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 2a1h_1_B DATA FIRST_RESID 3 DATA SEQUENCE SSFKAADLQL EMTQKPHKKP GPGEPLVFGK TFTDHMLMVE WNDKGWGQPR DATA SEQUENCE IQPFQNLTLH PASSSLHYSL QLFEGMKAFK GKDQQVRLFR PWLNMDRMLR DATA SEQUENCE SAMRLCLPSF DKLELLECIR RLIEVDKDWV PDAAGTSLYV RPVLIGNEPS DATA SEQUENCE LGVSQPRRAL LFVILCPVGA YFPGGSVTPV SLLADPAFIR AWVGGVGNYK DATA SEQUENCE LGGNYGPTVL VQQEALKRGC EQVLWLYGPD HQLTEVGTMN IFVYWTHEDG DATA SEQUENCE VLELVTPPLN GVILPGVVRQ SLLDMAQTWG EFRVVERTIT MKQLLRALEE DATA SEQUENCE GRVREVFGSG TACQVCPVHR ILYKDRNLHI PTMENGPELI LRFQKELKEI DATA SEQUENCE QYGIRAHEWM FPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.789 174.600 0.314 0.000 1.055 3 S CA 0.000 58.333 58.200 0.222 0.000 1.107 3 S CB 0.000 63.327 63.200 0.211 0.000 0.593 4 S N 0.103 115.924 115.700 0.203 0.000 2.579 4 S HA 0.758 5.226 4.470 -0.004 0.000 0.272 4 S C -1.217 173.357 174.600 -0.044 0.000 1.141 4 S CA -0.795 57.396 58.200 -0.016 0.000 0.843 4 S CB 0.543 63.593 63.200 -0.251 0.000 1.122 4 S HN 0.886 nan 8.310 nan 0.000 0.468 5 F N 1.576 121.389 119.950 -0.229 0.000 2.410 5 F HA 0.674 5.198 4.527 -0.004 0.000 0.334 5 F C 0.151 175.894 175.800 -0.095 0.000 1.134 5 F CA -0.495 57.431 58.000 -0.123 0.000 1.227 5 F CB 0.298 39.151 39.000 -0.245 0.000 1.194 5 F HN 0.339 nan 8.300 nan 0.000 0.571 6 K N 1.543 122.045 120.400 0.171 0.000 2.221 6 K HA 0.591 4.909 4.320 -0.004 0.000 0.258 6 K C 0.405 177.087 176.600 0.137 0.000 0.944 6 K CA -0.618 55.721 56.287 0.087 0.000 0.823 6 K CB 1.958 34.494 32.500 0.060 0.000 1.113 6 K HN 0.801 nan 8.250 nan 0.000 0.431 7 A N 2.072 124.953 122.820 0.101 0.000 2.121 7 A HA -0.097 4.220 4.320 -0.004 0.000 0.218 7 A C 1.870 179.494 177.584 0.067 0.000 1.154 7 A CA 1.801 53.895 52.037 0.094 0.000 0.679 7 A CB -0.425 18.620 19.000 0.076 0.000 0.795 7 A HN 0.783 nan 8.150 nan 0.000 0.458 8 A N -0.478 122.378 122.820 0.059 0.000 2.119 8 A HA -0.022 4.296 4.320 -0.004 0.000 0.217 8 A C 1.267 178.879 177.584 0.047 0.000 1.153 8 A CA 1.343 53.408 52.037 0.047 0.000 0.692 8 A CB -0.172 18.853 19.000 0.041 0.000 0.799 8 A HN 0.378 nan 8.150 nan 0.000 0.458 9 D N -0.741 119.695 120.400 0.060 0.000 2.349 9 D HA 0.120 4.758 4.640 -0.004 0.000 0.214 9 D C 0.168 176.496 176.300 0.047 0.000 1.063 9 D CA -0.187 53.848 54.000 0.058 0.000 0.847 9 D CB -0.011 40.836 40.800 0.077 0.000 0.933 9 D HN 0.327 nan 8.370 nan 0.000 0.513 10 L N 2.213 123.461 121.223 0.042 0.000 2.584 10 L HA -0.017 4.321 4.340 -0.004 0.000 0.272 10 L C 0.030 176.908 176.870 0.014 0.000 1.195 10 L CA 0.475 55.329 54.840 0.023 0.000 0.920 10 L CB 0.317 42.389 42.059 0.022 0.000 1.173 10 L HN -0.164 nan 8.230 nan 0.000 0.489 11 Q N 5.008 124.811 119.800 0.006 0.000 2.290 11 Q HA 0.354 4.692 4.340 -0.004 0.000 0.259 11 Q C -1.067 174.933 176.000 -0.000 0.000 0.941 11 Q CA -0.725 55.081 55.803 0.006 0.000 0.912 11 Q CB 2.063 30.806 28.738 0.008 0.000 1.244 11 Q HN 0.566 nan 8.270 nan 0.000 0.441 12 L N 2.578 123.801 121.223 -0.001 0.000 2.287 12 L HA 0.359 4.696 4.340 -0.004 0.000 0.287 12 L C -0.529 176.345 176.870 0.007 0.000 1.022 12 L CA 0.063 54.898 54.840 -0.009 0.000 0.814 12 L CB 1.327 43.370 42.059 -0.026 0.000 1.217 12 L HN 0.575 nan 8.230 nan 0.000 0.420 13 E N 5.965 126.181 120.200 0.027 0.000 2.186 13 E HA 0.277 4.625 4.350 -0.004 0.000 0.255 13 E C -0.930 175.742 176.600 0.121 0.000 0.881 13 E CA -0.501 55.933 56.400 0.056 0.000 0.752 13 E CB 1.042 30.773 29.700 0.051 0.000 1.176 13 E HN 0.724 nan 8.360 nan 0.000 0.421 14 M N 1.883 121.554 119.600 0.119 0.000 2.241 14 M HA 0.087 4.565 4.480 -0.004 0.000 0.335 14 M C 0.666 177.126 176.300 0.267 0.000 1.122 14 M CA 0.298 55.749 55.300 0.253 0.000 1.164 14 M CB 1.256 33.944 32.600 0.148 0.000 1.459 14 M HN 0.367 nan 8.290 nan 0.000 0.461 15 T N 1.588 116.357 114.554 0.359 0.000 2.901 15 T HA 0.050 4.398 4.350 -0.004 0.000 0.301 15 T C 0.858 175.603 174.700 0.075 0.000 1.012 15 T CA -0.191 61.965 62.100 0.093 0.000 1.135 15 T CB 0.606 69.417 68.868 -0.094 0.000 0.936 15 T HN 0.605 nan 8.240 nan 0.000 0.539 16 Q N 2.291 122.111 119.800 0.033 0.000 2.402 16 Q HA 0.161 4.499 4.340 -0.004 0.000 0.206 16 Q C -0.002 175.995 176.000 -0.004 0.000 0.919 16 Q CA 0.733 56.548 55.803 0.020 0.000 0.923 16 Q CB 0.463 29.209 28.738 0.013 0.000 1.048 16 Q HN 0.465 nan 8.270 nan 0.000 0.515 17 K N 1.449 121.831 120.400 -0.030 0.000 2.592 17 K HA 0.382 4.700 4.320 -0.004 0.000 0.212 17 K C -2.641 173.882 176.600 -0.128 0.000 1.013 17 K CA -1.621 54.618 56.287 -0.081 0.000 1.034 17 K CB 1.751 34.187 32.500 -0.107 0.000 1.292 17 K HN -0.045 nan 8.250 nan 0.000 0.521 18 P HA 0.195 nan 4.420 nan 0.000 0.281 18 P C -0.343 176.952 177.300 -0.010 0.000 1.252 18 P CA -0.176 62.936 63.100 0.019 0.000 0.778 18 P CB 0.592 32.340 31.700 0.079 0.000 0.895 19 H N 1.762 120.944 119.070 0.186 0.000 2.615 19 H HA 0.109 4.663 4.556 -0.004 0.000 0.363 19 H C 0.665 176.079 175.328 0.144 0.000 1.148 19 H CA -0.164 55.998 56.048 0.189 0.000 1.401 19 H CB 0.951 30.869 29.762 0.259 0.000 1.461 19 H HN 0.440 nan 8.280 nan 0.000 0.588 20 K N 2.091 122.601 120.400 0.183 0.000 2.368 20 K HA 0.191 4.509 4.320 -0.004 0.000 0.282 20 K C -0.369 176.192 176.600 -0.065 0.000 1.035 20 K CA -0.378 55.920 56.287 0.018 0.000 0.973 20 K CB 0.872 33.380 32.500 0.013 0.000 0.957 20 K HN 0.348 nan 8.250 nan 0.000 0.474 21 K N 3.606 123.813 120.400 -0.321 0.000 2.270 21 K HA 0.069 4.387 4.320 -0.004 0.000 0.276 21 K C -1.392 175.082 176.600 -0.209 0.000 1.023 21 K CA -1.669 54.303 56.287 -0.525 0.000 0.955 21 K CB 0.567 32.608 32.500 -0.764 0.000 0.975 21 K HN 0.577 nan 8.250 nan 0.000 0.471 22 P HA -0.208 nan 4.420 nan 0.000 0.215 22 P C 0.793 178.055 177.300 -0.063 0.000 1.157 22 P CA 1.425 64.496 63.100 -0.049 0.000 0.868 22 P CB 0.024 31.719 31.700 -0.008 0.000 0.788 23 G N 0.568 109.320 108.800 -0.080 0.000 2.569 23 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.259 23 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.259 23 G C -2.383 172.495 174.900 -0.037 0.000 1.263 23 G CA -0.132 44.928 45.100 -0.068 0.000 0.928 23 G HN 0.292 nan 8.290 nan 0.000 0.572 24 P HA 0.422 nan 4.420 nan 0.000 0.266 24 P C 0.707 177.997 177.300 -0.016 0.000 1.215 24 P CA 1.698 64.786 63.100 -0.020 0.000 0.763 24 P CB 0.448 32.135 31.700 -0.020 0.000 0.806 25 G N 2.092 110.886 108.800 -0.011 0.000 2.305 25 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.287 25 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.287 25 G C -0.095 174.798 174.900 -0.010 0.000 1.036 25 G CA -0.220 44.875 45.100 -0.009 0.000 0.887 25 G HN 0.583 nan 8.290 nan 0.000 0.505 26 E N 0.663 120.856 120.200 -0.012 0.000 2.166 26 E HA 0.327 4.675 4.350 -0.004 0.000 0.275 26 E C -2.047 174.545 176.600 -0.013 0.000 0.941 26 E CA -1.795 54.597 56.400 -0.013 0.000 0.784 26 E CB 1.731 31.421 29.700 -0.016 0.000 1.115 26 E HN 0.215 nan 8.360 nan 0.000 0.399 27 P HA 0.084 nan 4.420 nan 0.000 0.264 27 P C -0.713 176.572 177.300 -0.024 0.000 1.229 27 P CA 0.202 63.291 63.100 -0.018 0.000 0.780 27 P CB 0.361 32.050 31.700 -0.019 0.000 0.808 28 L N 4.231 125.440 121.223 -0.023 0.000 2.257 28 L HA 0.284 4.622 4.340 -0.004 0.000 0.290 28 L C 0.268 177.116 176.870 -0.036 0.000 1.044 28 L CA -0.957 53.862 54.840 -0.035 0.000 0.810 28 L CB 1.547 43.593 42.059 -0.022 0.000 1.193 28 L HN 0.142 nan 8.230 nan 0.000 0.425 29 V N 3.604 123.485 119.914 -0.056 0.000 2.509 29 V HA 0.174 4.292 4.120 -0.004 0.000 0.284 29 V C 0.078 176.141 176.094 -0.051 0.000 1.047 29 V CA -0.633 61.645 62.300 -0.037 0.000 0.952 29 V CB 1.395 33.193 31.823 -0.043 0.000 0.988 29 V HN 0.420 nan 8.190 nan 0.000 0.469 30 F N 4.221 124.087 119.950 -0.141 0.000 2.590 30 F HA 0.431 4.955 4.527 -0.004 0.000 0.389 30 F C 1.337 177.020 175.800 -0.195 0.000 1.049 30 F CA 1.138 59.034 58.000 -0.174 0.000 1.199 30 F CB 0.157 39.058 39.000 -0.165 0.000 1.058 30 F HN 0.873 nan 8.300 nan 0.000 0.556 31 G N 4.864 113.128 108.800 -0.894 0.000 2.225 31 G HA2 -0.359 3.599 3.960 -0.004 0.000 0.267 31 G HA3 -0.359 3.599 3.960 -0.004 0.000 0.267 31 G C 0.843 175.443 174.900 -0.500 0.000 1.024 31 G CA 0.623 45.287 45.100 -0.727 0.000 0.784 31 G HN 0.736 nan 8.290 nan 0.000 0.507 32 K N -1.035 119.043 120.400 -0.538 0.000 2.412 32 K HA 0.131 4.449 4.320 -0.004 0.000 0.202 32 K C 0.346 176.564 176.600 -0.638 0.000 1.102 32 K CA 0.493 56.539 56.287 -0.402 0.000 1.027 32 K CB 0.818 33.218 32.500 -0.167 0.000 0.931 32 K HN 0.301 nan 8.250 nan 0.000 0.557 33 T N 1.286 115.325 114.554 -0.859 0.000 2.792 33 T HA 0.472 4.820 4.350 -0.004 0.000 0.280 33 T C -0.772 173.267 174.700 -1.102 0.000 0.990 33 T CA -0.429 61.252 62.100 -0.699 0.000 0.960 33 T CB 0.606 69.286 68.868 -0.314 0.000 0.939 33 T HN -0.140 nan 8.240 nan 0.000 0.439 34 F N 1.404 121.037 119.950 -0.528 0.000 2.538 34 F HA 0.563 5.089 4.527 -0.003 0.000 0.325 34 F C 1.367 176.494 175.800 -1.121 0.000 1.066 34 F CA -1.108 56.408 58.000 -0.806 0.000 0.946 34 F CB 1.305 39.566 39.000 -1.233 0.000 1.199 34 F HN 0.529 nan 8.300 nan 0.000 0.473 35 T N -2.863 111.097 114.554 -0.989 0.000 2.732 35 T HA 0.124 4.472 4.350 -0.004 0.000 0.287 35 T C 0.652 174.795 174.700 -0.928 0.000 0.993 35 T CA -0.560 60.588 62.100 -1.587 0.000 0.966 35 T CB 0.659 68.828 68.868 -1.166 0.000 1.047 35 T HN 0.516 nan 8.240 nan 0.000 0.527 36 D N 0.025 120.023 120.400 -0.670 0.000 2.224 36 D HA 0.043 4.680 4.640 -0.004 0.000 0.205 36 D C 0.402 176.494 176.300 -0.346 0.000 0.965 36 D CA 1.339 55.211 54.000 -0.215 0.000 0.852 36 D CB -0.066 40.742 40.800 0.013 0.000 0.947 36 D HN 0.660 nan 8.370 nan 0.000 0.494 37 H N -1.519 117.581 119.070 0.051 0.000 2.855 37 H HA 0.571 5.125 4.556 -0.004 0.000 0.363 37 H C 0.061 175.459 175.328 0.117 0.000 1.185 37 H CA -0.912 55.195 56.048 0.098 0.000 1.174 37 H CB 1.776 31.573 29.762 0.060 0.000 1.857 37 H HN -0.191 nan 8.280 nan 0.000 0.565 38 M N 0.582 120.297 119.600 0.191 0.000 2.569 38 M HA 0.498 4.976 4.480 -0.004 0.000 0.279 38 M C -1.895 174.434 176.300 0.049 0.000 1.253 38 M CA -1.228 54.130 55.300 0.097 0.000 0.867 38 M CB 2.489 35.070 32.600 -0.032 0.000 1.727 38 M HN 0.407 nan 8.290 nan 0.000 0.467 39 L N 2.497 123.739 121.223 0.032 0.000 2.325 39 L HA 0.748 5.086 4.340 -0.004 0.000 0.279 39 L C -1.329 175.535 176.870 -0.011 0.000 1.054 39 L CA -0.024 54.807 54.840 -0.015 0.000 0.804 39 L CB 1.543 43.570 42.059 -0.053 0.000 1.200 39 L HN 0.800 nan 8.230 nan 0.000 0.436 40 M N 5.692 125.260 119.600 -0.054 0.000 2.271 40 M HA 0.464 4.942 4.480 -0.004 0.000 0.285 40 M C -1.628 174.616 176.300 -0.092 0.000 1.059 40 M CA -0.462 54.815 55.300 -0.037 0.000 0.940 40 M CB 1.964 34.537 32.600 -0.046 0.000 1.636 40 M HN 0.310 nan 8.290 nan 0.000 0.460 41 V N 2.049 121.913 119.914 -0.082 0.000 2.623 41 V HA 0.482 4.600 4.120 -0.004 0.000 0.304 41 V C -0.381 175.828 176.094 0.192 0.000 1.054 41 V CA -0.841 61.405 62.300 -0.090 0.000 0.882 41 V CB 2.294 33.777 31.823 -0.566 0.000 1.002 41 V HN 0.777 nan 8.190 nan 0.000 0.424 42 E N 2.423 122.758 120.200 0.225 0.000 2.214 42 E HA 0.513 4.860 4.350 -0.004 0.000 0.274 42 E C -1.553 175.223 176.600 0.292 0.000 0.977 42 E CA -0.564 55.970 56.400 0.223 0.000 0.827 42 E CB 2.539 32.301 29.700 0.102 0.000 1.130 42 E HN 0.675 nan 8.360 nan 0.000 0.394 43 W N 3.320 124.541 121.300 -0.133 0.000 2.915 43 W HA 0.292 4.948 4.660 -0.006 0.000 0.337 43 W C -0.959 175.411 176.519 -0.247 0.000 1.102 43 W CA -0.241 56.865 57.345 -0.398 0.000 1.224 43 W CB 1.011 29.852 29.460 -1.031 0.000 1.416 43 W HN 0.683 nan 8.180 nan 0.000 0.503 44 N N 1.301 119.431 118.700 -0.950 0.000 3.621 44 N HA 0.287 5.025 4.740 -0.004 0.000 0.345 44 N C 0.184 174.956 175.510 -1.231 0.000 1.646 44 N CA -0.301 52.219 53.050 -0.883 0.000 0.731 44 N CB 0.322 38.566 38.487 -0.406 0.000 2.435 44 N HN 0.329 nan 8.380 nan 0.000 0.613 45 D N -0.143 119.850 120.400 -0.678 0.000 2.144 45 D HA -0.066 4.572 4.640 -0.004 0.000 0.200 45 D C 0.362 176.428 176.300 -0.389 0.000 0.978 45 D CA 1.116 54.816 54.000 -0.500 0.000 0.833 45 D CB 0.132 40.763 40.800 -0.281 0.000 0.961 45 D HN 0.427 nan 8.370 nan 0.000 0.470 46 K N 0.660 120.863 120.400 -0.328 0.000 2.551 46 K HA 0.250 4.567 4.320 -0.004 0.000 0.204 46 K C 0.829 177.329 176.600 -0.166 0.000 1.033 46 K CA -0.027 56.146 56.287 -0.191 0.000 1.187 46 K CB 0.680 33.108 32.500 -0.120 0.000 0.900 46 K HN 0.134 nan 8.250 nan 0.000 0.499 47 G N 0.959 109.559 108.800 -0.334 0.000 2.568 47 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.222 47 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.222 47 G C -1.155 173.682 174.900 -0.106 0.000 1.321 47 G CA -0.742 44.267 45.100 -0.150 0.000 0.893 47 G HN 0.281 nan 8.290 nan 0.000 0.569 48 W N 0.925 122.402 121.300 0.294 0.000 2.251 48 W HA 0.544 5.204 4.660 0.001 0.000 0.329 48 W C 1.093 177.720 176.519 0.179 0.000 1.234 48 W CA 0.550 58.104 57.345 0.349 0.000 1.228 48 W CB 1.048 30.810 29.460 0.503 0.000 1.135 48 W HN 0.898 nan 8.180 nan 0.000 0.576 49 G N 0.784 109.840 108.800 0.427 0.000 2.543 49 G HA2 0.311 4.269 3.960 -0.004 0.000 0.290 49 G HA3 0.311 4.269 3.960 -0.004 0.000 0.290 49 G C -0.844 174.186 174.900 0.217 0.000 1.310 49 G CA -0.832 44.406 45.100 0.230 0.000 1.025 49 G HN 0.474 nan 8.290 nan 0.000 0.502 50 Q N 0.361 120.235 119.800 0.124 0.000 2.314 50 Q HA 0.197 4.535 4.340 -0.004 0.000 0.258 50 Q C -2.171 173.839 176.000 0.016 0.000 0.954 50 Q CA -1.203 54.652 55.803 0.087 0.000 0.890 50 Q CB 1.019 29.794 28.738 0.062 0.000 1.210 50 Q HN 0.229 nan 8.270 nan 0.000 0.410 51 P HA 0.067 nan 4.420 nan 0.000 0.275 51 P C -1.159 176.099 177.300 -0.069 0.000 1.228 51 P CA -0.116 62.897 63.100 -0.146 0.000 0.786 51 P CB 0.568 32.170 31.700 -0.164 0.000 0.927 52 R N 1.667 122.120 120.500 -0.079 0.000 2.604 52 R HA 0.660 4.998 4.340 -0.004 0.000 0.281 52 R C -1.329 174.951 176.300 -0.033 0.000 1.020 52 R CA -0.835 55.242 56.100 -0.039 0.000 0.899 52 R CB 1.084 31.370 30.300 -0.023 0.000 1.205 52 R HN 0.255 nan 8.270 nan 0.000 0.450 53 I N 3.929 124.491 120.570 -0.013 0.000 2.307 53 I HA 0.175 4.343 4.170 -0.004 0.000 0.289 53 I C -0.028 176.118 176.117 0.048 0.000 1.021 53 I CA -0.439 60.866 61.300 0.008 0.000 1.224 53 I CB 1.537 39.525 38.000 -0.020 0.000 1.376 53 I HN 0.684 nan 8.210 nan 0.000 0.470 54 Q N 6.906 126.750 119.800 0.073 0.000 2.445 54 Q HA 0.685 5.023 4.340 -0.004 0.000 0.281 54 Q C -2.865 173.222 176.000 0.144 0.000 1.101 54 Q CA -2.390 53.466 55.803 0.087 0.000 0.833 54 Q CB 1.679 30.421 28.738 0.006 0.000 1.416 54 Q HN 0.179 nan 8.270 nan 0.000 0.451 55 P HA 0.002 nan 4.420 nan 0.000 0.270 55 P C -1.117 176.174 177.300 -0.015 0.000 1.223 55 P CA -0.169 62.929 63.100 -0.004 0.000 0.785 55 P CB 0.244 31.938 31.700 -0.009 0.000 0.923 56 F N 3.151 123.022 119.950 -0.131 0.000 2.571 56 F HA 0.081 4.606 4.527 -0.003 0.000 0.384 56 F C 0.824 176.569 175.800 -0.092 0.000 1.058 56 F CA 1.068 59.000 58.000 -0.114 0.000 1.200 56 F CB -0.016 38.908 39.000 -0.127 0.000 1.077 56 F HN 0.258 nan 8.300 nan 0.000 0.558 57 Q N 3.929 123.428 119.800 -0.501 0.000 2.590 57 Q HA 0.423 4.761 4.340 -0.004 0.000 0.295 57 Q C -1.451 174.272 176.000 -0.461 0.000 0.973 57 Q CA -1.385 54.230 55.803 -0.314 0.000 0.768 57 Q CB 1.080 29.706 28.738 -0.186 0.000 1.479 57 Q HN 0.423 nan 8.270 nan 0.000 0.419 58 N N 0.476 119.004 118.700 -0.288 0.000 2.444 58 N HA 0.335 5.073 4.740 -0.004 0.000 0.255 58 N C -0.518 174.812 175.510 -0.300 0.000 1.255 58 N CA -0.034 52.843 53.050 -0.289 0.000 0.933 58 N CB 0.519 38.900 38.487 -0.175 0.000 1.143 58 N HN 0.440 nan 8.380 nan 0.000 0.453 59 L N 0.761 121.791 121.223 -0.321 0.000 2.334 59 L HA 0.308 4.646 4.340 -0.004 0.000 0.277 59 L C 0.418 177.177 176.870 -0.185 0.000 1.075 59 L CA -0.341 54.320 54.840 -0.298 0.000 0.804 59 L CB 0.945 42.776 42.059 -0.381 0.000 1.174 59 L HN 0.317 nan 8.230 nan 0.000 0.438 60 T N 4.604 119.073 114.554 -0.141 0.000 2.801 60 T HA 0.568 4.916 4.350 -0.004 0.000 0.306 60 T C -0.196 174.469 174.700 -0.058 0.000 1.020 60 T CA -0.341 61.706 62.100 -0.089 0.000 0.948 60 T CB 0.311 69.136 68.868 -0.072 0.000 0.962 60 T HN 0.265 nan 8.240 nan 0.000 0.465 61 L N 2.694 123.892 121.223 -0.041 0.000 2.362 61 L HA 0.470 4.808 4.340 -0.004 0.000 0.271 61 L C 0.485 177.378 176.870 0.039 0.000 1.002 61 L CA -1.281 53.563 54.840 0.008 0.000 0.818 61 L CB 1.565 43.627 42.059 0.004 0.000 1.298 61 L HN 0.578 nan 8.230 nan 0.000 0.420 62 H N 3.785 122.847 119.070 -0.013 0.000 2.848 62 H HA 0.072 4.625 4.556 -0.004 0.000 0.341 62 H C -1.907 173.429 175.328 0.012 0.000 1.060 62 H CA -1.014 55.030 56.048 -0.007 0.000 1.444 62 H CB 1.820 31.576 29.762 -0.012 0.000 1.446 62 H HN 0.350 nan 8.280 nan 0.000 0.583 63 P HA -0.099 nan 4.420 nan 0.000 0.220 63 P C 0.494 177.927 177.300 0.221 0.000 1.144 63 P CA 1.651 64.751 63.100 0.000 0.000 0.800 63 P CB 0.204 31.840 31.700 -0.107 0.000 0.772 64 A N -1.305 121.695 122.820 0.299 0.000 2.345 64 A HA 0.138 4.455 4.320 -0.004 0.000 0.225 64 A C 1.035 178.599 177.584 -0.032 0.000 1.243 64 A CA -0.038 52.021 52.037 0.038 0.000 0.875 64 A CB -0.792 18.248 19.000 0.067 0.000 0.929 64 A HN 0.120 nan 8.150 nan 0.000 0.502 65 S N 1.185 116.974 115.700 0.148 0.000 2.629 65 S HA 0.056 4.524 4.470 -0.004 0.000 0.302 65 S C 1.614 176.278 174.600 0.107 0.000 1.244 65 S CA 0.418 58.682 58.200 0.106 0.000 1.098 65 S CB 0.115 63.387 63.200 0.119 0.000 0.858 65 S HN 0.836 nan 8.310 nan 0.000 0.502 66 S N 3.729 119.467 115.700 0.063 0.000 2.493 66 S HA -0.144 4.324 4.470 -0.004 0.000 0.243 66 S C 1.902 176.568 174.600 0.109 0.000 0.991 66 S CA 1.109 59.363 58.200 0.090 0.000 0.957 66 S CB -0.713 62.586 63.200 0.165 0.000 0.756 66 S HN 0.954 nan 8.310 nan 0.000 0.521 67 S N 1.854 117.617 115.700 0.106 0.000 2.428 67 S HA 0.132 4.600 4.470 -0.004 0.000 0.230 67 S C 1.650 176.293 174.600 0.072 0.000 1.014 67 S CA 0.713 58.974 58.200 0.101 0.000 0.957 67 S CB -0.637 62.627 63.200 0.108 0.000 0.784 67 S HN 0.574 nan 8.310 nan 0.000 0.499 68 L N -0.292 120.970 121.223 0.064 0.000 2.513 68 L HA 0.276 4.614 4.340 -0.004 0.000 0.222 68 L C 2.493 179.256 176.870 -0.179 0.000 1.096 68 L CA 0.447 55.270 54.840 -0.029 0.000 0.857 68 L CB -0.273 41.763 42.059 -0.039 0.000 1.026 68 L HN 0.391 nan 8.230 nan 0.000 0.469 69 H N -1.587 117.326 119.070 -0.260 0.000 2.460 69 H HA 0.105 4.662 4.556 0.002 0.000 0.297 69 H C 0.669 175.661 175.328 -0.559 0.000 1.023 69 H CA 0.869 56.600 56.048 -0.528 0.000 1.321 69 H CB 0.720 29.916 29.762 -0.942 0.000 1.455 69 H HN 0.202 nan 8.280 nan 0.000 0.539 70 Y N 0.388 120.787 120.300 0.163 0.000 2.696 70 Y HA 0.243 4.788 4.550 -0.008 0.000 0.260 70 Y C 0.964 176.907 175.900 0.071 0.000 1.165 70 Y CA -0.644 57.512 58.100 0.094 0.000 1.189 70 Y CB 0.542 39.047 38.460 0.074 0.000 1.180 70 Y HN -0.038 nan 8.280 nan 0.000 0.538 71 S N 0.818 116.602 115.700 0.140 0.000 3.549 71 S HA -0.214 4.253 4.470 -0.004 0.000 0.366 71 S C -0.041 174.634 174.600 0.125 0.000 1.012 71 S CA 0.082 58.354 58.200 0.120 0.000 1.141 71 S CB -1.444 61.824 63.200 0.114 0.000 0.910 71 S HN 0.485 nan 8.310 nan 0.000 0.471 72 L N 2.401 123.702 121.223 0.130 0.000 2.384 72 L HA 0.308 4.646 4.340 -0.004 0.000 0.258 72 L C 0.583 177.513 176.870 0.101 0.000 1.266 72 L CA 0.162 55.066 54.840 0.107 0.000 1.162 72 L CB -0.247 41.880 42.059 0.113 0.000 1.375 72 L HN 0.551 nan 8.230 nan 0.000 0.420 73 Q N 3.113 122.976 119.800 0.106 0.000 2.391 73 Q HA 0.767 5.105 4.340 -0.004 0.000 0.279 73 Q C -1.400 174.687 176.000 0.144 0.000 1.028 73 Q CA -1.139 54.736 55.803 0.120 0.000 0.836 73 Q CB 2.541 31.359 28.738 0.134 0.000 1.414 73 Q HN 0.273 nan 8.270 nan 0.000 0.397 74 L N -1.167 120.142 121.223 0.143 0.000 2.479 74 L HA 0.934 5.272 4.340 -0.004 0.000 0.255 74 L C -1.253 175.735 176.870 0.195 0.000 1.026 74 L CA -0.922 54.010 54.840 0.152 0.000 0.842 74 L CB 1.800 43.895 42.059 0.059 0.000 1.444 74 L HN 0.782 nan 8.230 nan 0.000 0.409 75 F N -2.097 117.838 119.950 -0.026 0.000 2.685 75 F HA 0.953 5.477 4.527 -0.005 0.000 0.315 75 F C -0.881 174.887 175.800 -0.054 0.000 1.126 75 F CA -0.571 57.382 58.000 -0.079 0.000 0.950 75 F CB 1.483 40.426 39.000 -0.094 0.000 1.360 75 F HN 0.586 nan 8.300 nan 0.000 0.469 76 E N -0.157 120.065 120.200 0.038 0.000 2.410 76 E HA 0.722 5.070 4.350 -0.004 0.000 0.269 76 E C -1.284 175.344 176.600 0.047 0.000 0.937 76 E CA -0.998 55.363 56.400 -0.065 0.000 0.793 76 E CB 2.135 31.785 29.700 -0.085 0.000 1.314 76 E HN 1.081 nan 8.360 nan 0.000 0.447 77 G N 1.175 109.961 108.800 -0.023 0.000 2.711 77 G HA2 0.587 4.545 3.960 -0.004 0.000 0.288 77 G HA3 0.587 4.545 3.960 -0.004 0.000 0.288 77 G C -0.605 174.223 174.900 -0.121 0.000 1.451 77 G CA -0.509 44.528 45.100 -0.106 0.000 1.186 77 G HN 0.316 nan 8.290 nan 0.000 0.560 78 M N 0.507 119.920 119.600 -0.312 0.000 2.683 78 M HA 0.747 5.225 4.480 -0.004 0.000 0.274 78 M C -1.945 174.243 176.300 -0.186 0.000 1.272 78 M CA -1.064 54.160 55.300 -0.126 0.000 0.833 78 M CB 2.402 34.947 32.600 -0.093 0.000 1.708 78 M HN 0.239 nan 8.290 nan 0.000 0.463 79 K N 0.820 121.174 120.400 -0.076 0.000 2.318 79 K HA 0.854 5.171 4.320 -0.004 0.000 0.249 79 K C -1.272 175.117 176.600 -0.351 0.000 0.942 79 K CA -0.724 55.395 56.287 -0.281 0.000 0.808 79 K CB 2.584 34.781 32.500 -0.504 0.000 1.189 79 K HN 0.799 nan 8.250 nan 0.000 0.428 80 A N 2.699 125.267 122.820 -0.421 0.000 2.304 80 A HA 0.718 5.036 4.320 -0.004 0.000 0.323 80 A C -1.259 176.059 177.584 -0.444 0.000 1.195 80 A CA -0.523 51.375 52.037 -0.232 0.000 0.826 80 A CB 0.140 19.085 19.000 -0.091 0.000 1.184 80 A HN 0.554 nan 8.150 nan 0.000 0.496 81 F N 1.034 120.960 119.950 -0.040 0.000 2.495 81 F HA 0.532 5.057 4.527 -0.003 0.000 0.327 81 F C 0.428 176.217 175.800 -0.020 0.000 1.103 81 F CA -0.512 57.413 58.000 -0.126 0.000 0.949 81 F CB 2.330 41.050 39.000 -0.467 0.000 1.142 81 F HN 0.528 nan 8.300 nan 0.000 0.457 82 K N 1.849 122.408 120.400 0.265 0.000 2.293 82 K HA 0.611 4.929 4.320 -0.004 0.000 0.267 82 K C 0.140 176.946 176.600 0.345 0.000 1.010 82 K CA -0.440 55.993 56.287 0.242 0.000 0.875 82 K CB 1.113 33.723 32.500 0.184 0.000 1.106 82 K HN 0.869 nan 8.250 nan 0.000 0.450 83 G N 2.159 111.120 108.800 0.269 0.000 2.599 83 G HA2 0.010 3.968 3.960 -0.004 0.000 0.264 83 G HA3 0.010 3.968 3.960 -0.004 0.000 0.264 83 G C 0.502 175.509 174.900 0.177 0.000 1.200 83 G CA -0.420 44.841 45.100 0.268 0.000 0.896 83 G HN 0.750 nan 8.290 nan 0.000 0.536 84 K N -0.276 120.203 120.400 0.132 0.000 2.152 84 K HA -0.141 4.177 4.320 -0.004 0.000 0.206 84 K C 1.547 178.187 176.600 0.068 0.000 1.048 84 K CA 1.734 58.070 56.287 0.080 0.000 0.933 84 K CB -0.006 32.525 32.500 0.052 0.000 0.721 84 K HN 0.662 nan 8.250 nan 0.000 0.447 85 D N -0.062 120.381 120.400 0.072 0.000 2.319 85 D HA -0.074 4.564 4.640 -0.004 0.000 0.230 85 D C -0.027 176.308 176.300 0.058 0.000 1.094 85 D CA 0.182 54.216 54.000 0.056 0.000 0.856 85 D CB 0.234 41.064 40.800 0.051 0.000 0.915 85 D HN 0.036 nan 8.370 nan 0.000 0.517 86 Q N -1.510 118.333 119.800 0.071 0.000 2.374 86 Q HA -0.178 4.160 4.340 -0.004 0.000 0.218 86 Q C -0.370 175.673 176.000 0.073 0.000 0.691 86 Q CA 0.717 56.562 55.803 0.070 0.000 1.340 86 Q CB -2.015 26.753 28.738 0.051 0.000 1.498 86 Q HN 0.493 nan 8.270 nan 0.000 0.739 87 Q N 0.779 120.627 119.800 0.079 0.000 2.288 87 Q HA 0.395 4.732 4.340 -0.004 0.000 0.258 87 Q C -0.150 175.905 176.000 0.091 0.000 0.957 87 Q CA -0.070 55.775 55.803 0.071 0.000 0.919 87 Q CB 1.247 30.023 28.738 0.064 0.000 1.185 87 Q HN 0.077 nan 8.270 nan 0.000 0.408 88 V N 4.980 124.939 119.914 0.074 0.000 2.439 88 V HA 0.494 4.612 4.120 -0.004 0.000 0.282 88 V C 0.128 176.270 176.094 0.080 0.000 1.039 88 V CA -0.474 61.879 62.300 0.087 0.000 0.913 88 V CB 1.441 33.308 31.823 0.072 0.000 0.983 88 V HN 0.638 nan 8.190 nan 0.000 0.460 89 R N 4.005 124.582 120.500 0.128 0.000 2.673 89 R HA 0.678 5.016 4.340 -0.004 0.000 0.281 89 R C -1.508 174.932 176.300 0.233 0.000 0.991 89 R CA -0.813 55.377 56.100 0.150 0.000 0.896 89 R CB 2.283 32.679 30.300 0.161 0.000 1.201 89 R HN 0.535 nan 8.270 nan 0.000 0.457 90 L N 2.222 123.584 121.223 0.232 0.000 2.325 90 L HA 0.454 4.792 4.340 -0.004 0.000 0.279 90 L C -0.637 176.392 176.870 0.265 0.000 1.054 90 L CA -0.707 54.267 54.840 0.222 0.000 0.804 90 L CB 0.947 43.080 42.059 0.124 0.000 1.200 90 L HN 0.480 nan 8.230 nan 0.000 0.436 91 F N 3.634 123.677 119.950 0.155 0.000 2.404 91 F HA 0.335 4.860 4.527 -0.004 0.000 0.358 91 F C 0.733 176.522 175.800 -0.018 0.000 1.120 91 F CA -0.697 57.371 58.000 0.115 0.000 1.144 91 F CB 0.090 39.204 39.000 0.190 0.000 1.133 91 F HN 0.441 nan 8.300 nan 0.000 0.495 92 R N 4.845 125.009 120.500 -0.560 0.000 3.184 92 R HA -0.179 4.159 4.340 -0.004 0.000 0.242 92 R C -1.971 174.122 176.300 -0.345 0.000 0.907 92 R CA 0.566 56.409 56.100 -0.429 0.000 0.618 92 R CB -1.441 28.375 30.300 -0.808 0.000 1.016 92 R HN 0.545 nan 8.270 nan 0.000 0.469 93 P HA -0.199 nan 4.420 nan 0.000 0.222 93 P C 1.113 178.140 177.300 -0.454 0.000 1.147 93 P CA 1.115 63.887 63.100 -0.547 0.000 0.790 93 P CB -0.153 31.107 31.700 -0.733 0.000 0.780 94 W N 0.133 121.302 121.300 -0.218 0.000 2.363 94 W HA -0.049 4.609 4.660 -0.004 0.000 0.296 94 W C 2.248 178.679 176.519 -0.145 0.000 1.212 94 W CA 0.487 57.725 57.345 -0.179 0.000 1.260 94 W CB -1.233 28.134 29.460 -0.155 0.000 1.131 94 W HN -0.022 nan 8.180 nan 0.000 0.530 95 L N 0.324 121.593 121.223 0.076 0.000 2.156 95 L HA -0.172 4.165 4.340 -0.004 0.000 0.208 95 L C 2.177 179.021 176.870 -0.044 0.000 1.095 95 L CA 1.024 55.857 54.840 -0.011 0.000 0.770 95 L CB -0.840 41.176 42.059 -0.072 0.000 0.914 95 L HN 0.008 nan 8.230 nan 0.000 0.439 96 N N -0.244 118.413 118.700 -0.073 0.000 2.270 96 N HA -0.105 4.633 4.740 -0.004 0.000 0.181 96 N C 1.853 177.339 175.510 -0.040 0.000 1.016 96 N CA 1.112 54.119 53.050 -0.072 0.000 0.870 96 N CB 0.033 38.460 38.487 -0.100 0.000 0.979 96 N HN 0.290 nan 8.380 nan 0.000 0.431 97 M N 1.044 120.623 119.600 -0.034 0.000 2.200 97 M HA -0.069 4.409 4.480 -0.004 0.000 0.265 97 M C 1.181 177.495 176.300 0.022 0.000 1.066 97 M CA 1.154 56.474 55.300 0.034 0.000 1.127 97 M CB -0.909 31.702 32.600 0.018 0.000 1.379 97 M HN -0.014 nan 8.290 nan 0.000 0.420 98 D N -0.085 120.311 120.400 -0.007 0.000 2.117 98 D HA -0.144 4.494 4.640 -0.004 0.000 0.197 98 D C 2.124 178.404 176.300 -0.034 0.000 0.987 98 D CA 1.107 55.088 54.000 -0.032 0.000 0.829 98 D CB -0.288 40.496 40.800 -0.025 0.000 0.961 98 D HN 0.318 nan 8.370 nan 0.000 0.460 99 R N -0.038 120.447 120.500 -0.026 0.000 2.092 99 R HA -0.003 4.335 4.340 -0.004 0.000 0.231 99 R C 2.311 178.617 176.300 0.009 0.000 1.119 99 R CA 0.731 56.818 56.100 -0.022 0.000 0.970 99 R CB -0.170 30.101 30.300 -0.048 0.000 0.864 99 R HN 0.121 nan 8.270 nan 0.000 0.440 100 M N 0.151 119.768 119.600 0.029 0.000 2.159 100 M HA -0.163 4.315 4.480 -0.004 0.000 0.263 100 M C 1.881 178.240 176.300 0.098 0.000 1.063 100 M CA 1.331 56.691 55.300 0.099 0.000 1.110 100 M CB 0.022 32.748 32.600 0.211 0.000 1.374 100 M HN 0.262 nan 8.290 nan 0.000 0.411 101 L N 0.321 121.523 121.223 -0.035 0.000 2.093 101 L HA -0.138 4.199 4.340 -0.004 0.000 0.208 101 L C 2.319 179.127 176.870 -0.103 0.000 1.085 101 L CA 1.756 56.457 54.840 -0.232 0.000 0.755 101 L CB -0.482 41.354 42.059 -0.372 0.000 0.904 101 L HN 0.208 nan 8.230 nan 0.000 0.435 102 R N -1.363 119.126 120.500 -0.017 0.000 2.092 102 R HA -0.077 4.261 4.340 -0.004 0.000 0.231 102 R C 2.266 178.631 176.300 0.109 0.000 1.119 102 R CA 1.378 57.525 56.100 0.078 0.000 0.970 102 R CB -0.458 29.928 30.300 0.143 0.000 0.864 102 R HN 0.347 nan 8.270 nan 0.000 0.440 103 S N 0.829 116.595 115.700 0.110 0.000 2.383 103 S HA -0.104 4.364 4.470 -0.004 0.000 0.227 103 S C 2.064 176.631 174.600 -0.056 0.000 1.026 103 S CA 1.170 59.396 58.200 0.043 0.000 0.981 103 S CB -0.082 63.156 63.200 0.062 0.000 0.818 103 S HN 0.462 nan 8.310 nan 0.000 0.472 104 A N 1.731 124.543 122.820 -0.012 0.000 1.902 104 A HA -0.057 4.261 4.320 -0.004 0.000 0.217 104 A C 2.099 179.632 177.584 -0.084 0.000 1.181 104 A CA 1.312 53.339 52.037 -0.016 0.000 0.623 104 A CB -0.480 18.547 19.000 0.045 0.000 0.818 104 A HN 0.373 nan 8.150 nan 0.000 0.443 105 M N -1.239 118.299 119.600 -0.104 0.000 2.229 105 M HA -0.048 4.429 4.480 -0.004 0.000 0.264 105 M C 2.131 178.338 176.300 -0.154 0.000 1.063 105 M CA 1.430 56.662 55.300 -0.114 0.000 1.114 105 M CB -0.999 31.548 32.600 -0.089 0.000 1.387 105 M HN 0.424 nan 8.290 nan 0.000 0.420 106 R N 0.902 121.250 120.500 -0.255 0.000 2.115 106 R HA 0.039 4.377 4.340 -0.004 0.000 0.226 106 R C 1.538 177.690 176.300 -0.248 0.000 1.100 106 R CA 1.110 56.980 56.100 -0.384 0.000 0.980 106 R CB -0.394 29.348 30.300 -0.930 0.000 0.875 106 R HN 0.372 nan 8.270 nan 0.000 0.445 107 L N -0.708 120.409 121.223 -0.177 0.000 2.700 107 L HA 0.136 4.473 4.340 -0.004 0.000 0.234 107 L C 0.002 176.828 176.870 -0.074 0.000 1.156 107 L CA -0.267 54.512 54.840 -0.101 0.000 0.946 107 L CB 0.123 42.147 42.059 -0.059 0.000 1.216 107 L HN 0.228 nan 8.230 nan 0.000 0.493 108 C N 0.636 119.882 119.300 -0.091 0.000 4.365 108 C HA -0.187 4.271 4.460 -0.004 0.000 0.299 108 C C 0.874 175.798 174.990 -0.110 0.000 1.409 108 C CA -0.020 58.948 59.018 -0.084 0.000 2.007 108 C CB -3.204 24.503 27.740 -0.055 0.000 1.264 108 C HN 0.359 nan 8.230 nan 0.000 0.777 109 L N 1.958 123.106 121.223 -0.125 0.000 2.360 109 L HA 0.502 4.839 4.340 -0.004 0.000 0.271 109 L C -1.348 175.356 176.870 -0.278 0.000 1.057 109 L CA -1.669 53.062 54.840 -0.181 0.000 0.803 109 L CB 0.786 42.802 42.059 -0.072 0.000 1.207 109 L HN 0.008 nan 8.230 nan 0.000 0.445 110 P HA 0.012 nan 4.420 nan 0.000 0.266 110 P C -0.671 176.616 177.300 -0.022 0.000 1.195 110 P CA -0.245 62.481 63.100 -0.622 0.000 0.768 110 P CB 0.764 31.436 31.700 -1.713 0.000 0.838 111 S N 2.835 118.534 115.700 -0.002 0.000 2.603 111 S HA 0.686 5.154 4.470 -0.004 0.000 0.268 111 S C -0.079 174.675 174.600 0.255 0.000 1.317 111 S CA -0.397 57.794 58.200 -0.016 0.000 1.012 111 S CB 0.051 63.189 63.200 -0.103 0.000 0.926 111 S HN 0.489 nan 8.310 nan 0.000 0.539 112 F N -1.726 118.239 119.950 0.024 0.000 2.685 112 F HA 0.595 5.119 4.527 -0.005 0.000 0.315 112 F C -0.837 174.792 175.800 -0.285 0.000 1.126 112 F CA -1.395 56.455 58.000 -0.249 0.000 0.950 112 F CB 0.755 39.457 39.000 -0.496 0.000 1.360 112 F HN 0.506 nan 8.300 nan 0.000 0.469 113 D N 1.457 121.718 120.400 -0.231 0.000 2.312 113 D HA 0.177 4.815 4.640 -0.004 0.000 0.252 113 D C 0.474 176.738 176.300 -0.060 0.000 1.150 113 D CA -0.032 53.856 54.000 -0.185 0.000 0.870 113 D CB 1.619 42.303 40.800 -0.193 0.000 1.153 113 D HN 0.697 nan 8.370 nan 0.000 0.457 114 K N 2.807 123.174 120.400 -0.055 0.000 2.044 114 K HA -0.149 4.169 4.320 -0.004 0.000 0.210 114 K C 1.942 178.553 176.600 0.017 0.000 1.049 114 K CA 1.225 57.532 56.287 0.033 0.000 0.927 114 K CB 0.073 32.569 32.500 -0.007 0.000 0.713 114 K HN 0.484 nan 8.250 nan 0.000 0.443 115 L N 0.876 122.095 121.223 -0.008 0.000 2.217 115 L HA -0.106 4.232 4.340 -0.004 0.000 0.211 115 L C 2.252 179.106 176.870 -0.027 0.000 1.107 115 L CA 0.732 55.570 54.840 -0.003 0.000 0.783 115 L CB -0.302 41.779 42.059 0.036 0.000 0.919 115 L HN 0.190 nan 8.230 nan 0.000 0.442 116 E N 0.152 120.305 120.200 -0.080 0.000 2.107 116 E HA -0.167 4.181 4.350 -0.004 0.000 0.191 116 E C 2.122 178.701 176.600 -0.035 0.000 0.982 116 E CA 0.871 57.208 56.400 -0.104 0.000 0.809 116 E CB -0.123 29.411 29.700 -0.277 0.000 0.756 116 E HN 0.276 nan 8.360 nan 0.000 0.459 117 L N 0.991 122.179 121.223 -0.058 0.000 2.109 117 L HA -0.086 4.252 4.340 -0.004 0.000 0.207 117 L C 2.229 179.085 176.870 -0.024 0.000 1.086 117 L CA 1.045 55.908 54.840 0.038 0.000 0.760 117 L CB -0.584 41.433 42.059 -0.070 0.000 0.910 117 L HN 0.078 nan 8.230 nan 0.000 0.437 118 L N -0.168 121.009 121.223 -0.077 0.000 2.046 118 L HA -0.190 4.147 4.340 -0.004 0.000 0.208 118 L C 2.445 179.274 176.870 -0.068 0.000 1.077 118 L CA 2.095 56.828 54.840 -0.178 0.000 0.747 118 L CB -0.848 40.995 42.059 -0.359 0.000 0.896 118 L HN 0.456 nan 8.230 nan 0.000 0.432 119 E N -1.156 119.053 120.200 0.015 0.000 2.150 119 E HA -0.165 4.183 4.350 -0.004 0.000 0.193 119 E C 2.182 178.825 176.600 0.072 0.000 0.985 119 E CA 1.559 58.017 56.400 0.097 0.000 0.814 119 E CB -0.574 29.186 29.700 0.100 0.000 0.752 119 E HN 0.598 nan 8.360 nan 0.000 0.466 120 C N -0.131 119.201 119.300 0.053 0.000 2.440 120 C HA 0.064 4.522 4.460 -0.004 0.000 0.278 120 C C 2.558 177.552 174.990 0.007 0.000 1.295 120 C CA 0.383 59.422 59.018 0.035 0.000 1.738 120 C CB -0.867 26.900 27.740 0.045 0.000 1.987 120 C HN 0.467 nan 8.230 nan 0.000 0.492 121 I N 0.284 120.849 120.570 -0.008 0.000 2.353 121 I HA -0.154 4.014 4.170 -0.004 0.000 0.248 121 I C 2.873 179.003 176.117 0.021 0.000 1.119 121 I CA 1.153 62.440 61.300 -0.023 0.000 1.417 121 I CB -0.554 37.404 38.000 -0.070 0.000 1.078 121 I HN 0.311 nan 8.210 nan 0.000 0.421 122 R N 0.946 121.491 120.500 0.075 0.000 2.081 122 R HA -0.139 4.199 4.340 -0.004 0.000 0.235 122 R C 2.423 178.764 176.300 0.068 0.000 1.131 122 R CA 1.236 57.415 56.100 0.132 0.000 0.960 122 R CB -0.038 30.417 30.300 0.258 0.000 0.856 122 R HN 0.212 nan 8.270 nan 0.000 0.436 123 R N 0.544 121.075 120.500 0.051 0.000 2.115 123 R HA -0.119 4.219 4.340 -0.004 0.000 0.230 123 R C 2.230 178.535 176.300 0.008 0.000 1.111 123 R CA 0.724 56.839 56.100 0.026 0.000 0.976 123 R CB -0.614 29.698 30.300 0.021 0.000 0.870 123 R HN 0.243 nan 8.270 nan 0.000 0.445 124 L N 0.939 122.167 121.223 0.009 0.000 2.027 124 L HA -0.044 4.294 4.340 -0.004 0.000 0.206 124 L C 2.064 178.948 176.870 0.022 0.000 1.074 124 L CA 1.534 56.377 54.840 0.006 0.000 0.745 124 L CB -0.338 41.725 42.059 0.008 0.000 0.898 124 L HN 0.017 nan 8.230 nan 0.000 0.433 125 I N -0.492 120.095 120.570 0.028 0.000 2.394 125 I HA -0.249 3.919 4.170 -0.004 0.000 0.251 125 I C 2.482 178.632 176.117 0.054 0.000 1.136 125 I CA 1.387 62.711 61.300 0.041 0.000 1.425 125 I CB -0.360 37.661 38.000 0.035 0.000 1.079 125 I HN 0.441 nan 8.210 nan 0.000 0.425 126 E N 0.987 121.210 120.200 0.039 0.000 2.077 126 E HA -0.183 4.165 4.350 -0.004 0.000 0.193 126 E C 2.306 178.929 176.600 0.037 0.000 0.989 126 E CA 1.285 57.706 56.400 0.035 0.000 0.800 126 E CB 0.188 29.899 29.700 0.020 0.000 0.746 126 E HN 0.260 nan 8.360 nan 0.000 0.452 127 V N 1.408 121.330 119.914 0.014 0.000 2.358 127 V HA -0.183 3.935 4.120 -0.004 0.000 0.246 127 V C 1.011 177.156 176.094 0.086 0.000 1.047 127 V CA 1.899 64.188 62.300 -0.019 0.000 1.035 127 V CB -0.208 31.518 31.823 -0.161 0.000 0.658 127 V HN 0.229 nan 8.190 nan 0.000 0.452 128 D N -0.339 120.148 120.400 0.145 0.000 2.491 128 D HA 0.208 4.846 4.640 -0.004 0.000 0.228 128 D C 1.769 178.244 176.300 0.292 0.000 1.183 128 D CA 0.587 54.767 54.000 0.299 0.000 0.827 128 D CB 0.400 41.316 40.800 0.193 0.000 0.989 128 D HN 0.455 nan 8.370 nan 0.000 0.494 129 K N 0.488 120.997 120.400 0.183 0.000 2.103 129 K HA -0.171 4.147 4.320 -0.004 0.000 0.207 129 K C 1.480 178.166 176.600 0.143 0.000 1.048 129 K CA 1.314 57.684 56.287 0.138 0.000 0.930 129 K CB -0.536 32.017 32.500 0.088 0.000 0.716 129 K HN 0.047 nan 8.250 nan 0.000 0.444 130 D N -1.299 119.182 120.400 0.135 0.000 2.310 130 D HA -0.070 4.567 4.640 -0.004 0.000 0.212 130 D C 1.405 177.710 176.300 0.008 0.000 0.965 130 D CA 0.483 54.505 54.000 0.038 0.000 0.879 130 D CB -0.229 40.548 40.800 -0.038 0.000 0.921 130 D HN 0.751 nan 8.370 nan 0.000 0.510 131 W N 0.770 122.087 121.300 0.028 0.000 2.770 131 W HA 0.041 4.699 4.660 -0.003 0.000 0.256 131 W C 0.483 177.003 176.519 0.003 0.000 1.291 131 W CA 0.090 57.442 57.345 0.012 0.000 1.396 131 W CB 0.126 29.594 29.460 0.013 0.000 1.114 131 W HN -0.312 nan 8.180 nan 0.000 0.637 132 V N 4.687 124.734 119.914 0.222 0.000 2.446 132 V HA 0.062 4.180 4.120 -0.004 0.000 0.276 132 V C -1.407 174.755 176.094 0.113 0.000 1.030 132 V CA -1.626 60.757 62.300 0.139 0.000 1.033 132 V CB -0.307 31.579 31.823 0.105 0.000 0.993 132 V HN -0.221 nan 8.190 nan 0.000 0.477 133 P HA 0.243 nan 4.420 nan 0.000 0.274 133 P C -0.499 176.880 177.300 0.131 0.000 1.231 133 P CA -0.289 62.867 63.100 0.095 0.000 0.790 133 P CB 1.151 32.902 31.700 0.085 0.000 0.951 134 D N -0.967 119.498 120.400 0.110 0.000 2.433 134 D HA 0.228 4.866 4.640 -0.004 0.000 0.211 134 D C 0.674 177.028 176.300 0.090 0.000 1.114 134 D CA -0.329 53.751 54.000 0.133 0.000 0.837 134 D CB -0.361 40.501 40.800 0.103 0.000 0.984 134 D HN 0.336 nan 8.370 nan 0.000 0.505 135 A N 0.738 123.599 122.820 0.068 0.000 2.425 135 A HA 0.563 4.881 4.320 -0.004 0.000 0.242 135 A C 0.827 178.412 177.584 0.002 0.000 1.077 135 A CA -0.096 51.957 52.037 0.027 0.000 0.781 135 A CB -0.001 19.017 19.000 0.030 0.000 1.020 135 A HN 0.433 nan 8.150 nan 0.000 0.494 136 A N 0.559 123.348 122.820 -0.052 0.000 2.561 136 A HA 0.445 4.763 4.320 -0.004 0.000 0.251 136 A C 1.702 179.271 177.584 -0.025 0.000 1.062 136 A CA 0.958 52.925 52.037 -0.117 0.000 0.761 136 A CB -1.140 17.810 19.000 -0.083 0.000 0.986 136 A HN 2.770 nan 8.150 nan 0.000 0.510 137 G N 2.064 110.844 108.800 -0.034 0.000 2.212 137 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.266 137 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.266 137 G C 0.681 175.769 174.900 0.313 0.000 0.978 137 G CA 1.358 46.578 45.100 0.199 0.000 0.632 137 G HN 2.169 nan 8.290 nan 0.000 0.537 138 T N -1.101 113.617 114.554 0.274 0.000 2.849 138 T HA 0.783 5.131 4.350 -0.004 0.000 0.284 138 T C 0.340 175.217 174.700 0.296 0.000 1.004 138 T CA 0.862 63.106 62.100 0.240 0.000 1.021 138 T CB 2.052 71.012 68.868 0.153 0.000 1.013 138 T HN 1.889 nan 8.240 nan 0.000 0.527 139 S N 0.763 116.539 115.700 0.126 0.000 2.703 139 S HA 0.597 5.065 4.470 -0.004 0.000 0.273 139 S C -1.675 172.892 174.600 -0.055 0.000 1.178 139 S CA -1.142 57.020 58.200 -0.062 0.000 0.838 139 S CB 1.075 64.044 63.200 -0.386 0.000 1.178 139 S HN 0.997 nan 8.310 nan 0.000 0.494 140 L N 1.713 122.854 121.223 -0.138 0.000 2.325 140 L HA 0.632 4.970 4.340 -0.004 0.000 0.281 140 L C -1.398 175.431 176.870 -0.068 0.000 1.004 140 L CA -0.553 54.251 54.840 -0.061 0.000 0.823 140 L CB 1.200 43.236 42.059 -0.039 0.000 1.236 140 L HN 0.810 nan 8.230 nan 0.000 0.415 141 Y N 4.992 125.202 120.300 -0.149 0.000 2.336 141 Y HA 0.521 5.069 4.550 -0.004 0.000 0.335 141 Y C -0.614 175.227 175.900 -0.099 0.000 1.046 141 Y CA -0.281 57.745 58.100 -0.123 0.000 1.198 141 Y CB 1.007 39.367 38.460 -0.167 0.000 1.182 141 Y HN 0.382 nan 8.280 nan 0.000 0.502 142 V N 7.678 127.270 119.914 -0.536 0.000 2.394 142 V HA 0.415 4.533 4.120 -0.004 0.000 0.282 142 V C -0.440 175.331 176.094 -0.538 0.000 1.031 142 V CA -0.829 61.238 62.300 -0.387 0.000 0.881 142 V CB 1.187 32.852 31.823 -0.263 0.000 0.982 142 V HN 0.592 nan 8.190 nan 0.000 0.451 143 R N 6.895 127.233 120.500 -0.271 0.000 2.363 143 R HA 0.512 4.850 4.340 -0.004 0.000 0.297 143 R C -3.086 173.137 176.300 -0.129 0.000 1.208 143 R CA -2.105 53.896 56.100 -0.164 0.000 1.121 143 R CB 1.230 31.541 30.300 0.019 0.000 1.124 143 R HN 0.388 nan 8.270 nan 0.000 0.561 144 P HA 0.268 nan 4.420 nan 0.000 0.284 144 P C -1.132 176.027 177.300 -0.235 0.000 1.253 144 P CA -0.449 62.531 63.100 -0.200 0.000 0.800 144 P CB 1.572 33.173 31.700 -0.166 0.000 0.961 145 V N 3.521 123.166 119.914 -0.448 0.000 2.888 145 V HA 0.492 4.610 4.120 -0.004 0.000 0.309 145 V C -0.881 174.974 176.094 -0.397 0.000 1.114 145 V CA -0.662 61.342 62.300 -0.494 0.000 0.940 145 V CB 2.228 33.434 31.823 -1.029 0.000 1.021 145 V HN 0.303 nan 8.190 nan 0.000 0.426 146 L N 6.143 127.278 121.223 -0.147 0.000 2.406 146 L HA 0.809 5.147 4.340 -0.004 0.000 0.272 146 L C -0.726 176.172 176.870 0.047 0.000 0.980 146 L CA -0.127 54.708 54.840 -0.007 0.000 0.831 146 L CB 1.471 43.580 42.059 0.083 0.000 1.253 146 L HN 0.719 nan 8.230 nan 0.000 0.406 147 I N 0.982 121.612 120.570 0.100 0.000 2.785 147 I HA 0.905 5.073 4.170 -0.004 0.000 0.302 147 I C 0.342 176.526 176.117 0.112 0.000 1.069 147 I CA -0.948 60.425 61.300 0.121 0.000 1.045 147 I CB 2.145 40.251 38.000 0.176 0.000 1.236 147 I HN 0.675 nan 8.210 nan 0.000 0.429 148 G N 1.464 110.324 108.800 0.100 0.000 2.432 148 G HA2 0.248 4.205 3.960 -0.004 0.000 0.257 148 G HA3 0.248 4.205 3.960 -0.004 0.000 0.257 148 G C -0.269 174.693 174.900 0.105 0.000 1.238 148 G CA -0.241 44.917 45.100 0.096 0.000 0.838 148 G HN 0.761 nan 8.290 nan 0.000 0.547 149 N N -0.148 118.612 118.700 0.100 0.000 2.536 149 N HA 0.066 4.804 4.740 -0.004 0.000 0.286 149 N C -0.377 175.158 175.510 0.041 0.000 1.577 149 N CA -0.437 52.660 53.050 0.078 0.000 0.883 149 N CB 0.699 39.235 38.487 0.082 0.000 1.390 149 N HN 0.526 nan 8.380 nan 0.000 0.491 150 E N 0.796 121.020 120.200 0.040 0.000 2.257 150 E HA 0.247 4.595 4.350 -0.004 0.000 0.278 150 E C -2.229 174.332 176.600 -0.064 0.000 1.049 150 E CA -1.960 54.438 56.400 -0.004 0.000 0.876 150 E CB 0.947 30.665 29.700 0.030 0.000 1.035 150 E HN 0.126 nan 8.360 nan 0.000 0.419 151 P HA 0.114 nan 4.420 nan 0.000 0.237 151 P C -1.304 175.851 177.300 -0.241 0.000 1.723 151 P CA 0.050 62.920 63.100 -0.383 0.000 0.882 151 P CB 0.335 31.586 31.700 -0.748 0.000 1.810 152 S N -0.135 115.495 115.700 -0.117 0.000 2.549 152 S HA 0.413 4.881 4.470 -0.004 0.000 0.280 152 S C 0.327 174.910 174.600 -0.028 0.000 1.109 152 S CA -0.700 57.464 58.200 -0.061 0.000 0.905 152 S CB 0.960 64.141 63.200 -0.032 0.000 1.081 152 S HN -0.011 nan 8.310 nan 0.000 0.477 153 L N 2.876 124.098 121.223 -0.001 0.000 2.611 153 L HA 0.327 4.665 4.340 -0.004 0.000 0.229 153 L C 1.387 178.388 176.870 0.219 0.000 1.137 153 L CA -0.117 54.776 54.840 0.088 0.000 0.901 153 L CB -0.499 41.580 42.059 0.033 0.000 1.098 153 L HN 0.750 nan 8.230 nan 0.000 0.456 154 G N 0.162 109.025 108.800 0.106 0.000 2.390 154 G HA2 0.360 4.318 3.960 -0.004 0.000 0.270 154 G HA3 0.360 4.318 3.960 -0.004 0.000 0.270 154 G C -0.185 174.663 174.900 -0.087 0.000 1.211 154 G CA -0.293 44.809 45.100 0.003 0.000 0.842 154 G HN -0.091 nan 8.290 nan 0.000 0.519 155 V N 2.770 122.495 119.914 -0.316 0.000 2.326 155 V HA 0.402 4.520 4.120 -0.004 0.000 0.249 155 V C 0.434 176.411 176.094 -0.195 0.000 1.114 155 V CA 0.153 62.163 62.300 -0.485 0.000 1.028 155 V CB -0.937 30.531 31.823 -0.591 0.000 1.170 155 V HN 0.974 nan 8.190 nan 0.000 0.494 156 S N 2.744 118.389 115.700 -0.092 0.000 2.688 156 S HA 0.478 4.946 4.470 -0.004 0.000 0.275 156 S C -0.763 173.837 174.600 0.001 0.000 1.175 156 S CA -0.958 57.217 58.200 -0.040 0.000 0.818 156 S CB 1.646 64.829 63.200 -0.027 0.000 1.157 156 S HN 0.538 nan 8.310 nan 0.000 0.482 157 Q N 1.205 121.009 119.800 0.007 0.000 2.271 157 Q HA 0.294 4.631 4.340 -0.004 0.000 0.273 157 Q C -2.394 173.645 176.000 0.064 0.000 1.051 157 Q CA -1.286 54.533 55.803 0.026 0.000 0.901 157 Q CB -0.099 28.653 28.738 0.024 0.000 1.174 157 Q HN 0.352 nan 8.270 nan 0.000 0.385 158 P HA 0.019 nan 4.420 nan 0.000 0.268 158 P C -0.619 176.831 177.300 0.250 0.000 1.204 158 P CA 0.169 63.348 63.100 0.132 0.000 0.768 158 P CB 0.628 32.402 31.700 0.124 0.000 0.842 159 R N 1.680 122.278 120.500 0.163 0.000 2.334 159 R HA 0.181 4.519 4.340 -0.004 0.000 0.216 159 R C 0.740 177.029 176.300 -0.018 0.000 0.905 159 R CA 0.118 56.268 56.100 0.082 0.000 1.064 159 R CB 0.388 30.665 30.300 -0.039 0.000 1.046 159 R HN 0.402 nan 8.270 nan 0.000 0.508 160 R N 0.352 120.945 120.500 0.155 0.000 2.651 160 R HA 0.595 4.932 4.340 -0.004 0.000 0.278 160 R C -1.972 174.483 176.300 0.258 0.000 1.010 160 R CA -0.375 55.804 56.100 0.132 0.000 0.896 160 R CB 2.033 32.337 30.300 0.006 0.000 1.211 160 R HN 0.074 nan 8.270 nan 0.000 0.456 161 A N 3.042 126.036 122.820 0.290 0.000 2.594 161 A HA 0.728 5.046 4.320 -0.004 0.000 0.291 161 A C -2.128 175.554 177.584 0.164 0.000 1.105 161 A CA -0.644 51.501 52.037 0.181 0.000 0.694 161 A CB 1.954 20.991 19.000 0.061 0.000 1.291 161 A HN 0.517 nan 8.150 nan 0.000 0.410 162 L N 0.565 121.894 121.223 0.177 0.000 2.438 162 L HA 0.741 5.079 4.340 -0.004 0.000 0.270 162 L C -1.633 175.398 176.870 0.268 0.000 0.972 162 L CA -0.342 54.633 54.840 0.225 0.000 0.831 162 L CB 1.639 43.817 42.059 0.197 0.000 1.273 162 L HN 0.748 nan 8.230 nan 0.000 0.405 163 L N 5.931 127.314 121.223 0.267 0.000 2.313 163 L HA 0.730 5.068 4.340 -0.004 0.000 0.283 163 L C -1.327 175.612 176.870 0.115 0.000 1.013 163 L CA -0.554 54.354 54.840 0.114 0.000 0.816 163 L CB 1.073 43.137 42.059 0.008 0.000 1.236 163 L HN 0.737 nan 8.230 nan 0.000 0.419 164 F N 3.557 123.459 119.950 -0.080 0.000 2.613 164 F HA 0.833 5.358 4.527 -0.005 0.000 0.310 164 F C -1.642 174.101 175.800 -0.094 0.000 1.085 164 F CA -1.051 56.886 58.000 -0.104 0.000 0.945 164 F CB 1.468 40.405 39.000 -0.105 0.000 1.298 164 F HN 0.006 nan 8.300 nan 0.000 0.455 165 V N 4.031 123.994 119.914 0.081 0.000 2.577 165 V HA 0.587 4.705 4.120 -0.004 0.000 0.303 165 V C -0.166 175.994 176.094 0.111 0.000 1.042 165 V CA -0.723 61.577 62.300 -0.001 0.000 0.872 165 V CB 1.544 33.331 31.823 -0.061 0.000 0.998 165 V HN 0.906 nan 8.190 nan 0.000 0.423 166 I N 2.757 123.408 120.570 0.135 0.000 2.693 166 I HA 0.813 4.981 4.170 -0.004 0.000 0.303 166 I C -1.153 175.051 176.117 0.144 0.000 1.025 166 I CA -0.994 60.443 61.300 0.229 0.000 1.086 166 I CB 2.211 40.437 38.000 0.377 0.000 1.268 166 I HN 0.393 nan 8.210 nan 0.000 0.440 167 L N 3.685 124.988 121.223 0.132 0.000 2.362 167 L HA 0.681 5.019 4.340 -0.004 0.000 0.271 167 L C -1.192 175.641 176.870 -0.062 0.000 1.002 167 L CA -0.570 54.273 54.840 0.006 0.000 0.818 167 L CB 2.111 44.137 42.059 -0.056 0.000 1.298 167 L HN 0.680 nan 8.230 nan 0.000 0.420 168 C N 2.237 121.475 119.300 -0.102 0.000 2.446 168 C HA 0.456 4.914 4.460 -0.004 0.000 0.329 168 C C -2.513 172.380 174.990 -0.162 0.000 1.166 168 C CA -1.351 57.513 59.018 -0.256 0.000 1.341 168 C CB 2.012 29.529 27.740 -0.371 0.000 1.970 168 C HN 0.442 nan 8.230 nan 0.000 0.452 169 P HA 0.301 nan 4.420 nan 0.000 0.282 169 P C -0.544 176.720 177.300 -0.060 0.000 1.262 169 P CA 0.347 63.441 63.100 -0.010 0.000 0.773 169 P CB 1.078 32.849 31.700 0.118 0.000 0.879 170 V N 1.023 120.930 119.914 -0.013 0.000 2.864 170 V HA 0.891 5.009 4.120 -0.004 0.000 0.314 170 V C 0.401 176.534 176.094 0.066 0.000 1.073 170 V CA -0.807 61.501 62.300 0.014 0.000 0.956 170 V CB 1.593 33.462 31.823 0.076 0.000 1.023 170 V HN 0.610 nan 8.190 nan 0.000 0.435 171 G N 1.096 109.935 108.800 0.065 0.000 2.563 171 G HA2 0.613 4.571 3.960 -0.004 0.000 0.283 171 G HA3 0.613 4.571 3.960 -0.004 0.000 0.283 171 G C 0.153 175.109 174.900 0.094 0.000 1.309 171 G CA -0.398 44.741 45.100 0.064 0.000 1.022 171 G HN 1.647 nan 8.290 nan 0.000 0.501 172 A N -1.216 121.654 122.820 0.083 0.000 2.440 172 A HA 0.353 4.671 4.320 -0.004 0.000 0.251 172 A C 0.636 178.251 177.584 0.051 0.000 1.089 172 A CA -0.275 51.828 52.037 0.110 0.000 0.779 172 A CB 0.188 19.253 19.000 0.109 0.000 1.022 172 A HN 0.775 nan 8.150 nan 0.000 0.492 173 Y N 2.000 122.236 120.300 -0.107 0.000 2.314 173 Y HA 0.038 4.586 4.550 -0.004 0.000 0.293 173 Y C 0.093 175.717 175.900 -0.460 0.000 1.129 173 Y CA 1.512 59.401 58.100 -0.352 0.000 1.201 173 Y CB 0.065 38.193 38.460 -0.553 0.000 0.999 173 Y HN 0.565 nan 8.280 nan 0.000 0.541 174 F N 1.778 121.828 119.950 0.167 0.000 2.363 174 F HA 0.370 4.895 4.527 -0.003 0.000 0.366 174 F C -2.360 173.466 175.800 0.043 0.000 1.083 174 F CA -2.591 55.461 58.000 0.087 0.000 1.176 174 F CB 0.513 39.585 39.000 0.119 0.000 1.432 174 F HN -0.135 nan 8.300 nan 0.000 0.482 175 P HA 0.200 nan 4.420 nan 0.000 0.267 175 P C 0.852 178.203 177.300 0.084 0.000 1.205 175 P CA 0.789 63.939 63.100 0.084 0.000 0.765 175 P CB 0.985 32.705 31.700 0.032 0.000 0.828 176 G N 2.364 111.203 108.800 0.065 0.000 2.232 176 G HA2 -0.096 3.862 3.960 -0.004 0.000 0.226 176 G HA3 -0.096 3.862 3.960 -0.004 0.000 0.226 176 G C 0.893 175.819 174.900 0.044 0.000 0.996 176 G CA 0.219 45.344 45.100 0.043 0.000 0.626 176 G HN 1.033 nan 8.290 nan 0.000 0.509 177 G N -1.221 107.627 108.800 0.080 0.000 2.279 177 G HA2 -0.060 3.898 3.960 -0.004 0.000 0.223 177 G HA3 -0.060 3.898 3.960 -0.004 0.000 0.223 177 G C 0.502 175.418 174.900 0.027 0.000 1.015 177 G CA 0.628 45.768 45.100 0.066 0.000 0.621 177 G HN 1.809 nan 8.290 nan 0.000 0.506 178 S N 1.395 117.096 115.700 0.000 0.000 2.488 178 S HA 0.469 4.937 4.470 -0.004 0.000 0.278 178 S C 0.762 175.231 174.600 -0.218 0.000 1.259 178 S CA 0.127 58.278 58.200 -0.082 0.000 1.061 178 S CB 1.469 64.638 63.200 -0.052 0.000 0.910 178 S HN 1.523 nan 8.310 nan 0.000 0.491 179 V N 2.578 122.227 119.914 -0.442 0.000 2.572 179 V HA 0.577 4.695 4.120 -0.004 0.000 0.291 179 V C 0.358 176.130 176.094 -0.537 0.000 1.039 179 V CA -0.611 61.105 62.300 -0.974 0.000 1.055 179 V CB 0.204 31.531 31.823 -0.827 0.000 0.969 179 V HN 0.851 nan 8.190 nan 0.000 0.482 180 T N 4.017 118.308 114.554 -0.439 0.000 2.812 180 T HA 0.675 5.023 4.350 -0.004 0.000 0.282 180 T C -2.304 172.472 174.700 0.126 0.000 0.990 180 T CA -1.727 60.360 62.100 -0.022 0.000 0.960 180 T CB 1.879 70.827 68.868 0.132 0.000 0.948 180 T HN 0.775 nan 8.240 nan 0.000 0.438 181 P HA 0.500 nan 4.420 nan 0.000 0.276 181 P C -0.530 176.953 177.300 0.305 0.000 1.252 181 P CA -0.575 62.639 63.100 0.190 0.000 0.802 181 P CB 1.309 33.103 31.700 0.158 0.000 1.035 182 V N -2.646 117.489 119.914 0.368 0.000 3.074 182 V HA 0.673 4.791 4.120 -0.004 0.000 0.314 182 V C -0.240 175.930 176.094 0.127 0.000 1.117 182 V CA -0.870 61.601 62.300 0.285 0.000 1.014 182 V CB 1.602 33.541 31.823 0.192 0.000 1.057 182 V HN 0.487 nan 8.190 nan 0.000 0.438 183 S N 2.519 118.230 115.700 0.018 0.000 2.525 183 S HA 0.807 5.275 4.470 -0.004 0.000 0.290 183 S C -0.490 174.075 174.600 -0.057 0.000 1.152 183 S CA -0.584 57.532 58.200 -0.139 0.000 1.072 183 S CB 0.992 64.115 63.200 -0.128 0.000 1.027 183 S HN 0.662 nan 8.310 nan 0.000 0.500 184 L N 2.714 123.894 121.223 -0.072 0.000 2.346 184 L HA 0.603 4.941 4.340 -0.004 0.000 0.274 184 L C -0.875 175.963 176.870 -0.053 0.000 1.007 184 L CA -1.029 53.775 54.840 -0.060 0.000 0.818 184 L CB 1.312 43.336 42.059 -0.058 0.000 1.284 184 L HN 0.416 nan 8.230 nan 0.000 0.424 185 L N 2.828 124.009 121.223 -0.069 0.000 2.264 185 L HA 0.684 5.022 4.340 -0.004 0.000 0.289 185 L C -0.101 176.747 176.870 -0.036 0.000 1.044 185 L CA 0.028 54.847 54.840 -0.034 0.000 0.807 185 L CB 1.264 43.302 42.059 -0.035 0.000 1.192 185 L HN 0.703 nan 8.230 nan 0.000 0.425 186 A N 4.359 127.205 122.820 0.042 0.000 2.399 186 A HA 0.546 4.864 4.320 -0.004 0.000 0.327 186 A C -1.071 176.599 177.584 0.144 0.000 1.367 186 A CA -0.520 51.565 52.037 0.080 0.000 0.842 186 A CB 0.059 19.113 19.000 0.089 0.000 1.142 186 A HN 0.645 nan 8.150 nan 0.000 0.495 187 D N 4.176 124.620 120.400 0.074 0.000 2.549 187 D HA 0.350 4.988 4.640 -0.004 0.000 0.251 187 D C -1.922 174.318 176.300 -0.100 0.000 1.153 187 D CA -1.587 52.393 54.000 -0.033 0.000 0.861 187 D CB 2.421 43.195 40.800 -0.044 0.000 1.207 187 D HN 0.232 nan 8.370 nan 0.000 0.543 188 P HA -0.052 nan 4.420 nan 0.000 0.228 188 P C 0.949 178.191 177.300 -0.097 0.000 1.151 188 P CA 0.309 63.317 63.100 -0.153 0.000 0.770 188 P CB 0.326 31.848 31.700 -0.296 0.000 0.786 189 A N -0.532 122.111 122.820 -0.294 0.000 2.067 189 A HA -0.010 4.308 4.320 -0.004 0.000 0.219 189 A C 0.923 178.353 177.584 -0.257 0.000 1.158 189 A CA 0.450 52.267 52.037 -0.367 0.000 0.661 189 A CB -1.064 17.561 19.000 -0.626 0.000 0.801 189 A HN 0.178 nan 8.150 nan 0.000 0.452 190 F N 0.676 120.713 119.950 0.145 0.000 2.404 190 F HA 0.507 5.032 4.527 -0.004 0.000 0.354 190 F C -0.120 175.932 175.800 0.420 0.000 1.122 190 F CA -0.915 57.240 58.000 0.259 0.000 1.080 190 F CB 1.199 40.307 39.000 0.180 0.000 1.131 190 F HN -0.079 nan 8.300 nan 0.000 0.471 191 I N 3.927 124.852 120.570 0.591 0.000 2.436 191 I HA 0.321 4.488 4.170 -0.004 0.000 0.289 191 I C 0.687 176.934 176.117 0.216 0.000 1.010 191 I CA -0.518 61.064 61.300 0.470 0.000 1.098 191 I CB 1.812 40.083 38.000 0.452 0.000 1.266 191 I HN 0.758 nan 8.210 nan 0.000 0.434 192 R N 3.806 124.249 120.500 -0.096 0.000 2.090 192 R HA 0.398 4.736 4.340 -0.004 0.000 0.219 192 R C 0.376 176.489 176.300 -0.312 0.000 1.100 192 R CA 0.789 56.501 56.100 -0.647 0.000 0.991 192 R CB 0.641 30.173 30.300 -1.279 0.000 0.893 192 R HN 0.796 nan 8.270 nan 0.000 0.443 193 A N -0.953 121.777 122.820 -0.150 0.000 2.609 193 A HA 0.464 4.782 4.320 -0.004 0.000 0.291 193 A C -2.097 175.512 177.584 0.041 0.000 1.096 193 A CA -0.709 51.279 52.037 -0.082 0.000 0.684 193 A CB 1.110 19.986 19.000 -0.206 0.000 1.282 193 A HN 0.293 nan 8.150 nan 0.000 0.412 194 W N 1.143 122.355 121.300 -0.147 0.000 2.950 194 W HA 0.537 5.196 4.660 -0.002 0.000 0.340 194 W C -1.320 175.136 176.519 -0.104 0.000 1.139 194 W CA -0.491 56.825 57.345 -0.049 0.000 1.188 194 W CB 1.883 31.418 29.460 0.124 0.000 1.426 194 W HN 0.590 nan 8.180 nan 0.000 0.531 195 V N 4.213 124.088 119.914 -0.065 0.000 2.529 195 V HA 0.294 4.412 4.120 -0.004 0.000 0.292 195 V C 1.064 177.282 176.094 0.206 0.000 1.028 195 V CA 2.344 64.642 62.300 -0.004 0.000 1.074 195 V CB 0.338 32.138 31.823 -0.038 0.000 0.958 195 V HN 0.989 nan 8.190 nan 0.000 0.481 196 G N 3.580 112.459 108.800 0.133 0.000 2.195 196 G HA2 -0.129 3.829 3.960 -0.004 0.000 0.224 196 G HA3 -0.129 3.829 3.960 -0.004 0.000 0.224 196 G C 0.491 175.473 174.900 0.136 0.000 0.990 196 G CA 0.048 45.235 45.100 0.145 0.000 0.639 196 G HN 1.238 nan 8.290 nan 0.000 0.514 197 G N -0.808 108.079 108.800 0.145 0.000 2.574 197 G HA2 0.639 4.596 3.960 -0.004 0.000 0.248 197 G HA3 0.639 4.596 3.960 -0.004 0.000 0.248 197 G C 1.024 175.992 174.900 0.112 0.000 1.422 197 G CA 1.054 46.222 45.100 0.114 0.000 1.051 197 G HN 1.344 nan 8.290 nan 0.000 0.560 198 V N -2.638 117.335 119.914 0.099 0.000 3.070 198 V HA 0.460 4.578 4.120 -0.004 0.000 0.345 198 V C 1.667 177.846 176.094 0.141 0.000 1.403 198 V CA 0.560 62.975 62.300 0.192 0.000 1.155 198 V CB 0.298 32.189 31.823 0.114 0.000 1.140 198 V HN 0.770 nan 8.190 nan 0.000 0.505 199 G N 2.480 111.282 108.800 0.002 0.000 2.559 199 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.216 199 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.216 199 G C 0.997 175.822 174.900 -0.125 0.000 1.126 199 G CA 0.951 45.989 45.100 -0.103 0.000 0.778 199 G HN 0.872 nan 8.290 nan 0.000 0.543 200 N N -1.765 116.841 118.700 -0.155 0.000 2.383 200 N HA 0.173 4.911 4.740 -0.004 0.000 0.192 200 N C -0.533 174.696 175.510 -0.469 0.000 1.141 200 N CA -0.315 52.540 53.050 -0.326 0.000 0.851 200 N CB 0.024 38.262 38.487 -0.414 0.000 0.976 200 N HN 0.302 nan 8.380 nan 0.000 0.465 201 Y N 0.325 120.585 120.300 -0.067 0.000 2.485 201 Y HA 0.338 4.886 4.550 -0.002 0.000 0.345 201 Y C 0.090 175.959 175.900 -0.051 0.000 0.998 201 Y CA -1.278 56.786 58.100 -0.061 0.000 1.059 201 Y CB 1.707 40.139 38.460 -0.046 0.000 1.234 201 Y HN -0.198 nan 8.280 nan 0.000 0.461 202 K N 3.535 123.962 120.400 0.045 0.000 2.502 202 K HA 0.353 4.670 4.320 -0.004 0.000 0.244 202 K C -1.333 175.188 176.600 -0.131 0.000 1.249 202 K CA 0.037 56.233 56.287 -0.151 0.000 1.193 202 K CB -0.514 31.697 32.500 -0.482 0.000 1.674 202 K HN 0.541 nan 8.250 nan 0.000 0.302 203 L N 0.136 121.466 121.223 0.178 0.000 2.322 203 L HA 0.317 4.655 4.340 -0.004 0.000 0.279 203 L C 1.731 178.899 176.870 0.496 0.000 1.036 203 L CA -0.749 54.237 54.840 0.243 0.000 0.807 203 L CB 1.573 43.723 42.059 0.151 0.000 1.226 203 L HN 0.458 nan 8.230 nan 0.000 0.433 204 G N 1.736 110.825 108.800 0.482 0.000 2.469 204 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.220 204 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.220 204 G C 1.390 176.525 174.900 0.391 0.000 1.136 204 G CA 0.974 46.368 45.100 0.490 0.000 0.759 204 G HN 0.932 nan 8.290 nan 0.000 0.562 205 G N 0.599 109.540 108.800 0.236 0.000 2.485 205 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.221 205 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.221 205 G C 1.600 176.523 174.900 0.038 0.000 1.115 205 G CA 1.091 46.266 45.100 0.124 0.000 0.751 205 G HN 0.605 nan 8.290 nan 0.000 0.567 206 N N -1.150 117.526 118.700 -0.041 0.000 2.457 206 N HA 0.032 4.770 4.740 -0.004 0.000 0.180 206 N C 1.423 176.564 175.510 -0.613 0.000 1.050 206 N CA 0.465 53.290 53.050 -0.375 0.000 0.906 206 N CB -0.026 38.115 38.487 -0.575 0.000 0.968 206 N HN 0.471 nan 8.380 nan 0.000 0.445 207 Y N -0.111 120.235 120.300 0.077 0.000 2.441 207 Y HA 0.258 4.805 4.550 -0.004 0.000 0.288 207 Y C 2.552 178.489 175.900 0.062 0.000 1.118 207 Y CA 0.274 58.422 58.100 0.079 0.000 1.215 207 Y CB -0.673 37.863 38.460 0.126 0.000 1.118 207 Y HN -0.043 nan 8.280 nan 0.000 0.547 208 G N 1.503 110.400 108.800 0.161 0.000 2.476 208 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.218 208 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.218 208 G C -0.624 174.320 174.900 0.075 0.000 1.164 208 G CA 1.040 46.203 45.100 0.106 0.000 0.768 208 G HN 0.296 nan 8.290 nan 0.000 0.560 209 P HA -0.020 nan 4.420 nan 0.000 0.225 209 P C 2.062 179.414 177.300 0.087 0.000 1.148 209 P CA 1.740 64.869 63.100 0.050 0.000 0.779 209 P CB -0.121 31.591 31.700 0.019 0.000 0.780 210 T N -4.556 110.059 114.554 0.101 0.000 3.067 210 T HA -0.022 4.326 4.350 -0.004 0.000 0.261 210 T C 1.715 176.514 174.700 0.165 0.000 1.110 210 T CA 0.441 62.677 62.100 0.227 0.000 1.113 210 T CB -1.185 67.849 68.868 0.276 0.000 0.917 210 T HN -0.139 nan 8.240 nan 0.000 0.499 211 V N 1.528 121.507 119.914 0.108 0.000 2.287 211 V HA -0.110 4.008 4.120 -0.004 0.000 0.248 211 V C 2.578 178.685 176.094 0.021 0.000 1.053 211 V CA 1.774 64.114 62.300 0.068 0.000 1.027 211 V CB -0.908 30.951 31.823 0.061 0.000 0.646 211 V HN 0.428 nan 8.190 nan 0.000 0.447 212 L N -0.103 121.125 121.223 0.009 0.000 2.083 212 L HA -0.095 4.243 4.340 -0.004 0.000 0.209 212 L C 2.301 179.094 176.870 -0.129 0.000 1.083 212 L CA 1.740 56.561 54.840 -0.031 0.000 0.752 212 L CB -0.417 41.640 42.059 -0.003 0.000 0.899 212 L HN 0.153 nan 8.230 nan 0.000 0.433 213 V N -0.676 119.125 119.914 -0.189 0.000 2.358 213 V HA -0.277 3.841 4.120 -0.004 0.000 0.246 213 V C 2.523 178.397 176.094 -0.367 0.000 1.047 213 V CA 1.674 63.678 62.300 -0.495 0.000 1.035 213 V CB -0.743 30.804 31.823 -0.459 0.000 0.658 213 V HN 0.548 nan 8.190 nan 0.000 0.452 214 Q N 0.086 119.788 119.800 -0.164 0.000 2.124 214 Q HA -0.208 4.130 4.340 -0.004 0.000 0.202 214 Q C 2.231 178.176 176.000 -0.092 0.000 0.977 214 Q CA 1.715 57.454 55.803 -0.106 0.000 0.850 214 Q CB -0.355 28.380 28.738 -0.005 0.000 0.901 214 Q HN 0.560 nan 8.270 nan 0.000 0.429 215 Q N -0.023 119.732 119.800 -0.075 0.000 2.119 215 Q HA -0.163 4.175 4.340 -0.004 0.000 0.201 215 Q C 1.853 177.816 176.000 -0.061 0.000 0.972 215 Q CA 1.612 57.385 55.803 -0.050 0.000 0.847 215 Q CB -0.137 28.583 28.738 -0.030 0.000 0.903 215 Q HN 0.464 nan 8.270 nan 0.000 0.433 216 E N 0.647 120.783 120.200 -0.107 0.000 2.152 216 E HA -0.048 4.300 4.350 -0.004 0.000 0.192 216 E C 1.718 178.278 176.600 -0.067 0.000 0.983 216 E CA 1.132 57.483 56.400 -0.082 0.000 0.818 216 E CB -0.156 29.468 29.700 -0.126 0.000 0.758 216 E HN 0.275 nan 8.360 nan 0.000 0.467 217 A N 0.339 123.089 122.820 -0.117 0.000 1.898 217 A HA -0.090 4.228 4.320 -0.004 0.000 0.216 217 A C 2.249 179.806 177.584 -0.045 0.000 1.181 217 A CA 1.240 53.225 52.037 -0.088 0.000 0.620 217 A CB -0.654 18.264 19.000 -0.137 0.000 0.819 217 A HN 0.326 nan 8.150 nan 0.000 0.442 218 L N -0.775 120.424 121.223 -0.041 0.000 2.093 218 L HA -0.164 4.174 4.340 -0.004 0.000 0.208 218 L C 2.601 179.466 176.870 -0.007 0.000 1.085 218 L CA 1.789 56.618 54.840 -0.018 0.000 0.755 218 L CB -0.376 41.674 42.059 -0.015 0.000 0.904 218 L HN 0.412 nan 8.230 nan 0.000 0.435 219 K N 0.424 120.819 120.400 -0.008 0.000 2.147 219 K HA -0.128 4.190 4.320 -0.004 0.000 0.205 219 K C 1.909 178.514 176.600 0.009 0.000 1.049 219 K CA 1.133 57.422 56.287 0.003 0.000 0.936 219 K CB 0.115 32.619 32.500 0.005 0.000 0.722 219 K HN 0.214 nan 8.250 nan 0.000 0.446 220 R N -0.837 119.668 120.500 0.008 0.000 2.320 220 R HA 0.057 4.395 4.340 -0.004 0.000 0.211 220 R C 0.627 176.934 176.300 0.012 0.000 0.931 220 R CA 0.543 56.651 56.100 0.014 0.000 1.071 220 R CB 0.479 30.792 30.300 0.021 0.000 1.025 220 R HN 0.448 nan 8.270 nan 0.000 0.495 221 G N 0.526 109.333 108.800 0.010 0.000 2.143 221 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.249 221 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.249 221 G C 0.055 174.964 174.900 0.015 0.000 0.981 221 G CA -0.092 45.018 45.100 0.016 0.000 0.665 221 G HN 0.358 nan 8.290 nan 0.000 0.528 222 C N -0.323 118.978 119.300 0.001 0.000 2.411 222 C HA 0.656 5.114 4.460 -0.004 0.000 0.330 222 C C 1.545 176.532 174.990 -0.005 0.000 1.224 222 C CA -0.453 58.562 59.018 -0.007 0.000 1.770 222 C CB 1.710 29.434 27.740 -0.027 0.000 2.297 222 C HN 0.516 nan 8.230 nan 0.000 0.507 223 E N 0.034 120.242 120.200 0.012 0.000 2.158 223 E HA -0.029 4.319 4.350 -0.004 0.000 0.191 223 E C 0.715 177.318 176.600 0.005 0.000 0.982 223 E CA 1.142 57.554 56.400 0.021 0.000 0.823 223 E CB 0.158 29.893 29.700 0.057 0.000 0.766 223 E HN 0.595 nan 8.360 nan 0.000 0.468 224 Q N -0.626 119.166 119.800 -0.013 0.000 2.587 224 Q HA 0.460 4.798 4.340 -0.004 0.000 0.293 224 Q C -0.887 175.036 176.000 -0.127 0.000 1.083 224 Q CA -0.903 54.876 55.803 -0.039 0.000 0.792 224 Q CB 2.233 30.976 28.738 0.008 0.000 1.484 224 Q HN -0.104 nan 8.270 nan 0.000 0.446 225 V N 1.715 121.487 119.914 -0.237 0.000 2.435 225 V HA 0.285 4.403 4.120 -0.004 0.000 0.290 225 V C -0.431 175.373 176.094 -0.484 0.000 1.030 225 V CA -0.776 61.231 62.300 -0.490 0.000 0.881 225 V CB 1.400 32.612 31.823 -1.017 0.000 0.983 225 V HN 0.536 nan 8.190 nan 0.000 0.445 226 L N 5.826 126.850 121.223 -0.331 0.000 2.261 226 L HA 0.485 4.823 4.340 -0.004 0.000 0.289 226 L C -0.784 175.987 176.870 -0.164 0.000 1.059 226 L CA -0.269 54.469 54.840 -0.170 0.000 0.816 226 L CB 0.337 42.343 42.059 -0.088 0.000 1.191 226 L HN 0.640 nan 8.230 nan 0.000 0.431 227 W N 6.775 128.100 121.300 0.040 0.000 2.485 227 W HA 0.411 5.070 4.660 -0.003 0.000 0.315 227 W C -0.374 176.183 176.519 0.063 0.000 1.304 227 W CA -0.387 56.997 57.345 0.066 0.000 1.345 227 W CB 0.293 29.782 29.460 0.048 0.000 1.368 227 W HN 0.340 nan 8.180 nan 0.000 0.497 228 L N 4.119 125.527 121.223 0.308 0.000 2.343 228 L HA 0.501 4.839 4.340 -0.004 0.000 0.275 228 L C -0.664 176.388 176.870 0.305 0.000 1.056 228 L CA -1.311 53.658 54.840 0.215 0.000 0.804 228 L CB 0.881 42.983 42.059 0.073 0.000 1.203 228 L HN 0.318 nan 8.230 nan 0.000 0.440 229 Y N 1.219 121.574 120.300 0.092 0.000 2.492 229 Y HA 0.654 5.202 4.550 -0.004 0.000 0.346 229 Y C 0.274 176.174 175.900 -0.000 0.000 0.997 229 Y CA -0.057 58.061 58.100 0.030 0.000 1.025 229 Y CB 1.992 40.426 38.460 -0.043 0.000 1.263 229 Y HN 0.765 nan 8.280 nan 0.000 0.454 230 G N 5.255 113.558 108.800 -0.828 0.000 2.829 230 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.628 230 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.628 230 G C -2.362 172.427 174.900 -0.185 0.000 1.412 230 G CA -0.534 44.175 45.100 -0.652 0.000 0.864 230 G HN 0.533 nan 8.290 nan 0.000 0.544 231 P HA 0.049 nan 4.420 nan 0.000 0.223 231 P C 1.264 178.437 177.300 -0.212 0.000 1.151 231 P CA 1.673 64.705 63.100 -0.113 0.000 0.787 231 P CB 0.038 31.676 31.700 -0.103 0.000 0.788 232 D N -2.369 117.939 120.400 -0.153 0.000 2.340 232 D HA -0.101 4.537 4.640 -0.004 0.000 0.220 232 D C -0.212 176.064 176.300 -0.040 0.000 1.039 232 D CA -0.138 53.781 54.000 -0.135 0.000 0.866 232 D CB -1.485 39.274 40.800 -0.069 0.000 0.913 232 D HN 0.312 nan 8.370 nan 0.000 0.523 233 H N 0.207 119.275 119.070 -0.004 0.000 2.680 233 H HA -0.151 4.402 4.556 -0.004 0.000 0.328 233 H C -0.575 174.760 175.328 0.013 0.000 1.139 233 H CA -0.078 55.988 56.048 0.029 0.000 1.124 233 H CB -1.866 27.946 29.762 0.083 0.000 1.584 233 H HN 0.363 nan 8.280 nan 0.000 0.410 234 Q N 1.257 121.138 119.800 0.135 0.000 2.313 234 Q HA 0.253 4.590 4.340 -0.004 0.000 0.266 234 Q C -0.055 175.998 176.000 0.089 0.000 0.989 234 Q CA -0.502 55.357 55.803 0.095 0.000 0.890 234 Q CB 0.888 29.694 28.738 0.113 0.000 1.200 234 Q HN 0.221 nan 8.270 nan 0.000 0.396 235 L N 2.699 123.936 121.223 0.024 0.000 2.313 235 L HA 0.085 4.423 4.340 -0.004 0.000 0.282 235 L C 1.285 178.154 176.870 -0.002 0.000 1.092 235 L CA 0.596 55.436 54.840 -0.000 0.000 0.831 235 L CB 0.819 42.836 42.059 -0.070 0.000 1.159 235 L HN 0.879 nan 8.230 nan 0.000 0.442 236 T N -0.850 113.734 114.554 0.050 0.000 3.111 236 T HA 0.322 4.670 4.350 -0.004 0.000 0.236 236 T C 0.461 175.165 174.700 0.007 0.000 0.984 236 T CA -0.167 61.940 62.100 0.012 0.000 1.195 236 T CB 0.392 69.272 68.868 0.018 0.000 0.929 236 T HN 0.383 nan 8.240 nan 0.000 0.431 237 E N 0.313 120.587 120.200 0.124 0.000 2.393 237 E HA 0.597 4.945 4.350 -0.004 0.000 0.273 237 E C -1.695 175.050 176.600 0.242 0.000 0.918 237 E CA -0.801 55.695 56.400 0.159 0.000 0.773 237 E CB 3.033 32.839 29.700 0.178 0.000 1.275 237 E HN 0.090 nan 8.360 nan 0.000 0.451 238 V N 2.179 122.198 119.914 0.175 0.000 2.275 238 V HA 0.408 4.525 4.120 -0.004 0.000 0.272 238 V C 0.909 177.114 176.094 0.185 0.000 1.028 238 V CA 0.759 63.136 62.300 0.127 0.000 0.810 238 V CB 0.122 31.993 31.823 0.081 0.000 1.043 238 V HN 0.982 nan 8.190 nan 0.000 0.453 239 G N 5.470 114.411 108.800 0.235 0.000 2.574 239 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.301 239 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.301 239 G C 0.641 175.813 174.900 0.455 0.000 1.166 239 G CA 0.588 45.885 45.100 0.328 0.000 0.971 239 G HN 1.277 nan 8.290 nan 0.000 0.542 240 T N -1.782 112.942 114.554 0.282 0.000 3.313 240 T HA 0.737 5.085 4.350 -0.004 0.000 0.263 240 T C 0.151 174.951 174.700 0.167 0.000 0.983 240 T CA 0.257 62.510 62.100 0.255 0.000 0.963 240 T CB -0.069 69.003 68.868 0.340 0.000 1.141 240 T HN 0.587 nan 8.240 nan 0.000 0.526 241 M N 1.295 120.978 119.600 0.139 0.000 2.572 241 M HA 0.464 4.941 4.480 -0.004 0.000 0.299 241 M C -0.628 175.720 176.300 0.081 0.000 1.205 241 M CA -0.921 54.434 55.300 0.091 0.000 0.876 241 M CB 2.049 34.691 32.600 0.070 0.000 1.728 241 M HN -0.002 nan 8.290 nan 0.000 0.458 242 N N 1.410 120.149 118.700 0.066 0.000 2.503 242 N HA 0.438 5.176 4.740 -0.004 0.000 0.267 242 N C -1.248 174.271 175.510 0.015 0.000 1.214 242 N CA -0.077 52.980 53.050 0.013 0.000 0.959 242 N CB 1.458 39.949 38.487 0.008 0.000 1.142 242 N HN 0.597 nan 8.380 nan 0.000 0.455 243 I N 1.116 121.608 120.570 -0.130 0.000 2.460 243 I HA 0.427 4.595 4.170 -0.004 0.000 0.298 243 I C -1.253 174.606 176.117 -0.429 0.000 0.989 243 I CA -0.628 60.572 61.300 -0.166 0.000 1.173 243 I CB 0.658 38.574 38.000 -0.139 0.000 1.338 243 I HN 0.260 nan 8.210 nan 0.000 0.456 244 F N 5.525 125.159 119.950 -0.525 0.000 2.565 244 F HA 0.589 5.114 4.527 -0.004 0.000 0.313 244 F C -0.642 174.770 175.800 -0.647 0.000 1.091 244 F CA -0.615 56.958 58.000 -0.711 0.000 0.915 244 F CB 2.189 40.396 39.000 -1.322 0.000 1.208 244 F HN -0.014 nan 8.300 nan 0.000 0.453 245 V N 3.115 122.831 119.914 -0.331 0.000 2.531 245 V HA 0.281 4.399 4.120 -0.004 0.000 0.301 245 V C -1.552 174.442 176.094 -0.167 0.000 1.034 245 V CA -0.964 61.121 62.300 -0.359 0.000 0.865 245 V CB 1.815 33.156 31.823 -0.803 0.000 0.995 245 V HN 0.545 nan 8.190 nan 0.000 0.424 246 Y N 7.252 127.508 120.300 -0.074 0.000 2.369 246 Y HA 0.735 5.283 4.550 -0.004 0.000 0.337 246 Y C -0.885 175.111 175.900 0.160 0.000 0.961 246 Y CA -1.528 56.605 58.100 0.054 0.000 1.186 246 Y CB 1.006 39.545 38.460 0.132 0.000 1.139 246 Y HN 0.780 nan 8.280 nan 0.000 0.494 247 W N 2.711 123.949 121.300 -0.102 0.000 2.961 247 W HA 0.643 5.300 4.660 -0.003 0.000 0.368 247 W C -1.849 174.587 176.519 -0.139 0.000 1.213 247 W CA -1.774 55.485 57.345 -0.143 0.000 1.173 247 W CB 0.287 29.742 29.460 -0.009 0.000 1.487 247 W HN 0.236 nan 8.180 nan 0.000 0.585 248 T N 2.424 116.989 114.554 0.018 0.000 2.738 248 T HA 0.208 4.556 4.350 -0.004 0.000 0.298 248 T C -0.304 174.204 174.700 -0.321 0.000 0.962 248 T CA 0.092 62.129 62.100 -0.104 0.000 0.972 248 T CB -0.160 68.653 68.868 -0.091 0.000 0.928 248 T HN 0.451 nan 8.240 nan 0.000 0.474 249 H N 2.028 120.809 119.070 -0.483 0.000 2.703 249 H HA 0.107 4.661 4.556 -0.004 0.000 0.377 249 H C 1.428 176.501 175.328 -0.425 0.000 1.392 249 H CA 0.010 55.655 56.048 -0.672 0.000 1.458 249 H CB 0.699 30.253 29.762 -0.348 0.000 1.529 249 H HN 0.682 nan 8.280 nan 0.000 0.619 250 E N -0.211 119.390 120.200 -0.999 0.000 2.267 250 E HA -0.160 4.188 4.350 -0.004 0.000 0.197 250 E C 0.736 177.095 176.600 -0.401 0.000 0.998 250 E CA 1.249 57.261 56.400 -0.646 0.000 0.830 250 E CB 0.079 29.379 29.700 -0.667 0.000 0.751 250 E HN 0.649 nan 8.360 nan 0.000 0.491 251 D N -0.827 119.358 120.400 -0.359 0.000 2.340 251 D HA 0.026 4.664 4.640 -0.004 0.000 0.220 251 D C 1.266 177.515 176.300 -0.084 0.000 1.039 251 D CA 0.674 54.585 54.000 -0.148 0.000 0.866 251 D CB 0.211 40.980 40.800 -0.052 0.000 0.913 251 D HN 0.187 nan 8.370 nan 0.000 0.523 252 G N -0.559 108.177 108.800 -0.106 0.000 2.179 252 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.260 252 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.260 252 G C 0.122 175.011 174.900 -0.019 0.000 0.977 252 G CA 0.272 45.333 45.100 -0.064 0.000 0.641 252 G HN 0.395 nan 8.290 nan 0.000 0.533 253 V N 1.537 121.461 119.914 0.016 0.000 2.509 253 V HA 0.632 4.750 4.120 -0.004 0.000 0.284 253 V C 0.741 176.885 176.094 0.083 0.000 1.047 253 V CA -0.781 61.559 62.300 0.066 0.000 0.952 253 V CB 1.677 33.561 31.823 0.102 0.000 0.988 253 V HN 0.434 nan 8.190 nan 0.000 0.469 254 L N 5.872 127.154 121.223 0.099 0.000 2.360 254 L HA 0.444 4.782 4.340 -0.004 0.000 0.276 254 L C 0.147 177.151 176.870 0.224 0.000 1.121 254 L CA 0.658 55.555 54.840 0.095 0.000 0.845 254 L CB 0.099 42.200 42.059 0.070 0.000 1.143 254 L HN 0.943 nan 8.230 nan 0.000 0.452 255 E N 3.972 124.323 120.200 0.252 0.000 2.433 255 E HA 0.548 4.896 4.350 -0.004 0.000 0.278 255 E C -1.746 175.114 176.600 0.433 0.000 0.976 255 E CA -1.096 55.532 56.400 0.380 0.000 0.793 255 E CB 1.565 31.465 29.700 0.334 0.000 1.311 255 E HN 0.418 nan 8.360 nan 0.000 0.460 256 L N 2.074 123.562 121.223 0.441 0.000 2.305 256 L HA 0.610 4.948 4.340 -0.004 0.000 0.284 256 L C -1.477 175.562 176.870 0.282 0.000 1.013 256 L CA -0.768 54.310 54.840 0.397 0.000 0.819 256 L CB 1.527 43.879 42.059 0.488 0.000 1.227 256 L HN 0.558 nan 8.230 nan 0.000 0.417 257 V N 4.781 124.753 119.914 0.096 0.000 2.769 257 V HA 0.814 4.932 4.120 -0.004 0.000 0.312 257 V C -0.661 175.269 176.094 -0.274 0.000 1.061 257 V CA 0.012 62.282 62.300 -0.050 0.000 0.931 257 V CB 2.386 34.184 31.823 -0.042 0.000 1.010 257 V HN 0.929 nan 8.190 nan 0.000 0.433 258 T N 6.242 120.580 114.554 -0.359 0.000 2.916 258 T HA 0.604 4.952 4.350 -0.004 0.000 0.305 258 T C -3.033 171.446 174.700 -0.368 0.000 1.119 258 T CA -1.435 60.294 62.100 -0.619 0.000 1.008 258 T CB 2.248 70.395 68.868 -1.202 0.000 1.129 258 T HN 0.544 nan 8.240 nan 0.000 0.480 259 P HA 0.234 nan 4.420 nan 0.000 0.269 259 P C -2.437 174.753 177.300 -0.184 0.000 1.209 259 P CA -0.849 62.128 63.100 -0.205 0.000 0.776 259 P CB 0.091 31.682 31.700 -0.181 0.000 0.876 260 P HA 0.130 nan 4.420 nan 0.000 0.276 260 P C -0.497 176.731 177.300 -0.119 0.000 1.252 260 P CA -0.140 62.894 63.100 -0.110 0.000 0.802 260 P CB 0.733 32.387 31.700 -0.076 0.000 1.035 261 L N 2.322 123.478 121.223 -0.112 0.000 2.384 261 L HA 0.117 4.455 4.340 -0.004 0.000 0.258 261 L C 1.235 178.036 176.870 -0.115 0.000 1.266 261 L CA -0.093 54.671 54.840 -0.126 0.000 1.162 261 L CB -1.126 40.860 42.059 -0.122 0.000 1.375 261 L HN 0.407 nan 8.230 nan 0.000 0.420 262 N N 0.412 119.040 118.700 -0.120 0.000 2.236 262 N HA 0.118 4.856 4.740 -0.004 0.000 0.196 262 N C 1.035 176.471 175.510 -0.123 0.000 1.114 262 N CA 0.511 53.498 53.050 -0.104 0.000 0.859 262 N CB 1.055 39.490 38.487 -0.085 0.000 0.982 262 N HN 0.485 nan 8.380 nan 0.000 0.493 263 G N -0.459 108.246 108.800 -0.158 0.000 2.428 263 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.199 263 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.199 263 G C 0.591 175.364 174.900 -0.211 0.000 1.005 263 G CA 0.133 45.135 45.100 -0.163 0.000 0.671 263 G HN 0.720 nan 8.290 nan 0.000 0.485 264 V N -0.784 118.962 119.914 -0.280 0.000 3.621 264 V HA 0.588 4.706 4.120 -0.004 0.000 0.285 264 V C 0.593 176.528 176.094 -0.265 0.000 1.346 264 V CA -0.335 61.759 62.300 -0.343 0.000 1.104 264 V CB 0.107 31.560 31.823 -0.617 0.000 0.913 264 V HN 0.269 nan 8.190 nan 0.000 0.432 265 I N 1.756 122.193 120.570 -0.221 0.000 2.377 265 I HA 0.456 4.624 4.170 -0.004 0.000 0.293 265 I C -0.339 175.672 176.117 -0.177 0.000 0.987 265 I CA -0.967 60.223 61.300 -0.183 0.000 1.185 265 I CB 1.806 39.703 38.000 -0.171 0.000 1.341 265 I HN 0.166 nan 8.210 nan 0.000 0.455 266 L N 8.748 129.885 121.223 -0.143 0.000 2.313 266 L HA 0.349 4.687 4.340 -0.004 0.000 0.282 266 L C -1.832 174.968 176.870 -0.115 0.000 1.092 266 L CA -1.272 53.491 54.840 -0.129 0.000 0.831 266 L CB 0.877 42.896 42.059 -0.067 0.000 1.159 266 L HN 0.351 nan 8.230 nan 0.000 0.442 267 P HA 0.077 nan 4.420 nan 0.000 0.259 267 P C 0.098 177.352 177.300 -0.077 0.000 1.635 267 P CA -0.146 62.887 63.100 -0.111 0.000 1.199 267 P CB 0.076 31.697 31.700 -0.131 0.000 1.850 268 G N 1.937 110.707 108.800 -0.049 0.000 2.491 268 G HA2 0.153 4.111 3.960 -0.004 0.000 0.242 268 G HA3 0.153 4.111 3.960 -0.004 0.000 0.242 268 G C 1.183 176.069 174.900 -0.023 0.000 1.266 268 G CA -0.566 44.522 45.100 -0.019 0.000 0.844 268 G HN 0.191 nan 8.290 nan 0.000 0.571 269 V N 2.372 122.275 119.914 -0.017 0.000 2.379 269 V HA -0.142 3.976 4.120 -0.004 0.000 0.245 269 V C 2.911 178.995 176.094 -0.017 0.000 1.044 269 V CA 1.344 63.620 62.300 -0.039 0.000 1.036 269 V CB -0.434 31.379 31.823 -0.018 0.000 0.664 269 V HN 0.532 nan 8.190 nan 0.000 0.453 270 V N 0.319 120.252 119.914 0.033 0.000 2.427 270 V HA -0.227 3.891 4.120 -0.004 0.000 0.248 270 V C 2.554 178.618 176.094 -0.050 0.000 1.051 270 V CA 2.199 64.494 62.300 -0.008 0.000 1.048 270 V CB -0.847 30.955 31.823 -0.036 0.000 0.666 270 V HN 0.515 nan 8.190 nan 0.000 0.456 271 R N 0.224 120.752 120.500 0.047 0.000 2.080 271 R HA -0.272 4.066 4.340 -0.004 0.000 0.236 271 R C 2.406 178.786 176.300 0.132 0.000 1.137 271 R CA 2.304 58.527 56.100 0.205 0.000 0.943 271 R CB -0.289 30.102 30.300 0.152 0.000 0.846 271 R HN 0.463 nan 8.270 nan 0.000 0.431 272 Q N 0.361 120.168 119.800 0.011 0.000 2.119 272 Q HA -0.048 4.290 4.340 -0.004 0.000 0.201 272 Q C 1.938 177.897 176.000 -0.069 0.000 0.972 272 Q CA 2.261 58.049 55.803 -0.026 0.000 0.847 272 Q CB -0.077 28.617 28.738 -0.073 0.000 0.903 272 Q HN 0.322 nan 8.270 nan 0.000 0.433 273 S N -0.098 115.499 115.700 -0.172 0.000 2.382 273 S HA -0.059 4.409 4.470 -0.004 0.000 0.228 273 S C 1.737 176.277 174.600 -0.100 0.000 1.027 273 S CA 1.086 59.121 58.200 -0.275 0.000 0.991 273 S CB -0.223 62.752 63.200 -0.374 0.000 0.823 273 S HN 0.383 nan 8.310 nan 0.000 0.469 274 L N 0.781 121.854 121.223 -0.251 0.000 2.109 274 L HA -0.006 4.332 4.340 -0.004 0.000 0.207 274 L C 2.176 178.957 176.870 -0.149 0.000 1.086 274 L CA 0.880 55.398 54.840 -0.537 0.000 0.760 274 L CB -0.578 40.833 42.059 -1.081 0.000 0.910 274 L HN 0.283 nan 8.230 nan 0.000 0.437 275 L N -0.415 120.829 121.223 0.035 0.000 2.056 275 L HA -0.197 4.141 4.340 -0.004 0.000 0.207 275 L C 2.225 179.138 176.870 0.072 0.000 1.078 275 L CA 1.007 55.926 54.840 0.132 0.000 0.749 275 L CB -0.540 41.604 42.059 0.142 0.000 0.901 275 L HN 0.259 nan 8.230 nan 0.000 0.433 276 D N -0.377 120.069 120.400 0.078 0.000 2.117 276 D HA -0.208 4.430 4.640 -0.004 0.000 0.198 276 D C 2.173 178.494 176.300 0.035 0.000 0.982 276 D CA 1.248 55.320 54.000 0.121 0.000 0.828 276 D CB -0.055 40.929 40.800 0.307 0.000 0.967 276 D HN 0.248 nan 8.370 nan 0.000 0.464 277 M N 0.442 120.042 119.600 -0.000 0.000 2.099 277 M HA -0.119 4.359 4.480 -0.004 0.000 0.262 277 M C 2.040 177.821 176.300 -0.866 0.000 1.067 277 M CA 1.468 56.574 55.300 -0.323 0.000 1.124 277 M CB 0.077 32.572 32.600 -0.175 0.000 1.353 277 M HN -0.004 nan 8.290 nan 0.000 0.410 278 A N -0.467 122.043 122.820 -0.517 0.000 1.972 278 A HA -0.183 4.135 4.320 -0.004 0.000 0.219 278 A C 1.998 179.411 177.584 -0.285 0.000 1.169 278 A CA 1.292 53.069 52.037 -0.433 0.000 0.635 278 A CB -0.646 18.458 19.000 0.173 0.000 0.810 278 A HN 0.556 nan 8.150 nan 0.000 0.446 279 Q N -0.618 119.094 119.800 -0.147 0.000 2.172 279 Q HA -0.084 4.254 4.340 -0.004 0.000 0.200 279 Q C 2.042 178.002 176.000 -0.066 0.000 0.964 279 Q CA 1.825 57.589 55.803 -0.065 0.000 0.855 279 Q CB -0.513 28.223 28.738 -0.003 0.000 0.918 279 Q HN 0.661 nan 8.270 nan 0.000 0.444 280 T N -0.089 114.395 114.554 -0.116 0.000 2.867 280 T HA -0.120 4.228 4.350 -0.004 0.000 0.268 280 T C 1.214 175.959 174.700 0.075 0.000 1.057 280 T CA 0.762 62.836 62.100 -0.044 0.000 1.136 280 T CB -0.141 68.683 68.868 -0.072 0.000 0.874 280 T HN 0.346 nan 8.240 nan 0.000 0.466 281 W N 0.928 122.183 121.300 -0.074 0.000 2.409 281 W HA 0.264 4.922 4.660 -0.003 0.000 0.299 281 W C 2.110 178.540 176.519 -0.149 0.000 1.203 281 W CA 0.647 57.918 57.345 -0.123 0.000 1.298 281 W CB -1.335 28.007 29.460 -0.196 0.000 1.127 281 W HN 0.428 nan 8.180 nan 0.000 0.528 282 G N 0.590 109.412 108.800 0.035 0.000 2.225 282 G HA2 -0.360 3.598 3.960 -0.004 0.000 0.267 282 G HA3 -0.360 3.598 3.960 -0.004 0.000 0.267 282 G C 0.854 175.729 174.900 -0.042 0.000 1.024 282 G CA 0.754 45.840 45.100 -0.023 0.000 0.784 282 G HN 0.412 nan 8.290 nan 0.000 0.507 283 E N -1.399 118.717 120.200 -0.139 0.000 2.318 283 E HA 0.321 4.669 4.350 -0.004 0.000 0.193 283 E C 0.819 177.481 176.600 0.104 0.000 0.998 283 E CA 0.860 57.234 56.400 -0.043 0.000 0.859 283 E CB 0.155 29.849 29.700 -0.010 0.000 0.812 283 E HN 0.832 nan 8.360 nan 0.000 0.492 284 F N -1.906 118.172 119.950 0.213 0.000 2.711 284 F HA 0.484 5.008 4.527 -0.004 0.000 0.313 284 F C -0.553 175.369 175.800 0.203 0.000 1.141 284 F CA -1.720 56.412 58.000 0.219 0.000 0.941 284 F CB 0.877 40.064 39.000 0.311 0.000 1.349 284 F HN -0.433 nan 8.300 nan 0.000 0.464 285 R N 1.148 121.933 120.500 0.475 0.000 2.438 285 R HA 0.623 4.961 4.340 -0.004 0.000 0.287 285 R C -1.670 174.884 176.300 0.424 0.000 1.077 285 R CA -0.347 55.952 56.100 0.332 0.000 1.034 285 R CB 0.943 31.392 30.300 0.248 0.000 0.993 285 R HN 0.662 nan 8.270 nan 0.000 0.459 286 V N 5.837 125.925 119.914 0.291 0.000 2.407 286 V HA 0.441 4.559 4.120 -0.004 0.000 0.291 286 V C -0.617 175.587 176.094 0.182 0.000 1.018 286 V CA -0.625 61.849 62.300 0.290 0.000 0.842 286 V CB 1.385 33.350 31.823 0.237 0.000 0.996 286 V HN 0.578 nan 8.190 nan 0.000 0.426 287 V N 4.220 124.230 119.914 0.160 0.000 3.007 287 V HA 0.590 4.708 4.120 -0.004 0.000 0.311 287 V C -0.884 175.228 176.094 0.029 0.000 1.120 287 V CA -0.429 61.921 62.300 0.083 0.000 0.980 287 V CB 2.779 34.644 31.823 0.070 0.000 1.033 287 V HN 0.965 nan 8.190 nan 0.000 0.429 288 E N 5.066 125.264 120.200 -0.004 0.000 2.063 288 E HA 0.551 4.899 4.350 -0.004 0.000 0.265 288 E C -0.644 175.929 176.600 -0.045 0.000 0.919 288 E CA -0.400 55.967 56.400 -0.055 0.000 0.756 288 E CB 1.547 31.213 29.700 -0.056 0.000 1.120 288 E HN 0.454 nan 8.360 nan 0.000 0.414 289 R N 1.730 122.195 120.500 -0.058 0.000 2.707 289 R HA 0.296 4.634 4.340 -0.004 0.000 0.272 289 R C -0.872 175.404 176.300 -0.039 0.000 1.011 289 R CA -0.571 55.510 56.100 -0.030 0.000 0.893 289 R CB 1.976 32.273 30.300 -0.006 0.000 1.233 289 R HN 0.343 nan 8.270 nan 0.000 0.464 290 T N 3.834 118.380 114.554 -0.013 0.000 2.902 290 T HA 0.243 4.591 4.350 -0.004 0.000 0.301 290 T C 0.226 174.941 174.700 0.026 0.000 1.012 290 T CA 0.386 62.482 62.100 -0.006 0.000 1.151 290 T CB -0.002 68.874 68.868 0.012 0.000 0.946 290 T HN 0.271 nan 8.240 nan 0.000 0.542 291 I N 3.551 124.119 120.570 -0.004 0.000 2.389 291 I HA 0.349 4.517 4.170 -0.004 0.000 0.288 291 I C 0.780 176.913 176.117 0.027 0.000 0.999 291 I CA -0.836 60.472 61.300 0.015 0.000 1.129 291 I CB 1.826 39.745 38.000 -0.135 0.000 1.288 291 I HN 0.633 nan 8.210 nan 0.000 0.444 292 T N 2.296 116.898 114.554 0.080 0.000 2.952 292 T HA 0.376 4.724 4.350 -0.004 0.000 0.286 292 T C 1.006 175.730 174.700 0.040 0.000 1.024 292 T CA -0.912 61.224 62.100 0.060 0.000 1.029 292 T CB 1.794 70.701 68.868 0.065 0.000 1.094 292 T HN 0.340 nan 8.240 nan 0.000 0.515 293 M N 0.526 120.128 119.600 0.003 0.000 2.213 293 M HA 0.008 4.486 4.480 -0.004 0.000 0.263 293 M C 1.968 178.262 176.300 -0.011 0.000 1.062 293 M CA 1.417 56.653 55.300 -0.107 0.000 1.105 293 M CB -1.090 31.322 32.600 -0.313 0.000 1.385 293 M HN 0.624 nan 8.290 nan 0.000 0.417 294 K N 0.108 120.542 120.400 0.057 0.000 2.097 294 K HA -0.112 4.206 4.320 -0.004 0.000 0.205 294 K C 1.971 178.625 176.600 0.089 0.000 1.050 294 K CA 1.122 57.455 56.287 0.076 0.000 0.938 294 K CB -0.398 32.137 32.500 0.059 0.000 0.718 294 K HN 0.520 nan 8.250 nan 0.000 0.442 295 Q N 0.305 120.179 119.800 0.123 0.000 2.079 295 Q HA -0.105 4.233 4.340 -0.004 0.000 0.200 295 Q C 2.110 178.289 176.000 0.297 0.000 0.974 295 Q CA 0.882 56.803 55.803 0.197 0.000 0.840 295 Q CB -0.085 28.840 28.738 0.313 0.000 0.898 295 Q HN 0.093 nan 8.270 nan 0.000 0.430 296 L N 0.319 121.700 121.223 0.263 0.000 2.056 296 L HA -0.132 4.206 4.340 -0.004 0.000 0.207 296 L C 1.889 178.855 176.870 0.160 0.000 1.078 296 L CA 1.437 56.424 54.840 0.245 0.000 0.749 296 L CB -0.259 41.834 42.059 0.057 0.000 0.901 296 L HN 0.192 nan 8.230 nan 0.000 0.433 297 L N -0.912 120.371 121.223 0.100 0.000 2.046 297 L HA -0.200 4.138 4.340 -0.004 0.000 0.208 297 L C 2.795 179.718 176.870 0.088 0.000 1.077 297 L CA 1.273 56.168 54.840 0.092 0.000 0.747 297 L CB -0.420 41.699 42.059 0.101 0.000 0.896 297 L HN 0.227 nan 8.230 nan 0.000 0.432 298 R N -0.561 119.987 120.500 0.080 0.000 2.090 298 R HA -0.100 4.238 4.340 -0.004 0.000 0.228 298 R C 2.297 178.618 176.300 0.036 0.000 1.110 298 R CA 1.189 57.315 56.100 0.043 0.000 0.973 298 R CB -0.190 30.118 30.300 0.013 0.000 0.869 298 R HN 0.354 nan 8.270 nan 0.000 0.440 299 A N 0.689 123.555 122.820 0.076 0.000 1.929 299 A HA -0.079 4.239 4.320 -0.004 0.000 0.216 299 A C 2.081 179.729 177.584 0.108 0.000 1.176 299 A CA 0.833 52.919 52.037 0.082 0.000 0.628 299 A CB -0.311 18.819 19.000 0.218 0.000 0.816 299 A HN 0.202 nan 8.150 nan 0.000 0.444 300 L N -0.010 121.287 121.223 0.123 0.000 2.027 300 L HA -0.208 4.130 4.340 -0.004 0.000 0.206 300 L C 2.749 179.668 176.870 0.082 0.000 1.074 300 L CA 1.802 56.706 54.840 0.106 0.000 0.745 300 L CB -0.569 41.552 42.059 0.103 0.000 0.898 300 L HN 0.702 nan 8.230 nan 0.000 0.433 301 E N 0.070 120.311 120.200 0.067 0.000 2.274 301 E HA -0.220 4.128 4.350 -0.004 0.000 0.194 301 E C 1.365 177.986 176.600 0.035 0.000 0.996 301 E CA 1.017 57.448 56.400 0.051 0.000 0.840 301 E CB -0.154 29.573 29.700 0.046 0.000 0.772 301 E HN 0.553 nan 8.360 nan 0.000 0.491 302 E N 0.266 120.482 120.200 0.026 0.000 2.479 302 E HA 0.102 4.450 4.350 -0.004 0.000 0.193 302 E C 0.660 177.267 176.600 0.011 0.000 1.049 302 E CA 0.198 56.602 56.400 0.006 0.000 0.870 302 E CB 0.475 30.163 29.700 -0.020 0.000 0.944 302 E HN 0.483 nan 8.360 nan 0.000 0.492 303 G N 2.070 110.891 108.800 0.034 0.000 2.198 303 G HA2 -0.365 3.593 3.960 -0.004 0.000 0.260 303 G HA3 -0.365 3.593 3.960 -0.004 0.000 0.260 303 G C 0.800 175.720 174.900 0.033 0.000 1.025 303 G CA 0.616 45.740 45.100 0.040 0.000 0.769 303 G HN 0.270 nan 8.290 nan 0.000 0.507 304 R N -1.152 119.370 120.500 0.037 0.000 2.246 304 R HA 0.245 4.583 4.340 -0.004 0.000 0.199 304 R C 1.117 177.483 176.300 0.110 0.000 0.984 304 R CA 0.451 56.567 56.100 0.027 0.000 1.015 304 R CB 0.465 30.740 30.300 -0.043 0.000 0.930 304 R HN 0.349 nan 8.270 nan 0.000 0.475 305 V N 1.558 121.571 119.914 0.164 0.000 2.488 305 V HA 0.098 4.216 4.120 -0.004 0.000 0.277 305 V C 0.958 177.120 176.094 0.113 0.000 1.046 305 V CA 0.193 62.617 62.300 0.208 0.000 0.986 305 V CB 1.449 33.391 31.823 0.197 0.000 0.989 305 V HN 0.240 nan 8.190 nan 0.000 0.475 306 R N 2.396 122.951 120.500 0.092 0.000 2.084 306 R HA 0.324 4.662 4.340 -0.004 0.000 0.209 306 R C 0.010 176.399 176.300 0.149 0.000 1.173 306 R CA 0.302 56.441 56.100 0.064 0.000 1.053 306 R CB 0.458 30.709 30.300 -0.081 0.000 0.948 306 R HN 0.718 nan 8.270 nan 0.000 0.460 307 E N 0.119 120.466 120.200 0.246 0.000 2.331 307 E HA 0.412 4.760 4.350 -0.004 0.000 0.275 307 E C -1.684 175.112 176.600 0.326 0.000 0.895 307 E CA -0.609 55.971 56.400 0.299 0.000 0.753 307 E CB 3.420 33.345 29.700 0.375 0.000 1.216 307 E HN -0.190 nan 8.360 nan 0.000 0.434 308 V N 3.286 123.376 119.914 0.294 0.000 2.638 308 V HA 0.645 4.763 4.120 -0.004 0.000 0.306 308 V C -1.123 175.195 176.094 0.372 0.000 1.052 308 V CA -0.764 61.658 62.300 0.202 0.000 0.885 308 V CB 0.800 32.651 31.823 0.046 0.000 0.999 308 V HN 0.634 nan 8.190 nan 0.000 0.424 309 F N 1.628 121.637 119.950 0.099 0.000 2.668 309 F HA 0.941 5.466 4.527 -0.003 0.000 0.309 309 F C 0.081 175.967 175.800 0.143 0.000 1.117 309 F CA -1.043 57.023 58.000 0.110 0.000 0.951 309 F CB 1.317 40.375 39.000 0.097 0.000 1.323 309 F HN 0.632 nan 8.300 nan 0.000 0.451 310 G N 0.140 109.129 108.800 0.316 0.000 2.410 310 G HA2 0.578 4.536 3.960 -0.004 0.000 0.330 310 G HA3 0.578 4.536 3.960 -0.004 0.000 0.330 310 G C -1.363 173.680 174.900 0.239 0.000 1.142 310 G CA -0.501 44.719 45.100 0.201 0.000 0.902 310 G HN 1.185 nan 8.290 nan 0.000 0.491 311 S N -0.505 115.301 115.700 0.178 0.000 2.541 311 S HA 0.922 5.390 4.470 -0.004 0.000 0.280 311 S C -0.275 174.358 174.600 0.056 0.000 1.112 311 S CA -0.074 58.195 58.200 0.115 0.000 0.925 311 S CB 2.064 65.338 63.200 0.123 0.000 1.067 311 S HN 2.021 nan 8.310 nan 0.000 0.479 312 G N 0.691 109.489 108.800 -0.004 0.000 2.387 312 G HA2 0.423 4.381 3.960 -0.004 0.000 0.294 312 G HA3 0.423 4.381 3.960 -0.004 0.000 0.294 312 G C 0.122 175.007 174.900 -0.025 0.000 1.509 312 G CA -0.107 44.990 45.100 -0.004 0.000 0.806 312 G HN 0.592 nan 8.290 nan 0.000 0.546 313 T N 0.995 115.572 114.554 0.039 0.000 2.720 313 T HA -0.069 4.278 4.350 -0.004 0.000 0.268 313 T C 2.774 177.504 174.700 0.050 0.000 1.037 313 T CA 2.799 64.954 62.100 0.092 0.000 1.144 313 T CB -0.349 68.646 68.868 0.211 0.000 0.864 313 T HN 1.006 nan 8.240 nan 0.000 0.444 314 A N -0.099 122.693 122.820 -0.047 0.000 1.902 314 A HA -0.112 4.206 4.320 -0.004 0.000 0.217 314 A C 2.669 180.008 177.584 -0.408 0.000 1.181 314 A CA 1.688 53.588 52.037 -0.229 0.000 0.623 314 A CB -1.130 17.565 19.000 -0.508 0.000 0.818 314 A HN 0.631 nan 8.150 nan 0.000 0.443 315 C N -3.421 115.526 119.300 -0.589 0.000 2.700 315 C HA 0.343 4.801 4.460 -0.004 0.000 0.297 315 C C 1.673 176.443 174.990 -0.367 0.000 1.293 315 C CA 1.247 59.695 59.018 -0.950 0.000 1.756 315 C CB -0.002 27.035 27.740 -1.172 0.000 2.210 315 C HN 0.760 nan 8.230 nan 0.000 0.553 316 Q N -0.346 119.345 119.800 -0.181 0.000 3.222 316 Q HA -0.248 4.090 4.340 -0.004 0.000 0.210 316 Q C -0.154 175.822 176.000 -0.040 0.000 2.766 316 Q CA 2.481 58.237 55.803 -0.078 0.000 0.323 316 Q CB -1.181 27.546 28.738 -0.018 0.000 0.469 316 Q HN 0.952 nan 8.270 nan 0.000 0.462 317 V N -1.846 118.093 119.914 0.043 0.000 2.524 317 V HA 0.702 4.820 4.120 -0.004 0.000 0.297 317 V C -0.678 175.538 176.094 0.203 0.000 1.035 317 V CA -0.440 61.915 62.300 0.092 0.000 0.867 317 V CB 1.560 33.352 31.823 -0.051 0.000 1.004 317 V HN 0.582 nan 8.190 nan 0.000 0.426 318 C N 7.770 127.215 119.300 0.242 0.000 2.271 318 C HA 0.744 5.202 4.460 -0.004 0.000 0.323 318 C C -2.356 172.811 174.990 0.295 0.000 1.245 318 C CA -1.512 57.698 59.018 0.320 0.000 1.548 318 C CB 1.003 28.863 27.740 0.201 0.000 2.214 318 C HN 0.865 nan 8.230 nan 0.000 0.477 319 P HA 0.267 nan 4.420 nan 0.000 0.272 319 P C -1.079 176.347 177.300 0.209 0.000 1.223 319 P CA -0.032 63.175 63.100 0.179 0.000 0.784 319 P CB 0.625 32.361 31.700 0.059 0.000 0.923 320 V N 3.487 123.514 119.914 0.188 0.000 2.487 320 V HA 0.216 4.334 4.120 -0.004 0.000 0.298 320 V C 1.037 177.205 176.094 0.123 0.000 1.028 320 V CA -0.221 62.166 62.300 0.145 0.000 0.860 320 V CB 1.209 33.084 31.823 0.087 0.000 0.991 320 V HN 0.774 nan 8.190 nan 0.000 0.427 321 H N 3.867 122.941 119.070 0.007 0.000 2.885 321 H HA 0.383 4.937 4.556 -0.004 0.000 0.260 321 H C 0.527 175.809 175.328 -0.076 0.000 0.985 321 H CA -0.349 55.665 56.048 -0.058 0.000 1.210 321 H CB 1.012 30.768 29.762 -0.009 0.000 1.466 321 H HN 0.520 nan 8.280 nan 0.000 0.493 322 R N 0.466 120.692 120.500 -0.456 0.000 2.626 322 R HA 0.572 4.910 4.340 -0.004 0.000 0.274 322 R C -1.926 174.270 176.300 -0.174 0.000 1.031 322 R CA -0.621 55.293 56.100 -0.310 0.000 0.898 322 R CB 2.114 32.171 30.300 -0.404 0.000 1.222 322 R HN 0.116 nan 8.270 nan 0.000 0.455 323 I N 4.580 125.103 120.570 -0.078 0.000 2.468 323 I HA 0.247 4.415 4.170 -0.004 0.000 0.285 323 I C -1.054 175.078 176.117 0.026 0.000 1.039 323 I CA -0.989 60.290 61.300 -0.034 0.000 1.074 323 I CB 2.020 39.998 38.000 -0.037 0.000 1.228 323 I HN 0.414 nan 8.210 nan 0.000 0.436 324 L N 8.556 129.800 121.223 0.034 0.000 2.268 324 L HA 0.377 4.714 4.340 -0.004 0.000 0.289 324 L C -1.424 175.531 176.870 0.141 0.000 1.064 324 L CA 0.015 54.895 54.840 0.067 0.000 0.824 324 L CB 0.062 42.140 42.059 0.032 0.000 1.202 324 L HN 0.489 nan 8.230 nan 0.000 0.433 325 Y N 4.771 125.066 120.300 -0.008 0.000 2.373 325 Y HA 0.330 4.878 4.550 -0.004 0.000 0.336 325 Y C 0.397 176.299 175.900 0.002 0.000 0.979 325 Y CA -0.974 57.121 58.100 -0.008 0.000 1.080 325 Y CB 1.093 39.555 38.460 0.002 0.000 1.190 325 Y HN 0.658 nan 8.280 nan 0.000 0.446 326 K N 5.589 125.726 120.400 -0.438 0.000 3.077 326 K HA -0.320 3.998 4.320 -0.004 0.000 0.264 326 K C -0.306 176.199 176.600 -0.158 0.000 1.008 326 K CA 1.343 57.400 56.287 -0.383 0.000 0.740 326 K CB -0.936 31.243 32.500 -0.534 0.000 1.273 326 K HN 1.029 nan 8.250 nan 0.000 0.477 327 D N -1.298 119.051 120.400 -0.085 0.000 3.079 327 D HA -0.191 4.447 4.640 -0.004 0.000 0.214 327 D C -0.389 175.906 176.300 -0.008 0.000 1.145 327 D CA 1.450 55.430 54.000 -0.034 0.000 0.958 327 D CB -0.132 40.647 40.800 -0.036 0.000 1.117 327 D HN 0.491 nan 8.370 nan 0.000 0.416 328 R N 0.305 120.809 120.500 0.007 0.000 2.637 328 R HA 0.387 4.725 4.340 -0.004 0.000 0.291 328 R C -0.084 176.257 176.300 0.068 0.000 0.963 328 R CA -0.726 55.397 56.100 0.038 0.000 0.901 328 R CB 1.203 31.531 30.300 0.046 0.000 1.160 328 R HN -0.080 nan 8.270 nan 0.000 0.457 329 N N 3.124 121.862 118.700 0.063 0.000 2.419 329 N HA 0.221 4.959 4.740 -0.004 0.000 0.264 329 N C -0.756 174.807 175.510 0.088 0.000 1.031 329 N CA -0.122 52.968 53.050 0.068 0.000 0.951 329 N CB 1.218 39.740 38.487 0.059 0.000 1.101 329 N HN 0.314 nan 8.380 nan 0.000 0.488 330 L N 2.667 123.942 121.223 0.088 0.000 2.265 330 L HA 0.238 4.576 4.340 -0.004 0.000 0.289 330 L C 0.703 177.627 176.870 0.091 0.000 1.033 330 L CA -0.660 54.238 54.840 0.095 0.000 0.814 330 L CB 0.961 43.067 42.059 0.079 0.000 1.203 330 L HN 0.399 nan 8.230 nan 0.000 0.423 331 H N 5.558 124.653 119.070 0.042 0.000 2.742 331 H HA 0.268 4.822 4.556 -0.003 0.000 0.302 331 H C -0.845 174.519 175.328 0.059 0.000 1.069 331 H CA -0.608 55.470 56.048 0.049 0.000 1.446 331 H CB 1.165 30.964 29.762 0.060 0.000 1.462 331 H HN 0.345 nan 8.280 nan 0.000 0.499 332 I N 8.803 129.111 120.570 -0.437 0.000 2.312 332 I HA 0.144 4.312 4.170 -0.004 0.000 0.290 332 I C -1.845 174.029 176.117 -0.404 0.000 1.008 332 I CA -2.883 58.258 61.300 -0.264 0.000 1.226 332 I CB 1.248 39.181 38.000 -0.111 0.000 1.371 332 I HN 0.541 nan 8.210 nan 0.000 0.468 333 P HA 0.035 nan 4.420 nan 0.000 0.271 333 P C 0.938 178.255 177.300 0.029 0.000 1.535 333 P CA 0.202 63.291 63.100 -0.020 0.000 0.820 333 P CB -0.084 31.678 31.700 0.103 0.000 1.606 334 T N 0.230 114.793 114.554 0.016 0.000 2.635 334 T HA -0.154 4.194 4.350 -0.004 0.000 0.267 334 T C 1.863 176.589 174.700 0.044 0.000 1.040 334 T CA 1.499 63.636 62.100 0.061 0.000 1.156 334 T CB -0.339 68.579 68.868 0.083 0.000 0.863 334 T HN 0.083 nan 8.240 nan 0.000 0.430 335 M N 1.632 121.252 119.600 0.034 0.000 2.175 335 M HA -0.015 4.463 4.480 -0.004 0.000 0.264 335 M C 2.297 178.612 176.300 0.026 0.000 1.063 335 M CA 1.182 56.492 55.300 0.016 0.000 1.119 335 M CB -1.117 31.486 32.600 0.005 0.000 1.377 335 M HN 0.421 nan 8.290 nan 0.000 0.415 336 E N -0.659 119.575 120.200 0.057 0.000 2.347 336 E HA -0.100 4.248 4.350 -0.004 0.000 0.196 336 E C 0.675 177.301 176.600 0.043 0.000 1.008 336 E CA 0.638 57.071 56.400 0.056 0.000 0.852 336 E CB -0.777 28.974 29.700 0.085 0.000 0.783 336 E HN 0.498 nan 8.360 nan 0.000 0.505 337 N N 0.627 119.354 118.700 0.046 0.000 2.313 337 N HA 0.075 4.813 4.740 -0.004 0.000 0.207 337 N C 0.847 176.376 175.510 0.031 0.000 1.141 337 N CA 0.810 53.888 53.050 0.046 0.000 0.830 337 N CB 1.268 39.796 38.487 0.068 0.000 1.008 337 N HN 0.467 nan 8.380 nan 0.000 0.481 338 G N 0.954 109.760 108.800 0.010 0.000 2.475 338 G HA2 -0.180 3.778 3.960 -0.004 0.000 0.198 338 G HA3 -0.180 3.778 3.960 -0.004 0.000 0.198 338 G C -2.418 172.459 174.900 -0.039 0.000 2.226 338 G CA -0.678 44.413 45.100 -0.015 0.000 1.626 338 G HN 0.238 nan 8.290 nan 0.000 0.534 339 P HA 0.415 nan 4.420 nan 0.000 0.280 339 P C 0.516 177.768 177.300 -0.081 0.000 1.386 339 P CA 0.126 63.194 63.100 -0.054 0.000 0.899 339 P CB 1.250 32.898 31.700 -0.086 0.000 1.098 340 E N 2.268 122.443 120.200 -0.042 0.000 2.086 340 E HA -0.260 4.088 4.350 -0.004 0.000 0.205 340 E C 1.351 177.866 176.600 -0.142 0.000 1.027 340 E CA 1.381 57.745 56.400 -0.060 0.000 0.830 340 E CB -0.146 29.556 29.700 0.004 0.000 0.751 340 E HN 0.257 nan 8.360 nan 0.000 0.456 341 L N 0.626 121.729 121.223 -0.201 0.000 2.072 341 L HA -0.075 4.263 4.340 -0.004 0.000 0.205 341 L C 2.158 178.778 176.870 -0.417 0.000 1.079 341 L CA 1.382 55.969 54.840 -0.421 0.000 0.752 341 L CB -0.293 41.331 42.059 -0.725 0.000 0.906 341 L HN 0.259 nan 8.230 nan 0.000 0.436 342 I N -1.044 119.294 120.570 -0.388 0.000 2.179 342 I HA -0.341 3.827 4.170 -0.004 0.000 0.242 342 I C 2.329 178.346 176.117 -0.167 0.000 1.088 342 I CA 1.391 62.460 61.300 -0.385 0.000 1.357 342 I CB -0.304 37.424 38.000 -0.453 0.000 1.051 342 I HN 0.245 nan 8.210 nan 0.000 0.409 343 L N 0.035 121.167 121.223 -0.152 0.000 2.083 343 L HA -0.197 4.141 4.340 -0.004 0.000 0.209 343 L C 2.742 179.582 176.870 -0.050 0.000 1.083 343 L CA 1.183 55.967 54.840 -0.094 0.000 0.752 343 L CB -0.507 41.494 42.059 -0.096 0.000 0.899 343 L HN 0.214 nan 8.230 nan 0.000 0.433 344 R N -0.193 120.255 120.500 -0.087 0.000 2.073 344 R HA -0.129 4.209 4.340 -0.004 0.000 0.229 344 R C 2.351 178.734 176.300 0.139 0.000 1.120 344 R CA 1.340 57.402 56.100 -0.062 0.000 0.967 344 R CB -0.199 29.965 30.300 -0.226 0.000 0.862 344 R HN 0.216 nan 8.270 nan 0.000 0.436 345 F N 0.690 120.699 119.950 0.099 0.000 2.146 345 F HA -0.214 4.311 4.527 -0.003 0.000 0.298 345 F C 2.875 178.693 175.800 0.030 0.000 1.096 345 F CA 0.985 59.042 58.000 0.096 0.000 1.275 345 F CB -0.108 38.864 39.000 -0.047 0.000 1.008 345 F HN 0.211 nan 8.300 nan 0.000 0.480 346 Q N 1.073 120.983 119.800 0.184 0.000 2.050 346 Q HA -0.270 4.068 4.340 -0.004 0.000 0.202 346 Q C 2.223 178.280 176.000 0.094 0.000 0.980 346 Q CA 1.682 57.543 55.803 0.096 0.000 0.840 346 Q CB -0.142 28.623 28.738 0.046 0.000 0.898 346 Q HN 0.343 nan 8.270 nan 0.000 0.424 347 K N 0.064 120.517 120.400 0.088 0.000 2.025 347 K HA -0.222 4.096 4.320 -0.004 0.000 0.207 347 K C 1.987 178.650 176.600 0.106 0.000 1.049 347 K CA 1.628 57.960 56.287 0.075 0.000 0.933 347 K CB -0.036 32.489 32.500 0.041 0.000 0.714 347 K HN 0.054 nan 8.250 nan 0.000 0.438 348 E N 0.869 121.166 120.200 0.163 0.000 2.072 348 E HA -0.137 4.211 4.350 -0.004 0.000 0.191 348 E C 1.920 178.613 176.600 0.155 0.000 0.985 348 E CA 1.153 57.671 56.400 0.196 0.000 0.801 348 E CB -0.156 29.746 29.700 0.337 0.000 0.750 348 E HN 0.313 nan 8.360 nan 0.000 0.452 349 L N 0.384 121.684 121.223 0.129 0.000 2.093 349 L HA -0.135 4.203 4.340 -0.004 0.000 0.208 349 L C 2.671 179.505 176.870 -0.059 0.000 1.085 349 L CA 1.486 56.331 54.840 0.008 0.000 0.755 349 L CB -0.415 41.591 42.059 -0.088 0.000 0.904 349 L HN 0.151 nan 8.230 nan 0.000 0.435 350 K N 0.495 120.916 120.400 0.035 0.000 2.057 350 K HA -0.215 4.103 4.320 -0.004 0.000 0.207 350 K C 1.870 178.578 176.600 0.180 0.000 1.049 350 K CA 1.630 58.001 56.287 0.139 0.000 0.931 350 K CB 0.019 32.601 32.500 0.136 0.000 0.714 350 K HN 0.342 nan 8.250 nan 0.000 0.440 351 E N 0.304 120.574 120.200 0.118 0.000 2.150 351 E HA -0.150 4.198 4.350 -0.004 0.000 0.193 351 E C 2.040 178.705 176.600 0.109 0.000 0.985 351 E CA 1.130 57.601 56.400 0.117 0.000 0.814 351 E CB -0.009 29.749 29.700 0.096 0.000 0.752 351 E HN 0.371 nan 8.360 nan 0.000 0.466 352 I N 0.857 121.478 120.570 0.084 0.000 2.277 352 I HA -0.249 3.919 4.170 -0.004 0.000 0.243 352 I C 2.378 178.512 176.117 0.029 0.000 1.094 352 I CA 1.042 62.403 61.300 0.102 0.000 1.393 352 I CB -0.119 37.964 38.000 0.138 0.000 1.078 352 I HN 0.043 nan 8.210 nan 0.000 0.417 353 Q N -0.166 119.520 119.800 -0.190 0.000 2.124 353 Q HA -0.191 4.147 4.340 -0.004 0.000 0.202 353 Q C 1.227 176.886 176.000 -0.568 0.000 0.977 353 Q CA 1.619 57.043 55.803 -0.631 0.000 0.850 353 Q CB -0.053 27.746 28.738 -1.564 0.000 0.901 353 Q HN 0.555 nan 8.270 nan 0.000 0.429 354 Y N -0.960 119.276 120.300 -0.106 0.000 2.493 354 Y HA 0.249 4.797 4.550 -0.003 0.000 0.275 354 Y C 1.317 177.251 175.900 0.056 0.000 1.183 354 Y CA 0.203 58.318 58.100 0.024 0.000 1.258 354 Y CB 0.612 39.092 38.460 0.034 0.000 1.108 354 Y HN 0.176 nan 8.280 nan 0.000 0.521 355 G N 0.471 109.352 108.800 0.135 0.000 2.166 355 G HA2 -0.341 3.617 3.960 -0.004 0.000 0.260 355 G HA3 -0.341 3.617 3.960 -0.004 0.000 0.260 355 G C 1.018 175.987 174.900 0.116 0.000 0.986 355 G CA 0.806 45.981 45.100 0.125 0.000 0.683 355 G HN 0.538 nan 8.290 nan 0.000 0.527 356 I N -0.705 119.939 120.570 0.123 0.000 2.439 356 I HA 0.070 4.238 4.170 -0.004 0.000 0.251 356 I C 1.674 177.841 176.117 0.083 0.000 1.139 356 I CA 0.959 62.316 61.300 0.096 0.000 1.438 356 I CB 0.055 38.110 38.000 0.093 0.000 1.085 356 I HN 0.189 nan 8.210 nan 0.000 0.427 357 R N 1.063 121.621 120.500 0.097 0.000 2.439 357 R HA 0.584 4.922 4.340 -0.004 0.000 0.310 357 R C -0.692 175.677 176.300 0.114 0.000 0.955 357 R CA -0.544 55.613 56.100 0.095 0.000 0.853 357 R CB 1.492 31.856 30.300 0.106 0.000 1.171 357 R HN 0.061 nan 8.270 nan 0.000 0.449 358 A N 3.541 126.413 122.820 0.087 0.000 2.425 358 A HA 0.261 4.579 4.320 -0.004 0.000 0.249 358 A C -0.769 176.877 177.584 0.102 0.000 1.084 358 A CA 0.282 52.371 52.037 0.087 0.000 0.781 358 A CB 0.373 19.397 19.000 0.040 0.000 1.019 358 A HN 0.793 nan 8.150 nan 0.000 0.490 359 H N 0.581 119.674 119.070 0.038 0.000 3.085 359 H HA 0.125 4.679 4.556 -0.004 0.000 0.356 359 H C 0.616 175.985 175.328 0.069 0.000 1.178 359 H CA 0.238 56.283 56.048 -0.005 0.000 1.214 359 H CB 1.627 31.375 29.762 -0.023 0.000 1.881 359 H HN 0.924 nan 8.280 nan 0.000 0.538 360 E N 1.786 122.009 120.200 0.039 0.000 2.338 360 E HA -0.123 4.225 4.350 -0.004 0.000 0.197 360 E C 0.642 177.524 176.600 0.469 0.000 1.007 360 E CA 0.662 57.164 56.400 0.169 0.000 0.849 360 E CB 0.089 29.784 29.700 -0.009 0.000 0.774 360 E HN 0.417 nan 8.360 nan 0.000 0.506 361 W N 1.012 122.578 121.300 0.442 0.000 2.425 361 W HA 0.099 4.758 4.660 -0.003 0.000 0.277 361 W C 0.585 177.268 176.519 0.273 0.000 1.231 361 W CA 0.114 57.611 57.345 0.253 0.000 1.248 361 W CB -0.259 29.179 29.460 -0.037 0.000 1.117 361 W HN 0.116 nan 8.180 nan 0.000 0.568 362 M N -0.023 119.895 119.600 0.529 0.000 2.216 362 M HA 0.156 4.634 4.480 -0.004 0.000 0.356 362 M C -0.816 175.741 176.300 0.427 0.000 1.205 362 M CA -1.161 54.378 55.300 0.399 0.000 1.122 362 M CB 0.029 32.815 32.600 0.309 0.000 1.571 362 M HN -0.182 nan 8.290 nan 0.000 0.464 363 F N 5.861 125.879 119.950 0.114 0.000 2.375 363 F HA 0.582 5.107 4.527 -0.003 0.000 0.361 363 F C -2.388 173.440 175.800 0.047 0.000 1.117 363 F CA -2.414 55.613 58.000 0.045 0.000 1.037 363 F CB 1.311 40.118 39.000 -0.322 0.000 1.192 363 F HN 0.348 nan 8.300 nan 0.000 0.452 364 P HA 0.183 nan 4.420 nan 0.000 0.276 364 P C -0.674 176.354 177.300 -0.454 0.000 1.230 364 P CA -0.058 62.864 63.100 -0.296 0.000 0.776 364 P CB 1.247 32.825 31.700 -0.203 0.000 0.888 365 V N 0.000 119.802 119.914 -0.187 0.000 2.409 365 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 365 V CA 0.000 62.232 62.300 -0.114 0.000 1.235 365 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556