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 1qv6_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE QVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDRFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.584 174.600 -0.027 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 2 T N 1.316 115.848 114.554 -0.036 0.000 3.065 2 T HA 0.607 5.084 4.350 0.212 0.000 0.252 2 T C 0.858 175.520 174.700 -0.063 0.000 1.099 2 T CA 0.497 62.558 62.100 -0.065 0.000 1.063 2 T CB -0.291 68.512 68.868 -0.108 0.000 0.948 2 T HN 0.888 nan 8.240 nan 0.000 0.506 3 A N 1.085 123.880 122.820 -0.042 0.000 2.566 3 A HA 0.477 4.923 4.320 0.212 0.000 0.245 3 A C 1.778 179.338 177.584 -0.040 0.000 1.056 3 A CA 0.367 52.382 52.037 -0.038 0.000 0.757 3 A CB -1.200 17.785 19.000 -0.026 0.000 0.979 3 A HN 1.482 nan 8.150 nan 0.000 0.508 4 G N 1.841 110.615 108.800 -0.044 0.000 2.184 4 G HA2 -0.258 3.829 3.960 0.212 0.000 0.264 4 G HA3 -0.258 3.829 3.960 0.212 0.000 0.264 4 G C 0.209 175.082 174.900 -0.043 0.000 0.975 4 G CA 1.094 46.169 45.100 -0.041 0.000 0.642 4 G HN 0.913 nan 8.290 nan 0.000 0.536 5 K N -0.444 119.925 120.400 -0.053 0.000 2.281 5 K HA 0.675 5.122 4.320 0.212 0.000 0.242 5 K C 0.366 176.926 176.600 -0.067 0.000 0.971 5 K CA -1.043 55.212 56.287 -0.053 0.000 0.834 5 K CB 2.594 35.063 32.500 -0.052 0.000 1.181 5 K HN 0.013 nan 8.250 nan 0.000 0.435 6 V N 2.749 122.630 119.914 -0.055 0.000 2.655 6 V HA 0.056 4.303 4.120 0.212 0.000 0.300 6 V C 0.233 176.277 176.094 -0.084 0.000 1.044 6 V CA 0.245 62.510 62.300 -0.058 0.000 1.095 6 V CB 0.170 31.975 31.823 -0.030 0.000 0.952 6 V HN 0.531 nan 8.190 nan 0.000 0.485 7 I N 5.163 125.663 120.570 -0.117 0.000 2.377 7 I HA 0.392 4.689 4.170 0.212 0.000 0.293 7 I C 0.118 176.190 176.117 -0.076 0.000 0.987 7 I CA -0.602 60.597 61.300 -0.168 0.000 1.185 7 I CB 1.471 39.231 38.000 -0.400 0.000 1.341 7 I HN 0.534 nan 8.210 nan 0.000 0.455 8 K N 5.920 126.298 120.400 -0.037 0.000 2.211 8 K HA 0.596 5.043 4.320 0.212 0.000 0.275 8 K C -0.800 175.835 176.600 0.059 0.000 1.024 8 K CA -0.492 55.812 56.287 0.028 0.000 0.887 8 K CB 1.497 34.019 32.500 0.036 0.000 1.084 8 K HN 0.773 nan 8.250 nan 0.000 0.463 9 C N 0.074 119.443 119.300 0.116 0.000 3.332 9 C HA 0.545 5.132 4.460 0.212 0.000 0.329 9 C C -1.414 173.686 174.990 0.183 0.000 1.434 9 C CA -1.366 57.758 59.018 0.176 0.000 1.314 9 C CB 1.312 29.225 27.740 0.289 0.000 1.664 9 C HN 0.520 nan 8.230 nan 0.000 0.457 10 K N 1.132 121.662 120.400 0.217 0.000 2.174 10 K HA 0.808 5.255 4.320 0.212 0.000 0.275 10 K C 0.052 176.844 176.600 0.319 0.000 1.015 10 K CA 0.304 56.745 56.287 0.258 0.000 0.933 10 K CB 1.439 34.125 32.500 0.310 0.000 1.025 10 K HN 1.203 nan 8.250 nan 0.000 0.463 11 A N 0.727 123.726 122.820 0.298 0.000 2.566 11 A HA 0.757 5.204 4.320 0.212 0.000 0.292 11 A C -1.344 176.429 177.584 0.315 0.000 1.112 11 A CA -0.715 51.522 52.037 0.333 0.000 0.707 11 A CB 1.617 20.657 19.000 0.068 0.000 1.302 11 A HN 0.566 nan 8.150 nan 0.000 0.409 12 A N 0.825 123.866 122.820 0.369 0.000 2.341 12 A HA 0.580 5.027 4.320 0.212 0.000 0.326 12 A C -0.473 177.196 177.584 0.142 0.000 1.402 12 A CA -0.302 51.821 52.037 0.142 0.000 0.957 12 A CB -0.322 18.614 19.000 -0.107 0.000 1.151 12 A HN 1.053 nan 8.150 nan 0.000 0.533 13 V N 3.471 123.404 119.914 0.032 0.000 2.465 13 V HA 0.277 4.524 4.120 0.212 0.000 0.279 13 V C -0.121 175.855 176.094 -0.198 0.000 1.045 13 V CA -0.396 61.777 62.300 -0.211 0.000 0.938 13 V CB 1.340 32.864 31.823 -0.499 0.000 0.986 13 V HN 0.757 nan 8.190 nan 0.000 0.467 14 L N 4.806 125.887 121.223 -0.236 0.000 2.283 14 L HA 0.425 4.892 4.340 0.212 0.000 0.281 14 L C 0.014 176.727 176.870 -0.262 0.000 1.033 14 L CA 0.267 54.958 54.840 -0.249 0.000 0.848 14 L CB 0.782 42.680 42.059 -0.269 0.000 1.226 14 L HN 0.728 nan 8.230 nan 0.000 0.429 15 W N 2.480 123.735 121.300 -0.075 0.000 2.576 15 W HA 0.205 4.993 4.660 0.212 0.000 0.270 15 W C 0.792 177.278 176.519 -0.055 0.000 1.255 15 W CA -0.036 57.283 57.345 -0.043 0.000 1.314 15 W CB 0.503 29.941 29.460 -0.037 0.000 1.101 15 W HN 0.480 nan 8.180 nan 0.000 0.595 16 E N -0.343 119.919 120.200 0.103 0.000 2.375 16 E HA 0.101 4.578 4.350 0.212 0.000 0.280 16 E C -0.977 175.585 176.600 -0.062 0.000 0.972 16 E CA -0.625 55.794 56.400 0.032 0.000 0.782 16 E CB 1.377 31.105 29.700 0.047 0.000 1.229 16 E HN -0.166 nan 8.360 nan 0.000 0.439 17 E N 1.753 121.915 120.200 -0.063 0.000 2.418 17 E HA 0.001 4.478 4.350 0.212 0.000 0.261 17 E C -0.463 176.076 176.600 -0.101 0.000 1.070 17 E CA 0.539 56.882 56.400 -0.094 0.000 0.931 17 E CB 0.422 30.086 29.700 -0.061 0.000 0.954 17 E HN 0.455 nan 8.360 nan 0.000 0.439 18 K N 0.196 120.520 120.400 -0.127 0.000 3.209 18 K HA -0.187 4.260 4.320 0.212 0.000 0.289 18 K C -0.644 175.881 176.600 -0.125 0.000 1.191 18 K CA 0.839 57.060 56.287 -0.110 0.000 0.851 18 K CB -0.676 31.786 32.500 -0.065 0.000 1.242 18 K HN 0.262 nan 8.250 nan 0.000 0.480 19 K N -0.195 120.096 120.400 -0.180 0.000 2.340 19 K HA 0.472 4.919 4.320 0.212 0.000 0.244 19 K C -2.622 173.808 176.600 -0.282 0.000 0.973 19 K CA -2.336 53.851 56.287 -0.167 0.000 0.828 19 K CB 1.136 33.571 32.500 -0.108 0.000 1.226 19 K HN -0.268 nan 8.250 nan 0.000 0.437 20 P HA 0.109 nan 4.420 nan 0.000 0.269 20 P C -0.426 176.721 177.300 -0.255 0.000 1.215 20 P CA -0.000 62.974 63.100 -0.209 0.000 0.780 20 P CB 0.210 31.866 31.700 -0.072 0.000 0.898 21 F N -0.162 119.671 119.950 -0.194 0.000 2.459 21 F HA 0.175 4.829 4.527 0.211 0.000 0.346 21 F C 1.494 177.239 175.800 -0.092 0.000 1.128 21 F CA 0.411 58.308 58.000 -0.171 0.000 1.268 21 F CB 0.336 39.177 39.000 -0.265 0.000 1.161 21 F HN 0.104 nan 8.300 nan 0.000 0.583 22 S N 4.111 119.910 115.700 0.166 0.000 2.420 22 S HA 0.443 5.040 4.470 0.212 0.000 0.313 22 S C -0.541 174.126 174.600 0.112 0.000 1.079 22 S CA -0.844 57.451 58.200 0.158 0.000 1.104 22 S CB -0.282 63.108 63.200 0.316 0.000 0.969 22 S HN 0.391 nan 8.310 nan 0.000 0.471 23 I N 6.115 126.708 120.570 0.038 0.000 2.363 23 I HA 0.326 4.623 4.170 0.212 0.000 0.292 23 I C 0.515 176.678 176.117 0.075 0.000 1.075 23 I CA 0.242 61.546 61.300 0.007 0.000 1.333 23 I CB -0.267 37.666 38.000 -0.111 0.000 1.415 23 I HN 0.811 nan 8.210 nan 0.000 0.502 24 E N 4.476 124.748 120.200 0.121 0.000 2.447 24 E HA 0.377 4.854 4.350 0.212 0.000 0.279 24 E C -1.150 175.535 176.600 0.141 0.000 1.053 24 E CA -0.996 55.483 56.400 0.132 0.000 0.840 24 E CB 1.400 31.197 29.700 0.162 0.000 1.409 24 E HN 0.424 nan 8.360 nan 0.000 0.461 25 E N 1.005 121.283 120.200 0.130 0.000 2.360 25 E HA 0.290 4.767 4.350 0.212 0.000 0.269 25 E C -0.409 176.266 176.600 0.126 0.000 1.022 25 E CA -0.549 55.926 56.400 0.125 0.000 0.887 25 E CB 1.075 30.838 29.700 0.105 0.000 0.990 25 E HN 0.449 nan 8.360 nan 0.000 0.426 26 V N 0.688 120.676 119.914 0.124 0.000 3.074 26 V HA 0.565 4.812 4.120 0.212 0.000 0.314 26 V C -0.768 175.407 176.094 0.134 0.000 1.117 26 V CA -0.964 61.411 62.300 0.125 0.000 1.014 26 V CB 1.905 33.790 31.823 0.102 0.000 1.057 26 V HN 0.711 nan 8.190 nan 0.000 0.438 27 E N 0.984 121.268 120.200 0.140 0.000 2.151 27 E HA 0.640 5.117 4.350 0.212 0.000 0.275 27 E C -1.446 175.236 176.600 0.136 0.000 0.936 27 E CA -0.730 55.735 56.400 0.107 0.000 0.777 27 E CB 2.334 32.080 29.700 0.076 0.000 1.108 27 E HN 0.612 nan 8.360 nan 0.000 0.401 28 V N 2.518 122.481 119.914 0.082 0.000 2.357 28 V HA 0.401 4.648 4.120 0.212 0.000 0.284 28 V C 0.286 176.348 176.094 -0.054 0.000 1.018 28 V CA -0.809 61.505 62.300 0.024 0.000 0.841 28 V CB 1.182 33.043 31.823 0.063 0.000 0.991 28 V HN 0.799 nan 8.190 nan 0.000 0.437 29 A N 8.223 130.994 122.820 -0.082 0.000 2.425 29 A HA 0.662 5.109 4.320 0.212 0.000 0.242 29 A C -2.139 175.395 177.584 -0.083 0.000 1.077 29 A CA -1.042 50.952 52.037 -0.072 0.000 0.781 29 A CB -0.111 18.848 19.000 -0.068 0.000 1.020 29 A HN 0.637 nan 8.150 nan 0.000 0.494 30 P HA 0.230 nan 4.420 nan 0.000 0.272 30 P C -2.689 174.574 177.300 -0.062 0.000 1.230 30 P CA -1.304 61.756 63.100 -0.065 0.000 0.788 30 P CB -0.349 31.317 31.700 -0.055 0.000 0.949 31 P HA 0.140 nan 4.420 nan 0.000 0.271 31 P C -0.127 177.141 177.300 -0.053 0.000 1.220 31 P CA 0.226 63.294 63.100 -0.053 0.000 0.768 31 P CB 0.871 32.545 31.700 -0.043 0.000 0.848 32 K N 1.635 122.004 120.400 -0.051 0.000 2.488 32 K HA 0.517 4.964 4.320 0.212 0.000 0.255 32 K C 0.530 177.095 176.600 -0.059 0.000 1.036 32 K CA -0.792 55.466 56.287 -0.048 0.000 0.990 32 K CB 0.272 32.749 32.500 -0.038 0.000 1.304 32 K HN 0.475 nan 8.250 nan 0.000 0.505 33 A N 1.386 124.168 122.820 -0.064 0.000 2.587 33 A HA -0.070 4.376 4.320 0.212 0.000 0.235 33 A C 0.005 177.546 177.584 -0.073 0.000 1.044 33 A CA 0.397 52.356 52.037 -0.131 0.000 0.754 33 A CB -0.559 18.394 19.000 -0.079 0.000 0.968 33 A HN 0.887 nan 8.150 nan 0.000 0.509 34 H N -0.306 118.747 119.070 -0.029 0.000 2.899 34 H HA -0.134 4.549 4.556 0.212 0.000 0.282 34 H C 0.022 175.329 175.328 -0.035 0.000 1.198 34 H CA 1.631 57.661 56.048 -0.030 0.000 1.140 34 H CB -1.514 28.229 29.762 -0.031 0.000 1.317 34 H HN 0.899 nan 8.280 nan 0.000 0.375 35 E N -0.298 119.907 120.200 0.009 0.000 2.281 35 E HA 0.711 5.188 4.350 0.212 0.000 0.262 35 E C -0.275 176.316 176.600 -0.014 0.000 0.933 35 E CA -1.040 55.356 56.400 -0.005 0.000 0.809 35 E CB 2.911 32.594 29.700 -0.028 0.000 1.242 35 E HN -0.030 nan 8.360 nan 0.000 0.418 36 V N 1.459 121.367 119.914 -0.010 0.000 2.686 36 V HA 0.393 4.640 4.120 0.212 0.000 0.306 36 V C -0.692 175.404 176.094 0.002 0.000 1.065 36 V CA -0.795 61.502 62.300 -0.004 0.000 0.894 36 V CB 1.880 33.705 31.823 0.003 0.000 1.004 36 V HN 0.540 nan 8.190 nan 0.000 0.424 37 R N 4.184 124.690 120.500 0.010 0.000 2.294 37 R HA 0.767 5.234 4.340 0.212 0.000 0.319 37 R C -1.310 175.032 176.300 0.070 0.000 0.984 37 R CA -0.397 55.725 56.100 0.036 0.000 0.861 37 R CB 1.041 31.357 30.300 0.026 0.000 1.104 37 R HN 0.727 nan 8.270 nan 0.000 0.451 38 I N 3.771 124.386 120.570 0.076 0.000 2.465 38 I HA 0.280 4.577 4.170 0.212 0.000 0.291 38 I C -0.345 175.729 176.117 -0.072 0.000 1.014 38 I CA -0.880 60.428 61.300 0.013 0.000 1.093 38 I CB 2.046 40.029 38.000 -0.028 0.000 1.267 38 I HN 0.483 nan 8.210 nan 0.000 0.431 39 K N 6.317 126.601 120.400 -0.194 0.000 2.276 39 K HA 0.383 4.830 4.320 0.212 0.000 0.285 39 K C -0.491 175.799 176.600 -0.517 0.000 1.062 39 K CA -0.603 55.293 56.287 -0.652 0.000 0.918 39 K CB 0.857 33.049 32.500 -0.515 0.000 1.055 39 K HN 0.464 nan 8.250 nan 0.000 0.477 40 M N 4.267 123.431 119.600 -0.727 0.000 2.242 40 M HA 0.059 4.666 4.480 0.212 0.000 0.344 40 M C 0.047 176.043 176.300 -0.507 0.000 1.140 40 M CA 0.229 55.113 55.300 -0.693 0.000 1.160 40 M CB 1.591 33.467 32.600 -1.207 0.000 1.491 40 M HN 0.579 nan 8.290 nan 0.000 0.459 41 V N 2.017 121.848 119.914 -0.139 0.000 3.013 41 V HA 0.562 4.809 4.120 0.212 0.000 0.238 41 V C 0.093 176.360 176.094 0.289 0.000 1.161 41 V CA 0.728 63.072 62.300 0.073 0.000 1.170 41 V CB 0.431 32.263 31.823 0.015 0.000 0.917 41 V HN 0.891 nan 8.190 nan 0.000 0.478 42 A N -0.900 122.078 122.820 0.263 0.000 2.574 42 A HA 0.747 5.194 4.320 0.212 0.000 0.297 42 A C -0.727 177.011 177.584 0.256 0.000 1.062 42 A CA -0.092 52.084 52.037 0.231 0.000 0.686 42 A CB 2.089 21.149 19.000 0.101 0.000 1.285 42 A HN 0.045 nan 8.150 nan 0.000 0.403 43 T N 0.168 114.858 114.554 0.226 0.000 2.916 43 T HA 0.679 5.156 4.350 0.212 0.000 0.305 43 T C 0.053 174.841 174.700 0.146 0.000 1.119 43 T CA 0.321 62.560 62.100 0.232 0.000 1.008 43 T CB 1.412 70.535 68.868 0.425 0.000 1.129 43 T HN 1.682 nan 8.240 nan 0.000 0.480 44 G N 2.466 111.333 108.800 0.112 0.000 2.437 44 G HA2 0.653 4.740 3.960 0.212 0.000 0.319 44 G HA3 0.653 4.740 3.960 0.212 0.000 0.319 44 G C -0.550 174.399 174.900 0.082 0.000 1.158 44 G CA -0.763 44.369 45.100 0.054 0.000 0.899 44 G HN 0.841 nan 8.290 nan 0.000 0.502 45 I N 1.035 121.589 120.570 -0.027 0.000 2.301 45 I HA 0.189 4.485 4.170 0.212 0.000 0.292 45 I C 0.341 176.399 176.117 -0.098 0.000 1.046 45 I CA -0.348 60.879 61.300 -0.121 0.000 1.282 45 I CB 0.847 38.541 38.000 -0.510 0.000 1.409 45 I HN 0.323 nan 8.210 nan 0.000 0.484 46 C N 6.404 125.713 119.300 0.015 0.000 2.366 46 C HA 0.369 4.956 4.460 0.212 0.000 0.345 46 C C 2.011 177.075 174.990 0.123 0.000 1.209 46 C CA -0.652 58.406 59.018 0.066 0.000 2.050 46 C CB 1.317 29.112 27.740 0.092 0.000 2.359 46 C HN 0.958 nan 8.230 nan 0.000 0.527 47 R N 2.311 122.873 120.500 0.103 0.000 2.139 47 R HA -0.084 4.383 4.340 0.212 0.000 0.243 47 R C 2.087 178.487 176.300 0.167 0.000 1.145 47 R CA 2.554 58.724 56.100 0.115 0.000 0.976 47 R CB -0.699 29.656 30.300 0.092 0.000 0.866 47 R HN 0.835 nan 8.270 nan 0.000 0.449 48 S N 0.735 116.551 115.700 0.193 0.000 2.383 48 S HA -0.126 4.471 4.470 0.212 0.000 0.229 48 S C 1.204 175.933 174.600 0.215 0.000 1.030 48 S CA 1.448 59.751 58.200 0.171 0.000 1.002 48 S CB -0.316 62.926 63.200 0.070 0.000 0.829 48 S HN 0.476 nan 8.310 nan 0.000 0.467 49 D N 1.043 121.657 120.400 0.356 0.000 2.144 49 D HA -0.125 4.642 4.640 0.212 0.000 0.199 49 D C 1.577 178.142 176.300 0.442 0.000 0.984 49 D CA 1.138 55.367 54.000 0.382 0.000 0.834 49 D CB -0.374 40.834 40.800 0.679 0.000 0.955 49 D HN 0.381 nan 8.370 nan 0.000 0.465 50 D N 0.715 121.419 120.400 0.506 0.000 2.144 50 D HA -0.126 4.641 4.640 0.212 0.000 0.200 50 D C 2.023 178.435 176.300 0.186 0.000 0.978 50 D CA 0.878 55.137 54.000 0.431 0.000 0.833 50 D CB 0.127 41.154 40.800 0.378 0.000 0.961 50 D HN 0.113 nan 8.370 nan 0.000 0.470 51 Q N -0.507 119.377 119.800 0.139 0.000 2.170 51 Q HA -0.107 4.360 4.340 0.212 0.000 0.203 51 Q C 2.271 178.284 176.000 0.022 0.000 0.976 51 Q CA 0.978 56.824 55.803 0.072 0.000 0.858 51 Q CB 0.123 28.903 28.738 0.069 0.000 0.907 51 Q HN 0.237 nan 8.270 nan 0.000 0.433 52 V N -0.069 119.838 119.914 -0.011 0.000 2.343 52 V HA -0.234 4.013 4.120 0.212 0.000 0.247 52 V C 2.160 178.191 176.094 -0.105 0.000 1.051 52 V CA 1.460 63.696 62.300 -0.107 0.000 1.036 52 V CB -0.423 31.223 31.823 -0.296 0.000 0.654 52 V HN 0.202 nan 8.190 nan 0.000 0.451 53 V N -0.296 119.561 119.914 -0.095 0.000 2.343 53 V HA -0.232 4.015 4.120 0.212 0.000 0.247 53 V C 2.484 178.516 176.094 -0.102 0.000 1.051 53 V CA 2.325 64.521 62.300 -0.174 0.000 1.036 53 V CB -0.762 30.917 31.823 -0.240 0.000 0.654 53 V HN 0.546 nan 8.190 nan 0.000 0.451 54 S N -0.431 115.246 115.700 -0.038 0.000 2.447 54 S HA 0.073 4.670 4.470 0.212 0.000 0.233 54 S C 1.743 176.329 174.600 -0.023 0.000 1.006 54 S CA 1.046 59.234 58.200 -0.019 0.000 0.957 54 S CB -0.071 63.137 63.200 0.013 0.000 0.773 54 S HN 1.002 nan 8.310 nan 0.000 0.507 55 G N 0.837 109.619 108.800 -0.030 0.000 2.159 55 G HA2 -0.326 3.761 3.960 0.212 0.000 0.256 55 G HA3 -0.326 3.761 3.960 0.212 0.000 0.256 55 G C 0.915 175.811 174.900 -0.007 0.000 0.977 55 G CA 0.999 46.085 45.100 -0.024 0.000 0.652 55 G HN 0.671 nan 8.290 nan 0.000 0.531 56 T N -2.413 112.144 114.554 0.004 0.000 3.023 56 T HA 0.419 4.896 4.350 0.212 0.000 0.266 56 T C 0.919 175.630 174.700 0.018 0.000 1.093 56 T CA 1.254 63.362 62.100 0.013 0.000 1.129 56 T CB 0.416 69.297 68.868 0.022 0.000 0.899 56 T HN 1.020 nan 8.240 nan 0.000 0.491 57 L N 2.495 123.729 121.223 0.020 0.000 2.298 57 L HA 0.627 5.094 4.340 0.212 0.000 0.284 57 L C -0.971 175.915 176.870 0.027 0.000 1.013 57 L CA -1.239 53.621 54.840 0.034 0.000 0.824 57 L CB 1.692 43.785 42.059 0.057 0.000 1.221 57 L HN -0.037 nan 8.230 nan 0.000 0.418 58 V N 4.606 124.539 119.914 0.032 0.000 2.407 58 V HA 0.671 4.918 4.120 0.212 0.000 0.278 58 V C 0.291 176.410 176.094 0.042 0.000 1.037 58 V CA -0.162 62.149 62.300 0.019 0.000 0.900 58 V CB 1.222 33.051 31.823 0.010 0.000 0.983 58 V HN 0.894 nan 8.190 nan 0.000 0.459 59 T N 5.847 120.412 114.554 0.020 0.000 2.889 59 T HA 0.504 4.981 4.350 0.212 0.000 0.315 59 T C -2.973 171.688 174.700 -0.065 0.000 1.291 59 T CA -1.316 60.803 62.100 0.031 0.000 1.028 59 T CB 2.184 71.160 68.868 0.181 0.000 1.235 59 T HN 0.420 nan 8.240 nan 0.000 0.491 60 P HA 0.284 nan 4.420 nan 0.000 0.264 60 P C -0.770 176.360 177.300 -0.284 0.000 1.193 60 P CA -0.024 62.851 63.100 -0.374 0.000 0.763 60 P CB 0.221 31.372 31.700 -0.916 0.000 0.810 61 L N 5.300 126.469 121.223 -0.090 0.000 2.352 61 L HA 0.575 5.042 4.340 0.212 0.000 0.269 61 L C -1.834 175.170 176.870 0.223 0.000 1.034 61 L CA -2.340 52.532 54.840 0.054 0.000 0.806 61 L CB 0.904 42.972 42.059 0.015 0.000 1.244 61 L HN 0.245 nan 8.230 nan 0.000 0.447 62 P HA 0.312 nan 4.420 nan 0.000 0.276 62 P C -1.031 176.278 177.300 0.015 0.000 1.252 62 P CA -0.299 62.810 63.100 0.016 0.000 0.802 62 P CB 2.136 33.743 31.700 -0.156 0.000 1.035 63 V N 1.334 121.178 119.914 -0.116 0.000 3.087 63 V HA 0.438 4.685 4.120 0.212 0.000 0.306 63 V C -1.129 174.877 176.094 -0.147 0.000 1.187 63 V CA -1.062 61.207 62.300 -0.052 0.000 0.999 63 V CB 2.219 34.037 31.823 -0.009 0.000 1.049 63 V HN 0.344 nan 8.190 nan 0.000 0.431 64 I N 5.233 125.701 120.570 -0.171 0.000 2.307 64 I HA 0.622 4.919 4.170 0.212 0.000 0.289 64 I C 0.708 176.790 176.117 -0.059 0.000 1.021 64 I CA -0.050 61.137 61.300 -0.188 0.000 1.224 64 I CB 1.337 39.000 38.000 -0.561 0.000 1.376 64 I HN 0.841 nan 8.210 nan 0.000 0.470 65 A N 4.917 127.714 122.820 -0.038 0.000 2.529 65 A HA 0.908 5.355 4.320 0.212 0.000 0.269 65 A C 0.460 177.648 177.584 -0.660 0.000 1.509 65 A CA 0.017 51.903 52.037 -0.252 0.000 0.857 65 A CB 0.194 19.076 19.000 -0.197 0.000 1.531 65 A HN 0.986 nan 8.150 nan 0.000 0.541 66 G N -1.720 106.494 108.800 -0.976 0.000 3.055 66 G HA2 0.254 4.341 3.960 0.212 0.000 0.686 66 G HA3 0.254 4.341 3.960 0.212 0.000 0.686 66 G C -0.292 174.564 174.900 -0.073 0.000 1.087 66 G CA 0.359 44.732 45.100 -1.211 0.000 0.779 66 G HN 2.221 nan 8.290 nan 0.000 0.599 67 H N 0.046 119.065 119.070 -0.085 0.000 3.854 67 H HA 0.280 4.963 4.556 0.212 0.000 0.264 67 H C 0.186 175.565 175.328 0.086 0.000 1.170 67 H CA 0.481 56.538 56.048 0.015 0.000 1.167 67 H CB 0.690 30.410 29.762 -0.069 0.000 1.558 67 H HN 0.615 nan 8.280 nan 0.000 0.751 68 E N 1.614 121.627 120.200 -0.311 0.000 2.063 68 E HA 0.626 5.103 4.350 0.212 0.000 0.265 68 E C -1.076 175.536 176.600 0.020 0.000 0.919 68 E CA -0.516 55.820 56.400 -0.107 0.000 0.756 68 E CB 0.804 30.390 29.700 -0.189 0.000 1.120 68 E HN 0.502 nan 8.360 nan 0.000 0.414 69 A N 2.818 125.675 122.820 0.062 0.000 2.581 69 A HA 0.884 5.331 4.320 0.212 0.000 0.290 69 A C -1.664 175.953 177.584 0.054 0.000 1.119 69 A CA -0.203 51.881 52.037 0.078 0.000 0.670 69 A CB 1.568 20.623 19.000 0.092 0.000 1.280 69 A HN 0.614 nan 8.150 nan 0.000 0.425 70 A N -0.911 121.935 122.820 0.044 0.000 2.572 70 A HA 0.989 5.436 4.320 0.212 0.000 0.295 70 A C -0.054 177.522 177.584 -0.012 0.000 1.072 70 A CA 0.093 52.139 52.037 0.016 0.000 0.691 70 A CB 1.451 20.460 19.000 0.015 0.000 1.291 70 A HN 2.590 nan 8.150 nan 0.000 0.404 71 G N -0.553 108.227 108.800 -0.033 0.000 2.650 71 G HA2 0.592 4.679 3.960 0.212 0.000 0.310 71 G HA3 0.592 4.679 3.960 0.212 0.000 0.310 71 G C -1.760 173.106 174.900 -0.055 0.000 1.270 71 G CA -0.475 44.580 45.100 -0.074 0.000 0.810 71 G HN 0.813 nan 8.290 nan 0.000 0.493 72 I N 0.761 121.286 120.570 -0.074 0.000 2.466 72 I HA 0.322 4.619 4.170 0.212 0.000 0.289 72 I C -0.052 176.048 176.117 -0.028 0.000 1.026 72 I CA -0.994 60.281 61.300 -0.041 0.000 1.078 72 I CB 2.296 40.274 38.000 -0.037 0.000 1.249 72 I HN 0.184 nan 8.210 nan 0.000 0.429 73 V N 6.048 125.957 119.914 -0.008 0.000 2.557 73 V HA -0.058 4.189 4.120 0.212 0.000 0.301 73 V C 1.328 177.438 176.094 0.027 0.000 1.026 73 V CA 0.476 62.781 62.300 0.008 0.000 1.137 73 V CB 0.584 32.411 31.823 0.007 0.000 0.917 73 V HN 0.866 nan 8.190 nan 0.000 0.484 74 E N 3.483 123.718 120.200 0.058 0.000 2.127 74 E HA 0.012 4.489 4.350 0.212 0.000 0.191 74 E C 0.696 177.321 176.600 0.042 0.000 0.964 74 E CA 1.113 57.565 56.400 0.088 0.000 0.832 74 E CB 0.779 30.604 29.700 0.207 0.000 0.790 74 E HN 0.851 nan 8.360 nan 0.000 0.465 75 S N -0.049 115.667 115.700 0.026 0.000 2.588 75 S HA 0.589 5.186 4.470 0.212 0.000 0.269 75 S C -0.333 174.263 174.600 -0.007 0.000 1.157 75 S CA -0.951 57.249 58.200 0.001 0.000 0.824 75 S CB 1.166 64.358 63.200 -0.013 0.000 1.126 75 S HN 0.261 nan 8.310 nan 0.000 0.464 76 I N -0.747 119.812 120.570 -0.018 0.000 2.569 76 I HA 0.896 5.193 4.170 0.212 0.000 0.296 76 I C 0.442 176.531 176.117 -0.046 0.000 1.028 76 I CA -1.065 60.219 61.300 -0.027 0.000 1.082 76 I CB 1.489 39.474 38.000 -0.025 0.000 1.264 76 I HN 0.858 nan 8.210 nan 0.000 0.429 77 G N 2.996 111.761 108.800 -0.059 0.000 2.651 77 G HA2 0.164 4.251 3.960 0.212 0.000 0.260 77 G HA3 0.164 4.251 3.960 0.212 0.000 0.260 77 G C -0.443 174.381 174.900 -0.127 0.000 1.216 77 G CA -0.521 44.528 45.100 -0.085 0.000 0.913 77 G HN 0.922 nan 8.290 nan 0.000 0.535 78 E N -0.602 119.509 120.200 -0.148 0.000 2.415 78 E HA 0.326 4.802 4.350 0.212 0.000 0.263 78 E C 1.305 177.704 176.600 -0.335 0.000 0.995 78 E CA 0.782 57.076 56.400 -0.177 0.000 0.915 78 E CB -0.044 29.574 29.700 -0.137 0.000 0.951 78 E HN 1.085 nan 8.360 nan 0.000 0.449 79 G N 2.813 111.454 108.800 -0.265 0.000 2.195 79 G HA2 -0.268 3.819 3.960 0.212 0.000 0.246 79 G HA3 -0.268 3.819 3.960 0.212 0.000 0.246 79 G C 0.203 174.985 174.900 -0.197 0.000 0.984 79 G CA 0.069 44.972 45.100 -0.329 0.000 0.633 79 G HN 0.551 nan 8.290 nan 0.000 0.525 80 V N 1.956 121.778 119.914 -0.154 0.000 2.572 80 V HA 0.462 4.709 4.120 0.212 0.000 0.291 80 V C 1.605 177.704 176.094 0.009 0.000 1.039 80 V CA 1.516 63.809 62.300 -0.012 0.000 1.055 80 V CB 1.289 33.099 31.823 -0.023 0.000 0.969 80 V HN 0.821 nan 8.190 nan 0.000 0.482 81 T N -1.520 113.059 114.554 0.041 0.000 3.016 81 T HA -0.010 4.466 4.350 0.212 0.000 0.271 81 T C 1.211 175.924 174.700 0.022 0.000 0.968 81 T CA 0.482 62.599 62.100 0.028 0.000 0.891 81 T CB 0.230 69.120 68.868 0.037 0.000 1.149 81 T HN 0.701 nan 8.240 nan 0.000 0.524 82 T N 0.534 115.103 114.554 0.025 0.000 3.014 82 T HA 0.460 4.937 4.350 0.212 0.000 0.250 82 T C 0.594 175.302 174.700 0.013 0.000 1.060 82 T CA 0.407 62.518 62.100 0.018 0.000 1.040 82 T CB -0.119 68.760 68.868 0.019 0.000 0.971 82 T HN 0.612 nan 8.240 nan 0.000 0.497 83 V N -1.684 118.237 119.914 0.011 0.000 3.130 83 V HA 0.845 5.092 4.120 0.212 0.000 0.310 83 V C -1.367 174.729 176.094 0.004 0.000 1.158 83 V CA -1.693 60.611 62.300 0.007 0.000 1.029 83 V CB 2.246 34.073 31.823 0.007 0.000 1.057 83 V HN 0.221 nan 8.190 nan 0.000 0.436 84 R N 1.109 121.611 120.500 0.003 0.000 2.808 84 R HA 0.641 5.108 4.340 0.212 0.000 0.272 84 R C -2.999 173.302 176.300 0.002 0.000 0.995 84 R CA -2.050 54.050 56.100 0.001 0.000 0.917 84 R CB 2.432 32.733 30.300 0.001 0.000 1.217 84 R HN 0.519 nan 8.270 nan 0.000 0.471 85 P HA -0.036 nan 4.420 nan 0.000 0.264 85 P C 0.539 177.843 177.300 0.007 0.000 1.183 85 P CA 1.180 64.284 63.100 0.006 0.000 0.763 85 P CB 0.532 32.235 31.700 0.005 0.000 0.807 86 G N 1.653 110.458 108.800 0.008 0.000 2.225 86 G HA2 -0.209 3.878 3.960 0.212 0.000 0.254 86 G HA3 -0.209 3.878 3.960 0.212 0.000 0.254 86 G C 0.045 174.947 174.900 0.003 0.000 0.988 86 G CA -0.145 44.958 45.100 0.006 0.000 0.625 86 G HN 0.510 nan 8.290 nan 0.000 0.527 87 D N 1.248 121.650 120.400 0.003 0.000 2.372 87 D HA 0.416 5.183 4.640 0.212 0.000 0.243 87 D C 0.788 177.088 176.300 -0.000 0.000 1.121 87 D CA 0.214 54.215 54.000 0.002 0.000 0.898 87 D CB 0.684 41.486 40.800 0.003 0.000 1.202 87 D HN 0.331 nan 8.370 nan 0.000 0.428 88 K N 0.595 120.996 120.400 0.001 0.000 2.249 88 K HA 0.424 4.871 4.320 0.212 0.000 0.280 88 K C -0.279 176.322 176.600 0.002 0.000 1.033 88 K CA -0.574 55.712 56.287 -0.001 0.000 0.946 88 K CB 1.079 33.582 32.500 0.004 0.000 1.005 88 K HN 0.258 nan 8.250 nan 0.000 0.469 89 V N -0.053 119.860 119.914 -0.002 0.000 3.147 89 V HA 0.590 4.837 4.120 0.212 0.000 0.306 89 V C -0.780 175.317 176.094 0.005 0.000 1.209 89 V CA -1.131 61.171 62.300 0.002 0.000 1.023 89 V CB 1.785 33.607 31.823 -0.001 0.000 1.059 89 V HN 0.619 nan 8.190 nan 0.000 0.435 90 I N 2.843 123.420 120.570 0.012 0.000 2.418 90 I HA 0.530 4.827 4.170 0.212 0.000 0.287 90 I C -2.577 173.547 176.117 0.011 0.000 1.008 90 I CA -2.159 59.153 61.300 0.020 0.000 1.104 90 I CB 2.867 40.889 38.000 0.037 0.000 1.264 90 I HN 0.503 nan 8.210 nan 0.000 0.438 91 P HA 0.212 nan 4.420 nan 0.000 0.271 91 P C -1.047 176.244 177.300 -0.016 0.000 1.218 91 P CA -0.130 62.976 63.100 0.011 0.000 0.780 91 P CB 0.543 32.267 31.700 0.040 0.000 0.901 92 L N 3.645 124.827 121.223 -0.068 0.000 2.294 92 L HA 0.359 4.826 4.340 0.212 0.000 0.283 92 L C 1.296 178.038 176.870 -0.214 0.000 1.015 92 L CA -0.646 54.063 54.840 -0.219 0.000 0.831 92 L CB 0.634 42.558 42.059 -0.225 0.000 1.217 92 L HN 0.406 nan 8.230 nan 0.000 0.420 93 F N 0.187 119.994 119.950 -0.238 0.000 2.407 93 F HA 0.074 4.726 4.527 0.208 0.000 0.299 93 F C 0.777 176.462 175.800 -0.192 0.000 1.097 93 F CA -0.009 57.871 58.000 -0.200 0.000 1.422 93 F CB -0.390 38.507 39.000 -0.171 0.000 1.067 93 F HN 0.244 nan 8.300 nan 0.000 0.539 94 T N 4.356 118.451 114.554 -0.765 0.000 2.770 94 T HA 0.374 4.851 4.350 0.212 0.000 0.297 94 T C -2.476 172.042 174.700 -0.304 0.000 0.997 94 T CA -1.478 60.375 62.100 -0.413 0.000 0.949 94 T CB 1.588 70.160 68.868 -0.493 0.000 0.941 94 T HN -0.105 nan 8.240 nan 0.000 0.457 95 P HA 0.240 nan 4.420 nan 0.000 0.275 95 P C -0.730 176.510 177.300 -0.100 0.000 1.266 95 P CA -0.610 62.410 63.100 -0.134 0.000 0.793 95 P CB 0.606 32.239 31.700 -0.112 0.000 1.074 96 Q N 0.027 119.785 119.800 -0.070 0.000 2.786 96 Q HA 0.244 4.711 4.340 0.212 0.000 0.240 96 Q C 0.467 176.443 176.000 -0.040 0.000 0.928 96 Q CA -0.446 55.334 55.803 -0.038 0.000 0.721 96 Q CB 0.074 28.808 28.738 -0.007 0.000 1.318 96 Q HN 0.634 nan 8.270 nan 0.000 0.474 97 C N 0.967 120.236 119.300 -0.051 0.000 2.448 97 C HA 0.361 4.948 4.460 0.212 0.000 0.280 97 C C 1.682 176.647 174.990 -0.041 0.000 1.398 97 C CA 0.817 59.801 59.018 -0.055 0.000 1.774 97 C CB -1.076 26.623 27.740 -0.069 0.000 1.888 97 C HN 1.071 nan 8.230 nan 0.000 0.519 98 G N 0.773 109.558 108.800 -0.025 0.000 2.189 98 G HA2 -0.314 3.773 3.960 0.212 0.000 0.267 98 G HA3 -0.314 3.773 3.960 0.212 0.000 0.267 98 G C 0.904 175.796 174.900 -0.015 0.000 0.975 98 G CA 0.969 46.062 45.100 -0.012 0.000 0.644 98 G HN 0.654 nan 8.290 nan 0.000 0.537 99 K N -0.668 119.717 120.400 -0.025 0.000 2.399 99 K HA 0.244 4.691 4.320 0.212 0.000 0.196 99 K C 1.907 178.494 176.600 -0.021 0.000 1.117 99 K CA 0.518 56.789 56.287 -0.025 0.000 0.965 99 K CB 0.383 32.859 32.500 -0.039 0.000 0.983 99 K HN 0.689 nan 8.250 nan 0.000 0.531 100 C N 0.278 119.563 119.300 -0.026 0.000 2.553 100 C HA 0.321 4.908 4.460 0.212 0.000 0.345 100 C C 1.793 176.780 174.990 -0.005 0.000 1.369 100 C CA -0.746 58.257 59.018 -0.026 0.000 2.447 100 C CB 0.922 28.634 27.740 -0.047 0.000 2.358 100 C HN 0.433 nan 8.230 nan 0.000 0.676 101 R N 0.048 120.547 120.500 -0.002 0.000 2.120 101 R HA -0.055 4.412 4.340 0.212 0.000 0.234 101 R C 1.834 178.164 176.300 0.050 0.000 1.123 101 R CA 1.804 57.918 56.100 0.024 0.000 0.975 101 R CB -0.271 30.040 30.300 0.018 0.000 0.866 101 R HN 0.794 nan 8.270 nan 0.000 0.446 102 V N -0.511 119.415 119.914 0.020 0.000 2.323 102 V HA -0.269 3.978 4.120 0.212 0.000 0.244 102 V C 2.386 178.519 176.094 0.065 0.000 1.041 102 V CA 1.520 63.838 62.300 0.031 0.000 1.025 102 V CB -0.373 31.448 31.823 -0.003 0.000 0.656 102 V HN 0.504 nan 8.190 nan 0.000 0.451 103 C N 0.061 119.382 119.300 0.034 0.000 2.411 103 C HA -0.171 4.416 4.460 0.212 0.000 0.279 103 C C 2.624 177.648 174.990 0.058 0.000 1.288 103 C CA 1.097 60.139 59.018 0.040 0.000 1.764 103 C CB -1.106 26.639 27.740 0.010 0.000 1.974 103 C HN 0.528 nan 8.230 nan 0.000 0.498 104 K N -0.904 119.532 120.400 0.060 0.000 2.418 104 K HA -0.015 4.432 4.320 0.212 0.000 0.195 104 K C 0.864 177.510 176.600 0.078 0.000 1.035 104 K CA 0.142 56.461 56.287 0.054 0.000 1.003 104 K CB -0.106 32.414 32.500 0.034 0.000 0.793 104 K HN 0.623 nan 8.250 nan 0.000 0.494 105 H N 1.356 120.435 119.070 0.014 0.000 2.610 105 H HA 0.055 4.739 4.556 0.213 0.000 0.336 105 H C -1.987 173.353 175.328 0.021 0.000 1.087 105 H CA -1.793 54.264 56.048 0.016 0.000 1.405 105 H CB 1.656 31.430 29.762 0.019 0.000 1.460 105 H HN -0.149 nan 8.280 nan 0.000 0.538 106 P HA -0.115 nan 4.420 nan 0.000 0.219 106 P C 0.717 178.072 177.300 0.092 0.000 1.146 106 P CA 1.153 64.216 63.100 -0.061 0.000 0.808 106 P CB 0.544 32.155 31.700 -0.149 0.000 0.779 107 E N -0.908 119.482 120.200 0.317 0.000 2.340 107 E HA 0.141 4.618 4.350 0.212 0.000 0.198 107 E C 1.392 178.106 176.600 0.190 0.000 0.961 107 E CA 0.245 56.795 56.400 0.250 0.000 0.905 107 E CB -0.415 29.439 29.700 0.256 0.000 0.884 107 E HN 0.120 nan 8.360 nan 0.000 0.491 108 G N 2.485 111.421 108.800 0.227 0.000 2.527 108 G HA2 0.125 4.211 3.960 0.212 0.000 0.248 108 G HA3 0.125 4.211 3.960 0.212 0.000 0.248 108 G C 0.568 175.529 174.900 0.102 0.000 1.231 108 G CA -0.091 45.046 45.100 0.062 0.000 0.838 108 G HN 0.186 nan 8.290 nan 0.000 0.570 109 N N -0.072 118.695 118.700 0.112 0.000 2.075 109 N HA 0.001 4.868 4.740 0.212 0.000 0.226 109 N C -0.093 175.530 175.510 0.188 0.000 1.343 109 N CA -0.416 52.718 53.050 0.141 0.000 0.881 109 N CB 0.303 38.885 38.487 0.159 0.000 1.100 109 N HN 0.293 nan 8.380 nan 0.000 0.495 110 F N 3.686 123.634 119.950 -0.002 0.000 2.652 110 F HA 0.328 4.987 4.527 0.220 0.000 0.352 110 F C 0.567 176.353 175.800 -0.023 0.000 1.259 110 F CA -1.729 56.264 58.000 -0.013 0.000 1.249 110 F CB -0.846 38.145 39.000 -0.015 0.000 1.628 110 F HN 0.133 nan 8.300 nan 0.000 0.654 111 C N 5.654 124.881 119.300 -0.121 0.000 2.611 111 C HA 0.027 4.614 4.460 0.212 0.000 0.416 111 C C 1.998 176.783 174.990 -0.342 0.000 1.366 111 C CA -0.397 58.513 59.018 -0.180 0.000 1.761 111 C CB -0.626 27.040 27.740 -0.124 0.000 2.619 111 C HN 0.865 nan 8.230 nan 0.000 0.606 112 L N 4.174 125.250 121.223 -0.244 0.000 2.450 112 L HA -0.046 4.420 4.340 0.212 0.000 0.224 112 L C 2.175 178.909 176.870 -0.227 0.000 1.149 112 L CA 1.017 55.706 54.840 -0.251 0.000 0.816 112 L CB -0.524 41.448 42.059 -0.146 0.000 0.932 112 L HN 0.710 nan 8.230 nan 0.000 0.449 113 K N 0.739 121.019 120.400 -0.199 0.000 2.444 113 K HA 0.042 4.489 4.320 0.212 0.000 0.193 113 K C 0.310 176.803 176.600 -0.177 0.000 1.024 113 K CA -0.087 56.105 56.287 -0.158 0.000 1.077 113 K CB -0.628 31.799 32.500 -0.122 0.000 0.833 113 K HN 0.518 nan 8.250 nan 0.000 0.517 114 N N 0.848 119.387 118.700 -0.269 0.000 2.344 114 N HA -0.105 4.762 4.740 0.212 0.000 0.236 114 N C 0.053 175.472 175.510 -0.152 0.000 1.279 114 N CA 0.122 53.029 53.050 -0.239 0.000 0.882 114 N CB 0.505 38.730 38.487 -0.438 0.000 1.110 114 N HN -0.200 nan 8.380 nan 0.000 0.436 115 D N -0.049 120.304 120.400 -0.078 0.000 2.559 115 D HA 0.103 4.870 4.640 0.212 0.000 0.234 115 D C 0.398 176.695 176.300 -0.006 0.000 1.226 115 D CA -0.341 53.634 54.000 -0.043 0.000 0.830 115 D CB -0.016 40.761 40.800 -0.037 0.000 1.028 115 D HN 0.548 nan 8.370 nan 0.000 0.492 116 L N -0.670 120.582 121.223 0.049 0.000 2.286 116 L HA 0.265 4.732 4.340 0.212 0.000 0.203 116 L C 1.864 178.831 176.870 0.161 0.000 1.068 116 L CA 1.220 56.138 54.840 0.131 0.000 0.811 116 L CB -0.493 41.743 42.059 0.295 0.000 0.989 116 L HN -0.110 nan 8.230 nan 0.000 0.467 117 S N -0.169 115.651 115.700 0.200 0.000 2.368 117 S HA 0.074 4.671 4.470 0.212 0.000 0.224 117 S C 0.947 175.594 174.600 0.079 0.000 1.029 117 S CA 1.191 59.494 58.200 0.172 0.000 0.988 117 S CB -0.132 63.170 63.200 0.170 0.000 0.838 117 S HN 0.300 nan 8.310 nan 0.000 0.462 118 M N 1.518 121.144 119.600 0.044 0.000 2.067 118 M HA 0.333 4.940 4.480 0.212 0.000 0.214 118 M C -3.105 173.206 176.300 0.019 0.000 0.891 118 M CA -1.967 53.348 55.300 0.025 0.000 0.697 118 M CB 0.910 33.517 32.600 0.012 0.000 1.616 118 M HN -0.143 nan 8.290 nan 0.000 0.354 119 P HA 0.222 nan 4.420 nan 0.000 0.267 119 P C 0.354 177.665 177.300 0.018 0.000 1.205 119 P CA 0.129 63.246 63.100 0.029 0.000 0.765 119 P CB 0.854 32.584 31.700 0.051 0.000 0.828 120 R N 2.148 122.666 120.500 0.029 0.000 2.279 120 R HA 0.232 4.699 4.340 0.212 0.000 0.195 120 R C 1.084 177.441 176.300 0.094 0.000 0.905 120 R CA 0.413 56.539 56.100 0.045 0.000 1.044 120 R CB 0.084 30.415 30.300 0.052 0.000 1.056 120 R HN 0.746 nan 8.270 nan 0.000 0.535 121 G N 2.377 111.250 108.800 0.121 0.000 2.272 121 G HA2 -0.288 3.799 3.960 0.212 0.000 0.280 121 G HA3 -0.288 3.799 3.960 0.212 0.000 0.280 121 G C 0.109 175.221 174.900 0.353 0.000 1.067 121 G CA 0.761 46.011 45.100 0.250 0.000 0.902 121 G HN 0.450 nan 8.290 nan 0.000 0.500 122 T N -3.567 111.087 114.554 0.167 0.000 2.742 122 T HA 0.813 5.290 4.350 0.212 0.000 0.282 122 T C 0.692 175.269 174.700 -0.204 0.000 1.025 122 T CA -1.137 60.982 62.100 0.031 0.000 1.020 122 T CB 1.500 70.387 68.868 0.032 0.000 1.317 122 T HN 0.125 nan 8.240 nan 0.000 0.538 123 M N 1.252 120.633 119.600 -0.365 0.000 2.103 123 M HA 0.250 4.857 4.480 0.212 0.000 0.291 123 M C 1.754 177.965 176.300 -0.148 0.000 1.216 123 M CA -0.314 54.798 55.300 -0.313 0.000 1.132 123 M CB 0.136 32.565 32.600 -0.285 0.000 1.396 123 M HN 0.700 nan 8.290 nan 0.000 0.479 124 Q N 1.141 120.872 119.800 -0.114 0.000 2.197 124 Q HA -0.189 4.278 4.340 0.212 0.000 0.207 124 Q C 1.036 176.999 176.000 -0.061 0.000 0.984 124 Q CA 1.839 57.595 55.803 -0.078 0.000 0.869 124 Q CB -0.557 28.140 28.738 -0.068 0.000 0.906 124 Q HN 0.735 nan 8.270 nan 0.000 0.426 125 D N -1.249 119.114 120.400 -0.061 0.000 2.352 125 D HA 0.027 4.794 4.640 0.212 0.000 0.232 125 D C 1.014 177.295 176.300 -0.032 0.000 1.055 125 D CA 0.831 54.806 54.000 -0.041 0.000 0.891 125 D CB -0.297 40.482 40.800 -0.034 0.000 0.897 125 D HN 0.288 nan 8.370 nan 0.000 0.529 126 G N -0.222 108.558 108.800 -0.035 0.000 2.159 126 G HA2 -0.250 3.837 3.960 0.212 0.000 0.256 126 G HA3 -0.250 3.837 3.960 0.212 0.000 0.256 126 G C 0.413 175.314 174.900 0.002 0.000 0.977 126 G CA 0.737 45.832 45.100 -0.009 0.000 0.652 126 G HN 0.881 nan 8.290 nan 0.000 0.531 127 T N -2.654 111.887 114.554 -0.021 0.000 2.910 127 T HA 0.776 5.253 4.350 0.212 0.000 0.287 127 T C -0.091 174.602 174.700 -0.012 0.000 1.050 127 T CA 0.313 62.408 62.100 -0.007 0.000 1.011 127 T CB 2.194 71.054 68.868 -0.012 0.000 1.195 127 T HN 1.090 nan 8.240 nan 0.000 0.540 128 S N -0.741 114.987 115.700 0.046 0.000 2.549 128 S HA 0.475 5.072 4.470 0.212 0.000 0.297 128 S C 0.574 175.239 174.600 0.109 0.000 1.115 128 S CA -0.919 57.382 58.200 0.168 0.000 1.059 128 S CB 0.816 64.132 63.200 0.193 0.000 1.046 128 S HN 0.644 nan 8.310 nan 0.000 0.506 129 R N 2.045 122.640 120.500 0.159 0.000 2.362 129 R HA 0.246 4.713 4.340 0.212 0.000 0.227 129 R C -1.027 175.115 176.300 -0.262 0.000 0.905 129 R CA 0.189 56.210 56.100 -0.132 0.000 1.067 129 R CB -0.341 29.802 30.300 -0.262 0.000 1.078 129 R HN 0.505 nan 8.270 nan 0.000 0.516 130 F N -0.108 119.861 119.950 0.032 0.000 2.495 130 F HA 0.393 5.046 4.527 0.211 0.000 0.327 130 F C 0.400 176.187 175.800 -0.022 0.000 1.103 130 F CA -0.584 57.392 58.000 -0.041 0.000 0.949 130 F CB 2.061 40.974 39.000 -0.144 0.000 1.142 130 F HN -0.350 nan 8.300 nan 0.000 0.457 131 T N 2.041 116.720 114.554 0.208 0.000 2.886 131 T HA 0.492 4.969 4.350 0.212 0.000 0.292 131 T C -1.541 173.238 174.700 0.133 0.000 1.012 131 T CA -0.596 61.584 62.100 0.134 0.000 0.982 131 T CB 1.555 70.482 68.868 0.099 0.000 1.018 131 T HN 0.746 nan 8.240 nan 0.000 0.451 132 C N 4.098 123.483 119.300 0.142 0.000 2.608 132 C HA 0.592 5.179 4.460 0.212 0.000 0.325 132 C C 0.591 175.745 174.990 0.275 0.000 1.147 132 C CA -0.533 58.600 59.018 0.193 0.000 1.359 132 C CB -0.052 27.790 27.740 0.171 0.000 1.912 132 C HN 1.098 nan 8.230 nan 0.000 0.466 133 R N 3.762 124.388 120.500 0.210 0.000 3.627 133 R HA -0.196 4.271 4.340 0.212 0.000 0.281 133 R C 1.146 177.517 176.300 0.119 0.000 1.140 133 R CA 1.085 57.273 56.100 0.147 0.000 0.761 133 R CB -2.006 28.372 30.300 0.129 0.000 1.181 133 R HN 2.009 nan 8.270 nan 0.000 0.472 134 G N -0.241 108.627 108.800 0.113 0.000 2.175 134 G HA2 -0.387 3.700 3.960 0.212 0.000 0.265 134 G HA3 -0.387 3.700 3.960 0.212 0.000 0.265 134 G C 0.028 174.986 174.900 0.097 0.000 0.979 134 G CA 1.138 46.291 45.100 0.088 0.000 0.663 134 G HN 0.424 nan 8.290 nan 0.000 0.533 135 K N 0.720 121.204 120.400 0.141 0.000 2.156 135 K HA 0.560 5.007 4.320 0.212 0.000 0.254 135 K C -2.632 174.034 176.600 0.111 0.000 0.950 135 K CA -2.274 54.096 56.287 0.138 0.000 0.849 135 K CB 2.001 34.632 32.500 0.217 0.000 1.100 135 K HN -0.051 nan 8.250 nan 0.000 0.434 136 P HA 0.119 nan 4.420 nan 0.000 0.271 136 P C -0.711 176.572 177.300 -0.028 0.000 1.216 136 P CA -0.090 63.023 63.100 0.022 0.000 0.776 136 P CB 0.479 32.165 31.700 -0.023 0.000 0.881 137 I N 2.528 123.089 120.570 -0.015 0.000 2.530 137 I HA 0.304 4.601 4.170 0.212 0.000 0.297 137 I C 0.715 176.826 176.117 -0.009 0.000 1.011 137 I CA -0.809 60.443 61.300 -0.082 0.000 1.107 137 I CB 0.915 38.822 38.000 -0.154 0.000 1.285 137 I HN 0.419 nan 8.210 nan 0.000 0.436 138 H N 4.099 123.211 119.070 0.070 0.000 2.615 138 H HA 0.249 4.933 4.556 0.212 0.000 0.363 138 H C 0.220 175.664 175.328 0.193 0.000 1.148 138 H CA 0.189 56.341 56.048 0.172 0.000 1.401 138 H CB 0.678 30.514 29.762 0.124 0.000 1.461 138 H HN 0.405 nan 8.280 nan 0.000 0.588 139 H N 1.016 120.308 119.070 0.371 0.000 2.534 139 H HA 0.116 4.799 4.556 0.211 0.000 0.364 139 H C -0.763 174.768 175.328 0.339 0.000 1.328 139 H CA -0.084 56.180 56.048 0.361 0.000 1.415 139 H CB 1.081 31.012 29.762 0.282 0.000 1.573 139 H HN 0.373 nan 8.280 nan 0.000 0.601 140 F N 1.243 121.329 119.950 0.227 0.000 2.536 140 F HA 0.188 4.841 4.527 0.211 0.000 0.322 140 F C -0.085 175.776 175.800 0.101 0.000 1.144 140 F CA -0.994 57.070 58.000 0.106 0.000 0.924 140 F CB 0.191 39.206 39.000 0.025 0.000 1.181 140 F HN 0.544 nan 8.300 nan 0.000 0.438 141 L N 6.127 127.108 121.223 -0.404 0.000 3.781 141 L HA -0.271 4.196 4.340 0.212 0.000 0.426 141 L C 1.172 177.977 176.870 -0.109 0.000 1.197 141 L CA 0.885 55.504 54.840 -0.369 0.000 0.907 141 L CB -2.019 39.647 42.059 -0.655 0.000 1.812 141 L HN 1.222 nan 8.230 nan 0.000 0.956 142 G N -0.937 107.864 108.800 0.003 0.000 2.203 142 G HA2 -0.381 3.706 3.960 0.212 0.000 0.263 142 G HA3 -0.381 3.706 3.960 0.212 0.000 0.263 142 G C 0.692 175.648 174.900 0.092 0.000 1.012 142 G CA 1.454 46.576 45.100 0.037 0.000 0.749 142 G HN 0.730 nan 8.290 nan 0.000 0.512 143 T N -4.968 109.670 114.554 0.139 0.000 3.330 143 T HA 0.474 4.951 4.350 0.212 0.000 0.240 143 T C 1.113 175.948 174.700 0.225 0.000 0.988 143 T CA 1.072 63.265 62.100 0.155 0.000 1.253 143 T CB 0.244 69.189 68.868 0.128 0.000 1.163 143 T HN 1.354 nan 8.240 nan 0.000 0.382 144 S N 1.944 117.782 115.700 0.231 0.000 3.578 144 S HA -0.121 4.476 4.470 0.212 0.000 0.449 144 S C 0.823 175.491 174.600 0.114 0.000 0.853 144 S CA 0.682 58.994 58.200 0.186 0.000 1.348 144 S CB -1.719 61.656 63.200 0.291 0.000 0.907 144 S HN 1.113 nan 8.310 nan 0.000 0.627 145 T N -2.419 112.152 114.554 0.029 0.000 3.086 145 T HA 0.274 4.751 4.350 0.212 0.000 0.250 145 T C 0.383 175.230 174.700 0.244 0.000 1.074 145 T CA -0.067 62.077 62.100 0.072 0.000 0.988 145 T CB -0.133 68.782 68.868 0.079 0.000 0.988 145 T HN 0.334 nan 8.240 nan 0.000 0.530 146 F N 3.074 123.110 119.950 0.143 0.000 2.733 146 F HA 0.674 5.328 4.527 0.212 0.000 0.344 146 F C 0.762 176.650 175.800 0.147 0.000 1.179 146 F CA -1.468 56.679 58.000 0.244 0.000 1.316 146 F CB -1.141 37.959 39.000 0.167 0.000 1.577 146 F HN 0.186 nan 8.300 nan 0.000 0.591 147 S N -0.411 115.332 115.700 0.071 0.000 2.537 147 S HA 0.257 4.854 4.470 0.212 0.000 0.271 147 S C 0.599 174.919 174.600 -0.466 0.000 1.148 147 S CA -0.533 57.620 58.200 -0.079 0.000 0.868 147 S CB 1.341 64.533 63.200 -0.013 0.000 1.115 147 S HN 0.391 nan 8.310 nan 0.000 0.461 148 Q N 1.025 120.611 119.800 -0.356 0.000 2.181 148 Q HA -0.025 4.442 4.340 0.212 0.000 0.205 148 Q C -0.641 174.956 176.000 -0.672 0.000 0.980 148 Q CA 1.515 56.970 55.803 -0.579 0.000 0.862 148 Q CB 0.036 28.707 28.738 -0.111 0.000 0.905 148 Q HN 0.660 nan 8.270 nan 0.000 0.429 149 Y N -1.749 118.444 120.300 -0.178 0.000 2.492 149 Y HA 0.424 5.101 4.550 0.212 0.000 0.346 149 Y C -0.084 175.845 175.900 0.047 0.000 0.997 149 Y CA -0.783 57.265 58.100 -0.087 0.000 1.025 149 Y CB 2.478 40.921 38.460 -0.029 0.000 1.263 149 Y HN -0.312 nan 8.280 nan 0.000 0.454 150 T N 1.140 115.802 114.554 0.179 0.000 2.865 150 T HA 0.789 5.266 4.350 0.212 0.000 0.294 150 T C -1.947 172.804 174.700 0.086 0.000 1.119 150 T CA -0.553 61.681 62.100 0.223 0.000 1.007 150 T CB 1.296 70.312 68.868 0.248 0.000 1.225 150 T HN 0.344 nan 8.240 nan 0.000 0.515 151 V N 2.990 122.907 119.914 0.005 0.000 2.540 151 V HA 0.762 5.009 4.120 0.212 0.000 0.302 151 V C -0.134 175.983 176.094 0.037 0.000 1.035 151 V CA -0.647 61.647 62.300 -0.010 0.000 0.873 151 V CB 1.377 33.147 31.823 -0.089 0.000 0.992 151 V HN 0.880 nan 8.190 nan 0.000 0.428 152 V N 0.292 120.218 119.914 0.019 0.000 2.914 152 V HA 0.677 4.924 4.120 0.212 0.000 0.314 152 V C -0.413 175.672 176.094 -0.015 0.000 1.084 152 V CA -0.864 61.444 62.300 0.013 0.000 0.963 152 V CB 2.151 33.991 31.823 0.029 0.000 1.025 152 V HN 0.741 nan 8.190 nan 0.000 0.432 153 D N 1.749 122.130 120.400 -0.031 0.000 2.382 153 D HA 0.058 4.824 4.640 0.212 0.000 0.240 153 D C 0.925 177.220 176.300 -0.008 0.000 1.146 153 D CA 0.549 54.535 54.000 -0.024 0.000 0.897 153 D CB 1.883 42.657 40.800 -0.043 0.000 1.197 153 D HN 0.956 nan 8.370 nan 0.000 0.432 154 E N 1.341 121.550 120.200 0.015 0.000 2.118 154 E HA -0.202 4.275 4.350 0.212 0.000 0.195 154 E C 1.959 178.556 176.600 -0.004 0.000 0.992 154 E CA 1.006 57.418 56.400 0.021 0.000 0.804 154 E CB -0.070 29.669 29.700 0.066 0.000 0.741 154 E HN 0.616 nan 8.360 nan 0.000 0.458 155 I N -1.891 118.665 120.570 -0.023 0.000 3.083 155 I HA -0.012 4.285 4.170 0.212 0.000 0.273 155 I C 1.111 177.198 176.117 -0.050 0.000 1.297 155 I CA 0.685 61.961 61.300 -0.040 0.000 1.452 155 I CB 0.270 38.236 38.000 -0.058 0.000 1.078 155 I HN -0.120 nan 8.210 nan 0.000 0.484 156 S N 0.623 116.297 115.700 -0.044 0.000 2.588 156 S HA 0.435 5.032 4.470 0.212 0.000 0.245 156 S C -0.103 174.474 174.600 -0.038 0.000 1.021 156 S CA -0.306 57.862 58.200 -0.055 0.000 1.006 156 S CB 0.501 63.674 63.200 -0.045 0.000 0.830 156 S HN 0.309 nan 8.310 nan 0.000 0.468 157 V N 0.997 120.895 119.914 -0.027 0.000 3.012 157 V HA 0.879 5.126 4.120 0.212 0.000 0.307 157 V C -1.702 174.387 176.094 -0.010 0.000 1.166 157 V CA -0.654 61.637 62.300 -0.015 0.000 0.974 157 V CB 1.993 33.814 31.823 -0.004 0.000 1.040 157 V HN 0.237 nan 8.190 nan 0.000 0.428 158 A N 5.066 127.884 122.820 -0.003 0.000 2.356 158 A HA 0.743 5.190 4.320 0.212 0.000 0.310 158 A C -0.666 176.924 177.584 0.010 0.000 1.075 158 A CA -0.761 51.280 52.037 0.006 0.000 0.746 158 A CB 1.433 20.440 19.000 0.013 0.000 1.221 158 A HN 0.928 nan 8.150 nan 0.000 0.443 159 K N 2.696 123.103 120.400 0.011 0.000 2.298 159 K HA 0.522 4.969 4.320 0.212 0.000 0.280 159 K C -0.354 176.255 176.600 0.015 0.000 1.032 159 K CA -0.171 56.123 56.287 0.012 0.000 0.958 159 K CB 0.225 32.732 32.500 0.011 0.000 0.978 159 K HN 0.704 nan 8.250 nan 0.000 0.472 160 I N -0.627 119.952 120.570 0.015 0.000 3.067 160 I HA 0.370 4.667 4.170 0.212 0.000 0.312 160 I C -0.309 175.818 176.117 0.017 0.000 1.073 160 I CA -1.265 60.047 61.300 0.020 0.000 1.016 160 I CB 1.418 39.432 38.000 0.024 0.000 1.227 160 I HN 0.536 nan 8.210 nan 0.000 0.456 161 D N 2.379 122.791 120.400 0.020 0.000 2.658 161 D HA -0.043 4.724 4.640 0.212 0.000 0.230 161 D C 1.100 177.408 176.300 0.014 0.000 1.118 161 D CA 0.793 54.802 54.000 0.015 0.000 0.848 161 D CB 1.553 42.363 40.800 0.018 0.000 1.160 161 D HN 0.754 nan 8.370 nan 0.000 0.497 162 A N 3.818 126.643 122.820 0.008 0.000 2.121 162 A HA 0.043 4.490 4.320 0.212 0.000 0.218 162 A C 1.815 179.404 177.584 0.007 0.000 1.154 162 A CA 1.494 53.536 52.037 0.007 0.000 0.679 162 A CB -0.078 18.924 19.000 0.004 0.000 0.795 162 A HN 0.605 nan 8.150 nan 0.000 0.458 163 A N -0.427 122.397 122.820 0.007 0.000 2.345 163 A HA 0.437 4.884 4.320 0.212 0.000 0.225 163 A C 0.872 178.467 177.584 0.019 0.000 1.243 163 A CA 0.043 52.084 52.037 0.007 0.000 0.875 163 A CB -0.251 18.746 19.000 -0.004 0.000 0.929 163 A HN 0.265 nan 8.150 nan 0.000 0.502 164 S N 2.827 118.545 115.700 0.030 0.000 2.549 164 S HA 0.301 4.898 4.470 0.212 0.000 0.286 164 S C -2.495 172.137 174.600 0.052 0.000 1.314 164 S CA -0.496 57.739 58.200 0.057 0.000 1.062 164 S CB 0.338 63.567 63.200 0.048 0.000 0.865 164 S HN 0.371 nan 8.310 nan 0.000 0.498 165 P HA 0.183 nan 4.420 nan 0.000 0.273 165 P C 0.456 177.772 177.300 0.026 0.000 1.428 165 P CA -0.227 62.909 63.100 0.060 0.000 0.995 165 P CB 0.193 31.954 31.700 0.101 0.000 1.286 166 L N 2.432 123.665 121.223 0.018 0.000 2.187 166 L HA -0.176 4.291 4.340 0.212 0.000 0.213 166 L C 2.362 179.235 176.870 0.005 0.000 1.100 166 L CA 1.415 56.260 54.840 0.008 0.000 0.765 166 L CB -0.784 41.283 42.059 0.014 0.000 0.904 166 L HN 0.356 nan 8.230 nan 0.000 0.437 167 E N 1.013 121.220 120.200 0.011 0.000 2.478 167 E HA -0.166 4.311 4.350 0.212 0.000 0.198 167 E C 1.362 177.952 176.600 -0.017 0.000 1.046 167 E CA 0.921 57.327 56.400 0.010 0.000 0.870 167 E CB 0.094 29.805 29.700 0.017 0.000 0.818 167 E HN 0.529 nan 8.360 nan 0.000 0.527 168 K N 0.418 120.787 120.400 -0.052 0.000 2.306 168 K HA 0.072 4.519 4.320 0.212 0.000 0.200 168 K C 2.165 178.619 176.600 -0.244 0.000 1.083 168 K CA 0.876 57.082 56.287 -0.135 0.000 0.959 168 K CB 0.372 32.784 32.500 -0.145 0.000 0.994 168 K HN 0.092 nan 8.250 nan 0.000 0.492 169 V N 0.608 120.377 119.914 -0.242 0.000 3.305 169 V HA -0.155 4.091 4.120 0.212 0.000 0.269 169 V C 2.363 178.399 176.094 -0.096 0.000 1.157 169 V CA 1.059 63.205 62.300 -0.257 0.000 1.157 169 V CB -1.644 30.073 31.823 -0.178 0.000 0.772 169 V HN 0.408 nan 8.190 nan 0.000 0.498 170 C N -0.206 119.067 119.300 -0.045 0.000 2.410 170 C HA -0.057 4.530 4.460 0.212 0.000 0.281 170 C C 2.429 177.442 174.990 0.038 0.000 1.318 170 C CA 0.556 59.583 59.018 0.015 0.000 1.776 170 C CB -1.955 25.805 27.740 0.034 0.000 1.942 170 C HN 0.571 nan 8.230 nan 0.000 0.508 171 L N 0.570 121.798 121.223 0.009 0.000 2.265 171 L HA -0.058 4.409 4.340 0.212 0.000 0.215 171 L C 2.626 179.590 176.870 0.156 0.000 1.117 171 L CA 1.312 56.195 54.840 0.070 0.000 0.782 171 L CB -0.521 41.562 42.059 0.041 0.000 0.914 171 L HN 0.337 nan 8.230 nan 0.000 0.441 172 I N -0.118 120.519 120.570 0.111 0.000 2.916 172 I HA -0.136 4.161 4.170 0.212 0.000 0.267 172 I C 2.300 178.596 176.117 0.299 0.000 1.263 172 I CA 0.907 62.321 61.300 0.191 0.000 1.471 172 I CB -0.373 37.686 38.000 0.098 0.000 1.089 172 I HN 0.222 nan 8.210 nan 0.000 0.468 173 G N -1.129 107.826 108.800 0.257 0.000 2.712 173 G HA2 -0.098 3.989 3.960 0.212 0.000 0.212 173 G HA3 -0.098 3.989 3.960 0.212 0.000 0.212 173 G C 1.044 176.233 174.900 0.483 0.000 1.142 173 G CA 0.732 46.008 45.100 0.294 0.000 0.789 173 G HN 0.481 nan 8.290 nan 0.000 0.535 174 C N -2.459 117.138 119.300 0.495 0.000 3.269 174 C HA 0.435 5.022 4.460 0.212 0.000 0.227 174 C C 2.862 178.108 174.990 0.426 0.000 2.518 174 C CA 1.503 60.897 59.018 0.626 0.000 1.174 174 C CB -0.436 27.541 27.740 0.397 0.000 1.363 174 C HN 0.344 nan 8.230 nan 0.000 0.689 175 G N 0.682 109.638 108.800 0.260 0.000 2.514 175 G HA2 -0.240 3.847 3.960 0.212 0.000 0.217 175 G HA3 -0.240 3.847 3.960 0.212 0.000 0.217 175 G C 1.349 176.330 174.900 0.136 0.000 1.198 175 G CA 1.642 46.851 45.100 0.181 0.000 0.780 175 G HN 0.619 nan 8.290 nan 0.000 0.565 176 F N 2.121 122.094 119.950 0.038 0.000 2.075 176 F HA -0.065 4.592 4.527 0.217 0.000 0.297 176 F C 2.938 178.701 175.800 -0.062 0.000 1.113 176 F CA 1.988 59.959 58.000 -0.047 0.000 1.218 176 F CB -0.407 38.507 39.000 -0.143 0.000 0.984 176 F HN 0.162 nan 8.300 nan 0.000 0.472 177 S N -0.392 115.214 115.700 -0.157 0.000 2.382 177 S HA -0.178 4.419 4.470 0.212 0.000 0.228 177 S C 1.956 176.419 174.600 -0.228 0.000 1.027 177 S CA 1.661 59.669 58.200 -0.321 0.000 0.991 177 S CB -0.753 62.178 63.200 -0.448 0.000 0.823 177 S HN 0.487 nan 8.310 nan 0.000 0.469 178 T N 1.626 116.110 114.554 -0.117 0.000 2.708 178 T HA -0.053 4.424 4.350 0.212 0.000 0.266 178 T C 2.070 176.714 174.700 -0.093 0.000 1.037 178 T CA 1.446 63.533 62.100 -0.022 0.000 1.146 178 T CB -0.818 68.158 68.868 0.180 0.000 0.865 178 T HN 0.556 nan 8.240 nan 0.000 0.435 179 G N -0.465 108.254 108.800 -0.135 0.000 2.404 179 G HA2 -0.201 3.886 3.960 0.212 0.000 0.215 179 G HA3 -0.201 3.886 3.960 0.212 0.000 0.215 179 G C 1.398 176.134 174.900 -0.273 0.000 1.174 179 G CA 0.564 45.557 45.100 -0.179 0.000 0.780 179 G HN 0.503 nan 8.290 nan 0.000 0.537 180 Y N 1.831 121.795 120.300 -0.561 0.000 2.145 180 Y HA -0.023 4.656 4.550 0.214 0.000 0.286 180 Y C 2.819 178.510 175.900 -0.348 0.000 1.145 180 Y CA 1.755 59.516 58.100 -0.566 0.000 1.148 180 Y CB -0.435 37.368 38.460 -1.094 0.000 0.981 180 Y HN 0.137 nan 8.280 nan 0.000 0.507 181 G N -1.475 107.230 108.800 -0.159 0.000 2.408 181 G HA2 -0.215 3.872 3.960 0.212 0.000 0.217 181 G HA3 -0.215 3.872 3.960 0.212 0.000 0.217 181 G C 1.833 176.491 174.900 -0.404 0.000 1.150 181 G CA 0.940 45.744 45.100 -0.494 0.000 0.776 181 G HN 0.420 nan 8.290 nan 0.000 0.542 182 S N 0.903 116.451 115.700 -0.253 0.000 2.387 182 S HA -0.087 4.510 4.470 0.212 0.000 0.230 182 S C 2.671 177.263 174.600 -0.014 0.000 1.035 182 S CA 1.337 59.482 58.200 -0.093 0.000 1.014 182 S CB -0.247 62.955 63.200 0.002 0.000 0.836 182 S HN 0.609 nan 8.310 nan 0.000 0.466 183 A N 1.007 123.681 122.820 -0.244 0.000 1.850 183 A HA 0.052 4.499 4.320 0.212 0.000 0.212 183 A C 2.411 179.838 177.584 -0.263 0.000 1.208 183 A CA 1.349 53.228 52.037 -0.263 0.000 0.609 183 A CB -0.853 17.845 19.000 -0.502 0.000 0.860 183 A HN 0.533 nan 8.150 nan 0.000 0.448 184 V N -2.159 117.527 119.914 -0.379 0.000 2.788 184 V HA 0.067 4.314 4.120 0.212 0.000 0.251 184 V C 1.915 177.864 176.094 -0.242 0.000 1.068 184 V CA 2.394 64.498 62.300 -0.326 0.000 1.090 184 V CB -0.386 31.198 31.823 -0.397 0.000 0.710 184 V HN 0.515 nan 8.190 nan 0.000 0.467 185 K N -0.391 119.837 120.400 -0.286 0.000 2.306 185 K HA 0.214 4.661 4.320 0.212 0.000 0.200 185 K C 1.865 178.359 176.600 -0.177 0.000 1.083 185 K CA 1.037 57.170 56.287 -0.258 0.000 0.959 185 K CB 0.668 32.892 32.500 -0.460 0.000 0.994 185 K HN 0.335 nan 8.250 nan 0.000 0.492 186 V N 1.149 120.963 119.914 -0.167 0.000 2.300 186 V HA -0.046 4.201 4.120 0.212 0.000 0.241 186 V C 2.312 178.394 176.094 -0.019 0.000 1.034 186 V CA 1.951 64.203 62.300 -0.079 0.000 1.021 186 V CB -0.316 31.471 31.823 -0.061 0.000 0.662 186 V HN 0.415 nan 8.190 nan 0.000 0.458 187 A N -1.250 121.578 122.820 0.012 0.000 1.968 187 A HA -0.080 4.367 4.320 0.212 0.000 0.217 187 A C 1.251 178.793 177.584 -0.071 0.000 1.169 187 A CA 0.976 53.028 52.037 0.025 0.000 0.638 187 A CB -0.342 18.684 19.000 0.044 0.000 0.812 187 A HN 0.590 nan 8.150 nan 0.000 0.446 188 K N -0.810 119.497 120.400 -0.154 0.000 3.244 188 K HA -0.110 4.337 4.320 0.212 0.000 0.270 188 K C -0.497 175.877 176.600 -0.378 0.000 1.016 188 K CA 0.315 56.497 56.287 -0.175 0.000 0.754 188 K CB -2.127 30.346 32.500 -0.045 0.000 1.326 188 K HN 0.255 nan 8.250 nan 0.000 0.465 189 V N 1.625 121.155 119.914 -0.640 0.000 2.644 189 V HA -0.071 4.176 4.120 0.212 0.000 0.305 189 V C 1.352 177.211 176.094 -0.391 0.000 1.053 189 V CA 1.019 62.716 62.300 -1.006 0.000 1.186 189 V CB 0.819 32.282 31.823 -0.600 0.000 0.895 189 V HN 0.521 nan 8.190 nan 0.000 0.490 190 T N 2.756 117.218 114.554 -0.153 0.000 2.943 190 T HA 0.433 4.910 4.350 0.212 0.000 0.284 190 T C -0.251 174.479 174.700 0.051 0.000 1.015 190 T CA -0.769 61.356 62.100 0.040 0.000 1.042 190 T CB 1.214 70.182 68.868 0.168 0.000 1.055 190 T HN 0.646 nan 8.240 nan 0.000 0.500 191 Q N 0.083 119.903 119.800 0.033 0.000 2.300 191 Q HA 0.373 4.840 4.340 0.212 0.000 0.280 191 Q C 1.387 177.417 176.000 0.050 0.000 1.033 191 Q CA 1.364 57.186 55.803 0.032 0.000 0.903 191 Q CB -0.267 28.484 28.738 0.021 0.000 1.195 191 Q HN 1.268 nan 8.270 nan 0.000 0.386 192 G N 2.292 111.123 108.800 0.051 0.000 2.176 192 G HA2 -0.305 3.782 3.960 0.212 0.000 0.253 192 G HA3 -0.305 3.782 3.960 0.212 0.000 0.253 192 G C 0.094 175.040 174.900 0.077 0.000 0.979 192 G CA 0.322 45.453 45.100 0.052 0.000 0.641 192 G HN 0.855 nan 8.290 nan 0.000 0.530 193 S N -0.665 115.109 115.700 0.124 0.000 2.624 193 S HA 0.691 5.288 4.470 0.212 0.000 0.263 193 S C 0.112 174.812 174.600 0.167 0.000 1.287 193 S CA 0.495 58.806 58.200 0.185 0.000 0.990 193 S CB 1.834 65.270 63.200 0.392 0.000 0.950 193 S HN 0.538 nan 8.310 nan 0.000 0.561 194 T N 1.047 115.705 114.554 0.174 0.000 2.779 194 T HA 0.553 5.030 4.350 0.212 0.000 0.280 194 T C -0.658 174.167 174.700 0.208 0.000 0.987 194 T CA -0.406 61.780 62.100 0.143 0.000 0.966 194 T CB 0.183 69.103 68.868 0.087 0.000 0.933 194 T HN 0.764 nan 8.240 nan 0.000 0.442 195 C N 2.836 122.262 119.300 0.210 0.000 2.561 195 C HA 0.938 5.524 4.460 0.212 0.000 0.319 195 C C 0.285 175.404 174.990 0.214 0.000 1.198 195 C CA -0.781 58.418 59.018 0.302 0.000 1.665 195 C CB 0.905 28.849 27.740 0.339 0.000 2.258 195 C HN 1.003 nan 8.230 nan 0.000 0.493 196 A N 1.988 124.968 122.820 0.267 0.000 2.343 196 A HA 0.801 5.248 4.320 0.212 0.000 0.316 196 A C -1.159 176.629 177.584 0.340 0.000 1.104 196 A CA -0.295 51.853 52.037 0.185 0.000 0.768 196 A CB 0.919 20.002 19.000 0.138 0.000 1.213 196 A HN 0.726 nan 8.150 nan 0.000 0.456 197 V N 2.868 122.890 119.914 0.181 0.000 2.350 197 V HA 0.360 4.607 4.120 0.212 0.000 0.285 197 V C -1.177 175.000 176.094 0.138 0.000 1.014 197 V CA -0.254 62.198 62.300 0.253 0.000 0.831 197 V CB 0.639 32.521 31.823 0.098 0.000 1.000 197 V HN 0.704 nan 8.190 nan 0.000 0.433 198 F N 3.188 123.229 119.950 0.151 0.000 2.413 198 F HA 0.686 5.346 4.527 0.221 0.000 0.359 198 F C 0.986 176.855 175.800 0.115 0.000 1.122 198 F CA -0.036 58.036 58.000 0.119 0.000 1.160 198 F CB 1.204 40.269 39.000 0.108 0.000 1.146 198 F HN 0.749 nan 8.300 nan 0.000 0.514 199 G N 4.257 113.188 108.800 0.217 0.000 3.448 199 G HA2 -0.107 3.980 3.960 0.212 0.000 0.685 199 G HA3 -0.107 3.980 3.960 0.212 0.000 0.685 199 G C -0.750 174.229 174.900 0.131 0.000 1.151 199 G CA -1.087 44.116 45.100 0.172 0.000 1.023 199 G HN 0.670 nan 8.290 nan 0.000 0.499 200 L N 2.585 123.882 121.223 0.122 0.000 3.094 200 L HA 0.446 4.913 4.340 0.212 0.000 0.254 200 L C 1.613 178.538 176.870 0.092 0.000 1.298 200 L CA 0.062 54.968 54.840 0.110 0.000 1.050 200 L CB 0.193 42.342 42.059 0.151 0.000 1.420 200 L HN 0.728 nan 8.230 nan 0.000 0.548 201 G N -0.455 108.395 108.800 0.084 0.000 2.494 201 G HA2 0.329 4.415 3.960 0.212 0.000 0.270 201 G HA3 0.329 4.415 3.960 0.212 0.000 0.270 201 G C 1.076 176.019 174.900 0.072 0.000 1.423 201 G CA 0.230 45.373 45.100 0.072 0.000 1.055 201 G HN 0.239 nan 8.290 nan 0.000 0.536 202 G N -1.158 107.683 108.800 0.069 0.000 2.476 202 G HA2 -0.206 3.880 3.960 0.212 0.000 0.218 202 G HA3 -0.206 3.880 3.960 0.212 0.000 0.218 202 G C 1.656 176.602 174.900 0.076 0.000 1.164 202 G CA 1.713 46.859 45.100 0.077 0.000 0.768 202 G HN 0.451 nan 8.290 nan 0.000 0.560 203 V N 1.356 121.313 119.914 0.071 0.000 2.453 203 V HA 0.002 4.249 4.120 0.212 0.000 0.247 203 V C 3.106 179.212 176.094 0.021 0.000 1.048 203 V CA 1.805 64.136 62.300 0.051 0.000 1.049 203 V CB -1.047 30.818 31.823 0.069 0.000 0.672 203 V HN 0.447 nan 8.190 nan 0.000 0.457 204 G N -0.119 108.706 108.800 0.042 0.000 2.422 204 G HA2 -0.160 3.927 3.960 0.212 0.000 0.218 204 G HA3 -0.160 3.927 3.960 0.212 0.000 0.218 204 G C 1.577 176.480 174.900 0.004 0.000 1.140 204 G CA 0.629 45.745 45.100 0.025 0.000 0.775 204 G HN 0.469 nan 8.290 nan 0.000 0.545 205 L N 0.737 121.983 121.223 0.038 0.000 2.141 205 L HA -0.042 4.425 4.340 0.212 0.000 0.209 205 L C 3.064 179.961 176.870 0.045 0.000 1.094 205 L CA 0.956 55.826 54.840 0.051 0.000 0.763 205 L CB -0.215 41.893 42.059 0.082 0.000 0.908 205 L HN 0.154 nan 8.230 nan 0.000 0.437 206 S N -0.662 115.055 115.700 0.028 0.000 2.406 206 S HA -0.104 4.493 4.470 0.212 0.000 0.228 206 S C 2.020 176.551 174.600 -0.115 0.000 1.020 206 S CA 0.821 59.014 58.200 -0.011 0.000 0.965 206 S CB -0.036 63.108 63.200 -0.094 0.000 0.798 206 S HN 0.154 nan 8.310 nan 0.000 0.488 207 V N 2.040 121.845 119.914 -0.181 0.000 2.427 207 V HA -0.121 4.126 4.120 0.212 0.000 0.248 207 V C 2.024 177.920 176.094 -0.330 0.000 1.051 207 V CA 1.322 63.400 62.300 -0.370 0.000 1.048 207 V CB -0.597 30.926 31.823 -0.499 0.000 0.666 207 V HN 0.450 nan 8.190 nan 0.000 0.456 208 I N -0.675 119.793 120.570 -0.170 0.000 2.179 208 I HA -0.325 3.972 4.170 0.212 0.000 0.242 208 I C 2.541 178.632 176.117 -0.043 0.000 1.088 208 I CA 1.862 63.105 61.300 -0.096 0.000 1.357 208 I CB -0.284 37.701 38.000 -0.025 0.000 1.051 208 I HN 0.278 nan 8.210 nan 0.000 0.409 209 M N 0.154 119.774 119.600 0.034 0.000 2.106 209 M HA -0.189 4.418 4.480 0.212 0.000 0.259 209 M C 2.346 178.704 176.300 0.096 0.000 1.068 209 M CA 2.215 57.608 55.300 0.154 0.000 1.100 209 M CB -0.920 31.876 32.600 0.328 0.000 1.351 209 M HN 0.391 nan 8.290 nan 0.000 0.404 210 G N -0.722 108.006 108.800 -0.120 0.000 2.402 210 G HA2 -0.188 3.899 3.960 0.212 0.000 0.216 210 G HA3 -0.188 3.899 3.960 0.212 0.000 0.216 210 G C 1.495 176.187 174.900 -0.346 0.000 1.162 210 G CA 0.941 45.718 45.100 -0.538 0.000 0.777 210 G HN 0.474 nan 8.290 nan 0.000 0.539 211 C N 0.059 119.201 119.300 -0.263 0.000 2.429 211 C HA 0.041 4.628 4.460 0.212 0.000 0.277 211 C C 2.728 177.666 174.990 -0.088 0.000 1.262 211 C CA 1.215 60.128 59.018 -0.174 0.000 1.733 211 C CB -0.594 27.069 27.740 -0.128 0.000 2.010 211 C HN 0.563 nan 8.230 nan 0.000 0.483 212 K N 1.124 121.497 120.400 -0.046 0.000 2.057 212 K HA -0.105 4.342 4.320 0.212 0.000 0.206 212 K C 2.131 178.739 176.600 0.014 0.000 1.050 212 K CA 1.506 57.795 56.287 0.004 0.000 0.935 212 K CB -0.304 32.219 32.500 0.039 0.000 0.715 212 K HN 0.390 nan 8.250 nan 0.000 0.439 213 A N 0.930 123.761 122.820 0.018 0.000 1.940 213 A HA -0.097 4.350 4.320 0.212 0.000 0.219 213 A C 2.200 179.777 177.584 -0.011 0.000 1.176 213 A CA 1.837 53.901 52.037 0.046 0.000 0.631 213 A CB -0.670 18.392 19.000 0.103 0.000 0.814 213 A HN 0.472 nan 8.150 nan 0.000 0.446 214 A N -1.991 120.781 122.820 -0.080 0.000 2.206 214 A HA 0.396 4.843 4.320 0.212 0.000 0.211 214 A C 1.777 179.336 177.584 -0.042 0.000 1.158 214 A CA 1.272 53.257 52.037 -0.086 0.000 0.761 214 A CB -0.856 18.047 19.000 -0.162 0.000 0.801 214 A HN 1.922 nan 8.150 nan 0.000 0.473 215 G N -1.986 106.803 108.800 -0.017 0.000 2.131 215 G HA2 0.131 4.218 3.960 0.212 0.000 0.223 215 G HA3 0.131 4.218 3.960 0.212 0.000 0.223 215 G C 0.407 175.316 174.900 0.015 0.000 0.990 215 G CA 0.190 45.293 45.100 0.005 0.000 0.671 215 G HN 1.589 nan 8.290 nan 0.000 0.521 216 A N -0.092 122.735 122.820 0.012 0.000 2.561 216 A HA 0.681 5.128 4.320 0.212 0.000 0.234 216 A C 1.707 179.317 177.584 0.043 0.000 1.055 216 A CA 1.185 53.248 52.037 0.044 0.000 0.756 216 A CB 0.388 19.419 19.000 0.052 0.000 0.986 216 A HN 1.823 nan 8.150 nan 0.000 0.505 217 A N 3.030 125.882 122.820 0.053 0.000 1.935 217 A HA 0.167 4.614 4.320 0.212 0.000 0.214 217 A C 1.201 178.808 177.584 0.038 0.000 1.178 217 A CA 0.862 52.923 52.037 0.041 0.000 0.640 217 A CB 0.057 19.081 19.000 0.040 0.000 0.825 217 A HN 0.788 nan 8.150 nan 0.000 0.447 218 R N -1.067 119.462 120.500 0.049 0.000 2.628 218 R HA 0.694 5.161 4.340 0.212 0.000 0.288 218 R C -1.738 174.591 176.300 0.049 0.000 0.980 218 R CA -0.328 55.795 56.100 0.038 0.000 0.891 218 R CB 1.895 32.215 30.300 0.032 0.000 1.188 218 R HN 0.212 nan 8.270 nan 0.000 0.450 219 I N 4.464 125.050 120.570 0.027 0.000 2.476 219 I HA 0.341 4.638 4.170 0.212 0.000 0.281 219 I C -0.570 175.543 176.117 -0.007 0.000 1.040 219 I CA -0.468 60.849 61.300 0.029 0.000 1.094 219 I CB 1.736 39.746 38.000 0.016 0.000 1.219 219 I HN 0.439 nan 8.210 nan 0.000 0.450 220 I N 5.519 126.083 120.570 -0.011 0.000 2.297 220 I HA 0.352 4.649 4.170 0.212 0.000 0.291 220 I C 0.975 177.026 176.117 -0.111 0.000 1.033 220 I CA -0.276 60.980 61.300 -0.074 0.000 1.253 220 I CB 1.189 39.141 38.000 -0.081 0.000 1.396 220 I HN 0.588 nan 8.210 nan 0.000 0.476 221 G N 5.690 114.402 108.800 -0.147 0.000 2.415 221 G HA2 0.506 4.593 3.960 0.212 0.000 0.269 221 G HA3 0.506 4.593 3.960 0.212 0.000 0.269 221 G C -0.576 174.196 174.900 -0.213 0.000 1.209 221 G CA -0.201 44.816 45.100 -0.138 0.000 0.835 221 G HN 0.375 nan 8.290 nan 0.000 0.534 222 V N 3.135 122.942 119.914 -0.178 0.000 2.525 222 V HA 0.536 4.783 4.120 0.212 0.000 0.299 222 V C -0.886 175.223 176.094 0.025 0.000 1.034 222 V CA -0.723 61.448 62.300 -0.216 0.000 0.863 222 V CB 1.718 33.129 31.823 -0.688 0.000 0.999 222 V HN 0.830 nan 8.190 nan 0.000 0.423 223 D N 2.583 123.115 120.400 0.221 0.000 2.717 223 D HA 0.361 5.128 4.640 0.212 0.000 0.223 223 D C 0.520 176.941 176.300 0.202 0.000 1.240 223 D CA -0.469 53.669 54.000 0.229 0.000 0.801 223 D CB 2.548 43.504 40.800 0.261 0.000 1.556 223 D HN 0.477 nan 8.370 nan 0.000 0.462 224 I N -0.368 120.271 120.570 0.115 0.000 3.251 224 I HA 0.197 4.494 4.170 0.212 0.000 0.277 224 I C 0.653 176.760 176.117 -0.018 0.000 1.268 224 I CA 0.047 61.391 61.300 0.073 0.000 1.449 224 I CB -0.101 37.942 38.000 0.072 0.000 1.083 224 I HN -0.032 nan 8.210 nan 0.000 0.464 225 N N 3.085 121.741 118.700 -0.073 0.000 2.589 225 N HA 0.095 4.962 4.740 0.212 0.000 0.232 225 N C 0.908 176.156 175.510 -0.438 0.000 1.015 225 N CA -0.374 52.577 53.050 -0.165 0.000 0.931 225 N CB 0.929 39.361 38.487 -0.093 0.000 1.150 225 N HN 0.405 nan 8.380 nan 0.000 0.512 226 K N 1.484 121.541 120.400 -0.573 0.000 2.442 226 K HA -0.052 4.395 4.320 0.212 0.000 0.198 226 K C -0.046 176.101 176.600 -0.755 0.000 1.042 226 K CA 0.826 56.414 56.287 -1.165 0.000 0.958 226 K CB 0.292 32.408 32.500 -0.640 0.000 0.766 226 K HN 0.205 nan 8.250 nan 0.000 0.474 227 D N 1.307 121.484 120.400 -0.372 0.000 2.310 227 D HA -0.069 4.698 4.640 0.212 0.000 0.212 227 D C 1.488 177.712 176.300 -0.128 0.000 0.965 227 D CA 0.587 54.476 54.000 -0.184 0.000 0.879 227 D CB 0.118 40.856 40.800 -0.103 0.000 0.921 227 D HN 0.221 nan 8.370 nan 0.000 0.510 228 R N -0.186 120.207 120.500 -0.179 0.000 2.275 228 R HA 0.041 4.508 4.340 0.212 0.000 0.199 228 R C 1.585 177.992 176.300 0.178 0.000 0.989 228 R CA 0.028 56.133 56.100 0.007 0.000 1.016 228 R CB -0.337 29.993 30.300 0.050 0.000 0.918 228 R HN 0.224 nan 8.270 nan 0.000 0.473 229 F N 1.251 121.214 119.950 0.022 0.000 2.134 229 F HA -0.037 4.616 4.527 0.211 0.000 0.299 229 F C 2.532 178.343 175.800 0.019 0.000 1.097 229 F CA 0.458 58.469 58.000 0.019 0.000 1.264 229 F CB -1.287 37.723 39.000 0.017 0.000 1.001 229 F HN 0.016 nan 8.300 nan 0.000 0.479 230 A N 0.119 123.064 122.820 0.209 0.000 1.865 230 A HA -0.273 4.174 4.320 0.212 0.000 0.217 230 A C 2.258 179.901 177.584 0.100 0.000 1.191 230 A CA 2.244 54.356 52.037 0.125 0.000 0.623 230 A CB -0.767 18.282 19.000 0.082 0.000 0.826 230 A HN 0.237 nan 8.150 nan 0.000 0.444 231 K N 0.163 120.620 120.400 0.096 0.000 2.097 231 K HA 0.026 4.473 4.320 0.212 0.000 0.206 231 K C 1.950 178.602 176.600 0.086 0.000 1.049 231 K CA 1.653 57.988 56.287 0.081 0.000 0.933 231 K CB -0.609 31.935 32.500 0.073 0.000 0.717 231 K HN 0.332 nan 8.250 nan 0.000 0.442 232 A N 0.871 123.755 122.820 0.107 0.000 1.902 232 A HA -0.190 4.257 4.320 0.212 0.000 0.217 232 A C 1.968 179.587 177.584 0.058 0.000 1.181 232 A CA 1.928 54.017 52.037 0.086 0.000 0.623 232 A CB -0.453 18.607 19.000 0.101 0.000 0.818 232 A HN 0.386 nan 8.150 nan 0.000 0.443 233 K N -0.390 120.045 120.400 0.058 0.000 2.097 233 K HA -0.123 4.324 4.320 0.212 0.000 0.205 233 K C 1.918 178.544 176.600 0.042 0.000 1.050 233 K CA 1.440 57.748 56.287 0.036 0.000 0.938 233 K CB -0.161 32.359 32.500 0.034 0.000 0.718 233 K HN 0.626 nan 8.250 nan 0.000 0.442 234 E N 0.468 120.699 120.200 0.052 0.000 2.118 234 E HA -0.167 4.310 4.350 0.212 0.000 0.195 234 E C 1.722 178.356 176.600 0.056 0.000 0.992 234 E CA 1.614 58.044 56.400 0.050 0.000 0.804 234 E CB -0.033 29.698 29.700 0.052 0.000 0.741 234 E HN 0.241 nan 8.360 nan 0.000 0.458 235 V N -3.389 116.563 119.914 0.063 0.000 3.633 235 V HA 0.417 4.664 4.120 0.212 0.000 0.283 235 V C 1.127 177.260 176.094 0.064 0.000 1.305 235 V CA 0.616 62.961 62.300 0.075 0.000 1.153 235 V CB 0.183 32.062 31.823 0.093 0.000 0.950 235 V HN 0.305 nan 8.190 nan 0.000 0.432 236 G N -0.727 108.101 108.800 0.046 0.000 2.273 236 G HA2 0.091 4.178 3.960 0.212 0.000 0.162 236 G HA3 0.091 4.178 3.960 0.212 0.000 0.162 236 G C 0.380 175.290 174.900 0.018 0.000 1.006 236 G CA -0.030 45.091 45.100 0.034 0.000 0.704 236 G HN 1.369 nan 8.290 nan 0.000 0.487 237 A N 0.793 123.620 122.820 0.011 0.000 2.462 237 A HA 0.606 5.053 4.320 0.212 0.000 0.243 237 A C 1.601 179.175 177.584 -0.015 0.000 1.076 237 A CA 1.531 53.562 52.037 -0.011 0.000 0.773 237 A CB 0.336 19.320 19.000 -0.028 0.000 1.010 237 A HN 1.248 nan 8.150 nan 0.000 0.493 238 T N -0.634 113.906 114.554 -0.023 0.000 3.037 238 T HA 0.300 4.777 4.350 0.212 0.000 0.252 238 T C 0.253 174.928 174.700 -0.043 0.000 1.073 238 T CA 0.808 62.895 62.100 -0.021 0.000 1.091 238 T CB -0.144 68.719 68.868 -0.008 0.000 0.935 238 T HN 0.740 nan 8.240 nan 0.000 0.488 239 E N -0.838 119.315 120.200 -0.079 0.000 2.375 239 E HA 0.600 5.077 4.350 0.212 0.000 0.280 239 E C -1.774 174.693 176.600 -0.223 0.000 0.972 239 E CA -0.914 55.413 56.400 -0.121 0.000 0.782 239 E CB 2.008 31.654 29.700 -0.090 0.000 1.229 239 E HN 0.138 nan 8.360 nan 0.000 0.439 240 C N 1.487 120.564 119.300 -0.373 0.000 2.634 240 C HA 0.820 5.407 4.460 0.212 0.000 0.313 240 C C -0.764 173.830 174.990 -0.660 0.000 1.198 240 C CA -0.660 57.922 59.018 -0.727 0.000 1.605 240 C CB 1.172 28.005 27.740 -1.511 0.000 2.196 240 C HN 0.569 nan 8.230 nan 0.000 0.486 241 V N 1.221 120.842 119.914 -0.489 0.000 2.709 241 V HA 0.687 4.934 4.120 0.212 0.000 0.308 241 V C -0.936 175.243 176.094 0.142 0.000 1.062 241 V CA -0.437 61.806 62.300 -0.096 0.000 0.901 241 V CB 1.911 33.715 31.823 -0.032 0.000 1.003 241 V HN 0.822 nan 8.190 nan 0.000 0.425 242 N N 4.444 123.369 118.700 0.375 0.000 2.444 242 N HA 0.545 5.412 4.740 0.212 0.000 0.262 242 N C -1.984 173.732 175.510 0.344 0.000 0.974 242 N CA -2.364 50.919 53.050 0.387 0.000 0.933 242 N CB 2.125 40.827 38.487 0.359 0.000 1.137 242 N HN 0.391 nan 8.380 nan 0.000 0.498 243 P HA -0.128 nan 4.420 nan 0.000 0.218 243 P C 0.489 177.950 177.300 0.268 0.000 1.146 243 P CA 1.385 64.634 63.100 0.248 0.000 0.813 243 P CB 0.275 32.070 31.700 0.158 0.000 0.778 244 Q N -1.067 118.846 119.800 0.188 0.000 2.436 244 Q HA -0.090 4.377 4.340 0.212 0.000 0.209 244 Q C 0.882 176.934 176.000 0.086 0.000 0.965 244 Q CA 0.722 56.598 55.803 0.122 0.000 0.910 244 Q CB -0.439 28.346 28.738 0.078 0.000 0.980 244 Q HN 0.323 nan 8.270 nan 0.000 0.491 245 D N -0.402 120.043 120.400 0.076 0.000 2.347 245 D HA -0.011 4.756 4.640 0.212 0.000 0.213 245 D C -0.414 175.710 176.300 -0.294 0.000 0.985 245 D CA 0.684 54.601 54.000 -0.140 0.000 0.879 245 D CB 0.211 40.833 40.800 -0.297 0.000 0.919 245 D HN 0.188 nan 8.370 nan 0.000 0.526 246 Y N 0.059 120.379 120.300 0.033 0.000 2.446 246 Y HA 0.309 4.988 4.550 0.215 0.000 0.338 246 Y C 1.523 177.438 175.900 0.024 0.000 1.055 246 Y CA -0.802 57.313 58.100 0.026 0.000 1.101 246 Y CB 1.636 40.111 38.460 0.025 0.000 1.221 246 Y HN -0.408 nan 8.280 nan 0.000 0.460 247 K N 1.113 121.613 120.400 0.167 0.000 2.243 247 K HA 0.009 4.456 4.320 0.212 0.000 0.201 247 K C 0.138 176.802 176.600 0.107 0.000 1.051 247 K CA 0.628 56.977 56.287 0.105 0.000 0.970 247 K CB 0.210 32.749 32.500 0.065 0.000 0.755 247 K HN 0.560 nan 8.250 nan 0.000 0.465 248 K N 1.449 121.929 120.400 0.132 0.000 2.106 248 K HA 0.345 4.792 4.320 0.212 0.000 0.246 248 K C -2.871 173.763 176.600 0.058 0.000 0.987 248 K CA -2.236 54.096 56.287 0.076 0.000 0.904 248 K CB 0.427 32.958 32.500 0.052 0.000 1.071 248 K HN -0.322 nan 8.250 nan 0.000 0.453 249 P HA 0.020 nan 4.420 nan 0.000 0.269 249 P C 0.423 177.712 177.300 -0.017 0.000 1.209 249 P CA -0.350 62.761 63.100 0.019 0.000 0.776 249 P CB 0.373 32.078 31.700 0.009 0.000 0.876 250 I N 2.038 122.608 120.570 -0.000 0.000 2.493 250 I HA -0.234 4.063 4.170 0.212 0.000 0.254 250 I C 2.079 178.185 176.117 -0.018 0.000 1.160 250 I CA 1.418 62.686 61.300 -0.054 0.000 1.445 250 I CB -0.596 37.421 38.000 0.028 0.000 1.086 250 I HN 0.370 nan 8.210 nan 0.000 0.433 251 Q N 0.390 120.207 119.800 0.027 0.000 2.167 251 Q HA -0.232 4.235 4.340 0.212 0.000 0.202 251 Q C 1.628 177.607 176.000 -0.035 0.000 0.970 251 Q CA 1.790 57.603 55.803 0.016 0.000 0.855 251 Q CB -0.721 28.007 28.738 -0.016 0.000 0.911 251 Q HN 0.613 nan 8.270 nan 0.000 0.438 252 E N 0.766 120.938 120.200 -0.048 0.000 2.072 252 E HA -0.078 4.399 4.350 0.212 0.000 0.190 252 E C 2.318 178.871 176.600 -0.079 0.000 0.982 252 E CA 1.214 57.582 56.400 -0.054 0.000 0.803 252 E CB 0.015 29.692 29.700 -0.038 0.000 0.755 252 E HN 0.156 nan 8.360 nan 0.000 0.453 253 V N 1.779 121.610 119.914 -0.137 0.000 2.332 253 V HA -0.264 3.983 4.120 0.212 0.000 0.248 253 V C 2.322 178.319 176.094 -0.161 0.000 1.055 253 V CA 1.580 63.749 62.300 -0.217 0.000 1.038 253 V CB -0.454 31.046 31.823 -0.538 0.000 0.651 253 V HN 0.245 nan 8.190 nan 0.000 0.450 254 L N -0.677 120.467 121.223 -0.132 0.000 2.109 254 L HA -0.113 4.353 4.340 0.212 0.000 0.207 254 L C 2.606 179.441 176.870 -0.058 0.000 1.086 254 L CA 1.592 56.379 54.840 -0.088 0.000 0.760 254 L CB -0.875 41.159 42.059 -0.042 0.000 0.910 254 L HN 0.320 nan 8.230 nan 0.000 0.437 255 T N -0.617 113.904 114.554 -0.056 0.000 2.746 255 T HA -0.183 4.293 4.350 0.212 0.000 0.267 255 T C 1.729 176.401 174.700 -0.048 0.000 1.039 255 T CA 1.341 63.408 62.100 -0.056 0.000 1.142 255 T CB -0.105 68.725 68.868 -0.063 0.000 0.866 255 T HN 0.372 nan 8.240 nan 0.000 0.444 256 E N 0.768 120.939 120.200 -0.047 0.000 2.038 256 E HA -0.101 4.376 4.350 0.212 0.000 0.195 256 E C 2.261 178.845 176.600 -0.026 0.000 1.000 256 E CA 1.203 57.584 56.400 -0.033 0.000 0.803 256 E CB -0.244 29.440 29.700 -0.027 0.000 0.750 256 E HN 0.459 nan 8.360 nan 0.000 0.448 257 M N 0.571 120.150 119.600 -0.035 0.000 2.149 257 M HA -0.147 4.460 4.480 0.212 0.000 0.261 257 M C 2.123 178.413 176.300 -0.017 0.000 1.064 257 M CA 1.528 56.813 55.300 -0.026 0.000 1.102 257 M CB -0.176 32.399 32.600 -0.042 0.000 1.369 257 M HN 0.050 nan 8.290 nan 0.000 0.408 258 S N -0.791 114.897 115.700 -0.020 0.000 2.634 258 S HA 0.119 4.715 4.470 0.212 0.000 0.221 258 S C 0.297 174.894 174.600 -0.006 0.000 0.952 258 S CA -0.441 57.754 58.200 -0.008 0.000 0.930 258 S CB -0.459 62.735 63.200 -0.009 0.000 0.780 258 S HN 0.499 nan 8.310 nan 0.000 0.498 259 N N 1.423 120.117 118.700 -0.010 0.000 2.725 259 N HA -0.180 4.687 4.740 0.212 0.000 0.251 259 N C 0.733 176.234 175.510 -0.014 0.000 1.031 259 N CA 1.050 54.095 53.050 -0.008 0.000 0.720 259 N CB -1.674 36.815 38.487 0.003 0.000 0.930 259 N HN 1.013 nan 8.380 nan 0.000 0.543 260 G N -2.103 106.677 108.800 -0.034 0.000 2.227 260 G HA2 0.328 4.415 3.960 0.212 0.000 0.168 260 G HA3 0.328 4.415 3.960 0.212 0.000 0.168 260 G C 0.299 175.142 174.900 -0.095 0.000 1.006 260 G CA 0.391 45.456 45.100 -0.058 0.000 0.684 260 G HN 1.465 nan 8.290 nan 0.000 0.489 261 G N -1.761 106.991 108.800 -0.081 0.000 2.465 261 G HA2 0.501 4.588 3.960 0.212 0.000 0.681 261 G HA3 0.501 4.588 3.960 0.212 0.000 0.681 261 G C -0.060 174.790 174.900 -0.083 0.000 1.340 261 G CA 0.188 45.224 45.100 -0.106 0.000 0.884 261 G HN 1.881 nan 8.290 nan 0.000 0.650 262 V N -1.001 118.872 119.914 -0.069 0.000 3.036 262 V HA 0.636 4.883 4.120 0.212 0.000 0.308 262 V C 1.072 177.118 176.094 -0.080 0.000 1.070 262 V CA 0.604 62.888 62.300 -0.028 0.000 1.056 262 V CB 1.647 33.486 31.823 0.026 0.000 1.084 262 V HN 0.726 nan 8.190 nan 0.000 0.471 263 D N 0.941 121.309 120.400 -0.054 0.000 2.123 263 D HA 0.072 4.839 4.640 0.212 0.000 0.200 263 D C -0.070 175.799 176.300 -0.719 0.000 0.976 263 D CA 1.922 55.744 54.000 -0.297 0.000 0.831 263 D CB 0.097 40.750 40.800 -0.246 0.000 0.974 263 D HN 0.566 nan 8.370 nan 0.000 0.469 264 F N 0.086 120.042 119.950 0.011 0.000 2.561 264 F HA 0.247 4.894 4.527 0.200 0.000 0.313 264 F C 0.130 175.837 175.800 -0.155 0.000 1.126 264 F CA -0.993 56.939 58.000 -0.113 0.000 0.918 264 F CB 2.056 41.031 39.000 -0.043 0.000 1.199 264 F HN -0.311 nan 8.300 nan 0.000 0.444 265 S N 1.609 117.200 115.700 -0.182 0.000 2.600 265 S HA 0.885 5.482 4.470 0.212 0.000 0.300 265 S C -1.352 173.000 174.600 -0.413 0.000 1.087 265 S CA -0.709 57.440 58.200 -0.085 0.000 0.965 265 S CB 1.879 65.112 63.200 0.055 0.000 1.089 265 S HN 0.342 nan 8.310 nan 0.000 0.496 266 F N 0.346 120.432 119.950 0.228 0.000 2.557 266 F HA 0.473 5.141 4.527 0.236 0.000 0.316 266 F C 0.059 175.977 175.800 0.195 0.000 1.141 266 F CA -0.590 57.514 58.000 0.173 0.000 0.922 266 F CB 2.000 41.082 39.000 0.136 0.000 1.194 266 F HN 0.606 nan 8.300 nan 0.000 0.443 267 E N 3.032 123.382 120.200 0.251 0.000 2.109 267 E HA 0.444 4.921 4.350 0.212 0.000 0.278 267 E C -0.907 175.811 176.600 0.197 0.000 0.954 267 E CA -0.183 56.320 56.400 0.171 0.000 0.779 267 E CB 1.685 31.413 29.700 0.045 0.000 1.093 267 E HN 0.513 nan 8.360 nan 0.000 0.401 268 V N 6.544 126.589 119.914 0.219 0.000 2.727 268 V HA 0.238 4.485 4.120 0.212 0.000 0.336 268 V C 0.747 176.928 176.094 0.145 0.000 1.228 268 V CA -0.070 62.331 62.300 0.168 0.000 1.270 268 V CB -0.401 31.517 31.823 0.158 0.000 1.486 268 V HN 0.623 nan 8.190 nan 0.000 0.638 269 I N 0.396 121.046 120.570 0.133 0.000 3.878 269 I HA 0.555 4.852 4.170 0.212 0.000 0.273 269 I C 1.617 177.787 176.117 0.087 0.000 1.165 269 I CA 0.762 62.132 61.300 0.116 0.000 1.360 269 I CB 0.688 38.769 38.000 0.134 0.000 1.539 269 I HN 0.440 nan 8.210 nan 0.000 0.447 270 G N 2.447 111.292 108.800 0.074 0.000 2.181 270 G HA2 -0.133 3.954 3.960 0.212 0.000 0.152 270 G HA3 -0.133 3.954 3.960 0.212 0.000 0.152 270 G C -0.153 174.774 174.900 0.046 0.000 1.026 270 G CA -0.637 44.495 45.100 0.052 0.000 0.699 270 G HN 0.192 nan 8.290 nan 0.000 0.497 271 R N -0.610 119.919 120.500 0.049 0.000 2.664 271 R HA 0.661 5.128 4.340 0.212 0.000 0.286 271 R C 1.505 177.825 176.300 0.033 0.000 0.967 271 R CA -0.914 55.211 56.100 0.042 0.000 0.933 271 R CB 1.239 31.570 30.300 0.051 0.000 1.146 271 R HN 0.100 nan 8.270 nan 0.000 0.468 272 L N 1.441 122.682 121.223 0.030 0.000 2.093 272 L HA -0.216 4.251 4.340 0.212 0.000 0.208 272 L C 1.903 178.793 176.870 0.034 0.000 1.085 272 L CA 1.324 56.184 54.840 0.034 0.000 0.755 272 L CB -0.406 41.672 42.059 0.030 0.000 0.904 272 L HN 0.753 nan 8.230 nan 0.000 0.435 273 D N -0.614 119.800 120.400 0.025 0.000 2.117 273 D HA -0.197 4.570 4.640 0.212 0.000 0.198 273 D C 1.930 178.218 176.300 -0.019 0.000 0.982 273 D CA 1.988 55.995 54.000 0.012 0.000 0.828 273 D CB -0.929 39.883 40.800 0.021 0.000 0.967 273 D HN 0.358 nan 8.370 nan 0.000 0.464 274 T N -1.495 113.047 114.554 -0.019 0.000 2.915 274 T HA -0.069 4.408 4.350 0.212 0.000 0.269 274 T C 2.217 176.801 174.700 -0.195 0.000 1.071 274 T CA 0.991 63.023 62.100 -0.113 0.000 1.132 274 T CB -0.495 68.358 68.868 -0.026 0.000 0.878 274 T HN 0.105 nan 8.240 nan 0.000 0.479 275 M N 0.807 120.380 119.600 -0.044 0.000 2.117 275 M HA -0.030 4.577 4.480 0.212 0.000 0.262 275 M C 2.427 178.751 176.300 0.040 0.000 1.065 275 M CA 1.222 56.555 55.300 0.056 0.000 1.114 275 M CB -0.528 32.181 32.600 0.181 0.000 1.361 275 M HN 0.146 nan 8.290 nan 0.000 0.408 276 V N -0.492 119.419 119.914 -0.005 0.000 2.379 276 V HA -0.197 4.050 4.120 0.212 0.000 0.245 276 V C 2.306 178.267 176.094 -0.222 0.000 1.044 276 V CA 2.029 64.259 62.300 -0.116 0.000 1.036 276 V CB -0.940 30.850 31.823 -0.056 0.000 0.664 276 V HN 0.468 nan 8.190 nan 0.000 0.453 277 T N 0.565 114.994 114.554 -0.209 0.000 2.720 277 T HA -0.186 4.291 4.350 0.212 0.000 0.268 277 T C 2.055 176.537 174.700 -0.364 0.000 1.037 277 T CA 1.785 63.748 62.100 -0.229 0.000 1.144 277 T CB -0.390 68.375 68.868 -0.171 0.000 0.864 277 T HN 0.566 nan 8.240 nan 0.000 0.444 278 A N 0.937 123.379 122.820 -0.630 0.000 1.933 278 A HA 0.009 4.456 4.320 0.212 0.000 0.218 278 A C 2.219 179.604 177.584 -0.332 0.000 1.175 278 A CA 1.245 52.892 52.037 -0.650 0.000 0.628 278 A CB -0.701 17.880 19.000 -0.700 0.000 0.814 278 A HN 0.431 nan 8.150 nan 0.000 0.444 279 L N -0.362 120.624 121.223 -0.395 0.000 2.027 279 L HA -0.077 4.390 4.340 0.212 0.000 0.206 279 L C 2.547 179.176 176.870 -0.402 0.000 1.074 279 L CA 2.601 57.112 54.840 -0.548 0.000 0.745 279 L CB -0.823 40.605 42.059 -1.051 0.000 0.898 279 L HN 0.306 nan 8.230 nan 0.000 0.433 280 S N -1.168 114.329 115.700 -0.337 0.000 2.383 280 S HA -0.239 4.358 4.470 0.212 0.000 0.229 280 S C 2.295 176.791 174.600 -0.174 0.000 1.030 280 S CA 1.410 59.466 58.200 -0.241 0.000 1.002 280 S CB -0.875 62.214 63.200 -0.185 0.000 0.829 280 S HN 0.799 nan 8.310 nan 0.000 0.467 281 C N 2.054 121.279 119.300 -0.126 0.000 2.500 281 C HA 0.363 4.949 4.460 0.212 0.000 0.273 281 C C 1.645 176.584 174.990 -0.085 0.000 1.428 281 C CA -0.976 58.011 59.018 -0.053 0.000 1.766 281 C CB -2.621 25.171 27.740 0.086 0.000 1.817 281 C HN 0.738 nan 8.230 nan 0.000 0.543 282 C N 0.926 120.139 119.300 -0.144 0.000 2.534 282 C HA 0.426 5.013 4.460 0.212 0.000 0.385 282 C C 0.585 175.429 174.990 -0.244 0.000 1.264 282 C CA -0.594 58.315 59.018 -0.181 0.000 2.342 282 C CB 0.122 27.741 27.740 -0.203 0.000 2.564 282 C HN 0.680 nan 8.230 nan 0.000 0.603 283 Q N 1.750 121.357 119.800 -0.322 0.000 2.330 283 Q HA 0.030 4.497 4.340 0.212 0.000 0.279 283 Q C 1.379 177.103 176.000 -0.460 0.000 1.024 283 Q CA 0.912 56.442 55.803 -0.454 0.000 0.900 283 Q CB 0.827 29.096 28.738 -0.782 0.000 1.221 283 Q HN 1.019 nan 8.270 nan 0.000 0.396 284 E N 2.984 122.969 120.200 -0.358 0.000 2.204 284 E HA -0.160 4.316 4.350 0.212 0.000 0.195 284 E C 1.000 177.449 176.600 -0.252 0.000 0.990 284 E CA 1.253 57.493 56.400 -0.266 0.000 0.821 284 E CB -0.008 29.576 29.700 -0.192 0.000 0.750 284 E HN 0.574 nan 8.360 nan 0.000 0.477 285 A N 0.494 123.119 122.820 -0.326 0.000 1.997 285 A HA 0.051 4.498 4.320 0.212 0.000 0.212 285 A C 1.203 178.717 177.584 -0.116 0.000 1.178 285 A CA 0.705 52.629 52.037 -0.189 0.000 0.698 285 A CB -0.208 18.733 19.000 -0.097 0.000 0.842 285 A HN 0.551 nan 8.150 nan 0.000 0.458 286 Y N -3.117 117.117 120.300 -0.109 0.000 2.791 286 Y HA 0.520 5.194 4.550 0.207 0.000 0.263 286 Y C 0.700 176.484 175.900 -0.192 0.000 1.089 286 Y CA -1.192 56.833 58.100 -0.126 0.000 1.253 286 Y CB -0.851 37.541 38.460 -0.113 0.000 1.360 286 Y HN 0.093 nan 8.280 nan 0.000 0.569 287 G N 1.378 110.003 108.800 -0.291 0.000 2.554 287 G HA2 0.442 4.529 3.960 0.212 0.000 0.238 287 G HA3 0.442 4.529 3.960 0.212 0.000 0.238 287 G C -0.939 173.833 174.900 -0.214 0.000 1.259 287 G CA -0.056 44.879 45.100 -0.276 0.000 0.843 287 G HN 0.122 nan 8.290 nan 0.000 0.582 288 V N 0.250 120.007 119.914 -0.261 0.000 2.656 288 V HA 0.641 4.887 4.120 0.212 0.000 0.307 288 V C -0.027 175.992 176.094 -0.126 0.000 1.051 288 V CA -0.732 61.494 62.300 -0.123 0.000 0.893 288 V CB 1.942 33.768 31.823 0.005 0.000 0.999 288 V HN 0.822 nan 8.190 nan 0.000 0.426 289 S N 3.124 118.783 115.700 -0.069 0.000 2.532 289 S HA 0.794 5.391 4.470 0.212 0.000 0.299 289 S C -1.123 173.512 174.600 0.059 0.000 1.105 289 S CA -0.426 57.729 58.200 -0.075 0.000 1.018 289 S CB 1.609 64.748 63.200 -0.102 0.000 1.021 289 S HN 0.488 nan 8.310 nan 0.000 0.483 290 V N 6.170 126.032 119.914 -0.088 0.000 2.448 290 V HA 0.503 4.750 4.120 0.212 0.000 0.295 290 V C -0.235 175.906 176.094 0.079 0.000 1.025 290 V CA -0.692 61.610 62.300 0.002 0.000 0.859 290 V CB 1.569 33.383 31.823 -0.015 0.000 0.988 290 V HN 0.842 nan 8.190 nan 0.000 0.431 291 I N 4.735 125.332 120.570 0.044 0.000 2.352 291 I HA 0.208 4.505 4.170 0.212 0.000 0.290 291 I C 0.744 176.884 176.117 0.038 0.000 1.036 291 I CA 0.133 61.452 61.300 0.031 0.000 1.336 291 I CB 1.523 39.468 38.000 -0.092 0.000 1.407 291 I HN 0.425 nan 8.210 nan 0.000 0.497 292 V N 5.282 125.250 119.914 0.089 0.000 3.307 292 V HA 0.159 4.406 4.120 0.212 0.000 0.244 292 V C 1.318 177.452 176.094 0.067 0.000 1.196 292 V CA 0.249 62.600 62.300 0.085 0.000 1.132 292 V CB 0.126 32.024 31.823 0.125 0.000 0.875 292 V HN 0.850 nan 8.190 nan 0.000 0.468 293 G N 0.683 109.526 108.800 0.072 0.000 2.554 293 G HA2 0.347 4.434 3.960 0.212 0.000 0.238 293 G HA3 0.347 4.434 3.960 0.212 0.000 0.238 293 G C -0.497 174.421 174.900 0.030 0.000 1.259 293 G CA 0.050 45.186 45.100 0.061 0.000 0.843 293 G HN 0.103 nan 8.290 nan 0.000 0.582 294 V N 5.121 125.054 119.914 0.032 0.000 2.364 294 V HA 0.281 4.528 4.120 0.212 0.000 0.272 294 V C -1.424 174.679 176.094 0.015 0.000 1.036 294 V CA -1.175 61.133 62.300 0.013 0.000 0.880 294 V CB 1.387 33.221 31.823 0.018 0.000 0.991 294 V HN 0.696 nan 8.190 nan 0.000 0.460 295 P HA 0.354 nan 4.420 nan 0.000 0.276 295 P C -2.761 174.544 177.300 0.008 0.000 1.252 295 P CA -1.925 61.177 63.100 0.002 0.000 0.802 295 P CB 0.152 31.842 31.700 -0.016 0.000 1.035 296 P HA 0.093 nan 4.420 nan 0.000 0.271 296 P C -0.286 177.018 177.300 0.007 0.000 1.216 296 P CA 0.185 63.293 63.100 0.013 0.000 0.776 296 P CB 0.034 31.743 31.700 0.014 0.000 0.881 297 D N 1.700 122.106 120.400 0.009 0.000 2.533 297 D HA -0.016 4.751 4.640 0.212 0.000 0.236 297 D C 0.219 176.521 176.300 0.004 0.000 1.137 297 D CA 1.010 55.015 54.000 0.007 0.000 0.867 297 D CB -0.058 40.747 40.800 0.009 0.000 1.170 297 D HN 0.311 nan 8.370 nan 0.000 0.474 298 S N 0.592 116.292 115.700 0.001 0.000 3.358 298 S HA -0.261 4.336 4.470 0.212 0.000 0.309 298 S C -0.188 174.412 174.600 -0.001 0.000 1.247 298 S CA 0.651 58.851 58.200 -0.000 0.000 0.961 298 S CB -1.378 61.824 63.200 0.002 0.000 1.074 298 S HN 0.707 nan 8.310 nan 0.000 0.625 299 Q N 0.657 120.457 119.800 -0.002 0.000 2.256 299 Q HA 0.434 4.901 4.340 0.212 0.000 0.257 299 Q C -0.052 175.947 176.000 -0.003 0.000 0.936 299 Q CA -0.379 55.425 55.803 0.001 0.000 0.903 299 Q CB 1.023 29.764 28.738 0.005 0.000 1.263 299 Q HN 0.406 nan 8.270 nan 0.000 0.440 300 N N 1.640 120.340 118.700 0.001 0.000 2.487 300 N HA 0.350 5.217 4.740 0.212 0.000 0.292 300 N C -0.808 174.709 175.510 0.012 0.000 1.108 300 N CA -0.524 52.526 53.050 0.001 0.000 0.956 300 N CB 0.982 39.470 38.487 0.003 0.000 1.176 300 N HN 0.297 nan 8.380 nan 0.000 0.484 301 L N -0.412 120.824 121.223 0.021 0.000 2.416 301 L HA 0.637 5.104 4.340 0.212 0.000 0.262 301 L C 0.315 177.216 176.870 0.052 0.000 1.093 301 L CA -0.488 54.379 54.840 0.045 0.000 0.801 301 L CB 1.042 43.149 42.059 0.080 0.000 1.191 301 L HN 0.294 nan 8.230 nan 0.000 0.459 302 S N 1.518 117.248 115.700 0.050 0.000 2.473 302 S HA 0.905 5.502 4.470 0.212 0.000 0.307 302 S C -0.563 174.065 174.600 0.046 0.000 1.094 302 S CA -0.637 57.588 58.200 0.042 0.000 1.070 302 S CB 0.770 63.984 63.200 0.023 0.000 1.019 302 S HN 0.880 nan 8.310 nan 0.000 0.480 303 M N 2.796 122.424 119.600 0.047 0.000 2.578 303 M HA 0.586 5.193 4.480 0.212 0.000 0.276 303 M C -1.288 175.011 176.300 -0.003 0.000 1.245 303 M CA -0.784 54.525 55.300 0.016 0.000 0.871 303 M CB 1.139 33.757 32.600 0.029 0.000 1.722 303 M HN 0.413 nan 8.290 nan 0.000 0.473 304 N N 1.991 120.666 118.700 -0.041 0.000 2.414 304 N HA 0.461 5.328 4.740 0.212 0.000 0.256 304 N C -2.096 173.384 175.510 -0.050 0.000 1.029 304 N CA -1.972 51.054 53.050 -0.040 0.000 0.948 304 N CB 1.302 39.758 38.487 -0.052 0.000 1.102 304 N HN 0.556 nan 8.380 nan 0.000 0.496 305 P HA -0.083 nan 4.420 nan 0.000 0.228 305 P C 1.445 178.721 177.300 -0.040 0.000 1.151 305 P CA 0.657 63.747 63.100 -0.017 0.000 0.770 305 P CB 0.262 31.966 31.700 0.005 0.000 0.786 306 M N -0.931 118.641 119.600 -0.048 0.000 2.358 306 M HA -0.061 4.546 4.480 0.212 0.000 0.264 306 M C 1.988 178.237 176.300 -0.084 0.000 1.064 306 M CA 1.019 56.285 55.300 -0.057 0.000 1.093 306 M CB -1.225 31.344 32.600 -0.052 0.000 1.401 306 M HN 0.042 nan 8.290 nan 0.000 0.440 307 L N -0.753 120.402 121.223 -0.114 0.000 2.131 307 L HA -0.216 4.251 4.340 0.212 0.000 0.210 307 L C 2.185 178.957 176.870 -0.163 0.000 1.092 307 L CA 0.946 55.686 54.840 -0.167 0.000 0.759 307 L CB -0.437 41.474 42.059 -0.246 0.000 0.903 307 L HN 0.290 nan 8.230 nan 0.000 0.435 308 L N -1.427 119.726 121.223 -0.117 0.000 2.202 308 L HA -0.118 4.349 4.340 0.212 0.000 0.205 308 L C 2.367 179.205 176.870 -0.054 0.000 1.083 308 L CA 0.240 55.034 54.840 -0.076 0.000 0.790 308 L CB -0.270 41.781 42.059 -0.014 0.000 0.942 308 L HN 0.166 nan 8.230 nan 0.000 0.452 309 L N 0.256 121.451 121.223 -0.046 0.000 2.187 309 L HA -0.205 4.262 4.340 0.212 0.000 0.213 309 L C 2.693 179.538 176.870 -0.042 0.000 1.100 309 L CA 1.852 56.672 54.840 -0.034 0.000 0.765 309 L CB -0.353 41.689 42.059 -0.029 0.000 0.904 309 L HN 0.333 nan 8.230 nan 0.000 0.437 310 S N -1.528 114.135 115.700 -0.062 0.000 2.447 310 S HA 0.120 4.717 4.470 0.212 0.000 0.233 310 S C 1.581 176.141 174.600 -0.066 0.000 1.006 310 S CA 0.705 58.864 58.200 -0.067 0.000 0.957 310 S CB -0.147 62.998 63.200 -0.092 0.000 0.773 310 S HN 0.658 nan 8.310 nan 0.000 0.507 311 G N 0.445 109.205 108.800 -0.066 0.000 2.613 311 G HA2 -0.086 4.001 3.960 0.212 0.000 0.199 311 G HA3 -0.086 4.001 3.960 0.212 0.000 0.199 311 G C 0.066 174.928 174.900 -0.064 0.000 0.991 311 G CA -0.690 44.380 45.100 -0.050 0.000 0.756 311 G HN 0.425 nan 8.290 nan 0.000 0.515 312 R N 0.767 121.205 120.500 -0.104 0.000 2.734 312 R HA 0.466 4.933 4.340 0.212 0.000 0.266 312 R C -0.389 175.878 176.300 -0.055 0.000 1.044 312 R CA 0.761 56.789 56.100 -0.121 0.000 1.128 312 R CB 0.347 30.533 30.300 -0.189 0.000 1.010 312 R HN 0.115 nan 8.270 nan 0.000 0.461 313 T N 1.796 116.329 114.554 -0.035 0.000 2.807 313 T HA 0.257 4.734 4.350 0.212 0.000 0.279 313 T C -1.347 173.418 174.700 0.108 0.000 0.993 313 T CA -0.444 61.679 62.100 0.038 0.000 0.970 313 T CB 0.831 69.720 68.868 0.034 0.000 0.950 313 T HN 0.382 nan 8.240 nan 0.000 0.441 314 W N 5.533 126.795 121.300 -0.062 0.000 2.656 314 W HA 0.618 5.253 4.660 -0.043 0.000 0.327 314 W C -0.654 175.830 176.519 -0.058 0.000 1.041 314 W CA -1.547 55.755 57.345 -0.072 0.000 1.229 314 W CB 1.012 30.430 29.460 -0.070 0.000 1.397 314 W HN 0.688 nan 8.180 nan 0.000 0.479 315 K N 3.545 124.006 120.400 0.102 0.000 2.533 315 K HA 0.925 5.372 4.320 0.212 0.000 0.284 315 K C -0.707 175.816 176.600 -0.130 0.000 1.025 315 K CA -1.021 55.225 56.287 -0.067 0.000 0.900 315 K CB 1.725 34.217 32.500 -0.012 0.000 1.519 315 K HN 0.538 nan 8.250 nan 0.000 0.432 316 G N -0.672 108.040 108.800 -0.148 0.000 2.725 316 G HA2 0.806 4.893 3.960 0.212 0.000 0.288 316 G HA3 0.806 4.893 3.960 0.212 0.000 0.288 316 G C -1.743 173.094 174.900 -0.105 0.000 1.399 316 G CA -0.607 44.414 45.100 -0.131 0.000 0.859 316 G HN 0.805 nan 8.290 nan 0.000 0.479 317 A N -0.506 122.263 122.820 -0.086 0.000 2.605 317 A HA 0.663 5.110 4.320 0.212 0.000 0.294 317 A C -1.519 176.034 177.584 -0.052 0.000 1.062 317 A CA -0.537 51.450 52.037 -0.082 0.000 0.682 317 A CB 1.294 20.261 19.000 -0.055 0.000 1.278 317 A HN 0.649 nan 8.150 nan 0.000 0.410 318 I N 1.359 121.902 120.570 -0.046 0.000 2.392 318 I HA 0.416 4.713 4.170 0.212 0.000 0.295 318 I C 0.508 176.776 176.117 0.251 0.000 0.985 318 I CA -0.095 61.260 61.300 0.091 0.000 1.221 318 I CB 0.743 38.748 38.000 0.007 0.000 1.366 318 I HN 0.943 nan 8.210 nan 0.000 0.467 319 F N 5.854 125.909 119.950 0.174 0.000 3.091 319 F HA -0.248 4.405 4.527 0.210 0.000 0.288 319 F C 1.199 177.081 175.800 0.137 0.000 0.907 319 F CA 0.968 59.070 58.000 0.171 0.000 1.028 319 F CB -1.215 37.750 39.000 -0.057 0.000 1.022 319 F HN 0.898 nan 8.300 nan 0.000 0.665 320 G N -0.172 108.607 108.800 -0.035 0.000 2.168 320 G HA2 0.086 4.173 3.960 0.212 0.000 0.257 320 G HA3 0.086 4.173 3.960 0.212 0.000 0.257 320 G C 2.271 176.912 174.900 -0.431 0.000 0.997 320 G CA 1.132 46.076 45.100 -0.260 0.000 0.708 320 G HN 2.329 nan 8.290 nan 0.000 0.520 321 G N -1.873 106.809 108.800 -0.197 0.000 2.184 321 G HA2 -0.233 3.854 3.960 0.212 0.000 0.264 321 G HA3 -0.233 3.854 3.960 0.212 0.000 0.264 321 G C 0.390 175.199 174.900 -0.151 0.000 0.975 321 G CA 0.576 45.571 45.100 -0.175 0.000 0.642 321 G HN 1.221 nan 8.290 nan 0.000 0.536 322 F N 1.747 121.673 119.950 -0.040 0.000 2.495 322 F HA 0.386 5.046 4.527 0.221 0.000 0.365 322 F C 1.350 177.231 175.800 0.135 0.000 1.090 322 F CA -0.205 57.792 58.000 -0.004 0.000 1.235 322 F CB 0.740 39.639 39.000 -0.168 0.000 1.119 322 F HN -0.074 nan 8.300 nan 0.000 0.562 323 K N 2.407 122.993 120.400 0.311 0.000 2.402 323 K HA 0.032 4.479 4.320 0.212 0.000 0.285 323 K C 1.183 177.932 176.600 0.247 0.000 1.054 323 K CA 0.210 56.630 56.287 0.221 0.000 1.001 323 K CB 0.579 33.171 32.500 0.154 0.000 0.946 323 K HN 0.798 nan 8.250 nan 0.000 0.473 324 S N 3.368 119.195 115.700 0.211 0.000 2.355 324 S HA -0.200 4.397 4.470 0.212 0.000 0.222 324 S C 1.879 176.548 174.600 0.115 0.000 1.031 324 S CA 0.898 59.228 58.200 0.217 0.000 0.993 324 S CB -0.038 63.122 63.200 -0.066 0.000 0.859 324 S HN 0.641 nan 8.310 nan 0.000 0.453 325 K N 0.941 121.373 120.400 0.053 0.000 2.167 325 K HA -0.050 4.397 4.320 0.212 0.000 0.203 325 K C 1.310 177.938 176.600 0.046 0.000 1.052 325 K CA 1.292 57.598 56.287 0.032 0.000 0.956 325 K CB -0.130 32.376 32.500 0.009 0.000 0.735 325 K HN 0.258 nan 8.250 nan 0.000 0.451 326 D N -0.159 120.279 120.400 0.063 0.000 2.117 326 D HA -0.072 4.695 4.640 0.212 0.000 0.198 326 D C 1.761 178.097 176.300 0.060 0.000 0.982 326 D CA 1.149 55.187 54.000 0.063 0.000 0.828 326 D CB 0.042 40.889 40.800 0.078 0.000 0.967 326 D HN 0.102 nan 8.370 nan 0.000 0.464 327 S N -0.212 115.530 115.700 0.070 0.000 2.406 327 S HA -0.017 4.580 4.470 0.212 0.000 0.224 327 S C 2.319 176.876 174.600 -0.072 0.000 1.030 327 S CA 0.053 58.242 58.200 -0.018 0.000 0.958 327 S CB 0.035 63.178 63.200 -0.096 0.000 0.811 327 S HN 0.037 nan 8.310 nan 0.000 0.489 328 V N 3.195 123.114 119.914 0.008 0.000 2.287 328 V HA -0.127 4.120 4.120 0.212 0.000 0.248 328 V C -0.806 175.303 176.094 0.024 0.000 1.053 328 V CA 1.914 64.232 62.300 0.031 0.000 1.027 328 V CB -1.618 30.262 31.823 0.095 0.000 0.646 328 V HN 0.343 nan 8.190 nan 0.000 0.447 329 P HA -0.118 nan 4.420 nan 0.000 0.217 329 P C 1.535 178.854 177.300 0.032 0.000 1.150 329 P CA 1.303 64.421 63.100 0.030 0.000 0.832 329 P CB -0.055 31.661 31.700 0.027 0.000 0.787 330 K N -0.423 119.993 120.400 0.025 0.000 2.057 330 K HA -0.053 4.394 4.320 0.212 0.000 0.206 330 K C 2.089 178.725 176.600 0.059 0.000 1.050 330 K CA 1.132 57.441 56.287 0.036 0.000 0.935 330 K CB -0.809 31.712 32.500 0.036 0.000 0.715 330 K HN 0.182 nan 8.250 nan 0.000 0.439 331 L N 0.804 122.047 121.223 0.033 0.000 2.046 331 L HA -0.190 4.277 4.340 0.212 0.000 0.208 331 L C 2.409 179.412 176.870 0.223 0.000 1.077 331 L CA 0.860 55.784 54.840 0.139 0.000 0.747 331 L CB -0.490 41.568 42.059 -0.002 0.000 0.896 331 L HN -0.029 nan 8.230 nan 0.000 0.432 332 V N -0.023 119.964 119.914 0.122 0.000 2.343 332 V HA -0.287 3.960 4.120 0.212 0.000 0.247 332 V C 2.757 178.904 176.094 0.088 0.000 1.051 332 V CA 1.779 64.147 62.300 0.113 0.000 1.036 332 V CB -0.816 31.049 31.823 0.070 0.000 0.654 332 V HN 0.484 nan 8.190 nan 0.000 0.451 333 A N -0.067 122.785 122.820 0.053 0.000 1.908 333 A HA -0.277 4.170 4.320 0.212 0.000 0.218 333 A C 1.977 179.544 177.584 -0.028 0.000 1.181 333 A CA 2.177 54.221 52.037 0.012 0.000 0.627 333 A CB -0.650 18.359 19.000 0.016 0.000 0.818 333 A HN 0.550 nan 8.150 nan 0.000 0.445 334 D N -1.197 119.207 120.400 0.007 0.000 2.117 334 D HA -0.121 4.646 4.640 0.212 0.000 0.197 334 D C 1.584 177.680 176.300 -0.340 0.000 0.987 334 D CA 1.165 55.136 54.000 -0.049 0.000 0.829 334 D CB -0.481 40.413 40.800 0.157 0.000 0.961 334 D HN 0.459 nan 8.370 nan 0.000 0.460 335 F N 1.243 120.788 119.950 -0.674 0.000 2.126 335 F HA -0.200 4.454 4.527 0.211 0.000 0.299 335 F C 2.108 177.614 175.800 -0.489 0.000 1.096 335 F CA 1.221 58.630 58.000 -0.984 0.000 1.255 335 F CB -0.172 38.389 39.000 -0.732 0.000 0.997 335 F HN -0.166 nan 8.300 nan 0.000 0.479 336 M N 0.105 119.475 119.600 -0.383 0.000 2.296 336 M HA -0.039 4.568 4.480 0.212 0.000 0.265 336 M C 2.132 178.215 176.300 -0.362 0.000 1.064 336 M CA 1.392 56.469 55.300 -0.370 0.000 1.109 336 M CB -1.835 30.684 32.600 -0.134 0.000 1.396 336 M HN 0.308 nan 8.290 nan 0.000 0.430 337 A N -0.240 122.398 122.820 -0.303 0.000 2.302 337 A HA 0.069 4.516 4.320 0.212 0.000 0.219 337 A C 0.642 178.066 177.584 -0.267 0.000 1.243 337 A CA 0.034 51.937 52.037 -0.225 0.000 0.856 337 A CB -0.194 18.725 19.000 -0.135 0.000 0.893 337 A HN 0.405 nan 8.150 nan 0.000 0.491 338 K N -0.612 119.531 120.400 -0.429 0.000 3.129 338 K HA -0.167 4.280 4.320 0.212 0.000 0.273 338 K C 0.369 176.810 176.600 -0.266 0.000 1.123 338 K CA 1.049 57.096 56.287 -0.400 0.000 0.800 338 K CB -1.797 30.539 32.500 -0.273 0.000 1.238 338 K HN 0.525 nan 8.250 nan 0.000 0.492 339 K N -0.025 120.209 120.400 -0.276 0.000 2.296 339 K HA 0.037 4.484 4.320 0.212 0.000 0.200 339 K C 1.107 177.753 176.600 0.078 0.000 1.048 339 K CA 1.058 57.307 56.287 -0.063 0.000 0.966 339 K CB -0.143 32.378 32.500 0.036 0.000 0.754 339 K HN 0.465 nan 8.250 nan 0.000 0.466 340 F N -2.260 117.657 119.950 -0.054 0.000 2.686 340 F HA 0.674 5.330 4.527 0.215 0.000 0.311 340 F C -1.411 174.370 175.800 -0.031 0.000 1.128 340 F CA -2.036 55.935 58.000 -0.047 0.000 0.946 340 F CB 0.809 39.712 39.000 -0.162 0.000 1.336 340 F HN -0.214 nan 8.300 nan 0.000 0.457 341 A N 1.747 124.718 122.820 0.252 0.000 2.324 341 A HA 0.770 5.217 4.320 0.212 0.000 0.330 341 A C -0.376 177.337 177.584 0.214 0.000 1.165 341 A CA -0.705 51.450 52.037 0.197 0.000 0.813 341 A CB 1.076 20.155 19.000 0.131 0.000 1.197 341 A HN 0.988 nan 8.150 nan 0.000 0.484 342 L N 0.474 121.812 121.223 0.192 0.000 2.537 342 L HA 0.088 4.555 4.340 0.212 0.000 0.224 342 L C 1.126 178.028 176.870 0.053 0.000 1.065 342 L CA 0.122 54.975 54.840 0.023 0.000 0.860 342 L CB -0.098 41.818 42.059 -0.238 0.000 1.086 342 L HN 0.655 nan 8.230 nan 0.000 0.482 343 D N 1.103 121.554 120.400 0.086 0.000 2.133 343 D HA -0.157 4.609 4.640 0.212 0.000 0.195 343 D C -0.641 175.691 176.300 0.053 0.000 0.997 343 D CA 1.470 55.506 54.000 0.060 0.000 0.840 343 D CB -1.231 39.604 40.800 0.058 0.000 0.947 343 D HN 0.230 nan 8.370 nan 0.000 0.452 344 P HA -0.056 nan 4.420 nan 0.000 0.221 344 P C 1.443 178.785 177.300 0.070 0.000 1.145 344 P CA 0.725 63.866 63.100 0.068 0.000 0.795 344 P CB -0.022 31.730 31.700 0.087 0.000 0.775 345 L N -1.937 119.333 121.223 0.078 0.000 2.341 345 L HA 0.069 4.536 4.340 0.212 0.000 0.214 345 L C 1.096 178.003 176.870 0.060 0.000 1.115 345 L CA 0.281 55.169 54.840 0.080 0.000 0.820 345 L CB -0.311 41.807 42.059 0.098 0.000 0.944 345 L HN -0.086 nan 8.230 nan 0.000 0.452 346 I N 0.441 121.037 120.570 0.043 0.000 2.304 346 I HA 0.042 4.339 4.170 0.212 0.000 0.291 346 I C 1.163 177.290 176.117 0.018 0.000 1.018 346 I CA -0.031 61.289 61.300 0.033 0.000 1.260 346 I CB 1.539 39.550 38.000 0.017 0.000 1.390 346 I HN 0.061 nan 8.210 nan 0.000 0.475 347 T N 0.391 114.969 114.554 0.041 0.000 2.971 347 T HA 0.250 4.727 4.350 0.212 0.000 0.252 347 T C 0.310 174.837 174.700 -0.289 0.000 1.022 347 T CA 0.131 62.197 62.100 -0.057 0.000 0.980 347 T CB 0.042 68.944 68.868 0.056 0.000 1.044 347 T HN 0.522 nan 8.240 nan 0.000 0.501 348 H N 0.373 119.432 119.070 -0.018 0.000 2.996 348 H HA 0.665 5.348 4.556 0.211 0.000 0.368 348 H C -1.145 174.164 175.328 -0.032 0.000 1.185 348 H CA -0.922 55.110 56.048 -0.026 0.000 1.160 348 H CB 2.375 32.115 29.762 -0.036 0.000 1.820 348 H HN 0.256 nan 8.280 nan 0.000 0.547 349 V N 0.938 120.900 119.914 0.080 0.000 2.709 349 V HA 0.795 5.042 4.120 0.212 0.000 0.308 349 V C -1.068 175.034 176.094 0.014 0.000 1.062 349 V CA -0.689 61.628 62.300 0.028 0.000 0.901 349 V CB 1.760 33.587 31.823 0.007 0.000 1.003 349 V HN 0.601 nan 8.190 nan 0.000 0.425 350 L N 3.929 125.141 121.223 -0.020 0.000 2.465 350 L HA 0.659 5.126 4.340 0.212 0.000 0.257 350 L C -2.653 174.177 176.870 -0.066 0.000 0.988 350 L CA -1.845 52.970 54.840 -0.041 0.000 0.827 350 L CB 3.448 45.469 42.059 -0.063 0.000 1.397 350 L HN 0.479 nan 8.230 nan 0.000 0.410 351 P HA 0.010 nan 4.420 nan 0.000 0.274 351 P C 0.537 177.765 177.300 -0.120 0.000 1.231 351 P CA -0.242 62.815 63.100 -0.071 0.000 0.790 351 P CB 0.760 32.435 31.700 -0.042 0.000 0.951 352 F N 2.746 122.485 119.950 -0.352 0.000 2.192 352 F HA -0.218 4.435 4.527 0.211 0.000 0.301 352 F C 1.666 177.298 175.800 -0.279 0.000 1.079 352 F CA 1.885 59.596 58.000 -0.482 0.000 1.303 352 F CB -0.677 37.862 39.000 -0.768 0.000 1.024 352 F HN 0.269 nan 8.300 nan 0.000 0.494 353 E N 0.266 120.284 120.200 -0.304 0.000 2.265 353 E HA -0.147 4.330 4.350 0.212 0.000 0.196 353 E C 1.323 177.744 176.600 -0.298 0.000 0.996 353 E CA 1.119 57.324 56.400 -0.326 0.000 0.832 353 E CB -0.261 29.366 29.700 -0.121 0.000 0.756 353 E HN 0.410 nan 8.360 nan 0.000 0.491 354 K N 0.254 120.505 120.400 -0.247 0.000 2.577 354 K HA 0.214 4.661 4.320 0.212 0.000 0.210 354 K C 1.319 177.798 176.600 -0.203 0.000 1.048 354 K CA -0.155 56.024 56.287 -0.180 0.000 1.188 354 K CB 0.190 32.623 32.500 -0.112 0.000 0.910 354 K HN 0.147 nan 8.250 nan 0.000 0.483 355 I N 1.215 121.584 120.570 -0.336 0.000 2.248 355 I HA -0.374 3.923 4.170 0.212 0.000 0.248 355 I C 1.448 177.526 176.117 -0.064 0.000 1.107 355 I CA 1.474 62.584 61.300 -0.317 0.000 1.373 355 I CB 0.118 37.728 38.000 -0.650 0.000 1.055 355 I HN 0.339 nan 8.210 nan 0.000 0.418 356 N N 0.919 119.583 118.700 -0.060 0.000 2.084 356 N HA -0.228 4.639 4.740 0.212 0.000 0.190 356 N C 1.658 177.217 175.510 0.082 0.000 1.030 356 N CA 1.619 54.714 53.050 0.075 0.000 0.849 356 N CB -0.390 38.117 38.487 0.033 0.000 1.012 356 N HN 0.529 nan 8.380 nan 0.000 0.423 357 E N 0.216 120.417 120.200 0.001 0.000 2.118 357 E HA -0.135 4.342 4.350 0.212 0.000 0.195 357 E C 2.001 178.583 176.600 -0.030 0.000 0.992 357 E CA 1.031 57.421 56.400 -0.016 0.000 0.804 357 E CB -0.245 29.429 29.700 -0.043 0.000 0.741 357 E HN 0.419 nan 8.360 nan 0.000 0.458 358 G N 0.524 109.298 108.800 -0.043 0.000 2.418 358 G HA2 -0.241 3.846 3.960 0.212 0.000 0.217 358 G HA3 -0.241 3.846 3.960 0.212 0.000 0.217 358 G C 1.243 176.057 174.900 -0.143 0.000 1.158 358 G CA 0.414 45.440 45.100 -0.123 0.000 0.771 358 G HN 0.140 nan 8.290 nan 0.000 0.545 359 F N 1.535 121.441 119.950 -0.074 0.000 2.186 359 F HA 0.018 4.671 4.527 0.211 0.000 0.299 359 F C 2.428 178.218 175.800 -0.017 0.000 1.090 359 F CA 1.295 59.293 58.000 -0.004 0.000 1.307 359 F CB -0.063 38.997 39.000 0.101 0.000 1.019 359 F HN 0.066 nan 8.300 nan 0.000 0.489 360 D N 0.226 120.698 120.400 0.121 0.000 2.117 360 D HA -0.153 4.614 4.640 0.212 0.000 0.197 360 D C 2.444 178.728 176.300 -0.026 0.000 0.987 360 D CA 1.138 55.164 54.000 0.043 0.000 0.829 360 D CB -0.588 40.223 40.800 0.017 0.000 0.961 360 D HN 0.234 nan 8.370 nan 0.000 0.460 361 L N 0.142 121.308 121.223 -0.094 0.000 2.083 361 L HA -0.163 4.304 4.340 0.212 0.000 0.209 361 L C 2.394 179.174 176.870 -0.150 0.000 1.083 361 L CA 0.518 55.249 54.840 -0.180 0.000 0.752 361 L CB -0.309 41.535 42.059 -0.358 0.000 0.899 361 L HN 0.077 nan 8.230 nan 0.000 0.433 362 L N -0.251 120.889 121.223 -0.138 0.000 2.072 362 L HA -0.142 4.325 4.340 0.212 0.000 0.205 362 L C 2.679 179.528 176.870 -0.036 0.000 1.079 362 L CA 1.587 56.364 54.840 -0.106 0.000 0.752 362 L CB -0.388 41.575 42.059 -0.161 0.000 0.906 362 L HN 0.045 nan 8.230 nan 0.000 0.436 363 R N -0.425 120.075 120.500 0.001 0.000 2.120 363 R HA -0.094 4.373 4.340 0.212 0.000 0.234 363 R C 2.315 178.622 176.300 0.011 0.000 1.123 363 R CA 1.381 57.499 56.100 0.030 0.000 0.975 363 R CB -0.544 29.794 30.300 0.062 0.000 0.866 363 R HN 0.653 nan 8.270 nan 0.000 0.446 364 S N -0.775 114.921 115.700 -0.007 0.000 2.522 364 S HA 0.049 4.646 4.470 0.212 0.000 0.227 364 S C 1.513 176.105 174.600 -0.013 0.000 0.986 364 S CA 0.578 58.772 58.200 -0.011 0.000 0.929 364 S CB 0.374 63.561 63.200 -0.021 0.000 0.769 364 S HN 0.520 nan 8.310 nan 0.000 0.529 365 G N 1.145 109.935 108.800 -0.017 0.000 2.159 365 G HA2 -0.343 3.744 3.960 0.212 0.000 0.256 365 G HA3 -0.343 3.744 3.960 0.212 0.000 0.256 365 G C 0.529 175.421 174.900 -0.014 0.000 0.977 365 G CA 0.551 45.644 45.100 -0.012 0.000 0.652 365 G HN 0.607 nan 8.290 nan 0.000 0.531 366 E N 0.566 120.747 120.200 -0.032 0.000 2.107 366 E HA 0.088 4.565 4.350 0.212 0.000 0.191 366 E C 1.691 178.308 176.600 0.029 0.000 0.982 366 E CA 1.124 57.517 56.400 -0.011 0.000 0.809 366 E CB -0.037 29.641 29.700 -0.037 0.000 0.756 366 E HN 0.757 nan 8.360 nan 0.000 0.459 367 S N -0.523 115.135 115.700 -0.070 0.000 2.617 367 S HA 0.275 4.872 4.470 0.212 0.000 0.283 367 S C 1.008 175.634 174.600 0.044 0.000 1.189 367 S CA -1.022 57.175 58.200 -0.004 0.000 1.036 367 S CB 1.492 64.551 63.200 -0.235 0.000 1.014 367 S HN 0.115 nan 8.310 nan 0.000 0.522 368 I N 0.283 120.914 120.570 0.101 0.000 2.731 368 I HA 0.277 4.574 4.170 0.212 0.000 0.235 368 I C 0.894 177.039 176.117 0.047 0.000 1.064 368 I CA 0.836 62.176 61.300 0.066 0.000 1.439 368 I CB -0.440 37.606 38.000 0.077 0.000 1.255 368 I HN 0.563 nan 8.210 nan 0.000 0.446 369 R N 0.657 121.196 120.500 0.065 0.000 2.561 369 R HA 0.441 4.908 4.340 0.212 0.000 0.297 369 R C -1.033 175.295 176.300 0.045 0.000 0.969 369 R CA -0.282 55.837 56.100 0.031 0.000 0.879 369 R CB 2.024 32.345 30.300 0.036 0.000 1.178 369 R HN 0.081 nan 8.270 nan 0.000 0.445 370 T N 3.990 118.535 114.554 -0.014 0.000 2.767 370 T HA 0.455 4.932 4.350 0.212 0.000 0.284 370 T C 0.372 175.057 174.700 -0.026 0.000 0.973 370 T CA -0.508 61.588 62.100 -0.006 0.000 0.996 370 T CB 0.863 69.677 68.868 -0.090 0.000 0.927 370 T HN 0.210 nan 8.240 nan 0.000 0.456 371 I N 4.334 124.901 120.570 -0.004 0.000 2.331 371 I HA 0.338 4.635 4.170 0.212 0.000 0.292 371 I C 0.097 176.193 176.117 -0.034 0.000 0.998 371 I CA -0.733 60.562 61.300 -0.009 0.000 1.267 371 I CB 0.937 38.940 38.000 0.004 0.000 1.386 371 I HN 0.472 nan 8.210 nan 0.000 0.476 372 L N 5.827 127.016 121.223 -0.056 0.000 2.289 372 L HA 0.431 4.898 4.340 0.212 0.000 0.285 372 L C 0.341 177.114 176.870 -0.162 0.000 1.049 372 L CA -0.311 54.453 54.840 -0.127 0.000 0.804 372 L CB 1.311 43.266 42.059 -0.174 0.000 1.195 372 L HN 0.538 nan 8.230 nan 0.000 0.428 373 T N 2.471 116.932 114.554 -0.156 0.000 2.794 373 T HA 0.524 5.001 4.350 0.212 0.000 0.280 373 T C -0.141 174.456 174.700 -0.172 0.000 0.987 373 T CA -0.287 61.755 62.100 -0.097 0.000 0.993 373 T CB 0.857 69.716 68.868 -0.015 0.000 0.939 373 T HN 0.095 nan 8.240 nan 0.000 0.449 374 F N 0.000 119.945 119.950 -0.008 0.000 2.286 374 F HA 0.000 4.654 4.527 0.211 0.000 0.279 374 F CA 0.000 57.979 58.000 -0.036 0.000 1.383 374 F CB 0.000 38.893 39.000 -0.178 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574