589 0.000 1.340 35 I HN 0.449 nan 8.210 nan 0.000 0.455 36 S N 5.921 121.818 115.700 0.329 0.000 2.599 36 S HA 0.685 5.157 4.470 0.003 0.000 0.287 36 S C -2.862 171.543 174.600 -0.324 0.000 1.105 36 S CA -1.508 56.748 58.200 0.094 0.000 0.899 36 S CB 2.201 65.434 63.200 0.057 0.000 1.100 36 S HN 0.657 nan 8.310 nan 0.000 0.482 37 P HA 0.260 nan 4.420 nan 0.000 0.286 37 P C -0.985 176.168 177.300 -0.245 0.000 1.269 37 P CA -0.390 62.292 63.100 -0.697 0.000 0.787 37 P CB 0.394 31.644 31.700 -0.751 0.000 0.920 38 N N 2.307 120.927 118.700 -0.132 0.000 2.374 38 N HA 0.187 4.929 4.740 0.003 0.000 0.284 38 N C 1.438 176.930 175.510 -0.031 0.000 1.280 38 N CA -0.344 52.673 53.050 -0.054 0.000 0.963 38 N CB -0.818 37.662 38.487 -0.012 0.000 1.141 38 N HN 0.300 nan 8.380 nan 0.000 0.565 39 A N -0.577 122.238 122.820 -0.009 0.000 1.986 39 A HA -0.186 4.136 4.320 0.003 0.000 0.220 39 A C 1.436 179.026 177.584 0.010 0.000 1.171 39 A CA 1.424 53.462 52.037 0.000 0.000 0.640 39 A CB -0.712 18.292 19.000 0.006 0.000 0.811 39 A HN 0.708 nan 8.150 nan 0.000 0.451 40 K N -0.738 119.676 120.400 0.024 0.000 2.469 40 K HA 0.159 4.481 4.320 0.003 0.000 0.201 40 K C -0.265 176.356 176.600 0.034 0.000 1.028 40 K CA 0.124 56.430 56.287 0.032 0.000 1.170 40 K CB 0.079 32.607 32.500 0.047 0.000 0.874 40 K HN 0.451 nan 8.250 nan 0.000 0.507 41 K N 0.864 121.274 120.400 0.016 0.000 3.209 41 K HA -0.199 4.123 4.320 0.003 0.000 0.289 41 K C -1.043 175.589 176.600 0.053 0.000 1.191 41 K CA 0.938 57.234 56.287 0.016 0.000 0.851 41 K CB -1.327 31.202 32.500 0.048 0.000 1.242 41 K HN 0.406 nan 8.250 nan 0.000 0.480 42 E N 0.346 120.585 120.200 0.066 0.000 2.197 42 E HA 0.234 4.586 4.350 0.003 0.000 0.281 42 E C -0.662 176.041 176.600 0.171 0.000 0.995 42 E CA -0.747 55.755 56.400 0.170 0.000 0.808 42 E CB 0.636 30.465 29.700 0.215 0.000 1.093 42 E HN 0.033 nan 8.360 nan 0.000 0.394 43 Y N 2.414 122.840 120.300 0.211 0.000 2.335 43 Y HA 0.118 4.670 4.550 0.003 0.000 0.331 43 Y C 0.680 176.725 175.900 0.241 0.000 1.094 43 Y CA 0.091 58.326 58.100 0.224 0.000 1.253 43 Y CB 0.798 39.400 38.460 0.238 0.000 1.203 43 Y HN 0.491 nan 8.280 nan 0.000 0.508 44 E N 3.266 123.618 120.200 0.253 0.000 2.433 44 E HA 0.511 4.863 4.350 0.003 0.000 0.278 44 E C -3.208 173.481 176.600 0.149 0.000 0.976 44 E CA -2.956 53.528 56.400 0.141 0.000 0.793 44 E CB 1.976 31.568 29.700 -0.181 0.000 1.311 44 E HN 0.153 nan 8.360 nan 0.000 0.460 45 P HA -0.011 nan 4.420 nan 0.000 0.263 45 P C -0.299 177.046 177.300 0.074 0.000 1.195 45 P CA 0.458 63.635 63.100 0.129 0.000 0.762 45 P CB 0.732 32.486 31.700 0.090 0.000 0.799 46 E N 2.555 122.813 120.200 0.098 0.000 2.162 46 E HA 0.035 4.387 4.350 0.003 0.000 0.193 46 E C -0.145 176.479 176.600 0.040 0.000 0.953 46 E CA 0.348 56.779 56.400 0.052 0.000 0.849 46 E CB 0.437 30.169 29.700 0.052 0.000 0.810 46 E HN 0.509 nan 8.360 nan 0.000 0.470 47 S N -0.730 115.014 115.700 0.073 0.000 2.565 47 S HA 0.539 5.011 4.470 0.003 0.000 0.269 47 S C -0.529 174.036 174.600 -0.059 0.000 1.153 47 S CA -0.505 57.721 58.200 0.044 0.000 0.835 47 S CB 1.728 65.021 63.200 0.154 0.000 1.122 47 S HN 0.176 nan 8.310 nan 0.000 0.462 48 T N -1.904 112.391 114.554 -0.431 0.000 2.843 48 T HA 0.948 5.300 4.350 0.003 0.000 0.302 48 T C -0.055 173.774 174.700 -1.452 0.000 1.232 48 T CA -0.323 61.207 62.100 -0.950 0.000 1.009 48 T CB 1.247 69.825 68.868 -0.482 0.000 1.254 48 T HN 1.898 nan 8.240 nan 0.000 0.504 49 G N -0.337 107.222 108.800 -2.069 0.000 2.550 49 G HA2 0.513 4.475 3.960 0.003 0.000 0.293 49 G HA3 0.513 4.475 3.960 0.003 0.000 0.293 49 G C 0.223 174.613 174.900 -0.850 0.000 1.402 49 G CA -0.043 44.338 45.100 -1.199 0.000 0.784 49 G HN 1.308 nan 8.290 nan 0.000 0.482 50 S N -1.658 113.953 115.700 -0.149 0.000 2.497 50 S HA 0.308 4.780 4.470 0.003 0.000 0.221 50 S C 1.220 175.997 174.600 0.294 0.000 1.037 50 S CA 0.973 59.190 58.200 0.028 0.000 0.920 50 S CB 0.277 63.484 63.200 0.012 0.000 0.800 50 S HN 1.194 nan 8.310 nan 0.000 0.505 51 S N 0.947 116.927 115.700 0.466 0.000 2.452 51 S HA 0.410 4.882 4.470 0.003 0.000 0.284 51 S C 0.380 175.268 174.600 0.478 0.000 1.171 51 S CA -0.815 57.647 58.200 0.437 0.000 1.064 51 S CB 0.135 63.532 63.200 0.328 0.000 0.967 51 S HN 0.323 nan 8.310 nan 0.000 0.484 52 F N 5.486 125.562 119.950 0.210 0.000 2.216 52 F HA -0.080 4.448 4.527 0.002 0.000 0.300 52 F C 2.218 178.064 175.800 0.077 0.000 1.085 52 F CA 2.168 60.231 58.000 0.105 0.000 1.326 52 F CB -0.445 38.630 39.000 0.125 0.000 1.027 52 F HN 0.961 nan 8.300 nan 0.000 0.497 53 H N -0.341 118.756 119.070 0.045 0.000 2.353 53 H HA -0.144 4.414 4.556 0.004 0.000 0.300 53 H C 1.513 176.744 175.328 -0.161 0.000 1.090 53 H CA 2.017 58.010 56.048 -0.091 0.000 1.327 53 H CB -0.191 29.580 29.762 0.016 0.000 1.383 53 H HN 0.201 nan 8.280 nan 0.000 0.508 54 D N 0.176 120.548 120.400 -0.047 0.000 2.117 54 D HA -0.135 4.507 4.640 0.003 0.000 0.198 54 D C 2.035 178.047 176.300 -0.481 0.000 0.982 54 D CA 0.631 54.564 54.000 -0.113 0.000 0.828 54 D CB -0.724 40.212 40.800 0.226 0.000 0.967 54 D HN 0.294 nan 8.370 nan 0.000 0.464 55 F N 1.565 120.853 119.950 -1.104 0.000 2.063 55 F HA -0.203 4.325 4.527 0.003 0.000 0.298 55 F C 1.933 177.157 175.800 -0.960 0.000 1.109 55 F CA 1.378 58.332 58.000 -1.744 0.000 1.212 55 F CB -0.636 37.379 39.000 -1.642 0.000 0.973 55 F HN -0.069 nan 8.300 nan 0.000 0.480 56 L N -0.288 120.421 121.223 -0.856 0.000 2.353 56 L HA -0.200 4.142 4.340 0.003 0.000 0.220 56 L C 1.824 178.383 176.870 -0.518 0.000 1.133 56 L CA 1.190 55.605 54.840 -0.708 0.000 0.798 56 L CB -0.700 40.981 42.059 -0.628 0.000 0.922 56 L HN 0.329 nan 8.230 nan 0.000 0.445 57 Q N -0.517 118.964 119.800 -0.532 0.000 2.247 57 Q HA 0.176 4.518 4.340 0.003 0.000 0.204 57 Q C 1.119 176.890 176.000 -0.383 0.000 0.872 57 Q CA -0.000 55.567 55.803 -0.393 0.000 0.951 57 Q CB 0.645 29.179 28.738 -0.340 0.000 1.099 57 Q HN 0.509 nan 8.270 nan 0.000 0.501 58 L N 0.185 121.072 121.223 -0.559 0.000 2.818 58 L HA 0.315 4.657 4.340 0.003 0.000 0.243 58 L C -0.223 176.243 176.870 -0.673 0.000 1.185 58 L CA -0.007 54.522 54.840 -0.519 0.000 0.988 58 L CB 0.032 41.827 42.059 -0.440 0.000 1.292 58 L HN 0.124 nan 8.230 nan 0.000 0.519 59 F N 0.394 119.906 119.950 -0.729 0.000 2.375 59 F HA 0.199 4.728 4.527 0.003 0.000 0.333 59 F C 0.982 176.379 175.800 -0.672 0.000 1.104 59 F CA -0.333 57.058 58.000 -1.016 0.000 1.149 59 F CB 0.797 38.483 39.000 -2.189 0.000 1.190 59 F HN -0.113 nan 8.300 nan 0.000 0.533 60 D N 2.591 122.868 120.400 -0.206 0.000 2.313 60 D HA 0.036 4.678 4.640 0.003 0.000 0.239 60 D C 0.799 177.338 176.300 0.398 0.000 1.142 60 D CA -0.155 53.885 54.000 0.067 0.000 0.847 60 D CB 0.938 41.775 40.800 0.061 0.000 1.082 60 D HN 0.776 nan 8.370 nan 0.000 0.480 61 E N 0.997 121.405 120.200 0.346 0.000 2.510 61 E HA -0.140 4.212 4.350 0.003 0.000 0.202 61 E C 0.817 177.509 176.600 0.155 0.000 1.072 61 E CA 0.720 57.328 56.400 0.346 0.000 0.883 61 E CB -0.194 29.627 29.700 0.202 0.000 0.818 61 E HN 0.362 nan 8.360 nan 0.000 0.548 62 T N -2.324 112.315 114.554 0.141 0.000 3.044 62 T HA 0.259 4.611 4.350 0.003 0.000 0.260 62 T C 0.213 174.953 174.700 0.068 0.000 1.019 62 T CA -0.611 61.527 62.100 0.064 0.000 0.921 62 T CB 0.198 69.091 68.868 0.041 0.000 1.053 62 T HN -0.043 nan 8.240 nan 0.000 0.533 63 K N 0.601 121.084 120.400 0.139 0.000 2.477 63 K HA 0.660 4.982 4.320 0.003 0.000 0.255 63 K C -1.454 175.261 176.600 0.191 0.000 0.952 63 K CA -0.966 55.399 56.287 0.131 0.000 0.826 63 K CB 3.033 35.603 32.500 0.118 0.000 1.331 63 K HN -0.118 nan 8.250 nan 0.000 0.437 64 V N 3.122 123.120 119.914 0.139 0.000 2.432 64 V HA 0.157 4.279 4.120 0.003 0.000 0.271 64 V C -0.298 175.941 176.094 0.242 0.000 1.046 64 V CA -0.035 62.325 62.300 0.100 0.000 0.945 64 V CB 0.761 32.666 31.823 0.137 0.000 0.992 64 V HN 0.687 nan 8.190 nan 0.000 0.471 65 Q N 3.572 123.474 119.800 0.169 0.000 2.544 65 Q HA 0.649 4.991 4.340 0.003 0.000 0.291 65 Q C -1.903 173.984 176.000 -0.188 0.000 1.068 65 Q CA -0.843 55.097 55.803 0.228 0.000 0.785 65 Q CB 2.973 31.944 28.738 0.389 0.000 1.481 65 Q HN 0.663 nan 8.270 nan 0.000 0.430 66 Y N -0.890 119.722 120.300 0.521 0.000 2.442 66 Y HA 0.702 5.254 4.550 0.003 0.000 0.344 66 Y C 0.256 176.582 175.900 0.711 0.000 0.976 66 Y CA -0.882 57.525 58.100 0.511 0.000 1.040 66 Y CB 2.368 41.036 38.460 0.347 0.000 1.228 66 Y HN 0.701 nan 8.280 nan 0.000 0.451 67 G N 1.910 111.244 108.800 0.891 0.000 2.453 67 G HA2 0.674 4.636 3.960 0.003 0.000 0.323 67 G HA3 0.674 4.636 3.960 0.003 0.000 0.323 67 G C -2.232 173.094 174.900 0.709 0.000 1.198 67 G CA -0.799 44.865 45.100 0.940 0.000 0.959 67 G HN 0.523 nan 8.290 nan 0.000 0.482 68 L N 0.937 122.345 121.223 0.308 0.000 2.438 68 L HA 0.880 5.222 4.340 0.003 0.000 0.270 68 L C -0.404 176.340 176.870 -0.211 0.000 0.972 68 L CA -0.491 54.305 54.840 -0.074 0.000 0.831 68 L CB 1.855 43.512 42.059 -0.670 0.000 1.273 68 L HN 0.992 nan 8.230 nan 0.000 0.405 69 A N 4.526 127.260 122.820 -0.144 0.000 2.520 69 A HA 0.786 5.108 4.320 0.003 0.000 0.298 69 A C -1.341 176.207 177.584 -0.060 0.000 1.051 69 A CA -0.753 51.166 52.037 -0.197 0.000 0.690 69 A CB 1.548 20.311 19.000 -0.397 0.000 1.281 69 A HN 0.732 nan 8.150 nan 0.000 0.402 70 R N 1.667 122.129 120.500 -0.063 0.000 2.265 70 R HA 0.650 4.992 4.340 0.003 0.000 0.328 70 R C -1.520 174.717 176.300 -0.105 0.000 0.969 70 R CA -0.147 55.916 56.100 -0.060 0.000 0.832 70 R CB 0.868 31.133 30.300 -0.058 0.000 1.139 70 R HN 0.553 nan 8.270 nan 0.000 0.457 71 V N 2.133 121.946 119.914 -0.169 0.000 2.962 71 V HA 0.445 4.567 4.120 0.003 0.000 0.313 71 V C -0.695 175.279 176.094 -0.200 0.000 1.099 71 V CA -0.947 61.191 62.300 -0.270 0.000 0.971 71 V CB 2.072 33.513 31.823 -0.637 0.000 1.028 71 V HN 0.738 nan 8.190 nan 0.000 0.430 72 S N 4.418 120.019 115.700 -0.165 0.000 2.667 72 S HA 0.551 5.023 4.470 0.003 0.000 0.304 72 S C -2.339 172.199 174.600 -0.104 0.000 1.135 72 S CA -1.261 56.869 58.200 -0.116 0.000 1.125 72 S CB 1.077 64.231 63.200 -0.077 0.000 0.996 72 S HN 0.694 nan 8.310 nan 0.000 0.474 73 P HA 0.257 nan 4.420 nan 0.000 0.269 73 P C -2.858 174.422 177.300 -0.033 0.000 1.209 73 P CA -1.297 61.766 63.100 -0.062 0.000 0.776 73 P CB -0.494 31.177 31.700 -0.049 0.000 0.876 74 P HA 0.196 nan 4.420 nan 0.000 0.266 74 P C 0.870 178.168 177.300 -0.004 0.000 1.215 74 P CA 0.873 63.972 63.100 -0.002 0.000 0.763 74 P CB 0.048 31.756 31.700 0.012 0.000 0.806 75 G N 1.616 110.411 108.800 -0.009 0.000 2.738 75 G HA2 -0.023 3.939 3.960 0.003 0.000 0.195 75 G HA3 -0.023 3.939 3.960 0.003 0.000 0.195 75 G C 0.018 174.909 174.900 -0.014 0.000 1.001 75 G CA 0.324 45.419 45.100 -0.008 0.000 0.759 75 G HN 0.827 nan 8.290 nan 0.000 0.494 76 S N -0.939 114.748 115.700 -0.022 0.000 2.643 76 S HA 0.621 5.093 4.470 0.003 0.000 0.270 76 S C -0.990 173.590 174.600 -0.033 0.000 1.166 76 S CA 0.151 58.335 58.200 -0.027 0.000 0.815 76 S CB 1.676 64.856 63.200 -0.033 0.000 1.139 76 S HN -0.162 nan 8.310 nan 0.000 0.472 77 D N 0.517 120.897 120.400 -0.034 0.000 2.369 77 D HA 0.211 4.853 4.640 0.003 0.000 0.211 77 D C 0.423 176.693 176.300 -0.048 0.000 1.077 77 D CA 0.089 54.067 54.000 -0.036 0.000 0.842 77 D CB 0.763 41.546 40.800 -0.028 0.000 0.947 77 D HN 0.383 nan 8.370 nan 0.000 0.509 78 V N 1.682 121.561 119.914 -0.058 0.000 2.585 78 V HA 0.009 4.131 4.120 0.003 0.000 0.296 78 V C -0.001 176.032 176.094 -0.102 0.000 1.035 78 V CA 0.139 62.392 62.300 -0.080 0.000 1.084 78 V CB 0.904 32.672 31.823 -0.091 0.000 0.953 78 V HN -0.043 nan 8.190 nan 0.000 0.483 79 E N 6.522 126.657 120.200 -0.107 0.000 2.151 79 E HA 0.486 4.838 4.350 0.003 0.000 0.275 79 E C -0.804 175.697 176.600 -0.165 0.000 0.936 79 E CA -0.455 55.878 56.400 -0.112 0.000 0.777 79 E CB 1.952 31.607 29.700 -0.074 0.000 1.108 79 E HN 0.642 nan 8.360 nan 0.000 0.401 80 K N 1.667 121.959 120.400 -0.180 0.000 2.350 80 K HA 0.548 4.870 4.320 0.003 0.000 0.241 80 K C -0.594 176.038 176.600 0.054 0.000 0.994 80 K CA -1.042 55.103 56.287 -0.237 0.000 0.839 80 K CB 1.569 33.841 32.500 -0.381 0.000 1.244 80 K HN 0.200 nan 8.250 nan 0.000 0.443 81 I N 1.977 122.794 120.570 0.411 0.000 2.377 81 I HA 0.401 4.573 4.170 0.003 0.000 0.293 81 I C -0.356 175.942 176.117 0.303 0.000 0.987 81 I CA -0.433 61.037 61.300 0.284 0.000 1.185 81 I CB 1.318 39.463 38.000 0.241 0.000 1.341 81 I HN 0.497 nan 8.210 nan 0.000 0.455 82 I N 7.401 128.112 120.570 0.236 0.000 2.569 82 I HA 0.626 4.798 4.170 0.003 0.000 0.296 82 I C -0.976 175.338 176.117 0.329 0.000 1.028 82 I CA -0.814 60.665 61.300 0.298 0.000 1.082 82 I CB 1.380 39.565 38.000 0.309 0.000 1.264 82 I HN 0.588 nan 8.210 nan 0.000 0.429 83 I N 5.441 126.214 120.570 0.339 0.000 2.569 83 I HA 0.588 4.760 4.170 0.003 0.000 0.296 83 I C -1.401 175.008 176.117 0.486 0.000 1.028 83 I CA -0.730 60.820 61.300 0.417 0.000 1.082 83 I CB 2.062 40.273 38.000 0.352 0.000 1.264 83 I HN 0.433 nan 8.210 nan 0.000 0.429 84 I N 4.261 125.156 120.570 0.543 0.000 2.436 84 I HA 0.465 4.637 4.170 0.003 0.000 0.289 84 I C 0.324 176.501 176.117 0.100 0.000 1.010 84 I CA -0.594 60.904 61.300 0.329 0.000 1.098 84 I CB 2.114 40.218 38.000 0.172 0.000 1.266 84 I HN 0.862 nan 8.210 nan 0.000 0.434 85 G N 6.415 114.997 108.800 -0.363 0.000 2.475 85 G HA2 0.145 4.107 3.960 0.003 0.000 0.322 85 G HA3 0.145 4.107 3.960 0.003 0.000 0.322 85 G C -1.022 173.650 174.900 -0.380 0.000 1.044 85 G CA -0.328 44.209 45.100 -0.939 0.000 1.047 85 G HN 0.669 nan 8.290 nan 0.000 0.436 86 W N 4.257 125.189 121.300 -0.613 0.000 2.342 86 W HA 0.458 5.119 4.660 0.002 0.000 0.310 86 W C -1.143 174.970 176.519 -0.677 0.000 1.128 86 W CA -1.202 55.757 57.345 -0.643 0.000 1.322 86 W CB 1.534 30.618 29.460 -0.627 0.000 1.251 86 W HN 0.356 nan 8.180 nan 0.000 0.439 87 C N 11.264 129.829 119.300 -1.225 0.000 3.188 87 C HA 0.347 4.809 4.460 0.003 0.000 0.230 87 C C -1.808 172.579 174.990 -1.005 0.000 1.239 87 C CA -1.896 56.406 59.018 -1.193 0.000 1.494 87 C CB -0.384 26.271 27.740 -1.808 0.000 1.798 87 C HN 0.472 nan 8.230 nan 0.000 0.458 88 P HA 0.192 nan 4.420 nan 0.000 0.272 88 P C 0.354 177.399 177.300 -0.425 0.000 1.223 88 P CA 0.495 63.138 63.100 -0.762 0.000 0.784 88 P CB 1.055 32.392 31.700 -0.605 0.000 0.923 89 D N 0.878 121.084 120.400 -0.324 0.000 2.149 89 D HA -0.109 4.533 4.640 0.003 0.000 0.198 89 D C 1.742 177.953 176.300 -0.148 0.000 0.990 89 D CA 1.604 55.478 54.000 -0.210 0.000 0.839 89 D CB -0.541 40.162 40.800 -0.163 0.000 0.948 89 D HN 0.324 nan 8.370 nan 0.000 0.460 90 S N 0.182 115.805 115.700 -0.128 0.000 2.555 90 S HA 0.121 4.593 4.470 0.003 0.000 0.230 90 S C 0.999 175.564 174.600 -0.060 0.000 0.978 90 S CA 0.098 58.253 58.200 -0.074 0.000 0.934 90 S CB -0.017 63.156 63.200 -0.045 0.000 0.766 90 S HN 0.345 nan 8.310 nan 0.000 0.533 91 A N 3.242 126.009 122.820 -0.088 0.000 2.425 91 A HA 0.376 4.698 4.320 0.003 0.000 0.242 91 A C -2.215 175.347 177.584 -0.037 0.000 1.077 91 A CA -1.356 50.648 52.037 -0.054 0.000 0.781 91 A CB -0.313 18.635 19.000 -0.087 0.000 1.020 91 A HN 0.128 nan 8.150 nan 0.000 0.494 92 P HA -0.061 nan 4.420 nan 0.000 0.262 92 P C 0.998 178.299 177.300 0.002 0.000 1.182 92 P CA -0.127 62.974 63.100 0.001 0.000 0.761 92 P CB 0.465 32.176 31.700 0.018 0.000 0.795 93 L N 5.407 126.629 121.223 -0.003 0.000 1.997 93 L HA -0.283 4.059 4.340 0.003 0.000 0.227 93 L C 2.370 179.250 176.870 0.017 0.000 1.087 93 L CA 2.297 57.136 54.840 -0.001 0.000 0.797 93 L CB -1.077 40.982 42.059 -0.000 0.000 0.902 93 L HN 0.336 nan 8.230 nan 0.000 0.441 94 K N -1.327 119.089 120.400 0.027 0.000 2.152 94 K HA -0.184 4.138 4.320 0.003 0.000 0.206 94 K C 1.894 178.534 176.600 0.067 0.000 1.048 94 K CA 1.913 58.225 56.287 0.042 0.000 0.933 94 K CB -0.531 31.992 32.500 0.039 0.000 0.721 94 K HN 0.753 nan 8.250 nan 0.000 0.447 95 T N -1.271 113.328 114.554 0.075 0.000 2.942 95 T HA -0.044 4.308 4.350 0.003 0.000 0.265 95 T C 1.912 176.691 174.700 0.132 0.000 1.062 95 T CA 0.498 62.671 62.100 0.122 0.000 1.139 95 T CB -0.042 68.906 68.868 0.134 0.000 0.883 95 T HN 0.140 nan 8.240 nan 0.000 0.468 96 R N 0.986 121.524 120.500 0.063 0.000 2.115 96 R HA 0.252 4.594 4.340 0.003 0.000 0.226 96 R C 2.783 179.144 176.300 0.101 0.000 1.100 96 R CA 1.053 57.173 56.100 0.034 0.000 0.980 96 R CB -0.447 29.821 30.300 -0.053 0.000 0.875 96 R HN 0.530 nan 8.270 nan 0.000 0.445 97 A N -0.018 122.851 122.820 0.083 0.000 2.119 97 A HA -0.012 4.310 4.320 0.003 0.000 0.216 97 A C 1.710 179.358 177.584 0.107 0.000 1.152 97 A CA 1.035 53.121 52.037 0.082 0.000 0.708 97 A CB 0.162 19.193 19.000 0.051 0.000 0.805 97 A HN 0.143 nan 8.150 nan 0.000 0.460 98 S N -1.516 114.265 115.700 0.136 0.000 2.540 98 S HA 0.141 4.613 4.470 0.003 0.000 0.218 98 S C 1.139 175.845 174.600 0.177 0.000 0.977 98 S CA -0.218 58.059 58.200 0.128 0.000 0.918 98 S CB -0.355 62.911 63.200 0.110 0.000 0.806 98 S HN 0.594 nan 8.310 nan 0.000 0.496 99 F N 3.721 123.723 119.950 0.086 0.000 2.065 99 F HA -0.228 4.301 4.527 0.003 0.000 0.298 99 F C 2.331 178.235 175.800 0.173 0.000 1.112 99 F CA 1.509 59.582 58.000 0.123 0.000 1.212 99 F CB -0.827 38.198 39.000 0.042 0.000 0.975 99 F HN 0.232 nan 8.300 nan 0.000 0.476 100 A N 0.437 123.235 122.820 -0.037 0.000 1.917 100 A HA -0.144 4.178 4.320 0.003 0.000 0.219 100 A C 2.440 179.956 177.584 -0.114 0.000 1.182 100 A CA 2.392 54.353 52.037 -0.126 0.000 0.633 100 A CB -1.683 17.336 19.000 0.031 0.000 0.819 100 A HN 0.604 nan 8.150 nan 0.000 0.448 101 A N -0.087 122.708 122.820 -0.042 0.000 1.873 101 A HA -0.164 4.158 4.320 0.003 0.000 0.215 101 A C 1.934 179.487 177.584 -0.052 0.000 1.186 101 A CA 1.675 53.690 52.037 -0.037 0.000 0.616 101 A CB -0.573 18.423 19.000 -0.007 0.000 0.823 101 A HN 0.549 nan 8.150 nan 0.000 0.442 102 N N -0.945 117.736 118.700 -0.031 0.000 2.244 102 N HA -0.092 4.650 4.740 0.003 0.000 0.183 102 N C 1.393 176.851 175.510 -0.087 0.000 1.016 102 N CA 1.066 54.090 53.050 -0.043 0.000 0.866 102 N CB -0.488 38.023 38.487 0.039 0.000 0.980 102 N HN 0.462 nan 8.380 nan 0.000 0.430 103 F N 2.157 121.921 119.950 -0.309 0.000 2.146 103 F HA 0.049 4.578 4.527 0.003 0.000 0.298 103 F C 2.194 177.839 175.800 -0.258 0.000 1.096 103 F CA 0.637 58.461 58.000 -0.293 0.000 1.275 103 F CB -0.809 37.836 39.000 -0.591 0.000 1.008 103 F HN -0.008 nan 8.300 nan 0.000 0.480 104 A N 0.406 123.114 122.820 -0.187 0.000 1.902 104 A HA -0.061 4.261 4.320 0.003 0.000 0.217 104 A C 2.510 179.996 177.584 -0.163 0.000 1.181 104 A CA 2.078 53.979 52.037 -0.226 0.000 0.623 104 A CB -1.507 17.407 19.000 -0.144 0.000 0.818 104 A HN 0.439 nan 8.150 nan 0.000 0.443 105 A N -0.586 122.166 122.820 -0.113 0.000 1.877 105 A HA -0.032 4.290 4.320 0.003 0.000 0.216 105 A C 2.235 179.736 177.584 -0.137 0.000 1.186 105 A CA 1.878 53.880 52.037 -0.059 0.000 0.620 105 A CB -1.008 18.002 19.000 0.017 0.000 0.822 105 A HN 0.426 nan 8.150 nan 0.000 0.443 106 V N -0.236 119.521 119.914 -0.263 0.000 2.343 106 V HA -0.240 3.882 4.120 0.003 0.000 0.247 106 V C 3.004 178.896 176.094 -0.335 0.000 1.051 106 V CA 1.962 63.959 62.300 -0.505 0.000 1.036 106 V CB -1.139 30.288 31.823 -0.660 0.000 0.654 106 V HN 0.622 nan 8.190 nan 0.000 0.451 107 A N 0.281 122.961 122.820 -0.233 0.000 1.968 107 A HA -0.139 4.183 4.320 0.003 0.000 0.217 107 A C 2.003 179.621 177.584 0.057 0.000 1.169 107 A CA 1.664 53.618 52.037 -0.138 0.000 0.638 107 A CB -0.411 18.335 19.000 -0.424 0.000 0.812 107 A HN 0.616 nan 8.150 nan 0.000 0.446 108 N N -0.023 118.651 118.700 -0.044 0.000 2.409 108 N HA -0.024 4.718 4.740 0.003 0.000 0.174 108 N C 0.709 176.187 175.510 -0.053 0.000 1.037 108 N CA 0.933 53.973 53.050 -0.017 0.000 0.898 108 N CB -0.146 38.323 38.487 -0.031 0.000 1.010 108 N HN 0.525 nan 8.380 nan 0.000 0.445 109 N N -0.207 118.419 118.700 -0.124 0.000 2.382 109 N HA 0.072 4.814 4.740 0.003 0.000 0.200 109 N C 1.362 176.676 175.510 -0.327 0.000 1.122 109 N CA -0.015 52.941 53.050 -0.156 0.000 0.870 109 N CB 0.679 39.134 38.487 -0.053 0.000 1.176 109 N HN 0.087 nan 8.380 nan 0.000 0.474 110 L N -0.293 120.609 121.223 -0.534 0.000 2.416 110 L HA 0.400 4.742 4.340 0.003 0.000 0.188 110 L C 0.246 176.807 176.870 -0.514 0.000 1.145 110 L CA 0.928 55.334 54.840 -0.723 0.000 0.826 110 L CB -0.318 40.989 42.059 -1.253 0.000 1.064 110 L HN -0.090 nan 8.230 nan 0.000 0.490 111 F N 2.003 121.737 119.950 -0.361 0.000 2.752 111 F HA 0.210 4.739 4.527 0.004 0.000 0.332 111 F C 0.465 176.354 175.800 0.150 0.000 1.188 111 F CA -0.768 57.165 58.000 -0.111 0.000 1.296 111 F CB -0.344 38.720 39.000 0.108 0.000 1.526 111 F HN 0.006 nan 8.300 nan 0.000 0.576 112 K N 0.120 120.649 120.400 0.215 0.000 2.319 112 K HA 0.310 4.632 4.320 0.003 0.000 0.265 112 K C 1.061 177.812 176.600 0.252 0.000 1.000 112 K CA 0.562 56.981 56.287 0.221 0.000 0.943 112 K CB 0.709 33.263 32.500 0.091 0.000 0.950 112 K HN 0.556 nan 8.250 nan 0.000 0.485 113 G N 1.417 110.219 108.800 0.003 0.000 2.130 113 G HA2 -0.241 3.721 3.960 0.003 0.000 0.216 113 G HA3 -0.241 3.721 3.960 0.003 0.000 0.216 113 G C -0.378 174.389 174.900 -0.221 0.000 0.999 113 G CA 0.280 45.302 45.100 -0.130 0.000 0.686 113 G HN 0.637 nan 8.290 nan 0.000 0.515 114 Y N -1.524 118.732 120.300 -0.073 0.000 2.301 114 Y HA 0.727 5.279 4.550 0.003 0.000 0.328 114 Y C 1.080 176.864 175.900 -0.193 0.000 1.242 114 Y CA -0.523 57.543 58.100 -0.057 0.000 1.323 114 Y CB 0.674 39.186 38.460 0.086 0.000 1.266 114 Y HN 0.106 nan 8.280 nan 0.000 0.527 115 H N 1.031 120.215 119.070 0.189 0.000 2.516 115 H HA 0.378 4.936 4.556 0.004 0.000 0.284 115 H C -0.564 174.893 175.328 0.213 0.000 0.999 115 H CA 0.613 56.726 56.048 0.109 0.000 1.303 115 H CB 0.620 30.420 29.762 0.063 0.000 1.452 115 H HN 0.439 nan 8.280 nan 0.000 0.530 116 V N 0.963 121.126 119.914 0.414 0.000 2.709 116 V HA 0.270 4.392 4.120 0.003 0.000 0.308 116 V C -0.773 175.503 176.094 0.303 0.000 1.062 116 V CA -0.985 61.511 62.300 0.326 0.000 0.901 116 V CB 2.421 34.392 31.823 0.246 0.000 1.003 116 V HN 0.213 nan 8.190 nan 0.000 0.425 117 Q N 2.937 122.862 119.800 0.209 0.000 2.325 117 Q HA 0.764 5.106 4.340 0.003 0.000 0.270 117 Q C -2.031 174.085 176.000 0.194 0.000 1.020 117 Q CA -0.355 55.501 55.803 0.089 0.000 0.785 117 Q CB 2.283 30.910 28.738 -0.183 0.000 1.259 117 Q HN 0.604 nan 8.270 nan 0.000 0.452 118 V N 2.675 122.769 119.914 0.300 0.000 2.735 118 V HA 0.504 4.626 4.120 0.003 0.000 0.310 118 V C -0.430 175.857 176.094 0.322 0.000 1.061 118 V CA -0.619 61.840 62.300 0.264 0.000 0.913 118 V CB 2.383 34.320 31.823 0.191 0.000 1.005 118 V HN 0.825 nan 8.190 nan 0.000 0.428 119 T N 3.736 118.439 114.554 0.248 0.000 2.771 119 T HA 0.768 5.120 4.350 0.003 0.000 0.281 119 T C -0.186 174.509 174.700 -0.008 0.000 0.982 119 T CA -0.184 62.029 62.100 0.190 0.000 0.978 119 T CB 1.403 70.443 68.868 0.287 0.000 0.930 119 T HN 0.991 nan 8.240 nan 0.000 0.447 120 A N 2.977 125.700 122.820 -0.161 0.000 2.435 120 A HA 0.743 5.065 4.320 0.003 0.000 0.304 120 A C 0.482 177.724 177.584 -0.569 0.000 1.064 120 A CA -0.770 51.123 52.037 -0.241 0.000 0.727 120 A CB 1.544 20.474 19.000 -0.115 0.000 1.284 120 A HN 0.842 nan 8.150 nan 0.000 0.415 121 R N -0.362 119.781 120.500 -0.595 0.000 2.412 121 R HA 0.208 4.550 4.340 0.003 0.000 0.212 121 R C -0.752 175.008 176.300 -0.900 0.000 0.878 121 R CA 0.991 56.591 56.100 -0.833 0.000 1.022 121 R CB 0.652 30.659 30.300 -0.489 0.000 1.265 121 R HN 0.946 nan 8.270 nan 0.000 0.620 122 D N -2.120 118.018 120.400 -0.437 0.000 2.677 122 D HA 0.092 4.734 4.640 0.003 0.000 0.298 122 D C -0.061 176.326 176.300 0.145 0.000 1.250 122 D CA -0.741 53.218 54.000 -0.069 0.000 0.888 122 D CB 0.531 41.277 40.800 -0.089 0.000 1.397 122 D HN -0.330 nan 8.370 nan 0.000 0.461 123 E N -0.557 119.727 120.200 0.139 0.000 2.209 123 E HA -0.108 4.244 4.350 0.003 0.000 0.196 123 E C 0.737 177.334 176.600 -0.005 0.000 0.993 123 E CA 1.308 57.734 56.400 0.043 0.000 0.819 123 E CB -0.145 29.555 29.700 -0.001 0.000 0.745 123 E HN 0.389 nan 8.360 nan 0.000 0.477 124 D N 0.344 120.739 120.400 -0.009 0.000 2.264 124 D HA -0.105 4.537 4.640 0.003 0.000 0.208 124 D C 0.753 177.040 176.300 -0.022 0.000 0.966 124 D CA 0.781 54.769 54.000 -0.019 0.000 0.864 124 D CB -0.101 40.684 40.800 -0.024 0.000 0.933 124 D HN 0.170 nan 8.370 nan 0.000 0.499 125 D N -0.371 120.012 120.400 -0.027 0.000 2.355 125 D HA 0.036 4.678 4.640 0.003 0.000 0.218 125 D C 0.766 177.049 176.300 -0.029 0.000 1.004 125 D CA 0.201 54.182 54.000 -0.032 0.000 0.880 125 D CB 0.486 41.247 40.800 -0.065 0.000 0.911 125 D HN 0.263 nan 8.370 nan 0.000 0.528 126 L N 1.055 122.251 121.223 -0.045 0.000 3.096 126 L HA 0.222 4.564 4.340 0.003 0.000 0.272 126 L C -0.058 176.760 176.870 -0.088 0.000 1.311 126 L CA -0.594 54.190 54.840 -0.094 0.000 0.943 126 L CB 0.546 42.493 42.059 -0.187 0.000 1.348 126 L HN -0.271 nan 8.230 nan 0.000 0.562 127 D N 0.544 120.927 120.400 -0.029 0.000 2.371 127 D HA -0.054 4.588 4.640 0.003 0.000 0.256 127 D C 1.308 177.624 176.300 0.027 0.000 1.193 127 D CA 0.177 54.173 54.000 -0.007 0.000 0.881 127 D CB 1.146 41.956 40.800 0.016 0.000 1.143 127 D HN 0.305 nan 8.370 nan 0.000 0.473 128 E N 3.115 123.330 120.200 0.026 0.000 2.097 128 E HA -0.307 4.045 4.350 0.003 0.000 0.196 128 E C 1.046 177.762 176.600 0.193 0.000 1.000 128 E CA 1.212 57.681 56.400 0.116 0.000 0.804 128 E CB 0.130 29.911 29.700 0.135 0.000 0.740 128 E HN 0.512 nan 8.360 nan 0.000 0.454 129 N N 0.440 119.217 118.700 0.128 0.000 2.188 129 N HA -0.183 4.559 4.740 0.003 0.000 0.184 129 N C 1.807 177.380 175.510 0.105 0.000 1.018 129 N CA 1.396 54.514 53.050 0.113 0.000 0.858 129 N CB -0.299 38.234 38.487 0.078 0.000 0.989 129 N HN 0.293 nan 8.380 nan 0.000 0.426 130 E N 1.506 121.762 120.200 0.092 0.000 2.085 130 E HA -0.087 4.265 4.350 0.003 0.000 0.194 130 E C 1.983 178.651 176.600 0.113 0.000 0.994 130 E CA 1.019 57.469 56.400 0.084 0.000 0.801 130 E CB -0.370 29.369 29.700 0.065 0.000 0.743 130 E HN 0.307 nan 8.360 nan 0.000 0.453 131 L N 0.010 121.329 121.223 0.160 0.000 2.109 131 L HA -0.053 4.289 4.340 0.003 0.000 0.207 131 L C 2.552 179.541 176.870 0.199 0.000 1.086 131 L CA 0.702 55.674 54.840 0.220 0.000 0.760 131 L CB -0.369 41.899 42.059 0.349 0.000 0.910 131 L HN 0.221 nan 8.230 nan 0.000 0.437 132 L N -0.740 120.601 121.223 0.196 0.000 2.191 132 L HA -0.227 4.115 4.340 0.003 0.000 0.212 132 L C 2.587 179.494 176.870 0.062 0.000 1.103 132 L CA 1.105 56.005 54.840 0.100 0.000 0.769 132 L CB -0.307 41.817 42.059 0.108 0.000 0.908 132 L HN 0.399 nan 8.230 nan 0.000 0.438 133 M N -0.133 119.513 119.600 0.077 0.000 2.156 133 M HA -0.180 4.302 4.480 0.003 0.000 0.264 133 M C 2.221 178.555 176.300 0.057 0.000 1.067 133 M CA 1.669 57.003 55.300 0.057 0.000 1.131 133 M CB 0.035 32.670 32.600 0.057 0.000 1.368 133 M HN 0.046 nan 8.290 nan 0.000 0.416 134 K N 0.413 120.860 120.400 0.078 0.000 2.097 134 K HA -0.111 4.211 4.320 0.003 0.000 0.206 134 K C 1.825 178.472 176.600 0.079 0.000 1.049 134 K CA 1.461 57.799 56.287 0.085 0.000 0.933 134 K CB -0.272 32.295 32.500 0.111 0.000 0.717 134 K HN 0.430 nan 8.250 nan 0.000 0.442 135 I N 0.465 121.076 120.570 0.068 0.000 2.252 135 I HA -0.268 3.904 4.170 0.003 0.000 0.245 135 I C 2.635 178.752 176.117 -0.000 0.000 1.102 135 I CA 0.948 62.269 61.300 0.034 0.000 1.385 135 I CB -0.243 37.746 38.000 -0.018 0.000 1.064 135 I HN 0.143 nan 8.210 nan 0.000 0.414 136 S N 1.003 116.703 115.700 0.000 0.000 2.382 136 S HA -0.126 4.346 4.470 0.003 0.000 0.228 136 S C 1.595 176.195 174.600 0.001 0.000 1.027 136 S CA 1.387 59.581 58.200 -0.010 0.000 0.991 136 S CB -0.227 62.972 63.200 -0.002 0.000 0.823 136 S HN 0.409 nan 8.310 nan 0.000 0.469 137 N N 1.551 120.264 118.700 0.021 0.000 2.383 137 N HA 0.278 5.020 4.740 0.003 0.000 0.192 137 N C 0.104 175.637 175.510 0.038 0.000 1.141 137 N CA 0.419 53.485 53.050 0.027 0.000 0.851 137 N CB 0.102 38.610 38.487 0.035 0.000 0.976 137 N HN 0.451 nan 8.380 nan 0.000 0.465 138 A N 0.402 123.248 122.820 0.043 0.000 2.386 138 A HA 0.618 4.940 4.320 0.003 0.000 0.248 138 A C 0.771 178.394 177.584 0.065 0.000 1.082 138 A CA -0.262 51.819 52.037 0.073 0.000 0.789 138 A CB 0.433 19.498 19.000 0.110 0.000 1.025 138 A HN 0.256 nan 8.150 nan 0.000 0.490 139 A N 1.398 124.270 122.820 0.086 0.000 2.529 139 A HA 0.720 5.042 4.320 0.003 0.000 0.269 139 A C 1.023 178.684 177.584 0.128 0.000 1.509 139 A CA 0.032 52.113 52.037 0.073 0.000 0.857 139 A CB -0.661 18.369 19.000 0.050 0.000 1.531 139 A HN 1.759 nan 8.150 nan 0.000 0.541 140 G N -1.838 107.017 108.800 0.092 0.000 2.667 140 G HA2 0.538 4.500 3.960 0.003 0.000 0.250 140 G HA3 0.538 4.500 3.960 0.003 0.000 0.250 140 G C 0.561 175.481 174.900 0.034 0.000 1.212 140 G CA 0.193 45.362 45.100 0.115 0.000 0.874 140 G HN 1.356 nan 8.290 nan 0.000 0.561 141 A N 0.000 122.759 122.820 -0.101 0.000 2.254 141 A HA 0.000 4.322 4.320 0.003 0.000 0.244 141 A CA 0.000 51.760 52.037 -0.461 0.000 0.836 141 A CB 0.000 18.754 19.000 -0.410 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486