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 1h46_1_X DATA FIRST_RESID 2 DATA SEQUENCE QAGTNTAENH PQLQSQQCTT SGGCKPLSTK VVLDSNWRWV HSTSGYTNcY DATA SEQUENCE TGNEWDTSLc PDGKTcAANc ALDGADYSGT YGITSTGTAL TLKFVTGSNV DATA SEQUENCE GSRVYLMADD THYQLLKLLN QEFTFDVDMS NLPcGLNGAL YLSAMDADGG DATA SEQUENCE MSKYPGNKAG AKYGTGYcDS QcPKDIKFIN GEANVGNWTE TGSNTGTGSY DATA SEQUENCE GTccSEMDIW EANNDAAAFT PHPcTTTGQT RcSGDDcARN TGLcDGDGcD DATA SEQUENCE FNSFRMGDKT FLGKGMTVDT SKPFTVVTQF LTNDNTSTGT LSEIRRIYIQ DATA SEQUENCE NGKVIQNSVA NIPGVDPVNS ITDNFcAQQK TAFGDTNWFA QKGGLKQMGE DATA SEQUENCE ALGNGMVLAL SIWDDHAANM LWLDSDYPTD KDPSAPGVAR GTcATTSGVP DATA SEQUENCE SDVESQVPNS QVVFSNIKFG DIGSTFSGTS 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.735 176.000 -0.442 0.000 1.003 2 Q CA 0.000 55.610 55.803 -0.321 0.000 1.022 2 Q CB 0.000 28.580 28.738 -0.264 0.000 1.108 3 A N 0.474 123.059 122.820 -0.391 0.000 2.252 3 A HA 0.735 5.055 4.320 -0.001 0.000 0.309 3 A C 0.448 177.772 177.584 -0.434 0.000 1.285 3 A CA 0.370 52.074 52.037 -0.556 0.000 0.900 3 A CB 0.336 19.182 19.000 -0.258 0.000 1.157 3 A HN 0.566 nan 8.150 nan 0.000 0.536 4 G N 0.711 109.188 108.800 -0.538 0.000 2.507 4 G HA2 0.431 4.390 3.960 -0.001 0.000 0.271 4 G HA3 0.431 4.390 3.960 -0.001 0.000 0.271 4 G C 0.693 175.537 174.900 -0.092 0.000 1.189 4 G CA 0.421 45.339 45.100 -0.304 0.000 0.859 4 G HN 1.117 nan 8.290 nan 0.000 0.542 5 T N -1.991 112.539 114.554 -0.039 0.000 3.091 5 T HA 0.113 4.462 4.350 -0.001 0.000 0.277 5 T C 1.186 175.900 174.700 0.022 0.000 0.996 5 T CA -0.369 61.740 62.100 0.015 0.000 0.897 5 T CB 0.143 69.013 68.868 0.004 0.000 1.109 5 T HN 0.290 nan 8.240 nan 0.000 0.534 6 N N 1.933 120.617 118.700 -0.026 0.000 2.331 6 N HA 0.042 4.781 4.740 -0.001 0.000 0.180 6 N C 0.021 175.629 175.510 0.164 0.000 1.019 6 N CA 0.824 53.867 53.050 -0.013 0.000 0.881 6 N CB 0.126 38.439 38.487 -0.290 0.000 0.972 6 N HN 0.428 nan 8.380 nan 0.000 0.435 7 T N 0.305 114.975 114.554 0.194 0.000 2.949 7 T HA 0.535 4.884 4.350 -0.001 0.000 0.300 7 T C -0.500 174.311 174.700 0.186 0.000 0.988 7 T CA -0.812 61.421 62.100 0.222 0.000 0.993 7 T CB 2.207 71.262 68.868 0.312 0.000 0.984 7 T HN 0.168 nan 8.240 nan 0.000 0.442 8 A N 2.590 125.492 122.820 0.137 0.000 2.531 8 A HA 0.376 4.695 4.320 -0.001 0.000 0.236 8 A C 0.393 178.035 177.584 0.096 0.000 1.062 8 A CA 0.020 52.115 52.037 0.097 0.000 0.760 8 A CB 0.006 19.044 19.000 0.062 0.000 0.995 8 A HN 0.732 nan 8.150 nan 0.000 0.501 9 E N 2.158 122.372 120.200 0.023 0.000 2.081 9 E HA 0.273 4.622 4.350 -0.001 0.000 0.276 9 E C -1.139 175.325 176.600 -0.226 0.000 0.950 9 E CA -0.268 56.095 56.400 -0.062 0.000 0.776 9 E CB 0.277 29.838 29.700 -0.231 0.000 1.094 9 E HN 0.523 nan 8.360 nan 0.000 0.402 10 N N 3.837 122.465 118.700 -0.121 0.000 2.518 10 N HA 0.171 4.910 4.740 -0.001 0.000 0.254 10 N C -1.198 174.158 175.510 -0.256 0.000 0.979 10 N CA -0.512 52.422 53.050 -0.193 0.000 0.930 10 N CB 0.752 39.198 38.487 -0.068 0.000 1.152 10 N HN 0.535 nan 8.380 nan 0.000 0.505 11 H N 1.340 120.314 119.070 -0.161 0.000 2.767 11 H HA 0.188 4.744 4.556 -0.001 0.000 0.316 11 H C -1.862 173.273 175.328 -0.322 0.000 1.059 11 H CA -1.339 54.529 56.048 -0.301 0.000 1.461 11 H CB 0.424 30.097 29.762 -0.148 0.000 1.475 11 H HN 0.262 nan 8.280 nan 0.000 0.531 12 P HA -0.065 nan 4.420 nan 0.000 0.266 12 P C -0.440 176.805 177.300 -0.092 0.000 1.195 12 P CA -0.079 62.889 63.100 -0.220 0.000 0.768 12 P CB 0.649 32.191 31.700 -0.262 0.000 0.838 13 Q N 1.760 121.532 119.800 -0.048 0.000 2.293 13 Q HA 0.399 4.738 4.340 -0.001 0.000 0.251 13 Q C -0.600 175.397 176.000 -0.005 0.000 0.930 13 Q CA -0.199 55.595 55.803 -0.014 0.000 0.893 13 Q CB 0.959 29.694 28.738 -0.005 0.000 1.215 13 Q HN 0.310 nan 8.270 nan 0.000 0.425 14 L N 2.178 123.408 121.223 0.011 0.000 2.573 14 L HA 0.214 4.554 4.340 -0.001 0.000 0.260 14 L C -0.581 176.309 176.870 0.034 0.000 0.997 14 L CA -0.036 54.819 54.840 0.025 0.000 0.890 14 L CB 1.684 43.763 42.059 0.033 0.000 1.179 14 L HN 0.616 nan 8.230 nan 0.000 0.439 15 Q N 2.079 121.892 119.800 0.022 0.000 2.392 15 Q HA 0.586 4.925 4.340 -0.001 0.000 0.262 15 Q C -0.462 175.544 176.000 0.009 0.000 1.003 15 Q CA 0.259 56.070 55.803 0.013 0.000 0.888 15 Q CB 0.864 29.600 28.738 -0.003 0.000 1.260 15 Q HN 0.804 nan 8.270 nan 0.000 0.435 16 S N 2.224 117.919 115.700 -0.007 0.000 2.704 16 S HA 0.561 5.030 4.470 -0.001 0.000 0.296 16 S C -1.146 173.334 174.600 -0.200 0.000 1.138 16 S CA -1.013 57.142 58.200 -0.074 0.000 0.875 16 S CB 1.763 64.990 63.200 0.046 0.000 1.151 16 S HN 0.692 nan 8.310 nan 0.000 0.500 17 Q N 0.147 119.711 119.800 -0.394 0.000 2.353 17 Q HA 0.507 4.846 4.340 -0.001 0.000 0.268 17 Q C -1.384 174.205 176.000 -0.685 0.000 1.045 17 Q CA -0.503 55.063 55.803 -0.396 0.000 0.811 17 Q CB 2.477 31.061 28.738 -0.256 0.000 1.305 17 Q HN 0.698 nan 8.270 nan 0.000 0.447 18 Q N 1.072 120.607 119.800 -0.442 0.000 2.282 18 Q HA 0.534 4.873 4.340 -0.001 0.000 0.260 18 Q C -1.526 174.369 176.000 -0.174 0.000 0.964 18 Q CA -0.391 55.198 55.803 -0.357 0.000 0.880 18 Q CB 1.220 29.892 28.738 -0.110 0.000 1.286 18 Q HN 0.714 nan 8.270 nan 0.000 0.445 19 C N 2.421 121.654 119.300 -0.111 0.000 2.498 19 C HA 0.813 5.272 4.460 -0.001 0.000 0.316 19 C C -0.283 174.698 174.990 -0.014 0.000 1.209 19 C CA -0.687 58.292 59.018 -0.064 0.000 1.518 19 C CB 1.166 28.866 27.740 -0.067 0.000 2.147 19 C HN 0.914 nan 8.230 nan 0.000 0.483 20 T N -1.306 113.238 114.554 -0.017 0.000 2.916 20 T HA 0.396 4.745 4.350 -0.001 0.000 0.292 20 T C 0.715 175.405 174.700 -0.018 0.000 1.055 20 T CA -0.335 61.762 62.100 -0.004 0.000 1.009 20 T CB 1.378 70.246 68.868 -0.000 0.000 1.118 20 T HN 0.516 nan 8.240 nan 0.000 0.497 21 T N 1.728 116.273 114.554 -0.015 0.000 2.684 21 T HA -0.160 4.189 4.350 -0.001 0.000 0.267 21 T C 2.256 176.939 174.700 -0.029 0.000 1.036 21 T CA 2.319 64.403 62.100 -0.027 0.000 1.148 21 T CB -0.631 68.225 68.868 -0.019 0.000 0.863 21 T HN 0.889 nan 8.240 nan 0.000 0.436 22 S N 0.569 116.258 115.700 -0.020 0.000 2.425 22 S HA 0.139 4.608 4.470 -0.001 0.000 0.225 22 S C 2.240 176.828 174.600 -0.021 0.000 1.024 22 S CA 0.838 59.026 58.200 -0.019 0.000 0.951 22 S CB -0.414 62.778 63.200 -0.013 0.000 0.796 22 S HN 0.503 nan 8.310 nan 0.000 0.498 23 G N 0.391 109.179 108.800 -0.020 0.000 2.887 23 G HA2 0.507 4.466 3.960 -0.001 0.000 0.211 23 G HA3 0.507 4.466 3.960 -0.001 0.000 0.211 23 G C 0.912 175.795 174.900 -0.028 0.000 1.152 23 G CA 0.166 45.253 45.100 -0.021 0.000 0.769 23 G HN 1.105 nan 8.290 nan 0.000 0.541 24 G N -0.923 107.857 108.800 -0.033 0.000 2.598 24 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.244 24 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.244 24 G C -0.057 174.815 174.900 -0.048 0.000 1.302 24 G CA -0.057 45.018 45.100 -0.042 0.000 0.903 24 G HN 0.793 nan 8.290 nan 0.000 0.575 25 C N 0.671 119.938 119.300 -0.056 0.000 2.341 25 C HA 0.783 5.242 4.460 -0.001 0.000 0.338 25 C C 0.476 175.423 174.990 -0.072 0.000 1.257 25 C CA -0.495 58.477 59.018 -0.077 0.000 1.883 25 C CB 0.770 28.459 27.740 -0.084 0.000 2.334 25 C HN 0.669 nan 8.230 nan 0.000 0.524 26 K N 3.393 123.741 120.400 -0.085 0.000 2.427 26 K HA 0.480 4.799 4.320 -0.001 0.000 0.252 26 K C -2.776 173.771 176.600 -0.088 0.000 0.931 26 K CA -1.278 54.968 56.287 -0.069 0.000 0.793 26 K CB 2.184 34.655 32.500 -0.048 0.000 1.211 26 K HN 0.397 nan 8.250 nan 0.000 0.426 27 P HA 0.158 nan 4.420 nan 0.000 0.271 27 P C -0.842 176.431 177.300 -0.046 0.000 1.218 27 P CA -0.150 62.910 63.100 -0.066 0.000 0.780 27 P CB 0.741 32.415 31.700 -0.044 0.000 0.901 28 L N 1.578 122.777 121.223 -0.040 0.000 2.346 28 L HA 0.283 4.622 4.340 -0.001 0.000 0.276 28 L C 0.699 177.579 176.870 0.016 0.000 1.006 28 L CA -0.593 54.249 54.840 0.004 0.000 0.817 28 L CB 1.828 43.914 42.059 0.045 0.000 1.272 28 L HN 0.223 nan 8.230 nan 0.000 0.421 29 S N 1.097 116.811 115.700 0.023 0.000 3.697 29 S HA 0.087 4.557 4.470 -0.001 0.000 0.207 29 S C 0.498 175.121 174.600 0.039 0.000 1.459 29 S CA -0.520 57.695 58.200 0.024 0.000 1.122 29 S CB -0.567 62.644 63.200 0.019 0.000 1.311 29 S HN 0.724 nan 8.310 nan 0.000 0.487 30 T N 0.361 114.947 114.554 0.052 0.000 2.788 30 T HA 0.491 4.840 4.350 -0.001 0.000 0.287 30 T C 0.044 174.770 174.700 0.043 0.000 1.007 30 T CA -0.587 61.552 62.100 0.065 0.000 1.005 30 T CB 0.957 69.888 68.868 0.106 0.000 1.012 30 T HN 0.288 nan 8.240 nan 0.000 0.530 31 K N -0.477 119.943 120.400 0.033 0.000 2.399 31 K HA 0.733 5.052 4.320 -0.001 0.000 0.260 31 K C -1.034 175.557 176.600 -0.016 0.000 1.049 31 K CA -1.157 55.134 56.287 0.007 0.000 0.890 31 K CB 2.233 34.745 32.500 0.019 0.000 1.430 31 K HN 0.623 nan 8.250 nan 0.000 0.459 32 V N -2.281 117.604 119.914 -0.049 0.000 2.914 32 V HA 0.799 4.918 4.120 -0.001 0.000 0.314 32 V C -1.056 174.995 176.094 -0.071 0.000 1.084 32 V CA -0.803 61.468 62.300 -0.049 0.000 0.963 32 V CB 1.762 33.566 31.823 -0.032 0.000 1.025 32 V HN 0.486 nan 8.190 nan 0.000 0.432 33 V N 4.407 124.318 119.914 -0.006 0.000 2.638 33 V HA 0.617 4.736 4.120 -0.001 0.000 0.306 33 V C -0.592 175.576 176.094 0.124 0.000 1.052 33 V CA -0.805 61.559 62.300 0.107 0.000 0.885 33 V CB 1.736 33.525 31.823 -0.056 0.000 0.999 33 V HN 1.129 nan 8.190 nan 0.000 0.424 34 L N 5.209 126.546 121.223 0.189 0.000 2.455 34 L HA 0.348 4.687 4.340 -0.001 0.000 0.272 34 L C 0.370 177.206 176.870 -0.057 0.000 1.174 34 L CA 0.536 55.283 54.840 -0.155 0.000 0.869 34 L CB 0.646 42.422 42.059 -0.473 0.000 1.130 34 L HN 0.919 nan 8.230 nan 0.000 0.474 35 D N 1.747 122.043 120.400 -0.174 0.000 2.472 35 D HA -0.017 4.622 4.640 -0.001 0.000 0.237 35 D C 1.220 177.688 176.300 0.279 0.000 1.141 35 D CA 0.881 54.967 54.000 0.144 0.000 0.875 35 D CB 1.047 41.885 40.800 0.064 0.000 1.192 35 D HN 0.709 nan 8.370 nan 0.000 0.450 36 S N 2.666 118.560 115.700 0.324 0.000 2.419 36 S HA -0.234 4.235 4.470 -0.001 0.000 0.233 36 S C 1.631 176.382 174.600 0.253 0.000 1.016 36 S CA 0.882 59.245 58.200 0.272 0.000 0.974 36 S CB -0.317 63.038 63.200 0.257 0.000 0.786 36 S HN 0.574 nan 8.310 nan 0.000 0.492 37 N N 0.503 119.356 118.700 0.255 0.000 2.289 37 N HA 0.018 4.757 4.740 -0.001 0.000 0.184 37 N C 1.075 176.576 175.510 -0.016 0.000 1.016 37 N CA 1.155 54.239 53.050 0.055 0.000 0.872 37 N CB -0.296 38.121 38.487 -0.116 0.000 0.973 37 N HN 0.608 nan 8.380 nan 0.000 0.433 38 W N 1.078 122.375 121.300 -0.005 0.000 2.905 38 W HA 0.135 4.794 4.660 -0.001 0.000 0.251 38 W C 0.252 176.846 176.519 0.125 0.000 1.305 38 W CA -0.212 57.150 57.345 0.028 0.000 1.465 38 W CB 0.118 29.483 29.460 -0.158 0.000 1.122 38 W HN -0.019 nan 8.180 nan 0.000 0.659 39 R N -0.108 120.566 120.500 0.291 0.000 2.560 39 R HA 0.038 4.377 4.340 -0.001 0.000 0.270 39 R C -0.203 176.316 176.300 0.364 0.000 1.074 39 R CA -0.845 55.448 56.100 0.322 0.000 1.140 39 R CB 0.502 30.948 30.300 0.244 0.000 1.073 39 R HN -0.243 nan 8.270 nan 0.000 0.527 40 W N 2.732 124.151 121.300 0.198 0.000 2.295 40 W HA 0.109 4.768 4.660 -0.002 0.000 0.335 40 W C -1.088 175.511 176.519 0.134 0.000 1.351 40 W CA -0.209 57.242 57.345 0.175 0.000 1.273 40 W CB 0.332 29.915 29.460 0.206 0.000 1.214 40 W HN 0.142 nan 8.180 nan 0.000 0.563 41 V N 8.093 128.132 119.914 0.208 0.000 2.444 41 V HA 0.376 4.496 4.120 -0.001 0.000 0.294 41 V C -0.470 175.546 176.094 -0.131 0.000 1.022 41 V CA -0.689 61.569 62.300 -0.070 0.000 0.850 41 V CB 1.057 32.947 31.823 0.111 0.000 0.992 41 V HN 0.615 nan 8.190 nan 0.000 0.426 42 H N 1.122 119.969 119.070 -0.372 0.000 3.008 42 H HA 0.723 5.278 4.556 -0.001 0.000 0.354 42 H C -0.109 175.086 175.328 -0.222 0.000 1.252 42 H CA -0.607 55.252 56.048 -0.314 0.000 1.117 42 H CB 1.010 30.360 29.762 -0.687 0.000 1.857 42 H HN 0.578 nan 8.280 nan 0.000 0.547 43 S N -0.178 115.562 115.700 0.067 0.000 2.552 43 S HA -0.051 4.418 4.470 -0.001 0.000 0.289 43 S C 1.252 175.850 174.600 -0.002 0.000 1.304 43 S CA 0.095 58.310 58.200 0.025 0.000 1.063 43 S CB 0.451 63.694 63.200 0.071 0.000 0.848 43 S HN 0.994 nan 8.310 nan 0.000 0.499 44 T N -0.636 113.864 114.554 -0.090 0.000 2.849 44 T HA -0.146 4.203 4.350 -0.001 0.000 0.270 44 T C 1.584 176.260 174.700 -0.041 0.000 1.066 44 T CA 1.204 63.237 62.100 -0.113 0.000 1.130 44 T CB -0.853 67.949 68.868 -0.111 0.000 0.864 44 T HN 0.905 nan 8.240 nan 0.000 0.481 45 S N -0.129 115.568 115.700 -0.004 0.000 2.577 45 S HA 0.615 5.084 4.470 -0.001 0.000 0.219 45 S C 0.963 175.587 174.600 0.040 0.000 0.962 45 S CA -0.093 58.115 58.200 0.013 0.000 0.921 45 S CB 0.185 63.396 63.200 0.019 0.000 0.789 45 S HN 0.914 nan 8.310 nan 0.000 0.497 46 G N 0.230 109.052 108.800 0.038 0.000 2.619 46 G HA2 0.403 4.363 3.960 -0.001 0.000 0.146 46 G HA3 0.403 4.363 3.960 -0.001 0.000 0.146 46 G C -0.891 173.954 174.900 -0.092 0.000 1.192 46 G CA -0.448 44.701 45.100 0.083 0.000 1.063 46 G HN 0.148 nan 8.290 nan 0.000 0.538 47 Y N 0.842 121.145 120.300 0.006 0.000 2.527 47 Y HA 0.381 4.930 4.550 -0.001 0.000 0.247 47 Y C 1.313 177.335 175.900 0.203 0.000 1.138 47 Y CA -0.170 57.954 58.100 0.040 0.000 1.228 47 Y CB 0.902 39.447 38.460 0.140 0.000 1.252 47 Y HN 0.237 nan 8.280 nan 0.000 0.531 48 T N 2.239 116.957 114.554 0.274 0.000 2.888 48 T HA 0.028 4.378 4.350 -0.001 0.000 0.301 48 T C 0.148 175.009 174.700 0.269 0.000 1.001 48 T CA -0.230 62.014 62.100 0.241 0.000 1.147 48 T CB 0.024 68.988 68.868 0.161 0.000 0.931 48 T HN 0.089 nan 8.240 nan 0.000 0.541 49 N N 1.417 120.292 118.700 0.292 0.000 2.492 49 N HA 0.077 4.816 4.740 -0.001 0.000 0.262 49 N C 0.780 176.406 175.510 0.194 0.000 1.202 49 N CA -0.500 52.731 53.050 0.302 0.000 0.926 49 N CB 0.446 39.091 38.487 0.264 0.000 1.078 49 N HN 0.630 nan 8.380 nan 0.000 0.454 50 c N 0.972 119.686 118.600 0.191 0.000 2.533 50 c HA 0.124 4.693 4.570 -0.001 0.000 0.272 50 c C 0.379 174.590 174.090 0.202 0.000 1.371 50 c CA -0.027 56.433 56.329 0.217 0.000 1.758 50 c CB -1.392 41.287 42.510 0.281 0.000 1.972 50 c HN 0.688 nan 8.230 nan 0.000 0.522 51 Y N 0.234 120.479 120.300 -0.091 0.000 2.396 51 Y HA 0.493 5.043 4.550 -0.001 0.000 0.332 51 Y C -0.789 175.011 175.900 -0.167 0.000 1.034 51 Y CA -0.287 57.588 58.100 -0.376 0.000 1.057 51 Y CB 1.318 39.297 38.460 -0.803 0.000 1.220 51 Y HN -0.068 nan 8.280 nan 0.000 0.440 52 T N 4.979 119.211 114.554 -0.537 0.000 2.928 52 T HA 0.589 4.939 4.350 -0.001 0.000 0.296 52 T C 0.357 174.785 174.700 -0.453 0.000 1.000 52 T CA 0.018 61.930 62.100 -0.314 0.000 0.989 52 T CB 1.330 70.116 68.868 -0.136 0.000 1.005 52 T HN 1.272 nan 8.240 nan 0.000 0.442 53 G N 4.315 112.947 108.800 -0.281 0.000 2.601 53 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.306 53 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.306 53 G C 0.369 175.088 174.900 -0.301 0.000 1.172 53 G CA 0.707 45.682 45.100 -0.209 0.000 0.966 53 G HN 1.101 nan 8.290 nan 0.000 0.542 54 N N 1.144 119.669 118.700 -0.292 0.000 2.299 54 N HA 0.351 5.090 4.740 -0.001 0.000 0.246 54 N C -0.210 175.263 175.510 -0.063 0.000 1.254 54 N CA 0.360 53.350 53.050 -0.099 0.000 0.879 54 N CB 0.906 39.431 38.487 0.063 0.000 1.214 54 N HN 0.623 nan 8.380 nan 0.000 0.510 55 E N -0.102 119.776 120.200 -0.537 0.000 2.340 55 E HA 0.268 4.617 4.350 -0.001 0.000 0.273 55 E C -1.024 175.202 176.600 -0.624 0.000 0.891 55 E CA -0.483 55.723 56.400 -0.323 0.000 0.757 55 E CB 1.428 31.084 29.700 -0.074 0.000 1.231 55 E HN 0.132 nan 8.360 nan 0.000 0.439 56 W N 0.883 121.974 121.300 -0.348 0.000 2.283 56 W HA 0.175 4.834 4.660 -0.002 0.000 0.341 56 W C 0.760 177.199 176.519 -0.132 0.000 1.206 56 W CA -0.242 56.971 57.345 -0.220 0.000 1.294 56 W CB 0.543 29.834 29.460 -0.281 0.000 1.154 56 W HN 0.241 nan 8.180 nan 0.000 0.613 57 D N 1.401 121.920 120.400 0.197 0.000 2.352 57 D HA -0.013 4.626 4.640 -0.001 0.000 0.245 57 D C 1.259 177.624 176.300 0.108 0.000 1.224 57 D CA 0.232 54.302 54.000 0.117 0.000 0.879 57 D CB 1.071 41.935 40.800 0.107 0.000 1.057 57 D HN 0.541 nan 8.370 nan 0.000 0.491 58 T N 0.277 114.873 114.554 0.071 0.000 3.072 58 T HA -0.109 4.240 4.350 -0.001 0.000 0.266 58 T C 1.813 176.526 174.700 0.022 0.000 1.127 58 T CA 0.603 62.724 62.100 0.035 0.000 1.107 58 T CB 0.199 69.084 68.868 0.027 0.000 0.910 58 T HN 0.201 nan 8.240 nan 0.000 0.513 59 S N 1.072 116.792 115.700 0.033 0.000 2.345 59 S HA 0.088 4.557 4.470 -0.001 0.000 0.220 59 S C 1.843 176.458 174.600 0.026 0.000 1.031 59 S CA 0.857 59.073 58.200 0.027 0.000 0.996 59 S CB -0.482 62.737 63.200 0.032 0.000 0.882 59 S HN 0.558 nan 8.310 nan 0.000 0.445 60 L N 0.162 121.412 121.223 0.045 0.000 2.240 60 L HA 0.092 4.431 4.340 -0.001 0.000 0.211 60 L C 0.529 177.415 176.870 0.026 0.000 1.106 60 L CA 0.392 55.260 54.840 0.046 0.000 0.793 60 L CB -0.029 42.078 42.059 0.079 0.000 0.927 60 L HN 0.379 nan 8.230 nan 0.000 0.446 61 c N 0.203 118.811 118.600 0.014 0.000 3.276 61 c HA 0.262 4.831 4.570 -0.001 0.000 0.226 61 c C -0.982 173.041 174.090 -0.112 0.000 1.502 61 c CA -0.883 55.403 56.329 -0.071 0.000 1.488 61 c CB -0.018 42.427 42.510 -0.108 0.000 2.014 61 c HN 0.220 nan 8.230 nan 0.000 0.492 62 P HA -0.020 nan 4.420 nan 0.000 0.229 62 P C 0.063 177.306 177.300 -0.094 0.000 1.160 62 P CA 1.670 64.730 63.100 -0.067 0.000 0.777 62 P CB 0.463 32.140 31.700 -0.038 0.000 0.814 63 D N -3.197 117.130 120.400 -0.120 0.000 2.615 63 D HA 0.133 4.772 4.640 -0.001 0.000 0.267 63 D C 0.847 177.045 176.300 -0.169 0.000 1.236 63 D CA -0.625 53.298 54.000 -0.127 0.000 0.839 63 D CB 0.621 41.377 40.800 -0.073 0.000 1.380 63 D HN -0.144 nan 8.370 nan 0.000 0.433 64 G N 0.484 109.190 108.800 -0.156 0.000 2.440 64 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.218 64 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.218 64 G C 1.338 176.172 174.900 -0.110 0.000 1.154 64 G CA 0.911 45.906 45.100 -0.175 0.000 0.767 64 G HN 0.492 nan 8.290 nan 0.000 0.552 65 K N -0.381 119.979 120.400 -0.067 0.000 2.062 65 K HA 0.004 4.323 4.320 -0.001 0.000 0.205 65 K C 2.821 179.399 176.600 -0.035 0.000 1.051 65 K CA 1.368 57.632 56.287 -0.038 0.000 0.941 65 K CB -0.246 32.238 32.500 -0.028 0.000 0.719 65 K HN 0.176 nan 8.250 nan 0.000 0.440 66 T N 0.786 115.312 114.554 -0.047 0.000 2.746 66 T HA -0.210 4.139 4.350 -0.001 0.000 0.267 66 T C 2.023 176.701 174.700 -0.036 0.000 1.039 66 T CA 1.197 63.274 62.100 -0.039 0.000 1.142 66 T CB -0.472 68.371 68.868 -0.042 0.000 0.866 66 T HN 0.356 nan 8.240 nan 0.000 0.444 67 c N 1.630 120.190 118.600 -0.066 0.000 2.432 67 c HA 0.042 4.612 4.570 -0.001 0.000 0.277 67 c C 3.152 177.277 174.090 0.060 0.000 1.249 67 c CA 0.816 57.118 56.329 -0.044 0.000 1.725 67 c CB -1.440 40.938 42.510 -0.220 0.000 2.028 67 c HN 0.614 nan 8.230 nan 0.000 0.477 68 A N -0.071 122.798 122.820 0.082 0.000 1.978 68 A HA 0.087 4.406 4.320 -0.001 0.000 0.220 68 A C 2.356 179.937 177.584 -0.005 0.000 1.170 68 A CA 2.161 54.268 52.037 0.117 0.000 0.636 68 A CB -0.875 18.185 19.000 0.100 0.000 0.810 68 A HN 0.825 nan 8.150 nan 0.000 0.448 69 A N -0.340 122.472 122.820 -0.014 0.000 1.970 69 A HA -0.069 4.250 4.320 -0.001 0.000 0.216 69 A C 1.808 179.366 177.584 -0.043 0.000 1.170 69 A CA 1.467 53.483 52.037 -0.035 0.000 0.645 69 A CB -0.343 18.641 19.000 -0.027 0.000 0.816 69 A HN 0.492 nan 8.150 nan 0.000 0.447 70 N N -1.090 117.596 118.700 -0.024 0.000 2.424 70 N HA 0.058 4.797 4.740 -0.001 0.000 0.178 70 N C -0.346 175.137 175.510 -0.045 0.000 1.060 70 N CA 0.468 53.504 53.050 -0.023 0.000 0.901 70 N CB -0.122 38.367 38.487 0.003 0.000 0.979 70 N HN 0.397 nan 8.380 nan 0.000 0.451 71 c N 0.544 119.112 118.600 -0.052 0.000 2.507 71 c HA 0.865 5.435 4.570 -0.001 0.000 0.319 71 c C 0.085 174.019 174.090 -0.260 0.000 1.208 71 c CA -1.314 54.960 56.329 -0.092 0.000 1.619 71 c CB 1.030 43.610 42.510 0.116 0.000 2.230 71 c HN 0.300 nan 8.230 nan 0.000 0.492 72 A N 3.009 125.547 122.820 -0.470 0.000 2.355 72 A HA 0.818 5.138 4.320 -0.001 0.000 0.317 72 A C -0.843 176.310 177.584 -0.718 0.000 1.094 72 A CA -0.435 51.223 52.037 -0.632 0.000 0.764 72 A CB 0.579 19.152 19.000 -0.711 0.000 1.230 72 A HN 0.881 nan 8.150 nan 0.000 0.448 73 L N 2.067 122.917 121.223 -0.621 0.000 2.397 73 L HA 0.329 4.668 4.340 -0.001 0.000 0.271 73 L C 0.112 176.699 176.870 -0.472 0.000 1.148 73 L CA -0.238 54.324 54.840 -0.464 0.000 0.825 73 L CB 0.648 42.479 42.059 -0.380 0.000 1.117 73 L HN 0.692 nan 8.230 nan 0.000 0.456 74 D N 0.617 120.941 120.400 -0.128 0.000 2.553 74 D HA 0.390 5.029 4.640 -0.001 0.000 0.249 74 D C -0.159 176.362 176.300 0.367 0.000 1.062 74 D CA -0.305 53.746 54.000 0.084 0.000 1.085 74 D CB 2.158 43.026 40.800 0.114 0.000 1.350 74 D HN 0.541 nan 8.370 nan 0.000 0.575 75 G N -0.726 108.312 108.800 0.396 0.000 2.664 75 G HA2 0.469 4.428 3.960 -0.001 0.000 0.242 75 G HA3 0.469 4.428 3.960 -0.001 0.000 0.242 75 G C -0.730 174.355 174.900 0.309 0.000 1.225 75 G CA 0.009 45.310 45.100 0.336 0.000 0.849 75 G HN 0.409 nan 8.290 nan 0.000 0.581 76 A N 0.508 123.469 122.820 0.235 0.000 2.355 76 A HA 0.547 4.866 4.320 -0.001 0.000 0.317 76 A C -0.572 177.139 177.584 0.211 0.000 1.094 76 A CA -0.612 51.531 52.037 0.178 0.000 0.764 76 A CB 1.680 20.539 19.000 -0.235 0.000 1.230 76 A HN 0.578 nan 8.150 nan 0.000 0.448 77 D N 2.014 122.548 120.400 0.224 0.000 2.422 77 D HA 0.195 4.834 4.640 -0.001 0.000 0.227 77 D C 0.349 176.801 176.300 0.253 0.000 1.190 77 D CA 0.081 54.207 54.000 0.209 0.000 0.905 77 D CB -0.083 40.782 40.800 0.109 0.000 1.034 77 D HN 0.475 nan 8.370 nan 0.000 0.507 78 Y N 1.860 122.285 120.300 0.209 0.000 2.097 78 Y HA -0.226 4.322 4.550 -0.002 0.000 0.282 78 Y C 2.687 178.699 175.900 0.187 0.000 1.152 78 Y CA 1.629 59.861 58.100 0.220 0.000 1.136 78 Y CB -0.383 38.148 38.460 0.119 0.000 0.975 78 Y HN 0.386 nan 8.280 nan 0.000 0.498 79 S N -0.705 115.155 115.700 0.266 0.000 2.362 79 S HA -0.071 4.398 4.470 -0.001 0.000 0.221 79 S C 2.347 177.005 174.600 0.096 0.000 1.032 79 S CA 1.122 59.418 58.200 0.161 0.000 0.973 79 S CB -0.888 62.384 63.200 0.120 0.000 0.849 79 S HN 0.538 nan 8.310 nan 0.000 0.465 80 G N -0.096 108.747 108.800 0.072 0.000 2.408 80 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.217 80 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.217 80 G C 1.422 176.283 174.900 -0.065 0.000 1.150 80 G CA 1.413 46.519 45.100 0.010 0.000 0.776 80 G HN 0.561 nan 8.290 nan 0.000 0.542 81 T N -0.911 113.561 114.554 -0.137 0.000 3.033 81 T HA 0.124 4.473 4.350 -0.001 0.000 0.248 81 T C 1.491 175.865 174.700 -0.542 0.000 1.040 81 T CA 0.530 62.375 62.100 -0.425 0.000 1.133 81 T CB 0.010 68.462 68.868 -0.694 0.000 0.895 81 T HN 0.337 nan 8.240 nan 0.000 0.465 82 Y N 0.194 120.499 120.300 0.010 0.000 2.500 82 Y HA 0.459 5.009 4.550 -0.001 0.000 0.246 82 Y C 1.694 177.606 175.900 0.020 0.000 1.146 82 Y CA -0.562 57.538 58.100 0.001 0.000 1.230 82 Y CB 0.356 38.764 38.460 -0.088 0.000 1.214 82 Y HN 0.245 nan 8.280 nan 0.000 0.526 83 G N 1.529 110.414 108.800 0.142 0.000 2.198 83 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.260 83 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.260 83 G C -0.152 174.831 174.900 0.139 0.000 1.025 83 G CA 0.207 45.379 45.100 0.120 0.000 0.769 83 G HN 0.341 nan 8.290 nan 0.000 0.507 84 I N 1.722 122.400 120.570 0.180 0.000 2.339 84 I HA 0.551 4.720 4.170 -0.001 0.000 0.290 84 I C 0.647 176.870 176.117 0.177 0.000 0.994 84 I CA -0.091 61.319 61.300 0.184 0.000 1.191 84 I CB 1.710 39.862 38.000 0.253 0.000 1.343 84 I HN 0.282 nan 8.210 nan 0.000 0.458 85 T N 1.334 115.960 114.554 0.120 0.000 2.906 85 T HA 0.659 5.009 4.350 -0.001 0.000 0.295 85 T C -0.635 174.103 174.700 0.063 0.000 1.075 85 T CA -0.879 61.273 62.100 0.088 0.000 1.005 85 T CB 2.038 70.949 68.868 0.073 0.000 1.136 85 T HN 0.420 nan 8.240 nan 0.000 0.498 86 S N -0.096 115.627 115.700 0.039 0.000 2.541 86 S HA 0.515 4.984 4.470 -0.001 0.000 0.280 86 S C 1.076 175.690 174.600 0.023 0.000 1.112 86 S CA -0.049 58.170 58.200 0.031 0.000 0.925 86 S CB 1.580 64.788 63.200 0.015 0.000 1.067 86 S HN 1.146 nan 8.310 nan 0.000 0.479 87 T N 1.105 115.674 114.554 0.024 0.000 3.118 87 T HA 0.343 4.692 4.350 -0.001 0.000 0.260 87 T C 1.474 176.181 174.700 0.012 0.000 1.139 87 T CA 1.122 63.232 62.100 0.017 0.000 1.085 87 T CB -0.283 68.595 68.868 0.017 0.000 0.934 87 T HN 1.739 nan 8.240 nan 0.000 0.518 88 G N 0.803 109.610 108.800 0.012 0.000 2.284 88 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.216 88 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.216 88 G C 1.051 175.959 174.900 0.013 0.000 1.009 88 G CA 0.690 45.795 45.100 0.009 0.000 0.625 88 G HN 1.155 nan 8.290 nan 0.000 0.501 89 T N -2.841 111.723 114.554 0.018 0.000 3.009 89 T HA 0.715 5.064 4.350 -0.001 0.000 0.267 89 T C 0.653 175.376 174.700 0.039 0.000 0.942 89 T CA 1.337 63.450 62.100 0.021 0.000 0.883 89 T CB 0.907 69.781 68.868 0.009 0.000 1.192 89 T HN 1.805 nan 8.240 nan 0.000 0.524 90 A N 1.491 124.337 122.820 0.043 0.000 2.343 90 A HA 0.800 5.119 4.320 -0.001 0.000 0.308 90 A C -1.246 176.380 177.584 0.069 0.000 1.092 90 A CA -0.767 51.306 52.037 0.060 0.000 0.751 90 A CB 1.385 20.409 19.000 0.040 0.000 1.203 90 A HN 0.419 nan 8.150 nan 0.000 0.452 91 L N 2.390 123.678 121.223 0.108 0.000 2.287 91 L HA 0.659 4.998 4.340 -0.001 0.000 0.287 91 L C -0.228 176.709 176.870 0.111 0.000 1.022 91 L CA 0.444 55.355 54.840 0.118 0.000 0.814 91 L CB 1.633 43.792 42.059 0.166 0.000 1.217 91 L HN 0.597 nan 8.230 nan 0.000 0.420 92 T N 6.680 121.283 114.554 0.082 0.000 2.758 92 T HA 0.554 4.903 4.350 -0.001 0.000 0.285 92 T C -0.360 174.392 174.700 0.086 0.000 0.981 92 T CA -0.229 61.908 62.100 0.061 0.000 0.965 92 T CB 0.574 69.471 68.868 0.047 0.000 0.927 92 T HN 0.419 nan 8.240 nan 0.000 0.448 93 L N 4.041 125.315 121.223 0.086 0.000 2.298 93 L HA 0.505 4.844 4.340 -0.001 0.000 0.284 93 L C 0.351 177.292 176.870 0.119 0.000 1.013 93 L CA -0.855 54.053 54.840 0.113 0.000 0.824 93 L CB 1.287 43.432 42.059 0.145 0.000 1.221 93 L HN 0.362 nan 8.230 nan 0.000 0.418 94 K N 1.355 121.835 120.400 0.133 0.000 2.098 94 K HA 0.243 4.563 4.320 -0.001 0.000 0.261 94 K C 0.343 177.085 176.600 0.236 0.000 0.987 94 K CA -0.616 55.763 56.287 0.154 0.000 0.916 94 K CB 1.707 34.277 32.500 0.117 0.000 1.039 94 K HN 0.297 nan 8.250 nan 0.000 0.455 95 F N 1.943 121.937 119.950 0.074 0.000 2.037 95 F HA -0.001 4.526 4.527 0.000 0.000 0.291 95 F C 0.497 176.366 175.800 0.115 0.000 1.137 95 F CA 0.735 58.792 58.000 0.096 0.000 1.178 95 F CB 0.221 39.261 39.000 0.067 0.000 0.995 95 F HN 0.098 nan 8.300 nan 0.000 0.472 96 V N 1.161 120.986 119.914 -0.149 0.000 2.435 96 V HA 0.387 4.506 4.120 -0.001 0.000 0.290 96 V C -0.624 175.432 176.094 -0.062 0.000 1.030 96 V CA -0.460 61.700 62.300 -0.233 0.000 0.881 96 V CB 1.326 32.967 31.823 -0.303 0.000 0.983 96 V HN 0.267 nan 8.190 nan 0.000 0.445 97 T N 3.857 118.384 114.554 -0.046 0.000 2.930 97 T HA 0.603 4.953 4.350 -0.001 0.000 0.313 97 T C 0.651 175.316 174.700 -0.057 0.000 1.019 97 T CA 0.316 62.396 62.100 -0.033 0.000 1.004 97 T CB 1.050 69.909 68.868 -0.016 0.000 0.987 97 T HN 1.343 nan 8.240 nan 0.000 0.456 98 G N 3.592 112.360 108.800 -0.053 0.000 2.629 98 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.313 98 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.313 98 G C 1.254 176.120 174.900 -0.056 0.000 1.217 98 G CA 0.830 45.896 45.100 -0.057 0.000 0.994 98 G HN 1.373 nan 8.290 nan 0.000 0.549 99 S N 0.284 115.951 115.700 -0.055 0.000 2.577 99 S HA 0.295 4.764 4.470 -0.001 0.000 0.219 99 S C 0.508 175.096 174.600 -0.019 0.000 0.962 99 S CA 0.893 59.070 58.200 -0.039 0.000 0.921 99 S CB 0.085 63.264 63.200 -0.035 0.000 0.789 99 S HN 0.957 nan 8.310 nan 0.000 0.497 100 N N 1.035 119.724 118.700 -0.019 0.000 2.472 100 N HA 0.404 5.143 4.740 -0.001 0.000 0.277 100 N C -1.249 174.303 175.510 0.069 0.000 1.081 100 N CA -0.356 52.732 53.050 0.064 0.000 0.973 100 N CB 1.361 39.885 38.487 0.062 0.000 1.105 100 N HN 0.054 nan 8.380 nan 0.000 0.470 101 V N 2.947 122.952 119.914 0.152 0.000 2.444 101 V HA 0.785 4.904 4.120 -0.001 0.000 0.294 101 V C 0.807 177.133 176.094 0.386 0.000 1.022 101 V CA 0.011 62.363 62.300 0.086 0.000 0.850 101 V CB 0.360 32.202 31.823 0.032 0.000 0.992 101 V HN 1.051 nan 8.190 nan 0.000 0.426 102 G N 4.682 113.702 108.800 0.366 0.000 2.796 102 G HA2 0.135 4.094 3.960 -0.001 0.000 0.226 102 G HA3 0.135 4.094 3.960 -0.001 0.000 0.226 102 G C -0.262 174.836 174.900 0.329 0.000 1.381 102 G CA -0.031 45.373 45.100 0.507 0.000 0.867 102 G HN 1.993 nan 8.290 nan 0.000 0.552 103 S N -1.574 114.117 115.700 -0.015 0.000 2.587 103 S HA 0.801 5.270 4.470 -0.001 0.000 0.269 103 S C -0.879 173.215 174.600 -0.844 0.000 1.154 103 S CA 0.016 57.691 58.200 -0.874 0.000 0.824 103 S CB 2.371 65.268 63.200 -0.505 0.000 1.118 103 S HN 1.663 nan 8.310 nan 0.000 0.462 104 R N 0.515 120.238 120.500 -1.295 0.000 2.604 104 R HA 0.758 5.097 4.340 -0.001 0.000 0.281 104 R C -1.380 174.435 176.300 -0.809 0.000 1.020 104 R CA -0.663 54.972 56.100 -0.775 0.000 0.899 104 R CB 1.941 31.837 30.300 -0.674 0.000 1.205 104 R HN 1.109 nan 8.270 nan 0.000 0.450 105 V N 0.444 119.954 119.914 -0.674 0.000 3.074 105 V HA 0.711 4.830 4.120 -0.001 0.000 0.314 105 V C -1.551 174.068 176.094 -0.792 0.000 1.117 105 V CA -0.881 61.037 62.300 -0.637 0.000 1.014 105 V CB 1.859 33.532 31.823 -0.250 0.000 1.057 105 V HN 0.686 nan 8.190 nan 0.000 0.438 106 Y N 1.290 121.511 120.300 -0.132 0.000 2.485 106 Y HA 0.734 5.282 4.550 -0.002 0.000 0.345 106 Y C -0.203 175.645 175.900 -0.087 0.000 0.998 106 Y CA -1.241 56.746 58.100 -0.188 0.000 1.059 106 Y CB 1.831 40.091 38.460 -0.333 0.000 1.234 106 Y HN 0.760 nan 8.280 nan 0.000 0.461 107 L N 3.991 125.254 121.223 0.067 0.000 2.360 107 L HA 0.371 4.710 4.340 -0.001 0.000 0.276 107 L C -0.682 176.266 176.870 0.130 0.000 1.121 107 L CA 0.174 55.055 54.840 0.069 0.000 0.845 107 L CB -0.060 42.031 42.059 0.054 0.000 1.143 107 L HN 0.564 nan 8.230 nan 0.000 0.452 108 M N 4.578 124.235 119.600 0.095 0.000 2.404 108 M HA 0.406 4.885 4.480 -0.001 0.000 0.338 108 M C 0.993 177.339 176.300 0.076 0.000 1.150 108 M CA -0.488 54.866 55.300 0.089 0.000 1.016 108 M CB 1.739 34.315 32.600 -0.040 0.000 1.672 108 M HN 0.730 nan 8.290 nan 0.000 0.448 109 A N 1.888 124.760 122.820 0.086 0.000 1.929 109 A HA -0.019 4.300 4.320 -0.001 0.000 0.216 109 A C 0.311 177.934 177.584 0.065 0.000 1.176 109 A CA 1.851 53.933 52.037 0.074 0.000 0.628 109 A CB -0.337 18.697 19.000 0.056 0.000 0.816 109 A HN 0.960 nan 8.150 nan 0.000 0.444 110 D N -4.280 116.166 120.400 0.077 0.000 2.946 110 D HA 0.231 4.870 4.640 -0.001 0.000 0.337 110 D C -0.534 175.809 176.300 0.072 0.000 1.332 110 D CA -0.350 53.699 54.000 0.082 0.000 0.935 110 D CB -0.243 40.618 40.800 0.101 0.000 1.440 110 D HN -0.183 nan 8.370 nan 0.000 0.540 111 D N -1.080 119.379 120.400 0.099 0.000 2.310 111 D HA -0.025 4.614 4.640 -0.001 0.000 0.212 111 D C 1.011 177.336 176.300 0.041 0.000 0.965 111 D CA 1.821 55.909 54.000 0.147 0.000 0.879 111 D CB -0.029 40.845 40.800 0.125 0.000 0.921 111 D HN 0.572 nan 8.370 nan 0.000 0.510 112 T N -3.064 111.449 114.554 -0.069 0.000 3.170 112 T HA 0.182 4.531 4.350 -0.001 0.000 0.288 112 T C -0.052 174.259 174.700 -0.649 0.000 0.992 112 T CA -0.517 61.394 62.100 -0.316 0.000 0.909 112 T CB 0.014 68.675 68.868 -0.345 0.000 1.133 112 T HN -0.033 nan 8.240 nan 0.000 0.530 113 H N 0.029 118.984 119.070 -0.192 0.000 2.856 113 H HA 0.497 5.052 4.556 -0.002 0.000 0.355 113 H C -1.267 173.950 175.328 -0.184 0.000 1.079 113 H CA -0.990 54.923 56.048 -0.224 0.000 1.240 113 H CB 0.659 30.360 29.762 -0.102 0.000 1.701 113 H HN 0.038 nan 8.280 nan 0.000 0.527 114 Y N 0.747 121.069 120.300 0.036 0.000 2.683 114 Y HA -0.007 4.542 4.550 -0.001 0.000 0.340 114 Y C 1.033 176.937 175.900 0.007 0.000 1.245 114 Y CA -0.160 57.936 58.100 -0.007 0.000 1.485 114 Y CB 0.314 38.735 38.460 -0.065 0.000 1.328 114 Y HN 0.589 nan 8.280 nan 0.000 0.603 115 Q N 2.322 122.221 119.800 0.165 0.000 2.289 115 Q HA 0.285 4.624 4.340 -0.001 0.000 0.273 115 Q C -1.549 174.456 176.000 0.007 0.000 1.029 115 Q CA -0.163 55.680 55.803 0.067 0.000 0.896 115 Q CB 0.260 29.029 28.738 0.051 0.000 1.182 115 Q HN 0.595 nan 8.270 nan 0.000 0.385 116 L N 6.004 127.217 121.223 -0.016 0.000 2.262 116 L HA 0.421 4.760 4.340 -0.001 0.000 0.288 116 L C -1.376 175.427 176.870 -0.112 0.000 1.035 116 L CA -0.054 54.755 54.840 -0.052 0.000 0.820 116 L CB 0.722 42.766 42.059 -0.025 0.000 1.204 116 L HN 0.735 nan 8.230 nan 0.000 0.424 117 L N 5.542 126.660 121.223 -0.175 0.000 2.275 117 L HA 0.450 4.789 4.340 -0.001 0.000 0.288 117 L C -0.003 176.765 176.870 -0.170 0.000 1.046 117 L CA -0.488 54.204 54.840 -0.247 0.000 0.805 117 L CB 0.932 42.782 42.059 -0.348 0.000 1.193 117 L HN 0.516 nan 8.230 nan 0.000 0.426 118 K N 5.116 125.444 120.400 -0.121 0.000 2.464 118 K HA 0.381 4.700 4.320 -0.001 0.000 0.252 118 K C 0.120 176.682 176.600 -0.063 0.000 1.000 118 K CA -0.254 55.982 56.287 -0.086 0.000 0.951 118 K CB 1.378 33.852 32.500 -0.043 0.000 1.183 118 K HN 0.584 nan 8.250 nan 0.000 0.445 119 L N 3.099 124.247 121.223 -0.124 0.000 2.728 119 L HA 0.235 4.575 4.340 -0.001 0.000 0.238 119 L C 0.278 177.128 176.870 -0.033 0.000 1.143 119 L CA -0.197 54.587 54.840 -0.095 0.000 0.937 119 L CB 0.279 42.163 42.059 -0.292 0.000 1.225 119 L HN 0.470 nan 8.230 nan 0.000 0.507 120 L N 1.838 123.045 121.223 -0.028 0.000 2.513 120 L HA -0.050 4.289 4.340 -0.001 0.000 0.272 120 L C 1.062 177.996 176.870 0.106 0.000 1.187 120 L CA 0.638 55.511 54.840 0.054 0.000 0.895 120 L CB 0.089 42.167 42.059 0.031 0.000 1.147 120 L HN 0.478 nan 8.230 nan 0.000 0.483 121 N N 2.319 121.112 118.700 0.156 0.000 2.747 121 N HA -0.181 4.558 4.740 -0.001 0.000 0.249 121 N C -0.543 175.057 175.510 0.150 0.000 1.107 121 N CA 0.362 53.494 53.050 0.137 0.000 0.707 121 N CB 0.006 38.548 38.487 0.091 0.000 1.054 121 N HN 0.656 nan 8.380 nan 0.000 0.555 122 Q N 0.203 120.133 119.800 0.217 0.000 2.687 122 Q HA 0.398 4.738 4.340 -0.001 0.000 0.305 122 Q C -0.676 175.526 176.000 0.336 0.000 1.006 122 Q CA -0.523 55.419 55.803 0.232 0.000 0.763 122 Q CB 1.726 30.591 28.738 0.212 0.000 1.506 122 Q HN 0.491 nan 8.270 nan 0.000 0.459 123 E N -0.075 120.318 120.200 0.321 0.000 2.369 123 E HA 0.673 5.022 4.350 -0.001 0.000 0.270 123 E C -1.513 175.346 176.600 0.432 0.000 0.909 123 E CA -0.743 55.868 56.400 0.352 0.000 0.775 123 E CB 2.178 32.008 29.700 0.217 0.000 1.270 123 E HN 0.373 nan 8.360 nan 0.000 0.445 124 F N 1.055 121.188 119.950 0.304 0.000 2.507 124 F HA 0.523 5.046 4.527 -0.007 0.000 0.325 124 F C -1.194 174.745 175.800 0.233 0.000 1.116 124 F CA -0.146 58.047 58.000 0.322 0.000 0.930 124 F CB 2.453 41.672 39.000 0.366 0.000 1.146 124 F HN 0.491 nan 8.300 nan 0.000 0.447 125 T N 6.582 120.996 114.554 -0.233 0.000 2.912 125 T HA 0.692 5.042 4.350 -0.001 0.000 0.299 125 T C -1.487 173.151 174.700 -0.104 0.000 1.052 125 T CA -0.371 61.665 62.100 -0.107 0.000 0.996 125 T CB 1.520 70.310 68.868 -0.129 0.000 1.070 125 T HN 0.483 nan 8.240 nan 0.000 0.465 126 F N -0.554 119.294 119.950 -0.170 0.000 2.686 126 F HA 0.813 5.343 4.527 0.004 0.000 0.311 126 F C -1.589 174.128 175.800 -0.139 0.000 1.128 126 F CA -1.314 56.612 58.000 -0.124 0.000 0.946 126 F CB 0.829 39.841 39.000 0.019 0.000 1.336 126 F HN 0.240 nan 8.300 nan 0.000 0.457 127 D N 1.008 121.385 120.400 -0.038 0.000 2.228 127 D HA 0.617 5.256 4.640 -0.001 0.000 0.247 127 D C -1.185 175.076 176.300 -0.065 0.000 0.995 127 D CA -0.354 53.524 54.000 -0.204 0.000 0.903 127 D CB 2.425 43.159 40.800 -0.110 0.000 1.205 127 D HN 0.629 nan 8.370 nan 0.000 0.459 128 V N 1.067 120.753 119.914 -0.380 0.000 2.841 128 V HA 0.396 4.515 4.120 -0.001 0.000 0.310 128 V C -1.778 174.075 176.094 -0.401 0.000 1.090 128 V CA -0.675 61.434 62.300 -0.318 0.000 0.930 128 V CB 2.363 33.994 31.823 -0.321 0.000 1.014 128 V HN 0.471 nan 8.190 nan 0.000 0.425 129 D N 5.607 125.859 120.400 -0.247 0.000 2.440 129 D HA 0.451 5.090 4.640 -0.001 0.000 0.239 129 D C 0.127 176.363 176.300 -0.106 0.000 1.084 129 D CA -0.343 53.566 54.000 -0.151 0.000 0.843 129 D CB 1.660 42.402 40.800 -0.097 0.000 1.097 129 D HN 0.548 nan 8.370 nan 0.000 0.531 130 M N 2.217 121.808 119.600 -0.015 0.000 2.484 130 M HA 0.029 4.508 4.480 -0.001 0.000 0.307 130 M C 1.689 178.006 176.300 0.028 0.000 1.149 130 M CA -0.226 55.092 55.300 0.030 0.000 0.972 130 M CB 0.505 33.193 32.600 0.146 0.000 1.400 130 M HN 0.358 nan 8.290 nan 0.000 0.508 131 S N 1.029 116.741 115.700 0.019 0.000 2.402 131 S HA -0.113 4.356 4.470 -0.001 0.000 0.233 131 S C 1.162 175.761 174.600 -0.001 0.000 1.030 131 S CA 1.201 59.411 58.200 0.016 0.000 1.003 131 S CB -0.365 62.843 63.200 0.013 0.000 0.813 131 S HN 0.534 nan 8.310 nan 0.000 0.477 132 N N 0.804 119.497 118.700 -0.012 0.000 2.328 132 N HA 0.308 5.047 4.740 -0.001 0.000 0.247 132 N C -1.046 174.443 175.510 -0.035 0.000 1.165 132 N CA -0.065 52.975 53.050 -0.016 0.000 0.873 132 N CB 0.958 39.442 38.487 -0.006 0.000 1.125 132 N HN 0.331 nan 8.380 nan 0.000 0.513 133 L N 2.504 123.699 121.223 -0.047 0.000 2.384 133 L HA 0.496 4.835 4.340 -0.001 0.000 0.261 133 L C -2.566 174.240 176.870 -0.105 0.000 1.024 133 L CA -1.786 53.002 54.840 -0.086 0.000 0.899 133 L CB 1.444 43.463 42.059 -0.067 0.000 1.243 133 L HN -0.090 nan 8.230 nan 0.000 0.449 134 P HA 0.185 nan 4.420 nan 0.000 0.284 134 P C -0.174 177.016 177.300 -0.183 0.000 1.292 134 P CA -0.656 62.365 63.100 -0.131 0.000 0.800 134 P CB 0.756 32.391 31.700 -0.108 0.000 1.188 135 c N -0.291 118.207 118.600 -0.169 0.000 2.250 135 c HA 0.192 4.761 4.570 -0.001 0.000 0.389 135 c C 2.089 176.037 174.090 -0.236 0.000 1.488 135 c CA 2.328 58.536 56.329 -0.201 0.000 1.514 135 c CB -1.915 40.499 42.510 -0.161 0.000 2.546 135 c HN 0.984 nan 8.230 nan 0.000 0.579 136 G N 2.582 111.208 108.800 -0.290 0.000 2.205 136 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.261 136 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.261 136 G C -0.051 174.607 174.900 -0.404 0.000 0.980 136 G CA 0.461 45.371 45.100 -0.316 0.000 0.632 136 G HN 0.670 nan 8.290 nan 0.000 0.533 137 L N -0.072 120.889 121.223 -0.437 0.000 2.332 137 L HA 0.724 5.063 4.340 -0.001 0.000 0.269 137 L C -0.108 176.447 176.870 -0.526 0.000 1.016 137 L CA -1.198 53.327 54.840 -0.525 0.000 0.809 137 L CB 1.841 43.575 42.059 -0.542 0.000 1.280 137 L HN 0.144 nan 8.230 nan 0.000 0.447 138 N N 0.238 118.588 118.700 -0.582 0.000 2.430 138 N HA 0.385 5.124 4.740 -0.001 0.000 0.290 138 N C -0.987 174.437 175.510 -0.144 0.000 1.063 138 N CA -0.363 52.380 53.050 -0.512 0.000 0.883 138 N CB 2.230 40.095 38.487 -1.037 0.000 1.465 138 N HN 0.647 nan 8.380 nan 0.000 0.493 139 G N 1.533 110.381 108.800 0.079 0.000 2.428 139 G HA2 0.669 4.628 3.960 -0.001 0.000 0.320 139 G HA3 0.669 4.628 3.960 -0.001 0.000 0.320 139 G C -0.752 174.533 174.900 0.642 0.000 1.098 139 G CA -0.415 44.898 45.100 0.356 0.000 0.984 139 G HN 0.639 nan 8.290 nan 0.000 0.444 140 A N 2.783 126.037 122.820 0.724 0.000 2.337 140 A HA 0.823 5.142 4.320 -0.001 0.000 0.329 140 A C -0.843 177.042 177.584 0.503 0.000 1.146 140 A CA -0.711 51.733 52.037 0.679 0.000 0.800 140 A CB 1.627 21.062 19.000 0.726 0.000 1.220 140 A HN 0.986 nan 8.150 nan 0.000 0.472 141 L N 3.311 124.760 121.223 0.376 0.000 2.404 141 L HA 0.790 5.129 4.340 -0.001 0.000 0.272 141 L C -1.567 175.402 176.870 0.165 0.000 0.980 141 L CA -0.626 54.149 54.840 -0.108 0.000 0.836 141 L CB 1.334 42.975 42.059 -0.697 0.000 1.238 141 L HN 0.891 nan 8.230 nan 0.000 0.408 142 Y N 2.956 123.191 120.300 -0.108 0.000 2.670 142 Y HA 0.719 5.267 4.550 -0.003 0.000 0.334 142 Y C -1.941 173.905 175.900 -0.091 0.000 1.185 142 Y CA -1.583 56.498 58.100 -0.032 0.000 1.053 142 Y CB 1.152 39.669 38.460 0.096 0.000 1.298 142 Y HN 0.338 nan 8.280 nan 0.000 0.459 143 L N 2.161 123.426 121.223 0.070 0.000 2.317 143 L HA 0.780 5.119 4.340 -0.001 0.000 0.281 143 L C -0.400 176.488 176.870 0.030 0.000 1.024 143 L CA -0.744 54.050 54.840 -0.076 0.000 0.810 143 L CB 2.028 44.012 42.059 -0.125 0.000 1.240 143 L HN 0.739 nan 8.230 nan 0.000 0.427 144 S N 0.820 116.475 115.700 -0.074 0.000 2.542 144 S HA 0.565 5.034 4.470 -0.001 0.000 0.293 144 S C 0.115 174.639 174.600 -0.128 0.000 1.089 144 S CA -0.590 57.566 58.200 -0.074 0.000 0.961 144 S CB 1.985 65.112 63.200 -0.123 0.000 1.062 144 S HN 0.676 nan 8.310 nan 0.000 0.483 145 A N 3.083 125.838 122.820 -0.108 0.000 3.033 145 A HA 0.351 4.671 4.320 -0.001 0.000 0.250 145 A C 0.303 177.824 177.584 -0.104 0.000 1.633 145 A CA -0.091 51.889 52.037 -0.096 0.000 1.290 145 A CB -0.945 18.015 19.000 -0.068 0.000 1.048 145 A HN 0.765 nan 8.150 nan 0.000 0.648 146 M N 0.592 120.107 119.600 -0.142 0.000 2.228 146 M HA 0.164 4.643 4.480 -0.001 0.000 0.326 146 M C -0.240 176.036 176.300 -0.039 0.000 1.122 146 M CA -0.188 55.039 55.300 -0.121 0.000 1.161 146 M CB 0.431 32.880 32.600 -0.253 0.000 1.437 146 M HN 0.328 nan 8.290 nan 0.000 0.465 147 D N 0.891 121.306 120.400 0.025 0.000 2.304 147 D HA 0.189 4.828 4.640 -0.001 0.000 0.247 147 D C 0.551 176.938 176.300 0.145 0.000 1.089 147 D CA 0.011 54.042 54.000 0.051 0.000 0.910 147 D CB 1.362 42.178 40.800 0.027 0.000 1.199 147 D HN 0.717 nan 8.370 nan 0.000 0.426 148 A N 2.097 124.983 122.820 0.111 0.000 2.019 148 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 148 A C 1.254 178.831 177.584 -0.013 0.000 1.164 148 A CA 1.362 53.491 52.037 0.154 0.000 0.644 148 A CB -0.150 18.922 19.000 0.119 0.000 0.805 148 A HN 0.585 nan 8.150 nan 0.000 0.449 149 D N -2.334 118.042 120.400 -0.041 0.000 2.368 149 D HA 0.285 4.924 4.640 -0.001 0.000 0.218 149 D C 1.068 177.280 176.300 -0.145 0.000 1.112 149 D CA 0.580 54.473 54.000 -0.179 0.000 0.834 149 D CB -0.689 40.046 40.800 -0.108 0.000 0.953 149 D HN 0.657 nan 8.370 nan 0.000 0.505 150 G N -0.180 108.612 108.800 -0.012 0.000 2.155 150 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.257 150 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.257 150 G C 1.142 176.122 174.900 0.134 0.000 0.983 150 G CA 0.452 45.634 45.100 0.137 0.000 0.676 150 G HN 1.444 nan 8.290 nan 0.000 0.528 151 G N -1.521 107.335 108.800 0.093 0.000 2.184 151 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.206 151 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.206 151 G C 1.193 176.127 174.900 0.057 0.000 0.995 151 G CA 0.926 46.114 45.100 0.146 0.000 0.651 151 G HN 0.681 nan 8.290 nan 0.000 0.511 152 M N 1.334 120.937 119.600 0.005 0.000 2.175 152 M HA -0.074 4.405 4.480 -0.001 0.000 0.264 152 M C 2.898 179.162 176.300 -0.061 0.000 1.063 152 M CA 2.304 57.597 55.300 -0.012 0.000 1.119 152 M CB -0.311 32.264 32.600 -0.043 0.000 1.377 152 M HN 0.602 nan 8.290 nan 0.000 0.415 153 S N -0.006 115.636 115.700 -0.098 0.000 2.406 153 S HA -0.093 4.376 4.470 -0.001 0.000 0.228 153 S C 1.741 176.229 174.600 -0.186 0.000 1.020 153 S CA 0.860 58.993 58.200 -0.112 0.000 0.965 153 S CB -0.249 62.897 63.200 -0.091 0.000 0.798 153 S HN 0.439 nan 8.310 nan 0.000 0.488 154 K N -0.387 119.801 120.400 -0.353 0.000 2.262 154 K HA 0.141 4.460 4.320 -0.001 0.000 0.200 154 K C -0.694 175.538 176.600 -0.613 0.000 1.049 154 K CA 0.505 56.424 56.287 -0.614 0.000 0.979 154 K CB 0.144 31.986 32.500 -1.097 0.000 0.773 154 K HN 0.455 nan 8.250 nan 0.000 0.474 155 Y N -0.156 120.126 120.300 -0.030 0.000 2.402 155 Y HA 0.247 4.796 4.550 -0.002 0.000 0.325 155 Y C -2.205 173.675 175.900 -0.034 0.000 1.009 155 Y CA -3.046 55.035 58.100 -0.032 0.000 1.278 155 Y CB 1.337 39.779 38.460 -0.029 0.000 1.105 155 Y HN -0.072 nan 8.280 nan 0.000 0.476 156 P HA -0.120 nan 4.420 nan 0.000 0.221 156 P C 1.566 178.883 177.300 0.029 0.000 1.145 156 P CA 1.623 64.744 63.100 0.036 0.000 0.795 156 P CB 0.396 32.108 31.700 0.019 0.000 0.775 157 G N -1.308 107.522 108.800 0.049 0.000 2.650 157 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.214 157 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.214 157 G C 0.709 175.603 174.900 -0.010 0.000 1.136 157 G CA 0.060 45.167 45.100 0.013 0.000 0.789 157 G HN 0.249 nan 8.290 nan 0.000 0.536 158 N N 0.558 119.272 118.700 0.023 0.000 2.527 158 N HA 0.205 4.944 4.740 -0.001 0.000 0.236 158 N C 0.701 176.191 175.510 -0.034 0.000 0.999 158 N CA -0.393 52.649 53.050 -0.014 0.000 0.935 158 N CB 0.860 39.387 38.487 0.066 0.000 1.132 158 N HN -0.086 nan 8.380 nan 0.000 0.511 159 K N 1.943 122.291 120.400 -0.086 0.000 2.373 159 K HA 0.244 4.563 4.320 -0.001 0.000 0.202 159 K C 0.672 177.222 176.600 -0.083 0.000 1.025 159 K CA -0.018 56.222 56.287 -0.078 0.000 1.115 159 K CB 0.896 33.341 32.500 -0.092 0.000 0.858 159 K HN 0.486 nan 8.250 nan 0.000 0.525 160 A N 1.244 124.005 122.820 -0.098 0.000 1.909 160 A HA 0.419 4.738 4.320 -0.001 0.000 0.209 160 A C 1.119 178.778 177.584 0.124 0.000 1.247 160 A CA 1.119 53.131 52.037 -0.040 0.000 0.660 160 A CB -0.377 18.494 19.000 -0.216 0.000 0.910 160 A HN 0.327 nan 8.150 nan 0.000 0.465 161 G N -1.740 107.087 108.800 0.045 0.000 2.645 161 G HA2 0.129 4.088 3.960 -0.001 0.000 0.239 161 G HA3 0.129 4.088 3.960 -0.001 0.000 0.239 161 G C 1.069 175.952 174.900 -0.028 0.000 1.331 161 G CA 0.654 45.750 45.100 -0.006 0.000 0.890 161 G HN 1.514 nan 8.290 nan 0.000 0.572 162 A N -0.376 122.287 122.820 -0.261 0.000 1.978 162 A HA -0.013 4.306 4.320 -0.001 0.000 0.220 162 A C 2.250 179.671 177.584 -0.272 0.000 1.170 162 A CA 2.683 54.378 52.037 -0.570 0.000 0.636 162 A CB -0.465 17.804 19.000 -1.219 0.000 0.810 162 A HN 1.190 nan 8.150 nan 0.000 0.448 163 K N -1.714 118.580 120.400 -0.177 0.000 2.218 163 K HA -0.178 4.141 4.320 -0.001 0.000 0.205 163 K C 0.461 176.927 176.600 -0.224 0.000 1.046 163 K CA 1.661 57.863 56.287 -0.141 0.000 0.933 163 K CB -0.237 32.137 32.500 -0.211 0.000 0.728 163 K HN 0.611 nan 8.250 nan 0.000 0.454 164 Y N -0.738 119.624 120.300 0.103 0.000 2.660 164 Y HA 0.267 4.816 4.550 -0.001 0.000 0.254 164 Y C 0.833 176.834 175.900 0.168 0.000 1.176 164 Y CA 0.015 58.190 58.100 0.126 0.000 1.195 164 Y CB 1.349 39.829 38.460 0.034 0.000 1.190 164 Y HN 0.221 nan 8.280 nan 0.000 0.535 165 G N 1.446 110.436 108.800 0.316 0.000 2.198 165 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.257 165 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.257 165 G C 0.330 175.490 174.900 0.434 0.000 1.042 165 G CA 0.431 45.819 45.100 0.480 0.000 0.791 165 G HN 0.446 nan 8.290 nan 0.000 0.502 166 T N -3.048 111.697 114.554 0.319 0.000 2.849 166 T HA 0.635 4.984 4.350 -0.001 0.000 0.284 166 T C 1.572 176.418 174.700 0.244 0.000 1.004 166 T CA 0.786 63.036 62.100 0.250 0.000 1.021 166 T CB 1.818 70.777 68.868 0.152 0.000 1.013 166 T HN 2.116 nan 8.240 nan 0.000 0.527 167 G N -0.257 108.666 108.800 0.205 0.000 2.131 167 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.223 167 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.223 167 G C -0.183 174.777 174.900 0.099 0.000 0.990 167 G CA -0.007 45.188 45.100 0.157 0.000 0.671 167 G HN 1.121 nan 8.290 nan 0.000 0.521 168 Y N 1.298 121.605 120.300 0.013 0.000 2.683 168 Y HA 0.327 4.875 4.550 -0.002 0.000 0.340 168 Y C 1.077 176.984 175.900 0.011 0.000 1.245 168 Y CA 0.251 58.345 58.100 -0.009 0.000 1.485 168 Y CB 0.322 38.861 38.460 0.131 0.000 1.328 168 Y HN 0.964 nan 8.280 nan 0.000 0.603 169 c N 4.142 122.230 118.600 -0.852 0.000 3.285 169 c HA 0.862 5.431 4.570 -0.001 0.000 0.325 169 c C -1.277 172.282 174.090 -0.884 0.000 1.304 169 c CA -0.521 55.413 56.329 -0.660 0.000 1.319 169 c CB 1.234 43.570 42.510 -0.290 0.000 1.640 169 c HN 0.981 nan 8.230 nan 0.000 0.477 170 D N -0.483 119.620 120.400 -0.496 0.000 2.768 170 D HA 0.420 5.059 4.640 -0.001 0.000 0.327 170 D C 0.452 176.638 176.300 -0.191 0.000 1.302 170 D CA 0.257 54.076 54.000 -0.302 0.000 0.897 170 D CB 0.654 41.334 40.800 -0.201 0.000 1.420 170 D HN 0.878 nan 8.370 nan 0.000 0.494 171 S N -1.407 114.176 115.700 -0.194 0.000 2.607 171 S HA -0.071 4.398 4.470 -0.001 0.000 0.224 171 S C 0.782 175.284 174.600 -0.162 0.000 0.969 171 S CA 0.293 58.395 58.200 -0.163 0.000 0.927 171 S CB -0.335 62.744 63.200 -0.201 0.000 0.772 171 S HN 0.428 nan 8.310 nan 0.000 0.533 172 Q N 0.059 119.755 119.800 -0.174 0.000 2.319 172 Q HA 0.268 4.607 4.340 -0.001 0.000 0.202 172 Q C 0.518 176.464 176.000 -0.091 0.000 0.896 172 Q CA 0.025 55.745 55.803 -0.138 0.000 0.942 172 Q CB -0.669 27.983 28.738 -0.144 0.000 1.083 172 Q HN 0.646 nan 8.270 nan 0.000 0.510 173 c N 2.522 121.071 118.600 -0.085 0.000 4.167 173 c HA -0.110 4.459 4.570 -0.001 0.000 0.302 173 c C -1.983 172.092 174.090 -0.025 0.000 1.384 173 c CA -0.737 55.558 56.329 -0.056 0.000 2.041 173 c CB -2.123 40.356 42.510 -0.052 0.000 1.303 173 c HN 0.354 nan 8.230 nan 0.000 0.718 174 P HA 0.116 nan 4.420 nan 0.000 0.268 174 P C 0.347 177.671 177.300 0.041 0.000 1.204 174 P CA 0.772 63.887 63.100 0.025 0.000 0.768 174 P CB 0.592 32.343 31.700 0.085 0.000 0.842 175 K N 1.468 121.879 120.400 0.018 0.000 2.372 175 K HA 0.027 4.346 4.320 -0.001 0.000 0.200 175 K C 0.797 177.414 176.600 0.027 0.000 1.022 175 K CA 0.192 56.495 56.287 0.028 0.000 1.125 175 K CB 0.219 32.710 32.500 -0.015 0.000 0.855 175 K HN 0.502 nan 8.250 nan 0.000 0.524 176 D N 0.419 120.833 120.400 0.024 0.000 2.339 176 D HA -0.044 4.595 4.640 -0.001 0.000 0.217 176 D C 0.482 176.858 176.300 0.126 0.000 1.050 176 D CA -0.018 53.994 54.000 0.021 0.000 0.856 176 D CB 0.181 40.956 40.800 -0.041 0.000 0.922 176 D HN -0.055 nan 8.370 nan 0.000 0.518 177 I N 1.459 122.118 120.570 0.148 0.000 2.496 177 I HA 0.073 4.243 4.170 -0.001 0.000 0.285 177 I C 1.535 177.762 176.117 0.184 0.000 1.080 177 I CA -0.252 61.147 61.300 0.165 0.000 1.404 177 I CB 1.104 39.224 38.000 0.200 0.000 1.403 177 I HN -0.147 nan 8.210 nan 0.000 0.539 178 K N 4.207 124.680 120.400 0.123 0.000 2.137 178 K HA 0.086 4.405 4.320 -0.001 0.000 0.202 178 K C -0.246 176.178 176.600 -0.293 0.000 1.052 178 K CA 1.155 57.449 56.287 0.011 0.000 0.961 178 K CB 0.163 32.569 32.500 -0.157 0.000 0.741 178 K HN 0.287 nan 8.250 nan 0.000 0.452 179 F N 0.876 120.896 119.950 0.117 0.000 2.449 179 F HA 0.439 4.965 4.527 -0.002 0.000 0.342 179 F C -0.294 175.508 175.800 0.003 0.000 1.127 179 F CA -0.850 57.175 58.000 0.042 0.000 0.975 179 F CB 1.225 40.244 39.000 0.031 0.000 1.146 179 F HN -0.231 nan 8.300 nan 0.000 0.444 180 I N 3.250 123.850 120.570 0.050 0.000 2.569 180 I HA 0.289 4.459 4.170 -0.001 0.000 0.290 180 I C -0.552 175.379 176.117 -0.310 0.000 1.088 180 I CA -1.011 60.232 61.300 -0.095 0.000 1.047 180 I CB 1.847 39.790 38.000 -0.096 0.000 1.237 180 I HN 0.558 nan 8.210 nan 0.000 0.421 181 N N 4.054 122.373 118.700 -0.634 0.000 2.725 181 N HA -0.189 4.550 4.740 -0.001 0.000 0.249 181 N C 0.820 175.920 175.510 -0.683 0.000 1.103 181 N CA 1.510 53.729 53.050 -1.386 0.000 0.707 181 N CB -1.050 36.849 38.487 -0.979 0.000 1.043 181 N HN 1.189 nan 8.380 nan 0.000 0.553 182 G N -1.502 107.126 108.800 -0.286 0.000 2.155 182 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.257 182 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.257 182 G C -0.292 174.614 174.900 0.009 0.000 0.983 182 G CA 0.729 45.805 45.100 -0.041 0.000 0.676 182 G HN 0.585 nan 8.290 nan 0.000 0.528 183 E N -0.280 119.914 120.200 -0.010 0.000 2.266 183 E HA 0.653 5.002 4.350 -0.001 0.000 0.268 183 E C 0.313 176.897 176.600 -0.027 0.000 0.879 183 E CA -0.458 55.938 56.400 -0.006 0.000 0.762 183 E CB 1.821 31.467 29.700 -0.090 0.000 1.199 183 E HN 0.646 nan 8.360 nan 0.000 0.422 184 A N 2.346 125.061 122.820 -0.174 0.000 2.477 184 A HA 0.038 4.357 4.320 -0.001 0.000 0.246 184 A C 0.382 177.659 177.584 -0.511 0.000 1.078 184 A CA -0.162 51.456 52.037 -0.699 0.000 0.770 184 A CB -0.034 18.302 19.000 -1.107 0.000 1.011 184 A HN 0.560 nan 8.150 nan 0.000 0.494 185 N N 2.208 120.654 118.700 -0.423 0.000 3.243 185 N HA 0.113 4.852 4.740 -0.001 0.000 0.310 185 N C 0.784 176.235 175.510 -0.098 0.000 1.313 185 N CA 0.439 53.439 53.050 -0.082 0.000 1.204 185 N CB -0.123 38.444 38.487 0.132 0.000 1.483 185 N HN 0.536 nan 8.380 nan 0.000 0.553 186 V N -1.985 117.685 119.914 -0.406 0.000 3.649 186 V HA 0.427 4.546 4.120 -0.001 0.000 0.275 186 V C 1.129 177.170 176.094 -0.087 0.000 1.281 186 V CA -0.035 61.969 62.300 -0.493 0.000 1.143 186 V CB -0.674 30.593 31.823 -0.928 0.000 0.892 186 V HN 0.260 nan 8.190 nan 0.000 0.441 187 G N 0.964 109.734 108.800 -0.050 0.000 2.343 187 G HA2 0.271 4.230 3.960 -0.001 0.000 0.254 187 G HA3 0.271 4.230 3.960 -0.001 0.000 0.254 187 G C 0.327 175.236 174.900 0.016 0.000 1.277 187 G CA 0.176 45.246 45.100 -0.049 0.000 0.909 187 G HN 0.477 nan 8.290 nan 0.000 0.502 188 N N -0.279 118.437 118.700 0.027 0.000 2.721 188 N HA -0.145 4.594 4.740 -0.001 0.000 0.249 188 N C 0.132 175.704 175.510 0.104 0.000 1.072 188 N CA 0.669 53.740 53.050 0.035 0.000 0.710 188 N CB -0.846 37.621 38.487 -0.034 0.000 0.993 188 N HN 0.724 nan 8.380 nan 0.000 0.547 189 W N 0.725 122.024 121.300 -0.002 0.000 2.322 189 W HA 0.159 4.818 4.660 -0.002 0.000 0.328 189 W C -0.493 176.065 176.519 0.065 0.000 1.395 189 W CA 0.506 57.892 57.345 0.070 0.000 1.267 189 W CB 0.434 30.003 29.460 0.182 0.000 1.259 189 W HN 0.051 nan 8.180 nan 0.000 0.560 190 T N 6.538 120.777 114.554 -0.526 0.000 2.841 190 T HA 0.142 4.492 4.350 -0.001 0.000 0.285 190 T C -0.594 173.787 174.700 -0.532 0.000 0.991 190 T CA -0.585 61.293 62.100 -0.371 0.000 0.966 190 T CB 1.460 70.167 68.868 -0.268 0.000 0.962 190 T HN 0.305 nan 8.240 nan 0.000 0.438 191 E N 1.525 121.577 120.200 -0.248 0.000 2.360 191 E HA 0.225 4.574 4.350 -0.001 0.000 0.269 191 E C 0.750 177.252 176.600 -0.164 0.000 1.022 191 E CA -0.081 56.224 56.400 -0.159 0.000 0.887 191 E CB 0.698 30.380 29.700 -0.030 0.000 0.990 191 E HN 0.771 nan 8.360 nan 0.000 0.426 192 T N -0.669 113.789 114.554 -0.161 0.000 3.016 192 T HA 0.392 4.741 4.350 -0.001 0.000 0.271 192 T C 0.503 175.131 174.700 -0.120 0.000 0.968 192 T CA -0.039 61.979 62.100 -0.137 0.000 0.891 192 T CB 0.790 69.557 68.868 -0.168 0.000 1.149 192 T HN 0.507 nan 8.240 nan 0.000 0.524 193 G N 0.846 109.583 108.800 -0.105 0.000 2.488 193 G HA2 0.417 4.376 3.960 -0.001 0.000 0.301 193 G HA3 0.417 4.376 3.960 -0.001 0.000 0.301 193 G C 0.512 175.383 174.900 -0.048 0.000 1.339 193 G CA 0.081 45.124 45.100 -0.096 0.000 0.803 193 G HN 0.271 nan 8.290 nan 0.000 0.482 194 S N -0.769 114.915 115.700 -0.028 0.000 2.399 194 S HA -0.070 4.399 4.470 -0.001 0.000 0.231 194 S C 1.148 175.741 174.600 -0.012 0.000 1.022 194 S CA 1.659 59.850 58.200 -0.013 0.000 0.983 194 S CB -0.064 63.135 63.200 -0.002 0.000 0.803 194 S HN 0.447 nan 8.310 nan 0.000 0.480 195 N N 1.405 120.101 118.700 -0.008 0.000 2.177 195 N HA 0.164 4.903 4.740 -0.001 0.000 0.218 195 N C -0.327 175.235 175.510 0.086 0.000 1.182 195 N CA 0.647 53.715 53.050 0.029 0.000 0.882 195 N CB 1.487 39.982 38.487 0.013 0.000 1.052 195 N HN 0.715 nan 8.380 nan 0.000 0.519 196 T N -2.574 112.008 114.554 0.046 0.000 2.901 196 T HA 0.844 5.193 4.350 -0.001 0.000 0.293 196 T C 0.123 174.851 174.700 0.048 0.000 1.084 196 T CA -0.858 61.276 62.100 0.057 0.000 1.008 196 T CB 2.773 71.577 68.868 -0.108 0.000 1.170 196 T HN 0.002 nan 8.240 nan 0.000 0.509 197 G N 0.131 108.911 108.800 -0.033 0.000 2.663 197 G HA2 0.719 4.678 3.960 -0.001 0.000 0.299 197 G HA3 0.719 4.678 3.960 -0.001 0.000 0.299 197 G C -0.977 173.354 174.900 -0.949 0.000 1.372 197 G CA -0.368 44.354 45.100 -0.630 0.000 0.781 197 G HN 1.251 nan 8.290 nan 0.000 0.491 198 T N -2.454 111.384 114.554 -1.192 0.000 2.906 198 T HA 0.815 5.164 4.350 -0.001 0.000 0.295 198 T C 0.265 174.594 174.700 -0.618 0.000 1.061 198 T CA 0.026 61.701 62.100 -0.708 0.000 1.000 198 T CB 1.945 70.613 68.868 -0.334 0.000 1.103 198 T HN 1.420 nan 8.240 nan 0.000 0.486 199 G N -0.080 108.670 108.800 -0.083 0.000 3.016 199 G HA2 0.510 4.469 3.960 -0.001 0.000 0.270 199 G HA3 0.510 4.469 3.960 -0.001 0.000 0.270 199 G C 0.854 175.755 174.900 0.002 0.000 1.352 199 G CA -0.232 44.964 45.100 0.161 0.000 1.060 199 G HN 1.055 nan 8.290 nan 0.000 0.538 200 S N -1.891 113.764 115.700 -0.074 0.000 2.527 200 S HA 0.189 4.659 4.470 -0.001 0.000 0.222 200 S C 0.176 174.598 174.600 -0.298 0.000 0.985 200 S CA 0.199 58.254 58.200 -0.241 0.000 0.921 200 S CB -0.329 62.642 63.200 -0.382 0.000 0.772 200 S HN 0.397 nan 8.310 nan 0.000 0.529 201 Y N 0.711 121.009 120.300 -0.003 0.000 2.446 201 Y HA 0.687 5.236 4.550 -0.002 0.000 0.338 201 Y C 0.961 176.856 175.900 -0.009 0.000 1.055 201 Y CA -0.812 57.279 58.100 -0.016 0.000 1.101 201 Y CB 1.775 40.218 38.460 -0.029 0.000 1.221 201 Y HN 0.206 nan 8.280 nan 0.000 0.460 202 G N -0.161 108.740 108.800 0.167 0.000 2.597 202 G HA2 0.506 4.465 3.960 -0.001 0.000 0.317 202 G HA3 0.506 4.465 3.960 -0.001 0.000 0.317 202 G C -1.347 173.583 174.900 0.049 0.000 1.230 202 G CA -0.745 44.404 45.100 0.081 0.000 0.996 202 G HN 0.428 nan 8.290 nan 0.000 0.490 203 T N -1.198 113.364 114.554 0.014 0.000 2.949 203 T HA 0.475 4.824 4.350 -0.001 0.000 0.300 203 T C -0.826 173.830 174.700 -0.073 0.000 0.988 203 T CA -0.472 61.612 62.100 -0.027 0.000 0.993 203 T CB -0.051 68.808 68.868 -0.015 0.000 0.984 203 T HN 0.611 nan 8.240 nan 0.000 0.442 204 c N 4.831 123.389 118.600 -0.071 0.000 2.456 204 c HA 0.961 5.530 4.570 -0.001 0.000 0.325 204 c C 0.254 174.289 174.090 -0.091 0.000 1.217 204 c CA -0.807 55.472 56.329 -0.083 0.000 1.687 204 c CB -0.639 41.839 42.510 -0.053 0.000 2.270 204 c HN 1.201 nan 8.230 nan 0.000 0.499 205 c N 0.329 118.866 118.600 -0.105 0.000 3.292 205 c HA 0.690 5.259 4.570 -0.001 0.000 0.338 205 c C -0.250 173.804 174.090 -0.061 0.000 1.323 205 c CA -0.639 55.642 56.329 -0.081 0.000 1.232 205 c CB 0.279 42.728 42.510 -0.100 0.000 1.517 205 c HN 0.786 nan 8.230 nan 0.000 0.470 206 S N 1.027 116.709 115.700 -0.029 0.000 2.566 206 S HA 0.405 4.874 4.470 -0.001 0.000 0.280 206 S C -0.236 174.377 174.600 0.022 0.000 1.343 206 S CA 0.212 58.420 58.200 0.014 0.000 1.036 206 S CB 0.271 63.482 63.200 0.018 0.000 0.866 206 S HN 0.879 nan 8.310 nan 0.000 0.526 207 E N 0.950 121.207 120.200 0.095 0.000 2.304 207 E HA 0.448 4.797 4.350 -0.001 0.000 0.277 207 E C -1.565 175.178 176.600 0.238 0.000 0.898 207 E CA -0.697 55.781 56.400 0.130 0.000 0.764 207 E CB 1.124 30.853 29.700 0.048 0.000 1.216 207 E HN 0.453 nan 8.360 nan 0.000 0.419 208 M N 4.405 124.141 119.600 0.227 0.000 2.044 208 M HA 0.340 4.820 4.480 -0.001 0.000 0.333 208 M C -1.686 174.821 176.300 0.344 0.000 1.004 208 M CA -0.390 55.083 55.300 0.288 0.000 0.954 208 M CB 1.149 33.874 32.600 0.208 0.000 1.468 208 M HN 0.240 nan 8.290 nan 0.000 0.414 209 D N 6.310 126.951 120.400 0.401 0.000 2.453 209 D HA 0.196 4.835 4.640 -0.001 0.000 0.223 209 D C 1.225 177.801 176.300 0.461 0.000 1.183 209 D CA 0.203 54.443 54.000 0.399 0.000 0.933 209 D CB 0.348 41.362 40.800 0.357 0.000 1.038 209 D HN 0.717 nan 8.370 nan 0.000 0.513 210 I N 0.390 121.215 120.570 0.426 0.000 2.286 210 I HA -0.101 4.068 4.170 -0.001 0.000 0.248 210 I C 0.873 177.406 176.117 0.694 0.000 1.115 210 I CA 0.907 62.490 61.300 0.471 0.000 1.392 210 I CB 0.291 38.455 38.000 0.272 0.000 1.065 210 I HN 0.346 nan 8.210 nan 0.000 0.418 211 W N 1.892 123.419 121.300 0.377 0.000 3.423 211 W HA 0.354 5.008 4.660 -0.010 0.000 0.330 211 W C -1.522 175.249 176.519 0.419 0.000 1.102 211 W CA -0.531 57.088 57.345 0.457 0.000 1.261 211 W CB 1.375 31.160 29.460 0.542 0.000 1.283 211 W HN -0.122 nan 8.180 nan 0.000 0.447 212 E N 3.880 124.110 120.200 0.049 0.000 2.216 212 E HA 0.698 5.048 4.350 -0.001 0.000 0.260 212 E C -0.669 175.729 176.600 -0.337 0.000 0.880 212 E CA -0.345 56.067 56.400 0.020 0.000 0.765 212 E CB 2.118 31.967 29.700 0.249 0.000 1.174 212 E HN 0.424 nan 8.360 nan 0.000 0.417 213 A N 3.308 125.904 122.820 -0.373 0.000 2.608 213 A HA 0.642 4.961 4.320 -0.001 0.000 0.292 213 A C -1.453 176.013 177.584 -0.196 0.000 1.066 213 A CA -0.954 50.824 52.037 -0.431 0.000 0.676 213 A CB 1.443 19.918 19.000 -0.876 0.000 1.277 213 A HN 0.688 nan 8.150 nan 0.000 0.413 214 N N -0.961 117.639 118.700 -0.167 0.000 3.278 214 N HA 0.371 5.110 4.740 -0.001 0.000 0.307 214 N C -0.007 175.484 175.510 -0.032 0.000 1.551 214 N CA -0.215 52.776 53.050 -0.098 0.000 0.794 214 N CB 0.142 38.515 38.487 -0.191 0.000 1.770 214 N HN 0.492 nan 8.380 nan 0.000 0.612 215 N N -1.569 117.117 118.700 -0.023 0.000 2.571 215 N HA -0.064 4.675 4.740 -0.001 0.000 0.189 215 N C 0.134 175.627 175.510 -0.028 0.000 1.154 215 N CA 0.840 53.900 53.050 0.017 0.000 0.907 215 N CB -0.019 38.480 38.487 0.021 0.000 0.977 215 N HN 0.726 nan 8.380 nan 0.000 0.449 216 D N -0.858 119.492 120.400 -0.084 0.000 2.277 216 D HA 0.315 4.954 4.640 -0.001 0.000 0.209 216 D C -0.156 176.070 176.300 -0.124 0.000 0.970 216 D CA 0.561 54.492 54.000 -0.115 0.000 0.874 216 D CB 0.358 41.056 40.800 -0.170 0.000 0.982 216 D HN 0.341 nan 8.370 nan 0.000 0.504 217 A N -0.651 122.088 122.820 -0.135 0.000 2.612 217 A HA 0.788 5.107 4.320 -0.001 0.000 0.293 217 A C -1.604 175.894 177.584 -0.144 0.000 1.075 217 A CA -0.238 51.722 52.037 -0.128 0.000 0.680 217 A CB 1.490 20.360 19.000 -0.218 0.000 1.279 217 A HN 0.235 nan 8.150 nan 0.000 0.411 218 A N -0.215 122.551 122.820 -0.090 0.000 2.539 218 A HA 1.039 5.358 4.320 -0.001 0.000 0.296 218 A C -0.453 177.134 177.584 0.004 0.000 1.073 218 A CA 0.000 51.909 52.037 -0.214 0.000 0.700 218 A CB 1.455 20.232 19.000 -0.371 0.000 1.296 218 A HN 2.651 nan 8.150 nan 0.000 0.405 219 A N 0.483 123.312 122.820 0.015 0.000 2.515 219 A HA 0.864 5.183 4.320 -0.001 0.000 0.298 219 A C -1.000 176.806 177.584 0.369 0.000 1.059 219 A CA -0.500 51.664 52.037 0.212 0.000 0.698 219 A CB 0.890 20.000 19.000 0.184 0.000 1.289 219 A HN 1.939 nan 8.150 nan 0.000 0.404 220 F N -0.387 119.738 119.950 0.292 0.000 2.520 220 F HA 0.889 5.412 4.527 -0.007 0.000 0.322 220 F C -0.442 175.510 175.800 0.254 0.000 1.103 220 F CA -0.617 57.563 58.000 0.301 0.000 0.926 220 F CB 2.363 41.557 39.000 0.322 0.000 1.154 220 F HN 0.341 nan 8.300 nan 0.000 0.453 221 T N 3.896 118.640 114.554 0.316 0.000 3.335 221 T HA 0.328 4.678 4.350 -0.001 0.000 0.321 221 T C -3.123 171.680 174.700 0.171 0.000 0.960 221 T CA -1.101 61.068 62.100 0.115 0.000 1.034 221 T CB 1.846 70.745 68.868 0.051 0.000 1.040 221 T HN 0.413 nan 8.240 nan 0.000 0.454 222 P HA 0.255 nan 4.420 nan 0.000 0.276 222 P C -0.852 176.558 177.300 0.183 0.000 1.230 222 P CA -0.343 62.931 63.100 0.290 0.000 0.776 222 P CB 0.554 32.519 31.700 0.440 0.000 0.888 223 H N 3.428 122.660 119.070 0.270 0.000 2.791 223 H HA 0.273 4.829 4.556 -0.000 0.000 0.272 223 H C -2.216 173.195 175.328 0.138 0.000 1.188 223 H CA -1.743 54.438 56.048 0.221 0.000 1.436 223 H CB 1.502 31.335 29.762 0.118 0.000 1.467 223 H HN 0.348 nan 8.280 nan 0.000 0.500 224 P HA 0.169 nan 4.420 nan 0.000 0.277 224 P C -0.127 177.200 177.300 0.046 0.000 1.240 224 P CA -0.286 62.844 63.100 0.050 0.000 0.798 224 P CB 1.331 32.967 31.700 -0.108 0.000 0.979 225 c N 0.834 119.444 118.600 0.016 0.000 2.667 225 c HA 0.397 4.966 4.570 -0.001 0.000 0.323 225 c C 2.156 176.240 174.090 -0.010 0.000 1.214 225 c CA -0.032 56.299 56.329 0.004 0.000 1.721 225 c CB 1.306 43.812 42.510 -0.007 0.000 2.275 225 c HN 0.686 nan 8.230 nan 0.000 0.491 226 T N -1.682 112.867 114.554 -0.008 0.000 3.035 226 T HA -0.012 4.337 4.350 -0.001 0.000 0.268 226 T C 0.743 175.436 174.700 -0.011 0.000 1.109 226 T CA 1.245 63.340 62.100 -0.009 0.000 1.119 226 T CB -0.640 68.227 68.868 -0.001 0.000 0.900 226 T HN 0.867 nan 8.240 nan 0.000 0.503 227 T N 1.173 115.719 114.554 -0.013 0.000 2.862 227 T HA 0.532 4.881 4.350 -0.001 0.000 0.276 227 T C 0.034 174.724 174.700 -0.017 0.000 0.974 227 T CA -0.494 61.598 62.100 -0.014 0.000 0.966 227 T CB 1.380 70.240 68.868 -0.014 0.000 1.072 227 T HN 0.374 nan 8.240 nan 0.000 0.538 228 T N -2.039 112.504 114.554 -0.017 0.000 2.809 228 T HA 0.669 5.018 4.350 -0.001 0.000 0.284 228 T C 0.516 175.203 174.700 -0.022 0.000 0.992 228 T CA 0.032 62.120 62.100 -0.021 0.000 0.957 228 T CB 0.531 69.388 68.868 -0.020 0.000 0.942 228 T HN 1.948 nan 8.240 nan 0.000 0.439 229 G N 2.178 110.961 108.800 -0.028 0.000 2.828 229 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.463 229 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.463 229 G C -0.496 174.388 174.900 -0.025 0.000 1.394 229 G CA -0.531 44.552 45.100 -0.029 0.000 0.862 229 G HN 1.052 nan 8.290 nan 0.000 0.540 230 Q N 0.245 120.035 119.800 -0.017 0.000 2.289 230 Q HA 0.447 4.786 4.340 -0.001 0.000 0.273 230 Q C -0.399 175.614 176.000 0.022 0.000 1.029 230 Q CA 0.935 56.732 55.803 -0.011 0.000 0.896 230 Q CB 0.203 28.951 28.738 0.016 0.000 1.182 230 Q HN 0.644 nan 8.270 nan 0.000 0.385 231 T N 5.492 120.042 114.554 -0.006 0.000 2.928 231 T HA 0.341 4.691 4.350 -0.001 0.000 0.296 231 T C -0.448 174.236 174.700 -0.028 0.000 1.000 231 T CA -0.614 61.484 62.100 -0.003 0.000 0.989 231 T CB 1.285 70.147 68.868 -0.010 0.000 1.005 231 T HN 0.558 nan 8.240 nan 0.000 0.442 232 R N 1.762 122.231 120.500 -0.052 0.000 2.390 232 R HA 0.592 4.931 4.340 -0.001 0.000 0.291 232 R C -0.135 176.149 176.300 -0.026 0.000 1.070 232 R CA -0.456 55.590 56.100 -0.090 0.000 1.014 232 R CB 0.131 30.281 30.300 -0.251 0.000 1.007 232 R HN 0.882 nan 8.270 nan 0.000 0.466 233 c N 1.550 120.176 118.600 0.043 0.000 2.707 233 c HA 0.904 5.473 4.570 -0.001 0.000 0.313 233 c C -0.459 173.739 174.090 0.179 0.000 1.209 233 c CA -0.766 55.610 56.329 0.078 0.000 1.635 233 c CB 1.429 43.957 42.510 0.030 0.000 2.206 233 c HN 0.897 nan 8.230 nan 0.000 0.485 234 S N 1.242 117.020 115.700 0.131 0.000 2.618 234 S HA 0.943 5.412 4.470 -0.001 0.000 0.277 234 S C 0.307 174.916 174.600 0.015 0.000 1.138 234 S CA 0.291 58.537 58.200 0.076 0.000 0.844 234 S CB 0.862 64.105 63.200 0.072 0.000 1.127 234 S HN 2.972 nan 8.310 nan 0.000 0.474 235 G N 1.736 110.522 108.800 -0.024 0.000 2.596 235 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.295 235 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.295 235 G C 0.093 174.978 174.900 -0.025 0.000 1.240 235 G CA 0.814 45.898 45.100 -0.028 0.000 0.985 235 G HN 0.786 nan 8.290 nan 0.000 0.555 236 D N 0.776 121.162 120.400 -0.024 0.000 2.264 236 D HA 0.039 4.678 4.640 -0.001 0.000 0.208 236 D C 1.959 178.236 176.300 -0.038 0.000 0.966 236 D CA 1.215 55.195 54.000 -0.033 0.000 0.864 236 D CB -0.306 40.477 40.800 -0.027 0.000 0.933 236 D HN 0.397 nan 8.370 nan 0.000 0.499 237 D N -0.365 120.020 120.400 -0.024 0.000 2.218 237 D HA -0.095 4.544 4.640 -0.001 0.000 0.204 237 D C 1.693 177.972 176.300 -0.036 0.000 0.976 237 D CA 0.523 54.508 54.000 -0.025 0.000 0.853 237 D CB -0.221 40.576 40.800 -0.005 0.000 0.939 237 D HN 0.242 nan 8.370 nan 0.000 0.481 238 c N 0.947 119.528 118.600 -0.031 0.000 2.500 238 c HA 0.330 4.900 4.570 -0.001 0.000 0.273 238 c C 1.367 175.419 174.090 -0.064 0.000 1.428 238 c CA -0.785 55.522 56.329 -0.037 0.000 1.766 238 c CB -1.235 41.262 42.510 -0.022 0.000 1.817 238 c HN 0.225 nan 8.230 nan 0.000 0.543 239 A N 1.331 124.104 122.820 -0.078 0.000 2.488 239 A HA 0.328 4.647 4.320 -0.001 0.000 0.249 239 A C 0.336 177.832 177.584 -0.147 0.000 1.083 239 A CA 0.024 52.000 52.037 -0.102 0.000 0.768 239 A CB 0.101 19.037 19.000 -0.107 0.000 1.017 239 A HN 0.633 nan 8.150 nan 0.000 0.496 240 R N 2.635 123.047 120.500 -0.147 0.000 2.538 240 R HA 0.013 4.352 4.340 -0.001 0.000 0.282 240 R C 0.452 176.552 176.300 -0.333 0.000 1.009 240 R CA 0.570 56.560 56.100 -0.184 0.000 1.063 240 R CB 0.057 30.275 30.300 -0.137 0.000 0.945 240 R HN 0.991 nan 8.270 nan 0.000 0.414 241 N N -0.399 118.058 118.700 -0.405 0.000 1.710 241 N HA -0.248 4.491 4.740 -0.001 0.000 0.213 241 N C 1.209 176.137 175.510 -0.970 0.000 1.023 241 N CA 2.605 55.153 53.050 -0.836 0.000 4.075 241 N CB -1.281 36.383 38.487 -1.371 0.000 0.686 241 N HN 0.740 nan 8.380 nan 0.000 0.276 242 T N -1.649 112.439 114.554 -0.776 0.000 3.067 242 T HA 0.357 4.706 4.350 -0.001 0.000 0.257 242 T C 1.252 175.808 174.700 -0.241 0.000 1.105 242 T CA 1.148 62.926 62.100 -0.537 0.000 1.104 242 T CB -0.002 68.656 68.868 -0.349 0.000 0.925 242 T HN 0.535 nan 8.240 nan 0.000 0.498 243 G N 1.141 109.813 108.800 -0.212 0.000 2.829 243 G HA2 0.477 4.437 3.960 -0.001 0.000 0.173 243 G HA3 0.477 4.437 3.960 -0.001 0.000 0.173 243 G C 0.843 175.693 174.900 -0.082 0.000 1.476 243 G CA -0.576 44.456 45.100 -0.114 0.000 1.072 243 G HN 0.303 nan 8.290 nan 0.000 0.577 244 L N -0.752 120.437 121.223 -0.058 0.000 2.201 244 L HA 0.063 4.402 4.340 -0.001 0.000 0.212 244 L C 0.549 177.401 176.870 -0.031 0.000 1.105 244 L CA 0.353 55.172 54.840 -0.035 0.000 0.775 244 L CB -0.366 41.675 42.059 -0.029 0.000 0.913 244 L HN 0.151 nan 8.230 nan 0.000 0.440 245 c N -0.600 117.971 118.600 -0.049 0.000 2.561 245 c HA 0.277 4.846 4.570 -0.001 0.000 0.319 245 c C 0.221 174.304 174.090 -0.011 0.000 1.198 245 c CA -1.214 55.102 56.329 -0.022 0.000 1.665 245 c CB 1.742 44.230 42.510 -0.035 0.000 2.258 245 c HN 0.212 nan 8.230 nan 0.000 0.493 246 D N 0.986 121.435 120.400 0.081 0.000 2.383 246 D HA 0.280 4.919 4.640 -0.001 0.000 0.245 246 D C 1.149 177.584 176.300 0.226 0.000 1.263 246 D CA 0.223 54.324 54.000 0.169 0.000 0.936 246 D CB 0.655 41.619 40.800 0.274 0.000 1.053 246 D HN 0.746 nan 8.370 nan 0.000 0.507 247 G N 3.171 112.024 108.800 0.089 0.000 2.464 247 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.217 247 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.217 247 G C 1.156 176.164 174.900 0.180 0.000 1.138 247 G CA 0.129 45.264 45.100 0.059 0.000 0.793 247 G HN 0.425 nan 8.290 nan 0.000 0.539 248 D N 0.470 120.990 120.400 0.200 0.000 2.162 248 D HA 0.207 4.846 4.640 -0.001 0.000 0.203 248 D C 1.765 178.121 176.300 0.093 0.000 0.967 248 D CA 1.200 55.301 54.000 0.169 0.000 0.840 248 D CB -0.201 40.732 40.800 0.222 0.000 0.972 248 D HN 0.464 nan 8.370 nan 0.000 0.482 249 G N -0.173 108.642 108.800 0.026 0.000 2.829 249 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.628 249 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.628 249 G C -0.200 174.586 174.900 -0.189 0.000 1.412 249 G CA -0.373 44.517 45.100 -0.350 0.000 0.864 249 G HN 0.474 nan 8.290 nan 0.000 0.544 250 c N 2.727 121.108 118.600 -0.365 0.000 2.176 250 c HA 0.612 5.181 4.570 -0.001 0.000 0.329 250 c C 0.351 174.306 174.090 -0.224 0.000 1.113 250 c CA -0.427 55.612 56.329 -0.484 0.000 1.562 250 c CB -1.569 40.221 42.510 -1.201 0.000 2.040 250 c HN 0.825 nan 8.230 nan 0.000 0.460 251 D N 3.057 123.404 120.400 -0.088 0.000 2.225 251 D HA 0.222 4.861 4.640 -0.001 0.000 0.249 251 D C -0.880 175.440 176.300 0.033 0.000 1.052 251 D CA -0.471 53.514 54.000 -0.026 0.000 0.909 251 D CB 1.283 42.107 40.800 0.039 0.000 1.186 251 D HN 0.536 nan 8.370 nan 0.000 0.431 252 F N 1.811 121.576 119.950 -0.307 0.000 2.366 252 F HA 0.210 4.753 4.527 0.027 0.000 0.366 252 F C -0.503 175.202 175.800 -0.157 0.000 1.096 252 F CA -0.944 56.852 58.000 -0.340 0.000 1.060 252 F CB 0.867 39.329 39.000 -0.896 0.000 1.282 252 F HN 0.240 nan 8.300 nan 0.000 0.450 253 N N 3.326 122.070 118.700 0.073 0.000 2.446 253 N HA 0.151 4.890 4.740 -0.001 0.000 0.265 253 N C 0.377 175.991 175.510 0.173 0.000 0.975 253 N CA -0.117 53.052 53.050 0.198 0.000 0.928 253 N CB 1.931 40.496 38.487 0.129 0.000 1.160 253 N HN 0.543 nan 8.380 nan 0.000 0.495 254 S N 2.689 118.619 115.700 0.383 0.000 2.387 254 S HA -0.133 4.336 4.470 -0.001 0.000 0.230 254 S C 1.360 176.090 174.600 0.217 0.000 1.035 254 S CA 0.941 59.351 58.200 0.350 0.000 1.014 254 S CB -0.332 63.154 63.200 0.476 0.000 0.836 254 S HN 0.676 nan 8.310 nan 0.000 0.466 255 F N 2.149 122.161 119.950 0.104 0.000 2.128 255 F HA 0.048 4.573 4.527 -0.003 0.000 0.295 255 F C 2.410 178.216 175.800 0.009 0.000 1.100 255 F CA 1.272 59.303 58.000 0.053 0.000 1.260 255 F CB -0.327 38.693 39.000 0.034 0.000 1.009 255 F HN -0.024 nan 8.300 nan 0.000 0.476 256 R N -0.406 120.290 120.500 0.326 0.000 2.127 256 R HA -0.164 4.175 4.340 -0.001 0.000 0.238 256 R C 1.569 177.925 176.300 0.093 0.000 1.134 256 R CA 1.433 57.621 56.100 0.147 0.000 0.975 256 R CB -0.130 30.201 30.300 0.051 0.000 0.865 256 R HN 0.206 nan 8.270 nan 0.000 0.447 257 M N -0.674 118.938 119.600 0.021 0.000 2.563 257 M HA 0.191 4.670 4.480 -0.001 0.000 0.231 257 M C 0.914 177.201 176.300 -0.022 0.000 1.136 257 M CA 0.667 55.950 55.300 -0.028 0.000 1.026 257 M CB 0.388 32.764 32.600 -0.373 0.000 1.597 257 M HN 0.445 nan 8.290 nan 0.000 0.495 258 G N 0.404 109.169 108.800 -0.058 0.000 2.163 258 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.213 258 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.213 258 G C -0.184 174.637 174.900 -0.132 0.000 0.991 258 G CA -0.034 45.003 45.100 -0.104 0.000 0.653 258 G HN 0.432 nan 8.290 nan 0.000 0.518 259 D N 0.712 121.044 120.400 -0.114 0.000 2.472 259 D HA 0.396 5.035 4.640 -0.001 0.000 0.234 259 D C 1.324 177.560 176.300 -0.106 0.000 1.088 259 D CA -0.532 53.428 54.000 -0.067 0.000 0.882 259 D CB 0.429 41.239 40.800 0.017 0.000 1.037 259 D HN 0.333 nan 8.370 nan 0.000 0.520 260 K N 0.933 121.187 120.400 -0.243 0.000 2.444 260 K HA 0.038 4.357 4.320 -0.001 0.000 0.193 260 K C 1.040 177.654 176.600 0.022 0.000 1.024 260 K CA 0.402 56.483 56.287 -0.343 0.000 1.077 260 K CB 0.404 32.553 32.500 -0.584 0.000 0.833 260 K HN 0.309 nan 8.250 nan 0.000 0.517 261 T N -2.681 111.910 114.554 0.060 0.000 3.145 261 T HA 0.112 4.461 4.350 -0.001 0.000 0.281 261 T C 0.971 175.741 174.700 0.116 0.000 1.003 261 T CA -0.539 61.609 62.100 0.079 0.000 0.901 261 T CB -0.276 68.618 68.868 0.044 0.000 1.112 261 T HN 0.063 nan 8.240 nan 0.000 0.535 262 F N 1.922 121.877 119.950 0.008 0.000 2.149 262 F HA 0.528 5.052 4.527 -0.004 0.000 0.294 262 F C 0.352 176.109 175.800 -0.071 0.000 1.095 262 F CA -0.155 57.836 58.000 -0.016 0.000 1.276 262 F CB 0.223 39.239 39.000 0.026 0.000 1.023 262 F HN 0.214 nan 8.300 nan 0.000 0.480 263 L N 0.625 121.777 121.223 -0.118 0.000 2.409 263 L HA 0.698 5.037 4.340 -0.001 0.000 0.272 263 L C -0.518 176.298 176.870 -0.091 0.000 0.980 263 L CA 0.181 54.856 54.840 -0.275 0.000 0.826 263 L CB 1.464 43.436 42.059 -0.146 0.000 1.268 263 L HN 0.334 nan 8.230 nan 0.000 0.407 264 G N 3.080 111.799 108.800 -0.136 0.000 2.343 264 G HA2 0.077 4.036 3.960 -0.001 0.000 0.289 264 G HA3 0.077 4.036 3.960 -0.001 0.000 0.289 264 G C -1.791 173.067 174.900 -0.070 0.000 1.295 264 G CA -1.130 43.933 45.100 -0.061 0.000 0.869 264 G HN 0.520 nan 8.290 nan 0.000 0.522 265 K N 0.374 120.751 120.400 -0.039 0.000 2.447 265 K HA 0.405 4.724 4.320 -0.001 0.000 0.281 265 K C 1.310 177.884 176.600 -0.043 0.000 1.031 265 K CA 1.103 57.370 56.287 -0.033 0.000 1.019 265 K CB 0.774 33.261 32.500 -0.021 0.000 0.918 265 K HN 1.965 nan 8.250 nan 0.000 0.476 266 G N 2.583 111.352 108.800 -0.051 0.000 2.166 266 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.260 266 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.260 266 G C 0.296 175.152 174.900 -0.075 0.000 0.986 266 G CA 0.273 45.341 45.100 -0.054 0.000 0.683 266 G HN 0.377 nan 8.290 nan 0.000 0.527 267 M N -0.703 118.831 119.600 -0.111 0.000 2.116 267 M HA 0.371 4.850 4.480 -0.001 0.000 0.235 267 M C 2.114 178.286 176.300 -0.213 0.000 1.193 267 M CA 0.423 55.640 55.300 -0.139 0.000 0.959 267 M CB -1.058 31.455 32.600 -0.146 0.000 1.313 267 M HN 0.005 nan 8.290 nan 0.000 0.530 268 T N 0.577 114.970 114.554 -0.267 0.000 2.684 268 T HA -0.028 4.321 4.350 -0.001 0.000 0.267 268 T C 0.710 175.125 174.700 -0.475 0.000 1.036 268 T CA 1.028 62.939 62.100 -0.317 0.000 1.148 268 T CB -0.121 68.574 68.868 -0.289 0.000 0.863 268 T HN 0.366 nan 8.240 nan 0.000 0.436 269 V N 2.872 122.325 119.914 -0.768 0.000 2.318 269 V HA 0.276 4.396 4.120 -0.001 0.000 0.271 269 V C -0.412 175.304 176.094 -0.629 0.000 1.030 269 V CA -1.050 60.728 62.300 -0.870 0.000 0.844 269 V CB 1.213 32.219 31.823 -1.362 0.000 1.015 269 V HN 0.264 nan 8.190 nan 0.000 0.460 270 D N 3.917 124.061 120.400 -0.427 0.000 2.411 270 D HA 0.122 4.761 4.640 -0.001 0.000 0.225 270 D C 1.383 177.624 176.300 -0.099 0.000 1.156 270 D CA -0.126 53.748 54.000 -0.209 0.000 0.874 270 D CB 1.549 42.278 40.800 -0.120 0.000 1.034 270 D HN 0.638 nan 8.370 nan 0.000 0.502 271 T N -0.409 114.116 114.554 -0.049 0.000 3.160 271 T HA -0.088 4.261 4.350 -0.001 0.000 0.257 271 T C 1.608 176.384 174.700 0.128 0.000 1.147 271 T CA 0.573 62.763 62.100 0.149 0.000 1.064 271 T CB -0.225 68.725 68.868 0.137 0.000 0.949 271 T HN 0.240 nan 8.240 nan 0.000 0.526 272 S N 0.031 115.765 115.700 0.056 0.000 2.561 272 S HA 0.212 4.681 4.470 -0.001 0.000 0.225 272 S C 0.492 175.125 174.600 0.055 0.000 0.977 272 S CA -0.315 57.910 58.200 0.042 0.000 0.926 272 S CB -0.227 62.980 63.200 0.012 0.000 0.769 272 S HN 0.574 nan 8.310 nan 0.000 0.533 273 K N 0.915 121.371 120.400 0.093 0.000 2.444 273 K HA 0.583 4.902 4.320 -0.001 0.000 0.252 273 K C -3.222 173.470 176.600 0.154 0.000 0.993 273 K CA -2.646 53.694 56.287 0.088 0.000 0.847 273 K CB 1.463 34.000 32.500 0.062 0.000 1.340 273 K HN -0.087 nan 8.250 nan 0.000 0.446 274 P HA 0.099 nan 4.420 nan 0.000 0.269 274 P C -1.177 176.187 177.300 0.107 0.000 1.215 274 P CA -0.014 63.082 63.100 -0.006 0.000 0.780 274 P CB 0.257 31.932 31.700 -0.042 0.000 0.898 275 F N -2.655 117.252 119.950 -0.073 0.000 2.779 275 F HA 0.654 5.179 4.527 -0.002 0.000 0.316 275 F C -1.036 174.660 175.800 -0.173 0.000 1.164 275 F CA -0.978 56.965 58.000 -0.096 0.000 0.924 275 F CB 0.590 39.542 39.000 -0.080 0.000 1.348 275 F HN -0.016 nan 8.300 nan 0.000 0.467 276 T N 1.633 116.200 114.554 0.020 0.000 2.824 276 T HA 0.665 5.015 4.350 -0.001 0.000 0.280 276 T C -1.034 173.535 174.700 -0.219 0.000 0.995 276 T CA -0.577 61.395 62.100 -0.214 0.000 1.009 276 T CB 1.694 70.469 68.868 -0.154 0.000 0.955 276 T HN 0.563 nan 8.240 nan 0.000 0.452 277 V N 3.752 123.292 119.914 -0.623 0.000 2.444 277 V HA 0.465 4.584 4.120 -0.001 0.000 0.294 277 V C -0.336 175.412 176.094 -0.576 0.000 1.022 277 V CA -0.770 61.124 62.300 -0.677 0.000 0.850 277 V CB 1.755 32.904 31.823 -1.124 0.000 0.992 277 V HN 0.691 nan 8.190 nan 0.000 0.426 278 V N 3.854 123.456 119.914 -0.521 0.000 2.459 278 V HA 0.638 4.757 4.120 -0.001 0.000 0.295 278 V C 0.122 176.006 176.094 -0.350 0.000 1.029 278 V CA -0.210 61.854 62.300 -0.393 0.000 0.874 278 V CB 2.138 33.608 31.823 -0.589 0.000 0.985 278 V HN 0.940 nan 8.190 nan 0.000 0.438 279 T N 5.055 119.507 114.554 -0.170 0.000 2.881 279 T HA 0.512 4.861 4.350 -0.001 0.000 0.291 279 T C -0.732 173.785 174.700 -0.305 0.000 0.990 279 T CA -0.584 61.331 62.100 -0.309 0.000 0.976 279 T CB 1.402 70.147 68.868 -0.205 0.000 0.970 279 T HN 0.691 nan 8.240 nan 0.000 0.438 280 Q N 1.796 121.345 119.800 -0.418 0.000 2.337 280 Q HA 0.564 4.904 4.340 -0.001 0.000 0.266 280 Q C -1.261 174.505 176.000 -0.391 0.000 1.023 280 Q CA -0.730 54.934 55.803 -0.232 0.000 0.829 280 Q CB 2.099 30.794 28.738 -0.072 0.000 1.306 280 Q HN 0.587 nan 8.270 nan 0.000 0.449 281 F N 2.385 122.386 119.950 0.084 0.000 2.307 281 F HA 0.321 4.858 4.527 0.017 0.000 0.369 281 F C -0.734 175.112 175.800 0.077 0.000 1.076 281 F CA -0.702 57.351 58.000 0.089 0.000 1.149 281 F CB 0.561 39.619 39.000 0.097 0.000 1.410 281 F HN 0.257 nan 8.300 nan 0.000 0.481 282 L N 2.440 123.763 121.223 0.167 0.000 2.334 282 L HA 0.552 4.891 4.340 -0.001 0.000 0.277 282 L C 0.657 177.603 176.870 0.126 0.000 1.075 282 L CA -0.163 54.751 54.840 0.123 0.000 0.804 282 L CB 1.457 43.561 42.059 0.074 0.000 1.174 282 L HN 0.581 nan 8.230 nan 0.000 0.438 283 T N -2.226 112.389 114.554 0.103 0.000 2.952 283 T HA 0.266 4.615 4.350 -0.001 0.000 0.286 283 T C 1.038 175.780 174.700 0.069 0.000 1.024 283 T CA -0.655 61.498 62.100 0.089 0.000 1.029 283 T CB 1.011 69.926 68.868 0.078 0.000 1.094 283 T HN 0.613 nan 8.240 nan 0.000 0.515 284 N N 1.082 119.819 118.700 0.062 0.000 2.289 284 N HA -0.153 4.586 4.740 -0.001 0.000 0.184 284 N C 0.579 176.115 175.510 0.043 0.000 1.016 284 N CA 1.617 54.698 53.050 0.052 0.000 0.872 284 N CB -0.456 38.060 38.487 0.048 0.000 0.973 284 N HN 0.856 nan 8.380 nan 0.000 0.433 285 D N -1.419 119.006 120.400 0.042 0.000 2.479 285 D HA 0.061 4.700 4.640 -0.001 0.000 0.218 285 D C -0.377 175.944 176.300 0.036 0.000 1.177 285 D CA -0.597 53.424 54.000 0.035 0.000 0.830 285 D CB -0.588 40.230 40.800 0.030 0.000 1.014 285 D HN -0.072 nan 8.370 nan 0.000 0.503 286 N N 0.447 119.173 118.700 0.043 0.000 2.708 286 N HA -0.155 4.585 4.740 -0.001 0.000 0.249 286 N C -0.526 175.010 175.510 0.043 0.000 1.097 286 N CA 1.607 54.684 53.050 0.045 0.000 0.710 286 N CB -2.038 36.471 38.487 0.037 0.000 1.032 286 N HN 0.706 nan 8.380 nan 0.000 0.551 287 T N -4.729 109.851 114.554 0.043 0.000 2.930 287 T HA 0.558 4.907 4.350 -0.001 0.000 0.290 287 T C 1.224 175.951 174.700 0.045 0.000 1.052 287 T CA -0.139 61.984 62.100 0.039 0.000 1.017 287 T CB 1.829 70.716 68.868 0.031 0.000 1.137 287 T HN 0.068 nan 8.240 nan 0.000 0.511 288 S N -0.446 115.278 115.700 0.040 0.000 2.603 288 S HA -0.043 4.427 4.470 -0.001 0.000 0.229 288 S C 1.593 176.211 174.600 0.030 0.000 0.972 288 S CA 0.754 58.977 58.200 0.039 0.000 0.935 288 S CB -1.067 62.154 63.200 0.035 0.000 0.769 288 S HN 1.049 nan 8.310 nan 0.000 0.536 289 T N -2.302 112.269 114.554 0.028 0.000 3.054 289 T HA 0.423 4.772 4.350 -0.001 0.000 0.255 289 T C 0.983 175.699 174.700 0.026 0.000 1.035 289 T CA 0.149 62.263 62.100 0.022 0.000 0.941 289 T CB -0.061 68.817 68.868 0.018 0.000 1.026 289 T HN 0.370 nan 8.240 nan 0.000 0.533 290 G N 0.867 109.688 108.800 0.034 0.000 2.621 290 G HA2 0.449 4.408 3.960 -0.001 0.000 0.271 290 G HA3 0.449 4.408 3.960 -0.001 0.000 0.271 290 G C -0.553 174.373 174.900 0.044 0.000 1.236 290 G CA -0.495 44.628 45.100 0.038 0.000 0.958 290 G HN 0.289 nan 8.290 nan 0.000 0.512 291 T N 0.693 115.275 114.554 0.047 0.000 2.780 291 T HA 0.217 4.566 4.350 -0.001 0.000 0.294 291 T C 0.360 175.105 174.700 0.076 0.000 0.949 291 T CA -0.279 61.854 62.100 0.054 0.000 1.074 291 T CB 1.106 70.002 68.868 0.048 0.000 0.910 291 T HN 0.391 nan 8.240 nan 0.000 0.501 292 L N 4.739 126.016 121.223 0.091 0.000 2.628 292 L HA 0.081 4.420 4.340 -0.001 0.000 0.274 292 L C 1.204 178.155 176.870 0.134 0.000 1.209 292 L CA 0.961 55.880 54.840 0.131 0.000 0.930 292 L CB 0.324 42.479 42.059 0.159 0.000 1.183 292 L HN 0.778 nan 8.230 nan 0.000 0.492 293 S N 2.114 117.893 115.700 0.132 0.000 2.593 293 S HA 0.316 4.785 4.470 -0.001 0.000 0.235 293 S C 0.337 175.011 174.600 0.123 0.000 1.059 293 S CA -0.127 58.143 58.200 0.118 0.000 0.953 293 S CB 0.154 63.407 63.200 0.089 0.000 0.897 293 S HN 0.700 nan 8.310 nan 0.000 0.507 294 E N 0.061 120.335 120.200 0.124 0.000 2.363 294 E HA 0.530 4.879 4.350 -0.001 0.000 0.281 294 E C -2.003 174.647 176.600 0.084 0.000 0.953 294 E CA -0.691 55.766 56.400 0.095 0.000 0.778 294 E CB 1.750 31.482 29.700 0.054 0.000 1.220 294 E HN 0.336 nan 8.360 nan 0.000 0.431 295 I N 4.021 124.631 120.570 0.066 0.000 2.382 295 I HA 0.454 4.623 4.170 -0.001 0.000 0.285 295 I C 0.003 176.073 176.117 -0.078 0.000 1.007 295 I CA -0.626 60.657 61.300 -0.029 0.000 1.142 295 I CB 1.361 39.422 38.000 0.101 0.000 1.289 295 I HN 0.299 nan 8.210 nan 0.000 0.453 296 R N 4.210 124.585 120.500 -0.209 0.000 2.643 296 R HA 0.741 5.080 4.340 -0.001 0.000 0.272 296 R C -0.508 175.543 176.300 -0.414 0.000 0.995 296 R CA -1.045 54.915 56.100 -0.234 0.000 1.032 296 R CB 1.806 32.010 30.300 -0.160 0.000 1.126 296 R HN 0.388 nan 8.270 nan 0.000 0.505 297 R N 1.948 122.184 120.500 -0.440 0.000 2.538 297 R HA 0.467 4.806 4.340 -0.001 0.000 0.292 297 R C -1.659 174.356 176.300 -0.476 0.000 1.008 297 R CA -0.314 55.420 56.100 -0.610 0.000 0.896 297 R CB 0.942 30.740 30.300 -0.837 0.000 1.187 297 R HN 0.619 nan 8.270 nan 0.000 0.440 298 I N 4.578 124.816 120.570 -0.553 0.000 2.608 298 I HA 0.432 4.601 4.170 -0.001 0.000 0.295 298 I C -0.906 174.842 176.117 -0.614 0.000 1.049 298 I CA -1.015 60.021 61.300 -0.440 0.000 1.063 298 I CB 1.970 39.746 38.000 -0.374 0.000 1.248 298 I HN 0.588 nan 8.210 nan 0.000 0.424 299 Y N 5.228 125.457 120.300 -0.117 0.000 2.487 299 Y HA 0.682 5.227 4.550 -0.008 0.000 0.337 299 Y C -0.142 175.681 175.900 -0.127 0.000 1.076 299 Y CA -0.790 57.246 58.100 -0.107 0.000 1.115 299 Y CB 1.762 40.181 38.460 -0.068 0.000 1.235 299 Y HN 0.225 nan 8.280 nan 0.000 0.468 300 I N 2.168 122.767 120.570 0.048 0.000 2.499 300 I HA 0.407 4.576 4.170 -0.001 0.000 0.288 300 I C -1.046 175.111 176.117 0.066 0.000 1.048 300 I CA -0.704 60.606 61.300 0.017 0.000 1.062 300 I CB 2.136 40.110 38.000 -0.044 0.000 1.238 300 I HN 0.518 nan 8.210 nan 0.000 0.426 301 Q N 4.870 124.694 119.800 0.040 0.000 2.289 301 Q HA 0.301 4.641 4.340 -0.001 0.000 0.270 301 Q C -0.277 175.733 176.000 0.018 0.000 1.038 301 Q CA -0.566 55.263 55.803 0.043 0.000 0.812 301 Q CB 1.563 30.306 28.738 0.008 0.000 1.300 301 Q HN 0.624 nan 8.270 nan 0.000 0.427 302 N N 2.349 121.062 118.700 0.022 0.000 2.721 302 N HA -0.240 4.499 4.740 -0.001 0.000 0.249 302 N C 0.434 175.953 175.510 0.014 0.000 1.072 302 N CA 2.100 55.157 53.050 0.013 0.000 0.710 302 N CB -1.165 37.325 38.487 0.005 0.000 0.993 302 N HN 1.090 nan 8.380 nan 0.000 0.547 303 G N -1.114 107.697 108.800 0.020 0.000 2.189 303 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.267 303 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.267 303 G C 0.078 174.996 174.900 0.029 0.000 0.975 303 G CA 0.873 45.988 45.100 0.025 0.000 0.644 303 G HN 0.755 nan 8.290 nan 0.000 0.537 304 K N 0.727 121.141 120.400 0.023 0.000 2.227 304 K HA 0.539 4.858 4.320 -0.001 0.000 0.280 304 K C 0.233 176.854 176.600 0.034 0.000 1.041 304 K CA -0.645 55.657 56.287 0.025 0.000 0.905 304 K CB 1.051 33.558 32.500 0.012 0.000 1.068 304 K HN -0.010 nan 8.250 nan 0.000 0.470 305 V N 6.741 126.685 119.914 0.049 0.000 2.455 305 V HA 0.233 4.352 4.120 -0.001 0.000 0.273 305 V C 0.108 176.241 176.094 0.065 0.000 1.045 305 V CA -0.300 62.034 62.300 0.056 0.000 0.976 305 V CB 0.657 32.534 31.823 0.090 0.000 0.993 305 V HN 0.647 nan 8.190 nan 0.000 0.475 306 I N 5.268 125.889 120.570 0.084 0.000 2.411 306 I HA 0.342 4.511 4.170 -0.001 0.000 0.284 306 I C 0.281 176.520 176.117 0.204 0.000 1.012 306 I CA -0.355 61.035 61.300 0.150 0.000 1.119 306 I CB 1.515 39.604 38.000 0.148 0.000 1.261 306 I HN 0.603 nan 8.210 nan 0.000 0.448 307 Q N 3.323 123.219 119.800 0.160 0.000 2.417 307 Q HA 0.137 4.476 4.340 -0.001 0.000 0.241 307 Q C -0.009 176.093 176.000 0.171 0.000 1.008 307 Q CA -0.484 55.382 55.803 0.105 0.000 0.901 307 Q CB 0.694 29.458 28.738 0.043 0.000 1.259 307 Q HN 0.443 nan 8.270 nan 0.000 0.489 308 N N 0.398 119.123 118.700 0.042 0.000 2.416 308 N HA -0.052 4.687 4.740 -0.001 0.000 0.246 308 N C -0.775 174.532 175.510 -0.339 0.000 1.260 308 N CA 0.143 53.158 53.050 -0.058 0.000 0.897 308 N CB 0.646 39.022 38.487 -0.186 0.000 1.110 308 N HN 0.584 nan 8.380 nan 0.000 0.439 309 S N 1.012 116.218 115.700 -0.824 0.000 2.579 309 S HA 0.142 4.612 4.470 -0.001 0.000 0.275 309 S C 0.320 174.836 174.600 -0.140 0.000 1.345 309 S CA -0.909 56.888 58.200 -0.672 0.000 1.031 309 S CB 0.847 63.480 63.200 -0.946 0.000 0.892 309 S HN 0.445 nan 8.310 nan 0.000 0.529 310 V N 1.989 121.868 119.914 -0.057 0.000 2.607 310 V HA 0.638 4.757 4.120 -0.001 0.000 0.289 310 V C 0.644 176.805 176.094 0.111 0.000 1.053 310 V CA -0.327 62.006 62.300 0.055 0.000 0.996 310 V CB 0.636 32.471 31.823 0.019 0.000 0.995 310 V HN 1.298 nan 8.190 nan 0.000 0.476 311 A N 4.790 127.710 122.820 0.166 0.000 2.462 311 A HA 0.390 4.709 4.320 -0.001 0.000 0.243 311 A C 0.268 177.880 177.584 0.047 0.000 1.076 311 A CA 0.072 52.167 52.037 0.097 0.000 0.773 311 A CB -0.182 18.920 19.000 0.171 0.000 1.010 311 A HN 0.994 nan 8.150 nan 0.000 0.493 312 N N 1.790 120.499 118.700 0.015 0.000 2.752 312 N HA 0.338 5.077 4.740 -0.001 0.000 0.260 312 N C -1.540 173.969 175.510 -0.002 0.000 1.562 312 N CA -0.246 52.806 53.050 0.003 0.000 0.788 312 N CB 0.164 38.646 38.487 -0.008 0.000 1.192 312 N HN 0.374 nan 8.380 nan 0.000 0.503 313 I N 1.901 122.466 120.570 -0.009 0.000 2.534 313 I HA 0.407 4.576 4.170 -0.001 0.000 0.288 313 I C -2.281 173.813 176.117 -0.039 0.000 1.077 313 I CA -2.145 59.147 61.300 -0.014 0.000 1.051 313 I CB 1.767 39.743 38.000 -0.040 0.000 1.234 313 I HN 0.158 nan 8.210 nan 0.000 0.425 314 P HA 0.144 nan 4.420 nan 0.000 0.260 314 P C 0.938 178.202 177.300 -0.060 0.000 1.172 314 P CA 0.988 64.068 63.100 -0.032 0.000 0.760 314 P CB 0.453 32.143 31.700 -0.018 0.000 0.773 315 G N 1.347 110.110 108.800 -0.061 0.000 2.176 315 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.253 315 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.253 315 G C -0.063 174.768 174.900 -0.115 0.000 0.979 315 G CA -0.128 44.923 45.100 -0.082 0.000 0.641 315 G HN 0.543 nan 8.290 nan 0.000 0.530 316 V N 1.643 121.490 119.914 -0.112 0.000 2.448 316 V HA 0.470 4.589 4.120 -0.001 0.000 0.295 316 V C -0.250 175.827 176.094 -0.028 0.000 1.025 316 V CA -1.238 60.992 62.300 -0.118 0.000 0.859 316 V CB 1.774 33.483 31.823 -0.190 0.000 0.988 316 V HN 0.222 nan 8.190 nan 0.000 0.431 317 D N 6.462 126.867 120.400 0.009 0.000 2.443 317 D HA 0.147 4.786 4.640 -0.001 0.000 0.239 317 D C -2.094 174.251 176.300 0.076 0.000 1.136 317 D CA -1.156 52.869 54.000 0.041 0.000 0.879 317 D CB 0.824 41.658 40.800 0.056 0.000 1.195 317 D HN 0.342 nan 8.370 nan 0.000 0.443 318 P HA 0.027 nan 4.420 nan 0.000 0.237 318 P C -0.307 177.036 177.300 0.072 0.000 1.788 318 P CA -0.238 62.899 63.100 0.063 0.000 1.061 318 P CB -0.038 31.683 31.700 0.035 0.000 1.967 319 V N 0.268 120.248 119.914 0.111 0.000 3.096 319 V HA 0.673 4.792 4.120 -0.001 0.000 0.319 319 V C 0.654 176.795 176.094 0.079 0.000 1.103 319 V CA -0.833 61.512 62.300 0.075 0.000 1.016 319 V CB 2.136 34.005 31.823 0.076 0.000 1.090 319 V HN 0.292 nan 8.190 nan 0.000 0.449 320 N N -0.138 118.543 118.700 -0.031 0.000 2.240 320 N HA 0.217 4.956 4.740 -0.001 0.000 0.240 320 N C -0.217 175.070 175.510 -0.372 0.000 1.277 320 N CA 0.385 53.341 53.050 -0.158 0.000 0.873 320 N CB 0.284 38.685 38.487 -0.143 0.000 1.222 320 N HN 1.052 nan 8.380 nan 0.000 0.507 321 S N -0.578 114.946 115.700 -0.293 0.000 2.661 321 S HA 0.655 5.124 4.470 -0.001 0.000 0.285 321 S C -0.555 173.845 174.600 -0.333 0.000 1.138 321 S CA -0.924 57.115 58.200 -0.267 0.000 0.855 321 S CB 1.307 64.429 63.200 -0.129 0.000 1.136 321 S HN 0.090 nan 8.310 nan 0.000 0.484 322 I N 2.506 122.973 120.570 -0.171 0.000 2.342 322 I HA 0.427 4.597 4.170 -0.001 0.000 0.291 322 I C 0.409 176.561 176.117 0.059 0.000 1.010 322 I CA 0.015 61.242 61.300 -0.122 0.000 1.308 322 I CB 1.330 39.343 38.000 0.021 0.000 1.400 322 I HN 0.972 nan 8.210 nan 0.000 0.488 323 T N 0.020 114.670 114.554 0.159 0.000 2.865 323 T HA 0.285 4.634 4.350 -0.001 0.000 0.294 323 T C 0.463 175.313 174.700 0.249 0.000 1.119 323 T CA -0.806 61.408 62.100 0.190 0.000 1.007 323 T CB 1.960 70.919 68.868 0.152 0.000 1.225 323 T HN 0.385 nan 8.240 nan 0.000 0.515 324 D N 0.353 120.895 120.400 0.236 0.000 2.149 324 D HA -0.145 4.494 4.640 -0.001 0.000 0.198 324 D C 1.736 178.136 176.300 0.168 0.000 0.990 324 D CA 1.082 55.233 54.000 0.252 0.000 0.839 324 D CB -0.124 40.797 40.800 0.203 0.000 0.948 324 D HN 0.620 nan 8.370 nan 0.000 0.460 325 N N -0.158 118.625 118.700 0.139 0.000 2.188 325 N HA -0.151 4.588 4.740 -0.001 0.000 0.184 325 N C 1.929 177.486 175.510 0.079 0.000 1.018 325 N CA 0.439 53.543 53.050 0.089 0.000 0.858 325 N CB -0.114 38.420 38.487 0.079 0.000 0.989 325 N HN 0.098 nan 8.380 nan 0.000 0.426 326 F N 2.025 121.971 119.950 -0.007 0.000 2.095 326 F HA -0.204 4.334 4.527 0.019 0.000 0.298 326 F C 2.540 178.279 175.800 -0.101 0.000 1.104 326 F CA 1.315 59.289 58.000 -0.043 0.000 1.232 326 F CB -0.717 38.282 39.000 -0.001 0.000 0.987 326 F HN 0.083 nan 8.300 nan 0.000 0.475 327 c N 0.970 119.495 118.600 -0.126 0.000 2.413 327 c HA -0.158 4.411 4.570 -0.001 0.000 0.276 327 c C 3.208 177.130 174.090 -0.281 0.000 1.236 327 c CA 1.327 57.473 56.329 -0.306 0.000 1.735 327 c CB -1.932 40.450 42.510 -0.213 0.000 2.031 327 c HN 0.683 nan 8.230 nan 0.000 0.474 328 A N -0.096 122.644 122.820 -0.135 0.000 1.902 328 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 328 A C 2.109 179.566 177.584 -0.211 0.000 1.181 328 A CA 1.682 53.646 52.037 -0.122 0.000 0.623 328 A CB -0.661 18.308 19.000 -0.051 0.000 0.818 328 A HN 0.764 nan 8.150 nan 0.000 0.443 329 Q N -0.686 118.962 119.800 -0.253 0.000 2.084 329 Q HA -0.281 4.058 4.340 -0.001 0.000 0.202 329 Q C 2.308 178.020 176.000 -0.481 0.000 0.978 329 Q CA 1.887 57.508 55.803 -0.304 0.000 0.844 329 Q CB -0.243 28.346 28.738 -0.247 0.000 0.898 329 Q HN 0.976 nan 8.270 nan 0.000 0.426 330 Q N 0.358 119.723 119.800 -0.725 0.000 2.172 330 Q HA -0.093 4.246 4.340 -0.001 0.000 0.200 330 Q C 1.676 177.227 176.000 -0.749 0.000 0.964 330 Q CA 0.961 56.159 55.803 -1.008 0.000 0.855 330 Q CB -0.019 27.963 28.738 -1.260 0.000 0.918 330 Q HN -0.046 nan 8.270 nan 0.000 0.444 331 K N 0.574 120.721 120.400 -0.421 0.000 2.026 331 K HA -0.025 4.295 4.320 -0.001 0.000 0.208 331 K C 2.193 178.694 176.600 -0.166 0.000 1.048 331 K CA 1.780 57.947 56.287 -0.199 0.000 0.929 331 K CB -0.795 31.611 32.500 -0.155 0.000 0.713 331 K HN 0.362 nan 8.250 nan 0.000 0.439 332 T N 1.277 115.709 114.554 -0.203 0.000 2.737 332 T HA -0.092 4.258 4.350 -0.001 0.000 0.265 332 T C 1.889 176.505 174.700 -0.140 0.000 1.038 332 T CA 1.505 63.518 62.100 -0.146 0.000 1.144 332 T CB -0.226 68.557 68.868 -0.142 0.000 0.866 332 T HN 0.323 nan 8.240 nan 0.000 0.434 333 A N 0.649 123.320 122.820 -0.248 0.000 2.019 333 A HA 0.020 4.339 4.320 -0.001 0.000 0.219 333 A C 1.599 179.165 177.584 -0.030 0.000 1.164 333 A CA 1.196 53.099 52.037 -0.223 0.000 0.644 333 A CB -0.605 18.163 19.000 -0.387 0.000 0.805 333 A HN 0.470 nan 8.150 nan 0.000 0.449 334 F N -1.271 118.623 119.950 -0.094 0.000 2.749 334 F HA 0.349 4.874 4.527 -0.003 0.000 0.300 334 F C 1.884 177.656 175.800 -0.047 0.000 1.103 334 F CA -0.166 57.795 58.000 -0.065 0.000 1.342 334 F CB -0.388 38.571 39.000 -0.068 0.000 1.098 334 F HN 0.359 nan 8.300 nan 0.000 0.586 335 G N 0.476 109.340 108.800 0.106 0.000 2.143 335 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.249 335 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.249 335 G C -0.220 174.698 174.900 0.029 0.000 0.981 335 G CA 0.006 45.133 45.100 0.045 0.000 0.665 335 G HN 0.240 nan 8.290 nan 0.000 0.528 336 D N 0.792 121.213 120.400 0.035 0.000 2.175 336 D HA 0.526 5.165 4.640 -0.001 0.000 0.248 336 D C 0.696 176.928 176.300 -0.113 0.000 1.047 336 D CA 0.089 54.100 54.000 0.019 0.000 0.883 336 D CB 1.232 42.087 40.800 0.092 0.000 1.180 336 D HN 0.040 nan 8.370 nan 0.000 0.438 337 T N 1.783 116.190 114.554 -0.245 0.000 2.930 337 T HA 0.003 4.352 4.350 -0.001 0.000 0.306 337 T C 0.916 175.275 174.700 -0.569 0.000 1.045 337 T CA -0.261 61.492 62.100 -0.579 0.000 1.134 337 T CB 0.268 68.433 68.868 -1.172 0.000 0.961 337 T HN 0.159 nan 8.240 nan 0.000 0.545 338 N N 1.890 120.340 118.700 -0.416 0.000 3.178 338 N HA 0.072 4.811 4.740 -0.001 0.000 0.300 338 N C 0.494 175.945 175.510 -0.098 0.000 1.242 338 N CA -0.392 52.555 53.050 -0.170 0.000 1.192 338 N CB -0.259 38.183 38.487 -0.074 0.000 1.463 338 N HN 0.672 nan 8.380 nan 0.000 0.539 339 W N 0.565 121.929 121.300 0.107 0.000 2.374 339 W HA -0.098 4.560 4.660 -0.003 0.000 0.288 339 W C 1.817 178.407 176.519 0.118 0.000 1.218 339 W CA -0.221 57.181 57.345 0.094 0.000 1.245 339 W CB -0.459 29.054 29.460 0.088 0.000 1.126 339 W HN 0.338 nan 8.180 nan 0.000 0.545 340 F N 1.899 121.980 119.950 0.219 0.000 2.043 340 F HA -0.349 4.178 4.527 -0.000 0.000 0.297 340 F C 2.350 178.209 175.800 0.099 0.000 1.118 340 F CA 2.682 60.760 58.000 0.131 0.000 1.202 340 F CB -0.861 38.187 39.000 0.079 0.000 0.965 340 F HN -0.128 nan 8.300 nan 0.000 0.482 341 A N -0.388 122.523 122.820 0.152 0.000 1.933 341 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 341 A C 2.236 179.813 177.584 -0.012 0.000 1.175 341 A CA 1.579 53.622 52.037 0.010 0.000 0.628 341 A CB -1.057 17.991 19.000 0.081 0.000 0.814 341 A HN 0.660 nan 8.150 nan 0.000 0.444 342 Q N -0.535 119.300 119.800 0.059 0.000 2.135 342 Q HA -0.205 4.134 4.340 -0.001 0.000 0.204 342 Q C 1.002 177.036 176.000 0.057 0.000 0.981 342 Q CA 1.544 57.398 55.803 0.085 0.000 0.856 342 Q CB 0.009 28.867 28.738 0.199 0.000 0.902 342 Q HN 0.379 nan 8.270 nan 0.000 0.425 343 K N -1.336 119.083 120.400 0.031 0.000 2.444 343 K HA 0.141 4.460 4.320 -0.001 0.000 0.193 343 K C 0.964 177.515 176.600 -0.081 0.000 1.024 343 K CA 0.834 57.114 56.287 -0.011 0.000 1.077 343 K CB 0.863 33.362 32.500 -0.000 0.000 0.833 343 K HN 0.380 nan 8.250 nan 0.000 0.517 344 G N -0.213 108.509 108.800 -0.130 0.000 2.205 344 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.180 344 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.180 344 G C 0.600 175.363 174.900 -0.229 0.000 1.004 344 G CA 0.165 45.187 45.100 -0.130 0.000 0.670 344 G HN 0.566 nan 8.290 nan 0.000 0.496 345 G N -0.112 108.390 108.800 -0.497 0.000 2.564 345 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.273 345 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.273 345 G C 1.159 175.745 174.900 -0.524 0.000 1.242 345 G CA 0.436 45.025 45.100 -0.851 0.000 0.951 345 G HN 1.133 nan 8.290 nan 0.000 0.564 346 L N 0.509 121.692 121.223 -0.068 0.000 2.131 346 L HA -0.048 4.291 4.340 -0.001 0.000 0.210 346 L C 2.982 179.888 176.870 0.060 0.000 1.092 346 L CA 2.113 57.037 54.840 0.139 0.000 0.759 346 L CB -0.436 41.782 42.059 0.264 0.000 0.903 346 L HN 0.736 nan 8.230 nan 0.000 0.435 347 K N 0.196 120.606 120.400 0.017 0.000 2.026 347 K HA -0.288 4.032 4.320 -0.001 0.000 0.208 347 K C 2.207 178.803 176.600 -0.006 0.000 1.048 347 K CA 1.794 58.090 56.287 0.016 0.000 0.929 347 K CB 0.012 32.516 32.500 0.007 0.000 0.713 347 K HN 0.092 nan 8.250 nan 0.000 0.439 348 Q N 0.617 120.389 119.800 -0.048 0.000 2.079 348 Q HA -0.142 4.197 4.340 -0.001 0.000 0.200 348 Q C 2.012 177.996 176.000 -0.026 0.000 0.974 348 Q CA 1.775 57.549 55.803 -0.048 0.000 0.840 348 Q CB -0.205 28.484 28.738 -0.082 0.000 0.898 348 Q HN 0.354 nan 8.270 nan 0.000 0.430 349 M N -0.630 118.959 119.600 -0.018 0.000 2.108 349 M HA -0.037 4.442 4.480 -0.001 0.000 0.261 349 M C 1.806 178.131 176.300 0.042 0.000 1.066 349 M CA 2.268 57.596 55.300 0.047 0.000 1.107 349 M CB -0.803 31.881 32.600 0.140 0.000 1.356 349 M HN 0.276 nan 8.290 nan 0.000 0.406 350 G N -0.815 108.015 108.800 0.050 0.000 2.408 350 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.217 350 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.217 350 G C 1.380 176.284 174.900 0.006 0.000 1.150 350 G CA 0.818 45.942 45.100 0.040 0.000 0.776 350 G HN 0.614 nan 8.290 nan 0.000 0.542 351 E N 0.622 120.823 120.200 0.002 0.000 2.110 351 E HA -0.051 4.298 4.350 -0.001 0.000 0.193 351 E C 2.909 179.497 176.600 -0.021 0.000 0.988 351 E CA 0.722 57.117 56.400 -0.009 0.000 0.804 351 E CB -0.149 29.545 29.700 -0.009 0.000 0.745 351 E HN 0.422 nan 8.360 nan 0.000 0.458 352 A N 1.430 124.237 122.820 -0.022 0.000 1.898 352 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 352 A C 2.229 179.777 177.584 -0.059 0.000 1.181 352 A CA 0.940 52.956 52.037 -0.035 0.000 0.620 352 A CB -0.632 18.353 19.000 -0.025 0.000 0.819 352 A HN 0.115 nan 8.150 nan 0.000 0.442 353 L N -0.587 120.592 121.223 -0.073 0.000 2.079 353 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 353 L C 2.799 179.610 176.870 -0.099 0.000 1.081 353 L CA 1.119 55.880 54.840 -0.132 0.000 0.752 353 L CB -0.828 41.110 42.059 -0.201 0.000 0.896 353 L HN 0.493 nan 8.230 nan 0.000 0.433 354 G N -0.327 108.438 108.800 -0.058 0.000 2.432 354 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.219 354 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.219 354 G C 1.362 176.239 174.900 -0.039 0.000 1.135 354 G CA 0.583 45.660 45.100 -0.038 0.000 0.767 354 G HN 0.315 nan 8.290 nan 0.000 0.550 355 N N 0.859 119.533 118.700 -0.043 0.000 2.463 355 N HA 0.183 4.922 4.740 -0.001 0.000 0.181 355 N C 1.032 176.513 175.510 -0.049 0.000 1.078 355 N CA 0.979 54.005 53.050 -0.039 0.000 0.902 355 N CB 0.249 38.715 38.487 -0.036 0.000 0.970 355 N HN 0.502 nan 8.380 nan 0.000 0.451 356 G N 0.540 109.300 108.800 -0.067 0.000 2.911 356 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.686 356 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.686 356 G C -0.899 173.945 174.900 -0.093 0.000 1.136 356 G CA -0.691 44.361 45.100 -0.081 0.000 0.764 356 G HN 0.032 nan 8.290 nan 0.000 0.626 357 M N 0.712 120.238 119.600 -0.123 0.000 2.658 357 M HA 0.658 5.137 4.480 -0.001 0.000 0.295 357 M C 0.023 176.225 176.300 -0.162 0.000 1.248 357 M CA -1.164 54.053 55.300 -0.139 0.000 0.843 357 M CB 2.656 35.166 32.600 -0.151 0.000 1.749 357 M HN 0.431 nan 8.290 nan 0.000 0.464 358 V N 1.979 121.778 119.914 -0.191 0.000 2.472 358 V HA 0.404 4.523 4.120 -0.001 0.000 0.290 358 V C -0.789 175.157 176.094 -0.248 0.000 1.037 358 V CA -0.831 61.327 62.300 -0.236 0.000 0.908 358 V CB 1.778 33.358 31.823 -0.406 0.000 0.985 358 V HN 0.613 nan 8.190 nan 0.000 0.454 359 L N 5.025 126.117 121.223 -0.218 0.000 2.281 359 L HA 0.738 5.077 4.340 -0.001 0.000 0.285 359 L C 0.317 177.059 176.870 -0.213 0.000 1.074 359 L CA 0.329 55.019 54.840 -0.251 0.000 0.817 359 L CB 0.652 42.591 42.059 -0.199 0.000 1.168 359 L HN 0.768 nan 8.230 nan 0.000 0.434 360 A N 5.864 128.451 122.820 -0.388 0.000 2.312 360 A HA 0.823 5.143 4.320 -0.001 0.000 0.326 360 A C -1.245 176.043 177.584 -0.493 0.000 1.172 360 A CA -0.545 51.208 52.037 -0.474 0.000 0.821 360 A CB 0.786 19.298 19.000 -0.813 0.000 1.166 360 A HN 0.642 nan 8.150 nan 0.000 0.493 361 L N 1.092 122.092 121.223 -0.372 0.000 2.386 361 L HA 0.780 5.119 4.340 -0.001 0.000 0.271 361 L C 0.164 176.995 176.870 -0.064 0.000 0.993 361 L CA -0.054 54.636 54.840 -0.250 0.000 0.819 361 L CB 2.130 44.023 42.059 -0.276 0.000 1.294 361 L HN 0.652 nan 8.230 nan 0.000 0.414 362 S N 2.350 118.174 115.700 0.206 0.000 2.570 362 S HA 0.778 5.247 4.470 -0.001 0.000 0.270 362 S C -1.696 173.178 174.600 0.456 0.000 1.149 362 S CA -0.501 57.848 58.200 0.249 0.000 0.837 362 S CB 1.452 64.820 63.200 0.280 0.000 1.124 362 S HN 0.586 nan 8.310 nan 0.000 0.465 363 I N 4.250 125.060 120.570 0.400 0.000 2.545 363 I HA 0.789 4.958 4.170 -0.001 0.000 0.292 363 I C -1.734 174.744 176.117 0.602 0.000 1.040 363 I CA -0.555 61.008 61.300 0.439 0.000 1.068 363 I CB 1.196 39.368 38.000 0.286 0.000 1.251 363 I HN 0.834 nan 8.210 nan 0.000 0.424 364 W N 5.618 127.048 121.300 0.217 0.000 3.146 364 W HA 0.466 5.124 4.660 -0.003 0.000 0.319 364 W C -2.025 174.595 176.519 0.169 0.000 1.258 364 W CA -1.089 56.433 57.345 0.294 0.000 1.189 364 W CB 0.100 29.744 29.460 0.307 0.000 1.412 364 W HN 0.512 nan 8.180 nan 0.000 0.567 365 D N -0.102 120.535 120.400 0.395 0.000 2.442 365 D HA 0.450 5.089 4.640 -0.001 0.000 0.254 365 D C -1.240 175.212 176.300 0.253 0.000 1.069 365 D CA -0.424 53.633 54.000 0.094 0.000 1.017 365 D CB 1.624 42.494 40.800 0.116 0.000 1.172 365 D HN 0.163 nan 8.370 nan 0.000 0.561 366 D N -1.822 118.614 120.400 0.060 0.000 2.462 366 D HA 0.217 4.856 4.640 -0.001 0.000 0.245 366 D C -0.287 176.092 176.300 0.131 0.000 1.122 366 D CA -0.476 53.676 54.000 0.252 0.000 0.864 366 D CB 0.502 41.412 40.800 0.183 0.000 1.098 366 D HN 0.391 nan 8.370 nan 0.000 0.541 367 H N 1.925 121.130 119.070 0.225 0.000 2.524 367 H HA 0.169 4.724 4.556 -0.001 0.000 0.282 367 H C 1.731 177.142 175.328 0.138 0.000 1.016 367 H CA 1.306 57.445 56.048 0.152 0.000 1.270 367 H CB 0.539 30.375 29.762 0.123 0.000 1.394 367 H HN 0.465 nan 8.280 nan 0.000 0.568 368 A N 0.169 123.153 122.820 0.272 0.000 1.878 368 A HA 0.326 4.645 4.320 -0.001 0.000 0.213 368 A C 1.975 179.686 177.584 0.211 0.000 1.192 368 A CA 1.222 53.386 52.037 0.212 0.000 0.619 368 A CB -0.204 18.913 19.000 0.193 0.000 0.837 368 A HN 0.386 nan 8.150 nan 0.000 0.446 369 A N -1.914 121.055 122.820 0.249 0.000 2.635 369 A HA 0.405 4.724 4.320 -0.001 0.000 0.279 369 A C 0.394 178.070 177.584 0.154 0.000 1.122 369 A CA 0.419 52.617 52.037 0.267 0.000 0.965 369 A CB 0.052 19.291 19.000 0.397 0.000 1.221 369 A HN 0.367 nan 8.150 nan 0.000 0.566 370 N N -1.651 117.092 118.700 0.072 0.000 2.741 370 N HA -0.262 4.477 4.740 -0.001 0.000 0.251 370 N C 0.495 175.892 175.510 -0.187 0.000 1.112 370 N CA 1.361 54.382 53.050 -0.048 0.000 0.750 370 N CB -1.374 37.097 38.487 -0.027 0.000 1.119 370 N HN 0.731 nan 8.380 nan 0.000 0.561 371 M N -2.051 117.379 119.600 -0.283 0.000 2.908 371 M HA -0.231 4.248 4.480 -0.001 0.000 0.191 371 M C 0.760 176.594 176.300 -0.778 0.000 0.619 371 M CA 0.802 55.654 55.300 -0.748 0.000 0.709 371 M CB -1.481 30.710 32.600 -0.682 0.000 2.554 371 M HN 0.367 nan 8.290 nan 0.000 0.356 372 L N -0.779 120.209 121.223 -0.392 0.000 2.191 372 L HA -0.152 4.187 4.340 -0.001 0.000 0.212 372 L C 2.240 178.975 176.870 -0.225 0.000 1.103 372 L CA 1.801 56.510 54.840 -0.219 0.000 0.769 372 L CB -0.885 41.199 42.059 0.042 0.000 0.908 372 L HN 0.790 nan 8.230 nan 0.000 0.438 373 W N -0.175 120.972 121.300 -0.255 0.000 2.421 373 W HA -0.136 4.521 4.660 -0.004 0.000 0.270 373 W C 1.799 178.199 176.519 -0.199 0.000 1.233 373 W CA 0.254 57.377 57.345 -0.371 0.000 1.226 373 W CB -0.527 28.485 29.460 -0.746 0.000 1.121 373 W HN 0.193 nan 8.180 nan 0.000 0.579 374 L N 2.376 123.085 121.223 -0.856 0.000 2.253 374 L HA 0.048 4.387 4.340 -0.001 0.000 0.205 374 L C 1.121 177.737 176.870 -0.424 0.000 1.078 374 L CA 2.375 56.807 54.840 -0.680 0.000 0.805 374 L CB -0.463 40.914 42.059 -1.137 0.000 0.963 374 L HN -0.052 nan 8.230 nan 0.000 0.459 375 D N -2.693 117.440 120.400 -0.445 0.000 2.556 375 D HA 0.261 4.900 4.640 -0.001 0.000 0.237 375 D C 0.473 176.571 176.300 -0.338 0.000 1.296 375 D CA 0.205 53.976 54.000 -0.382 0.000 0.807 375 D CB 0.217 40.794 40.800 -0.372 0.000 1.084 375 D HN 0.137 nan 8.370 nan 0.000 0.510 376 S N -0.951 114.595 115.700 -0.256 0.000 3.121 376 S HA 0.356 4.826 4.470 -0.001 0.000 0.324 376 S C -1.658 172.896 174.600 -0.076 0.000 1.192 376 S CA -0.760 57.336 58.200 -0.174 0.000 0.937 376 S CB 0.582 63.700 63.200 -0.136 0.000 1.336 376 S HN 0.002 nan 8.310 nan 0.000 0.664 377 D N 1.357 121.745 120.400 -0.021 0.000 2.264 377 D HA 0.443 5.082 4.640 -0.001 0.000 0.250 377 D C -1.226 175.139 176.300 0.108 0.000 1.113 377 D CA 0.416 54.432 54.000 0.025 0.000 0.871 377 D CB 1.004 41.806 40.800 0.003 0.000 1.167 377 D HN 0.449 nan 8.370 nan 0.000 0.447 378 Y N 1.554 121.845 120.300 -0.015 0.000 2.513 378 Y HA 0.282 4.831 4.550 -0.001 0.000 0.340 378 Y C -2.685 173.221 175.900 0.010 0.000 1.055 378 Y CA -2.053 56.062 58.100 0.026 0.000 1.020 378 Y CB 2.092 40.608 38.460 0.093 0.000 1.301 378 Y HN 0.171 nan 8.280 nan 0.000 0.453 379 P HA 0.042 nan 4.420 nan 0.000 0.270 379 P C 0.516 177.591 177.300 -0.376 0.000 1.227 379 P CA 0.499 63.036 63.100 -0.938 0.000 0.788 379 P CB 0.601 31.936 31.700 -0.610 0.000 0.926 380 T N -3.257 111.126 114.554 -0.285 0.000 3.072 380 T HA -0.105 4.244 4.350 -0.001 0.000 0.266 380 T C 0.738 175.386 174.700 -0.088 0.000 1.127 380 T CA 0.947 62.984 62.100 -0.106 0.000 1.107 380 T CB -0.700 68.141 68.868 -0.045 0.000 0.910 380 T HN 0.463 nan 8.240 nan 0.000 0.513 381 D N -0.259 120.072 120.400 -0.115 0.000 2.424 381 D HA 0.155 4.794 4.640 -0.001 0.000 0.220 381 D C 0.250 176.509 176.300 -0.067 0.000 1.150 381 D CA -0.359 53.596 54.000 -0.075 0.000 0.831 381 D CB 0.163 40.923 40.800 -0.066 0.000 0.981 381 D HN 0.109 nan 8.370 nan 0.000 0.500 382 K N 0.618 120.971 120.400 -0.078 0.000 2.221 382 K HA 0.298 4.617 4.320 -0.001 0.000 0.243 382 K C -0.719 175.857 176.600 -0.040 0.000 0.968 382 K CA -0.825 55.428 56.287 -0.057 0.000 0.846 382 K CB 1.553 34.013 32.500 -0.067 0.000 1.141 382 K HN -0.046 nan 8.250 nan 0.000 0.434 383 D N 1.837 122.221 120.400 -0.027 0.000 2.371 383 D HA 0.105 4.744 4.640 -0.001 0.000 0.256 383 D C -1.714 174.577 176.300 -0.016 0.000 1.193 383 D CA -1.629 52.361 54.000 -0.017 0.000 0.881 383 D CB 0.992 41.786 40.800 -0.011 0.000 1.143 383 D HN 0.041 nan 8.370 nan 0.000 0.473 384 P HA -0.076 nan 4.420 nan 0.000 0.231 384 P C 0.616 177.919 177.300 0.005 0.000 1.158 384 P CA 0.747 63.846 63.100 -0.002 0.000 0.763 384 P CB 0.100 31.804 31.700 0.007 0.000 0.805 385 S N -2.138 113.563 115.700 0.002 0.000 2.548 385 S HA 0.324 4.793 4.470 -0.001 0.000 0.215 385 S C 1.075 175.677 174.600 0.004 0.000 0.976 385 S CA -0.301 57.902 58.200 0.005 0.000 0.908 385 S CB -0.474 62.729 63.200 0.004 0.000 0.781 385 S HN 0.080 nan 8.310 nan 0.000 0.519 386 A N 3.048 125.867 122.820 -0.002 0.000 2.388 386 A HA 0.567 4.886 4.320 -0.001 0.000 0.257 386 A C -2.527 175.059 177.584 0.004 0.000 1.095 386 A CA -1.623 50.418 52.037 0.006 0.000 0.791 386 A CB -0.481 18.520 19.000 0.001 0.000 1.029 386 A HN 0.204 nan 8.150 nan 0.000 0.489 387 P HA 0.145 nan 4.420 nan 0.000 0.260 387 P C 1.103 178.358 177.300 -0.076 0.000 1.172 387 P CA 2.111 65.296 63.100 0.142 0.000 0.760 387 P CB 0.365 32.240 31.700 0.291 0.000 0.773 388 G N 1.693 110.168 108.800 -0.541 0.000 2.268 388 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.240 388 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.240 388 G C 0.993 175.561 174.900 -0.553 0.000 1.010 388 G CA 0.176 44.434 45.100 -1.403 0.000 0.618 388 G HN 0.394 nan 8.290 nan 0.000 0.516 389 V N 1.258 121.021 119.914 -0.252 0.000 2.358 389 V HA 0.332 4.451 4.120 -0.001 0.000 0.246 389 V C 2.057 178.125 176.094 -0.042 0.000 1.047 389 V CA 2.106 64.341 62.300 -0.108 0.000 1.035 389 V CB -0.488 31.299 31.823 -0.059 0.000 0.658 389 V HN 1.306 nan 8.190 nan 0.000 0.452 390 A N 0.085 122.898 122.820 -0.011 0.000 2.302 390 A HA 0.503 4.822 4.320 -0.001 0.000 0.295 390 A C 0.905 178.580 177.584 0.151 0.000 1.235 390 A CA -0.300 51.789 52.037 0.086 0.000 0.876 390 A CB 0.187 19.303 19.000 0.194 0.000 1.133 390 A HN 0.431 nan 8.150 nan 0.000 0.533 391 R N 1.745 122.240 120.500 -0.009 0.000 2.335 391 R HA 0.371 4.710 4.340 -0.001 0.000 0.210 391 R C 0.912 176.919 176.300 -0.489 0.000 0.892 391 R CA 0.774 56.839 56.100 -0.059 0.000 1.048 391 R CB 0.989 31.253 30.300 -0.060 0.000 1.067 391 R HN 0.828 nan 8.270 nan 0.000 0.524 392 G N -1.294 106.968 108.800 -0.898 0.000 2.554 392 G HA2 0.187 4.146 3.960 -0.001 0.000 0.306 392 G HA3 0.187 4.146 3.960 -0.001 0.000 0.306 392 G C -0.197 174.130 174.900 -0.955 0.000 1.320 392 G CA -0.071 44.243 45.100 -1.310 0.000 0.800 392 G HN -0.029 nan 8.290 nan 0.000 0.481 393 T N -2.582 111.615 114.554 -0.594 0.000 3.092 393 T HA 0.242 4.591 4.350 -0.001 0.000 0.258 393 T C 0.757 175.353 174.700 -0.174 0.000 1.031 393 T CA -0.056 61.894 62.100 -0.249 0.000 0.925 393 T CB -0.754 68.059 68.868 -0.092 0.000 1.036 393 T HN 0.536 nan 8.240 nan 0.000 0.544 394 c N 3.021 121.493 118.600 -0.213 0.000 2.662 394 c HA 0.693 5.262 4.570 -0.001 0.000 0.420 394 c C 1.550 175.566 174.090 -0.125 0.000 1.314 394 c CA -0.981 55.250 56.329 -0.163 0.000 1.963 394 c CB -0.785 41.607 42.510 -0.197 0.000 2.686 394 c HN 0.786 nan 8.230 nan 0.000 0.609 395 A N 2.670 125.434 122.820 -0.093 0.000 2.466 395 A HA 0.325 4.644 4.320 -0.001 0.000 0.238 395 A C 1.447 178.991 177.584 -0.066 0.000 1.074 395 A CA 0.530 52.527 52.037 -0.067 0.000 0.774 395 A CB 0.122 19.091 19.000 -0.051 0.000 1.015 395 A HN 1.088 nan 8.150 nan 0.000 0.498 396 T N -1.692 112.835 114.554 -0.046 0.000 3.113 396 T HA -0.081 4.268 4.350 -0.001 0.000 0.263 396 T C 1.193 175.876 174.700 -0.029 0.000 1.143 396 T CA 1.500 63.580 62.100 -0.034 0.000 1.090 396 T CB -0.693 68.163 68.868 -0.019 0.000 0.922 396 T HN 1.011 nan 8.240 nan 0.000 0.521 397 T N -0.452 114.082 114.554 -0.034 0.000 3.086 397 T HA 0.233 4.582 4.350 -0.001 0.000 0.250 397 T C 1.022 175.699 174.700 -0.039 0.000 1.074 397 T CA 0.012 62.096 62.100 -0.027 0.000 0.988 397 T CB -0.283 68.572 68.868 -0.022 0.000 0.988 397 T HN 0.535 nan 8.240 nan 0.000 0.530 398 S N 0.099 115.762 115.700 -0.060 0.000 2.645 398 S HA 0.553 5.022 4.470 -0.001 0.000 0.266 398 S C 1.492 176.036 174.600 -0.093 0.000 1.258 398 S CA 0.056 58.209 58.200 -0.079 0.000 0.990 398 S CB 0.458 63.595 63.200 -0.105 0.000 0.967 398 S HN 1.297 nan 8.310 nan 0.000 0.556 399 G N -0.788 107.947 108.800 -0.108 0.000 2.148 399 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.254 399 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.254 399 G C 0.174 175.016 174.900 -0.095 0.000 0.981 399 G CA 0.072 45.092 45.100 -0.133 0.000 0.670 399 G HN 2.067 nan 8.290 nan 0.000 0.528 400 V N -2.002 117.877 119.914 -0.058 0.000 2.521 400 V HA 0.527 4.646 4.120 -0.001 0.000 0.286 400 V C -0.154 175.913 176.094 -0.045 0.000 1.034 400 V CA -0.835 61.440 62.300 -0.042 0.000 1.045 400 V CB 1.110 32.925 31.823 -0.013 0.000 0.974 400 V HN 0.029 nan 8.190 nan 0.000 0.480 401 P HA -0.166 nan 4.420 nan 0.000 0.215 401 P C 2.031 179.346 177.300 0.025 0.000 1.157 401 P CA 2.309 65.354 63.100 -0.091 0.000 0.874 401 P CB -0.007 31.428 31.700 -0.440 0.000 0.790 402 S N -1.132 114.587 115.700 0.030 0.000 2.400 402 S HA -0.204 4.265 4.470 -0.001 0.000 0.232 402 S C 1.641 176.267 174.600 0.043 0.000 1.025 402 S CA 1.606 59.836 58.200 0.049 0.000 0.993 402 S CB -1.310 61.919 63.200 0.049 0.000 0.808 402 S HN 0.094 nan 8.310 nan 0.000 0.478 403 D N 1.957 122.377 120.400 0.033 0.000 2.085 403 D HA -0.058 4.581 4.640 -0.001 0.000 0.199 403 D C 2.440 178.773 176.300 0.056 0.000 0.981 403 D CA 1.764 55.783 54.000 0.031 0.000 0.834 403 D CB -0.840 39.966 40.800 0.010 0.000 0.992 403 D HN 0.509 nan 8.370 nan 0.000 0.457 404 V N -0.160 119.799 119.914 0.075 0.000 2.490 404 V HA -0.179 3.940 4.120 -0.001 0.000 0.250 404 V C 1.918 178.187 176.094 0.290 0.000 1.061 404 V CA 1.520 63.903 62.300 0.138 0.000 1.064 404 V CB -0.979 30.891 31.823 0.079 0.000 0.670 404 V HN 0.061 nan 8.190 nan 0.000 0.461 405 E N 2.012 122.363 120.200 0.253 0.000 2.110 405 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 405 E C 2.370 179.001 176.600 0.051 0.000 0.988 405 E CA 1.830 58.289 56.400 0.100 0.000 0.804 405 E CB -0.262 29.430 29.700 -0.013 0.000 0.745 405 E HN 0.880 nan 8.360 nan 0.000 0.458 406 S N 0.423 116.158 115.700 0.058 0.000 2.458 406 S HA -0.051 4.418 4.470 -0.001 0.000 0.223 406 S C 1.888 176.516 174.600 0.048 0.000 1.019 406 S CA 0.267 58.490 58.200 0.037 0.000 0.937 406 S CB 0.011 63.227 63.200 0.025 0.000 0.788 406 S HN 0.190 nan 8.310 nan 0.000 0.511 407 Q N 1.020 120.858 119.800 0.063 0.000 2.204 407 Q HA 0.138 4.478 4.340 -0.001 0.000 0.198 407 Q C 0.892 176.930 176.000 0.064 0.000 0.946 407 Q CA 1.187 57.020 55.803 0.051 0.000 0.859 407 Q CB 0.086 28.845 28.738 0.034 0.000 0.946 407 Q HN 0.623 nan 8.270 nan 0.000 0.474 408 V N -2.564 117.416 119.914 0.110 0.000 2.647 408 V HA 0.260 4.379 4.120 -0.001 0.000 0.305 408 V C -2.223 174.014 176.094 0.238 0.000 1.162 408 V CA -1.230 61.141 62.300 0.120 0.000 1.248 408 V CB 0.536 32.395 31.823 0.061 0.000 1.508 408 V HN -0.014 nan 8.190 nan 0.000 0.647 409 P HA -0.097 nan 4.420 nan 0.000 0.222 409 P C 0.789 178.206 177.300 0.194 0.000 1.147 409 P CA 1.262 64.470 63.100 0.180 0.000 0.790 409 P CB 0.074 31.797 31.700 0.037 0.000 0.780 410 N N -0.721 118.065 118.700 0.143 0.000 2.314 410 N HA 0.058 4.797 4.740 -0.001 0.000 0.200 410 N C 0.065 175.647 175.510 0.120 0.000 1.135 410 N CA -0.237 52.880 53.050 0.113 0.000 0.835 410 N CB -0.048 38.479 38.487 0.067 0.000 0.989 410 N HN 0.011 nan 8.380 nan 0.000 0.478 411 S N 1.294 117.088 115.700 0.157 0.000 2.559 411 S HA -0.015 4.454 4.470 -0.001 0.000 0.282 411 S C 0.227 174.888 174.600 0.102 0.000 1.336 411 S CA 0.136 58.387 58.200 0.086 0.000 1.037 411 S CB 0.477 63.675 63.200 -0.003 0.000 0.853 411 S HN 0.360 nan 8.310 nan 0.000 0.523 412 Q N -0.797 119.025 119.800 0.036 0.000 2.575 412 Q HA 0.783 5.122 4.340 -0.001 0.000 0.290 412 Q C -1.724 174.258 176.000 -0.029 0.000 0.963 412 Q CA -1.001 54.824 55.803 0.036 0.000 0.783 412 Q CB 1.678 30.441 28.738 0.040 0.000 1.467 412 Q HN 0.436 nan 8.270 nan 0.000 0.402 413 V N 0.754 120.631 119.914 -0.062 0.000 2.864 413 V HA 0.763 4.882 4.120 -0.001 0.000 0.314 413 V C -1.437 174.507 176.094 -0.249 0.000 1.073 413 V CA -0.644 61.534 62.300 -0.204 0.000 0.956 413 V CB 2.198 33.829 31.823 -0.320 0.000 1.023 413 V HN 0.687 nan 8.190 nan 0.000 0.435 414 V N 6.194 125.916 119.914 -0.320 0.000 2.483 414 V HA 0.559 4.679 4.120 -0.001 0.000 0.297 414 V C -1.027 174.914 176.094 -0.256 0.000 1.027 414 V CA -0.453 61.729 62.300 -0.197 0.000 0.855 414 V CB 1.386 33.158 31.823 -0.085 0.000 0.995 414 V HN 0.698 nan 8.190 nan 0.000 0.424 415 F N 3.096 123.078 119.950 0.054 0.000 2.482 415 F HA 0.797 5.322 4.527 -0.004 0.000 0.331 415 F C 0.572 176.407 175.800 0.059 0.000 1.115 415 F CA -0.252 57.792 58.000 0.073 0.000 0.955 415 F CB 2.264 41.293 39.000 0.048 0.000 1.136 415 F HN 0.610 nan 8.300 nan 0.000 0.452 416 S N 1.189 117.047 115.700 0.263 0.000 2.705 416 S HA 0.496 4.965 4.470 -0.001 0.000 0.280 416 S C -0.471 174.195 174.600 0.110 0.000 1.174 416 S CA -1.041 57.243 58.200 0.140 0.000 0.823 416 S CB 1.450 64.690 63.200 0.068 0.000 1.162 416 S HN 0.618 nan 8.310 nan 0.000 0.487 417 N N -0.112 118.616 118.700 0.045 0.000 2.725 417 N HA -0.147 4.592 4.740 -0.001 0.000 0.251 417 N C -0.934 174.564 175.510 -0.020 0.000 1.031 417 N CA 0.572 53.621 53.050 -0.002 0.000 0.720 417 N CB -1.654 36.821 38.487 -0.021 0.000 0.930 417 N HN 0.688 nan 8.380 nan 0.000 0.543 418 I N 0.611 121.173 120.570 -0.014 0.000 2.471 418 I HA 0.073 4.242 4.170 -0.001 0.000 0.286 418 I C 0.646 176.622 176.117 -0.235 0.000 1.079 418 I CA 0.338 61.592 61.300 -0.078 0.000 1.398 418 I CB 0.525 38.551 38.000 0.043 0.000 1.403 418 I HN 0.107 nan 8.210 nan 0.000 0.530 419 K N 6.997 127.166 120.400 -0.386 0.000 2.502 419 K HA 0.711 5.030 4.320 -0.001 0.000 0.257 419 K C -1.361 174.986 176.600 -0.421 0.000 0.938 419 K CA -0.654 55.355 56.287 -0.463 0.000 0.819 419 K CB 2.544 34.884 32.500 -0.266 0.000 1.333 419 K HN 0.398 nan 8.250 nan 0.000 0.434 420 F N -1.443 118.418 119.950 -0.148 0.000 2.668 420 F HA 0.853 5.377 4.527 -0.005 0.000 0.309 420 F C 0.105 175.921 175.800 0.026 0.000 1.117 420 F CA -0.780 57.196 58.000 -0.039 0.000 0.951 420 F CB 1.815 40.864 39.000 0.082 0.000 1.323 420 F HN 0.719 nan 8.300 nan 0.000 0.451 421 G N 0.158 109.127 108.800 0.283 0.000 2.398 421 G HA2 0.195 4.155 3.960 -0.001 0.000 0.251 421 G HA3 0.195 4.155 3.960 -0.001 0.000 0.251 421 G C -2.032 172.957 174.900 0.149 0.000 1.277 421 G CA -0.901 44.308 45.100 0.182 0.000 0.927 421 G HN 0.677 nan 8.290 nan 0.000 0.477 422 D N 0.632 121.088 120.400 0.093 0.000 2.423 422 D HA 0.288 4.927 4.640 -0.001 0.000 0.238 422 D C 0.967 177.317 176.300 0.084 0.000 1.142 422 D CA 0.241 54.289 54.000 0.079 0.000 0.884 422 D CB 0.871 41.696 40.800 0.041 0.000 1.199 422 D HN 0.415 nan 8.370 nan 0.000 0.438 423 I N 1.147 121.771 120.570 0.089 0.000 2.741 423 I HA -0.005 4.164 4.170 -0.001 0.000 0.288 423 I C 1.701 177.840 176.117 0.036 0.000 1.192 423 I CA 0.769 62.123 61.300 0.090 0.000 1.426 423 I CB 0.117 38.169 38.000 0.087 0.000 1.367 423 I HN 0.704 nan 8.210 nan 0.000 0.563 424 G N 4.100 112.922 108.800 0.037 0.000 2.179 424 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.260 424 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.260 424 G C 0.885 175.641 174.900 -0.240 0.000 0.977 424 G CA 0.630 45.634 45.100 -0.161 0.000 0.641 424 G HN 0.748 nan 8.290 nan 0.000 0.533 425 S N -0.587 115.066 115.700 -0.079 0.000 2.511 425 S HA 0.162 4.631 4.470 -0.001 0.000 0.214 425 S C 2.005 176.582 174.600 -0.039 0.000 0.997 425 S CA 1.456 59.609 58.200 -0.079 0.000 0.908 425 S CB -0.018 63.161 63.200 -0.035 0.000 0.803 425 S HN 1.239 nan 8.310 nan 0.000 0.504 426 T N -0.303 114.289 114.554 0.063 0.000 3.129 426 T HA 0.367 4.716 4.350 -0.001 0.000 0.251 426 T C 0.144 174.961 174.700 0.195 0.000 1.117 426 T CA -0.346 61.811 62.100 0.095 0.000 1.034 426 T CB -0.799 68.127 68.868 0.098 0.000 0.968 426 T HN 0.595 nan 8.240 nan 0.000 0.526 427 F N 0.165 120.082 119.950 -0.054 0.000 2.686 427 F HA 0.815 5.326 4.527 -0.028 0.000 0.311 427 F C -0.949 174.828 175.800 -0.038 0.000 1.128 427 F CA -1.581 56.388 58.000 -0.050 0.000 0.946 427 F CB 1.209 40.176 39.000 -0.055 0.000 1.336 427 F HN 0.066 nan 8.300 nan 0.000 0.457 428 S N 0.035 115.676 115.700 -0.098 0.000 2.661 428 S HA 0.988 5.457 4.470 -0.001 0.000 0.285 428 S C -0.805 173.763 174.600 -0.054 0.000 1.138 428 S CA -0.389 57.692 58.200 -0.198 0.000 0.855 428 S CB 1.518 64.652 63.200 -0.109 0.000 1.136 428 S HN 1.609 nan 8.310 nan 0.000 0.484 429 G N -0.613 108.139 108.800 -0.080 0.000 2.563 429 G HA2 0.704 4.663 3.960 -0.001 0.000 0.302 429 G HA3 0.704 4.663 3.960 -0.001 0.000 0.302 429 G C -1.182 173.707 174.900 -0.019 0.000 1.301 429 G CA -0.647 44.447 45.100 -0.009 0.000 0.965 429 G HN 0.935 nan 8.290 nan 0.000 0.480 430 T N -1.234 113.321 114.554 0.000 0.000 2.853 430 T HA 0.686 5.035 4.350 -0.001 0.000 0.311 430 T C 0.055 174.757 174.700 0.003 0.000 1.307 430 T CA 0.080 62.177 62.100 -0.005 0.000 1.019 430 T CB 1.451 70.314 68.868 -0.008 0.000 1.264 430 T HN 1.267 nan 8.240 nan 0.000 0.497 431 S N 0.000 115.700 115.700 0.000 0.000 2.498 431 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 431 S CA 0.000 58.202 58.200 0.003 0.000 1.107 431 S CB 0.000 63.202 63.200 0.003 0.000 0.593 431 S HN 0.000 nan 8.310 nan 0.000 0.517