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 1uj4_1_A DATA FIRST_RESID 3 DATA SEQUENCE RPLESYKKEA AHAAIAYVQD GXVVGLGTGS TARYAVLELA RRLREGELKG DATA SEQUENCE VVGVPTSRAT EELAKREGIP LVDLPPEGVD LAIDGADEIA PGLALIKGXG DATA SEQUENCE GALLREKIVE RVAKEFIVIA DHTKKVPVLG RGPVPVEIVP FGYRATLKAI DATA SEQUENCE ADLGGEPELR XDGDEFYFTD GGHLIADCRF GPIGDPLGLH RALLEIPGVV DATA SEQUENCE ETGLFVGXAT RALVAGPFGV EELLP 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 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.282 176.300 -0.030 0.000 0.893 3 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 3 R CB 0.000 30.308 30.300 0.013 0.000 0.687 4 P HA -0.083 nan 4.420 nan 0.000 0.216 4 P C 1.183 178.392 177.300 -0.151 0.000 1.150 4 P CA 0.926 63.974 63.100 -0.086 0.000 0.843 4 P CB 0.280 31.956 31.700 -0.041 0.000 0.787 5 L N -0.911 120.284 121.223 -0.046 0.000 2.376 5 L HA -0.082 4.205 4.340 -0.089 0.000 0.219 5 L C 2.247 179.102 176.870 -0.025 0.000 1.133 5 L CA 0.728 55.574 54.840 0.011 0.000 0.816 5 L CB -0.647 41.495 42.059 0.139 0.000 0.933 5 L HN -0.046 nan 8.230 nan 0.000 0.449 6 E N 0.482 120.659 120.200 -0.039 0.000 2.097 6 E HA -0.226 4.071 4.350 -0.089 0.000 0.196 6 E C 2.374 178.867 176.600 -0.179 0.000 1.000 6 E CA 1.793 58.183 56.400 -0.018 0.000 0.804 6 E CB -0.365 29.356 29.700 0.034 0.000 0.740 6 E HN 0.587 nan 8.360 nan 0.000 0.454 7 S N 0.086 115.631 115.700 -0.258 0.000 2.383 7 S HA -0.189 4.228 4.470 -0.089 0.000 0.229 7 S C 2.186 176.658 174.600 -0.214 0.000 1.030 7 S CA 1.088 59.104 58.200 -0.306 0.000 1.002 7 S CB -0.937 62.059 63.200 -0.340 0.000 0.829 7 S HN 0.379 nan 8.310 nan 0.000 0.467 8 Y N 2.140 122.385 120.300 -0.093 0.000 2.200 8 Y HA -0.030 4.466 4.550 -0.089 0.000 0.290 8 Y C 2.763 178.622 175.900 -0.067 0.000 1.137 8 Y CA 0.933 59.000 58.100 -0.055 0.000 1.163 8 Y CB -0.216 38.262 38.460 0.029 0.000 0.988 8 Y HN 0.226 nan 8.280 nan 0.000 0.518 9 K N 0.546 120.999 120.400 0.089 0.000 2.063 9 K HA -0.224 4.043 4.320 -0.089 0.000 0.208 9 K C 2.055 178.602 176.600 -0.088 0.000 1.048 9 K CA 1.534 57.863 56.287 0.070 0.000 0.928 9 K CB -0.164 32.450 32.500 0.190 0.000 0.713 9 K HN 0.164 nan 8.250 nan 0.000 0.442 10 K N 1.426 121.551 120.400 -0.458 0.000 2.057 10 K HA -0.169 4.098 4.320 -0.089 0.000 0.206 10 K C 1.803 178.166 176.600 -0.395 0.000 1.050 10 K CA 1.435 57.313 56.287 -0.681 0.000 0.935 10 K CB 0.142 32.053 32.500 -0.982 0.000 0.715 10 K HN 0.152 nan 8.250 nan 0.000 0.439 11 E N -0.011 120.049 120.200 -0.233 0.000 2.051 11 E HA -0.198 4.099 4.350 -0.089 0.000 0.192 11 E C 1.986 178.593 176.600 0.012 0.000 0.991 11 E CA 1.130 57.470 56.400 -0.099 0.000 0.799 11 E CB -0.131 29.563 29.700 -0.009 0.000 0.748 11 E HN 0.402 nan 8.360 nan 0.000 0.449 12 A N 1.581 124.421 122.820 0.033 0.000 1.883 12 A HA -0.170 4.097 4.320 -0.089 0.000 0.217 12 A C 2.404 180.045 177.584 0.095 0.000 1.186 12 A CA 1.863 53.937 52.037 0.061 0.000 0.624 12 A CB -0.778 18.256 19.000 0.057 0.000 0.822 12 A HN 0.305 nan 8.150 nan 0.000 0.444 13 A N -0.747 122.148 122.820 0.124 0.000 1.865 13 A HA -0.236 4.031 4.320 -0.089 0.000 0.217 13 A C 1.987 179.724 177.584 0.255 0.000 1.191 13 A CA 1.676 53.832 52.037 0.199 0.000 0.623 13 A CB -1.219 17.957 19.000 0.293 0.000 0.826 13 A HN 0.754 nan 8.150 nan 0.000 0.444 14 H N -0.882 118.224 119.070 0.060 0.000 2.422 14 H HA -0.069 4.434 4.556 -0.089 0.000 0.298 14 H C 2.458 177.832 175.328 0.076 0.000 1.098 14 H CA 0.670 56.754 56.048 0.060 0.000 1.315 14 H CB 0.008 29.790 29.762 0.033 0.000 1.382 14 H HN 0.586 nan 8.280 nan 0.000 0.523 15 A N 1.201 124.144 122.820 0.205 0.000 1.930 15 A HA -0.072 4.195 4.320 -0.089 0.000 0.217 15 A C 2.602 180.329 177.584 0.239 0.000 1.175 15 A CA 1.241 53.388 52.037 0.183 0.000 0.627 15 A CB -0.612 18.476 19.000 0.146 0.000 0.815 15 A HN 0.441 nan 8.150 nan 0.000 0.443 16 A N -0.115 122.812 122.820 0.177 0.000 1.969 16 A HA 0.006 4.273 4.320 -0.089 0.000 0.218 16 A C 1.817 179.533 177.584 0.221 0.000 1.169 16 A CA 1.350 53.478 52.037 0.152 0.000 0.635 16 A CB -0.432 18.594 19.000 0.043 0.000 0.810 16 A HN 0.397 nan 8.150 nan 0.000 0.445 17 I N 0.176 120.841 120.570 0.157 0.000 2.567 17 I HA -0.200 3.916 4.170 -0.089 0.000 0.257 17 I C 2.677 178.866 176.117 0.120 0.000 1.184 17 I CA 1.102 62.467 61.300 0.108 0.000 1.451 17 I CB -1.648 36.368 38.000 0.027 0.000 1.089 17 I HN 0.358 nan 8.210 nan 0.000 0.441 18 A N -0.196 122.716 122.820 0.154 0.000 2.067 18 A HA -0.185 4.081 4.320 -0.089 0.000 0.219 18 A C 1.928 179.516 177.584 0.007 0.000 1.158 18 A CA 1.074 53.144 52.037 0.055 0.000 0.661 18 A CB -0.758 18.244 19.000 0.005 0.000 0.801 18 A HN 0.401 nan 8.150 nan 0.000 0.452 19 Y N -0.577 119.736 120.300 0.023 0.000 2.546 19 Y HA 0.149 4.646 4.550 -0.088 0.000 0.287 19 Y C 0.818 176.732 175.900 0.024 0.000 1.158 19 Y CA -0.326 57.788 58.100 0.024 0.000 1.307 19 Y CB -0.290 38.187 38.460 0.029 0.000 1.036 19 Y HN -0.007 nan 8.280 nan 0.000 0.532 20 V N 1.934 121.941 119.914 0.154 0.000 2.614 20 V HA 0.085 4.151 4.120 -0.089 0.000 0.291 20 V C -0.054 176.074 176.094 0.056 0.000 1.049 20 V CA -0.543 61.815 62.300 0.096 0.000 1.038 20 V CB 0.935 32.802 31.823 0.074 0.000 0.980 20 V HN 0.208 nan 8.190 nan 0.000 0.481 21 Q N 1.807 121.636 119.800 0.048 0.000 2.399 21 Q HA 0.392 4.679 4.340 -0.089 0.000 0.276 21 Q C -1.094 174.921 176.000 0.025 0.000 1.098 21 Q CA -1.091 54.730 55.803 0.029 0.000 0.827 21 Q CB 1.799 30.554 28.738 0.028 0.000 1.386 21 Q HN 0.635 nan 8.270 nan 0.000 0.443 22 D N 0.970 121.380 120.400 0.017 0.000 2.506 22 D HA 0.230 4.817 4.640 -0.089 0.000 0.234 22 D C 0.729 177.039 176.300 0.017 0.000 1.143 22 D CA 1.511 55.520 54.000 0.015 0.000 0.871 22 D CB 0.436 41.242 40.800 0.010 0.000 1.190 22 D HN 0.761 nan 8.370 nan 0.000 0.459 26 V N 3.050 122.981 119.914 0.028 0.000 2.448 26 V HA 0.781 4.848 4.120 -0.089 0.000 0.295 26 V C 0.849 176.959 176.094 0.028 0.000 1.025 26 V CA -0.179 62.141 62.300 0.034 0.000 0.859 26 V CB 2.056 33.904 31.823 0.042 0.000 0.988 26 V HN 0.993 nan 8.190 nan 0.000 0.431 27 G N 4.731 113.547 108.800 0.026 0.000 2.355 27 G HA2 0.544 4.451 3.960 -0.089 0.000 0.276 27 G HA3 0.544 4.451 3.960 -0.089 0.000 0.276 27 G C -0.556 174.361 174.900 0.029 0.000 1.198 27 G CA -0.427 44.681 45.100 0.013 0.000 0.876 27 G HN 0.633 nan 8.290 nan 0.000 0.478 28 L N 3.377 124.616 121.223 0.027 0.000 2.262 28 L HA 0.405 4.692 4.340 -0.089 0.000 0.288 28 L C 1.310 178.202 176.870 0.036 0.000 1.035 28 L CA -0.872 53.990 54.840 0.036 0.000 0.820 28 L CB 1.113 43.191 42.059 0.030 0.000 1.204 28 L HN 0.634 nan 8.230 nan 0.000 0.424 29 G N 2.408 111.239 108.800 0.051 0.000 2.712 29 G HA2 0.337 4.244 3.960 -0.089 0.000 0.258 29 G HA3 0.337 4.244 3.960 -0.089 0.000 0.258 29 G C -0.243 174.679 174.900 0.037 0.000 1.241 29 G CA -0.091 45.039 45.100 0.051 0.000 0.923 29 G HN 0.498 nan 8.290 nan 0.000 0.548 30 T N -0.805 113.768 114.554 0.032 0.000 2.893 30 T HA 0.733 5.030 4.350 -0.089 0.000 0.291 30 T C 0.203 174.912 174.700 0.014 0.000 1.028 30 T CA 0.638 62.752 62.100 0.024 0.000 0.995 30 T CB 1.632 70.520 68.868 0.033 0.000 1.051 30 T HN 1.919 nan 8.240 nan 0.000 0.470 31 G N 0.962 109.762 108.800 0.001 0.000 2.406 31 G HA2 0.079 3.985 3.960 -0.089 0.000 0.680 31 G HA3 0.079 3.985 3.960 -0.089 0.000 0.680 31 G C 0.777 175.663 174.900 -0.025 0.000 1.338 31 G CA 0.178 45.273 45.100 -0.008 0.000 0.941 31 G HN 1.052 nan 8.290 nan 0.000 0.633 32 S N -0.942 114.739 115.700 -0.031 0.000 2.370 32 S HA -0.159 4.258 4.470 -0.089 0.000 0.226 32 S C 2.209 176.784 174.600 -0.042 0.000 1.033 32 S CA 2.858 61.016 58.200 -0.069 0.000 1.011 32 S CB -0.613 62.571 63.200 -0.026 0.000 0.852 32 S HN 1.198 nan 8.310 nan 0.000 0.457 33 T N 2.470 117.065 114.554 0.068 0.000 2.812 33 T HA 0.209 4.505 4.350 -0.089 0.000 0.264 33 T C 2.240 177.030 174.700 0.151 0.000 1.042 33 T CA 1.230 63.436 62.100 0.176 0.000 1.140 33 T CB -0.803 68.145 68.868 0.133 0.000 0.870 33 T HN 0.633 nan 8.240 nan 0.000 0.445 34 A N 1.564 124.430 122.820 0.077 0.000 2.019 34 A HA -0.071 4.196 4.320 -0.089 0.000 0.219 34 A C 2.254 179.868 177.584 0.050 0.000 1.164 34 A CA 1.610 53.691 52.037 0.072 0.000 0.644 34 A CB -0.567 18.463 19.000 0.051 0.000 0.805 34 A HN 0.411 nan 8.150 nan 0.000 0.449 35 R N -1.571 118.916 120.500 -0.022 0.000 2.091 35 R HA -0.179 4.108 4.340 -0.089 0.000 0.238 35 R C 1.780 178.043 176.300 -0.061 0.000 1.136 35 R CA 1.917 57.962 56.100 -0.091 0.000 0.959 35 R CB -0.444 29.729 30.300 -0.211 0.000 0.856 35 R HN 0.649 nan 8.270 nan 0.000 0.437 36 Y N -0.246 120.098 120.300 0.073 0.000 2.224 36 Y HA -0.155 4.343 4.550 -0.087 0.000 0.289 36 Y C 2.434 178.417 175.900 0.137 0.000 1.146 36 Y CA 0.855 59.023 58.100 0.114 0.000 1.182 36 Y CB -0.126 38.404 38.460 0.116 0.000 0.983 36 Y HN 0.262 nan 8.280 nan 0.000 0.524 37 A N -0.347 122.625 122.820 0.255 0.000 1.873 37 A HA -0.148 4.119 4.320 -0.089 0.000 0.215 37 A C 2.332 179.977 177.584 0.101 0.000 1.186 37 A CA 1.821 53.960 52.037 0.170 0.000 0.616 37 A CB -1.167 17.914 19.000 0.135 0.000 0.823 37 A HN 0.228 nan 8.150 nan 0.000 0.442 38 V N 0.203 120.164 119.914 0.079 0.000 2.332 38 V HA -0.267 3.800 4.120 -0.089 0.000 0.248 38 V C 2.572 178.693 176.094 0.046 0.000 1.055 38 V CA 1.973 64.302 62.300 0.049 0.000 1.038 38 V CB -0.764 31.077 31.823 0.030 0.000 0.651 38 V HN 0.556 nan 8.190 nan 0.000 0.450 39 L N -0.267 120.995 121.223 0.066 0.000 2.027 39 L HA -0.176 4.110 4.340 -0.089 0.000 0.206 39 L C 2.662 179.563 176.870 0.052 0.000 1.074 39 L CA 1.819 56.701 54.840 0.069 0.000 0.745 39 L CB -0.522 41.605 42.059 0.113 0.000 0.898 39 L HN 0.360 nan 8.230 nan 0.000 0.433 40 E N 0.577 120.801 120.200 0.040 0.000 2.072 40 E HA -0.231 4.065 4.350 -0.089 0.000 0.191 40 E C 1.973 178.528 176.600 -0.075 0.000 0.985 40 E CA 1.099 57.434 56.400 -0.108 0.000 0.801 40 E CB -0.258 29.205 29.700 -0.394 0.000 0.750 40 E HN 0.238 nan 8.360 nan 0.000 0.452 41 L N 0.458 121.666 121.223 -0.024 0.000 2.017 41 L HA -0.034 4.253 4.340 -0.089 0.000 0.208 41 L C 2.222 179.091 176.870 -0.003 0.000 1.073 41 L CA 2.417 57.253 54.840 -0.007 0.000 0.745 41 L CB -1.203 40.866 42.059 0.018 0.000 0.894 41 L HN 0.166 nan 8.230 nan 0.000 0.432 42 A N -0.309 122.514 122.820 0.006 0.000 1.908 42 A HA -0.278 3.989 4.320 -0.089 0.000 0.218 42 A C 2.563 180.150 177.584 0.004 0.000 1.181 42 A CA 1.966 54.009 52.037 0.009 0.000 0.627 42 A CB -0.726 18.283 19.000 0.015 0.000 0.818 42 A HN 0.549 nan 8.150 nan 0.000 0.445 43 R N -0.419 120.080 120.500 -0.002 0.000 2.080 43 R HA -0.138 4.149 4.340 -0.089 0.000 0.236 43 R C 2.394 178.688 176.300 -0.009 0.000 1.137 43 R CA 1.650 57.748 56.100 -0.004 0.000 0.943 43 R CB -0.279 30.015 30.300 -0.009 0.000 0.846 43 R HN 0.532 nan 8.270 nan 0.000 0.431 44 R N 0.210 120.698 120.500 -0.020 0.000 2.120 44 R HA -0.110 4.177 4.340 -0.089 0.000 0.234 44 R C 2.374 178.670 176.300 -0.005 0.000 1.123 44 R CA 1.180 57.270 56.100 -0.016 0.000 0.975 44 R CB -0.286 30.000 30.300 -0.023 0.000 0.866 44 R HN 0.314 nan 8.270 nan 0.000 0.446 45 L N 0.046 121.268 121.223 -0.002 0.000 2.109 45 L HA -0.100 4.186 4.340 -0.089 0.000 0.207 45 L C 2.589 179.461 176.870 0.004 0.000 1.086 45 L CA 1.183 56.025 54.840 0.003 0.000 0.760 45 L CB -0.253 41.809 42.059 0.006 0.000 0.910 45 L HN 0.117 nan 8.230 nan 0.000 0.437 46 R N -0.182 120.321 120.500 0.004 0.000 2.092 46 R HA -0.094 4.193 4.340 -0.089 0.000 0.231 46 R C 1.701 178.004 176.300 0.004 0.000 1.119 46 R CA 0.843 56.946 56.100 0.005 0.000 0.970 46 R CB -0.045 30.259 30.300 0.007 0.000 0.864 46 R HN 0.337 nan 8.270 nan 0.000 0.440 47 E N -0.504 119.697 120.200 0.003 0.000 2.489 47 E HA 0.041 4.338 4.350 -0.089 0.000 0.193 47 E C 0.977 177.578 176.600 0.002 0.000 1.057 47 E CA 0.603 57.005 56.400 0.002 0.000 0.866 47 E CB 0.571 30.271 29.700 0.001 0.000 0.916 47 E HN 0.507 nan 8.360 nan 0.000 0.500 48 G N 2.111 110.912 108.800 0.002 0.000 2.153 48 G HA2 -0.352 3.555 3.960 -0.089 0.000 0.252 48 G HA3 -0.352 3.555 3.960 -0.089 0.000 0.252 48 G C 0.744 175.644 174.900 0.001 0.000 0.994 48 G CA 0.693 45.794 45.100 0.002 0.000 0.698 48 G HN 0.377 nan 8.290 nan 0.000 0.521 49 E N -0.966 119.234 120.200 -0.001 0.000 2.274 49 E HA 0.243 4.540 4.350 -0.089 0.000 0.194 49 E C 1.177 177.776 176.600 -0.001 0.000 0.996 49 E CA 0.514 56.913 56.400 -0.003 0.000 0.840 49 E CB 0.267 29.963 29.700 -0.006 0.000 0.772 49 E HN 0.592 nan 8.360 nan 0.000 0.491 50 L N 0.131 121.354 121.223 0.001 0.000 2.359 50 L HA 0.475 4.761 4.340 -0.089 0.000 0.256 50 L C -0.880 175.993 176.870 0.005 0.000 1.026 50 L CA -1.022 53.821 54.840 0.004 0.000 0.828 50 L CB 2.247 44.309 42.059 0.006 0.000 1.406 50 L HN -0.130 nan 8.230 nan 0.000 0.413 51 K N -1.023 119.381 120.400 0.008 0.000 2.575 51 K HA 0.633 4.900 4.320 -0.089 0.000 0.279 51 K C 0.189 176.794 176.600 0.010 0.000 0.969 51 K CA -0.259 56.032 56.287 0.008 0.000 0.868 51 K CB 1.761 34.264 32.500 0.006 0.000 1.457 51 K HN 0.637 nan 8.250 nan 0.000 0.426 52 G N 0.035 108.841 108.800 0.009 0.000 2.175 52 G HA2 -0.235 3.672 3.960 -0.089 0.000 0.265 52 G HA3 -0.235 3.672 3.960 -0.089 0.000 0.265 52 G C -0.121 174.786 174.900 0.013 0.000 0.979 52 G CA 0.332 45.438 45.100 0.010 0.000 0.663 52 G HN 0.441 nan 8.290 nan 0.000 0.533 53 V N 0.988 120.911 119.914 0.014 0.000 2.546 53 V HA 0.596 4.663 4.120 -0.089 0.000 0.284 53 V C 0.893 176.996 176.094 0.016 0.000 1.050 53 V CA -0.081 62.229 62.300 0.017 0.000 0.981 53 V CB 1.484 33.319 31.823 0.020 0.000 0.990 53 V HN 1.014 nan 8.190 nan 0.000 0.474 54 V N 2.045 121.969 119.914 0.017 0.000 2.914 54 V HA 1.066 5.133 4.120 -0.089 0.000 0.314 54 V C 0.152 176.256 176.094 0.017 0.000 1.084 54 V CA -0.378 61.931 62.300 0.015 0.000 0.963 54 V CB 1.634 33.464 31.823 0.012 0.000 1.025 54 V HN 0.920 nan 8.190 nan 0.000 0.432 55 G N 0.852 109.661 108.800 0.016 0.000 2.537 55 G HA2 0.665 4.572 3.960 -0.089 0.000 0.308 55 G HA3 0.665 4.572 3.960 -0.089 0.000 0.308 55 G C -1.422 173.486 174.900 0.014 0.000 1.237 55 G CA -0.925 44.185 45.100 0.017 0.000 0.968 55 G HN 1.065 nan 8.290 nan 0.000 0.481 56 V N 2.657 122.579 119.914 0.013 0.000 2.376 56 V HA 0.392 4.459 4.120 -0.089 0.000 0.287 56 V C -2.064 174.037 176.094 0.011 0.000 1.015 56 V CA -1.474 60.831 62.300 0.009 0.000 0.834 56 V CB 1.880 33.705 31.823 0.004 0.000 1.001 56 V HN 0.666 nan 8.190 nan 0.000 0.428 57 P HA 0.148 nan 4.420 nan 0.000 0.276 57 P C 0.662 177.972 177.300 0.017 0.000 1.235 57 P CA -0.032 63.077 63.100 0.016 0.000 0.772 57 P CB 1.216 32.925 31.700 0.015 0.000 0.871 58 T N -1.041 113.526 114.554 0.022 0.000 3.169 58 T HA 0.185 4.482 4.350 -0.089 0.000 0.250 58 T C 0.599 175.323 174.700 0.039 0.000 1.111 58 T CA -0.095 62.022 62.100 0.029 0.000 1.010 58 T CB -0.594 68.293 68.868 0.031 0.000 0.984 58 T HN 0.604 nan 8.240 nan 0.000 0.537 59 S N -0.701 115.019 115.700 0.034 0.000 2.578 59 S HA 0.464 4.881 4.470 -0.089 0.000 0.272 59 S C 0.261 174.879 174.600 0.030 0.000 1.145 59 S CA -1.258 56.965 58.200 0.040 0.000 0.835 59 S CB 1.521 64.751 63.200 0.050 0.000 1.104 59 S HN 0.091 nan 8.310 nan 0.000 0.458 60 R N 0.601 121.118 120.500 0.029 0.000 2.115 60 R HA 0.017 4.303 4.340 -0.089 0.000 0.230 60 R C 2.413 178.726 176.300 0.021 0.000 1.111 60 R CA 1.444 57.556 56.100 0.020 0.000 0.976 60 R CB -0.716 29.593 30.300 0.016 0.000 0.870 60 R HN 0.786 nan 8.270 nan 0.000 0.445 61 A N 0.389 123.226 122.820 0.029 0.000 1.902 61 A HA -0.137 4.130 4.320 -0.089 0.000 0.217 61 A C 2.109 179.703 177.584 0.016 0.000 1.181 61 A CA 1.784 53.835 52.037 0.024 0.000 0.623 61 A CB -0.640 18.379 19.000 0.031 0.000 0.818 61 A HN 0.219 nan 8.150 nan 0.000 0.443 62 T N -0.690 113.876 114.554 0.019 0.000 2.857 62 T HA -0.095 4.202 4.350 -0.089 0.000 0.266 62 T C 1.840 176.548 174.700 0.014 0.000 1.048 62 T CA 1.322 63.431 62.100 0.015 0.000 1.139 62 T CB -0.156 68.724 68.868 0.020 0.000 0.874 62 T HN 0.720 nan 8.240 nan 0.000 0.455 63 E N 1.230 121.439 120.200 0.014 0.000 2.058 63 E HA -0.209 4.087 4.350 -0.089 0.000 0.194 63 E C 1.970 178.576 176.600 0.010 0.000 0.997 63 E CA 1.335 57.742 56.400 0.012 0.000 0.801 63 E CB 0.002 29.709 29.700 0.011 0.000 0.746 63 E HN 0.585 nan 8.360 nan 0.000 0.450 64 E N 0.269 120.474 120.200 0.009 0.000 2.072 64 E HA -0.184 4.113 4.350 -0.089 0.000 0.191 64 E C 2.238 178.842 176.600 0.006 0.000 0.985 64 E CA 0.898 57.303 56.400 0.007 0.000 0.801 64 E CB -0.137 29.568 29.700 0.008 0.000 0.750 64 E HN 0.233 nan 8.360 nan 0.000 0.452 65 L N 1.272 122.498 121.223 0.006 0.000 1.994 65 L HA -0.122 4.165 4.340 -0.089 0.000 0.208 65 L C 2.278 179.152 176.870 0.006 0.000 1.071 65 L CA 2.098 56.940 54.840 0.003 0.000 0.745 65 L CB -0.696 41.362 42.059 -0.002 0.000 0.892 65 L HN 0.036 nan 8.230 nan 0.000 0.431 66 A N -0.340 122.486 122.820 0.009 0.000 1.865 66 A HA -0.274 3.993 4.320 -0.089 0.000 0.217 66 A C 2.342 179.932 177.584 0.010 0.000 1.191 66 A CA 2.306 54.350 52.037 0.011 0.000 0.623 66 A CB -0.631 18.377 19.000 0.013 0.000 0.826 66 A HN 0.552 nan 8.150 nan 0.000 0.444 67 K N -1.061 119.344 120.400 0.009 0.000 2.026 67 K HA -0.157 4.110 4.320 -0.089 0.000 0.208 67 K C 2.377 178.981 176.600 0.007 0.000 1.048 67 K CA 1.510 57.801 56.287 0.008 0.000 0.929 67 K CB -0.201 32.303 32.500 0.006 0.000 0.713 67 K HN 0.462 nan 8.250 nan 0.000 0.439 68 R N 1.279 121.783 120.500 0.007 0.000 2.127 68 R HA -0.134 4.152 4.340 -0.089 0.000 0.238 68 R C 1.359 177.664 176.300 0.008 0.000 1.134 68 R CA 1.331 57.435 56.100 0.007 0.000 0.975 68 R CB 0.157 30.460 30.300 0.006 0.000 0.865 68 R HN 0.108 nan 8.270 nan 0.000 0.447 69 E N -1.017 119.188 120.200 0.009 0.000 2.489 69 E HA 0.058 4.355 4.350 -0.089 0.000 0.193 69 E C 0.826 177.432 176.600 0.011 0.000 1.057 69 E CA 0.751 57.158 56.400 0.011 0.000 0.866 69 E CB 0.927 30.635 29.700 0.013 0.000 0.916 69 E HN 0.625 nan 8.360 nan 0.000 0.500 70 G N 1.548 110.354 108.800 0.009 0.000 2.175 70 G HA2 -0.259 3.647 3.960 -0.089 0.000 0.244 70 G HA3 -0.259 3.647 3.960 -0.089 0.000 0.244 70 G C 0.341 175.246 174.900 0.009 0.000 0.982 70 G CA -0.069 45.036 45.100 0.009 0.000 0.641 70 G HN 0.259 nan 8.290 nan 0.000 0.527 71 I N 3.368 123.944 120.570 0.010 0.000 2.337 71 I HA 0.259 4.376 4.170 -0.089 0.000 0.291 71 I C -1.540 174.583 176.117 0.010 0.000 1.046 71 I CA -2.014 59.292 61.300 0.011 0.000 1.324 71 I CB 1.046 39.055 38.000 0.014 0.000 1.409 71 I HN -0.053 nan 8.210 nan 0.000 0.494 72 P HA 0.220 nan 4.420 nan 0.000 0.271 72 P C -0.880 176.426 177.300 0.010 0.000 1.220 72 P CA 0.004 63.109 63.100 0.009 0.000 0.768 72 P CB 1.055 32.759 31.700 0.008 0.000 0.848 73 L N 3.217 124.445 121.223 0.009 0.000 2.322 73 L HA 0.718 5.005 4.340 -0.089 0.000 0.269 73 L C 0.638 177.512 176.870 0.007 0.000 1.012 73 L CA -1.149 53.696 54.840 0.009 0.000 0.815 73 L CB 1.897 43.961 42.059 0.009 0.000 1.295 73 L HN 0.251 nan 8.230 nan 0.000 0.438 74 V N -3.080 116.838 119.914 0.007 0.000 3.181 74 V HA 0.569 4.636 4.120 -0.089 0.000 0.308 74 V C -1.030 175.067 176.094 0.005 0.000 1.214 74 V CA -1.035 61.269 62.300 0.006 0.000 1.053 74 V CB 2.101 33.928 31.823 0.006 0.000 1.069 74 V HN 0.549 nan 8.190 nan 0.000 0.441 75 D N 1.121 121.523 120.400 0.004 0.000 2.344 75 D HA 0.369 4.956 4.640 -0.089 0.000 0.244 75 D C -0.122 176.180 176.300 0.002 0.000 1.134 75 D CA -0.090 53.912 54.000 0.003 0.000 0.930 75 D CB 1.520 42.321 40.800 0.002 0.000 1.175 75 D HN 0.655 nan 8.370 nan 0.000 0.437 76 L N 2.978 124.201 121.223 0.001 0.000 2.534 76 L HA 0.167 4.453 4.340 -0.089 0.000 0.271 76 L C -2.250 174.619 176.870 -0.001 0.000 1.178 76 L CA -0.642 54.197 54.840 -0.001 0.000 0.907 76 L CB -0.138 41.919 42.059 -0.004 0.000 1.164 76 L HN 0.147 nan 8.230 nan 0.000 0.482 77 P HA 0.253 nan 4.420 nan 0.000 0.274 77 P C -2.165 175.135 177.300 -0.001 0.000 1.237 77 P CA -1.098 62.003 63.100 0.001 0.000 0.793 77 P CB 0.210 31.912 31.700 0.003 0.000 0.977 78 P HA -0.196 nan 4.420 nan 0.000 0.216 78 P C 1.175 178.474 177.300 -0.002 0.000 1.150 78 P CA 1.359 64.458 63.100 -0.001 0.000 0.837 78 P CB -0.154 31.546 31.700 -0.000 0.000 0.786 79 E N -0.271 119.930 120.200 0.000 0.000 2.482 79 E HA 0.065 4.362 4.350 -0.089 0.000 0.196 79 E C 1.104 177.704 176.600 0.001 0.000 1.047 79 E CA 1.048 57.449 56.400 0.002 0.000 0.869 79 E CB -0.650 29.052 29.700 0.005 0.000 0.836 79 E HN 0.176 nan 8.360 nan 0.000 0.520 80 G N 0.566 109.365 108.800 -0.002 0.000 2.545 80 G HA2 -0.206 3.701 3.960 -0.089 0.000 0.216 80 G HA3 -0.206 3.701 3.960 -0.089 0.000 0.216 80 G C -0.182 174.719 174.900 0.001 0.000 1.314 80 G CA 0.171 45.268 45.100 -0.004 0.000 0.906 80 G HN 0.777 nan 8.290 nan 0.000 0.563 81 V N -2.813 117.102 119.914 0.001 0.000 3.019 81 V HA 0.830 4.896 4.120 -0.089 0.000 0.317 81 V C 0.828 176.935 176.094 0.021 0.000 1.094 81 V CA 0.418 62.724 62.300 0.010 0.000 1.000 81 V CB 1.931 33.758 31.823 0.007 0.000 1.060 81 V HN 0.718 nan 8.190 nan 0.000 0.443 82 D N 0.553 120.971 120.400 0.030 0.000 2.162 82 D HA 0.152 4.738 4.640 -0.089 0.000 0.203 82 D C 0.179 176.512 176.300 0.056 0.000 0.967 82 D CA 1.587 55.611 54.000 0.040 0.000 0.840 82 D CB 0.653 41.478 40.800 0.041 0.000 0.972 82 D HN 0.460 nan 8.370 nan 0.000 0.482 83 L N -0.630 120.627 121.223 0.058 0.000 2.472 83 L HA 0.587 4.874 4.340 -0.089 0.000 0.260 83 L C -2.037 174.878 176.870 0.076 0.000 0.963 83 L CA -0.790 54.097 54.840 0.078 0.000 0.829 83 L CB 2.225 44.336 42.059 0.087 0.000 1.348 83 L HN -0.141 nan 8.230 nan 0.000 0.408 84 A N 5.308 128.197 122.820 0.115 0.000 2.356 84 A HA 0.863 5.130 4.320 -0.089 0.000 0.310 84 A C -1.263 176.457 177.584 0.228 0.000 1.075 84 A CA -0.376 51.728 52.037 0.112 0.000 0.746 84 A CB 0.941 19.936 19.000 -0.008 0.000 1.221 84 A HN 0.638 nan 8.150 nan 0.000 0.443 85 I N 1.995 122.665 120.570 0.167 0.000 2.436 85 I HA 0.544 4.660 4.170 -0.089 0.000 0.289 85 I C -0.922 175.300 176.117 0.176 0.000 1.010 85 I CA -0.316 61.085 61.300 0.168 0.000 1.098 85 I CB 2.185 40.244 38.000 0.100 0.000 1.266 85 I HN 0.722 nan 8.210 nan 0.000 0.434 86 D N 3.075 123.604 120.400 0.214 0.000 2.671 86 D HA 0.521 5.108 4.640 -0.089 0.000 0.273 86 D C -0.509 175.854 176.300 0.106 0.000 1.264 86 D CA -0.171 53.930 54.000 0.168 0.000 0.788 86 D CB 2.087 43.017 40.800 0.215 0.000 1.324 86 D HN 0.566 nan 8.370 nan 0.000 0.424 87 G N -0.632 108.200 108.800 0.053 0.000 2.531 87 G HA2 0.787 4.694 3.960 -0.089 0.000 0.281 87 G HA3 0.787 4.694 3.960 -0.089 0.000 0.281 87 G C -1.004 173.872 174.900 -0.041 0.000 1.382 87 G CA 0.043 45.148 45.100 0.008 0.000 1.045 87 G HN 0.710 nan 8.290 nan 0.000 0.533 88 A N -1.641 121.142 122.820 -0.062 0.000 2.604 88 A HA 0.586 4.853 4.320 -0.089 0.000 0.295 88 A C -0.066 177.474 177.584 -0.074 0.000 1.067 88 A CA -0.381 51.593 52.037 -0.104 0.000 0.683 88 A CB 1.211 20.140 19.000 -0.118 0.000 1.281 88 A HN 0.382 nan 8.150 nan 0.000 0.407 89 D N 0.435 120.788 120.400 -0.077 0.000 2.213 89 D HA 0.094 4.681 4.640 -0.089 0.000 0.205 89 D C -0.013 176.262 176.300 -0.042 0.000 0.961 89 D CA 1.357 55.329 54.000 -0.048 0.000 0.853 89 D CB 0.554 41.333 40.800 -0.036 0.000 0.967 89 D HN 0.677 nan 8.370 nan 0.000 0.496 90 E N -0.122 120.049 120.200 -0.047 0.000 2.321 90 E HA 0.489 4.786 4.350 -0.089 0.000 0.278 90 E C -0.834 175.739 176.600 -0.046 0.000 0.902 90 E CA -0.411 55.966 56.400 -0.038 0.000 0.758 90 E CB 2.910 32.598 29.700 -0.019 0.000 1.213 90 E HN -0.106 nan 8.360 nan 0.000 0.426 91 I N 2.203 122.745 120.570 -0.045 0.000 2.439 91 I HA 0.556 4.673 4.170 -0.089 0.000 0.283 91 I C -0.322 175.772 176.117 -0.038 0.000 1.023 91 I CA -0.570 60.700 61.300 -0.050 0.000 1.100 91 I CB 1.601 39.562 38.000 -0.064 0.000 1.238 91 I HN 0.486 nan 8.210 nan 0.000 0.445 92 A N 7.344 130.146 122.820 -0.030 0.000 2.313 92 A HA 0.899 5.166 4.320 -0.089 0.000 0.323 92 A C -2.685 174.883 177.584 -0.026 0.000 1.133 92 A CA -1.937 50.086 52.037 -0.023 0.000 0.847 92 A CB 0.621 19.613 19.000 -0.013 0.000 1.308 92 A HN 0.386 nan 8.150 nan 0.000 0.475 93 P HA 0.252 nan 4.420 nan 0.000 0.264 93 P C 0.896 178.183 177.300 -0.020 0.000 1.183 93 P CA 2.260 65.346 63.100 -0.023 0.000 0.763 93 P CB 0.519 32.207 31.700 -0.019 0.000 0.807 94 G N 2.511 111.297 108.800 -0.023 0.000 2.176 94 G HA2 -0.300 3.607 3.960 -0.089 0.000 0.253 94 G HA3 -0.300 3.607 3.960 -0.089 0.000 0.253 94 G C 0.458 175.344 174.900 -0.023 0.000 0.979 94 G CA -0.033 45.055 45.100 -0.019 0.000 0.641 94 G HN 0.613 nan 8.290 nan 0.000 0.530 95 L N -2.187 119.016 121.223 -0.035 0.000 3.717 95 L HA -0.171 4.116 4.340 -0.089 0.000 0.411 95 L C 1.211 178.067 176.870 -0.024 0.000 1.233 95 L CA 0.348 55.158 54.840 -0.050 0.000 0.917 95 L CB -2.175 39.834 42.059 -0.083 0.000 1.902 95 L HN 1.507 nan 8.230 nan 0.000 0.894 96 A N 0.710 123.526 122.820 -0.006 0.000 2.388 96 A HA 0.750 5.017 4.320 -0.089 0.000 0.257 96 A C 0.109 177.705 177.584 0.020 0.000 1.095 96 A CA -0.028 52.022 52.037 0.021 0.000 0.791 96 A CB 0.569 19.577 19.000 0.014 0.000 1.029 96 A HN 0.377 nan 8.150 nan 0.000 0.489 97 L N 1.259 122.519 121.223 0.061 0.000 2.327 97 L HA 0.653 4.940 4.340 -0.089 0.000 0.258 97 L C -0.687 176.210 176.870 0.044 0.000 1.024 97 L CA -0.582 54.270 54.840 0.020 0.000 0.825 97 L CB 1.927 43.965 42.059 -0.036 0.000 1.386 97 L HN 0.546 nan 8.230 nan 0.000 0.417 98 I N 1.160 121.721 120.570 -0.016 0.000 2.466 98 I HA 0.443 4.560 4.170 -0.089 0.000 0.289 98 I C -0.658 175.407 176.117 -0.088 0.000 1.026 98 I CA -0.419 60.886 61.300 0.007 0.000 1.078 98 I CB 1.994 40.007 38.000 0.022 0.000 1.249 98 I HN 0.593 nan 8.210 nan 0.000 0.429 99 K N 3.401 123.729 120.400 -0.119 0.000 2.466 99 K HA 0.901 5.168 4.320 -0.089 0.000 0.260 99 K C -0.416 176.165 176.600 -0.031 0.000 1.011 99 K CA -0.823 55.343 56.287 -0.202 0.000 0.871 99 K CB 2.619 34.745 32.500 -0.623 0.000 1.404 99 K HN 0.804 nan 8.250 nan 0.000 0.450 103 G N -0.330 108.492 108.800 0.037 0.000 2.157 103 G HA2 0.173 4.080 3.960 -0.089 0.000 0.248 103 G HA3 0.173 4.080 3.960 -0.089 0.000 0.248 103 G C 0.808 175.835 174.900 0.211 0.000 0.979 103 G CA 1.088 46.288 45.100 0.168 0.000 0.650 103 G HN 1.736 nan 8.290 nan 0.000 0.529 104 A N 0.062 122.966 122.820 0.140 0.000 2.637 104 A HA 0.655 4.922 4.320 -0.089 0.000 0.293 104 A C 1.916 179.586 177.584 0.142 0.000 1.216 104 A CA 0.826 52.942 52.037 0.132 0.000 0.956 104 A CB -0.213 18.846 19.000 0.098 0.000 1.174 104 A HN 1.359 nan 8.150 nan 0.000 0.525 105 L N -2.456 118.870 121.223 0.172 0.000 2.079 105 L HA -0.090 4.197 4.340 -0.089 0.000 0.210 105 L C 1.893 178.915 176.870 0.254 0.000 1.081 105 L CA 1.727 56.724 54.840 0.262 0.000 0.752 105 L CB -1.025 41.205 42.059 0.284 0.000 0.896 105 L HN 0.264 nan 8.230 nan 0.000 0.433 106 L N 0.123 121.448 121.223 0.170 0.000 1.976 106 L HA -0.116 4.171 4.340 -0.089 0.000 0.209 106 L C 2.846 179.769 176.870 0.089 0.000 1.071 106 L CA 1.727 56.638 54.840 0.119 0.000 0.746 106 L CB -0.686 41.453 42.059 0.134 0.000 0.890 106 L HN 0.257 nan 8.230 nan 0.000 0.432 107 R N -0.513 120.041 120.500 0.090 0.000 2.115 107 R HA -0.139 4.147 4.340 -0.089 0.000 0.230 107 R C 2.102 178.435 176.300 0.055 0.000 1.111 107 R CA 1.462 57.597 56.100 0.059 0.000 0.976 107 R CB -0.349 29.983 30.300 0.052 0.000 0.870 107 R HN 0.553 nan 8.270 nan 0.000 0.445 108 E N 0.752 121.013 120.200 0.101 0.000 2.058 108 E HA -0.224 4.073 4.350 -0.089 0.000 0.194 108 E C 1.966 178.641 176.600 0.125 0.000 0.997 108 E CA 1.233 57.703 56.400 0.116 0.000 0.801 108 E CB -0.004 29.803 29.700 0.178 0.000 0.746 108 E HN 0.206 nan 8.360 nan 0.000 0.450 109 K N 0.821 121.311 120.400 0.149 0.000 2.097 109 K HA -0.117 4.150 4.320 -0.089 0.000 0.205 109 K C 2.098 178.620 176.600 -0.131 0.000 1.050 109 K CA 0.864 57.078 56.287 -0.122 0.000 0.938 109 K CB -0.021 32.216 32.500 -0.439 0.000 0.718 109 K HN 0.057 nan 8.250 nan 0.000 0.442 110 I N 0.590 121.121 120.570 -0.065 0.000 2.163 110 I HA -0.290 3.826 4.170 -0.089 0.000 0.243 110 I C 2.141 178.220 176.117 -0.064 0.000 1.085 110 I CA 1.067 62.334 61.300 -0.056 0.000 1.347 110 I CB -0.153 37.836 38.000 -0.019 0.000 1.044 110 I HN 0.008 nan 8.210 nan 0.000 0.408 111 V N 0.457 120.335 119.914 -0.060 0.000 2.323 111 V HA -0.225 3.842 4.120 -0.089 0.000 0.244 111 V C 2.217 178.231 176.094 -0.133 0.000 1.041 111 V CA 1.783 64.040 62.300 -0.072 0.000 1.025 111 V CB -0.590 31.201 31.823 -0.054 0.000 0.656 111 V HN 0.388 nan 8.190 nan 0.000 0.451 112 E N -0.075 119.990 120.200 -0.225 0.000 2.274 112 E HA -0.203 4.093 4.350 -0.089 0.000 0.194 112 E C 2.271 178.699 176.600 -0.286 0.000 0.996 112 E CA 0.632 56.765 56.400 -0.446 0.000 0.840 112 E CB -0.137 29.004 29.700 -0.931 0.000 0.772 112 E HN 0.319 nan 8.360 nan 0.000 0.491 113 R N 0.915 121.305 120.500 -0.184 0.000 2.148 113 R HA -0.086 4.201 4.340 -0.089 0.000 0.227 113 R C 1.403 177.663 176.300 -0.067 0.000 1.103 113 R CA 1.215 57.245 56.100 -0.117 0.000 0.983 113 R CB -0.100 30.128 30.300 -0.121 0.000 0.874 113 R HN 0.188 nan 8.270 nan 0.000 0.451 114 V N -2.258 117.616 119.914 -0.066 0.000 2.982 114 V HA 0.642 4.709 4.120 -0.089 0.000 0.368 114 V C 0.096 176.177 176.094 -0.021 0.000 1.350 114 V CA -0.397 61.883 62.300 -0.034 0.000 1.251 114 V CB -0.069 31.736 31.823 -0.028 0.000 1.284 114 V HN 0.214 nan 8.190 nan 0.000 0.533 115 A N 0.416 123.223 122.820 -0.021 0.000 2.276 115 A HA 0.616 4.883 4.320 -0.089 0.000 0.316 115 A C 1.042 178.655 177.584 0.048 0.000 1.229 115 A CA -0.558 51.485 52.037 0.010 0.000 0.851 115 A CB 0.971 19.972 19.000 0.002 0.000 1.165 115 A HN 0.445 nan 8.150 nan 0.000 0.513 116 K N 0.558 120.987 120.400 0.048 0.000 2.103 116 K HA -0.122 4.145 4.320 -0.089 0.000 0.207 116 K C 0.173 176.818 176.600 0.075 0.000 1.048 116 K CA 1.518 57.837 56.287 0.054 0.000 0.930 116 K CB 0.127 32.655 32.500 0.047 0.000 0.716 116 K HN 0.697 nan 8.250 nan 0.000 0.444 117 E N -0.145 120.111 120.200 0.093 0.000 2.246 117 E HA 0.206 4.503 4.350 -0.089 0.000 0.266 117 E C -1.963 174.746 176.600 0.182 0.000 0.880 117 E CA -0.633 55.832 56.400 0.108 0.000 0.762 117 E CB 0.966 30.718 29.700 0.086 0.000 1.180 117 E HN -0.061 nan 8.360 nan 0.000 0.416 118 F N 6.394 126.338 119.950 -0.011 0.000 2.434 118 F HA 0.539 5.014 4.527 -0.087 0.000 0.355 118 F C -1.414 174.359 175.800 -0.044 0.000 1.115 118 F CA -1.535 56.459 58.000 -0.010 0.000 1.010 118 F CB 0.323 39.335 39.000 0.020 0.000 1.234 118 F HN 0.425 nan 8.300 nan 0.000 0.439 119 I N 6.895 127.470 120.570 0.008 0.000 2.321 119 I HA 0.325 4.442 4.170 -0.089 0.000 0.291 119 I C -0.507 175.436 176.117 -0.291 0.000 0.998 119 I CA -1.014 60.135 61.300 -0.251 0.000 1.227 119 I CB 1.606 39.466 38.000 -0.233 0.000 1.368 119 I HN 0.187 nan 8.210 nan 0.000 0.466 120 V N 7.382 127.035 119.914 -0.434 0.000 2.509 120 V HA 0.425 4.492 4.120 -0.089 0.000 0.284 120 V C 0.147 176.149 176.094 -0.152 0.000 1.047 120 V CA -0.478 61.638 62.300 -0.306 0.000 0.952 120 V CB 1.534 33.142 31.823 -0.360 0.000 0.988 120 V HN 0.542 nan 8.190 nan 0.000 0.469 121 I N 2.083 122.615 120.570 -0.064 0.000 2.545 121 I HA 1.033 5.149 4.170 -0.089 0.000 0.292 121 I C -0.380 175.740 176.117 0.006 0.000 1.040 121 I CA -0.667 60.623 61.300 -0.017 0.000 1.068 121 I CB 2.041 40.059 38.000 0.031 0.000 1.251 121 I HN 0.706 nan 8.210 nan 0.000 0.424 122 A N 3.657 126.487 122.820 0.017 0.000 2.544 122 A HA 0.527 4.794 4.320 -0.089 0.000 0.291 122 A C -1.804 175.812 177.584 0.053 0.000 1.055 122 A CA -0.683 51.374 52.037 0.033 0.000 0.651 122 A CB 1.160 20.159 19.000 -0.002 0.000 1.296 122 A HN 0.970 nan 8.150 nan 0.000 0.431 123 D N -1.137 119.312 120.400 0.083 0.000 2.312 123 D HA 0.391 4.978 4.640 -0.089 0.000 0.248 123 D C 0.971 177.313 176.300 0.069 0.000 1.086 123 D CA 0.245 54.328 54.000 0.138 0.000 0.948 123 D CB 0.300 41.252 40.800 0.252 0.000 1.162 123 D HN 0.866 nan 8.370 nan 0.000 0.446 124 H N -1.585 117.423 119.070 -0.104 0.000 2.460 124 H HA -0.189 4.314 4.556 -0.088 0.000 0.297 124 H C 1.569 176.872 175.328 -0.043 0.000 1.103 124 H CA 1.538 57.528 56.048 -0.097 0.000 1.292 124 H CB -0.618 29.048 29.762 -0.160 0.000 1.376 124 H HN 0.486 nan 8.280 nan 0.000 0.531 125 T N -2.254 111.938 114.554 -0.604 0.000 3.098 125 T HA -0.037 4.260 4.350 -0.089 0.000 0.266 125 T C 1.612 176.205 174.700 -0.179 0.000 1.145 125 T CA 0.887 62.732 62.100 -0.425 0.000 1.092 125 T CB -0.129 68.548 68.868 -0.319 0.000 0.908 125 T HN 0.207 nan 8.240 nan 0.000 0.526 126 K N 1.045 121.374 120.400 -0.119 0.000 2.366 126 K HA 0.221 4.488 4.320 -0.089 0.000 0.198 126 K C 0.755 177.318 176.600 -0.062 0.000 1.044 126 K CA 0.375 56.619 56.287 -0.071 0.000 0.973 126 K CB 0.033 32.502 32.500 -0.051 0.000 0.767 126 K HN 0.470 nan 8.250 nan 0.000 0.475 127 K N 0.942 121.304 120.400 -0.063 0.000 2.368 127 K HA 0.161 4.428 4.320 -0.089 0.000 0.282 127 K C -0.297 176.278 176.600 -0.040 0.000 1.035 127 K CA -0.231 56.029 56.287 -0.045 0.000 0.973 127 K CB 1.012 33.492 32.500 -0.032 0.000 0.957 127 K HN -0.099 nan 8.250 nan 0.000 0.474 128 V N 0.525 120.420 119.914 -0.031 0.000 3.007 128 V HA 0.318 4.385 4.120 -0.089 0.000 0.311 128 V C -2.526 173.557 176.094 -0.017 0.000 1.120 128 V CA -1.958 60.328 62.300 -0.022 0.000 0.980 128 V CB 1.903 33.716 31.823 -0.018 0.000 1.033 128 V HN 0.487 nan 8.190 nan 0.000 0.429 129 P HA 0.127 nan 4.420 nan 0.000 0.222 129 P C 0.064 177.359 177.300 -0.008 0.000 1.153 129 P CA 0.879 63.972 63.100 -0.010 0.000 0.798 129 P CB 0.353 32.048 31.700 -0.007 0.000 0.796 130 V N -0.849 119.062 119.914 -0.004 0.000 2.924 130 V HA 0.241 4.308 4.120 -0.089 0.000 0.300 130 V C -1.154 174.943 176.094 0.004 0.000 1.227 130 V CA -1.250 61.050 62.300 -0.000 0.000 0.954 130 V CB 1.614 33.440 31.823 0.004 0.000 1.055 130 V HN -0.242 nan 8.190 nan 0.000 0.429 131 L N 5.777 127.004 121.223 0.006 0.000 2.483 131 L HA 0.503 4.789 4.340 -0.089 0.000 0.276 131 L C 1.442 178.327 176.870 0.024 0.000 1.213 131 L CA 1.290 56.137 54.840 0.012 0.000 0.843 131 L CB 0.603 42.670 42.059 0.014 0.000 1.107 131 L HN 1.169 nan 8.230 nan 0.000 0.487 132 G N 1.652 110.473 108.800 0.035 0.000 2.164 132 G HA2 -0.198 3.708 3.960 -0.089 0.000 0.154 132 G HA3 -0.198 3.708 3.960 -0.089 0.000 0.154 132 G C 0.973 175.899 174.900 0.045 0.000 1.014 132 G CA 0.191 45.324 45.100 0.056 0.000 0.683 132 G HN 0.703 nan 8.290 nan 0.000 0.500 133 R N 0.447 120.963 120.500 0.026 0.000 2.096 133 R HA 0.186 4.473 4.340 -0.089 0.000 0.235 133 R C 1.562 177.874 176.300 0.020 0.000 1.127 133 R CA 2.111 58.221 56.100 0.017 0.000 0.968 133 R CB -0.229 30.073 30.300 0.003 0.000 0.861 133 R HN 0.568 nan 8.270 nan 0.000 0.440 134 G N -0.286 108.529 108.800 0.025 0.000 3.209 134 G HA2 0.478 4.385 3.960 -0.089 0.000 0.236 134 G HA3 0.478 4.385 3.960 -0.089 0.000 0.236 134 G C -2.717 172.212 174.900 0.049 0.000 1.329 134 G CA -1.164 43.952 45.100 0.026 0.000 1.015 134 G HN 0.067 nan 8.290 nan 0.000 0.571 135 P HA 0.412 nan 4.420 nan 0.000 0.278 135 P C -0.889 176.473 177.300 0.103 0.000 1.266 135 P CA -0.378 62.766 63.100 0.074 0.000 0.807 135 P CB 1.920 33.645 31.700 0.040 0.000 1.094 136 V N 2.580 122.593 119.914 0.165 0.000 2.347 136 V HA 0.271 4.338 4.120 -0.089 0.000 0.280 136 V C -2.202 173.983 176.094 0.152 0.000 1.021 136 V CA -1.965 60.436 62.300 0.169 0.000 0.847 136 V CB 1.096 33.052 31.823 0.222 0.000 0.990 136 V HN 0.519 nan 8.190 nan 0.000 0.444 137 P HA 0.282 nan 4.420 nan 0.000 0.276 137 P C -0.954 176.420 177.300 0.123 0.000 1.230 137 P CA 0.006 63.166 63.100 0.101 0.000 0.776 137 P CB 0.921 32.673 31.700 0.087 0.000 0.888 138 V N 2.820 122.796 119.914 0.103 0.000 2.577 138 V HA 0.283 4.350 4.120 -0.089 0.000 0.303 138 V C 0.001 176.135 176.094 0.066 0.000 1.042 138 V CA -0.688 61.668 62.300 0.094 0.000 0.872 138 V CB 1.828 33.709 31.823 0.097 0.000 0.998 138 V HN 0.455 nan 8.190 nan 0.000 0.423 139 E N 3.850 124.087 120.200 0.062 0.000 2.259 139 E HA 0.616 4.912 4.350 -0.089 0.000 0.281 139 E C -1.161 175.427 176.600 -0.019 0.000 1.027 139 E CA -0.269 56.158 56.400 0.045 0.000 0.838 139 E CB 1.036 30.779 29.700 0.072 0.000 1.066 139 E HN 0.589 nan 8.360 nan 0.000 0.401 140 I N 3.636 124.191 120.570 -0.024 0.000 2.569 140 I HA 0.233 4.350 4.170 -0.089 0.000 0.296 140 I C -0.485 175.618 176.117 -0.024 0.000 1.028 140 I CA -1.294 59.982 61.300 -0.041 0.000 1.082 140 I CB 2.057 40.038 38.000 -0.032 0.000 1.264 140 I HN 0.276 nan 8.210 nan 0.000 0.429 141 V N 7.497 127.402 119.914 -0.015 0.000 2.529 141 V HA 0.028 4.095 4.120 -0.089 0.000 0.292 141 V C -1.428 174.761 176.094 0.158 0.000 1.028 141 V CA -0.599 61.751 62.300 0.082 0.000 1.074 141 V CB 0.834 32.715 31.823 0.095 0.000 0.958 141 V HN 0.673 nan 8.190 nan 0.000 0.481 142 P HA -0.154 nan 4.420 nan 0.000 0.214 142 P C 0.523 178.005 177.300 0.303 0.000 1.163 142 P CA 0.766 63.997 63.100 0.219 0.000 0.883 142 P CB 0.080 31.975 31.700 0.325 0.000 0.788 143 F N 0.409 120.470 119.950 0.185 0.000 2.608 143 F HA 0.288 4.759 4.527 -0.094 0.000 0.380 143 F C 1.478 177.353 175.800 0.126 0.000 1.083 143 F CA 1.062 59.155 58.000 0.156 0.000 1.266 143 F CB -0.368 38.694 39.000 0.103 0.000 1.076 143 F HN 0.279 nan 8.300 nan 0.000 0.574 144 G N 5.299 113.617 108.800 -0.803 0.000 2.203 144 G HA2 -0.430 3.477 3.960 -0.089 0.000 0.263 144 G HA3 -0.430 3.477 3.960 -0.089 0.000 0.263 144 G C 0.659 175.396 174.900 -0.271 0.000 1.012 144 G CA 0.771 45.508 45.100 -0.605 0.000 0.749 144 G HN 1.196 nan 8.290 nan 0.000 0.512 145 Y N -0.177 120.019 120.300 -0.174 0.000 2.241 145 Y HA -0.111 4.387 4.550 -0.087 0.000 0.286 145 Y C 2.579 178.409 175.900 -0.118 0.000 1.166 145 Y CA 1.697 59.719 58.100 -0.131 0.000 1.203 145 Y CB -0.481 37.880 38.460 -0.165 0.000 0.977 145 Y HN 0.331 nan 8.280 nan 0.000 0.529 146 R N 0.915 120.893 120.500 -0.871 0.000 2.091 146 R HA -0.108 4.178 4.340 -0.089 0.000 0.238 146 R C 2.639 178.784 176.300 -0.258 0.000 1.136 146 R CA 1.325 57.082 56.100 -0.573 0.000 0.959 146 R CB -0.603 29.349 30.300 -0.581 0.000 0.856 146 R HN 0.554 nan 8.270 nan 0.000 0.437 147 A N 0.333 123.016 122.820 -0.228 0.000 1.929 147 A HA -0.093 4.174 4.320 -0.089 0.000 0.216 147 A C 2.122 179.658 177.584 -0.080 0.000 1.176 147 A CA 1.567 53.525 52.037 -0.131 0.000 0.628 147 A CB -0.554 18.375 19.000 -0.119 0.000 0.816 147 A HN 0.239 nan 8.150 nan 0.000 0.444 148 T N 0.634 115.147 114.554 -0.069 0.000 2.777 148 T HA -0.073 4.224 4.350 -0.089 0.000 0.266 148 T C 1.788 176.480 174.700 -0.013 0.000 1.040 148 T CA 1.398 63.485 62.100 -0.023 0.000 1.141 148 T CB -0.379 68.491 68.868 0.004 0.000 0.868 148 T HN 0.361 nan 8.240 nan 0.000 0.444 149 L N 0.611 121.824 121.223 -0.017 0.000 2.131 149 L HA -0.104 4.183 4.340 -0.089 0.000 0.210 149 L C 2.630 179.486 176.870 -0.025 0.000 1.092 149 L CA 1.067 55.901 54.840 -0.009 0.000 0.759 149 L CB -0.401 41.663 42.059 0.009 0.000 0.903 149 L HN 0.153 nan 8.230 nan 0.000 0.435 150 K N 0.714 121.091 120.400 -0.039 0.000 2.057 150 K HA -0.077 4.190 4.320 -0.089 0.000 0.206 150 K C 2.018 178.605 176.600 -0.021 0.000 1.050 150 K CA 1.515 57.780 56.287 -0.036 0.000 0.935 150 K CB -0.334 32.138 32.500 -0.047 0.000 0.715 150 K HN 0.185 nan 8.250 nan 0.000 0.439 151 A N 0.595 123.407 122.820 -0.015 0.000 1.933 151 A HA -0.072 4.194 4.320 -0.089 0.000 0.218 151 A C 2.235 179.833 177.584 0.023 0.000 1.175 151 A CA 1.601 53.639 52.037 0.002 0.000 0.628 151 A CB -0.614 18.386 19.000 0.001 0.000 0.814 151 A HN 0.347 nan 8.150 nan 0.000 0.444 152 I N -0.455 120.129 120.570 0.024 0.000 2.353 152 I HA -0.216 3.900 4.170 -0.089 0.000 0.248 152 I C 2.918 179.037 176.117 0.004 0.000 1.119 152 I CA 0.903 62.236 61.300 0.055 0.000 1.417 152 I CB -0.293 37.733 38.000 0.044 0.000 1.078 152 I HN 0.344 nan 8.210 nan 0.000 0.421 153 A N 0.471 123.271 122.820 -0.034 0.000 1.933 153 A HA -0.222 4.045 4.320 -0.089 0.000 0.218 153 A C 1.850 179.414 177.584 -0.034 0.000 1.175 153 A CA 1.871 53.869 52.037 -0.065 0.000 0.628 153 A CB -0.519 18.449 19.000 -0.054 0.000 0.814 153 A HN 0.323 nan 8.150 nan 0.000 0.444 154 D N -0.141 120.257 120.400 -0.004 0.000 2.310 154 D HA -0.053 4.534 4.640 -0.089 0.000 0.212 154 D C 1.520 177.845 176.300 0.042 0.000 0.965 154 D CA 0.715 54.722 54.000 0.011 0.000 0.879 154 D CB -0.158 40.648 40.800 0.010 0.000 0.921 154 D HN 0.477 nan 8.370 nan 0.000 0.510 155 L N -0.895 120.378 121.223 0.084 0.000 2.558 155 L HA 0.193 4.480 4.340 -0.089 0.000 0.225 155 L C 1.312 178.323 176.870 0.234 0.000 1.128 155 L CA 0.332 55.279 54.840 0.178 0.000 0.868 155 L CB 0.084 42.310 42.059 0.279 0.000 1.006 155 L HN 0.091 nan 8.230 nan 0.000 0.454 156 G N -0.147 108.686 108.800 0.056 0.000 2.130 156 G HA2 -0.221 3.686 3.960 -0.089 0.000 0.216 156 G HA3 -0.221 3.686 3.960 -0.089 0.000 0.216 156 G C 0.768 175.409 174.900 -0.432 0.000 0.999 156 G CA 0.026 45.096 45.100 -0.050 0.000 0.686 156 G HN 0.437 nan 8.290 nan 0.000 0.515 157 G N -0.248 108.122 108.800 -0.717 0.000 2.813 157 G HA2 0.363 4.270 3.960 -0.089 0.000 0.209 157 G HA3 0.363 4.270 3.960 -0.089 0.000 0.209 157 G C 0.593 175.079 174.900 -0.690 0.000 1.150 157 G CA 0.665 44.880 45.100 -1.475 0.000 0.785 157 G HN 0.910 nan 8.290 nan 0.000 0.535 158 E N 0.576 120.556 120.200 -0.366 0.000 2.149 158 E HA -0.150 4.146 4.350 -0.089 0.000 0.191 158 E C -2.116 174.380 176.600 -0.173 0.000 1.384 158 E CA 0.057 56.330 56.400 -0.211 0.000 0.698 158 E CB -1.040 28.555 29.700 -0.176 0.000 1.086 158 E HN 0.441 nan 8.360 nan 0.000 0.338 159 P HA 0.009 nan 4.420 nan 0.000 0.269 159 P C -0.444 176.825 177.300 -0.051 0.000 1.209 159 P CA 0.644 63.692 63.100 -0.087 0.000 0.776 159 P CB 0.764 32.429 31.700 -0.058 0.000 0.876 160 E N 1.606 121.784 120.200 -0.037 0.000 2.283 160 E HA 0.253 4.550 4.350 -0.089 0.000 0.258 160 E C -0.774 175.811 176.600 -0.025 0.000 0.893 160 E CA -1.100 55.287 56.400 -0.021 0.000 0.798 160 E CB 1.452 31.141 29.700 -0.019 0.000 1.242 160 E HN 0.278 nan 8.360 nan 0.000 0.414 161 L N 3.359 124.564 121.223 -0.030 0.000 2.513 161 L HA 0.095 4.382 4.340 -0.089 0.000 0.272 161 L C 0.814 177.666 176.870 -0.030 0.000 1.187 161 L CA 0.859 55.648 54.840 -0.085 0.000 0.895 161 L CB 0.047 42.001 42.059 -0.176 0.000 1.147 161 L HN 0.486 nan 8.230 nan 0.000 0.483 165 G N 2.879 111.713 108.800 0.056 0.000 2.509 165 G HA2 -0.259 3.648 3.960 -0.089 0.000 0.256 165 G HA3 -0.259 3.648 3.960 -0.089 0.000 0.256 165 G C 0.251 175.163 174.900 0.020 0.000 1.152 165 G CA 0.167 45.287 45.100 0.034 0.000 0.951 165 G HN 0.446 nan 8.290 nan 0.000 0.559 166 D N 2.454 122.856 120.400 0.002 0.000 2.358 166 D HA 0.255 4.842 4.640 -0.089 0.000 0.224 166 D C 0.837 177.094 176.300 -0.073 0.000 1.123 166 D CA 0.722 54.705 54.000 -0.028 0.000 0.833 166 D CB 0.520 41.301 40.800 -0.031 0.000 0.946 166 D HN 0.567 nan 8.370 nan 0.000 0.505 167 E N -0.551 119.626 120.200 -0.037 0.000 2.393 167 E HA 0.380 4.677 4.350 -0.089 0.000 0.265 167 E C -0.464 176.149 176.600 0.021 0.000 0.941 167 E CA -0.831 55.521 56.400 -0.079 0.000 0.801 167 E CB 1.832 31.546 29.700 0.024 0.000 1.313 167 E HN -0.090 nan 8.360 nan 0.000 0.435 168 F N 1.330 121.280 119.950 -0.002 0.000 2.471 168 F HA 0.095 4.563 4.527 -0.098 0.000 0.353 168 F C 0.254 175.958 175.800 -0.159 0.000 1.113 168 F CA -0.659 57.233 58.000 -0.181 0.000 1.262 168 F CB 0.438 39.158 39.000 -0.466 0.000 1.146 168 F HN 0.440 nan 8.300 nan 0.000 0.578 169 Y N 3.557 123.825 120.300 -0.054 0.000 2.319 169 Y HA 0.369 4.877 4.550 -0.071 0.000 0.328 169 Y C -1.445 174.310 175.900 -0.242 0.000 1.133 169 Y CA -1.094 56.983 58.100 -0.038 0.000 1.265 169 Y CB 0.396 38.842 38.460 -0.024 0.000 1.218 169 Y HN 0.344 nan 8.280 nan 0.000 0.508 170 F N 3.719 123.207 119.950 -0.771 0.000 2.507 170 F HA 0.367 4.881 4.527 -0.022 0.000 0.325 170 F C 0.459 175.719 175.800 -0.899 0.000 1.116 170 F CA -0.758 56.871 58.000 -0.617 0.000 0.930 170 F CB 1.786 40.615 39.000 -0.286 0.000 1.146 170 F HN 0.616 nan 8.300 nan 0.000 0.447 171 T N -1.949 112.376 114.554 -0.381 0.000 2.754 171 T HA 0.092 4.389 4.350 -0.089 0.000 0.286 171 T C 0.878 175.521 174.700 -0.096 0.000 0.997 171 T CA -0.618 61.372 62.100 -0.183 0.000 0.982 171 T CB 0.703 69.590 68.868 0.032 0.000 1.027 171 T HN 0.503 nan 8.240 nan 0.000 0.529 172 D N 0.932 121.318 120.400 -0.025 0.000 2.182 172 D HA -0.030 4.557 4.640 -0.089 0.000 0.201 172 D C 2.146 178.400 176.300 -0.076 0.000 0.986 172 D CA 1.537 55.519 54.000 -0.029 0.000 0.847 172 D CB -0.761 40.044 40.800 0.009 0.000 0.942 172 D HN 0.837 nan 8.370 nan 0.000 0.467 173 G N -0.748 107.989 108.800 -0.104 0.000 2.920 173 G HA2 0.215 4.122 3.960 -0.089 0.000 0.208 173 G HA3 0.215 4.122 3.960 -0.089 0.000 0.208 173 G C 1.151 175.741 174.900 -0.517 0.000 1.159 173 G CA 0.504 45.458 45.100 -0.242 0.000 0.784 173 G HN 0.440 nan 8.290 nan 0.000 0.535 174 G N -0.628 107.983 108.800 -0.315 0.000 2.137 174 G HA2 -0.216 3.690 3.960 -0.089 0.000 0.237 174 G HA3 -0.216 3.690 3.960 -0.089 0.000 0.237 174 G C 0.016 174.880 174.900 -0.060 0.000 1.002 174 G CA 0.355 45.337 45.100 -0.197 0.000 0.702 174 G HN 0.790 nan 8.290 nan 0.000 0.515 175 H N -1.445 117.718 119.070 0.156 0.000 2.693 175 H HA 0.775 5.289 4.556 -0.070 0.000 0.348 175 H C 0.746 176.025 175.328 -0.082 0.000 1.222 175 H CA -1.154 54.946 56.048 0.086 0.000 1.270 175 H CB 1.290 31.078 29.762 0.043 0.000 1.798 175 H HN 0.167 nan 8.280 nan 0.000 0.592 176 L N 1.161 122.355 121.223 -0.047 0.000 2.431 176 L HA 0.367 4.654 4.340 -0.089 0.000 0.260 176 L C -0.482 176.338 176.870 -0.083 0.000 1.098 176 L CA -0.739 53.931 54.840 -0.283 0.000 0.800 176 L CB 0.781 42.559 42.059 -0.467 0.000 1.210 176 L HN 0.339 nan 8.230 nan 0.000 0.465 177 I N 0.911 121.451 120.570 -0.050 0.000 2.582 177 I HA 0.535 4.652 4.170 -0.089 0.000 0.292 177 I C -0.373 175.734 176.117 -0.016 0.000 1.066 177 I CA -0.417 60.908 61.300 0.041 0.000 1.053 177 I CB 1.873 39.974 38.000 0.168 0.000 1.241 177 I HN 0.620 nan 8.210 nan 0.000 0.421 178 A N 5.332 128.149 122.820 -0.004 0.000 2.343 178 A HA 0.597 4.864 4.320 -0.089 0.000 0.308 178 A C -0.862 176.732 177.584 0.017 0.000 1.092 178 A CA -0.687 51.342 52.037 -0.014 0.000 0.751 178 A CB 0.899 19.887 19.000 -0.020 0.000 1.203 178 A HN 0.616 nan 8.150 nan 0.000 0.452 179 D N 1.755 122.158 120.400 0.005 0.000 2.313 179 D HA 0.331 4.917 4.640 -0.089 0.000 0.239 179 D C -0.633 175.671 176.300 0.006 0.000 1.142 179 D CA 0.356 54.367 54.000 0.018 0.000 0.847 179 D CB 1.204 42.005 40.800 0.001 0.000 1.082 179 D HN 0.479 nan 8.370 nan 0.000 0.480 180 C N 3.865 123.190 119.300 0.041 0.000 2.264 180 C HA 0.314 4.720 4.460 -0.089 0.000 0.324 180 C C 0.540 175.512 174.990 -0.031 0.000 1.267 180 C CA -1.140 57.856 59.018 -0.036 0.000 1.618 180 C CB 0.042 27.803 27.740 0.034 0.000 2.278 180 C HN 0.280 nan 8.230 nan 0.000 0.499 181 R N 2.846 123.269 120.500 -0.129 0.000 2.608 181 R HA 0.160 4.447 4.340 -0.089 0.000 0.277 181 R C -0.100 176.121 176.300 -0.130 0.000 1.341 181 R CA -0.203 55.858 56.100 -0.065 0.000 1.199 181 R CB -0.459 29.806 30.300 -0.058 0.000 1.156 181 R HN 0.727 nan 8.270 nan 0.000 0.558 182 F N 0.611 120.567 119.950 0.010 0.000 2.664 182 F HA 0.108 4.581 4.527 -0.090 0.000 0.296 182 F C 1.828 177.633 175.800 0.009 0.000 1.125 182 F CA 1.087 59.093 58.000 0.010 0.000 1.444 182 F CB 0.281 39.290 39.000 0.015 0.000 1.114 182 F HN 0.761 nan 8.300 nan 0.000 0.576 183 G N 0.530 109.428 108.800 0.163 0.000 2.632 183 G HA2 -0.205 3.702 3.960 -0.089 0.000 0.224 183 G HA3 -0.205 3.702 3.960 -0.089 0.000 0.224 183 G C -2.682 172.280 174.900 0.103 0.000 1.341 183 G CA -0.906 44.254 45.100 0.099 0.000 0.880 183 G HN 0.008 nan 8.290 nan 0.000 0.566 184 P HA 0.350 nan 4.420 nan 0.000 0.267 184 P C -0.155 177.176 177.300 0.052 0.000 1.205 184 P CA 0.302 63.432 63.100 0.050 0.000 0.765 184 P CB 0.393 32.113 31.700 0.033 0.000 0.828 185 I N 2.762 123.352 120.570 0.033 0.000 2.306 185 I HA 0.180 4.297 4.170 -0.089 0.000 0.288 185 I C 1.812 177.928 176.117 -0.001 0.000 1.036 185 I CA -0.171 61.133 61.300 0.007 0.000 1.221 185 I CB 1.162 39.150 38.000 -0.020 0.000 1.385 185 I HN 0.428 nan 8.210 nan 0.000 0.472 186 G N 3.993 112.793 108.800 -0.001 0.000 2.408 186 G HA2 -0.170 3.737 3.960 -0.089 0.000 0.217 186 G HA3 -0.170 3.737 3.960 -0.089 0.000 0.217 186 G C 0.476 175.371 174.900 -0.009 0.000 1.150 186 G CA 0.558 45.657 45.100 -0.002 0.000 0.776 186 G HN 0.609 nan 8.290 nan 0.000 0.542 187 D N -0.881 119.507 120.400 -0.020 0.000 2.400 187 D HA 0.359 4.945 4.640 -0.089 0.000 0.272 187 D C -1.675 174.606 176.300 -0.030 0.000 1.220 187 D CA -2.060 51.927 54.000 -0.020 0.000 0.897 187 D CB 1.475 42.264 40.800 -0.019 0.000 1.134 187 D HN -0.069 nan 8.370 nan 0.000 0.507 188 P HA -0.187 nan 4.420 nan 0.000 0.215 188 P C 1.573 178.875 177.300 0.005 0.000 1.163 188 P CA 0.582 63.671 63.100 -0.017 0.000 0.894 188 P CB 0.321 32.018 31.700 -0.004 0.000 0.791 189 L N -0.647 120.583 121.223 0.011 0.000 2.083 189 L HA -0.011 4.276 4.340 -0.089 0.000 0.209 189 L C 2.267 179.167 176.870 0.049 0.000 1.083 189 L CA 2.313 57.177 54.840 0.040 0.000 0.752 189 L CB -1.556 40.515 42.059 0.020 0.000 0.899 189 L HN -0.046 nan 8.230 nan 0.000 0.433 190 G N -0.614 108.190 108.800 0.006 0.000 2.418 190 G HA2 -0.270 3.637 3.960 -0.089 0.000 0.217 190 G HA3 -0.270 3.637 3.960 -0.089 0.000 0.217 190 G C 1.553 176.427 174.900 -0.042 0.000 1.158 190 G CA 0.893 45.984 45.100 -0.014 0.000 0.771 190 G HN 0.393 nan 8.290 nan 0.000 0.545 191 L N 0.294 121.474 121.223 -0.072 0.000 2.056 191 L HA 0.004 4.291 4.340 -0.089 0.000 0.207 191 L C 2.514 179.308 176.870 -0.125 0.000 1.078 191 L CA 2.500 57.244 54.840 -0.161 0.000 0.749 191 L CB -0.949 40.941 42.059 -0.283 0.000 0.901 191 L HN 0.445 nan 8.230 nan 0.000 0.433 192 H N -0.106 118.890 119.070 -0.124 0.000 2.290 192 H HA -0.154 4.348 4.556 -0.090 0.000 0.298 192 H C 2.341 177.628 175.328 -0.069 0.000 1.087 192 H CA 2.320 58.316 56.048 -0.087 0.000 1.291 192 H CB -0.052 29.672 29.762 -0.063 0.000 1.369 192 H HN 0.287 nan 8.280 nan 0.000 0.492 193 R N -0.211 120.178 120.500 -0.186 0.000 2.120 193 R HA -0.019 4.267 4.340 -0.089 0.000 0.234 193 R C 2.534 178.732 176.300 -0.170 0.000 1.123 193 R CA 0.903 56.877 56.100 -0.209 0.000 0.975 193 R CB -0.201 30.065 30.300 -0.057 0.000 0.866 193 R HN 0.441 nan 8.270 nan 0.000 0.446 194 A N 0.911 123.655 122.820 -0.126 0.000 1.929 194 A HA -0.065 4.202 4.320 -0.089 0.000 0.216 194 A C 2.090 179.620 177.584 -0.089 0.000 1.176 194 A CA 0.928 52.912 52.037 -0.088 0.000 0.628 194 A CB -0.281 18.678 19.000 -0.067 0.000 0.816 194 A HN 0.156 nan 8.150 nan 0.000 0.444 195 L N -1.295 119.854 121.223 -0.123 0.000 2.044 195 L HA -0.090 4.196 4.340 -0.089 0.000 0.205 195 L C 2.456 179.257 176.870 -0.116 0.000 1.075 195 L CA 0.759 55.550 54.840 -0.082 0.000 0.747 195 L CB -0.418 41.601 42.059 -0.066 0.000 0.903 195 L HN 0.380 nan 8.230 nan 0.000 0.435 196 L N 0.328 121.413 121.223 -0.231 0.000 2.081 196 L HA -0.260 4.027 4.340 -0.089 0.000 0.212 196 L C 2.398 179.190 176.870 -0.130 0.000 1.080 196 L CA 1.756 56.461 54.840 -0.224 0.000 0.754 196 L CB -0.437 41.389 42.059 -0.388 0.000 0.893 196 L HN 0.248 nan 8.230 nan 0.000 0.433 197 E N -0.598 119.534 120.200 -0.113 0.000 2.265 197 E HA -0.124 4.173 4.350 -0.089 0.000 0.196 197 E C 0.649 177.222 176.600 -0.045 0.000 0.996 197 E CA 0.111 56.470 56.400 -0.069 0.000 0.832 197 E CB -0.085 29.581 29.700 -0.058 0.000 0.756 197 E HN 0.482 nan 8.360 nan 0.000 0.491 198 I N 2.031 122.577 120.570 -0.041 0.000 2.587 198 I HA -0.047 4.070 4.170 -0.089 0.000 0.284 198 I C -1.625 174.480 176.117 -0.020 0.000 1.134 198 I CA -1.291 59.997 61.300 -0.021 0.000 1.410 198 I CB 0.670 38.664 38.000 -0.011 0.000 1.392 198 I HN -0.009 nan 8.210 nan 0.000 0.545 199 P HA -0.191 nan 4.420 nan 0.000 0.216 199 P C 1.476 178.779 177.300 0.004 0.000 1.157 199 P CA 1.309 64.410 63.100 0.001 0.000 0.880 199 P CB 0.153 31.864 31.700 0.018 0.000 0.791 200 G N -1.201 107.606 108.800 0.012 0.000 2.598 200 G HA2 -0.044 3.863 3.960 -0.089 0.000 0.215 200 G HA3 -0.044 3.863 3.960 -0.089 0.000 0.215 200 G C 0.313 175.203 174.900 -0.017 0.000 1.131 200 G CA 0.063 45.172 45.100 0.016 0.000 0.785 200 G HN 0.197 nan 8.290 nan 0.000 0.539 201 V N 1.413 121.311 119.914 -0.027 0.000 2.408 201 V HA 0.105 4.172 4.120 -0.089 0.000 0.267 201 V C 1.397 177.448 176.094 -0.071 0.000 1.047 201 V CA -0.338 61.937 62.300 -0.042 0.000 0.937 201 V CB 1.422 33.226 31.823 -0.032 0.000 0.999 201 V HN 0.050 nan 8.190 nan 0.000 0.472 202 V N 3.364 123.215 119.914 -0.105 0.000 2.346 202 V HA 0.118 4.185 4.120 -0.089 0.000 0.244 202 V C 0.852 176.908 176.094 -0.063 0.000 1.037 202 V CA 1.376 63.596 62.300 -0.135 0.000 1.029 202 V CB -0.106 31.544 31.823 -0.287 0.000 0.663 202 V HN 0.889 nan 8.190 nan 0.000 0.454 203 E N -1.053 119.133 120.200 -0.023 0.000 2.439 203 E HA 0.427 4.724 4.350 -0.089 0.000 0.279 203 E C -0.968 175.680 176.600 0.079 0.000 1.077 203 E CA 0.037 56.458 56.400 0.035 0.000 0.849 203 E CB 2.286 32.012 29.700 0.043 0.000 1.408 203 E HN 0.339 nan 8.360 nan 0.000 0.457 204 T N -3.225 111.422 114.554 0.154 0.000 2.916 204 T HA 0.615 4.912 4.350 -0.089 0.000 0.292 204 T C 0.751 175.586 174.700 0.225 0.000 1.064 204 T CA -0.241 61.971 62.100 0.186 0.000 1.011 204 T CB 1.614 70.627 68.868 0.242 0.000 1.152 204 T HN 0.403 nan 8.240 nan 0.000 0.510 205 G N 0.554 109.502 108.800 0.246 0.000 3.124 205 G HA2 0.277 4.184 3.960 -0.089 0.000 0.212 205 G HA3 0.277 4.184 3.960 -0.089 0.000 0.212 205 G C 0.305 175.456 174.900 0.417 0.000 1.181 205 G CA -0.294 45.016 45.100 0.351 0.000 0.803 205 G HN 0.690 nan 8.290 nan 0.000 0.529 206 L N 1.250 122.645 121.223 0.287 0.000 2.283 206 L HA 0.362 4.649 4.340 -0.089 0.000 0.287 206 L C -0.736 176.235 176.870 0.168 0.000 1.073 206 L CA -0.663 54.297 54.840 0.200 0.000 0.822 206 L CB 0.665 42.776 42.059 0.086 0.000 1.186 206 L HN -0.055 nan 8.230 nan 0.000 0.436 207 F N 3.697 123.610 119.950 -0.062 0.000 2.293 207 F HA 0.388 4.861 4.527 -0.091 0.000 0.370 207 F C 0.075 175.852 175.800 -0.038 0.000 1.090 207 F CA -0.769 57.203 58.000 -0.047 0.000 1.133 207 F CB 1.159 40.197 39.000 0.063 0.000 1.360 207 F HN 0.012 nan 8.300 nan 0.000 0.489 208 V N 2.501 122.427 119.914 0.020 0.000 2.513 208 V HA 0.863 4.930 4.120 -0.089 0.000 0.299 208 V C 0.536 176.639 176.094 0.015 0.000 1.035 208 V CA -0.694 61.615 62.300 0.015 0.000 0.889 208 V CB 0.939 32.745 31.823 -0.028 0.000 0.988 208 V HN 0.988 nan 8.190 nan 0.000 0.440 212 T N -1.062 113.436 114.554 -0.094 0.000 3.057 212 T HA 0.407 4.704 4.350 -0.089 0.000 0.254 212 T C 0.624 175.267 174.700 -0.094 0.000 1.094 212 T CA 0.964 63.035 62.100 -0.047 0.000 1.088 212 T CB -0.301 68.570 68.868 0.005 0.000 0.934 212 T HN 1.605 nan 8.240 nan 0.000 0.497 213 R N -0.601 119.792 120.500 -0.177 0.000 2.828 213 R HA 0.659 4.946 4.340 -0.089 0.000 0.280 213 R C -2.409 173.749 176.300 -0.237 0.000 1.020 213 R CA -0.951 55.047 56.100 -0.170 0.000 0.855 213 R CB 0.541 30.754 30.300 -0.145 0.000 1.278 213 R HN 0.151 nan 8.270 nan 0.000 0.495 214 A N 2.257 124.968 122.820 -0.181 0.000 2.398 214 A HA 0.620 4.887 4.320 -0.089 0.000 0.301 214 A C -1.186 176.327 177.584 -0.118 0.000 1.041 214 A CA -0.899 51.032 52.037 -0.177 0.000 0.711 214 A CB 1.641 20.545 19.000 -0.159 0.000 1.240 214 A HN 0.539 nan 8.150 nan 0.000 0.420 215 L N 3.059 124.219 121.223 -0.104 0.000 2.264 215 L HA 0.478 4.764 4.340 -0.089 0.000 0.287 215 L C -0.862 175.992 176.870 -0.027 0.000 1.039 215 L CA -0.747 54.064 54.840 -0.048 0.000 0.829 215 L CB 1.232 43.273 42.059 -0.030 0.000 1.211 215 L HN 0.431 nan 8.230 nan 0.000 0.427 216 V N 2.647 122.548 119.914 -0.022 0.000 2.384 216 V HA 0.609 4.676 4.120 -0.089 0.000 0.287 216 V C 0.395 176.479 176.094 -0.017 0.000 1.020 216 V CA -0.540 61.753 62.300 -0.013 0.000 0.850 216 V CB 1.579 33.392 31.823 -0.017 0.000 0.987 216 V HN 0.805 nan 8.190 nan 0.000 0.436 217 A N 3.742 126.552 122.820 -0.016 0.000 2.292 217 A HA 0.969 5.236 4.320 -0.089 0.000 0.319 217 A C 0.353 177.730 177.584 -0.345 0.000 1.206 217 A CA 0.219 52.211 52.037 -0.075 0.000 0.835 217 A CB 1.221 20.245 19.000 0.040 0.000 1.164 217 A HN 1.191 nan 8.150 nan 0.000 0.505 218 G N 0.780 109.233 108.800 -0.579 0.000 2.682 218 G HA2 0.628 4.535 3.960 -0.089 0.000 0.303 218 G HA3 0.628 4.535 3.960 -0.089 0.000 0.303 218 G C -2.293 172.066 174.900 -0.901 0.000 1.341 218 G CA -0.389 43.968 45.100 -1.239 0.000 0.784 218 G HN 0.316 nan 8.290 nan 0.000 0.497 219 P HA -0.096 nan 4.420 nan 0.000 0.219 219 P C 0.738 177.813 177.300 -0.375 0.000 1.144 219 P CA 1.206 64.085 63.100 -0.368 0.000 0.806 219 P CB 0.063 31.541 31.700 -0.371 0.000 0.771 220 F N -0.506 119.318 119.950 -0.209 0.000 2.693 220 F HA 0.403 4.876 4.527 -0.089 0.000 0.303 220 F C 1.736 177.478 175.800 -0.096 0.000 1.097 220 F CA 0.787 58.716 58.000 -0.119 0.000 1.330 220 F CB 0.131 39.070 39.000 -0.103 0.000 1.067 220 F HN 0.070 nan 8.300 nan 0.000 0.565 221 G N -0.098 108.707 108.800 0.008 0.000 2.483 221 G HA2 -0.066 3.841 3.960 -0.089 0.000 0.521 221 G HA3 -0.066 3.841 3.960 -0.089 0.000 0.521 221 G C -1.393 173.502 174.900 -0.009 0.000 1.278 221 G CA -1.033 44.075 45.100 0.013 0.000 0.965 221 G HN -0.115 nan 8.290 nan 0.000 0.504 222 V N 1.240 121.162 119.914 0.013 0.000 2.406 222 V HA 0.584 4.650 4.120 -0.089 0.000 0.272 222 V C 0.429 176.533 176.094 0.017 0.000 1.043 222 V CA 0.545 62.853 62.300 0.013 0.000 0.915 222 V CB 1.144 32.989 31.823 0.036 0.000 0.988 222 V HN 1.024 nan 8.190 nan 0.000 0.466 223 E N 4.015 124.217 120.200 0.004 0.000 2.227 223 E HA 0.421 4.718 4.350 -0.089 0.000 0.268 223 E C -0.607 175.992 176.600 -0.001 0.000 0.907 223 E CA -0.657 55.744 56.400 0.000 0.000 0.786 223 E CB 1.750 31.440 29.700 -0.017 0.000 1.191 223 E HN 0.686 nan 8.360 nan 0.000 0.411 224 E N 4.583 124.786 120.200 0.005 0.000 2.081 224 E HA 0.260 4.556 4.350 -0.089 0.000 0.276 224 E C -0.900 175.688 176.600 -0.021 0.000 0.950 224 E CA -0.503 55.896 56.400 -0.001 0.000 0.776 224 E CB 0.569 30.291 29.700 0.036 0.000 1.094 224 E HN 0.542 nan 8.360 nan 0.000 0.402 225 L N 5.586 126.783 121.223 -0.043 0.000 2.307 225 L HA 0.459 4.746 4.340 -0.089 0.000 0.282 225 L C -0.136 176.701 176.870 -0.055 0.000 1.051 225 L CA -0.671 54.140 54.840 -0.048 0.000 0.804 225 L CB 0.917 42.943 42.059 -0.056 0.000 1.197 225 L HN 0.451 nan 8.230 nan 0.000 0.431 226 L N 2.783 123.981 121.223 -0.042 0.000 2.303 226 L HA 0.618 4.905 4.340 -0.089 0.000 0.266 226 L C -2.091 174.756 176.870 -0.038 0.000 1.011 226 L CA -1.866 52.951 54.840 -0.039 0.000 0.818 226 L CB 1.600 43.646 42.059 -0.022 0.000 1.326 226 L HN 0.376 nan 8.230 nan 0.000 0.435 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 227 P CB 0.000 31.688 31.700 -0.020 0.000 0.726