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 3gcf_1_K DATA FIRST_RESID 16 DATA SEQUENCE SAQVKWPRYL EATLGFDNHW HPAAFDHELA EGEFVAVTML GEKVLLTRAK DATA SEQUENCE GEVKAIADGC AHRGVPFSKE PLCFKAGTVS CWYHGWTYDL DDGRLVDVLT DATA SEQUENCE SPGSPVIGKI GIKVYPVQVA QGVVFVFIGD EEPHALSEDL PPGFLDEDTH DATA SEQUENCE LLGIRRTVQS NWRLGVENGF DTTHIFMHRN SPWVSGNRLA FPYGFVPADR DATA SEQUENCE DAMQVYDENW PKGVLDRLSE NYMPVFEATL DGETVLSAEL TGEEKKVAAQ DATA SEQUENCE VSVWLPGVLK VDPFPDPTLI QYEFYVPISE TQHEYFQVLQ RKVEGPEDVK DATA SEQUENCE TFEVEFEERW RDDALHGFND DDVWAREAQQ EFYGERDGWS KEQLFPPDMC DATA SEQUENCE IVKWRTLASE RGRGVRA 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.389 174.600 -0.352 0.000 1.055 16 S CA 0.000 58.103 58.200 -0.161 0.000 1.107 16 S CB 0.000 63.141 63.200 -0.098 0.000 0.593 17 A N 0.449 123.065 122.820 -0.339 0.000 1.898 17 A HA 0.070 4.390 4.320 0.000 0.000 0.214 17 A C 2.043 179.176 177.584 -0.752 0.000 1.183 17 A CA 2.048 53.643 52.037 -0.737 0.000 0.622 17 A CB -1.265 17.746 19.000 0.018 0.000 0.824 17 A HN 0.811 nan 8.150 nan 0.000 0.444 18 Q N -0.024 119.588 119.800 -0.314 0.000 2.439 18 Q HA -0.056 4.284 4.340 0.000 0.000 0.211 18 Q C 1.393 177.262 176.000 -0.219 0.000 0.978 18 Q CA 1.766 57.448 55.803 -0.201 0.000 0.897 18 Q CB -0.385 28.296 28.738 -0.095 0.000 0.956 18 Q HN 0.382 nan 8.270 nan 0.000 0.483 19 V N -0.633 119.103 119.914 -0.297 0.000 2.949 19 V HA -0.017 4.103 4.120 0.000 0.000 0.245 19 V C 1.670 177.604 176.094 -0.267 0.000 1.086 19 V CA 1.367 63.531 62.300 -0.226 0.000 1.097 19 V CB -0.070 31.642 31.823 -0.185 0.000 0.762 19 V HN 0.256 nan 8.190 nan 0.000 0.470 20 K N 0.055 120.160 120.400 -0.491 0.000 2.166 20 K HA -0.014 4.306 4.320 0.000 0.000 0.201 20 K C 0.622 177.129 176.600 -0.156 0.000 1.052 20 K CA 1.195 57.232 56.287 -0.417 0.000 0.969 20 K CB 0.076 32.139 32.500 -0.728 0.000 0.761 20 K HN 0.709 nan 8.250 nan 0.000 0.459 21 W N 0.279 121.570 121.300 -0.016 0.000 1.290 21 W HA 0.356 5.016 4.660 0.000 0.000 0.304 21 W C -2.593 173.935 176.519 0.015 0.000 0.858 21 W CA -2.007 55.326 57.345 -0.021 0.000 1.894 21 W CB -0.175 29.242 29.460 -0.072 0.000 1.934 21 W HN -0.202 nan 8.180 nan 0.000 0.472 22 P HA -0.241 nan 4.420 nan 0.000 0.215 22 P C 1.311 178.671 177.300 0.099 0.000 1.153 22 P CA 2.078 65.204 63.100 0.042 0.000 0.853 22 P CB 0.386 32.086 31.700 -0.000 0.000 0.788 23 R N -1.838 118.754 120.500 0.154 0.000 2.148 23 R HA -0.105 4.235 4.340 0.000 0.000 0.223 23 R C 2.580 179.040 176.300 0.267 0.000 1.088 23 R CA 0.857 57.076 56.100 0.198 0.000 0.985 23 R CB -0.900 29.537 30.300 0.227 0.000 0.880 23 R HN 0.243 nan 8.270 nan 0.000 0.451 24 Y N 1.669 122.059 120.300 0.150 0.000 2.200 24 Y HA -0.102 4.448 4.550 0.000 0.000 0.290 24 Y C 1.919 177.714 175.900 -0.176 0.000 1.137 24 Y CA 1.263 59.391 58.100 0.046 0.000 1.163 24 Y CB -0.167 38.260 38.460 -0.055 0.000 0.988 24 Y HN -0.086 nan 8.280 nan 0.000 0.518 25 L N -0.268 120.893 121.223 -0.103 0.000 2.201 25 L HA -0.150 4.190 4.340 0.000 0.000 0.212 25 L C 1.981 178.691 176.870 -0.267 0.000 1.105 25 L CA 1.421 56.042 54.840 -0.365 0.000 0.775 25 L CB -0.440 41.513 42.059 -0.177 0.000 0.913 25 L HN 0.272 nan 8.230 nan 0.000 0.440 26 E N 0.505 120.635 120.200 -0.116 0.000 2.230 26 E HA -0.009 4.341 4.350 0.000 0.000 0.192 26 E C 1.400 177.956 176.600 -0.073 0.000 0.987 26 E CA 0.527 56.891 56.400 -0.061 0.000 0.841 26 E CB 0.039 29.744 29.700 0.008 0.000 0.783 26 E HN 0.365 nan 8.360 nan 0.000 0.481 27 A N 1.470 124.213 122.820 -0.129 0.000 2.958 27 A HA 0.038 4.358 4.320 0.000 0.000 0.247 27 A C 1.337 178.896 177.584 -0.040 0.000 1.679 27 A CA 0.126 52.062 52.037 -0.168 0.000 1.345 27 A CB -0.803 17.886 19.000 -0.518 0.000 1.013 27 A HN 0.051 nan 8.150 nan 0.000 0.641 28 T N -0.006 114.539 114.554 -0.016 0.000 2.759 28 T HA -0.140 4.210 4.350 0.000 0.000 0.269 28 T C 1.294 176.116 174.700 0.204 0.000 1.042 28 T CA 1.412 63.562 62.100 0.083 0.000 1.140 28 T CB -0.133 68.763 68.868 0.046 0.000 0.864 28 T HN 0.374 nan 8.240 nan 0.000 0.455 29 L N 0.468 121.722 121.223 0.051 0.000 2.653 29 L HA 0.461 4.801 4.340 0.000 0.000 0.231 29 L C 0.971 177.663 176.870 -0.296 0.000 1.153 29 L CA 0.504 55.315 54.840 -0.049 0.000 0.933 29 L CB -0.911 41.122 42.059 -0.043 0.000 1.175 29 L HN 0.417 nan 8.230 nan 0.000 0.473 30 G N -1.375 107.152 108.800 -0.455 0.000 2.655 30 G HA2 -0.186 3.774 3.960 0.000 0.000 0.680 30 G HA3 -0.186 3.774 3.960 0.000 0.000 0.680 30 G C -0.791 173.780 174.900 -0.548 0.000 1.302 30 G CA -0.732 43.767 45.100 -1.002 0.000 0.872 30 G HN -0.087 nan 8.290 nan 0.000 0.540 31 F N 2.312 122.099 119.950 -0.271 0.000 2.385 31 F HA 0.469 4.996 4.527 0.000 0.000 0.360 31 F C 0.818 176.702 175.800 0.140 0.000 1.122 31 F CA -0.545 57.476 58.000 0.034 0.000 1.090 31 F CB 1.446 40.519 39.000 0.121 0.000 1.150 31 F HN 0.659 nan 8.300 nan 0.000 0.472 32 D N 1.199 121.758 120.400 0.264 0.000 2.466 32 D HA 0.220 4.860 4.640 0.000 0.000 0.262 32 D C -0.019 176.283 176.300 0.004 0.000 1.177 32 D CA -0.650 53.406 54.000 0.094 0.000 1.035 32 D CB 0.394 41.184 40.800 -0.017 0.000 1.105 32 D HN 0.400 nan 8.370 nan 0.000 0.551 33 N N -0.628 117.884 118.700 -0.314 0.000 2.783 33 N HA -0.155 4.585 4.740 0.000 0.000 0.247 33 N C -1.220 173.940 175.510 -0.584 0.000 1.089 33 N CA 0.578 53.364 53.050 -0.440 0.000 0.690 33 N CB -1.419 36.993 38.487 -0.124 0.000 0.991 33 N HN 0.544 nan 8.380 nan 0.000 0.552 34 H N -1.916 116.715 119.070 -0.732 0.000 3.016 34 H HA 0.254 4.810 4.556 0.000 0.000 0.362 34 H C -0.336 174.613 175.328 -0.631 0.000 1.233 34 H CA -0.407 55.400 56.048 -0.402 0.000 1.124 34 H CB 0.682 30.301 29.762 -0.237 0.000 1.850 34 H HN 0.034 nan 8.280 nan 0.000 0.549 35 W N 1.616 122.855 121.300 -0.101 0.000 2.316 35 W HA 0.315 4.975 4.660 0.000 0.000 0.321 35 W C 0.390 176.745 176.519 -0.274 0.000 1.203 35 W CA 0.158 57.459 57.345 -0.073 0.000 1.214 35 W CB 0.667 30.082 29.460 -0.075 0.000 1.169 35 W HN 0.319 nan 8.180 nan 0.000 0.561 36 H N 2.574 121.828 119.070 0.307 0.000 2.894 36 H HA 0.256 4.812 4.556 0.000 0.000 0.367 36 H C -2.333 172.996 175.328 0.001 0.000 1.144 36 H CA -1.821 54.305 56.048 0.130 0.000 1.180 36 H CB 2.182 31.943 29.762 -0.003 0.000 1.758 36 H HN 0.041 nan 8.280 nan 0.000 0.541 37 P HA 0.149 nan 4.420 nan 0.000 0.276 37 P C -0.166 176.759 177.300 -0.626 0.000 1.230 37 P CA -0.036 62.464 63.100 -1.001 0.000 0.776 37 P CB 1.517 31.982 31.700 -2.059 0.000 0.888 38 A N 2.876 125.461 122.820 -0.391 0.000 2.026 38 A HA 0.645 4.965 4.320 0.000 0.000 0.201 38 A C 0.809 178.415 177.584 0.037 0.000 1.318 38 A CA 1.070 53.060 52.037 -0.078 0.000 0.857 38 A CB -0.058 18.889 19.000 -0.088 0.000 0.939 38 A HN 0.726 nan 8.150 nan 0.000 0.476 39 A N -1.850 120.885 122.820 -0.143 0.000 2.511 39 A HA 0.621 4.941 4.320 0.000 0.000 0.293 39 A C -1.787 175.570 177.584 -0.378 0.000 1.098 39 A CA -0.645 51.311 52.037 -0.135 0.000 0.643 39 A CB -0.127 18.855 19.000 -0.030 0.000 1.302 39 A HN 0.264 nan 8.150 nan 0.000 0.446 40 F N 0.753 120.688 119.950 -0.025 0.000 2.404 40 F HA 0.357 4.884 4.527 0.000 0.000 0.339 40 F C 1.380 177.125 175.800 -0.092 0.000 1.105 40 F CA 0.209 58.151 58.000 -0.096 0.000 1.087 40 F CB 1.540 40.488 39.000 -0.087 0.000 1.143 40 F HN 0.856 nan 8.300 nan 0.000 0.491 41 D N 0.908 121.314 120.400 0.010 0.000 2.172 41 D HA -0.231 4.409 4.640 0.000 0.000 0.196 41 D C 1.812 178.192 176.300 0.132 0.000 0.999 41 D CA 1.896 55.904 54.000 0.014 0.000 0.856 41 D CB -0.091 40.691 40.800 -0.030 0.000 0.934 41 D HN 0.695 nan 8.370 nan 0.000 0.453 42 H N -0.570 118.548 119.070 0.081 0.000 2.545 42 H HA 0.019 4.575 4.556 0.000 0.000 0.282 42 H C 1.389 176.745 175.328 0.047 0.000 1.020 42 H CA 0.535 56.613 56.048 0.049 0.000 1.243 42 H CB 0.210 29.990 29.762 0.030 0.000 1.377 42 H HN 0.354 nan 8.280 nan 0.000 0.581 43 E N 0.588 120.899 120.200 0.184 0.000 2.482 43 E HA 0.028 4.378 4.350 0.000 0.000 0.196 43 E C -0.277 176.368 176.600 0.075 0.000 1.047 43 E CA 0.236 56.708 56.400 0.121 0.000 0.869 43 E CB 0.431 30.205 29.700 0.124 0.000 0.836 43 E HN 0.374 nan 8.360 nan 0.000 0.520 44 L N 0.930 122.192 121.223 0.066 0.000 2.342 44 L HA 0.453 4.793 4.340 0.000 0.000 0.276 44 L C -0.367 176.507 176.870 0.006 0.000 0.997 44 L CA -0.706 54.146 54.840 0.021 0.000 0.838 44 L CB 1.684 43.745 42.059 0.004 0.000 1.224 44 L HN -0.093 nan 8.230 nan 0.000 0.416 45 A N 2.022 124.831 122.820 -0.019 0.000 2.269 45 A HA 0.594 4.914 4.320 0.000 0.000 0.327 45 A C -0.285 177.261 177.584 -0.064 0.000 1.112 45 A CA -0.520 51.501 52.037 -0.028 0.000 0.865 45 A CB 0.953 19.938 19.000 -0.025 0.000 1.227 45 A HN 0.647 nan 8.150 nan 0.000 0.498 46 E N -0.027 120.138 120.200 -0.058 0.000 2.529 46 E HA 0.336 4.686 4.350 0.000 0.000 0.259 46 E C 1.238 177.766 176.600 -0.121 0.000 0.966 46 E CA 1.726 58.079 56.400 -0.079 0.000 0.937 46 E CB -0.156 29.514 29.700 -0.050 0.000 0.923 46 E HN 1.747 nan 8.360 nan 0.000 0.468 47 G N 3.436 112.120 108.800 -0.194 0.000 2.189 47 G HA2 -0.377 3.583 3.960 0.000 0.000 0.267 47 G HA3 -0.377 3.583 3.960 0.000 0.000 0.267 47 G C 0.324 174.966 174.900 -0.430 0.000 0.975 47 G CA 0.531 45.461 45.100 -0.283 0.000 0.644 47 G HN 0.614 nan 8.290 nan 0.000 0.537 48 E N -0.675 119.321 120.200 -0.341 0.000 2.318 48 E HA 0.643 4.993 4.350 0.000 0.000 0.265 48 E C -0.563 175.775 176.600 -0.436 0.000 1.069 48 E CA -0.749 55.496 56.400 -0.258 0.000 0.893 48 E CB 0.368 30.012 29.700 -0.093 0.000 1.076 48 E HN 0.108 nan 8.360 nan 0.000 0.414 49 F N 1.277 121.237 119.950 0.018 0.000 2.546 49 F HA 0.485 5.012 4.527 0.000 0.000 0.320 49 F C -0.534 175.284 175.800 0.030 0.000 1.076 49 F CA -0.771 57.245 58.000 0.027 0.000 0.928 49 F CB 1.991 41.011 39.000 0.034 0.000 1.189 49 F HN 0.095 nan 8.300 nan 0.000 0.465 50 V N 2.085 122.141 119.914 0.236 0.000 2.612 50 V HA 0.706 4.826 4.120 0.000 0.000 0.301 50 V C -0.725 175.444 176.094 0.125 0.000 1.059 50 V CA -1.003 61.381 62.300 0.140 0.000 0.886 50 V CB 1.659 33.534 31.823 0.086 0.000 1.007 50 V HN 0.917 nan 8.190 nan 0.000 0.426 51 A N 4.786 127.663 122.820 0.095 0.000 2.290 51 A HA 0.928 5.248 4.320 0.000 0.000 0.310 51 A C -0.345 177.261 177.584 0.038 0.000 1.202 51 A CA -0.407 51.672 52.037 0.069 0.000 0.837 51 A CB 1.266 20.300 19.000 0.057 0.000 1.139 51 A HN 1.599 nan 8.150 nan 0.000 0.509 52 V N -0.301 119.625 119.914 0.019 0.000 3.078 52 V HA 0.894 5.014 4.120 0.000 0.000 0.311 52 V C -0.422 175.661 176.094 -0.019 0.000 1.138 52 V CA -0.527 61.774 62.300 0.001 0.000 1.007 52 V CB 1.753 33.574 31.823 -0.003 0.000 1.045 52 V HN 0.697 nan 8.190 nan 0.000 0.432 53 T N 4.520 119.065 114.554 -0.016 0.000 2.815 53 T HA 0.688 5.038 4.350 0.000 0.000 0.289 53 T C -0.503 174.174 174.700 -0.039 0.000 1.000 53 T CA -0.183 61.901 62.100 -0.027 0.000 0.958 53 T CB 0.901 69.764 68.868 -0.008 0.000 0.944 53 T HN 0.743 nan 8.240 nan 0.000 0.442 54 M N 3.832 123.383 119.600 -0.082 0.000 2.190 54 M HA 0.406 4.886 4.480 0.000 0.000 0.312 54 M C -0.434 175.784 176.300 -0.137 0.000 0.990 54 M CA -0.857 54.374 55.300 -0.116 0.000 0.927 54 M CB 1.659 34.168 32.600 -0.151 0.000 1.571 54 M HN 0.387 nan 8.290 nan 0.000 0.427 55 L N 3.247 124.371 121.223 -0.165 0.000 3.742 55 L HA -0.271 4.069 4.340 0.000 0.000 0.431 55 L C 1.057 177.873 176.870 -0.090 0.000 1.220 55 L CA 1.371 56.107 54.840 -0.173 0.000 0.863 55 L CB -2.319 39.601 42.059 -0.232 0.000 1.751 55 L HN 1.214 nan 8.230 nan 0.000 0.922 56 G N -2.244 106.524 108.800 -0.054 0.000 2.199 56 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 56 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 56 G C 0.241 175.131 174.900 -0.017 0.000 0.982 56 G CA 0.347 45.432 45.100 -0.024 0.000 0.632 56 G HN 0.527 nan 8.290 nan 0.000 0.529 57 E N 0.778 120.962 120.200 -0.028 0.000 2.156 57 E HA 0.427 4.777 4.350 0.000 0.000 0.279 57 E C -0.168 176.412 176.600 -0.033 0.000 0.965 57 E CA -0.643 55.753 56.400 -0.007 0.000 0.789 57 E CB 1.116 30.835 29.700 0.033 0.000 1.098 57 E HN 0.233 nan 8.360 nan 0.000 0.397 58 K N 2.290 122.685 120.400 -0.009 0.000 2.349 58 K HA 0.230 4.550 4.320 0.000 0.000 0.289 58 K C -0.678 175.916 176.600 -0.011 0.000 1.064 58 K CA -0.221 56.057 56.287 -0.015 0.000 0.947 58 K CB 0.822 33.316 32.500 -0.010 0.000 1.007 58 K HN 0.191 nan 8.250 nan 0.000 0.478 59 V N 4.585 124.468 119.914 -0.051 0.000 2.513 59 V HA 0.330 4.450 4.120 0.000 0.000 0.299 59 V C -0.656 175.454 176.094 0.026 0.000 1.035 59 V CA -1.075 61.183 62.300 -0.071 0.000 0.889 59 V CB 1.624 33.281 31.823 -0.277 0.000 0.988 59 V HN 0.531 nan 8.190 nan 0.000 0.440 60 L N 5.862 127.151 121.223 0.110 0.000 2.305 60 L HA 0.644 4.984 4.340 0.000 0.000 0.284 60 L C -0.773 176.204 176.870 0.179 0.000 1.013 60 L CA 0.185 55.130 54.840 0.176 0.000 0.819 60 L CB 1.073 43.294 42.059 0.271 0.000 1.227 60 L HN 0.536 nan 8.230 nan 0.000 0.417 61 L N 4.417 125.740 121.223 0.167 0.000 2.331 61 L HA 0.807 5.147 4.340 0.000 0.000 0.275 61 L C 0.053 177.003 176.870 0.132 0.000 1.022 61 L CA -0.458 54.457 54.840 0.125 0.000 0.812 61 L CB 1.968 44.067 42.059 0.066 0.000 1.257 61 L HN 0.653 nan 8.230 nan 0.000 0.435 62 T N 1.057 115.632 114.554 0.035 0.000 2.802 62 T HA 0.354 4.704 4.350 0.000 0.000 0.311 62 T C -1.567 173.064 174.700 -0.116 0.000 1.405 62 T CA -0.708 61.305 62.100 -0.146 0.000 1.016 62 T CB 1.944 70.606 68.868 -0.344 0.000 1.352 62 T HN 0.642 nan 8.240 nan 0.000 0.498 63 R N 1.688 122.084 120.500 -0.174 0.000 2.310 63 R HA 0.759 5.099 4.340 0.000 0.000 0.324 63 R C -1.097 175.138 176.300 -0.108 0.000 0.955 63 R CA -0.518 55.522 56.100 -0.099 0.000 0.830 63 R CB 0.847 31.101 30.300 -0.076 0.000 1.154 63 R HN 0.659 nan 8.270 nan 0.000 0.458 64 A N 4.159 126.943 122.820 -0.060 0.000 2.287 64 A HA 0.322 4.642 4.320 0.000 0.000 0.317 64 A C -0.311 177.262 177.584 -0.020 0.000 1.220 64 A CA -0.617 51.395 52.037 -0.042 0.000 0.835 64 A CB 0.565 19.555 19.000 -0.017 0.000 1.180 64 A HN 0.950 nan 8.150 nan 0.000 0.500 65 K N 1.702 122.090 120.400 -0.019 0.000 3.077 65 K HA -0.253 4.067 4.320 0.000 0.000 0.264 65 K C 1.075 177.671 176.600 -0.007 0.000 1.008 65 K CA 0.935 57.217 56.287 -0.008 0.000 0.740 65 K CB -1.754 30.747 32.500 0.001 0.000 1.273 65 K HN 2.265 nan 8.250 nan 0.000 0.477 66 G N -0.427 108.365 108.800 -0.013 0.000 2.234 66 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 66 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 66 G C -0.130 174.769 174.900 -0.002 0.000 0.987 66 G CA 0.736 45.832 45.100 -0.006 0.000 0.625 66 G HN 0.498 nan 8.290 nan 0.000 0.532 67 E N 0.138 120.338 120.200 -0.001 0.000 2.191 67 E HA 0.523 4.873 4.350 0.000 0.000 0.278 67 E C -0.064 176.540 176.600 0.006 0.000 0.972 67 E CA -0.851 55.554 56.400 0.008 0.000 0.804 67 E CB 2.513 32.223 29.700 0.016 0.000 1.110 67 E HN 0.086 nan 8.360 nan 0.000 0.394 68 V N 4.325 124.247 119.914 0.014 0.000 2.508 68 V HA 0.097 4.217 4.120 0.000 0.000 0.281 68 V C 0.209 176.329 176.094 0.043 0.000 1.041 68 V CA 0.006 62.316 62.300 0.017 0.000 1.016 68 V CB 0.449 32.281 31.823 0.016 0.000 0.984 68 V HN 0.509 nan 8.190 nan 0.000 0.478 69 K N 3.368 123.796 120.400 0.048 0.000 2.318 69 K HA 0.852 5.172 4.320 0.000 0.000 0.249 69 K C -0.559 176.108 176.600 0.111 0.000 0.942 69 K CA -0.562 55.775 56.287 0.083 0.000 0.808 69 K CB 2.440 34.985 32.500 0.075 0.000 1.189 69 K HN 0.693 nan 8.250 nan 0.000 0.428 70 A N 2.919 125.834 122.820 0.158 0.000 2.353 70 A HA 0.718 5.038 4.320 0.000 0.000 0.299 70 A C -1.029 176.742 177.584 0.312 0.000 1.089 70 A CA -0.710 51.444 52.037 0.194 0.000 0.736 70 A CB 0.653 19.749 19.000 0.161 0.000 1.195 70 A HN 0.755 nan 8.150 nan 0.000 0.447 71 I N 1.605 122.354 120.570 0.298 0.000 2.828 71 I HA 0.732 4.902 4.170 0.000 0.000 0.302 71 I C 0.405 176.750 176.117 0.380 0.000 1.101 71 I CA -1.014 60.477 61.300 0.320 0.000 1.031 71 I CB 2.020 40.138 38.000 0.197 0.000 1.231 71 I HN 0.802 nan 8.210 nan 0.000 0.427 72 A N 3.606 126.651 122.820 0.376 0.000 2.548 72 A HA 0.045 4.365 4.320 0.000 0.000 0.247 72 A C -0.051 177.649 177.584 0.194 0.000 1.067 72 A CA 0.152 52.374 52.037 0.308 0.000 0.757 72 A CB -0.163 18.937 19.000 0.167 0.000 0.996 72 A HN 0.696 nan 8.150 nan 0.000 0.504 73 D N 2.193 122.660 120.400 0.112 0.000 2.801 73 D HA 0.412 5.052 4.640 0.000 0.000 0.232 73 D C 0.272 176.427 176.300 -0.241 0.000 1.128 73 D CA 0.990 54.999 54.000 0.016 0.000 1.003 73 D CB -0.508 40.323 40.800 0.051 0.000 1.110 73 D HN 0.704 nan 8.370 nan 0.000 0.477 74 G N 0.822 109.340 108.800 -0.469 0.000 2.505 74 G HA2 0.227 4.187 3.960 0.000 0.000 0.292 74 G HA3 0.227 4.187 3.960 0.000 0.000 0.292 74 G C -0.692 173.858 174.900 -0.585 0.000 1.332 74 G CA -0.685 44.124 45.100 -0.486 0.000 1.286 74 G HN 0.322 nan 8.290 nan 0.000 0.606 75 C N 2.464 121.345 119.300 -0.698 0.000 2.662 75 C HA 0.533 4.993 4.460 0.000 0.000 0.420 75 C C 2.105 177.057 174.990 -0.064 0.000 1.314 75 C CA 0.562 59.404 59.018 -0.295 0.000 1.963 75 C CB 0.204 27.829 27.740 -0.192 0.000 2.686 75 C HN 1.093 nan 8.230 nan 0.000 0.609 76 A N 2.958 125.894 122.820 0.193 0.000 2.066 76 A HA -0.069 4.251 4.320 0.000 0.000 0.218 76 A C 2.042 179.659 177.584 0.056 0.000 1.157 76 A CA 1.628 53.789 52.037 0.208 0.000 0.670 76 A CB -0.869 18.416 19.000 0.475 0.000 0.804 76 A HN 1.069 nan 8.150 nan 0.000 0.453 77 H N -0.384 118.425 119.070 -0.435 0.000 2.300 77 H HA 0.098 4.654 4.556 0.000 0.000 0.302 77 H C 0.991 176.076 175.328 -0.406 0.000 1.049 77 H CA 1.056 56.600 56.048 -0.840 0.000 1.254 77 H CB 0.088 28.864 29.762 -1.643 0.000 1.396 77 H HN 0.318 nan 8.280 nan 0.000 0.518 78 R N -0.268 119.941 120.500 -0.484 0.000 2.652 78 R HA 0.146 4.486 4.340 0.000 0.000 0.372 78 R C 0.599 176.786 176.300 -0.188 0.000 1.104 78 R CA 0.390 56.270 56.100 -0.366 0.000 1.072 78 R CB 1.175 31.234 30.300 -0.402 0.000 1.367 78 R HN 0.698 nan 8.270 nan 0.000 0.577 79 G N 1.560 110.256 108.800 -0.174 0.000 2.212 79 G HA2 -0.318 3.642 3.960 0.000 0.000 0.267 79 G HA3 -0.318 3.642 3.960 0.000 0.000 0.267 79 G C 0.482 175.285 174.900 -0.160 0.000 1.002 79 G CA 0.713 45.724 45.100 -0.148 0.000 0.729 79 G HN 0.313 nan 8.290 nan 0.000 0.517 80 V N -2.477 117.326 119.914 -0.185 0.000 2.881 80 V HA 0.680 4.800 4.120 0.000 0.000 0.303 80 V C -1.622 174.349 176.094 -0.205 0.000 1.070 80 V CA -2.285 59.944 62.300 -0.119 0.000 1.074 80 V CB 1.256 33.021 31.823 -0.096 0.000 1.012 80 V HN 0.069 nan 8.190 nan 0.000 0.482 81 P HA 0.345 nan 4.420 nan 0.000 0.280 81 P C -0.111 177.244 177.300 0.093 0.000 1.244 81 P CA -0.198 62.847 63.100 -0.092 0.000 0.784 81 P CB 0.444 32.146 31.700 0.004 0.000 0.913 82 F N 0.780 120.817 119.950 0.144 0.000 2.186 82 F HA -0.156 4.371 4.527 0.000 0.000 0.299 82 F C 2.418 178.280 175.800 0.102 0.000 1.090 82 F CA 1.648 59.744 58.000 0.160 0.000 1.307 82 F CB -1.667 37.338 39.000 0.009 0.000 1.019 82 F HN 0.267 nan 8.300 nan 0.000 0.489 83 S N -0.199 115.613 115.700 0.185 0.000 2.462 83 S HA -0.202 4.268 4.470 0.000 0.000 0.243 83 S C 1.935 176.527 174.600 -0.014 0.000 1.003 83 S CA 0.808 59.039 58.200 0.052 0.000 0.970 83 S CB -0.435 62.794 63.200 0.048 0.000 0.762 83 S HN 0.242 nan 8.310 nan 0.000 0.510 84 K N 1.162 121.554 120.400 -0.013 0.000 2.097 84 K HA 0.077 4.397 4.320 0.000 0.000 0.206 84 K C 0.950 177.327 176.600 -0.373 0.000 1.049 84 K CA 1.108 57.245 56.287 -0.250 0.000 0.933 84 K CB -0.165 32.063 32.500 -0.453 0.000 0.717 84 K HN 0.742 nan 8.250 nan 0.000 0.442 85 E N 0.229 120.262 120.200 -0.279 0.000 2.850 85 E HA 0.110 4.460 4.350 0.000 0.000 0.368 85 E C -2.790 173.804 176.600 -0.010 0.000 1.116 85 E CA -1.131 55.154 56.400 -0.192 0.000 0.787 85 E CB 1.160 30.674 29.700 -0.309 0.000 1.561 85 E HN -0.129 nan 8.360 nan 0.000 0.381 86 P HA 0.095 nan 4.420 nan 0.000 0.267 86 P C -0.525 176.499 177.300 -0.461 0.000 1.209 86 P CA 0.156 62.927 63.100 -0.549 0.000 0.763 86 P CB 0.791 31.720 31.700 -1.285 0.000 0.816 87 L N 3.742 124.775 121.223 -0.318 0.000 2.354 87 L HA 0.639 4.979 4.340 0.000 0.000 0.269 87 L C -0.065 176.691 176.870 -0.190 0.000 1.005 87 L CA -0.850 53.849 54.840 -0.235 0.000 0.819 87 L CB 2.371 44.326 42.059 -0.175 0.000 1.311 87 L HN 0.443 nan 8.230 nan 0.000 0.423 88 C N 1.980 121.106 119.300 -0.290 0.000 2.505 88 C HA 0.526 4.986 4.460 0.000 0.000 0.342 88 C C 0.022 174.794 174.990 -0.363 0.000 1.121 88 C CA -0.413 58.517 59.018 -0.147 0.000 1.306 88 C CB 0.439 28.246 27.740 0.112 0.000 1.897 88 C HN 0.788 nan 8.230 nan 0.000 0.446 89 F N 3.154 123.162 119.950 0.098 0.000 2.682 89 F HA 0.452 4.979 4.527 0.000 0.000 0.308 89 F C 0.858 176.690 175.800 0.053 0.000 1.093 89 F CA 0.018 58.061 58.000 0.071 0.000 1.244 89 F CB 0.163 39.200 39.000 0.062 0.000 1.052 89 F HN 0.596 nan 8.300 nan 0.000 0.573 90 K N 0.686 121.184 120.400 0.164 0.000 2.575 90 K HA 0.535 4.855 4.320 0.000 0.000 0.271 90 K C -0.919 175.724 176.600 0.071 0.000 1.013 90 K CA -0.451 55.901 56.287 0.110 0.000 0.939 90 K CB 0.957 33.524 32.500 0.111 0.000 1.328 90 K HN -0.064 nan 8.250 nan 0.000 0.450 91 A N 2.177 125.023 122.820 0.043 0.000 2.584 91 A HA 0.390 4.710 4.320 0.000 0.000 0.239 91 A C 1.295 178.898 177.584 0.031 0.000 1.043 91 A CA 1.684 53.733 52.037 0.020 0.000 0.756 91 A CB -0.577 18.427 19.000 0.007 0.000 0.963 91 A HN 1.534 nan 8.150 nan 0.000 0.511 92 G N 1.191 110.009 108.800 0.030 0.000 2.195 92 G HA2 -0.037 3.923 3.960 0.000 0.000 0.224 92 G HA3 -0.037 3.923 3.960 0.000 0.000 0.224 92 G C 0.489 175.425 174.900 0.061 0.000 0.990 92 G CA 0.792 45.916 45.100 0.041 0.000 0.639 92 G HN 2.432 nan 8.290 nan 0.000 0.514 93 T N -2.860 111.738 114.554 0.072 0.000 2.887 93 T HA 0.819 5.169 4.350 0.000 0.000 0.292 93 T C -0.872 173.888 174.700 0.100 0.000 1.087 93 T CA -0.238 61.918 62.100 0.093 0.000 1.009 93 T CB 2.798 71.725 68.868 0.098 0.000 1.203 93 T HN 1.588 nan 8.240 nan 0.000 0.518 94 V N 0.439 120.404 119.914 0.085 0.000 2.808 94 V HA 0.732 4.852 4.120 0.000 0.000 0.308 94 V C -1.201 174.893 176.094 -0.000 0.000 1.099 94 V CA -0.397 61.905 62.300 0.003 0.000 0.920 94 V CB 2.346 34.073 31.823 -0.159 0.000 1.014 94 V HN 1.186 nan 8.190 nan 0.000 0.425 95 S N 4.678 120.382 115.700 0.005 0.000 2.473 95 S HA 0.437 4.907 4.470 0.000 0.000 0.307 95 S C -0.448 174.229 174.600 0.128 0.000 1.094 95 S CA -0.371 57.917 58.200 0.147 0.000 1.070 95 S CB 1.340 64.745 63.200 0.343 0.000 1.019 95 S HN 1.079 nan 8.310 nan 0.000 0.480 96 C N 5.806 125.270 119.300 0.274 0.000 2.644 96 C HA 0.243 4.703 4.460 0.000 0.000 0.417 96 C C 1.975 177.091 174.990 0.210 0.000 1.304 96 C CA -0.593 58.625 59.018 0.334 0.000 2.035 96 C CB -0.650 27.329 27.740 0.398 0.000 2.673 96 C HN 1.062 nan 8.230 nan 0.000 0.602 97 W N 4.481 125.946 121.300 0.274 0.000 2.595 97 W HA -0.039 4.621 4.660 0.000 0.000 0.257 97 W C 1.387 178.033 176.519 0.212 0.000 1.267 97 W CA 0.323 57.782 57.345 0.190 0.000 1.300 97 W CB -1.165 28.352 29.460 0.095 0.000 1.120 97 W HN 0.805 nan 8.180 nan 0.000 0.618 98 Y N 2.159 122.096 120.300 -0.604 0.000 2.138 98 Y HA -0.085 4.465 4.550 0.000 0.000 0.286 98 Y C 1.500 177.116 175.900 -0.474 0.000 1.115 98 Y CA 1.675 59.391 58.100 -0.639 0.000 1.105 98 Y CB -0.951 36.880 38.460 -1.048 0.000 1.004 98 Y HN -0.016 nan 8.280 nan 0.000 0.494 99 H N -1.418 117.652 119.070 -0.001 0.000 2.785 99 H HA 0.366 4.922 4.556 0.000 0.000 0.268 99 H C 1.320 176.762 175.328 0.190 0.000 1.153 99 H CA 0.290 56.359 56.048 0.036 0.000 1.111 99 H CB 0.378 30.108 29.762 -0.054 0.000 1.633 99 H HN 0.406 nan 8.280 nan 0.000 0.576 100 G N 0.174 109.148 108.800 0.289 0.000 2.155 100 G HA2 -0.297 3.663 3.960 0.000 0.000 0.257 100 G HA3 -0.297 3.663 3.960 0.000 0.000 0.257 100 G C -0.339 174.769 174.900 0.347 0.000 0.983 100 G CA -0.179 45.100 45.100 0.298 0.000 0.676 100 G HN 0.240 nan 8.290 nan 0.000 0.528 101 W N 1.163 122.506 121.300 0.072 0.000 2.322 101 W HA 0.507 5.167 4.660 0.000 0.000 0.328 101 W C 0.793 177.266 176.519 -0.077 0.000 1.395 101 W CA 0.436 57.743 57.345 -0.063 0.000 1.267 101 W CB 0.287 29.724 29.460 -0.039 0.000 1.259 101 W HN 0.070 nan 8.180 nan 0.000 0.560 102 T N 4.836 119.346 114.554 -0.073 0.000 2.797 102 T HA 0.484 4.834 4.350 0.000 0.000 0.279 102 T C -1.088 173.487 174.700 -0.208 0.000 0.991 102 T CA -0.447 61.638 62.100 -0.025 0.000 0.979 102 T CB 0.783 69.676 68.868 0.042 0.000 0.943 102 T HN 0.017 nan 8.240 nan 0.000 0.444 103 Y N 0.624 120.947 120.300 0.038 0.000 2.509 103 Y HA 0.442 4.992 4.550 0.000 0.000 0.341 103 Y C 0.358 176.274 175.900 0.026 0.000 1.038 103 Y CA -1.511 56.613 58.100 0.040 0.000 1.089 103 Y CB 0.995 39.493 38.460 0.065 0.000 1.241 103 Y HN 0.488 nan 8.280 nan 0.000 0.468 104 D N 1.967 122.481 120.400 0.190 0.000 2.295 104 D HA 0.140 4.780 4.640 0.000 0.000 0.248 104 D C 0.658 177.033 176.300 0.126 0.000 1.154 104 D CA 0.139 54.211 54.000 0.119 0.000 0.857 104 D CB 1.209 42.057 40.800 0.080 0.000 1.117 104 D HN 0.677 nan 8.370 nan 0.000 0.468 105 L N 2.905 124.188 121.223 0.101 0.000 2.275 105 L HA -0.116 4.224 4.340 0.000 0.000 0.215 105 L C 1.538 178.458 176.870 0.083 0.000 1.119 105 L CA 0.623 55.520 54.840 0.094 0.000 0.790 105 L CB -0.045 42.063 42.059 0.083 0.000 0.919 105 L HN 0.380 nan 8.230 nan 0.000 0.443 106 D N 0.265 120.706 120.400 0.069 0.000 2.194 106 D HA -0.121 4.519 4.640 0.000 0.000 0.204 106 D C 1.033 177.364 176.300 0.051 0.000 0.964 106 D CA 1.391 55.425 54.000 0.056 0.000 0.846 106 D CB 0.094 40.920 40.800 0.043 0.000 0.962 106 D HN 0.569 nan 8.370 nan 0.000 0.490 107 D N -2.400 118.035 120.400 0.059 0.000 2.525 107 D HA 0.174 4.814 4.640 0.000 0.000 0.231 107 D C 1.400 177.742 176.300 0.069 0.000 1.216 107 D CA 0.398 54.427 54.000 0.050 0.000 0.813 107 D CB 0.002 40.826 40.800 0.040 0.000 1.108 107 D HN 0.062 nan 8.370 nan 0.000 0.524 108 G N 0.799 109.661 108.800 0.103 0.000 2.166 108 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 108 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 108 G C 0.217 175.267 174.900 0.251 0.000 0.986 108 G CA 0.047 45.238 45.100 0.150 0.000 0.683 108 G HN 0.337 nan 8.290 nan 0.000 0.527 109 R N -0.617 119.995 120.500 0.188 0.000 2.490 109 R HA 0.377 4.717 4.340 0.000 0.000 0.278 109 R C 0.334 176.710 176.300 0.126 0.000 1.069 109 R CA -0.890 55.301 56.100 0.151 0.000 1.080 109 R CB 0.995 31.332 30.300 0.062 0.000 1.030 109 R HN 0.284 nan 8.270 nan 0.000 0.491 110 L N 4.427 125.647 121.223 -0.004 0.000 2.407 110 L HA 0.019 4.359 4.340 0.000 0.000 0.282 110 L C 0.976 177.709 176.870 -0.228 0.000 1.110 110 L CA 0.316 54.974 54.840 -0.302 0.000 0.863 110 L CB 0.734 42.553 42.059 -0.399 0.000 1.207 110 L HN 0.542 nan 8.230 nan 0.000 0.454 111 V N 0.481 120.280 119.914 -0.192 0.000 3.650 111 V HA 0.458 4.578 4.120 0.000 0.000 0.271 111 V C 0.375 176.376 176.094 -0.155 0.000 1.281 111 V CA 0.320 62.542 62.300 -0.129 0.000 1.120 111 V CB -0.205 31.585 31.823 -0.056 0.000 0.856 111 V HN 0.798 nan 8.190 nan 0.000 0.443 112 D N -1.456 118.811 120.400 -0.222 0.000 2.807 112 D HA 0.407 5.047 4.640 0.000 0.000 0.279 112 D C -1.815 174.326 176.300 -0.265 0.000 1.247 112 D CA -0.147 53.730 54.000 -0.205 0.000 0.749 112 D CB 2.539 43.272 40.800 -0.111 0.000 1.264 112 D HN -0.085 nan 8.370 nan 0.000 0.421 113 V N 3.022 122.799 119.914 -0.228 0.000 2.462 113 V HA 0.212 4.332 4.120 0.000 0.000 0.288 113 V C 1.494 177.542 176.094 -0.078 0.000 1.020 113 V CA -0.503 61.677 62.300 -0.199 0.000 0.857 113 V CB 1.390 33.005 31.823 -0.347 0.000 1.013 113 V HN 0.559 nan 8.190 nan 0.000 0.431 114 L N 2.588 123.805 121.223 -0.010 0.000 2.127 114 L HA -0.131 4.209 4.340 0.000 0.000 0.211 114 L C 2.469 179.333 176.870 -0.009 0.000 1.089 114 L CA 2.127 56.953 54.840 -0.023 0.000 0.757 114 L CB -0.455 41.589 42.059 -0.024 0.000 0.899 114 L HN 0.890 nan 8.230 nan 0.000 0.434 115 T N -5.652 108.926 114.554 0.039 0.000 3.100 115 T HA 0.017 4.367 4.350 0.000 0.000 0.253 115 T C 0.901 175.611 174.700 0.016 0.000 1.118 115 T CA 0.377 62.504 62.100 0.046 0.000 1.058 115 T CB 0.261 69.194 68.868 0.109 0.000 0.953 115 T HN 0.124 nan 8.240 nan 0.000 0.515 116 S N 2.785 118.473 115.700 -0.020 0.000 2.680 116 S HA 0.354 4.824 4.470 0.000 0.000 0.140 116 S C -3.050 171.501 174.600 -0.082 0.000 1.357 116 S CA -1.138 57.034 58.200 -0.047 0.000 1.201 116 S CB 0.708 63.877 63.200 -0.052 0.000 1.547 116 S HN 0.172 nan 8.310 nan 0.000 0.411 117 P HA 0.233 nan 4.420 nan 0.000 0.265 117 P C 1.003 178.253 177.300 -0.083 0.000 1.193 117 P CA 1.381 64.434 63.100 -0.079 0.000 0.765 117 P CB 0.420 32.084 31.700 -0.060 0.000 0.823 118 G N 1.567 110.308 108.800 -0.097 0.000 2.148 118 G HA2 -0.273 3.687 3.960 0.000 0.000 0.254 118 G HA3 -0.273 3.687 3.960 0.000 0.000 0.254 118 G C 0.438 175.272 174.900 -0.109 0.000 0.981 118 G CA 0.297 45.341 45.100 -0.093 0.000 0.670 118 G HN 0.818 nan 8.290 nan 0.000 0.528 119 S N 1.079 116.694 115.700 -0.141 0.000 2.558 119 S HA 0.354 4.824 4.470 0.000 0.000 0.288 119 S C 0.341 174.841 174.600 -0.167 0.000 1.318 119 S CA -0.063 58.041 58.200 -0.160 0.000 1.056 119 S CB 0.984 64.046 63.200 -0.229 0.000 0.853 119 S HN 0.265 nan 8.310 nan 0.000 0.505 120 P HA -0.056 nan 4.420 nan 0.000 0.226 120 P C 1.357 178.569 177.300 -0.146 0.000 1.153 120 P CA 0.957 63.986 63.100 -0.118 0.000 0.777 120 P CB -0.345 31.305 31.700 -0.082 0.000 0.794 121 V N -3.211 116.577 119.914 -0.210 0.000 3.041 121 V HA 0.018 4.138 4.120 0.000 0.000 0.260 121 V C 1.385 177.298 176.094 -0.301 0.000 1.105 121 V CA 0.189 62.337 62.300 -0.253 0.000 1.125 121 V CB -1.380 30.227 31.823 -0.361 0.000 0.730 121 V HN -0.133 nan 8.190 nan 0.000 0.479 122 I N 2.545 122.930 120.570 -0.308 0.000 2.668 122 I HA 0.388 4.558 4.170 0.000 0.000 0.285 122 I C 1.614 177.623 176.117 -0.180 0.000 1.168 122 I CA 1.400 62.531 61.300 -0.281 0.000 1.424 122 I CB 0.128 37.983 38.000 -0.242 0.000 1.377 122 I HN 0.485 nan 8.210 nan 0.000 0.560 123 G N 5.086 113.793 108.800 -0.156 0.000 2.225 123 G HA2 -0.257 3.703 3.960 0.000 0.000 0.254 123 G HA3 -0.257 3.703 3.960 0.000 0.000 0.254 123 G C 0.942 175.801 174.900 -0.069 0.000 0.988 123 G CA -0.096 44.948 45.100 -0.093 0.000 0.625 123 G HN 0.564 nan 8.290 nan 0.000 0.527 124 K N -0.217 120.132 120.400 -0.086 0.000 2.358 124 K HA 0.435 4.755 4.320 0.000 0.000 0.200 124 K C 0.793 177.381 176.600 -0.020 0.000 1.030 124 K CA 0.249 56.506 56.287 -0.050 0.000 1.097 124 K CB 1.004 33.469 32.500 -0.057 0.000 0.862 124 K HN 0.452 nan 8.250 nan 0.000 0.534 125 I N 0.086 120.640 120.570 -0.027 0.000 2.740 125 I HA 0.572 4.742 4.170 0.000 0.000 0.303 125 I C 0.239 176.425 176.117 0.115 0.000 1.044 125 I CA -0.874 60.462 61.300 0.060 0.000 1.064 125 I CB 1.678 39.730 38.000 0.085 0.000 1.249 125 I HN 0.005 nan 8.210 nan 0.000 0.433 126 G N 4.326 113.242 108.800 0.193 0.000 2.703 126 G HA2 0.698 4.658 3.960 0.000 0.000 0.294 126 G HA3 0.698 4.658 3.960 0.000 0.000 0.294 126 G C -1.419 173.613 174.900 0.219 0.000 1.451 126 G CA -0.567 44.672 45.100 0.231 0.000 0.869 126 G HN 0.660 nan 8.290 nan 0.000 0.516 127 I N -1.972 118.716 120.570 0.197 0.000 3.067 127 I HA 0.837 5.007 4.170 0.000 0.000 0.312 127 I C -0.272 175.854 176.117 0.016 0.000 1.073 127 I CA -1.541 59.808 61.300 0.081 0.000 1.016 127 I CB 2.264 40.264 38.000 0.001 0.000 1.227 127 I HN 0.412 nan 8.210 nan 0.000 0.456 128 K N 2.964 123.336 120.400 -0.047 0.000 2.401 128 K HA 0.406 4.726 4.320 0.000 0.000 0.278 128 K C -0.856 175.616 176.600 -0.213 0.000 1.018 128 K CA -0.092 56.086 56.287 -0.181 0.000 0.981 128 K CB 0.599 32.922 32.500 -0.296 0.000 0.933 128 K HN 0.622 nan 8.250 nan 0.000 0.477 129 V N 1.903 121.666 119.914 -0.251 0.000 2.769 129 V HA 0.612 4.732 4.120 0.000 0.000 0.312 129 V C -1.191 174.760 176.094 -0.238 0.000 1.061 129 V CA -1.021 61.218 62.300 -0.103 0.000 0.931 129 V CB 1.101 32.933 31.823 0.015 0.000 1.010 129 V HN 0.635 nan 8.190 nan 0.000 0.433 130 Y N 1.943 122.278 120.300 0.059 0.000 2.429 130 Y HA 0.718 5.268 4.550 0.000 0.000 0.342 130 Y C -2.432 173.518 175.900 0.084 0.000 1.004 130 Y CA -2.916 55.220 58.100 0.059 0.000 1.075 130 Y CB 1.530 40.024 38.460 0.056 0.000 1.214 130 Y HN 0.462 nan 8.280 nan 0.000 0.455 131 P HA 0.174 nan 4.420 nan 0.000 0.271 131 P C -1.035 176.502 177.300 0.394 0.000 1.216 131 P CA -0.020 63.206 63.100 0.211 0.000 0.771 131 P CB 0.769 32.496 31.700 0.045 0.000 0.864 132 V N 3.665 123.814 119.914 0.392 0.000 2.735 132 V HA 0.525 4.645 4.120 0.000 0.000 0.310 132 V C -0.336 175.910 176.094 0.254 0.000 1.061 132 V CA -0.429 62.103 62.300 0.386 0.000 0.913 132 V CB 1.920 33.868 31.823 0.209 0.000 1.005 132 V HN 0.487 nan 8.190 nan 0.000 0.428 133 Q N 2.485 122.357 119.800 0.120 0.000 2.263 133 Q HA 0.624 4.964 4.340 0.000 0.000 0.266 133 Q C -2.080 173.906 176.000 -0.022 0.000 1.002 133 Q CA -0.410 55.332 55.803 -0.101 0.000 0.790 133 Q CB 2.400 30.835 28.738 -0.505 0.000 1.272 133 Q HN 0.568 nan 8.270 nan 0.000 0.435 134 V N 2.483 122.388 119.914 -0.016 0.000 2.407 134 V HA 0.878 4.998 4.120 0.000 0.000 0.278 134 V C -0.372 175.734 176.094 0.019 0.000 1.037 134 V CA -0.197 62.102 62.300 -0.001 0.000 0.900 134 V CB 1.079 32.890 31.823 -0.019 0.000 0.983 134 V HN 0.806 nan 8.190 nan 0.000 0.459 135 A N 3.940 126.820 122.820 0.101 0.000 2.488 135 A HA 0.683 5.003 4.320 0.000 0.000 0.298 135 A C -0.113 177.555 177.584 0.140 0.000 1.044 135 A CA -0.470 51.631 52.037 0.107 0.000 0.693 135 A CB 1.611 20.670 19.000 0.098 0.000 1.272 135 A HN 0.742 nan 8.150 nan 0.000 0.402 136 Q N 0.653 120.461 119.800 0.013 0.000 2.453 136 Q HA -0.252 4.088 4.340 0.000 0.000 0.294 136 Q C 1.065 176.989 176.000 -0.126 0.000 1.295 136 Q CA 1.957 57.698 55.803 -0.103 0.000 0.853 136 Q CB -2.080 26.544 28.738 -0.190 0.000 1.193 136 Q HN 2.600 nan 8.270 nan 0.000 0.461 137 G N -2.135 106.598 108.800 -0.112 0.000 2.168 137 G HA2 -0.336 3.624 3.960 0.000 0.000 0.263 137 G HA3 -0.336 3.624 3.960 0.000 0.000 0.263 137 G C 0.201 175.036 174.900 -0.109 0.000 0.977 137 G CA 0.344 45.351 45.100 -0.156 0.000 0.659 137 G HN 0.413 nan 8.290 nan 0.000 0.533 138 V N 0.718 120.541 119.914 -0.152 0.000 2.459 138 V HA 0.559 4.679 4.120 0.000 0.000 0.295 138 V C 0.620 176.365 176.094 -0.581 0.000 1.029 138 V CA -0.872 61.149 62.300 -0.466 0.000 0.874 138 V CB 2.015 33.424 31.823 -0.691 0.000 0.985 138 V HN 0.200 nan 8.190 nan 0.000 0.438 139 V N 5.775 125.337 119.914 -0.588 0.000 2.389 139 V HA 0.349 4.469 4.120 0.000 0.000 0.264 139 V C -0.342 175.417 176.094 -0.559 0.000 1.049 139 V CA -0.053 62.010 62.300 -0.395 0.000 0.932 139 V CB 0.160 31.854 31.823 -0.215 0.000 1.011 139 V HN 0.595 nan 8.190 nan 0.000 0.475 140 F N 3.870 123.731 119.950 -0.149 0.000 2.421 140 F HA 0.647 5.174 4.527 0.000 0.000 0.337 140 F C 0.181 176.117 175.800 0.227 0.000 1.105 140 F CA -0.631 57.332 58.000 -0.062 0.000 1.049 140 F CB 1.858 40.746 39.000 -0.185 0.000 1.139 140 F HN 0.157 nan 8.300 nan 0.000 0.479 141 V N 3.803 123.999 119.914 0.469 0.000 2.540 141 V HA 0.277 4.397 4.120 0.000 0.000 0.302 141 V C -0.904 175.373 176.094 0.305 0.000 1.035 141 V CA -1.009 61.525 62.300 0.390 0.000 0.873 141 V CB 1.880 33.756 31.823 0.088 0.000 0.992 141 V HN 0.521 nan 8.190 nan 0.000 0.428 142 F N 6.025 125.862 119.950 -0.189 0.000 2.413 142 F HA 0.529 5.056 4.527 0.000 0.000 0.359 142 F C -0.065 175.619 175.800 -0.193 0.000 1.122 142 F CA -0.597 57.005 58.000 -0.664 0.000 1.160 142 F CB 0.437 38.594 39.000 -1.404 0.000 1.146 142 F HN 0.236 nan 8.300 nan 0.000 0.514 143 I N 5.836 126.050 120.570 -0.593 0.000 2.321 143 I HA 0.663 4.833 4.170 0.000 0.000 0.291 143 I C 0.424 176.237 176.117 -0.505 0.000 0.998 143 I CA -0.293 60.834 61.300 -0.288 0.000 1.227 143 I CB 0.446 38.371 38.000 -0.125 0.000 1.368 143 I HN 0.729 nan 8.210 nan 0.000 0.466 144 G N 5.340 114.003 108.800 -0.229 0.000 2.353 144 G HA2 0.053 4.013 3.960 0.000 0.000 0.308 144 G HA3 0.053 4.013 3.960 0.000 0.000 0.308 144 G C -0.453 174.435 174.900 -0.021 0.000 1.418 144 G CA -0.226 44.775 45.100 -0.165 0.000 0.966 144 G HN 0.614 nan 8.290 nan 0.000 0.638 145 D N -0.849 119.555 120.400 0.007 0.000 2.350 145 D HA 0.145 4.785 4.640 0.000 0.000 0.213 145 D C 0.659 176.984 176.300 0.041 0.000 1.031 145 D CA 0.602 54.611 54.000 0.015 0.000 0.861 145 D CB 0.436 41.238 40.800 0.003 0.000 0.926 145 D HN 0.601 nan 8.370 nan 0.000 0.520 146 E N 0.628 120.886 120.200 0.096 0.000 2.312 146 E HA 0.204 4.554 4.350 0.000 0.000 0.259 146 E C -0.143 176.483 176.600 0.043 0.000 1.122 146 E CA -0.610 55.838 56.400 0.079 0.000 0.922 146 E CB 0.969 30.729 29.700 0.099 0.000 1.109 146 E HN 0.239 nan 8.360 nan 0.000 0.442 147 E N 2.119 122.267 120.200 -0.085 0.000 2.390 147 E HA 0.112 4.462 4.350 0.000 0.000 0.261 147 E C -2.047 174.204 176.600 -0.581 0.000 1.076 147 E CA -1.551 54.708 56.400 -0.235 0.000 0.905 147 E CB 0.225 29.829 29.700 -0.161 0.000 0.984 147 E HN 0.262 nan 8.360 nan 0.000 0.427 148 P HA 0.018 nan 4.420 nan 0.000 0.274 148 P C -0.817 176.020 177.300 -0.772 0.000 1.231 148 P CA 0.092 62.137 63.100 -1.758 0.000 0.790 148 P CB 0.768 31.508 31.700 -1.600 0.000 0.951 149 H N 0.074 118.853 119.070 -0.484 0.000 2.748 149 H HA 0.613 5.169 4.556 0.000 0.000 0.315 149 H C -0.213 175.158 175.328 0.072 0.000 1.429 149 H CA -1.236 54.718 56.048 -0.157 0.000 1.444 149 H CB 0.196 29.849 29.762 -0.180 0.000 1.827 149 H HN 0.489 nan 8.280 nan 0.000 0.754 150 A N 1.301 124.242 122.820 0.203 0.000 2.524 150 A HA 0.038 4.358 4.320 0.000 0.000 0.250 150 A C 1.401 179.041 177.584 0.094 0.000 1.078 150 A CA -0.327 51.767 52.037 0.094 0.000 0.761 150 A CB -0.249 18.770 19.000 0.032 0.000 1.012 150 A HN 0.671 nan 8.150 nan 0.000 0.500 151 L N 3.943 125.019 121.223 -0.246 0.000 2.129 151 L HA -0.204 4.136 4.340 0.000 0.000 0.212 151 L C 2.565 179.230 176.870 -0.341 0.000 1.087 151 L CA 3.028 57.485 54.840 -0.640 0.000 0.757 151 L CB -0.777 40.647 42.059 -1.059 0.000 0.896 151 L HN 0.872 nan 8.230 nan 0.000 0.434 152 S N -1.274 114.292 115.700 -0.224 0.000 2.440 152 S HA -0.206 4.264 4.470 0.000 0.000 0.238 152 S C 1.622 176.180 174.600 -0.070 0.000 1.010 152 S CA 1.250 59.353 58.200 -0.161 0.000 0.972 152 S CB -0.796 62.340 63.200 -0.107 0.000 0.774 152 S HN 0.724 nan 8.310 nan 0.000 0.501 153 E N 1.007 121.214 120.200 0.012 0.000 2.347 153 E HA -0.031 4.319 4.350 0.000 0.000 0.196 153 E C 0.324 176.983 176.600 0.099 0.000 1.008 153 E CA 0.774 57.213 56.400 0.064 0.000 0.852 153 E CB -0.095 29.517 29.700 -0.147 0.000 0.783 153 E HN 0.584 nan 8.360 nan 0.000 0.505 154 D N 0.415 120.859 120.400 0.073 0.000 2.463 154 D HA 0.213 4.853 4.640 0.000 0.000 0.224 154 D C -0.187 176.076 176.300 -0.062 0.000 1.174 154 D CA 0.194 54.248 54.000 0.090 0.000 0.829 154 D CB 0.600 41.512 40.800 0.186 0.000 0.993 154 D HN 0.054 nan 8.370 nan 0.000 0.497 155 L N 0.337 121.473 121.223 -0.144 0.000 2.409 155 L HA 0.421 4.761 4.340 0.000 0.000 0.262 155 L C -2.558 174.120 176.870 -0.319 0.000 0.992 155 L CA -2.157 52.501 54.840 -0.304 0.000 0.817 155 L CB 2.846 44.595 42.059 -0.515 0.000 1.350 155 L HN -0.355 nan 8.230 nan 0.000 0.411 156 P HA 0.161 nan 4.420 nan 0.000 0.272 156 P C -2.535 174.422 177.300 -0.572 0.000 1.223 156 P CA -1.017 61.622 63.100 -0.769 0.000 0.784 156 P CB -0.021 31.491 31.700 -0.314 0.000 0.923 157 P HA 0.064 nan 4.420 nan 0.000 0.266 157 P C 1.003 178.203 177.300 -0.168 0.000 1.195 157 P CA 1.232 64.072 63.100 -0.432 0.000 0.768 157 P CB 0.143 31.539 31.700 -0.507 0.000 0.838 158 G N 1.904 110.652 108.800 -0.086 0.000 2.268 158 G HA2 -0.374 3.586 3.960 0.000 0.000 0.240 158 G HA3 -0.374 3.586 3.960 0.000 0.000 0.240 158 G C 0.925 175.842 174.900 0.029 0.000 1.010 158 G CA 0.221 45.324 45.100 0.005 0.000 0.618 158 G HN 0.501 nan 8.290 nan 0.000 0.516 159 F N 1.369 121.193 119.950 -0.210 0.000 2.161 159 F HA 0.173 4.700 4.527 0.000 0.000 0.300 159 F C 2.211 177.865 175.800 -0.244 0.000 1.089 159 F CA 2.227 59.964 58.000 -0.438 0.000 1.282 159 F CB -0.056 38.558 39.000 -0.644 0.000 1.010 159 F HN 0.200 nan 8.300 nan 0.000 0.485 160 L N -0.132 121.099 121.223 0.014 0.000 2.611 160 L HA 0.065 4.405 4.340 0.000 0.000 0.229 160 L C -0.198 176.628 176.870 -0.074 0.000 1.137 160 L CA -0.338 54.486 54.840 -0.028 0.000 0.901 160 L CB -0.756 41.294 42.059 -0.015 0.000 1.098 160 L HN -0.144 nan 8.230 nan 0.000 0.456 161 D N 1.844 122.196 120.400 -0.081 0.000 2.581 161 D HA -0.116 4.524 4.640 0.000 0.000 0.238 161 D C 1.420 177.680 176.300 -0.066 0.000 1.145 161 D CA 0.383 54.345 54.000 -0.064 0.000 0.866 161 D CB 0.874 41.641 40.800 -0.055 0.000 1.151 161 D HN 0.432 nan 8.370 nan 0.000 0.500 162 E N 1.835 122.006 120.200 -0.047 0.000 2.204 162 E HA -0.204 4.146 4.350 0.000 0.000 0.194 162 E C 0.457 177.041 176.600 -0.026 0.000 0.989 162 E CA 0.692 57.071 56.400 -0.036 0.000 0.824 162 E CB 0.019 29.703 29.700 -0.027 0.000 0.756 162 E HN 0.380 nan 8.360 nan 0.000 0.477 163 D N 1.798 122.181 120.400 -0.029 0.000 2.538 163 D HA -0.013 4.628 4.640 0.000 0.000 0.234 163 D C 0.050 176.331 176.300 -0.032 0.000 1.191 163 D CA 0.177 54.163 54.000 -0.024 0.000 0.828 163 D CB -0.030 40.755 40.800 -0.024 0.000 0.981 163 D HN 0.200 nan 8.370 nan 0.000 0.490 164 T N -3.729 110.805 114.554 -0.034 0.000 2.812 164 T HA 0.531 4.881 4.350 0.000 0.000 0.294 164 T C -1.280 173.429 174.700 0.014 0.000 1.159 164 T CA -0.892 61.181 62.100 -0.046 0.000 1.008 164 T CB 2.492 71.305 68.868 -0.092 0.000 1.289 164 T HN 0.156 nan 8.240 nan 0.000 0.514 165 H N -0.971 118.043 119.070 -0.092 0.000 2.806 165 H HA 0.743 5.299 4.556 0.000 0.000 0.367 165 H C -1.794 173.573 175.328 0.065 0.000 1.136 165 H CA -0.730 55.321 56.048 0.004 0.000 1.178 165 H CB 1.303 31.134 29.762 0.115 0.000 1.718 165 H HN 0.589 nan 8.280 nan 0.000 0.540 166 L N 4.423 125.446 121.223 -0.333 0.000 2.362 166 L HA 0.551 4.891 4.340 0.000 0.000 0.271 166 L C -1.124 175.635 176.870 -0.185 0.000 1.002 166 L CA -0.385 54.385 54.840 -0.118 0.000 0.818 166 L CB 1.837 43.747 42.059 -0.249 0.000 1.298 166 L HN 0.503 nan 8.230 nan 0.000 0.420 167 L N 1.521 122.634 121.223 -0.183 0.000 2.455 167 L HA 0.951 5.291 4.340 0.000 0.000 0.264 167 L C -0.106 176.408 176.870 -0.592 0.000 0.968 167 L CA -0.388 54.036 54.840 -0.693 0.000 0.827 167 L CB 2.217 43.376 42.059 -1.500 0.000 1.317 167 L HN 0.730 nan 8.230 nan 0.000 0.407 168 G N 2.082 110.516 108.800 -0.610 0.000 2.600 168 G HA2 0.756 4.716 3.960 0.000 0.000 0.293 168 G HA3 0.756 4.716 3.960 0.000 0.000 0.293 168 G C -1.702 172.850 174.900 -0.579 0.000 1.408 168 G CA -0.544 44.433 45.100 -0.204 0.000 0.782 168 G HN 0.688 nan 8.290 nan 0.000 0.482 169 I N -2.476 118.024 120.570 -0.116 0.000 3.174 169 I HA 0.950 5.120 4.170 0.000 0.000 0.313 169 I C -0.787 175.384 176.117 0.090 0.000 1.155 169 I CA -1.532 59.701 61.300 -0.111 0.000 0.977 169 I CB 2.694 40.641 38.000 -0.089 0.000 1.248 169 I HN 0.834 nan 8.210 nan 0.000 0.453 170 R N 2.111 122.598 120.500 -0.021 0.000 2.740 170 R HA 0.827 5.167 4.340 0.000 0.000 0.273 170 R C -1.466 174.714 176.300 -0.200 0.000 0.998 170 R CA -0.935 54.957 56.100 -0.348 0.000 0.900 170 R CB 2.429 32.198 30.300 -0.886 0.000 1.223 170 R HN 0.999 nan 8.270 nan 0.000 0.466 171 R N 0.323 120.722 120.500 -0.168 0.000 2.734 171 R HA 0.394 4.734 4.340 0.000 0.000 0.271 171 R C -1.496 174.799 176.300 -0.008 0.000 1.021 171 R CA -0.908 55.173 56.100 -0.032 0.000 0.893 171 R CB 1.912 32.253 30.300 0.068 0.000 1.244 171 R HN 0.548 nan 8.270 nan 0.000 0.464 172 T N 1.441 115.996 114.554 0.001 0.000 2.845 172 T HA 0.421 4.771 4.350 0.000 0.000 0.288 172 T C -0.502 174.179 174.700 -0.033 0.000 0.980 172 T CA -0.392 61.697 62.100 -0.018 0.000 1.071 172 T CB 1.282 70.149 68.868 -0.003 0.000 0.941 172 T HN 0.305 nan 8.240 nan 0.000 0.487 173 V N 3.974 123.791 119.914 -0.163 0.000 2.540 173 V HA 0.280 4.400 4.120 0.000 0.000 0.302 173 V C -0.005 176.022 176.094 -0.111 0.000 1.035 173 V CA -0.955 61.231 62.300 -0.189 0.000 0.873 173 V CB 2.012 33.568 31.823 -0.446 0.000 0.992 173 V HN 0.729 nan 8.190 nan 0.000 0.428 174 Q N 3.333 123.143 119.800 0.016 0.000 3.254 174 Q HA 0.295 4.635 4.340 0.000 0.000 0.315 174 Q C 0.215 176.289 176.000 0.123 0.000 1.405 174 Q CA 0.019 55.864 55.803 0.071 0.000 0.966 174 Q CB 0.392 29.174 28.738 0.074 0.000 1.706 174 Q HN 0.880 nan 8.270 nan 0.000 0.525 175 S N -0.724 115.093 115.700 0.195 0.000 2.565 175 S HA 0.307 4.777 4.470 0.000 0.000 0.269 175 S C -0.552 174.252 174.600 0.339 0.000 1.153 175 S CA -1.036 57.305 58.200 0.235 0.000 0.835 175 S CB 1.636 64.964 63.200 0.214 0.000 1.122 175 S HN 0.386 nan 8.310 nan 0.000 0.462 176 N N 1.522 120.343 118.700 0.202 0.000 2.441 176 N HA -0.031 4.709 4.740 0.000 0.000 0.251 176 N C 1.587 177.130 175.510 0.054 0.000 1.242 176 N CA 0.362 53.518 53.050 0.177 0.000 0.898 176 N CB 0.420 38.967 38.487 0.099 0.000 1.100 176 N HN 0.947 nan 8.380 nan 0.000 0.443 177 W N 5.273 126.550 121.300 -0.038 0.000 2.350 177 W HA -0.146 4.514 4.660 0.000 0.000 0.289 177 W C 1.142 177.499 176.519 -0.270 0.000 1.215 177 W CA 0.348 57.538 57.345 -0.258 0.000 1.236 177 W CB -0.730 28.707 29.460 -0.038 0.000 1.130 177 W HN 0.591 nan 8.180 nan 0.000 0.541 178 R N 0.796 120.571 120.500 -1.208 0.000 2.115 178 R HA -0.039 4.301 4.340 0.000 0.000 0.230 178 R C 2.524 178.543 176.300 -0.469 0.000 1.111 178 R CA 1.695 57.184 56.100 -1.018 0.000 0.976 178 R CB -0.557 29.162 30.300 -0.968 0.000 0.870 178 R HN 0.246 nan 8.270 nan 0.000 0.445 179 L N -0.598 120.389 121.223 -0.393 0.000 2.275 179 L HA -0.042 4.298 4.340 0.000 0.000 0.215 179 L C 2.373 179.021 176.870 -0.371 0.000 1.119 179 L CA 1.051 55.679 54.840 -0.354 0.000 0.790 179 L CB -0.540 41.361 42.059 -0.262 0.000 0.919 179 L HN 0.361 nan 8.230 nan 0.000 0.443 180 G N -0.306 108.196 108.800 -0.497 0.000 2.394 180 G HA2 -0.135 3.825 3.960 0.000 0.000 0.214 180 G HA3 -0.135 3.825 3.960 0.000 0.000 0.214 180 G C 1.587 175.842 174.900 -1.076 0.000 1.176 180 G CA 0.611 45.373 45.100 -0.563 0.000 0.786 180 G HN 0.132 nan 8.290 nan 0.000 0.533 181 V N 1.097 120.314 119.914 -1.162 0.000 2.287 181 V HA -0.192 3.928 4.120 0.000 0.000 0.248 181 V C 2.623 178.354 176.094 -0.606 0.000 1.053 181 V CA 2.231 63.886 62.300 -1.075 0.000 1.027 181 V CB -0.547 30.921 31.823 -0.591 0.000 0.646 181 V HN 0.470 nan 8.190 nan 0.000 0.447 182 E N 0.053 120.016 120.200 -0.396 0.000 2.274 182 E HA -0.163 4.187 4.350 0.000 0.000 0.194 182 E C 2.085 178.529 176.600 -0.260 0.000 0.996 182 E CA 0.816 57.082 56.400 -0.224 0.000 0.840 182 E CB -0.238 29.384 29.700 -0.130 0.000 0.772 182 E HN 0.682 nan 8.360 nan 0.000 0.491 183 N N 0.807 119.300 118.700 -0.344 0.000 2.333 183 N HA -0.086 4.654 4.740 0.000 0.000 0.178 183 N C 1.943 177.189 175.510 -0.439 0.000 1.018 183 N CA 1.134 53.943 53.050 -0.402 0.000 0.882 183 N CB 0.104 38.395 38.487 -0.326 0.000 0.984 183 N HN 0.108 nan 8.380 nan 0.000 0.434 184 G N -0.163 108.487 108.800 -0.250 0.000 2.394 184 G HA2 -0.158 3.802 3.960 0.000 0.000 0.215 184 G HA3 -0.158 3.802 3.960 0.000 0.000 0.215 184 G C 0.591 175.515 174.900 0.039 0.000 1.165 184 G CA 0.028 45.123 45.100 -0.008 0.000 0.784 184 G HN 0.333 nan 8.290 nan 0.000 0.535 185 F N 2.250 122.060 119.950 -0.233 0.000 2.894 185 F HA 0.399 4.926 4.527 0.000 0.000 0.310 185 F C -0.500 175.214 175.800 -0.144 0.000 1.204 185 F CA -1.922 55.959 58.000 -0.198 0.000 1.290 185 F CB -0.018 38.795 39.000 -0.312 0.000 1.317 185 F HN -0.086 nan 8.300 nan 0.000 0.545 186 D N 0.578 120.883 120.400 -0.157 0.000 2.471 186 D HA 0.142 4.782 4.640 0.000 0.000 0.245 186 D C 0.823 177.178 176.300 0.091 0.000 1.116 186 D CA -0.012 53.931 54.000 -0.096 0.000 0.853 186 D CB 1.940 42.674 40.800 -0.109 0.000 1.123 186 D HN 0.095 nan 8.370 nan 0.000 0.540 187 T N 1.602 116.120 114.554 -0.060 0.000 2.995 187 T HA -0.069 4.281 4.350 0.000 0.000 0.269 187 T C 1.584 176.373 174.700 0.148 0.000 1.091 187 T CA 1.629 63.731 62.100 0.003 0.000 1.128 187 T CB 0.210 69.040 68.868 -0.062 0.000 0.891 187 T HN 0.577 nan 8.240 nan 0.000 0.492 188 T N -0.898 113.751 114.554 0.158 0.000 3.040 188 T HA 0.072 4.422 4.350 0.000 0.000 0.266 188 T C 1.583 176.406 174.700 0.205 0.000 1.005 188 T CA -0.243 61.960 62.100 0.172 0.000 0.906 188 T CB -0.206 68.791 68.868 0.215 0.000 1.082 188 T HN 0.554 nan 8.240 nan 0.000 0.531 189 H N 2.715 121.867 119.070 0.136 0.000 2.495 189 H HA 0.063 4.619 4.556 0.000 0.000 0.287 189 H C 1.975 177.397 175.328 0.157 0.000 1.033 189 H CA 1.074 57.195 56.048 0.121 0.000 1.307 189 H CB -0.644 29.146 29.762 0.045 0.000 1.401 189 H HN 0.631 nan 8.280 nan 0.000 0.555 190 I N -1.656 118.622 120.570 -0.487 0.000 2.623 190 I HA -0.222 3.948 4.170 0.000 0.000 0.261 190 I C 2.288 178.474 176.117 0.114 0.000 1.204 190 I CA 1.168 62.375 61.300 -0.155 0.000 1.444 190 I CB -1.098 36.889 38.000 -0.021 0.000 1.094 190 I HN 0.019 nan 8.210 nan 0.000 0.451 191 F N 3.525 123.462 119.950 -0.020 0.000 2.192 191 F HA -0.255 4.272 4.527 0.000 0.000 0.301 191 F C 2.340 178.182 175.800 0.070 0.000 1.079 191 F CA 2.293 60.350 58.000 0.094 0.000 1.303 191 F CB -0.311 38.720 39.000 0.052 0.000 1.024 191 F HN 0.251 nan 8.300 nan 0.000 0.494 192 M N -1.363 118.140 119.600 -0.162 0.000 2.557 192 M HA -0.061 4.419 4.480 0.000 0.000 0.259 192 M C 0.876 176.984 176.300 -0.320 0.000 1.086 192 M CA 1.536 56.650 55.300 -0.311 0.000 1.096 192 M CB -0.719 31.701 32.600 -0.301 0.000 1.424 192 M HN 0.062 nan 8.290 nan 0.000 0.488 193 H N 1.549 120.574 119.070 -0.076 0.000 2.551 193 H HA 0.168 4.724 4.556 0.000 0.000 0.271 193 H C 1.829 177.195 175.328 0.064 0.000 0.984 193 H CA 0.730 56.715 56.048 -0.106 0.000 1.164 193 H CB -0.250 29.378 29.762 -0.222 0.000 1.437 193 H HN 0.644 nan 8.280 nan 0.000 0.550 194 R N 1.007 121.620 120.500 0.189 0.000 2.139 194 R HA -0.129 4.211 4.340 0.000 0.000 0.243 194 R C 0.502 176.902 176.300 0.166 0.000 1.145 194 R CA 1.860 58.100 56.100 0.234 0.000 0.976 194 R CB -0.442 29.991 30.300 0.222 0.000 0.866 194 R HN 0.215 nan 8.270 nan 0.000 0.449 195 N N 0.555 119.313 118.700 0.098 0.000 2.235 195 N HA 0.013 4.753 4.740 0.000 0.000 0.209 195 N C -0.616 174.960 175.510 0.110 0.000 1.122 195 N CA -0.243 52.863 53.050 0.093 0.000 0.845 195 N CB 0.912 39.434 38.487 0.059 0.000 1.004 195 N HN 0.141 nan 8.380 nan 0.000 0.499 196 S N 2.026 117.806 115.700 0.134 0.000 2.549 196 S HA 0.082 4.552 4.470 0.000 0.000 0.286 196 S C -1.189 173.530 174.600 0.199 0.000 1.314 196 S CA -1.339 56.964 58.200 0.171 0.000 1.062 196 S CB 0.679 63.997 63.200 0.197 0.000 0.865 196 S HN 0.153 nan 8.310 nan 0.000 0.498 197 P HA -0.075 nan 4.420 nan 0.000 0.228 197 P C 1.232 178.669 177.300 0.227 0.000 1.151 197 P CA 0.696 63.900 63.100 0.174 0.000 0.770 197 P CB -0.098 31.696 31.700 0.156 0.000 0.786 198 W N 0.909 122.271 121.300 0.105 0.000 2.518 198 W HA -0.089 4.571 4.660 0.000 0.000 0.273 198 W C 1.431 177.961 176.519 0.020 0.000 1.247 198 W CA 0.371 57.764 57.345 0.079 0.000 1.288 198 W CB -0.151 29.398 29.460 0.148 0.000 1.107 198 W HN -0.243 nan 8.180 nan 0.000 0.586 199 V N 1.660 121.593 119.914 0.032 0.000 2.233 199 V HA -0.370 3.750 4.120 0.000 0.000 0.247 199 V C 2.642 178.641 176.094 -0.158 0.000 1.050 199 V CA 2.846 65.081 62.300 -0.109 0.000 1.010 199 V CB -1.324 30.517 31.823 0.030 0.000 0.637 199 V HN 0.304 nan 8.190 nan 0.000 0.444 200 S N 0.412 116.066 115.700 -0.077 0.000 2.414 200 S HA -0.002 4.468 4.470 0.000 0.000 0.227 200 S C 2.122 176.630 174.600 -0.154 0.000 1.022 200 S CA 1.012 59.163 58.200 -0.082 0.000 0.958 200 S CB -0.664 62.524 63.200 -0.020 0.000 0.797 200 S HN 0.536 nan 8.310 nan 0.000 0.493 201 G N 2.160 110.858 108.800 -0.170 0.000 2.469 201 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 201 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 201 G C 1.295 175.933 174.900 -0.437 0.000 1.150 201 G CA 1.130 46.104 45.100 -0.210 0.000 0.763 201 G HN 0.608 nan 8.290 nan 0.000 0.561 202 N N -0.461 117.768 118.700 -0.785 0.000 2.328 202 N HA 0.048 4.788 4.740 0.000 0.000 0.247 202 N C 0.697 175.941 175.510 -0.442 0.000 1.165 202 N CA -0.381 52.192 53.050 -0.794 0.000 0.873 202 N CB -0.314 37.283 38.487 -1.482 0.000 1.125 202 N HN 0.204 nan 8.380 nan 0.000 0.513 203 R N 0.680 121.001 120.500 -0.298 0.000 3.109 203 R HA -0.177 4.163 4.340 0.000 0.000 0.241 203 R C -1.045 175.178 176.300 -0.128 0.000 0.882 203 R CA 0.406 56.408 56.100 -0.163 0.000 0.604 203 R CB -1.753 28.477 30.300 -0.116 0.000 1.040 203 R HN 0.364 nan 8.270 nan 0.000 0.480 204 L N 1.031 122.171 121.223 -0.138 0.000 2.375 204 L HA 0.410 4.750 4.340 0.000 0.000 0.271 204 L C 1.049 177.989 176.870 0.116 0.000 1.107 204 L CA -0.206 54.621 54.840 -0.022 0.000 0.806 204 L CB 1.386 43.420 42.059 -0.041 0.000 1.146 204 L HN 0.306 nan 8.230 nan 0.000 0.447 205 A N 3.321 126.249 122.820 0.180 0.000 2.666 205 A HA 0.383 4.703 4.320 0.000 0.000 0.312 205 A C -0.845 176.998 177.584 0.432 0.000 1.471 205 A CA -0.044 52.138 52.037 0.242 0.000 1.134 205 A CB -0.633 18.476 19.000 0.181 0.000 1.129 205 A HN 0.459 nan 8.150 nan 0.000 0.539 206 F N 5.814 125.892 119.950 0.214 0.000 2.434 206 F HA 0.478 5.005 4.527 0.000 0.000 0.355 206 F C -2.074 173.677 175.800 -0.081 0.000 1.115 206 F CA -2.278 55.797 58.000 0.126 0.000 1.010 206 F CB 1.966 41.052 39.000 0.143 0.000 1.234 206 F HN 0.408 nan 8.300 nan 0.000 0.439 207 P HA 0.075 nan 4.420 nan 0.000 0.277 207 P C -0.098 176.696 177.300 -0.844 0.000 1.271 207 P CA -0.046 62.361 63.100 -1.155 0.000 0.795 207 P CB 1.116 31.738 31.700 -1.798 0.000 1.101 208 Y N -0.843 119.230 120.300 -0.378 0.000 2.544 208 Y HA 0.333 4.883 4.550 0.000 0.000 0.286 208 Y C 1.682 177.491 175.900 -0.152 0.000 1.141 208 Y CA 1.143 59.191 58.100 -0.087 0.000 1.299 208 Y CB -0.314 38.213 38.460 0.112 0.000 1.030 208 Y HN 0.592 nan 8.280 nan 0.000 0.543 209 G N -1.483 107.118 108.800 -0.332 0.000 2.340 209 G HA2 0.381 4.341 3.960 0.000 0.000 0.298 209 G HA3 0.381 4.341 3.960 0.000 0.000 0.298 209 G C -1.891 172.721 174.900 -0.480 0.000 1.498 209 G CA -1.155 43.782 45.100 -0.271 0.000 0.847 209 G HN -0.124 nan 8.290 nan 0.000 0.594 210 F N -0.226 119.671 119.950 -0.088 0.000 2.508 210 F HA 0.709 5.236 4.527 0.000 0.000 0.325 210 F C 0.303 176.200 175.800 0.161 0.000 1.090 210 F CA -0.942 57.063 58.000 0.008 0.000 0.945 210 F CB 2.684 41.634 39.000 -0.084 0.000 1.156 210 F HN 0.294 nan 8.300 nan 0.000 0.463 211 V N 3.478 123.589 119.914 0.328 0.000 2.487 211 V HA 0.392 4.512 4.120 0.000 0.000 0.298 211 V C -2.393 173.598 176.094 -0.171 0.000 1.028 211 V CA -2.447 59.902 62.300 0.081 0.000 0.860 211 V CB 1.988 33.807 31.823 -0.006 0.000 0.991 211 V HN 0.479 nan 8.190 nan 0.000 0.427 212 P HA 0.066 nan 4.420 nan 0.000 0.258 212 P C 0.366 177.424 177.300 -0.402 0.000 1.187 212 P CA 0.411 62.980 63.100 -0.886 0.000 0.767 212 P CB 0.831 32.148 31.700 -0.638 0.000 0.770 213 A N 3.981 126.612 122.820 -0.315 0.000 1.984 213 A HA 0.085 4.405 4.320 0.000 0.000 0.214 213 A C 0.622 178.138 177.584 -0.114 0.000 1.173 213 A CA 1.373 53.327 52.037 -0.138 0.000 0.673 213 A CB -0.344 18.624 19.000 -0.053 0.000 0.830 213 A HN 0.597 nan 8.150 nan 0.000 0.453 214 D N -3.169 117.151 120.400 -0.133 0.000 2.825 214 D HA 0.383 5.023 4.640 0.000 0.000 0.327 214 D C -0.218 176.023 176.300 -0.099 0.000 1.277 214 D CA -0.862 53.084 54.000 -0.089 0.000 0.950 214 D CB 0.360 41.131 40.800 -0.048 0.000 1.438 214 D HN -0.101 nan 8.370 nan 0.000 0.526 215 R N -0.284 120.178 120.500 -0.064 0.000 2.649 215 R HA 0.250 4.590 4.340 0.000 0.000 0.270 215 R C -0.248 176.028 176.300 -0.041 0.000 1.105 215 R CA 0.437 56.504 56.100 -0.056 0.000 1.193 215 R CB -0.343 29.932 30.300 -0.041 0.000 1.120 215 R HN 0.723 nan 8.270 nan 0.000 0.561 216 D N -0.574 119.807 120.400 -0.031 0.000 2.876 216 D HA -0.201 4.439 4.640 0.000 0.000 0.196 216 D C 0.758 177.070 176.300 0.020 0.000 1.014 216 D CA 1.429 55.425 54.000 -0.007 0.000 1.012 216 D CB -1.040 39.762 40.800 0.003 0.000 1.080 216 D HN 0.611 nan 8.370 nan 0.000 0.438 217 A N -0.138 122.674 122.820 -0.013 0.000 2.015 217 A HA 0.107 4.427 4.320 0.000 0.000 0.219 217 A C 1.167 178.841 177.584 0.149 0.000 1.163 217 A CA 1.011 53.059 52.037 0.018 0.000 0.646 217 A CB 0.062 18.883 19.000 -0.299 0.000 0.806 217 A HN 0.323 nan 8.150 nan 0.000 0.448 218 M N -0.494 119.141 119.600 0.059 0.000 2.259 218 M HA 0.401 4.881 4.480 0.000 0.000 0.304 218 M C -0.979 175.334 176.300 0.021 0.000 1.019 218 M CA -0.419 54.930 55.300 0.081 0.000 0.922 218 M CB 2.282 34.916 32.600 0.056 0.000 1.600 218 M HN 0.170 nan 8.290 nan 0.000 0.433 219 Q N 2.574 122.387 119.800 0.021 0.000 2.331 219 Q HA 0.615 4.955 4.340 0.000 0.000 0.267 219 Q C -1.824 174.061 176.000 -0.192 0.000 1.006 219 Q CA -0.524 55.209 55.803 -0.116 0.000 0.818 219 Q CB 1.962 30.630 28.738 -0.116 0.000 1.276 219 Q HN 0.618 nan 8.270 nan 0.000 0.450 220 V N 5.372 125.123 119.914 -0.272 0.000 2.394 220 V HA 0.348 4.468 4.120 0.000 0.000 0.282 220 V C -0.982 174.886 176.094 -0.376 0.000 1.031 220 V CA -0.485 61.676 62.300 -0.231 0.000 0.881 220 V CB 0.744 32.482 31.823 -0.142 0.000 0.982 220 V HN 0.730 nan 8.190 nan 0.000 0.451 221 Y N 3.248 123.471 120.300 -0.128 0.000 2.587 221 Y HA 0.366 4.916 4.550 0.000 0.000 0.328 221 Y C 0.444 176.293 175.900 -0.084 0.000 0.980 221 Y CA -1.063 57.005 58.100 -0.053 0.000 1.272 221 Y CB 0.836 39.334 38.460 0.064 0.000 1.094 221 Y HN 0.853 nan 8.280 nan 0.000 0.503 222 D N -1.467 118.917 120.400 -0.026 0.000 2.501 222 D HA 0.068 4.708 4.640 0.000 0.000 0.224 222 D C -0.365 175.840 176.300 -0.158 0.000 1.202 222 D CA -0.114 53.811 54.000 -0.126 0.000 0.829 222 D CB 0.387 41.102 40.800 -0.142 0.000 1.023 222 D HN 0.149 nan 8.370 nan 0.000 0.499 223 E N 1.557 121.714 120.200 -0.071 0.000 2.081 223 E HA 0.302 4.652 4.350 0.000 0.000 0.281 223 E C -0.016 176.530 176.600 -0.090 0.000 0.986 223 E CA -0.340 56.017 56.400 -0.072 0.000 0.796 223 E CB 0.757 30.456 29.700 -0.002 0.000 1.085 223 E HN 0.154 nan 8.360 nan 0.000 0.398 224 N N 1.036 119.622 118.700 -0.190 0.000 6.260 224 N HA -0.269 4.471 4.740 0.000 0.000 0.382 224 N C -1.085 174.238 175.510 -0.312 0.000 0.928 224 N CA 1.203 54.147 53.050 -0.178 0.000 1.195 224 N CB -0.541 37.950 38.487 0.008 0.000 0.819 224 N HN 0.486 nan 8.380 nan 0.000 0.400 225 W N 0.834 122.167 121.300 0.054 0.000 2.781 225 W HA 0.578 5.238 4.660 0.000 0.000 0.345 225 W C -1.748 174.800 176.519 0.048 0.000 1.085 225 W CA -1.106 56.280 57.345 0.069 0.000 1.198 225 W CB 0.721 30.196 29.460 0.025 0.000 1.423 225 W HN 0.379 nan 8.180 nan 0.000 0.532 226 P HA 0.329 nan 4.420 nan 0.000 0.276 226 P C -1.206 176.427 177.300 0.555 0.000 1.252 226 P CA -0.333 63.065 63.100 0.495 0.000 0.802 226 P CB 1.370 33.216 31.700 0.243 0.000 1.035 227 K N 0.034 120.795 120.400 0.602 0.000 2.259 227 K HA 0.774 5.094 4.320 0.000 0.000 0.249 227 K C 0.038 176.801 176.600 0.273 0.000 0.942 227 K CA -0.698 55.785 56.287 0.327 0.000 0.816 227 K CB 2.153 34.616 32.500 -0.062 0.000 1.155 227 K HN 0.808 nan 8.250 nan 0.000 0.428 228 G N 0.031 108.704 108.800 -0.212 0.000 2.427 228 G HA2 0.408 4.368 3.960 0.000 0.000 0.306 228 G HA3 0.408 4.368 3.960 0.000 0.000 0.306 228 G C -1.847 172.692 174.900 -0.602 0.000 1.280 228 G CA -0.595 44.106 45.100 -0.665 0.000 0.837 228 G HN 0.309 nan 8.290 nan 0.000 0.482 229 V N 1.123 120.630 119.914 -0.678 0.000 2.588 229 V HA 0.686 4.806 4.120 0.000 0.000 0.304 229 V C -0.685 175.262 176.094 -0.245 0.000 1.042 229 V CA -0.837 61.281 62.300 -0.303 0.000 0.877 229 V CB 1.659 33.435 31.823 -0.079 0.000 0.996 229 V HN 0.767 nan 8.190 nan 0.000 0.425 230 L N 3.709 124.962 121.223 0.051 0.000 2.341 230 L HA 0.715 5.055 4.340 0.000 0.000 0.278 230 L C -1.257 175.746 176.870 0.222 0.000 1.005 230 L CA -0.102 54.847 54.840 0.182 0.000 0.818 230 L CB 1.935 44.184 42.059 0.315 0.000 1.259 230 L HN 0.612 nan 8.230 nan 0.000 0.418 231 D N 4.711 125.229 120.400 0.196 0.000 2.256 231 D HA 0.356 4.996 4.640 0.000 0.000 0.240 231 D C -0.031 176.254 176.300 -0.024 0.000 1.062 231 D CA -0.157 53.891 54.000 0.078 0.000 0.832 231 D CB 1.423 42.120 40.800 -0.172 0.000 1.135 231 D HN 0.378 nan 8.370 nan 0.000 0.484 232 R N 2.597 123.150 120.500 0.087 0.000 3.570 232 R HA 0.237 4.577 4.340 0.000 0.000 0.233 232 R C 1.326 177.621 176.300 -0.008 0.000 1.492 232 R CA -0.175 55.955 56.100 0.049 0.000 1.504 232 R CB 0.153 30.526 30.300 0.123 0.000 1.314 232 R HN 0.360 nan 8.270 nan 0.000 0.687 233 L N -0.201 120.784 121.223 -0.398 0.000 2.043 233 L HA -0.281 4.059 4.340 0.000 0.000 0.212 233 L C 2.457 179.235 176.870 -0.152 0.000 1.075 233 L CA 1.556 56.005 54.840 -0.651 0.000 0.752 233 L CB -0.535 40.797 42.059 -1.211 0.000 0.891 233 L HN 0.455 nan 8.230 nan 0.000 0.432 234 S N -0.318 115.330 115.700 -0.087 0.000 2.368 234 S HA -0.178 4.292 4.470 0.000 0.000 0.224 234 S C 1.809 176.463 174.600 0.091 0.000 1.029 234 S CA 1.621 59.844 58.200 0.039 0.000 0.988 234 S CB -0.001 63.216 63.200 0.027 0.000 0.838 234 S HN 0.511 nan 8.310 nan 0.000 0.462 235 E N 0.391 120.643 120.200 0.087 0.000 2.102 235 E HA 0.103 4.453 4.350 0.000 0.000 0.190 235 E C 0.489 177.156 176.600 0.113 0.000 0.971 235 E CA 0.793 57.249 56.400 0.094 0.000 0.821 235 E CB -0.008 29.739 29.700 0.078 0.000 0.777 235 E HN 0.546 nan 8.360 nan 0.000 0.460 236 N N -0.568 118.228 118.700 0.161 0.000 2.416 236 N HA 0.167 4.907 4.740 0.000 0.000 0.267 236 N C -1.392 174.190 175.510 0.119 0.000 1.294 236 N CA -0.107 53.016 53.050 0.122 0.000 0.891 236 N CB 0.551 39.076 38.487 0.063 0.000 1.238 236 N HN 0.004 nan 8.380 nan 0.000 0.508 237 Y N 0.370 120.692 120.300 0.037 0.000 2.536 237 Y HA 0.438 4.988 4.550 0.000 0.000 0.347 237 Y C -0.263 175.703 175.900 0.109 0.000 1.000 237 Y CA -1.208 56.932 58.100 0.066 0.000 1.051 237 Y CB 1.612 40.124 38.460 0.086 0.000 1.259 237 Y HN -0.056 nan 8.280 nan 0.000 0.468 238 M N 6.961 126.695 119.600 0.223 0.000 2.088 238 M HA 0.437 4.917 4.480 0.000 0.000 0.346 238 M C -2.863 173.497 176.300 0.099 0.000 1.111 238 M CA -1.763 53.621 55.300 0.140 0.000 1.017 238 M CB 1.233 33.869 32.600 0.061 0.000 1.568 238 M HN 0.274 nan 8.290 nan 0.000 0.445 239 P HA 0.161 nan 4.420 nan 0.000 0.285 239 P C -1.066 175.987 177.300 -0.412 0.000 1.259 239 P CA -0.332 62.531 63.100 -0.396 0.000 0.794 239 P CB 1.189 32.640 31.700 -0.414 0.000 0.940 240 V N 5.269 124.869 119.914 -0.524 0.000 2.320 240 V HA 0.139 4.259 4.120 0.000 0.000 0.265 240 V C 0.788 176.688 176.094 -0.322 0.000 1.048 240 V CA 0.077 62.228 62.300 -0.249 0.000 0.865 240 V CB -0.474 31.296 31.823 -0.088 0.000 1.043 240 V HN 0.433 nan 8.190 nan 0.000 0.474 241 F N 1.644 121.588 119.950 -0.010 0.000 2.776 241 F HA 0.301 4.828 4.527 0.000 0.000 0.300 241 F C 1.158 177.069 175.800 0.184 0.000 1.116 241 F CA 0.044 58.021 58.000 -0.039 0.000 1.375 241 F CB 0.531 39.496 39.000 -0.058 0.000 1.109 241 F HN 0.420 nan 8.300 nan 0.000 0.585 242 E N -0.029 120.396 120.200 0.375 0.000 2.263 242 E HA 0.617 4.967 4.350 0.000 0.000 0.268 242 E C -0.980 175.738 176.600 0.196 0.000 0.884 242 E CA -0.711 55.883 56.400 0.324 0.000 0.766 242 E CB 2.103 31.924 29.700 0.201 0.000 1.196 242 E HN -0.029 nan 8.360 nan 0.000 0.416 243 A N 2.188 125.054 122.820 0.078 0.000 2.292 243 A HA 0.651 4.971 4.320 0.000 0.000 0.319 243 A C -0.025 177.542 177.584 -0.028 0.000 1.206 243 A CA -0.498 51.510 52.037 -0.049 0.000 0.835 243 A CB 0.729 19.590 19.000 -0.231 0.000 1.164 243 A HN 0.555 nan 8.150 nan 0.000 0.505 244 T N -0.045 114.494 114.554 -0.025 0.000 2.912 244 T HA 0.744 5.094 4.350 0.000 0.000 0.288 244 T C -0.657 174.024 174.700 -0.032 0.000 1.030 244 T CA -0.712 61.379 62.100 -0.016 0.000 1.020 244 T CB 1.297 70.165 68.868 0.001 0.000 1.056 244 T HN 0.563 nan 8.240 nan 0.000 0.480 245 L N 1.973 123.182 121.223 -0.023 0.000 2.555 245 L HA 0.316 4.656 4.340 0.000 0.000 0.264 245 L C -1.023 175.837 176.870 -0.018 0.000 0.972 245 L CA -0.577 54.247 54.840 -0.028 0.000 0.876 245 L CB 1.273 43.312 42.059 -0.033 0.000 1.216 245 L HN 0.907 nan 8.230 nan 0.000 0.415 246 D N 3.769 124.159 120.400 -0.017 0.000 2.705 246 D HA -0.169 4.471 4.640 0.000 0.000 0.240 246 D C 1.009 177.305 176.300 -0.006 0.000 1.137 246 D CA 1.429 55.422 54.000 -0.011 0.000 0.677 246 D CB -0.536 40.257 40.800 -0.012 0.000 1.049 246 D HN 1.114 nan 8.370 nan 0.000 0.427 247 G N 0.650 109.448 108.800 -0.004 0.000 2.179 247 G HA2 -0.310 3.650 3.960 0.000 0.000 0.257 247 G HA3 -0.310 3.650 3.960 0.000 0.000 0.257 247 G C 0.063 174.965 174.900 0.004 0.000 1.010 247 G CA 1.021 46.122 45.100 0.001 0.000 0.736 247 G HN 0.779 nan 8.290 nan 0.000 0.513 248 E N -0.604 119.597 120.200 0.003 0.000 2.314 248 E HA 0.600 4.950 4.350 0.000 0.000 0.272 248 E C -0.903 175.702 176.600 0.008 0.000 0.884 248 E CA -0.905 55.499 56.400 0.007 0.000 0.753 248 E CB 1.445 31.148 29.700 0.004 0.000 1.213 248 E HN -0.009 nan 8.360 nan 0.000 0.432 249 T N 2.294 116.858 114.554 0.017 0.000 2.739 249 T HA 0.163 4.513 4.350 0.000 0.000 0.298 249 T C 0.981 175.694 174.700 0.021 0.000 0.929 249 T CA -0.335 61.780 62.100 0.025 0.000 1.014 249 T CB 0.760 69.654 68.868 0.043 0.000 0.914 249 T HN 0.488 nan 8.240 nan 0.000 0.509 250 V N 1.905 121.822 119.914 0.005 0.000 3.590 250 V HA 0.470 4.590 4.120 0.000 0.000 0.265 250 V C 0.080 176.174 176.094 -0.000 0.000 1.239 250 V CA 0.214 62.515 62.300 0.001 0.000 1.117 250 V CB -0.215 31.602 31.823 -0.011 0.000 0.818 250 V HN 0.486 nan 8.190 nan 0.000 0.451 251 L N 0.553 121.770 121.223 -0.010 0.000 2.493 251 L HA 0.768 5.108 4.340 0.000 0.000 0.265 251 L C -0.715 176.246 176.870 0.151 0.000 0.954 251 L CA -0.062 54.769 54.840 -0.016 0.000 0.844 251 L CB 2.023 43.894 42.059 -0.313 0.000 1.302 251 L HN 0.156 nan 8.230 nan 0.000 0.405 252 S N 2.490 118.366 115.700 0.294 0.000 2.672 252 S HA 0.842 5.312 4.470 0.000 0.000 0.291 252 S C -0.752 174.063 174.600 0.360 0.000 1.145 252 S CA -0.231 58.175 58.200 0.343 0.000 1.013 252 S CB 1.304 64.615 63.200 0.185 0.000 1.017 252 S HN 0.776 nan 8.310 nan 0.000 0.487 253 A N 4.232 127.237 122.820 0.308 0.000 2.774 253 A HA 0.389 4.709 4.320 0.000 0.000 0.326 253 A C 0.379 178.022 177.584 0.099 0.000 1.478 253 A CA -0.489 51.610 52.037 0.103 0.000 1.099 253 A CB -0.278 18.590 19.000 -0.220 0.000 1.148 253 A HN 0.894 nan 8.150 nan 0.000 0.519 254 E N 2.602 122.846 120.200 0.073 0.000 3.250 254 E HA -0.112 4.238 4.350 0.000 0.000 0.244 254 E C -1.043 175.523 176.600 -0.056 0.000 0.931 254 E CA 0.491 56.900 56.400 0.014 0.000 0.954 254 E CB 0.141 29.854 29.700 0.020 0.000 0.894 254 E HN 0.675 nan 8.360 nan 0.000 0.560 255 L N 5.599 126.736 121.223 -0.144 0.000 2.294 255 L HA 0.372 4.712 4.340 0.000 0.000 0.283 255 L C -0.759 176.002 176.870 -0.181 0.000 1.015 255 L CA -0.342 54.333 54.840 -0.276 0.000 0.831 255 L CB 1.546 43.226 42.059 -0.632 0.000 1.217 255 L HN 0.507 nan 8.230 nan 0.000 0.420 256 T N 2.185 116.661 114.554 -0.130 0.000 2.930 256 T HA 0.301 4.651 4.350 0.000 0.000 0.290 256 T C 0.873 175.526 174.700 -0.079 0.000 1.052 256 T CA -0.193 61.855 62.100 -0.087 0.000 1.017 256 T CB 1.802 70.637 68.868 -0.055 0.000 1.137 256 T HN 0.641 nan 8.240 nan 0.000 0.511 257 G N 0.351 109.116 108.800 -0.058 0.000 2.990 257 G HA2 0.000 3.960 3.960 0.000 0.000 0.206 257 G HA3 0.000 3.960 3.960 0.000 0.000 0.206 257 G C 0.854 175.736 174.900 -0.031 0.000 1.169 257 G CA 0.075 45.149 45.100 -0.043 0.000 0.819 257 G HN 0.580 nan 8.290 nan 0.000 0.517 258 E N 0.145 120.325 120.200 -0.034 0.000 2.431 258 E HA 0.074 4.424 4.350 0.000 0.000 0.200 258 E C 0.400 176.984 176.600 -0.027 0.000 0.995 258 E CA 0.045 56.428 56.400 -0.027 0.000 0.915 258 E CB 0.491 30.174 29.700 -0.028 0.000 0.930 258 E HN 0.434 nan 8.360 nan 0.000 0.496 259 E N 1.519 121.702 120.200 -0.030 0.000 2.404 259 E HA 0.073 4.423 4.350 0.000 0.000 0.261 259 E C -0.135 176.462 176.600 -0.005 0.000 1.074 259 E CA 0.261 56.649 56.400 -0.021 0.000 0.917 259 E CB 0.718 30.412 29.700 -0.011 0.000 0.965 259 E HN -0.129 nan 8.360 nan 0.000 0.433 260 K N 2.143 122.538 120.400 -0.007 0.000 2.249 260 K HA 0.182 4.502 4.320 0.000 0.000 0.280 260 K C -0.401 176.231 176.600 0.052 0.000 1.033 260 K CA -0.589 55.702 56.287 0.006 0.000 0.946 260 K CB 0.683 33.168 32.500 -0.025 0.000 1.005 260 K HN 0.133 nan 8.250 nan 0.000 0.469 261 K N 2.855 123.293 120.400 0.062 0.000 2.276 261 K HA 0.228 4.548 4.320 0.000 0.000 0.285 261 K C -0.100 176.570 176.600 0.116 0.000 1.062 261 K CA -0.350 55.998 56.287 0.103 0.000 0.918 261 K CB 0.955 33.505 32.500 0.083 0.000 1.055 261 K HN 0.489 nan 8.250 nan 0.000 0.477 262 V N -2.121 117.905 119.914 0.187 0.000 3.130 262 V HA 0.802 4.922 4.120 0.000 0.000 0.310 262 V C 0.033 176.280 176.094 0.254 0.000 1.158 262 V CA -0.919 61.519 62.300 0.230 0.000 1.029 262 V CB 1.474 33.485 31.823 0.313 0.000 1.057 262 V HN 0.827 nan 8.190 nan 0.000 0.436 263 A N 0.526 123.480 122.820 0.223 0.000 2.578 263 A HA 0.040 4.360 4.320 0.000 0.000 0.298 263 A C 1.453 178.992 177.584 -0.075 0.000 1.472 263 A CA 1.367 53.439 52.037 0.058 0.000 0.734 263 A CB -1.715 17.312 19.000 0.044 0.000 1.091 263 A HN 2.598 nan 8.150 nan 0.000 0.426 264 A N -0.622 122.180 122.820 -0.030 0.000 2.016 264 A HA 0.281 4.601 4.320 0.000 0.000 0.217 264 A C 0.996 178.510 177.584 -0.118 0.000 1.162 264 A CA 1.770 53.776 52.037 -0.052 0.000 0.662 264 A CB 0.070 19.073 19.000 0.004 0.000 0.812 264 A HN 0.983 nan 8.150 nan 0.000 0.450 265 Q N -1.515 118.225 119.800 -0.102 0.000 2.340 265 Q HA 0.566 4.906 4.340 0.000 0.000 0.276 265 Q C -1.825 174.134 176.000 -0.069 0.000 1.048 265 Q CA -0.483 55.266 55.803 -0.090 0.000 0.832 265 Q CB 2.602 31.344 28.738 0.006 0.000 1.373 265 Q HN 0.122 nan 8.270 nan 0.000 0.409 266 V N 1.427 121.306 119.914 -0.057 0.000 2.638 266 V HA 0.837 4.957 4.120 0.000 0.000 0.306 266 V C -1.373 174.859 176.094 0.231 0.000 1.052 266 V CA -0.133 62.192 62.300 0.042 0.000 0.885 266 V CB 1.960 33.762 31.823 -0.035 0.000 0.999 266 V HN 0.922 nan 8.190 nan 0.000 0.424 267 S N 4.891 120.719 115.700 0.213 0.000 2.588 267 S HA 0.835 5.305 4.470 0.000 0.000 0.275 267 S C -1.281 173.169 174.600 -0.250 0.000 1.130 267 S CA -0.687 57.538 58.200 0.042 0.000 0.855 267 S CB 1.752 65.075 63.200 0.205 0.000 1.116 267 S HN 1.379 nan 8.310 nan 0.000 0.472 268 V N 1.851 121.228 119.914 -0.895 0.000 2.656 268 V HA 0.826 4.946 4.120 0.000 0.000 0.307 268 V C -2.133 173.478 176.094 -0.805 0.000 1.051 268 V CA -0.525 61.287 62.300 -0.814 0.000 0.893 268 V CB 1.399 32.394 31.823 -1.380 0.000 0.999 268 V HN 0.962 nan 8.190 nan 0.000 0.426 269 W N 4.630 125.806 121.300 -0.207 0.000 2.844 269 W HA 0.682 5.342 4.660 0.000 0.000 0.340 269 W C -0.369 176.237 176.519 0.146 0.000 1.093 269 W CA -0.802 56.551 57.345 0.013 0.000 1.212 269 W CB 1.459 30.925 29.460 0.010 0.000 1.422 269 W HN 0.433 nan 8.180 nan 0.000 0.515 270 L N 4.706 126.232 121.223 0.506 0.000 2.483 270 L HA 0.056 4.396 4.340 0.000 0.000 0.276 270 L C -0.807 176.216 176.870 0.254 0.000 1.213 270 L CA -1.046 54.066 54.840 0.455 0.000 0.843 270 L CB 0.666 42.986 42.059 0.436 0.000 1.107 270 L HN 0.243 nan 8.230 nan 0.000 0.487 271 P HA 0.037 nan 4.420 nan 0.000 0.249 271 P C 0.368 178.014 177.300 0.577 0.000 1.241 271 P CA 0.603 63.737 63.100 0.056 0.000 0.781 271 P CB 0.437 31.932 31.700 -0.340 0.000 1.088 272 G N -0.993 108.086 108.800 0.465 0.000 2.508 272 G HA2 0.058 4.018 3.960 0.000 0.000 0.232 272 G HA3 0.058 4.018 3.960 0.000 0.000 0.232 272 G C -0.983 174.048 174.900 0.218 0.000 1.450 272 G CA -0.717 44.591 45.100 0.347 0.000 0.923 272 G HN 0.075 nan 8.290 nan 0.000 0.559 273 V N 1.384 121.333 119.914 0.058 0.000 2.487 273 V HA 0.733 4.853 4.120 0.000 0.000 0.298 273 V C 0.318 176.415 176.094 0.006 0.000 1.028 273 V CA -1.026 61.222 62.300 -0.087 0.000 0.860 273 V CB 1.759 33.392 31.823 -0.316 0.000 0.991 273 V HN 0.590 nan 8.190 nan 0.000 0.427 274 L N 4.353 125.610 121.223 0.058 0.000 2.379 274 L HA 0.607 4.947 4.340 0.000 0.000 0.269 274 L C -0.076 176.888 176.870 0.155 0.000 1.084 274 L CA 0.229 55.138 54.840 0.116 0.000 0.802 274 L CB 1.116 43.312 42.059 0.228 0.000 1.175 274 L HN 0.729 nan 8.230 nan 0.000 0.448 275 K N 3.643 124.131 120.400 0.147 0.000 2.668 275 K HA 0.478 4.798 4.320 0.000 0.000 0.246 275 K C -2.028 174.568 176.600 -0.007 0.000 0.976 275 K CA -0.594 55.715 56.287 0.037 0.000 0.902 275 K CB 1.388 33.984 32.500 0.160 0.000 1.172 275 K HN 0.440 nan 8.250 nan 0.000 0.452 276 V N 3.401 123.267 119.914 -0.080 0.000 2.350 276 V HA 0.263 4.383 4.120 0.000 0.000 0.276 276 V C -0.477 175.592 176.094 -0.041 0.000 1.028 276 V CA -0.629 61.642 62.300 -0.047 0.000 0.860 276 V CB 1.199 32.971 31.823 -0.085 0.000 0.990 276 V HN 0.695 nan 8.190 nan 0.000 0.453 277 D N 7.189 127.576 120.400 -0.022 0.000 2.462 277 D HA 0.474 5.114 4.640 0.000 0.000 0.245 277 D C -2.766 173.544 176.300 0.017 0.000 1.122 277 D CA -1.639 52.350 54.000 -0.018 0.000 0.864 277 D CB 3.108 43.894 40.800 -0.024 0.000 1.098 277 D HN 0.297 nan 8.370 nan 0.000 0.541 278 P HA 0.587 nan 4.420 nan 0.000 0.285 278 P C -1.117 176.281 177.300 0.163 0.000 1.280 278 P CA -0.680 62.442 63.100 0.038 0.000 0.862 278 P CB 1.835 33.535 31.700 0.000 0.000 1.153 279 F N 0.757 120.644 119.950 -0.105 0.000 2.740 279 F HA 0.246 4.773 4.527 0.000 0.000 0.312 279 F C -2.335 173.370 175.800 -0.158 0.000 1.121 279 F CA -1.406 56.537 58.000 -0.096 0.000 0.977 279 F CB 1.960 40.915 39.000 -0.076 0.000 1.265 279 F HN 0.134 nan 8.300 nan 0.000 0.443 280 P HA 0.117 nan 4.420 nan 0.000 0.257 280 P C -0.889 176.101 177.300 -0.516 0.000 1.325 280 P CA 0.783 63.079 63.100 -1.339 0.000 0.850 280 P CB 0.318 31.412 31.700 -1.010 0.000 1.324 281 D N -0.922 119.261 120.400 -0.363 0.000 2.661 281 D HA 0.301 4.941 4.640 0.000 0.000 0.228 281 D C -2.146 174.075 176.300 -0.131 0.000 1.183 281 D CA -2.247 51.651 54.000 -0.170 0.000 0.844 281 D CB 1.839 42.505 40.800 -0.223 0.000 1.555 281 D HN -0.382 nan 8.370 nan 0.000 0.453 282 P HA -0.092 nan 4.420 nan 0.000 0.220 282 P C 0.849 178.119 177.300 -0.051 0.000 1.144 282 P CA 1.412 64.497 63.100 -0.026 0.000 0.800 282 P CB 0.054 31.756 31.700 0.003 0.000 0.772 283 T N -4.792 109.718 114.554 -0.074 0.000 3.107 283 T HA 0.205 4.555 4.350 0.000 0.000 0.249 283 T C 0.447 175.036 174.700 -0.186 0.000 1.096 283 T CA 0.138 62.181 62.100 -0.094 0.000 1.012 283 T CB -0.524 68.321 68.868 -0.038 0.000 0.977 283 T HN -0.070 nan 8.240 nan 0.000 0.527 284 L N 0.292 121.378 121.223 -0.229 0.000 2.333 284 L HA 0.697 5.037 4.340 0.000 0.000 0.263 284 L C -0.739 176.024 176.870 -0.179 0.000 1.014 284 L CA -1.557 53.123 54.840 -0.267 0.000 0.820 284 L CB 2.378 44.183 42.059 -0.422 0.000 1.352 284 L HN 0.036 nan 8.230 nan 0.000 0.421 285 I N 1.073 121.540 120.570 -0.172 0.000 2.509 285 I HA 0.354 4.524 4.170 0.000 0.000 0.293 285 I C -0.722 175.248 176.117 -0.245 0.000 1.020 285 I CA -0.446 60.727 61.300 -0.211 0.000 1.088 285 I CB 2.301 40.134 38.000 -0.279 0.000 1.267 285 I HN 0.582 nan 8.210 nan 0.000 0.430 286 Q N 4.941 124.606 119.800 -0.224 0.000 2.322 286 Q HA 0.467 4.807 4.340 0.000 0.000 0.265 286 Q C -1.969 173.906 176.000 -0.208 0.000 0.985 286 Q CA -0.596 55.151 55.803 -0.093 0.000 0.849 286 Q CB 1.576 30.400 28.738 0.143 0.000 1.274 286 Q HN 0.477 nan 8.270 nan 0.000 0.449 287 Y N 1.503 121.914 120.300 0.185 0.000 2.409 287 Y HA 0.428 4.978 4.550 0.000 0.000 0.339 287 Y C -0.298 175.687 175.900 0.140 0.000 1.033 287 Y CA -0.705 57.490 58.100 0.159 0.000 1.094 287 Y CB 1.897 40.549 38.460 0.320 0.000 1.210 287 Y HN 0.509 nan 8.280 nan 0.000 0.456 288 E N 2.861 123.135 120.200 0.123 0.000 2.272 288 E HA 0.496 4.846 4.350 0.000 0.000 0.269 288 E C -1.697 174.723 176.600 -0.299 0.000 0.877 288 E CA -0.777 55.650 56.400 0.045 0.000 0.755 288 E CB 2.226 32.005 29.700 0.132 0.000 1.192 288 E HN 0.352 nan 8.360 nan 0.000 0.422 289 F N 0.934 120.809 119.950 -0.126 0.000 2.538 289 F HA 0.422 4.949 4.527 0.000 0.000 0.325 289 F C -0.511 175.202 175.800 -0.144 0.000 1.066 289 F CA -0.791 57.176 58.000 -0.054 0.000 0.946 289 F CB 1.122 40.103 39.000 -0.032 0.000 1.199 289 F HN 0.379 nan 8.300 nan 0.000 0.473 290 Y N 1.148 121.812 120.300 0.607 0.000 2.535 290 Y HA 0.436 4.986 4.550 0.000 0.000 0.351 290 Y C -0.660 175.532 175.900 0.486 0.000 1.050 290 Y CA -1.079 57.374 58.100 0.588 0.000 1.168 290 Y CB 0.407 39.062 38.460 0.326 0.000 1.116 290 Y HN 0.168 nan 8.280 nan 0.000 0.654 291 V N 3.550 123.782 119.914 0.531 0.000 2.470 291 V HA 0.170 4.290 4.120 0.000 0.000 0.276 291 V C -2.095 174.103 176.094 0.173 0.000 1.040 291 V CA -1.904 60.525 62.300 0.216 0.000 1.008 291 V CB 0.675 32.590 31.823 0.153 0.000 0.990 291 V HN 0.312 nan 8.190 nan 0.000 0.477 292 P HA 0.196 nan 4.420 nan 0.000 0.265 292 P C 0.503 177.804 177.300 0.001 0.000 1.193 292 P CA 0.336 63.424 63.100 -0.021 0.000 0.765 292 P CB 0.779 32.263 31.700 -0.361 0.000 0.823 293 I N 0.389 121.011 120.570 0.088 0.000 3.132 293 I HA 0.020 4.191 4.170 0.000 0.000 0.255 293 I C 1.197 177.337 176.117 0.037 0.000 1.118 293 I CA 0.799 62.130 61.300 0.052 0.000 1.463 293 I CB 0.107 38.153 38.000 0.076 0.000 1.356 293 I HN 0.413 nan 8.210 nan 0.000 0.463 294 S N -0.517 115.228 115.700 0.075 0.000 2.911 294 S HA 0.343 4.813 4.470 0.000 0.000 0.319 294 S C 0.241 174.904 174.600 0.106 0.000 1.154 294 S CA -0.575 57.665 58.200 0.067 0.000 0.857 294 S CB 1.438 64.677 63.200 0.064 0.000 1.279 294 S HN -0.002 nan 8.310 nan 0.000 0.593 295 E N 1.163 121.422 120.200 0.098 0.000 2.274 295 E HA 0.056 4.406 4.350 0.000 0.000 0.194 295 E C 1.427 178.120 176.600 0.156 0.000 0.996 295 E CA 1.583 58.058 56.400 0.125 0.000 0.840 295 E CB -0.312 29.444 29.700 0.094 0.000 0.772 295 E HN 0.816 nan 8.360 nan 0.000 0.491 296 T N -2.987 111.652 114.554 0.141 0.000 3.132 296 T HA 0.310 4.660 4.350 0.000 0.000 0.274 296 T C 0.217 175.020 174.700 0.171 0.000 1.011 296 T CA -0.529 61.661 62.100 0.149 0.000 0.899 296 T CB 0.146 69.081 68.868 0.112 0.000 1.089 296 T HN -0.109 nan 8.240 nan 0.000 0.543 297 Q N 1.234 121.152 119.800 0.198 0.000 2.418 297 Q HA 0.494 4.834 4.340 0.000 0.000 0.282 297 Q C -1.251 174.926 176.000 0.294 0.000 1.044 297 Q CA -1.122 54.798 55.803 0.195 0.000 0.813 297 Q CB 2.128 30.930 28.738 0.107 0.000 1.428 297 Q HN 0.635 nan 8.270 nan 0.000 0.402 298 H N -0.827 118.357 119.070 0.190 0.000 3.016 298 H HA 0.506 5.062 4.556 0.000 0.000 0.362 298 H C -1.428 174.043 175.328 0.238 0.000 1.233 298 H CA -0.962 55.230 56.048 0.241 0.000 1.124 298 H CB 1.939 31.919 29.762 0.364 0.000 1.850 298 H HN 0.582 nan 8.280 nan 0.000 0.549 299 E N 1.640 122.029 120.200 0.316 0.000 2.081 299 E HA 0.154 4.504 4.350 0.000 0.000 0.281 299 E C -1.586 175.273 176.600 0.431 0.000 0.986 299 E CA -0.627 55.906 56.400 0.221 0.000 0.796 299 E CB 0.164 29.992 29.700 0.213 0.000 1.085 299 E HN 0.417 nan 8.360 nan 0.000 0.398 300 Y N 6.199 126.570 120.300 0.117 0.000 2.425 300 Y HA 0.350 4.900 4.550 0.000 0.000 0.347 300 Y C -1.461 174.488 175.900 0.082 0.000 0.976 300 Y CA -1.229 56.986 58.100 0.191 0.000 1.190 300 Y CB -0.094 38.459 38.460 0.156 0.000 1.136 300 Y HN 0.392 nan 8.280 nan 0.000 0.517 301 F N 4.268 124.235 119.950 0.028 0.000 2.421 301 F HA 0.500 5.027 4.527 0.000 0.000 0.337 301 F C -0.150 175.584 175.800 -0.111 0.000 1.105 301 F CA -0.518 57.480 58.000 -0.004 0.000 1.049 301 F CB 1.593 40.666 39.000 0.122 0.000 1.139 301 F HN 0.350 nan 8.300 nan 0.000 0.479 302 Q N 2.509 122.366 119.800 0.096 0.000 2.309 302 Q HA 0.621 4.961 4.340 0.000 0.000 0.270 302 Q C -1.539 174.645 176.000 0.306 0.000 1.023 302 Q CA -0.693 55.158 55.803 0.080 0.000 0.758 302 Q CB 2.754 31.401 28.738 -0.151 0.000 1.247 302 Q HN 0.404 nan 8.270 nan 0.000 0.455 303 V N 4.071 124.234 119.914 0.414 0.000 2.483 303 V HA 0.471 4.591 4.120 0.000 0.000 0.297 303 V C -0.481 175.828 176.094 0.358 0.000 1.027 303 V CA -0.717 61.842 62.300 0.431 0.000 0.855 303 V CB 1.563 33.755 31.823 0.615 0.000 0.995 303 V HN 0.658 nan 8.190 nan 0.000 0.424 304 L N 4.357 125.733 121.223 0.255 0.000 2.295 304 L HA 0.622 4.963 4.340 0.000 0.000 0.285 304 L C -0.130 176.893 176.870 0.255 0.000 1.035 304 L CA -0.293 54.686 54.840 0.231 0.000 0.806 304 L CB 1.695 43.912 42.059 0.263 0.000 1.214 304 L HN 0.690 nan 8.230 nan 0.000 0.426 305 Q N 3.442 123.308 119.800 0.110 0.000 2.331 305 Q HA 0.532 4.872 4.340 0.000 0.000 0.267 305 Q C -1.096 174.754 176.000 -0.251 0.000 1.006 305 Q CA -0.858 54.938 55.803 -0.012 0.000 0.818 305 Q CB 2.192 30.981 28.738 0.085 0.000 1.276 305 Q HN 0.497 nan 8.270 nan 0.000 0.450 306 R N 2.506 122.715 120.500 -0.484 0.000 2.750 306 R HA 0.403 4.743 4.340 0.000 0.000 0.281 306 R C -1.319 174.772 176.300 -0.349 0.000 0.972 306 R CA -0.619 55.102 56.100 -0.631 0.000 0.912 306 R CB 1.132 30.563 30.300 -1.448 0.000 1.187 306 R HN 0.388 nan 8.270 nan 0.000 0.464 307 K N 2.200 122.458 120.400 -0.236 0.000 2.326 307 K HA 0.301 4.621 4.320 0.000 0.000 0.275 307 K C -0.500 176.029 176.600 -0.118 0.000 1.018 307 K CA -0.153 56.054 56.287 -0.134 0.000 0.962 307 K CB 0.913 33.357 32.500 -0.093 0.000 0.953 307 K HN 0.524 nan 8.250 nan 0.000 0.475 308 V N -0.739 119.137 119.914 -0.064 0.000 2.888 308 V HA 0.310 4.430 4.120 0.000 0.000 0.309 308 V C 0.467 176.551 176.094 -0.018 0.000 1.114 308 V CA -0.823 61.456 62.300 -0.034 0.000 0.940 308 V CB 1.990 33.808 31.823 -0.008 0.000 1.021 308 V HN 0.689 nan 8.190 nan 0.000 0.426 309 E N 3.112 123.305 120.200 -0.012 0.000 2.251 309 E HA 0.520 4.870 4.350 0.000 0.000 0.194 309 E C 0.734 177.331 176.600 -0.004 0.000 0.964 309 E CA 1.351 57.746 56.400 -0.008 0.000 0.868 309 E CB 0.740 30.436 29.700 -0.007 0.000 0.828 309 E HN 1.240 nan 8.360 nan 0.000 0.481 310 G N -0.972 107.825 108.800 -0.005 0.000 2.682 310 G HA2 0.286 4.246 3.960 0.000 0.000 0.303 310 G HA3 0.286 4.246 3.960 0.000 0.000 0.303 310 G C -2.221 172.671 174.900 -0.012 0.000 1.341 310 G CA -0.729 44.368 45.100 -0.005 0.000 0.784 310 G HN -0.216 nan 8.290 nan 0.000 0.497 311 P HA -0.107 nan 4.420 nan 0.000 0.217 311 P C 1.458 178.744 177.300 -0.025 0.000 1.151 311 P CA 1.453 64.539 63.100 -0.024 0.000 0.849 311 P CB 0.415 32.107 31.700 -0.014 0.000 0.787 312 E N -0.231 119.962 120.200 -0.011 0.000 2.077 312 E HA -0.183 4.167 4.350 0.000 0.000 0.193 312 E C 1.663 178.268 176.600 0.008 0.000 0.989 312 E CA 1.436 57.836 56.400 -0.002 0.000 0.800 312 E CB -0.932 28.770 29.700 0.003 0.000 0.746 312 E HN 0.203 nan 8.360 nan 0.000 0.452 313 D N -0.546 119.859 120.400 0.008 0.000 2.144 313 D HA -0.120 4.520 4.640 0.000 0.000 0.199 313 D C 2.015 178.342 176.300 0.044 0.000 0.984 313 D CA 1.034 55.050 54.000 0.027 0.000 0.834 313 D CB -0.109 40.697 40.800 0.009 0.000 0.955 313 D HN 0.115 nan 8.370 nan 0.000 0.465 314 V N 1.298 121.196 119.914 -0.027 0.000 2.295 314 V HA -0.247 3.873 4.120 0.000 0.000 0.246 314 V C 2.522 178.587 176.094 -0.050 0.000 1.049 314 V CA 1.627 63.849 62.300 -0.131 0.000 1.024 314 V CB -0.430 31.206 31.823 -0.311 0.000 0.648 314 V HN 0.153 nan 8.190 nan 0.000 0.447 315 K N -0.358 120.025 120.400 -0.028 0.000 2.057 315 K HA -0.182 4.138 4.320 0.000 0.000 0.207 315 K C 2.210 178.838 176.600 0.047 0.000 1.049 315 K CA 1.929 58.214 56.287 -0.004 0.000 0.931 315 K CB -0.289 32.207 32.500 -0.008 0.000 0.714 315 K HN 0.499 nan 8.250 nan 0.000 0.440 316 T N 0.956 115.557 114.554 0.078 0.000 2.708 316 T HA -0.162 4.188 4.350 0.000 0.000 0.266 316 T C 1.371 176.204 174.700 0.222 0.000 1.037 316 T CA 1.377 63.548 62.100 0.117 0.000 1.146 316 T CB -0.369 68.566 68.868 0.111 0.000 0.865 316 T HN 0.254 nan 8.240 nan 0.000 0.435 317 F N 2.230 122.232 119.950 0.086 0.000 2.134 317 F HA -0.042 4.485 4.527 0.000 0.000 0.299 317 F C 2.160 178.085 175.800 0.208 0.000 1.097 317 F CA 1.138 59.246 58.000 0.180 0.000 1.264 317 F CB -0.586 38.493 39.000 0.131 0.000 1.001 317 F HN 0.233 nan 8.300 nan 0.000 0.479 318 E N -0.377 119.838 120.200 0.026 0.000 2.110 318 E HA -0.177 4.173 4.350 0.000 0.000 0.193 318 E C 2.353 178.973 176.600 0.034 0.000 0.988 318 E CA 1.521 57.880 56.400 -0.069 0.000 0.804 318 E CB -0.366 29.311 29.700 -0.039 0.000 0.745 318 E HN 0.301 nan 8.360 nan 0.000 0.458 319 V N 1.560 121.503 119.914 0.049 0.000 2.307 319 V HA -0.237 3.883 4.120 0.000 0.000 0.245 319 V C 2.033 178.127 176.094 0.001 0.000 1.045 319 V CA 1.842 64.157 62.300 0.026 0.000 1.024 319 V CB -0.415 31.419 31.823 0.019 0.000 0.651 319 V HN 0.229 nan 8.190 nan 0.000 0.449 320 E N -0.629 119.588 120.200 0.029 0.000 2.110 320 E HA -0.229 4.121 4.350 0.000 0.000 0.193 320 E C 2.048 178.530 176.600 -0.196 0.000 0.988 320 E CA 1.427 57.735 56.400 -0.152 0.000 0.804 320 E CB -0.231 29.421 29.700 -0.080 0.000 0.745 320 E HN 0.593 nan 8.360 nan 0.000 0.458 321 F N 2.215 122.129 119.950 -0.059 0.000 2.069 321 F HA -0.234 4.293 4.527 0.000 0.000 0.298 321 F C 2.376 178.129 175.800 -0.078 0.000 1.113 321 F CA 1.948 59.944 58.000 -0.007 0.000 1.214 321 F CB -0.047 38.808 39.000 -0.241 0.000 0.978 321 F HN -0.103 nan 8.300 nan 0.000 0.474 322 E N 0.372 120.580 120.200 0.013 0.000 2.106 322 E HA -0.192 4.158 4.350 0.000 0.000 0.192 322 E C 1.903 178.426 176.600 -0.127 0.000 0.984 322 E CA 1.936 58.296 56.400 -0.067 0.000 0.806 322 E CB -0.273 29.432 29.700 0.007 0.000 0.750 322 E HN 0.626 nan 8.360 nan 0.000 0.458 323 E N -0.937 119.182 120.200 -0.135 0.000 2.340 323 E HA 0.066 4.416 4.350 0.000 0.000 0.194 323 E C 1.899 178.386 176.600 -0.189 0.000 0.996 323 E CA 0.263 56.578 56.400 -0.142 0.000 0.869 323 E CB 0.486 30.110 29.700 -0.125 0.000 0.835 323 E HN 0.071 nan 8.360 nan 0.000 0.493 324 R N -0.563 119.766 120.500 -0.285 0.000 4.142 324 R HA 0.049 4.389 4.340 0.000 0.000 0.135 324 R C 1.239 177.386 176.300 -0.255 0.000 0.823 324 R CA 0.037 55.953 56.100 -0.306 0.000 0.963 324 R CB -0.489 29.508 30.300 -0.506 0.000 1.474 324 R HN 0.052 nan 8.270 nan 0.000 0.460 325 W N 2.190 123.381 121.300 -0.182 0.000 2.290 325 W HA -0.270 4.390 4.660 0.000 0.000 0.328 325 W C 2.458 178.659 176.519 -0.529 0.000 1.272 325 W CA 1.300 58.455 57.345 -0.317 0.000 1.262 325 W CB -0.394 29.010 29.460 -0.094 0.000 1.151 325 W HN 0.232 nan 8.180 nan 0.000 0.473 326 R N 0.846 121.010 120.500 -0.560 0.000 2.103 326 R HA -0.204 4.136 4.340 0.000 0.000 0.234 326 R C 1.642 177.748 176.300 -0.324 0.000 1.132 326 R CA 2.556 58.234 56.100 -0.703 0.000 0.925 326 R CB -0.926 28.744 30.300 -1.050 0.000 0.842 326 R HN 0.138 nan 8.270 nan 0.000 0.430 327 D N 0.189 120.479 120.400 -0.184 0.000 2.149 327 D HA -0.095 4.545 4.640 0.000 0.000 0.201 327 D C 1.539 177.831 176.300 -0.014 0.000 0.972 327 D CA 0.969 54.973 54.000 0.005 0.000 0.835 327 D CB -0.298 40.495 40.800 -0.012 0.000 0.966 327 D HN 0.298 nan 8.370 nan 0.000 0.476 328 D N 0.138 120.477 120.400 -0.103 0.000 2.162 328 D HA 0.018 4.658 4.640 0.000 0.000 0.203 328 D C 1.766 177.874 176.300 -0.319 0.000 0.967 328 D CA 0.907 54.868 54.000 -0.065 0.000 0.840 328 D CB 0.214 41.057 40.800 0.071 0.000 0.972 328 D HN 0.148 nan 8.370 nan 0.000 0.482 329 A N 0.098 122.534 122.820 -0.641 0.000 2.010 329 A HA 0.160 4.480 4.320 0.000 0.000 0.210 329 A C 2.161 179.578 177.584 -0.280 0.000 1.479 329 A CA -0.104 51.420 52.037 -0.855 0.000 0.748 329 A CB -0.655 17.576 19.000 -1.281 0.000 1.125 329 A HN 0.071 nan 8.150 nan 0.000 0.522 330 L N -0.485 120.583 121.223 -0.258 0.000 2.129 330 L HA -0.215 4.125 4.340 0.000 0.000 0.212 330 L C 2.490 179.245 176.870 -0.192 0.000 1.087 330 L CA 1.335 56.057 54.840 -0.196 0.000 0.757 330 L CB -0.627 41.245 42.059 -0.313 0.000 0.896 330 L HN 0.501 nan 8.230 nan 0.000 0.434 331 H N -1.228 117.831 119.070 -0.018 0.000 2.367 331 H HA 0.127 4.683 4.556 0.000 0.000 0.304 331 H C 2.215 177.585 175.328 0.068 0.000 1.023 331 H CA 1.004 57.074 56.048 0.037 0.000 1.342 331 H CB -0.489 29.274 29.762 0.001 0.000 1.486 331 H HN 0.180 nan 8.280 nan 0.000 0.596 332 G N 0.160 109.065 108.800 0.174 0.000 2.475 332 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 332 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 332 G C 1.511 176.544 174.900 0.223 0.000 1.125 332 G CA 1.004 46.209 45.100 0.175 0.000 0.755 332 G HN 0.322 nan 8.290 nan 0.000 0.565 333 F N 0.651 120.618 119.950 0.028 0.000 2.399 333 F HA 0.265 4.792 4.527 0.000 0.000 0.282 333 F C 2.257 178.116 175.800 0.099 0.000 1.027 333 F CA 0.717 58.748 58.000 0.052 0.000 1.333 333 F CB -0.004 38.964 39.000 -0.055 0.000 1.132 333 F HN 0.100 nan 8.300 nan 0.000 0.590 334 N N 0.215 119.055 118.700 0.233 0.000 2.457 334 N HA -0.122 4.618 4.740 0.000 0.000 0.180 334 N C 0.975 176.628 175.510 0.237 0.000 1.050 334 N CA 0.700 53.898 53.050 0.247 0.000 0.906 334 N CB -0.072 38.652 38.487 0.396 0.000 0.968 334 N HN 0.170 nan 8.380 nan 0.000 0.445 335 D N 1.294 121.835 120.400 0.235 0.000 2.149 335 D HA -0.179 4.461 4.640 0.000 0.000 0.194 335 D C 1.187 177.604 176.300 0.195 0.000 1.001 335 D CA 1.129 55.287 54.000 0.263 0.000 0.849 335 D CB -0.240 40.726 40.800 0.277 0.000 0.939 335 D HN 0.246 nan 8.370 nan 0.000 0.449 336 D N 0.583 121.060 120.400 0.127 0.000 2.218 336 D HA -0.120 4.520 4.640 0.000 0.000 0.204 336 D C 1.442 177.373 176.300 -0.615 0.000 0.976 336 D CA 0.649 54.548 54.000 -0.169 0.000 0.853 336 D CB -0.197 40.556 40.800 -0.078 0.000 0.939 336 D HN 0.264 nan 8.370 nan 0.000 0.481 337 D N 0.139 120.429 120.400 -0.184 0.000 2.218 337 D HA -0.095 4.545 4.640 0.000 0.000 0.204 337 D C 2.237 178.403 176.300 -0.223 0.000 0.976 337 D CA 0.275 54.164 54.000 -0.184 0.000 0.853 337 D CB 0.170 40.989 40.800 0.032 0.000 0.939 337 D HN 0.104 nan 8.370 nan 0.000 0.481 338 V N 1.851 121.700 119.914 -0.108 0.000 2.237 338 V HA -0.210 3.910 4.120 0.000 0.000 0.245 338 V C 2.482 178.604 176.094 0.047 0.000 1.046 338 V CA 1.800 64.104 62.300 0.006 0.000 1.007 338 V CB -0.860 31.048 31.823 0.143 0.000 0.638 338 V HN 0.440 nan 8.190 nan 0.000 0.445 339 W N 0.816 122.149 121.300 0.055 0.000 2.519 339 W HA 0.073 4.733 4.660 0.000 0.000 0.266 339 W C 2.188 178.727 176.519 0.034 0.000 1.253 339 W CA 0.903 58.273 57.345 0.042 0.000 1.274 339 W CB -1.044 28.437 29.460 0.034 0.000 1.114 339 W HN 0.271 nan 8.180 nan 0.000 0.596 340 A N 2.101 124.663 122.820 -0.431 0.000 1.898 340 A HA -0.154 4.166 4.320 0.000 0.000 0.216 340 A C 2.244 179.764 177.584 -0.106 0.000 1.181 340 A CA 1.735 53.543 52.037 -0.383 0.000 0.620 340 A CB -0.750 17.894 19.000 -0.594 0.000 0.819 340 A HN 0.309 nan 8.150 nan 0.000 0.442 341 R N -0.188 120.260 120.500 -0.088 0.000 2.066 341 R HA -0.094 4.246 4.340 0.000 0.000 0.232 341 R C 2.030 178.363 176.300 0.055 0.000 1.131 341 R CA 1.530 57.615 56.100 -0.025 0.000 0.955 341 R CB -0.358 29.954 30.300 0.020 0.000 0.851 341 R HN 0.663 nan 8.270 nan 0.000 0.432 342 E N 0.725 120.987 120.200 0.103 0.000 2.204 342 E HA -0.124 4.226 4.350 0.000 0.000 0.194 342 E C 1.833 178.517 176.600 0.140 0.000 0.989 342 E CA 0.907 57.386 56.400 0.132 0.000 0.824 342 E CB -0.050 29.741 29.700 0.151 0.000 0.756 342 E HN 0.352 nan 8.360 nan 0.000 0.477 343 A N 1.010 123.927 122.820 0.161 0.000 2.121 343 A HA -0.173 4.147 4.320 0.000 0.000 0.218 343 A C 1.843 179.505 177.584 0.130 0.000 1.154 343 A CA 0.982 53.117 52.037 0.164 0.000 0.679 343 A CB -0.101 19.034 19.000 0.224 0.000 0.795 343 A HN 0.174 nan 8.150 nan 0.000 0.458 344 Q N -1.691 118.184 119.800 0.126 0.000 2.352 344 Q HA -0.016 4.324 4.340 0.000 0.000 0.212 344 Q C 1.892 178.028 176.000 0.226 0.000 0.888 344 Q CA 0.462 56.379 55.803 0.190 0.000 0.934 344 Q CB 0.097 28.915 28.738 0.133 0.000 1.093 344 Q HN 0.608 nan 8.270 nan 0.000 0.523 345 Q N 2.139 122.029 119.800 0.150 0.000 2.077 345 Q HA -0.263 4.077 4.340 0.000 0.000 0.206 345 Q C 1.730 177.814 176.000 0.140 0.000 0.989 345 Q CA 2.023 57.908 55.803 0.137 0.000 0.853 345 Q CB -0.046 28.764 28.738 0.120 0.000 0.907 345 Q HN 0.457 nan 8.270 nan 0.000 0.418 346 E N -1.391 118.892 120.200 0.137 0.000 2.031 346 E HA -0.196 4.154 4.350 0.000 0.000 0.193 346 E C 1.797 178.471 176.600 0.122 0.000 0.994 346 E CA 1.131 57.601 56.400 0.116 0.000 0.800 346 E CB -0.384 29.380 29.700 0.107 0.000 0.752 346 E HN 0.431 nan 8.360 nan 0.000 0.447 347 F N 0.475 120.411 119.950 -0.023 0.000 2.046 347 F HA -0.257 4.270 4.527 0.000 0.000 0.297 347 F C 1.889 177.542 175.800 -0.245 0.000 1.123 347 F CA 1.854 59.770 58.000 -0.142 0.000 1.199 347 F CB -0.732 38.153 39.000 -0.191 0.000 0.972 347 F HN 0.102 nan 8.300 nan 0.000 0.474 348 Y N -0.253 119.876 120.300 -0.284 0.000 2.286 348 Y HA 0.069 4.619 4.550 0.000 0.000 0.293 348 Y C 2.701 178.458 175.900 -0.238 0.000 1.124 348 Y CA 1.253 59.009 58.100 -0.573 0.000 1.178 348 Y CB -1.114 36.888 38.460 -0.764 0.000 1.010 348 Y HN 0.127 nan 8.280 nan 0.000 0.536 349 G N -0.704 108.144 108.800 0.081 0.000 2.464 349 G HA2 -0.102 3.858 3.960 0.000 0.000 0.217 349 G HA3 -0.102 3.858 3.960 0.000 0.000 0.217 349 G C 1.261 176.205 174.900 0.072 0.000 1.138 349 G CA 0.902 46.073 45.100 0.119 0.000 0.793 349 G HN 0.419 nan 8.290 nan 0.000 0.539 350 E N -0.926 119.287 120.200 0.022 0.000 2.414 350 E HA 0.163 4.513 4.350 0.000 0.000 0.208 350 E C 1.886 178.468 176.600 -0.030 0.000 0.820 350 E CA -0.292 56.115 56.400 0.013 0.000 1.143 350 E CB 0.496 30.214 29.700 0.030 0.000 1.150 350 E HN 0.141 nan 8.360 nan 0.000 0.540 351 R N 1.528 121.971 120.500 -0.096 0.000 2.426 351 R HA 0.057 4.397 4.340 0.000 0.000 0.263 351 R C -0.580 175.551 176.300 -0.281 0.000 0.961 351 R CA 0.129 56.144 56.100 -0.142 0.000 1.086 351 R CB 0.042 30.291 30.300 -0.085 0.000 1.186 351 R HN 0.034 nan 8.270 nan 0.000 0.537 352 D N 0.176 120.424 120.400 -0.253 0.000 2.737 352 D HA -0.142 4.498 4.640 0.000 0.000 0.238 352 D C 0.998 176.964 176.300 -0.557 0.000 1.157 352 D CA 0.842 54.708 54.000 -0.224 0.000 0.694 352 D CB -0.936 39.814 40.800 -0.084 0.000 1.021 352 D HN 0.444 nan 8.370 nan 0.000 0.420 353 G N -0.627 107.463 108.800 -1.183 0.000 2.509 353 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 353 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 353 G C 1.264 175.521 174.900 -1.072 0.000 1.124 353 G CA 0.602 44.426 45.100 -2.126 0.000 0.776 353 G HN 0.571 nan 8.290 nan 0.000 0.547 354 W N 1.408 122.528 121.300 -0.300 0.000 2.364 354 W HA -0.053 4.607 4.660 0.000 0.000 0.281 354 W C 2.791 179.378 176.519 0.113 0.000 1.219 354 W CA 1.278 58.699 57.345 0.127 0.000 1.220 354 W CB 0.091 29.675 29.460 0.207 0.000 1.127 354 W HN 0.325 nan 8.180 nan 0.000 0.556 355 S N -1.606 114.187 115.700 0.156 0.000 2.540 355 S HA 0.189 4.659 4.470 0.000 0.000 0.222 355 S C 1.264 175.893 174.600 0.049 0.000 1.008 355 S CA -0.265 58.007 58.200 0.120 0.000 0.939 355 S CB 0.051 63.299 63.200 0.080 0.000 0.865 355 S HN 0.178 nan 8.310 nan 0.000 0.499 356 K N 1.563 121.932 120.400 -0.052 0.000 2.334 356 K HA 0.128 4.449 4.320 0.000 0.000 0.195 356 K C 0.436 177.144 176.600 0.179 0.000 1.045 356 K CA 0.176 56.479 56.287 0.027 0.000 1.004 356 K CB 0.184 32.664 32.500 -0.034 0.000 0.837 356 K HN 0.719 nan 8.250 nan 0.000 0.510 357 E N 1.623 121.928 120.200 0.175 0.000 2.436 357 E HA -0.062 4.288 4.350 0.000 0.000 0.262 357 E C -0.642 176.068 176.600 0.184 0.000 1.063 357 E CA 0.255 56.807 56.400 0.253 0.000 0.944 357 E CB 0.338 30.209 29.700 0.286 0.000 0.950 357 E HN -0.001 nan 8.360 nan 0.000 0.444 358 Q N 2.130 122.014 119.800 0.141 0.000 2.464 358 Q HA 0.311 4.651 4.340 0.000 0.000 0.256 358 Q C -0.709 175.371 176.000 0.133 0.000 1.020 358 Q CA -0.312 55.559 55.803 0.113 0.000 0.716 358 Q CB 1.235 30.005 28.738 0.053 0.000 1.230 358 Q HN 0.484 nan 8.270 nan 0.000 0.494 359 L N 2.247 123.587 121.223 0.195 0.000 2.468 359 L HA 0.550 4.890 4.340 0.000 0.000 0.254 359 L C -0.069 177.002 176.870 0.335 0.000 1.171 359 L CA -0.685 54.318 54.840 0.270 0.000 0.809 359 L CB 0.140 42.343 42.059 0.239 0.000 1.155 359 L HN 0.443 nan 8.230 nan 0.000 0.473 360 F N -1.806 118.165 119.950 0.035 0.000 2.629 360 F HA 0.585 5.112 4.527 0.000 0.000 0.316 360 F C -2.405 173.402 175.800 0.013 0.000 1.081 360 F CA -2.909 55.101 58.000 0.017 0.000 0.954 360 F CB -0.161 38.839 39.000 0.000 0.000 1.337 360 F HN 0.126 nan 8.300 nan 0.000 0.474 361 P HA -0.208 nan 4.420 nan 0.000 0.225 361 P C -1.533 175.542 177.300 -0.375 0.000 1.154 361 P CA 3.259 66.220 63.100 -0.231 0.000 0.933 361 P CB -1.154 30.446 31.700 -0.167 0.000 0.790 362 P HA -0.131 nan 4.420 nan 0.000 0.219 362 P C 0.878 177.974 177.300 -0.340 0.000 1.146 362 P CA 1.403 64.204 63.100 -0.499 0.000 0.808 362 P CB -0.472 30.834 31.700 -0.657 0.000 0.779 363 D N -1.575 118.621 120.400 -0.339 0.000 2.378 363 D HA -0.088 4.552 4.640 0.000 0.000 0.222 363 D C 1.630 177.883 176.300 -0.078 0.000 0.980 363 D CA 0.572 54.499 54.000 -0.123 0.000 0.907 363 D CB -0.411 40.404 40.800 0.025 0.000 0.899 363 D HN 0.096 nan 8.370 nan 0.000 0.527 364 M N 1.114 120.659 119.600 -0.093 0.000 2.195 364 M HA -0.188 4.292 4.480 0.000 0.000 0.260 364 M C 2.260 178.549 176.300 -0.019 0.000 1.066 364 M CA 1.264 56.538 55.300 -0.044 0.000 1.089 364 M CB -0.634 31.931 32.600 -0.058 0.000 1.377 364 M HN 0.300 nan 8.290 nan 0.000 0.411 365 C N -1.485 117.787 119.300 -0.047 0.000 2.435 365 C HA -0.022 4.438 4.460 0.000 0.000 0.279 365 C C 2.479 177.591 174.990 0.203 0.000 1.321 365 C CA 0.392 59.429 59.018 0.033 0.000 1.752 365 C CB -1.703 25.899 27.740 -0.229 0.000 1.959 365 C HN 0.601 nan 8.230 nan 0.000 0.500 366 I N 1.345 121.959 120.570 0.072 0.000 2.353 366 I HA -0.118 4.052 4.170 0.000 0.000 0.248 366 I C 2.772 178.905 176.117 0.028 0.000 1.119 366 I CA 1.183 62.584 61.300 0.170 0.000 1.417 366 I CB -0.289 37.745 38.000 0.056 0.000 1.078 366 I HN 0.209 nan 8.210 nan 0.000 0.421 367 V N 1.031 120.902 119.914 -0.071 0.000 2.295 367 V HA -0.299 3.821 4.120 0.000 0.000 0.246 367 V C 2.390 178.394 176.094 -0.151 0.000 1.049 367 V CA 1.871 64.047 62.300 -0.206 0.000 1.024 367 V CB -0.685 31.117 31.823 -0.036 0.000 0.648 367 V HN 0.388 nan 8.190 nan 0.000 0.447 368 K N -0.567 119.824 120.400 -0.014 0.000 2.097 368 K HA -0.220 4.100 4.320 0.000 0.000 0.206 368 K C 2.067 178.646 176.600 -0.035 0.000 1.049 368 K CA 1.898 58.185 56.287 -0.001 0.000 0.933 368 K CB -0.300 32.228 32.500 0.046 0.000 0.717 368 K HN 0.768 nan 8.250 nan 0.000 0.442 369 W N 2.542 123.750 121.300 -0.152 0.000 2.381 369 W HA -0.141 4.519 4.660 0.000 0.000 0.301 369 W C 1.378 177.671 176.519 -0.377 0.000 1.205 369 W CA 0.995 58.198 57.345 -0.236 0.000 1.285 369 W CB -0.161 29.166 29.460 -0.222 0.000 1.133 369 W HN -0.054 nan 8.180 nan 0.000 0.521 370 R N 0.207 120.076 120.500 -1.051 0.000 2.081 370 R HA -0.118 4.222 4.340 0.000 0.000 0.235 370 R C 2.226 178.048 176.300 -0.797 0.000 1.131 370 R CA 2.244 57.408 56.100 -1.561 0.000 0.960 370 R CB -1.098 28.207 30.300 -1.658 0.000 0.856 370 R HN 0.137 nan 8.270 nan 0.000 0.436 371 T N 2.035 116.361 114.554 -0.381 0.000 2.737 371 T HA -0.107 4.243 4.350 0.000 0.000 0.265 371 T C 1.820 176.424 174.700 -0.160 0.000 1.038 371 T CA 1.019 63.075 62.100 -0.073 0.000 1.144 371 T CB -0.215 68.676 68.868 0.038 0.000 0.866 371 T HN 0.088 nan 8.240 nan 0.000 0.434 372 L N 1.421 122.498 121.223 -0.243 0.000 2.046 372 L HA 0.123 4.463 4.340 0.000 0.000 0.208 372 L C 2.557 179.255 176.870 -0.288 0.000 1.077 372 L CA 1.824 56.534 54.840 -0.216 0.000 0.747 372 L CB -0.941 41.017 42.059 -0.169 0.000 0.896 372 L HN 0.210 nan 8.230 nan 0.000 0.432 373 A N -1.689 120.809 122.820 -0.537 0.000 1.930 373 A HA -0.184 4.136 4.320 0.000 0.000 0.217 373 A C 2.506 179.956 177.584 -0.224 0.000 1.175 373 A CA 1.678 53.397 52.037 -0.531 0.000 0.627 373 A CB -1.042 17.395 19.000 -0.939 0.000 0.815 373 A HN 0.510 nan 8.150 nan 0.000 0.443 374 S N -0.891 114.761 115.700 -0.081 0.000 2.399 374 S HA -0.139 4.331 4.470 0.000 0.000 0.231 374 S C 1.896 176.515 174.600 0.031 0.000 1.022 374 S CA 1.523 59.791 58.200 0.114 0.000 0.983 374 S CB -0.260 63.043 63.200 0.172 0.000 0.803 374 S HN 0.563 nan 8.310 nan 0.000 0.480 375 E N 0.528 120.703 120.200 -0.042 0.000 2.102 375 E HA 0.115 4.465 4.350 0.000 0.000 0.190 375 E C 1.855 178.426 176.600 -0.049 0.000 0.971 375 E CA 0.599 56.977 56.400 -0.038 0.000 0.821 375 E CB -0.032 29.637 29.700 -0.051 0.000 0.777 375 E HN 0.327 nan 8.360 nan 0.000 0.460 376 R N 0.318 120.765 120.500 -0.089 0.000 2.362 376 R HA 0.206 4.546 4.340 0.000 0.000 0.227 376 R C 0.821 177.144 176.300 0.039 0.000 0.905 376 R CA 0.082 56.179 56.100 -0.006 0.000 1.067 376 R CB -0.344 29.924 30.300 -0.054 0.000 1.078 376 R HN -0.034 nan 8.270 nan 0.000 0.516 377 G N 1.130 109.744 108.800 -0.310 0.000 2.353 377 G HA2 -0.063 3.897 3.960 0.000 0.000 0.239 377 G HA3 -0.063 3.897 3.960 0.000 0.000 0.239 377 G C 0.564 175.417 174.900 -0.077 0.000 1.295 377 G CA -0.360 44.348 45.100 -0.653 0.000 0.884 377 G HN 0.207 nan 8.290 nan 0.000 0.537 378 R N 1.485 122.074 120.500 0.149 0.000 2.299 378 R HA 0.174 4.514 4.340 0.000 0.000 0.197 378 R C 1.052 177.382 176.300 0.049 0.000 0.971 378 R CA 0.661 56.754 56.100 -0.010 0.000 1.030 378 R CB 0.383 30.477 30.300 -0.343 0.000 0.932 378 R HN 0.582 nan 8.270 nan 0.000 0.477 379 G N -0.232 108.675 108.800 0.179 0.000 2.655 379 G HA2 0.349 4.309 3.960 0.000 0.000 0.296 379 G HA3 0.349 4.309 3.960 0.000 0.000 0.296 379 G C -1.635 173.461 174.900 0.327 0.000 1.485 379 G CA -0.583 44.629 45.100 0.187 0.000 0.869 379 G HN -0.093 nan 8.290 nan 0.000 0.540 380 V N 2.470 122.519 119.914 0.225 0.000 2.384 380 V HA 0.550 4.670 4.120 0.000 0.000 0.287 380 V C -0.251 175.892 176.094 0.081 0.000 1.020 380 V CA -0.945 61.473 62.300 0.197 0.000 0.850 380 V CB 1.509 33.434 31.823 0.168 0.000 0.987 380 V HN 0.614 nan 8.190 nan 0.000 0.436 381 R N 3.651 124.163 120.500 0.021 0.000 2.233 381 R HA 0.653 4.993 4.340 0.000 0.000 0.334 381 R C 0.162 176.449 176.300 -0.021 0.000 1.037 381 R CA -0.089 56.001 56.100 -0.017 0.000 0.920 381 R CB 1.369 31.628 30.300 -0.068 0.000 1.137 381 R HN 0.822 nan 8.270 nan 0.000 0.492 382 A N 0.000 122.820 122.820 -0.001 0.000 2.254 382 A HA 0.000 4.320 4.320 0.000 0.000 0.244 382 A CA 0.000 52.038 52.037 0.002 0.000 0.836 382 A CB 0.000 19.006 19.000 0.009 0.000 0.831 382 A HN 0.000 nan 8.150 nan 0.000 0.486