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 1hxh_1_D DATA FIRST_RESID 1 DATA SEQUENCE TNRLQGKVAL VTGGASGVGL EVVKLLLGEG AKVAFSDINE AAGQQLAAEL DATA SEQUENCE GERSMFVRHD VSSEADWTLV MAAVQRRLGT LNVLVNNAGI LLPGDMETGR DATA SEQUENCE LEDFSRLLKI NTESVFIGCQ QGIAAMKETG GSIINMASVS SWLPIEQYAG DATA SEQUENCE YSASKAAVSA LTRAAALSCR KQGYAIRVNS IHPDGIYTPM MQASLPKGVS DATA SEQUENCE KEMVLHDPKL NRAGRAYMPE RIAQLVLFLA SDESSVMSGS ELHADNSILG DATA SEQUENCE MGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.709 174.700 0.015 0.000 1.109 1 T CA 0.000 62.109 62.100 0.015 0.000 1.349 1 T CB 0.000 68.878 68.868 0.017 0.000 0.612 2 N N -0.385 118.324 118.700 0.015 0.000 2.203 2 N HA 0.108 4.851 4.740 0.006 0.000 0.207 2 N C 1.403 176.922 175.510 0.015 0.000 1.130 2 N CA -0.467 52.591 53.050 0.014 0.000 0.861 2 N CB -0.115 38.379 38.487 0.012 0.000 1.005 2 N HN 0.644 nan 8.380 nan 0.000 0.507 3 R N 0.834 121.344 120.500 0.017 0.000 2.133 3 R HA -0.035 4.309 4.340 0.006 0.000 0.247 3 R C 0.312 176.621 176.300 0.016 0.000 1.151 3 R CA 1.189 57.300 56.100 0.018 0.000 0.971 3 R CB -0.126 30.188 30.300 0.024 0.000 0.866 3 R HN 0.342 nan 8.270 nan 0.000 0.447 4 L N 0.657 121.890 121.223 0.016 0.000 3.062 4 L HA 0.167 4.511 4.340 0.006 0.000 0.255 4 L C 1.808 178.685 176.870 0.013 0.000 1.274 4 L CA -0.221 54.627 54.840 0.014 0.000 1.047 4 L CB 0.452 42.520 42.059 0.016 0.000 1.402 4 L HN 0.237 nan 8.230 nan 0.000 0.550 5 Q N 1.437 121.245 119.800 0.012 0.000 2.156 5 Q HA -0.218 4.125 4.340 0.006 0.000 0.211 5 Q C 1.764 177.771 176.000 0.011 0.000 0.995 5 Q CA 2.155 57.965 55.803 0.012 0.000 0.877 5 Q CB -0.003 28.741 28.738 0.010 0.000 0.920 5 Q HN 0.625 nan 8.270 nan 0.000 0.416 6 G N -0.107 108.698 108.800 0.008 0.000 3.141 6 G HA2 0.036 3.999 3.960 0.006 0.000 0.218 6 G HA3 0.036 3.999 3.960 0.006 0.000 0.218 6 G C -0.130 174.773 174.900 0.005 0.000 1.170 6 G CA -0.347 44.756 45.100 0.006 0.000 0.769 6 G HN -0.022 nan 8.290 nan 0.000 0.546 7 K N 0.669 121.074 120.400 0.008 0.000 2.174 7 K HA 0.498 4.822 4.320 0.006 0.000 0.275 7 K C -0.778 175.830 176.600 0.014 0.000 1.015 7 K CA -0.444 55.848 56.287 0.009 0.000 0.933 7 K CB 2.353 34.859 32.500 0.010 0.000 1.025 7 K HN -0.110 nan 8.250 nan 0.000 0.463 8 V N 1.828 121.751 119.914 0.015 0.000 2.443 8 V HA 0.508 4.631 4.120 0.006 0.000 0.293 8 V C -0.453 175.657 176.094 0.025 0.000 1.021 8 V CA -0.995 61.317 62.300 0.019 0.000 0.848 8 V CB 1.502 33.332 31.823 0.011 0.000 0.998 8 V HN 0.852 nan 8.190 nan 0.000 0.424 9 A N 4.788 127.631 122.820 0.037 0.000 2.374 9 A HA 0.978 5.301 4.320 0.006 0.000 0.317 9 A C -1.346 176.273 177.584 0.059 0.000 1.094 9 A CA -0.646 51.420 52.037 0.049 0.000 0.765 9 A CB 1.775 20.807 19.000 0.054 0.000 1.268 9 A HN 0.866 nan 8.150 nan 0.000 0.438 10 L N 2.263 123.528 121.223 0.069 0.000 2.356 10 L HA 0.707 5.051 4.340 0.006 0.000 0.277 10 L C -1.319 175.613 176.870 0.103 0.000 0.996 10 L CA -0.290 54.595 54.840 0.074 0.000 0.822 10 L CB 1.925 44.020 42.059 0.060 0.000 1.256 10 L HN 0.377 nan 8.230 nan 0.000 0.413 11 V N 3.953 123.939 119.914 0.120 0.000 2.326 11 V HA 0.453 4.576 4.120 0.006 0.000 0.281 11 V C 0.328 176.502 176.094 0.133 0.000 1.015 11 V CA -0.321 62.056 62.300 0.130 0.000 0.823 11 V CB 1.441 33.342 31.823 0.131 0.000 1.009 11 V HN 0.893 nan 8.190 nan 0.000 0.436 12 T N 0.880 115.499 114.554 0.109 0.000 2.904 12 T HA 0.528 4.881 4.350 0.006 0.000 0.290 12 T C 1.112 175.858 174.700 0.076 0.000 1.018 12 T CA 0.330 62.467 62.100 0.062 0.000 1.075 12 T CB 1.410 70.286 68.868 0.013 0.000 0.986 12 T HN 1.805 nan 8.240 nan 0.000 0.523 13 G N 0.768 109.604 108.800 0.060 0.000 2.356 13 G HA2 -0.131 3.832 3.960 0.006 0.000 0.296 13 G HA3 -0.131 3.832 3.960 0.006 0.000 0.296 13 G C 0.785 175.761 174.900 0.127 0.000 1.022 13 G CA 0.124 45.275 45.100 0.085 0.000 0.961 13 G HN 1.464 nan 8.290 nan 0.000 0.510 14 G N -1.157 107.769 108.800 0.209 0.000 3.042 14 G HA2 0.457 4.421 3.960 0.006 0.000 0.212 14 G HA3 0.457 4.421 3.960 0.006 0.000 0.212 14 G C 1.287 176.300 174.900 0.189 0.000 1.166 14 G CA 1.037 46.268 45.100 0.218 0.000 0.767 14 G HN 1.390 nan 8.290 nan 0.000 0.546 15 A N 0.143 123.115 122.820 0.254 0.000 2.308 15 A HA 0.589 4.913 4.320 0.006 0.000 0.217 15 A C 1.138 178.756 177.584 0.056 0.000 1.216 15 A CA 0.787 52.938 52.037 0.189 0.000 0.864 15 A CB -0.006 19.169 19.000 0.291 0.000 0.902 15 A HN 0.753 nan 8.150 nan 0.000 0.499 16 S N -3.567 112.157 115.700 0.040 0.000 2.643 16 S HA 0.669 5.143 4.470 0.006 0.000 0.270 16 S C 0.513 175.116 174.600 0.005 0.000 1.166 16 S CA 0.248 58.453 58.200 0.008 0.000 0.815 16 S CB 0.638 63.843 63.200 0.007 0.000 1.139 16 S HN 2.004 nan 8.310 nan 0.000 0.472 17 G N 0.662 109.457 108.800 -0.008 0.000 2.582 17 G HA2 -0.259 3.704 3.960 0.006 0.000 0.288 17 G HA3 -0.259 3.704 3.960 0.006 0.000 0.288 17 G C 0.821 175.728 174.900 0.012 0.000 1.247 17 G CA 0.444 45.543 45.100 -0.002 0.000 0.972 17 G HN 1.627 nan 8.290 nan 0.000 0.557 18 V N 1.831 121.760 119.914 0.025 0.000 2.332 18 V HA -0.087 4.037 4.120 0.006 0.000 0.248 18 V C 3.255 179.366 176.094 0.029 0.000 1.055 18 V CA 3.457 65.778 62.300 0.035 0.000 1.038 18 V CB -1.377 30.473 31.823 0.046 0.000 0.651 18 V HN 1.426 nan 8.190 nan 0.000 0.450 19 G N -0.185 108.635 108.800 0.033 0.000 2.446 19 G HA2 -0.289 3.674 3.960 0.006 0.000 0.217 19 G HA3 -0.289 3.674 3.960 0.006 0.000 0.217 19 G C 1.569 176.470 174.900 0.002 0.000 1.168 19 G CA 1.267 46.389 45.100 0.038 0.000 0.771 19 G HN 0.445 nan 8.290 nan 0.000 0.551 20 L N 0.640 121.849 121.223 -0.023 0.000 2.046 20 L HA 0.021 4.365 4.340 0.006 0.000 0.208 20 L C 2.573 179.401 176.870 -0.070 0.000 1.077 20 L CA 1.861 56.649 54.840 -0.087 0.000 0.747 20 L CB -0.503 41.508 42.059 -0.081 0.000 0.896 20 L HN 0.140 nan 8.230 nan 0.000 0.432 21 E N -0.529 119.655 120.200 -0.026 0.000 2.110 21 E HA -0.149 4.205 4.350 0.006 0.000 0.193 21 E C 2.362 178.959 176.600 -0.005 0.000 0.988 21 E CA 1.381 57.775 56.400 -0.010 0.000 0.804 21 E CB -0.607 29.103 29.700 0.015 0.000 0.745 21 E HN 0.415 nan 8.360 nan 0.000 0.458 22 V N 1.154 121.071 119.914 0.005 0.000 2.287 22 V HA -0.239 3.884 4.120 0.006 0.000 0.248 22 V C 2.592 178.686 176.094 -0.000 0.000 1.053 22 V CA 1.449 63.759 62.300 0.017 0.000 1.027 22 V CB -0.590 31.253 31.823 0.034 0.000 0.646 22 V HN 0.064 nan 8.190 nan 0.000 0.447 23 V N -0.233 119.660 119.914 -0.034 0.000 2.287 23 V HA -0.322 3.802 4.120 0.006 0.000 0.248 23 V C 2.461 178.516 176.094 -0.064 0.000 1.053 23 V CA 2.254 64.512 62.300 -0.069 0.000 1.027 23 V CB -0.737 30.956 31.823 -0.216 0.000 0.646 23 V HN 0.550 nan 8.190 nan 0.000 0.447 24 K N -0.374 119.982 120.400 -0.074 0.000 2.057 24 K HA -0.123 4.200 4.320 0.006 0.000 0.207 24 K C 2.123 178.714 176.600 -0.016 0.000 1.049 24 K CA 1.374 57.632 56.287 -0.049 0.000 0.931 24 K CB -0.324 32.149 32.500 -0.046 0.000 0.714 24 K HN 0.367 nan 8.250 nan 0.000 0.440 25 L N 0.888 122.110 121.223 -0.002 0.000 2.056 25 L HA -0.171 4.172 4.340 0.006 0.000 0.207 25 L C 2.358 179.240 176.870 0.018 0.000 1.078 25 L CA 0.936 55.784 54.840 0.014 0.000 0.749 25 L CB -0.407 41.668 42.059 0.027 0.000 0.901 25 L HN 0.176 nan 8.230 nan 0.000 0.433 26 L N -0.554 120.679 121.223 0.018 0.000 2.017 26 L HA -0.247 4.097 4.340 0.006 0.000 0.208 26 L C 2.525 179.407 176.870 0.020 0.000 1.073 26 L CA 1.254 56.108 54.840 0.023 0.000 0.745 26 L CB -0.476 41.600 42.059 0.029 0.000 0.894 26 L HN 0.251 nan 8.230 nan 0.000 0.432 27 L N -0.408 120.823 121.223 0.013 0.000 2.083 27 L HA -0.152 4.191 4.340 0.006 0.000 0.209 27 L C 2.604 179.482 176.870 0.014 0.000 1.083 27 L CA 1.356 56.205 54.840 0.014 0.000 0.752 27 L CB -1.050 41.012 42.059 0.005 0.000 0.899 27 L HN 0.344 nan 8.230 nan 0.000 0.433 28 G N -0.808 107.998 108.800 0.011 0.000 2.470 28 G HA2 -0.173 3.791 3.960 0.006 0.000 0.220 28 G HA3 -0.173 3.791 3.960 0.006 0.000 0.220 28 G C 1.280 176.190 174.900 0.017 0.000 1.121 28 G CA 0.313 45.421 45.100 0.012 0.000 0.766 28 G HN 0.296 nan 8.290 nan 0.000 0.553 29 E N 0.047 120.259 120.200 0.020 0.000 2.463 29 E HA 0.205 4.559 4.350 0.006 0.000 0.193 29 E C 1.647 178.259 176.600 0.020 0.000 1.041 29 E CA 0.448 56.861 56.400 0.022 0.000 0.879 29 E CB 0.189 29.905 29.700 0.026 0.000 0.997 29 E HN 0.411 nan 8.360 nan 0.000 0.478 30 G N 1.103 109.915 108.800 0.019 0.000 2.157 30 G HA2 -0.270 3.693 3.960 0.006 0.000 0.239 30 G HA3 -0.270 3.693 3.960 0.006 0.000 0.239 30 G C 0.572 175.484 174.900 0.020 0.000 0.982 30 G CA 0.114 45.225 45.100 0.018 0.000 0.650 30 G HN 0.521 nan 8.290 nan 0.000 0.527 31 A N -0.217 122.616 122.820 0.022 0.000 2.296 31 A HA 0.689 5.012 4.320 0.006 0.000 0.264 31 A C 0.569 178.171 177.584 0.030 0.000 1.097 31 A CA 0.257 52.309 52.037 0.024 0.000 0.811 31 A CB 0.433 19.448 19.000 0.026 0.000 1.072 31 A HN 0.399 nan 8.150 nan 0.000 0.495 32 K N 0.011 120.430 120.400 0.032 0.000 2.183 32 K HA 0.551 4.875 4.320 0.006 0.000 0.274 32 K C -1.486 175.146 176.600 0.053 0.000 1.009 32 K CA -0.340 55.971 56.287 0.041 0.000 0.888 32 K CB 1.662 34.181 32.500 0.031 0.000 1.078 32 K HN 0.330 nan 8.250 nan 0.000 0.459 33 V N 2.163 122.125 119.914 0.080 0.000 2.488 33 V HA 0.361 4.485 4.120 0.006 0.000 0.293 33 V C -0.513 175.688 176.094 0.178 0.000 1.027 33 V CA -1.068 61.299 62.300 0.112 0.000 0.862 33 V CB 1.519 33.407 31.823 0.108 0.000 1.008 33 V HN 0.909 nan 8.190 nan 0.000 0.428 34 A N 5.565 128.462 122.820 0.127 0.000 2.327 34 A HA 0.946 5.270 4.320 0.006 0.000 0.283 34 A C -0.659 177.041 177.584 0.193 0.000 1.127 34 A CA -0.273 51.822 52.037 0.096 0.000 0.810 34 A CB 0.441 19.423 19.000 -0.030 0.000 1.066 34 A HN 1.115 nan 8.150 nan 0.000 0.492 35 F N 0.960 120.909 119.950 -0.003 0.000 2.556 35 F HA 0.757 5.287 4.527 0.006 0.000 0.314 35 F C 0.019 175.787 175.800 -0.053 0.000 1.106 35 F CA -0.659 57.354 58.000 0.021 0.000 0.911 35 F CB 1.675 40.732 39.000 0.094 0.000 1.190 35 F HN 0.537 nan 8.300 nan 0.000 0.448 36 S N 2.030 117.724 115.700 -0.010 0.000 2.568 36 S HA 0.817 5.291 4.470 0.006 0.000 0.302 36 S C -1.562 173.055 174.600 0.029 0.000 1.082 36 S CA -0.360 57.709 58.200 -0.219 0.000 1.009 36 S CB 2.406 65.522 63.200 -0.141 0.000 1.069 36 S HN 0.918 nan 8.310 nan 0.000 0.500 37 D N -0.583 119.838 120.400 0.036 0.000 2.865 37 D HA 0.243 4.887 4.640 0.006 0.000 0.343 37 D C 0.448 176.864 176.300 0.194 0.000 1.372 37 D CA -0.277 53.838 54.000 0.192 0.000 0.862 37 D CB 1.064 42.078 40.800 0.357 0.000 1.425 37 D HN 0.657 nan 8.370 nan 0.000 0.501 38 I N -1.638 119.030 120.570 0.164 0.000 3.783 38 I HA 0.332 4.506 4.170 0.006 0.000 0.310 38 I C 0.518 176.717 176.117 0.136 0.000 1.274 38 I CA 0.038 61.409 61.300 0.118 0.000 1.294 38 I CB 0.175 38.208 38.000 0.056 0.000 1.051 38 I HN -0.044 nan 8.210 nan 0.000 0.435 39 N N 2.546 121.329 118.700 0.138 0.000 2.501 39 N HA 0.079 4.822 4.740 0.006 0.000 0.245 39 N C 0.539 176.034 175.510 -0.025 0.000 0.974 39 N CA 0.064 53.140 53.050 0.043 0.000 0.941 39 N CB 1.522 40.007 38.487 -0.004 0.000 1.122 39 N HN 0.269 nan 8.380 nan 0.000 0.507 40 E N 3.301 123.523 120.200 0.037 0.000 2.047 40 E HA -0.111 4.243 4.350 0.006 0.000 0.191 40 E C 1.522 178.012 176.600 -0.183 0.000 0.987 40 E CA 1.491 57.904 56.400 0.022 0.000 0.799 40 E CB 0.122 29.893 29.700 0.118 0.000 0.752 40 E HN 0.705 nan 8.360 nan 0.000 0.449 41 A N 0.877 123.631 122.820 -0.111 0.000 1.898 41 A HA -0.074 4.250 4.320 0.006 0.000 0.216 41 A C 2.376 179.855 177.584 -0.174 0.000 1.181 41 A CA 1.742 53.711 52.037 -0.114 0.000 0.620 41 A CB -0.813 18.151 19.000 -0.060 0.000 0.819 41 A HN 0.402 nan 8.150 nan 0.000 0.442 42 A N -0.513 122.195 122.820 -0.187 0.000 1.898 42 A HA 0.149 4.472 4.320 0.006 0.000 0.216 42 A C 2.384 179.794 177.584 -0.291 0.000 1.181 42 A CA 1.857 53.789 52.037 -0.176 0.000 0.620 42 A CB -1.296 17.633 19.000 -0.118 0.000 0.819 42 A HN 0.700 nan 8.150 nan 0.000 0.442 43 G N -1.407 107.005 108.800 -0.648 0.000 2.408 43 G HA2 -0.166 3.798 3.960 0.006 0.000 0.217 43 G HA3 -0.166 3.798 3.960 0.006 0.000 0.217 43 G C 1.574 175.993 174.900 -0.800 0.000 1.150 43 G CA 0.838 45.238 45.100 -1.167 0.000 0.776 43 G HN 0.430 nan 8.290 nan 0.000 0.542 44 Q N -0.205 119.225 119.800 -0.617 0.000 2.119 44 Q HA -0.093 4.251 4.340 0.006 0.000 0.201 44 Q C 2.551 178.507 176.000 -0.073 0.000 0.972 44 Q CA 1.457 57.145 55.803 -0.192 0.000 0.847 44 Q CB -0.271 28.409 28.738 -0.097 0.000 0.903 44 Q HN 0.574 nan 8.270 nan 0.000 0.433 45 Q N 0.677 120.420 119.800 -0.095 0.000 2.119 45 Q HA -0.054 4.289 4.340 0.006 0.000 0.201 45 Q C 2.002 178.002 176.000 0.001 0.000 0.972 45 Q CA 1.078 56.858 55.803 -0.038 0.000 0.847 45 Q CB -0.291 28.418 28.738 -0.049 0.000 0.903 45 Q HN 0.353 nan 8.270 nan 0.000 0.433 46 L N -0.354 120.879 121.223 0.016 0.000 2.017 46 L HA -0.152 4.191 4.340 0.006 0.000 0.208 46 L C 2.343 179.320 176.870 0.178 0.000 1.073 46 L CA 1.162 56.051 54.840 0.081 0.000 0.745 46 L CB -0.701 41.433 42.059 0.125 0.000 0.894 46 L HN 0.342 nan 8.230 nan 0.000 0.432 47 A N -0.201 122.810 122.820 0.318 0.000 1.940 47 A HA -0.211 4.112 4.320 0.006 0.000 0.219 47 A C 2.491 180.168 177.584 0.155 0.000 1.176 47 A CA 1.742 53.977 52.037 0.330 0.000 0.631 47 A CB -0.715 18.448 19.000 0.272 0.000 0.814 47 A HN 0.441 nan 8.150 nan 0.000 0.446 48 A N -0.196 122.679 122.820 0.091 0.000 1.902 48 A HA -0.194 4.129 4.320 0.006 0.000 0.217 48 A C 1.914 179.525 177.584 0.046 0.000 1.181 48 A CA 1.758 53.828 52.037 0.055 0.000 0.623 48 A CB -0.513 18.505 19.000 0.030 0.000 0.818 48 A HN 0.646 nan 8.150 nan 0.000 0.443 49 E N -0.331 119.894 120.200 0.041 0.000 2.106 49 E HA -0.092 4.261 4.350 0.006 0.000 0.192 49 E C 1.837 178.451 176.600 0.023 0.000 0.984 49 E CA 1.103 57.517 56.400 0.022 0.000 0.806 49 E CB -0.222 29.483 29.700 0.008 0.000 0.750 49 E HN 0.635 nan 8.360 nan 0.000 0.458 50 L N -0.343 120.903 121.223 0.038 0.000 2.313 50 L HA 0.099 4.442 4.340 0.006 0.000 0.214 50 L C 1.185 178.083 176.870 0.046 0.000 1.119 50 L CA 0.421 55.277 54.840 0.027 0.000 0.809 50 L CB -0.409 41.657 42.059 0.011 0.000 0.933 50 L HN 0.221 nan 8.230 nan 0.000 0.449 51 G N -0.383 108.455 108.800 0.063 0.000 2.631 51 G HA2 -0.197 3.767 3.960 0.006 0.000 0.504 51 G HA3 -0.197 3.767 3.960 0.006 0.000 0.504 51 G C 0.262 175.202 174.900 0.066 0.000 1.306 51 G CA -0.338 44.794 45.100 0.054 0.000 0.897 51 G HN -0.029 nan 8.290 nan 0.000 0.520 52 E N 0.048 120.278 120.200 0.050 0.000 2.209 52 E HA -0.114 4.240 4.350 0.006 0.000 0.196 52 E C 2.554 179.183 176.600 0.049 0.000 0.993 52 E CA 1.235 57.662 56.400 0.045 0.000 0.819 52 E CB -0.077 29.642 29.700 0.031 0.000 0.745 52 E HN 0.520 nan 8.360 nan 0.000 0.477 53 R N 0.575 121.106 120.500 0.052 0.000 2.310 53 R HA 0.055 4.399 4.340 0.006 0.000 0.202 53 R C 0.902 177.249 176.300 0.080 0.000 0.933 53 R CA 0.090 56.222 56.100 0.053 0.000 1.054 53 R CB 0.282 30.607 30.300 0.041 0.000 0.985 53 R HN -0.013 nan 8.270 nan 0.000 0.489 54 S N 0.005 115.772 115.700 0.112 0.000 2.621 54 S HA 0.614 5.088 4.470 0.006 0.000 0.302 54 S C -0.330 174.379 174.600 0.181 0.000 1.093 54 S CA -0.855 57.465 58.200 0.199 0.000 1.017 54 S CB 2.130 65.499 63.200 0.281 0.000 1.077 54 S HN 0.123 nan 8.310 nan 0.000 0.517 55 M N 2.984 122.696 119.600 0.187 0.000 2.322 55 M HA 0.518 5.001 4.480 0.006 0.000 0.286 55 M C -2.281 173.878 176.300 -0.234 0.000 1.111 55 M CA -0.715 54.599 55.300 0.023 0.000 0.941 55 M CB 1.661 34.249 32.600 -0.020 0.000 1.671 55 M HN 0.839 nan 8.290 nan 0.000 0.470 56 F N 5.601 125.244 119.950 -0.511 0.000 2.394 56 F HA 0.742 5.272 4.527 0.006 0.000 0.340 56 F C -1.501 174.040 175.800 -0.432 0.000 1.105 56 F CA -0.216 57.275 58.000 -0.848 0.000 1.124 56 F CB 1.127 39.693 39.000 -0.724 0.000 1.145 56 F HN 0.318 nan 8.300 nan 0.000 0.505 57 V N 6.369 125.408 119.914 -1.458 0.000 2.709 57 V HA 0.440 4.564 4.120 0.006 0.000 0.308 57 V C -0.279 174.961 176.094 -1.424 0.000 1.062 57 V CA -1.160 60.478 62.300 -1.103 0.000 0.901 57 V CB 1.735 33.193 31.823 -0.608 0.000 1.003 57 V HN 0.774 nan 8.190 nan 0.000 0.425 58 R N 2.442 122.474 120.500 -0.780 0.000 2.438 58 R HA 0.405 4.748 4.340 0.006 0.000 0.287 58 R C -0.616 175.558 176.300 -0.209 0.000 1.077 58 R CA -0.127 55.765 56.100 -0.346 0.000 1.034 58 R CB 0.360 30.637 30.300 -0.039 0.000 0.993 58 R HN 0.977 nan 8.270 nan 0.000 0.459 59 H N 2.198 121.109 119.070 -0.264 0.000 3.083 59 H HA 0.055 4.614 4.556 0.006 0.000 0.339 59 H C -1.592 173.618 175.328 -0.197 0.000 1.020 59 H CA -0.869 55.004 56.048 -0.292 0.000 1.360 59 H CB 1.423 30.922 29.762 -0.437 0.000 1.811 59 H HN 0.564 nan 8.280 nan 0.000 0.493 60 D N 5.156 125.545 120.400 -0.019 0.000 2.393 60 D HA 0.016 4.660 4.640 0.006 0.000 0.232 60 D C 1.419 177.625 176.300 -0.156 0.000 1.192 60 D CA -0.349 53.609 54.000 -0.071 0.000 0.882 60 D CB 1.119 41.928 40.800 0.015 0.000 1.038 60 D HN 0.424 nan 8.370 nan 0.000 0.499 61 V N 2.040 121.742 119.914 -0.353 0.000 3.305 61 V HA -0.066 4.058 4.120 0.006 0.000 0.269 61 V C 1.473 177.725 176.094 0.263 0.000 1.157 61 V CA 1.412 63.544 62.300 -0.281 0.000 1.157 61 V CB -0.912 30.771 31.823 -0.233 0.000 0.772 61 V HN 0.501 nan 8.190 nan 0.000 0.498 62 S N -0.965 114.822 115.700 0.145 0.000 2.556 62 S HA 0.241 4.715 4.470 0.006 0.000 0.216 62 S C 0.854 175.568 174.600 0.189 0.000 0.970 62 S CA 0.339 58.637 58.200 0.164 0.000 0.912 62 S CB -0.043 63.206 63.200 0.081 0.000 0.790 62 S HN 0.575 nan 8.310 nan 0.000 0.504 63 S N 0.786 116.641 115.700 0.259 0.000 2.456 63 S HA 0.370 4.843 4.470 0.006 0.000 0.316 63 S C 0.656 175.461 174.600 0.342 0.000 1.089 63 S CA -0.625 57.716 58.200 0.235 0.000 1.101 63 S CB 1.208 64.503 63.200 0.158 0.000 0.995 63 S HN 0.435 nan 8.310 nan 0.000 0.468 64 E N 3.399 123.737 120.200 0.229 0.000 2.110 64 E HA -0.122 4.232 4.350 0.006 0.000 0.193 64 E C 2.177 178.895 176.600 0.196 0.000 0.988 64 E CA 1.289 57.812 56.400 0.205 0.000 0.804 64 E CB -0.133 29.630 29.700 0.104 0.000 0.745 64 E HN 0.784 nan 8.360 nan 0.000 0.458 65 A N 1.519 124.420 122.820 0.136 0.000 1.877 65 A HA -0.256 4.068 4.320 0.006 0.000 0.216 65 A C 1.889 179.526 177.584 0.088 0.000 1.186 65 A CA 1.914 54.005 52.037 0.090 0.000 0.620 65 A CB -0.474 18.562 19.000 0.060 0.000 0.822 65 A HN 0.134 nan 8.150 nan 0.000 0.443 66 D N -1.587 118.875 120.400 0.104 0.000 2.084 66 D HA -0.156 4.487 4.640 0.006 0.000 0.194 66 D C 1.697 177.993 176.300 -0.006 0.000 0.990 66 D CA 1.209 55.236 54.000 0.045 0.000 0.826 66 D CB -0.300 40.550 40.800 0.084 0.000 0.971 66 D HN 0.614 nan 8.370 nan 0.000 0.453 67 W N 0.772 122.078 121.300 0.010 0.000 2.321 67 W HA -0.170 4.493 4.660 0.006 0.000 0.306 67 W C 2.697 179.157 176.519 -0.100 0.000 1.217 67 W CA 1.769 59.077 57.345 -0.063 0.000 1.257 67 W CB -0.860 28.640 29.460 0.066 0.000 1.145 67 W HN -0.042 nan 8.180 nan 0.000 0.509 68 T N 0.926 115.588 114.554 0.181 0.000 2.720 68 T HA -0.225 4.129 4.350 0.006 0.000 0.268 68 T C 1.844 176.552 174.700 0.013 0.000 1.037 68 T CA 1.614 63.762 62.100 0.080 0.000 1.144 68 T CB -0.624 68.280 68.868 0.059 0.000 0.864 68 T HN 0.076 nan 8.240 nan 0.000 0.444 69 L N 0.453 121.665 121.223 -0.018 0.000 2.056 69 L HA -0.061 4.283 4.340 0.006 0.000 0.207 69 L C 2.679 179.476 176.870 -0.122 0.000 1.078 69 L CA 0.758 55.559 54.840 -0.065 0.000 0.749 69 L CB -0.627 41.391 42.059 -0.069 0.000 0.901 69 L HN 0.137 nan 8.230 nan 0.000 0.433 70 V N -0.421 119.367 119.914 -0.210 0.000 2.295 70 V HA -0.305 3.818 4.120 0.006 0.000 0.246 70 V C 2.615 178.594 176.094 -0.192 0.000 1.049 70 V CA 1.610 63.718 62.300 -0.321 0.000 1.024 70 V CB -0.386 31.023 31.823 -0.690 0.000 0.648 70 V HN 0.362 nan 8.190 nan 0.000 0.447 71 M N -0.220 119.322 119.600 -0.096 0.000 2.108 71 M HA -0.157 4.327 4.480 0.006 0.000 0.261 71 M C 2.377 178.653 176.300 -0.039 0.000 1.066 71 M CA 2.276 57.562 55.300 -0.023 0.000 1.107 71 M CB -1.466 31.169 32.600 0.058 0.000 1.356 71 M HN 0.428 nan 8.290 nan 0.000 0.406 72 A N 0.089 122.884 122.820 -0.043 0.000 1.898 72 A HA 0.070 4.393 4.320 0.006 0.000 0.216 72 A C 2.448 180.001 177.584 -0.052 0.000 1.181 72 A CA 1.902 53.916 52.037 -0.039 0.000 0.620 72 A CB -0.831 18.149 19.000 -0.034 0.000 0.819 72 A HN 0.468 nan 8.150 nan 0.000 0.442 73 A N -0.611 122.164 122.820 -0.075 0.000 1.902 73 A HA 0.007 4.330 4.320 0.006 0.000 0.217 73 A C 2.233 179.771 177.584 -0.077 0.000 1.181 73 A CA 1.766 53.754 52.037 -0.082 0.000 0.623 73 A CB -0.897 18.034 19.000 -0.115 0.000 0.818 73 A HN 0.357 nan 8.150 nan 0.000 0.443 74 V N -0.139 119.722 119.914 -0.089 0.000 2.358 74 V HA -0.284 3.840 4.120 0.006 0.000 0.246 74 V C 2.627 178.695 176.094 -0.044 0.000 1.047 74 V CA 2.264 64.519 62.300 -0.076 0.000 1.035 74 V CB -0.747 31.027 31.823 -0.081 0.000 0.658 74 V HN 0.644 nan 8.190 nan 0.000 0.452 75 Q N -0.774 119.003 119.800 -0.038 0.000 2.172 75 Q HA -0.138 4.206 4.340 0.006 0.000 0.200 75 Q C 2.452 178.438 176.000 -0.024 0.000 0.964 75 Q CA 0.987 56.775 55.803 -0.025 0.000 0.855 75 Q CB -0.158 28.567 28.738 -0.021 0.000 0.918 75 Q HN 0.486 nan 8.270 nan 0.000 0.444 76 R N 0.679 121.161 120.500 -0.029 0.000 2.096 76 R HA -0.151 4.193 4.340 0.006 0.000 0.235 76 R C 2.151 178.437 176.300 -0.022 0.000 1.127 76 R CA 1.428 57.513 56.100 -0.025 0.000 0.968 76 R CB 0.100 30.382 30.300 -0.029 0.000 0.861 76 R HN 0.030 nan 8.270 nan 0.000 0.440 77 R N -0.468 120.016 120.500 -0.026 0.000 2.105 77 R HA 0.098 4.442 4.340 0.006 0.000 0.214 77 R C 1.667 177.960 176.300 -0.011 0.000 1.091 77 R CA 0.760 56.848 56.100 -0.019 0.000 1.007 77 R CB 0.247 30.531 30.300 -0.027 0.000 0.912 77 R HN 0.199 nan 8.270 nan 0.000 0.450 78 L N -0.581 120.636 121.223 -0.011 0.000 2.701 78 L HA 0.450 4.793 4.340 0.006 0.000 0.238 78 L C 0.628 177.497 176.870 -0.002 0.000 1.106 78 L CA 0.056 54.895 54.840 -0.002 0.000 0.898 78 L CB 0.977 43.039 42.059 0.004 0.000 1.188 78 L HN 0.463 nan 8.230 nan 0.000 0.508 79 G N 0.069 108.865 108.800 -0.007 0.000 2.498 79 G HA2 -0.182 3.782 3.960 0.006 0.000 0.651 79 G HA3 -0.182 3.782 3.960 0.006 0.000 0.651 79 G C -0.408 174.487 174.900 -0.008 0.000 1.284 79 G CA -0.767 44.329 45.100 -0.007 0.000 0.950 79 G HN -0.142 nan 8.290 nan 0.000 0.511 80 T N 0.871 115.419 114.554 -0.009 0.000 2.829 80 T HA 0.352 4.706 4.350 0.006 0.000 0.293 80 T C 0.879 175.574 174.700 -0.008 0.000 0.970 80 T CA 0.355 62.448 62.100 -0.012 0.000 1.168 80 T CB 0.733 69.592 68.868 -0.015 0.000 0.911 80 T HN 0.842 nan 8.240 nan 0.000 0.535 81 L N 4.544 125.764 121.223 -0.006 0.000 2.453 81 L HA 0.218 4.562 4.340 0.006 0.000 0.272 81 L C 0.893 177.761 176.870 -0.002 0.000 1.182 81 L CA 0.241 55.082 54.840 0.002 0.000 0.858 81 L CB 0.468 42.533 42.059 0.010 0.000 1.120 81 L HN 0.768 nan 8.230 nan 0.000 0.474 82 N N 2.258 120.959 118.700 0.003 0.000 2.116 82 N HA 0.176 4.919 4.740 0.006 0.000 0.230 82 N C -1.269 174.243 175.510 0.004 0.000 1.326 82 N CA -0.284 52.765 53.050 -0.002 0.000 0.867 82 N CB 0.680 39.163 38.487 -0.007 0.000 1.174 82 N HN 0.203 nan 8.380 nan 0.000 0.506 83 V N 1.300 121.224 119.914 0.016 0.000 2.612 83 V HA 0.495 4.619 4.120 0.006 0.000 0.301 83 V C -1.558 174.564 176.094 0.046 0.000 1.059 83 V CA -0.795 61.519 62.300 0.024 0.000 0.886 83 V CB 2.081 33.919 31.823 0.024 0.000 1.007 83 V HN 0.181 nan 8.190 nan 0.000 0.426 84 L N 6.496 127.752 121.223 0.054 0.000 2.356 84 L HA 0.778 5.122 4.340 0.006 0.000 0.277 84 L C -0.765 176.161 176.870 0.092 0.000 0.996 84 L CA -0.189 54.706 54.840 0.092 0.000 0.822 84 L CB 2.038 44.160 42.059 0.106 0.000 1.256 84 L HN 0.432 nan 8.230 nan 0.000 0.413 85 V N 5.155 125.135 119.914 0.110 0.000 2.293 85 V HA 0.427 4.550 4.120 0.006 0.000 0.275 85 V C -0.133 176.040 176.094 0.132 0.000 1.021 85 V CA -0.684 61.677 62.300 0.102 0.000 0.815 85 V CB 0.850 32.724 31.823 0.086 0.000 1.025 85 V HN 0.701 nan 8.190 nan 0.000 0.448 86 N N 3.957 122.735 118.700 0.130 0.000 2.555 86 N HA 0.100 4.844 4.740 0.006 0.000 0.244 86 N C 0.753 176.327 175.510 0.107 0.000 1.114 86 N CA 0.127 53.271 53.050 0.157 0.000 0.963 86 N CB 0.821 39.392 38.487 0.141 0.000 1.276 86 N HN 0.734 nan 8.380 nan 0.000 0.510 87 N N 1.066 119.827 118.700 0.102 0.000 2.332 87 N HA 0.069 4.813 4.740 0.006 0.000 0.190 87 N C 0.110 175.662 175.510 0.070 0.000 1.117 87 N CA -0.241 52.855 53.050 0.076 0.000 0.883 87 N CB 0.384 38.915 38.487 0.074 0.000 1.089 87 N HN 0.386 nan 8.380 nan 0.000 0.480 88 A N -0.126 122.735 122.820 0.069 0.000 2.540 88 A HA 0.536 4.860 4.320 0.006 0.000 0.239 88 A C 0.650 178.271 177.584 0.061 0.000 1.061 88 A CA 0.734 52.800 52.037 0.049 0.000 0.758 88 A CB -0.429 18.573 19.000 0.004 0.000 0.991 88 A HN 0.444 nan 8.150 nan 0.000 0.502 89 G N 0.235 109.074 108.800 0.064 0.000 2.466 89 G HA2 0.562 4.525 3.960 0.006 0.000 0.291 89 G HA3 0.562 4.525 3.960 0.006 0.000 0.291 89 G C -0.977 173.983 174.900 0.099 0.000 1.460 89 G CA -0.134 45.020 45.100 0.089 0.000 0.791 89 G HN 1.623 nan 8.290 nan 0.000 0.505 90 I N -1.990 118.663 120.570 0.138 0.000 2.730 90 I HA 0.873 5.047 4.170 0.006 0.000 0.298 90 I C -1.429 174.790 176.117 0.170 0.000 1.089 90 I CA -1.431 59.940 61.300 0.118 0.000 1.041 90 I CB 2.423 40.478 38.000 0.091 0.000 1.235 90 I HN 0.515 nan 8.210 nan 0.000 0.423 91 L N 6.070 127.308 121.223 0.024 0.000 2.294 91 L HA 0.643 4.986 4.340 0.006 0.000 0.283 91 L C -1.437 175.434 176.870 0.002 0.000 1.015 91 L CA -0.149 54.596 54.840 -0.158 0.000 0.831 91 L CB 1.059 42.850 42.059 -0.447 0.000 1.217 91 L HN 0.613 nan 8.230 nan 0.000 0.420 92 L N 7.059 128.356 121.223 0.123 0.000 2.365 92 L HA 0.693 5.037 4.340 0.006 0.000 0.273 92 L C -2.201 174.811 176.870 0.237 0.000 1.000 92 L CA -1.735 53.201 54.840 0.161 0.000 0.819 92 L CB 2.168 44.313 42.059 0.144 0.000 1.284 92 L HN 0.479 nan 8.230 nan 0.000 0.418 93 P HA 0.562 nan 4.420 nan 0.000 0.282 93 P C -0.643 176.620 177.300 -0.063 0.000 1.259 93 P CA -0.394 62.654 63.100 -0.087 0.000 0.826 93 P CB 1.797 33.368 31.700 -0.215 0.000 1.064 94 G N 0.729 109.444 108.800 -0.142 0.000 2.318 94 G HA2 0.397 4.360 3.960 0.006 0.000 0.306 94 G HA3 0.397 4.360 3.960 0.006 0.000 0.306 94 G C -1.569 173.260 174.900 -0.118 0.000 1.696 94 G CA -0.760 44.281 45.100 -0.098 0.000 0.905 94 G HN 0.653 nan 8.290 nan 0.000 0.700 95 D N 1.677 122.008 120.400 -0.114 0.000 2.432 95 D HA 0.515 5.158 4.640 0.006 0.000 0.258 95 D C 1.665 177.911 176.300 -0.089 0.000 1.146 95 D CA -0.999 52.939 54.000 -0.103 0.000 1.015 95 D CB 0.670 41.413 40.800 -0.095 0.000 1.107 95 D HN 0.150 nan 8.370 nan 0.000 0.529 96 M N -0.484 119.066 119.600 -0.084 0.000 2.229 96 M HA -0.059 4.425 4.480 0.006 0.000 0.264 96 M C 1.761 178.026 176.300 -0.058 0.000 1.063 96 M CA 1.355 56.606 55.300 -0.082 0.000 1.114 96 M CB -1.057 31.499 32.600 -0.072 0.000 1.387 96 M HN 0.724 nan 8.290 nan 0.000 0.420 97 E N -0.020 120.151 120.200 -0.049 0.000 2.112 97 E HA -0.114 4.240 4.350 0.006 0.000 0.190 97 E C 1.277 177.859 176.600 -0.031 0.000 0.979 97 E CA 1.628 58.007 56.400 -0.035 0.000 0.814 97 E CB 0.351 30.032 29.700 -0.031 0.000 0.762 97 E HN 0.536 nan 8.360 nan 0.000 0.460 98 T N -3.490 111.041 114.554 -0.037 0.000 3.087 98 T HA 0.309 4.663 4.350 0.006 0.000 0.283 98 T C 0.663 175.345 174.700 -0.029 0.000 0.956 98 T CA -0.013 62.069 62.100 -0.030 0.000 0.894 98 T CB 0.733 69.582 68.868 -0.031 0.000 1.160 98 T HN 0.111 nan 8.240 nan 0.000 0.532 99 G N 1.542 110.318 108.800 -0.039 0.000 2.544 99 G HA2 0.476 4.440 3.960 0.006 0.000 0.242 99 G HA3 0.476 4.440 3.960 0.006 0.000 0.242 99 G C -0.416 174.483 174.900 -0.001 0.000 1.247 99 G CA -0.863 44.219 45.100 -0.030 0.000 0.840 99 G HN 0.463 nan 8.290 nan 0.000 0.578 100 R N 1.180 121.693 120.500 0.022 0.000 2.308 100 R HA 0.156 4.500 4.340 0.006 0.000 0.305 100 R C 1.158 177.509 176.300 0.085 0.000 1.053 100 R CA -0.853 55.272 56.100 0.042 0.000 0.957 100 R CB 1.433 31.757 30.300 0.040 0.000 1.022 100 R HN 0.438 nan 8.270 nan 0.000 0.461 101 L N 4.143 125.420 121.223 0.090 0.000 2.081 101 L HA -0.247 4.097 4.340 0.006 0.000 0.212 101 L C 2.095 179.047 176.870 0.136 0.000 1.080 101 L CA 2.023 56.948 54.840 0.143 0.000 0.754 101 L CB -0.433 41.689 42.059 0.106 0.000 0.893 101 L HN 0.761 nan 8.230 nan 0.000 0.433 102 E N -1.889 118.362 120.200 0.085 0.000 2.153 102 E HA -0.236 4.118 4.350 0.006 0.000 0.194 102 E C 1.387 178.034 176.600 0.079 0.000 0.988 102 E CA 1.342 57.780 56.400 0.063 0.000 0.811 102 E CB -0.521 29.205 29.700 0.043 0.000 0.746 102 E HN 0.516 nan 8.360 nan 0.000 0.466 103 D N 0.457 120.921 120.400 0.105 0.000 2.123 103 D HA -0.112 4.532 4.640 0.006 0.000 0.200 103 D C 1.600 178.023 176.300 0.204 0.000 0.976 103 D CA 0.702 54.778 54.000 0.127 0.000 0.831 103 D CB -0.405 40.461 40.800 0.111 0.000 0.974 103 D HN 0.175 nan 8.370 nan 0.000 0.469 104 F N 2.113 122.086 119.950 0.040 0.000 2.134 104 F HA -0.165 4.367 4.527 0.009 0.000 0.299 104 F C 2.353 178.173 175.800 0.034 0.000 1.097 104 F CA 0.947 58.972 58.000 0.042 0.000 1.264 104 F CB -0.553 38.467 39.000 0.033 0.000 1.001 104 F HN -0.173 nan 8.300 nan 0.000 0.479 105 S N 0.278 115.954 115.700 -0.040 0.000 2.370 105 S HA -0.250 4.224 4.470 0.006 0.000 0.226 105 S C 2.136 176.682 174.600 -0.089 0.000 1.033 105 S CA 1.510 59.620 58.200 -0.150 0.000 1.011 105 S CB -0.441 62.719 63.200 -0.065 0.000 0.852 105 S HN 0.417 nan 8.310 nan 0.000 0.457 106 R N 0.846 121.343 120.500 -0.005 0.000 2.081 106 R HA 0.002 4.346 4.340 0.006 0.000 0.235 106 R C 2.158 178.477 176.300 0.030 0.000 1.131 106 R CA 1.070 57.180 56.100 0.018 0.000 0.960 106 R CB -0.369 29.959 30.300 0.047 0.000 0.856 106 R HN 0.344 nan 8.270 nan 0.000 0.436 107 L N 0.431 121.697 121.223 0.072 0.000 2.046 107 L HA -0.212 4.132 4.340 0.006 0.000 0.208 107 L C 2.367 179.250 176.870 0.021 0.000 1.077 107 L CA 1.267 56.171 54.840 0.107 0.000 0.747 107 L CB -0.386 41.818 42.059 0.241 0.000 0.896 107 L HN 0.270 nan 8.230 nan 0.000 0.432 108 L N -0.311 120.851 121.223 -0.101 0.000 2.046 108 L HA -0.247 4.097 4.340 0.006 0.000 0.208 108 L C 2.698 179.517 176.870 -0.085 0.000 1.077 108 L CA 1.365 56.114 54.840 -0.151 0.000 0.747 108 L CB -0.522 41.333 42.059 -0.341 0.000 0.896 108 L HN 0.267 nan 8.230 nan 0.000 0.432 109 K N 0.422 120.780 120.400 -0.070 0.000 2.002 109 K HA -0.194 4.130 4.320 0.006 0.000 0.209 109 K C 2.069 178.673 176.600 0.006 0.000 1.048 109 K CA 1.431 57.698 56.287 -0.033 0.000 0.930 109 K CB 0.092 32.576 32.500 -0.025 0.000 0.714 109 K HN 0.120 nan 8.250 nan 0.000 0.438 110 I N 1.651 122.232 120.570 0.018 0.000 2.406 110 I HA -0.139 4.034 4.170 0.006 0.000 0.249 110 I C 1.519 177.665 176.117 0.048 0.000 1.122 110 I CA 1.089 62.413 61.300 0.039 0.000 1.431 110 I CB -1.120 36.907 38.000 0.046 0.000 1.087 110 I HN 0.241 nan 8.210 nan 0.000 0.424 111 N N 0.033 118.756 118.700 0.038 0.000 2.402 111 N HA -0.025 4.719 4.740 0.006 0.000 0.174 111 N C 1.713 177.234 175.510 0.018 0.000 1.027 111 N CA 1.111 54.178 53.050 0.028 0.000 0.891 111 N CB -0.052 38.435 38.487 0.000 0.000 1.016 111 N HN 0.249 nan 8.380 nan 0.000 0.439 112 T N 0.430 114.989 114.554 0.008 0.000 3.045 112 T HA 0.133 4.487 4.350 0.006 0.000 0.239 112 T C 1.519 176.242 174.700 0.039 0.000 1.008 112 T CA 0.311 62.417 62.100 0.010 0.000 1.143 112 T CB 0.263 69.118 68.868 -0.021 0.000 0.894 112 T HN 0.154 nan 8.240 nan 0.000 0.451 113 E N 1.934 122.145 120.200 0.018 0.000 2.153 113 E HA -0.118 4.235 4.350 0.006 0.000 0.194 113 E C 2.506 179.170 176.600 0.106 0.000 0.988 113 E CA 1.418 57.842 56.400 0.039 0.000 0.811 113 E CB -0.119 29.577 29.700 -0.007 0.000 0.746 113 E HN 0.543 nan 8.360 nan 0.000 0.466 114 S N 0.567 116.333 115.700 0.110 0.000 2.368 114 S HA -0.135 4.339 4.470 0.006 0.000 0.225 114 S C 2.218 176.886 174.600 0.115 0.000 1.030 114 S CA 1.097 59.401 58.200 0.173 0.000 0.999 114 S CB -0.574 62.738 63.200 0.186 0.000 0.844 114 S HN 0.054 nan 8.310 nan 0.000 0.459 115 V N 1.108 121.074 119.914 0.086 0.000 2.427 115 V HA -0.061 4.063 4.120 0.006 0.000 0.248 115 V C 2.095 178.178 176.094 -0.019 0.000 1.051 115 V CA 1.880 64.202 62.300 0.036 0.000 1.048 115 V CB -1.066 30.784 31.823 0.046 0.000 0.666 115 V HN 0.535 nan 8.190 nan 0.000 0.456 116 F N 0.810 120.701 119.950 -0.098 0.000 2.095 116 F HA -0.226 4.304 4.527 0.006 0.000 0.298 116 F C 2.109 177.781 175.800 -0.214 0.000 1.104 116 F CA 1.987 59.913 58.000 -0.122 0.000 1.232 116 F CB -0.188 38.759 39.000 -0.087 0.000 0.987 116 F HN 0.066 nan 8.300 nan 0.000 0.475 117 I N 0.089 120.589 120.570 -0.116 0.000 2.226 117 I HA -0.226 3.948 4.170 0.006 0.000 0.245 117 I C 2.789 178.360 176.117 -0.910 0.000 1.100 117 I CA 1.386 62.413 61.300 -0.456 0.000 1.374 117 I CB -1.405 36.324 38.000 -0.451 0.000 1.057 117 I HN 0.304 nan 8.210 nan 0.000 0.413 118 G N 0.111 108.283 108.800 -1.046 0.000 2.440 118 G HA2 -0.249 3.715 3.960 0.006 0.000 0.218 118 G HA3 -0.249 3.715 3.960 0.006 0.000 0.218 118 G C 1.714 176.290 174.900 -0.540 0.000 1.154 118 G CA 1.043 45.444 45.100 -1.165 0.000 0.767 118 G HN 0.411 nan 8.290 nan 0.000 0.552 119 C N 0.110 119.183 119.300 -0.379 0.000 2.429 119 C HA -0.043 4.420 4.460 0.006 0.000 0.277 119 C C 2.971 177.773 174.990 -0.314 0.000 1.262 119 C CA 0.971 59.824 59.018 -0.275 0.000 1.733 119 C CB -0.857 26.745 27.740 -0.230 0.000 2.010 119 C HN 0.514 nan 8.230 nan 0.000 0.483 120 Q N -0.006 119.526 119.800 -0.447 0.000 2.050 120 Q HA -0.218 4.126 4.340 0.006 0.000 0.202 120 Q C 2.422 178.259 176.000 -0.271 0.000 0.980 120 Q CA 1.362 56.936 55.803 -0.381 0.000 0.840 120 Q CB -0.319 28.148 28.738 -0.452 0.000 0.898 120 Q HN 0.712 nan 8.270 nan 0.000 0.424 121 Q N -0.577 119.033 119.800 -0.317 0.000 2.119 121 Q HA -0.106 4.238 4.340 0.006 0.000 0.201 121 Q C 2.124 178.050 176.000 -0.123 0.000 0.972 121 Q CA 1.466 57.150 55.803 -0.198 0.000 0.847 121 Q CB -0.292 28.316 28.738 -0.216 0.000 0.903 121 Q HN 0.467 nan 8.270 nan 0.000 0.433 122 G N 1.006 109.720 108.800 -0.143 0.000 2.402 122 G HA2 -0.183 3.780 3.960 0.006 0.000 0.216 122 G HA3 -0.183 3.780 3.960 0.006 0.000 0.216 122 G C 1.542 176.386 174.900 -0.093 0.000 1.162 122 G CA 0.360 45.414 45.100 -0.077 0.000 0.777 122 G HN 0.238 nan 8.290 nan 0.000 0.539 123 I N 1.497 121.996 120.570 -0.119 0.000 2.163 123 I HA -0.211 3.963 4.170 0.006 0.000 0.243 123 I C 3.300 179.306 176.117 -0.185 0.000 1.085 123 I CA 1.039 62.261 61.300 -0.129 0.000 1.347 123 I CB -0.227 37.723 38.000 -0.084 0.000 1.044 123 I HN 0.238 nan 8.210 nan 0.000 0.408 124 A N 0.712 123.441 122.820 -0.151 0.000 1.908 124 A HA -0.197 4.127 4.320 0.006 0.000 0.218 124 A C 2.513 180.021 177.584 -0.127 0.000 1.181 124 A CA 2.047 54.000 52.037 -0.139 0.000 0.627 124 A CB -0.843 18.096 19.000 -0.101 0.000 0.818 124 A HN 0.454 nan 8.150 nan 0.000 0.445 125 A N -1.195 121.567 122.820 -0.097 0.000 1.968 125 A HA 0.083 4.406 4.320 0.006 0.000 0.217 125 A C 2.078 179.609 177.584 -0.088 0.000 1.169 125 A CA 1.587 53.582 52.037 -0.071 0.000 0.638 125 A CB -0.328 18.651 19.000 -0.035 0.000 0.812 125 A HN 0.516 nan 8.150 nan 0.000 0.446 126 M N -0.681 118.851 119.600 -0.113 0.000 2.337 126 M HA 0.052 4.536 4.480 0.006 0.000 0.256 126 M C 1.652 177.849 176.300 -0.171 0.000 1.075 126 M CA 0.473 55.709 55.300 -0.107 0.000 1.024 126 M CB 0.226 32.785 32.600 -0.069 0.000 1.429 126 M HN 0.518 nan 8.290 nan 0.000 0.497 127 K N 1.068 121.278 120.400 -0.317 0.000 2.147 127 K HA -0.178 4.145 4.320 0.006 0.000 0.205 127 K C 1.593 178.001 176.600 -0.320 0.000 1.049 127 K CA 1.653 57.579 56.287 -0.602 0.000 0.936 127 K CB -0.171 31.655 32.500 -1.124 0.000 0.722 127 K HN 0.393 nan 8.250 nan 0.000 0.446 128 E N 0.996 121.081 120.200 -0.191 0.000 2.166 128 E HA -0.077 4.277 4.350 0.006 0.000 0.192 128 E C 1.421 177.991 176.600 -0.051 0.000 0.967 128 E CA 1.338 57.684 56.400 -0.091 0.000 0.840 128 E CB 0.323 29.980 29.700 -0.071 0.000 0.795 128 E HN 0.528 nan 8.360 nan 0.000 0.470 129 T N -2.380 112.141 114.554 -0.056 0.000 3.037 129 T HA 0.411 4.765 4.350 0.006 0.000 0.252 129 T C 0.900 175.585 174.700 -0.025 0.000 1.073 129 T CA 0.203 62.283 62.100 -0.033 0.000 1.091 129 T CB 0.765 69.613 68.868 -0.033 0.000 0.935 129 T HN 0.350 nan 8.240 nan 0.000 0.488 130 G N -0.514 108.267 108.800 -0.031 0.000 2.663 130 G HA2 0.441 4.404 3.960 0.006 0.000 0.686 130 G HA3 0.441 4.404 3.960 0.006 0.000 0.686 130 G C -0.135 174.754 174.900 -0.018 0.000 1.288 130 G CA -0.686 44.405 45.100 -0.015 0.000 0.836 130 G HN 1.536 nan 8.290 nan 0.000 0.584 131 G N -1.553 107.240 108.800 -0.011 0.000 2.367 131 G HA2 0.720 4.683 3.960 0.006 0.000 0.272 131 G HA3 0.720 4.683 3.960 0.006 0.000 0.272 131 G C -0.797 174.095 174.900 -0.012 0.000 1.271 131 G CA 0.709 45.801 45.100 -0.013 0.000 0.893 131 G HN 1.970 nan 8.290 nan 0.000 0.485 132 S N -0.223 115.470 115.700 -0.011 0.000 2.677 132 S HA 0.626 5.100 4.470 0.006 0.000 0.283 132 S C -0.655 173.947 174.600 0.004 0.000 1.159 132 S CA -0.395 57.799 58.200 -0.010 0.000 1.001 132 S CB 1.140 64.325 63.200 -0.026 0.000 1.032 132 S HN 0.606 nan 8.310 nan 0.000 0.487 133 I N 3.666 124.240 120.570 0.006 0.000 2.378 133 I HA 0.494 4.668 4.170 0.006 0.000 0.291 133 I C -0.967 175.164 176.117 0.023 0.000 0.992 133 I CA -0.640 60.670 61.300 0.016 0.000 1.154 133 I CB 1.317 39.319 38.000 0.003 0.000 1.315 133 I HN 0.492 nan 8.210 nan 0.000 0.448 134 I N 6.437 127.030 120.570 0.037 0.000 2.410 134 I HA 0.309 4.483 4.170 0.006 0.000 0.286 134 I C -0.642 175.504 176.117 0.049 0.000 1.009 134 I CA -0.461 60.865 61.300 0.044 0.000 1.111 134 I CB 1.213 39.241 38.000 0.048 0.000 1.262 134 I HN 0.460 nan 8.210 nan 0.000 0.443 135 N N 6.426 125.150 118.700 0.040 0.000 2.408 135 N HA 0.384 5.127 4.740 0.006 0.000 0.280 135 N C -0.679 174.831 175.510 -0.001 0.000 1.002 135 N CA -0.683 52.384 53.050 0.028 0.000 0.907 135 N CB 1.905 40.405 38.487 0.022 0.000 1.161 135 N HN 0.456 nan 8.380 nan 0.000 0.488 136 M N 2.859 122.458 119.600 -0.001 0.000 2.156 136 M HA 0.386 4.869 4.480 0.006 0.000 0.345 136 M C -0.070 176.173 176.300 -0.095 0.000 1.398 136 M CA -0.235 55.048 55.300 -0.029 0.000 1.148 136 M CB -0.077 32.532 32.600 0.016 0.000 1.663 136 M HN 0.692 nan 8.290 nan 0.000 0.464 137 A N 3.065 125.750 122.820 -0.225 0.000 3.936 137 A HA 0.945 5.269 4.320 0.006 0.000 0.160 137 A C -0.419 177.035 177.584 -0.216 0.000 1.286 137 A CA -0.067 51.770 52.037 -0.333 0.000 1.236 137 A CB 0.648 19.232 19.000 -0.694 0.000 1.604 137 A HN 0.730 nan 8.150 nan 0.000 0.674 138 S N -3.055 112.533 115.700 -0.188 0.000 2.565 138 S HA 0.308 4.782 4.470 0.006 0.000 0.274 138 S C 0.325 174.975 174.600 0.083 0.000 1.144 138 S CA 0.209 58.415 58.200 0.009 0.000 0.849 138 S CB 1.070 64.329 63.200 0.099 0.000 1.103 138 S HN 1.655 nan 8.310 nan 0.000 0.455 139 V N 3.729 123.642 119.914 -0.001 0.000 2.453 139 V HA -0.110 4.014 4.120 0.006 0.000 0.252 139 V C 2.300 178.050 176.094 -0.573 0.000 1.068 139 V CA 3.209 65.342 62.300 -0.279 0.000 1.070 139 V CB -0.770 30.897 31.823 -0.259 0.000 0.664 139 V HN 1.093 nan 8.190 nan 0.000 0.461 140 S N -0.110 115.450 115.700 -0.234 0.000 2.555 140 S HA -0.116 4.357 4.470 0.006 0.000 0.230 140 S C 2.004 176.535 174.600 -0.115 0.000 0.978 140 S CA 1.138 59.231 58.200 -0.179 0.000 0.934 140 S CB -0.521 62.703 63.200 0.039 0.000 0.766 140 S HN 0.908 nan 8.310 nan 0.000 0.533 141 S N 1.452 117.130 115.700 -0.037 0.000 2.419 141 S HA -0.078 4.396 4.470 0.006 0.000 0.233 141 S C 1.703 176.394 174.600 0.152 0.000 1.016 141 S CA 0.778 59.035 58.200 0.095 0.000 0.974 141 S CB -0.922 62.439 63.200 0.268 0.000 0.786 141 S HN 0.981 nan 8.310 nan 0.000 0.492 142 W N 0.002 121.322 121.300 0.034 0.000 2.873 142 W HA 0.516 5.177 4.660 0.002 0.000 0.282 142 W C -0.120 176.407 176.519 0.013 0.000 1.118 142 W CA -0.618 56.735 57.345 0.013 0.000 1.480 142 W CB -0.161 29.289 29.460 -0.017 0.000 0.954 142 W HN 0.214 nan 8.180 nan 0.000 0.591 143 L N 5.624 126.447 121.223 -0.667 0.000 2.262 143 L HA 0.544 4.888 4.340 0.006 0.000 0.288 143 L C -2.395 174.320 176.870 -0.258 0.000 1.035 143 L CA -2.571 51.922 54.840 -0.579 0.000 0.820 143 L CB 0.679 42.100 42.059 -1.064 0.000 1.204 143 L HN -0.328 nan 8.230 nan 0.000 0.424 144 P HA 0.208 nan 4.420 nan 0.000 0.275 144 P C -0.909 176.368 177.300 -0.038 0.000 1.227 144 P CA -0.035 63.039 63.100 -0.044 0.000 0.781 144 P CB 1.408 33.103 31.700 -0.009 0.000 0.906 145 I N 1.378 121.950 120.570 0.003 0.000 2.478 145 I HA 0.168 4.341 4.170 0.006 0.000 0.287 145 I C 1.158 177.294 176.117 0.032 0.000 1.042 145 I CA -0.622 60.702 61.300 0.039 0.000 1.067 145 I CB 1.777 39.842 38.000 0.108 0.000 1.233 145 I HN 0.265 nan 8.210 nan 0.000 0.431 146 E N 3.545 123.739 120.200 -0.010 0.000 2.058 146 E HA -0.259 4.095 4.350 0.006 0.000 0.194 146 E C 0.804 177.347 176.600 -0.096 0.000 0.997 146 E CA 1.606 57.979 56.400 -0.045 0.000 0.801 146 E CB 0.052 29.720 29.700 -0.054 0.000 0.746 146 E HN 0.706 nan 8.360 nan 0.000 0.450 147 Q N -0.742 118.952 119.800 -0.177 0.000 2.482 147 Q HA -0.013 4.331 4.340 0.006 0.000 0.209 147 Q C -0.085 175.564 176.000 -0.584 0.000 0.961 147 Q CA 0.655 56.226 55.803 -0.388 0.000 0.945 147 Q CB 0.131 28.561 28.738 -0.515 0.000 1.012 147 Q HN 0.385 nan 8.270 nan 0.000 0.515 148 Y N -1.271 119.021 120.300 -0.014 0.000 2.634 148 Y HA 0.476 5.029 4.550 0.006 0.000 0.292 148 Y C 1.163 177.090 175.900 0.045 0.000 0.996 148 Y CA -0.587 57.529 58.100 0.027 0.000 1.165 148 Y CB 0.278 38.754 38.460 0.026 0.000 1.194 148 Y HN 0.099 nan 8.280 nan 0.000 0.585 149 A N 0.343 123.194 122.820 0.051 0.000 1.877 149 A HA -0.132 4.192 4.320 0.006 0.000 0.216 149 A C 2.418 179.958 177.584 -0.073 0.000 1.186 149 A CA 2.132 54.151 52.037 -0.031 0.000 0.620 149 A CB -1.033 17.896 19.000 -0.117 0.000 0.822 149 A HN 0.651 nan 8.150 nan 0.000 0.443 150 G N -1.988 106.746 108.800 -0.110 0.000 2.422 150 G HA2 -0.253 3.711 3.960 0.006 0.000 0.218 150 G HA3 -0.253 3.711 3.960 0.006 0.000 0.218 150 G C 1.556 176.601 174.900 0.243 0.000 1.146 150 G CA 1.240 46.275 45.100 -0.108 0.000 0.769 150 G HN 0.584 nan 8.290 nan 0.000 0.547 151 Y N 2.041 122.433 120.300 0.153 0.000 2.145 151 Y HA -0.150 4.403 4.550 0.005 0.000 0.286 151 Y C 3.110 179.068 175.900 0.097 0.000 1.145 151 Y CA 1.839 60.021 58.100 0.137 0.000 1.148 151 Y CB -0.325 38.209 38.460 0.123 0.000 0.981 151 Y HN 0.221 nan 8.280 nan 0.000 0.507 152 S N 0.320 116.099 115.700 0.133 0.000 2.365 152 S HA -0.318 4.156 4.470 0.006 0.000 0.225 152 S C 2.252 176.851 174.600 -0.002 0.000 1.039 152 S CA 1.456 59.672 58.200 0.026 0.000 1.033 152 S CB -0.958 62.281 63.200 0.064 0.000 0.887 152 S HN 0.671 nan 8.310 nan 0.000 0.447 153 A N 1.487 124.340 122.820 0.054 0.000 1.902 153 A HA -0.116 4.208 4.320 0.006 0.000 0.217 153 A C 2.376 180.029 177.584 0.116 0.000 1.181 153 A CA 2.107 54.213 52.037 0.115 0.000 0.623 153 A CB -1.052 18.061 19.000 0.188 0.000 0.818 153 A HN 0.653 nan 8.150 nan 0.000 0.443 154 S N -0.436 115.326 115.700 0.102 0.000 2.382 154 S HA -0.168 4.305 4.470 0.006 0.000 0.228 154 S C 1.803 176.355 174.600 -0.080 0.000 1.027 154 S CA 1.516 59.722 58.200 0.011 0.000 0.991 154 S CB -0.216 62.978 63.200 -0.009 0.000 0.823 154 S HN 0.428 nan 8.310 nan 0.000 0.469 155 K N 1.561 121.853 120.400 -0.180 0.000 2.243 155 K HA 0.368 4.691 4.320 0.006 0.000 0.201 155 K C 2.446 179.035 176.600 -0.019 0.000 1.051 155 K CA 0.984 57.169 56.287 -0.171 0.000 0.970 155 K CB -1.070 31.237 32.500 -0.321 0.000 0.755 155 K HN 0.482 nan 8.250 nan 0.000 0.465 156 A N 1.684 124.521 122.820 0.028 0.000 1.902 156 A HA -0.110 4.214 4.320 0.006 0.000 0.217 156 A C 2.398 180.030 177.584 0.081 0.000 1.181 156 A CA 2.066 54.159 52.037 0.093 0.000 0.623 156 A CB -0.579 18.477 19.000 0.093 0.000 0.818 156 A HN 0.264 nan 8.150 nan 0.000 0.443 157 A N -0.579 122.275 122.820 0.056 0.000 1.902 157 A HA -0.021 4.303 4.320 0.006 0.000 0.217 157 A C 2.228 179.842 177.584 0.050 0.000 1.181 157 A CA 1.800 53.868 52.037 0.051 0.000 0.623 157 A CB -0.956 18.066 19.000 0.036 0.000 0.818 157 A HN 0.399 nan 8.150 nan 0.000 0.443 158 V N 0.107 120.039 119.914 0.031 0.000 2.332 158 V HA -0.245 3.878 4.120 0.006 0.000 0.248 158 V C 2.797 178.926 176.094 0.059 0.000 1.055 158 V CA 2.387 64.705 62.300 0.030 0.000 1.038 158 V CB -0.814 31.001 31.823 -0.014 0.000 0.651 158 V HN 0.587 nan 8.190 nan 0.000 0.450 159 S N 0.307 116.064 115.700 0.096 0.000 2.382 159 S HA -0.170 4.304 4.470 0.006 0.000 0.228 159 S C 2.197 176.863 174.600 0.109 0.000 1.027 159 S CA 1.368 59.660 58.200 0.153 0.000 0.991 159 S CB -0.493 62.865 63.200 0.263 0.000 0.823 159 S HN 0.664 nan 8.310 nan 0.000 0.469 160 A N 1.497 124.371 122.820 0.090 0.000 1.930 160 A HA 0.039 4.363 4.320 0.006 0.000 0.217 160 A C 2.092 179.715 177.584 0.065 0.000 1.175 160 A CA 1.010 53.090 52.037 0.072 0.000 0.627 160 A CB -0.678 18.361 19.000 0.066 0.000 0.815 160 A HN 0.454 nan 8.150 nan 0.000 0.443 161 L N -0.682 120.583 121.223 0.071 0.000 2.083 161 L HA -0.157 4.187 4.340 0.006 0.000 0.209 161 L C 2.750 179.645 176.870 0.041 0.000 1.083 161 L CA 1.638 56.520 54.840 0.069 0.000 0.752 161 L CB -0.972 41.138 42.059 0.086 0.000 0.899 161 L HN 0.345 nan 8.230 nan 0.000 0.433 162 T N -0.513 114.069 114.554 0.048 0.000 2.684 162 T HA -0.203 4.151 4.350 0.006 0.000 0.267 162 T C 2.036 176.757 174.700 0.036 0.000 1.036 162 T CA 1.342 63.468 62.100 0.042 0.000 1.148 162 T CB -0.184 68.725 68.868 0.069 0.000 0.863 162 T HN 0.309 nan 8.240 nan 0.000 0.436 163 R N 0.899 121.425 120.500 0.043 0.000 2.081 163 R HA 0.044 4.388 4.340 0.006 0.000 0.235 163 R C 2.860 179.172 176.300 0.019 0.000 1.131 163 R CA 1.246 57.364 56.100 0.030 0.000 0.960 163 R CB -0.519 29.800 30.300 0.032 0.000 0.856 163 R HN 0.374 nan 8.270 nan 0.000 0.436 164 A N 1.395 124.229 122.820 0.023 0.000 1.902 164 A HA -0.124 4.199 4.320 0.006 0.000 0.217 164 A C 2.393 179.977 177.584 0.001 0.000 1.181 164 A CA 1.733 53.780 52.037 0.016 0.000 0.623 164 A CB -0.628 18.391 19.000 0.032 0.000 0.818 164 A HN 0.399 nan 8.150 nan 0.000 0.443 165 A N -0.167 122.651 122.820 -0.005 0.000 1.902 165 A HA 0.168 4.492 4.320 0.006 0.000 0.217 165 A C 2.519 180.101 177.584 -0.003 0.000 1.181 165 A CA 2.103 54.130 52.037 -0.017 0.000 0.623 165 A CB -1.051 17.928 19.000 -0.034 0.000 0.818 165 A HN 1.071 nan 8.150 nan 0.000 0.443 166 A N -0.531 122.290 122.820 0.002 0.000 1.908 166 A HA -0.065 4.259 4.320 0.006 0.000 0.218 166 A C 2.151 179.730 177.584 -0.009 0.000 1.181 166 A CA 1.803 53.842 52.037 0.002 0.000 0.627 166 A CB -0.631 18.373 19.000 0.006 0.000 0.818 166 A HN 0.673 nan 8.150 nan 0.000 0.445 167 L N -0.208 121.007 121.223 -0.013 0.000 2.056 167 L HA -0.081 4.263 4.340 0.006 0.000 0.207 167 L C 2.547 179.389 176.870 -0.046 0.000 1.078 167 L CA 2.475 57.300 54.840 -0.025 0.000 0.749 167 L CB -0.701 41.347 42.059 -0.017 0.000 0.901 167 L HN 0.287 nan 8.230 nan 0.000 0.433 168 S N -1.292 114.384 115.700 -0.041 0.000 2.359 168 S HA -0.240 4.234 4.470 0.006 0.000 0.224 168 S C 2.074 176.596 174.600 -0.129 0.000 1.035 168 S CA 1.557 59.715 58.200 -0.068 0.000 1.018 168 S CB -0.763 62.419 63.200 -0.029 0.000 0.876 168 S HN 0.654 nan 8.310 nan 0.000 0.448 169 C N 0.966 120.234 119.300 -0.052 0.000 2.413 169 C HA -0.046 4.418 4.460 0.006 0.000 0.276 169 C C 2.787 177.699 174.990 -0.130 0.000 1.248 169 C CA 0.859 59.851 59.018 -0.043 0.000 1.742 169 C CB -1.168 26.621 27.740 0.083 0.000 2.017 169 C HN 0.586 nan 8.230 nan 0.000 0.481 170 R N 1.174 121.624 120.500 -0.084 0.000 2.073 170 R HA -0.132 4.212 4.340 0.006 0.000 0.234 170 R C 2.185 178.411 176.300 -0.122 0.000 1.134 170 R CA 1.524 57.575 56.100 -0.081 0.000 0.952 170 R CB -0.210 30.060 30.300 -0.049 0.000 0.850 170 R HN 0.501 nan 8.270 nan 0.000 0.433 171 K N -0.267 120.053 120.400 -0.133 0.000 2.147 171 K HA -0.117 4.207 4.320 0.006 0.000 0.205 171 K C 1.889 178.367 176.600 -0.204 0.000 1.049 171 K CA 1.073 57.277 56.287 -0.137 0.000 0.936 171 K CB 0.120 32.554 32.500 -0.109 0.000 0.722 171 K HN 0.236 nan 8.250 nan 0.000 0.446 172 Q N -0.671 118.914 119.800 -0.359 0.000 2.360 172 Q HA 0.069 4.413 4.340 0.006 0.000 0.202 172 Q C 0.758 176.436 176.000 -0.536 0.000 0.915 172 Q CA 0.636 56.102 55.803 -0.560 0.000 0.943 172 Q CB 1.032 29.153 28.738 -1.029 0.000 1.064 172 Q HN 0.493 nan 8.270 nan 0.000 0.511 173 G N 1.066 109.670 108.800 -0.328 0.000 2.198 173 G HA2 -0.282 3.682 3.960 0.006 0.000 0.257 173 G HA3 -0.282 3.682 3.960 0.006 0.000 0.257 173 G C -0.428 174.472 174.900 0.000 0.000 1.042 173 G CA -0.071 44.951 45.100 -0.130 0.000 0.791 173 G HN 0.381 nan 8.290 nan 0.000 0.502 174 Y N -0.823 119.465 120.300 -0.020 0.000 2.323 174 Y HA 0.512 5.066 4.550 0.006 0.000 0.331 174 Y C 1.002 176.889 175.900 -0.022 0.000 1.092 174 Y CA -0.750 57.337 58.100 -0.022 0.000 1.150 174 Y CB 1.723 40.167 38.460 -0.027 0.000 1.200 174 Y HN 0.308 nan 8.280 nan 0.000 0.472 175 A N 5.807 128.712 122.820 0.142 0.000 3.118 175 A HA 0.416 4.740 4.320 0.006 0.000 0.256 175 A C -0.377 177.236 177.584 0.049 0.000 1.667 175 A CA -0.048 52.028 52.037 0.065 0.000 1.338 175 A CB -1.323 17.700 19.000 0.037 0.000 1.127 175 A HN 0.704 nan 8.150 nan 0.000 0.634 176 I N 0.573 121.183 120.570 0.067 0.000 2.436 176 I HA 0.398 4.572 4.170 0.006 0.000 0.289 176 I C -0.286 175.847 176.117 0.026 0.000 1.010 176 I CA -0.763 60.562 61.300 0.042 0.000 1.098 176 I CB 2.023 40.057 38.000 0.057 0.000 1.266 176 I HN 0.325 nan 8.210 nan 0.000 0.434 177 R N 4.691 125.194 120.500 0.006 0.000 2.407 177 R HA 0.742 5.086 4.340 0.006 0.000 0.303 177 R C -1.228 175.073 176.300 0.002 0.000 0.981 177 R CA -0.616 55.483 56.100 -0.002 0.000 0.905 177 R CB 1.897 32.185 30.300 -0.020 0.000 1.099 177 R HN 0.323 nan 8.270 nan 0.000 0.459 178 V N 3.296 123.214 119.914 0.008 0.000 2.525 178 V HA 0.511 4.635 4.120 0.006 0.000 0.299 178 V C -0.605 175.505 176.094 0.026 0.000 1.034 178 V CA -0.888 61.420 62.300 0.014 0.000 0.863 178 V CB 1.646 33.475 31.823 0.010 0.000 0.999 178 V HN 0.787 nan 8.190 nan 0.000 0.423 179 N N 1.824 120.547 118.700 0.038 0.000 2.525 179 N HA 0.622 5.365 4.740 0.006 0.000 0.270 179 N C -1.020 174.541 175.510 0.085 0.000 1.321 179 N CA -0.556 52.532 53.050 0.063 0.000 0.797 179 N CB 2.633 41.157 38.487 0.062 0.000 1.529 179 N HN 0.733 nan 8.380 nan 0.000 0.491 180 S N -0.160 115.622 115.700 0.138 0.000 2.532 180 S HA 0.734 5.207 4.470 0.006 0.000 0.301 180 S C -0.483 174.245 174.600 0.214 0.000 1.083 180 S CA -0.713 57.573 58.200 0.142 0.000 1.025 180 S CB 1.279 64.582 63.200 0.172 0.000 1.056 180 S HN 0.432 nan 8.310 nan 0.000 0.494 181 I N 2.263 122.885 120.570 0.088 0.000 2.474 181 I HA 0.366 4.540 4.170 0.006 0.000 0.294 181 I C -0.370 175.749 176.117 0.003 0.000 1.005 181 I CA -0.631 60.764 61.300 0.158 0.000 1.113 181 I CB 1.642 39.705 38.000 0.105 0.000 1.289 181 I HN 0.717 nan 8.210 nan 0.000 0.436 182 H N 5.953 125.108 119.070 0.143 0.000 2.530 182 H HA 0.290 4.849 4.556 0.006 0.000 0.246 182 H C -2.525 172.840 175.328 0.061 0.000 1.346 182 H CA -1.692 54.422 56.048 0.110 0.000 1.424 182 H CB 0.878 30.725 29.762 0.142 0.000 1.445 182 H HN 0.250 nan 8.280 nan 0.000 0.511 183 P HA 0.033 nan 4.420 nan 0.000 0.276 183 P C 0.461 177.785 177.300 0.040 0.000 1.244 183 P CA -0.264 62.865 63.100 0.048 0.000 0.801 183 P CB 1.868 33.598 31.700 0.051 0.000 1.006 184 D N 0.309 120.728 120.400 0.031 0.000 2.252 184 D HA 0.210 4.854 4.640 0.006 0.000 0.289 184 D C 0.636 177.013 176.300 0.128 0.000 1.161 184 D CA -0.036 54.014 54.000 0.084 0.000 1.060 184 D CB -0.443 40.452 40.800 0.159 0.000 1.143 184 D HN 0.377 nan 8.370 nan 0.000 0.519 185 G N -0.493 108.417 108.800 0.184 0.000 2.467 185 G HA2 0.473 4.436 3.960 0.006 0.000 0.257 185 G HA3 0.473 4.436 3.960 0.006 0.000 0.257 185 G C -0.274 174.732 174.900 0.177 0.000 1.227 185 G CA -0.319 44.851 45.100 0.115 0.000 0.835 185 G HN 0.395 nan 8.290 nan 0.000 0.556 186 I N 1.397 122.028 120.570 0.101 0.000 2.390 186 I HA 0.116 4.290 4.170 0.006 0.000 0.283 186 I C -0.857 175.320 176.117 0.101 0.000 1.016 186 I CA -0.825 60.549 61.300 0.123 0.000 1.151 186 I CB 1.521 39.566 38.000 0.075 0.000 1.293 186 I HN 0.475 nan 8.210 nan 0.000 0.458 187 Y N 7.503 127.817 120.300 0.024 0.000 2.650 187 Y HA 0.223 4.776 4.550 0.006 0.000 0.342 187 Y C 0.654 176.557 175.900 0.005 0.000 1.110 187 Y CA -0.030 58.070 58.100 -0.000 0.000 1.438 187 Y CB 0.300 38.751 38.460 -0.015 0.000 1.181 187 Y HN 0.663 nan 8.280 nan 0.000 0.526 188 T N 3.206 117.432 114.554 -0.547 0.000 2.887 188 T HA 0.417 4.771 4.350 0.006 0.000 0.292 188 T C -2.192 172.171 174.700 -0.562 0.000 1.087 188 T CA -2.244 59.603 62.100 -0.423 0.000 1.009 188 T CB 1.957 70.710 68.868 -0.192 0.000 1.203 188 T HN 0.207 nan 8.240 nan 0.000 0.518 189 P HA -0.073 nan 4.420 nan 0.000 0.216 189 P C 1.683 178.872 177.300 -0.185 0.000 1.150 189 P CA 1.495 64.461 63.100 -0.223 0.000 0.843 189 P CB -0.155 31.475 31.700 -0.117 0.000 0.787 190 M N -2.475 117.031 119.600 -0.157 0.000 2.200 190 M HA -0.089 4.394 4.480 0.006 0.000 0.265 190 M C 2.359 178.589 176.300 -0.117 0.000 1.066 190 M CA 1.642 56.876 55.300 -0.110 0.000 1.127 190 M CB -0.852 31.702 32.600 -0.078 0.000 1.379 190 M HN -0.036 nan 8.290 nan 0.000 0.420 191 M N 0.725 120.227 119.600 -0.164 0.000 2.065 191 M HA -0.292 4.192 4.480 0.006 0.000 0.259 191 M C 2.314 178.545 176.300 -0.116 0.000 1.069 191 M CA 2.098 57.315 55.300 -0.138 0.000 1.110 191 M CB -0.185 32.317 32.600 -0.164 0.000 1.328 191 M HN 0.204 nan 8.290 nan 0.000 0.405 192 Q N 0.444 120.119 119.800 -0.208 0.000 2.061 192 Q HA -0.131 4.213 4.340 0.006 0.000 0.204 192 Q C 1.842 177.824 176.000 -0.030 0.000 0.984 192 Q CA 2.790 58.549 55.803 -0.072 0.000 0.846 192 Q CB -0.648 28.036 28.738 -0.090 0.000 0.902 192 Q HN 0.647 nan 8.270 nan 0.000 0.421 193 A N -0.284 122.503 122.820 -0.054 0.000 2.070 193 A HA -0.117 4.207 4.320 0.006 0.000 0.220 193 A C 2.109 179.681 177.584 -0.019 0.000 1.159 193 A CA 1.699 53.718 52.037 -0.030 0.000 0.656 193 A CB -0.741 18.237 19.000 -0.036 0.000 0.800 193 A HN 0.543 nan 8.150 nan 0.000 0.453 194 S N -1.025 114.661 115.700 -0.022 0.000 2.558 194 S HA 0.295 4.768 4.470 0.006 0.000 0.217 194 S C 0.482 175.083 174.600 0.002 0.000 0.975 194 S CA -0.356 57.838 58.200 -0.010 0.000 0.912 194 S CB -0.508 62.684 63.200 -0.013 0.000 0.776 194 S HN 0.350 nan 8.310 nan 0.000 0.526 195 L N 2.178 123.406 121.223 0.009 0.000 2.375 195 L HA 0.479 4.822 4.340 0.006 0.000 0.271 195 L C -2.104 174.775 176.870 0.014 0.000 1.107 195 L CA -2.376 52.476 54.840 0.020 0.000 0.806 195 L CB 0.156 42.238 42.059 0.039 0.000 1.146 195 L HN 0.053 nan 8.230 nan 0.000 0.447 196 P HA 0.067 nan 4.420 nan 0.000 0.271 196 P C -0.711 176.594 177.300 0.009 0.000 1.244 196 P CA -0.499 62.606 63.100 0.008 0.000 0.793 196 P CB 0.345 32.048 31.700 0.006 0.000 0.984 197 K N 0.654 121.058 120.400 0.005 0.000 2.469 197 K HA 0.164 4.488 4.320 0.006 0.000 0.274 197 K C 1.565 178.168 176.600 0.005 0.000 0.983 197 K CA 1.359 57.650 56.287 0.005 0.000 0.974 197 K CB -0.404 32.097 32.500 0.003 0.000 0.913 197 K HN 0.843 nan 8.250 nan 0.000 0.493 198 G N 0.955 109.759 108.800 0.006 0.000 2.363 198 G HA2 -0.287 3.676 3.960 0.006 0.000 0.238 198 G HA3 -0.287 3.676 3.960 0.006 0.000 0.238 198 G C 0.074 174.977 174.900 0.005 0.000 1.062 198 G CA 0.186 45.289 45.100 0.004 0.000 0.629 198 G HN 0.433 nan 8.290 nan 0.000 0.514 199 V N 3.136 123.057 119.914 0.010 0.000 2.405 199 V HA 0.542 4.665 4.120 0.006 0.000 0.264 199 V C 0.998 177.106 176.094 0.023 0.000 1.048 199 V CA 0.271 62.578 62.300 0.012 0.000 0.966 199 V CB 0.909 32.742 31.823 0.017 0.000 1.015 199 V HN 0.988 nan 8.190 nan 0.000 0.477 200 S N 4.202 119.906 115.700 0.008 0.000 2.713 200 S HA 0.392 4.866 4.470 0.006 0.000 0.283 200 S C 1.125 175.714 174.600 -0.019 0.000 1.161 200 S CA -0.550 57.655 58.200 0.007 0.000 0.999 200 S CB 1.468 64.659 63.200 -0.015 0.000 1.039 200 S HN 0.684 nan 8.310 nan 0.000 0.548 201 K N 0.464 120.835 120.400 -0.048 0.000 2.074 201 K HA -0.205 4.118 4.320 0.006 0.000 0.209 201 K C 1.507 177.934 176.600 -0.288 0.000 1.048 201 K CA 2.056 58.169 56.287 -0.290 0.000 0.926 201 K CB -0.363 31.920 32.500 -0.362 0.000 0.713 201 K HN 0.688 nan 8.250 nan 0.000 0.444 202 E N 0.155 120.248 120.200 -0.177 0.000 2.204 202 E HA -0.109 4.244 4.350 0.006 0.000 0.194 202 E C 1.707 178.228 176.600 -0.131 0.000 0.989 202 E CA 1.288 57.595 56.400 -0.154 0.000 0.824 202 E CB -0.003 29.633 29.700 -0.106 0.000 0.756 202 E HN 0.398 nan 8.360 nan 0.000 0.477 203 M N -0.553 118.987 119.600 -0.099 0.000 2.558 203 M HA -0.013 4.471 4.480 0.006 0.000 0.255 203 M C 1.494 177.752 176.300 -0.070 0.000 1.113 203 M CA 0.489 55.746 55.300 -0.071 0.000 1.097 203 M CB 0.567 33.143 32.600 -0.039 0.000 1.426 203 M HN 0.129 nan 8.290 nan 0.000 0.488 204 V N -3.696 116.159 119.914 -0.097 0.000 3.455 204 V HA 0.243 4.366 4.120 0.006 0.000 0.250 204 V C 0.611 176.614 176.094 -0.151 0.000 1.230 204 V CA -0.337 61.916 62.300 -0.078 0.000 1.105 204 V CB -0.256 31.568 31.823 0.002 0.000 0.850 204 V HN 0.191 nan 8.190 nan 0.000 0.461 205 L N 2.676 123.751 121.223 -0.247 0.000 2.410 205 L HA 0.301 4.645 4.340 0.006 0.000 0.273 205 L C 0.604 177.313 176.870 -0.270 0.000 1.152 205 L CA 0.126 54.780 54.840 -0.309 0.000 0.855 205 L CB -0.042 41.799 42.059 -0.364 0.000 1.129 205 L HN 0.521 nan 8.230 nan 0.000 0.463 206 H N 3.982 122.788 119.070 -0.440 0.000 3.064 206 H HA 0.031 4.591 4.556 0.006 0.000 0.329 206 H C -1.125 174.111 175.328 -0.153 0.000 1.020 206 H CA 0.682 56.563 56.048 -0.277 0.000 1.402 206 H CB 0.640 30.221 29.762 -0.301 0.000 1.379 206 H HN 0.798 nan 8.280 nan 0.000 0.594 207 D N 5.367 125.223 120.400 -0.906 0.000 2.990 207 D HA 0.198 4.842 4.640 0.006 0.000 0.227 207 D C -1.905 174.002 176.300 -0.654 0.000 1.249 207 D CA -1.514 52.111 54.000 -0.625 0.000 0.891 207 D CB 1.830 42.456 40.800 -0.290 0.000 1.647 207 D HN 0.223 nan 8.370 nan 0.000 0.530 208 P HA -0.122 nan 4.420 nan 0.000 0.222 208 P C 0.747 177.991 177.300 -0.093 0.000 1.147 208 P CA 0.823 63.846 63.100 -0.128 0.000 0.790 208 P CB 0.414 32.129 31.700 0.025 0.000 0.780 209 K N -0.504 119.833 120.400 -0.106 0.000 2.214 209 K HA 0.212 4.535 4.320 0.006 0.000 0.201 209 K C 2.156 178.708 176.600 -0.080 0.000 1.049 209 K CA 0.689 56.934 56.287 -0.070 0.000 0.978 209 K CB -0.734 31.733 32.500 -0.055 0.000 0.842 209 K HN 0.228 nan 8.250 nan 0.000 0.474 210 L N -0.240 120.915 121.223 -0.113 0.000 2.463 210 L HA 0.195 4.539 4.340 0.006 0.000 0.219 210 L C 0.546 177.349 176.870 -0.111 0.000 1.088 210 L CA 0.250 55.030 54.840 -0.101 0.000 0.849 210 L CB 0.145 42.144 42.059 -0.101 0.000 1.012 210 L HN 0.182 nan 8.230 nan 0.000 0.468 211 N N -0.197 118.407 118.700 -0.160 0.000 2.884 211 N HA 0.126 4.870 4.740 0.006 0.000 0.211 211 N C 0.622 176.040 175.510 -0.154 0.000 1.442 211 N CA -0.147 52.818 53.050 -0.142 0.000 0.757 211 N CB 0.523 38.922 38.487 -0.147 0.000 1.461 211 N HN -0.031 nan 8.380 nan 0.000 0.557 212 R N 0.187 120.647 120.500 -0.066 0.000 2.148 212 R HA 0.002 4.346 4.340 0.006 0.000 0.227 212 R C 1.734 178.138 176.300 0.174 0.000 1.103 212 R CA 1.596 57.730 56.100 0.057 0.000 0.983 212 R CB 0.094 30.436 30.300 0.069 0.000 0.874 212 R HN 0.313 nan 8.270 nan 0.000 0.451 213 A N 0.957 123.830 122.820 0.089 0.000 2.251 213 A HA 0.198 4.522 4.320 0.006 0.000 0.209 213 A C 1.002 178.637 177.584 0.085 0.000 1.187 213 A CA 0.111 52.201 52.037 0.088 0.000 0.823 213 A CB -0.016 19.012 19.000 0.047 0.000 0.846 213 A HN 0.290 nan 8.150 nan 0.000 0.486 214 G N -0.762 108.086 108.800 0.080 0.000 2.491 214 G HA2 0.362 4.326 3.960 0.006 0.000 0.242 214 G HA3 0.362 4.326 3.960 0.006 0.000 0.242 214 G C 0.584 175.495 174.900 0.018 0.000 1.266 214 G CA -0.515 44.590 45.100 0.009 0.000 0.844 214 G HN 0.250 nan 8.290 nan 0.000 0.571 215 R N 0.719 121.202 120.500 -0.029 0.000 2.437 215 R HA 0.287 4.631 4.340 0.006 0.000 0.257 215 R C 0.723 177.016 176.300 -0.013 0.000 0.927 215 R CA 0.112 56.234 56.100 0.037 0.000 1.078 215 R CB 0.526 30.861 30.300 0.059 0.000 1.161 215 R HN 0.515 nan 8.270 nan 0.000 0.529 216 A N 0.614 123.287 122.820 -0.245 0.000 2.340 216 A HA 0.761 5.084 4.320 0.006 0.000 0.331 216 A C -1.314 175.910 177.584 -0.601 0.000 1.140 216 A CA -0.403 51.521 52.037 -0.188 0.000 0.801 216 A CB 0.925 19.926 19.000 0.001 0.000 1.234 216 A HN 0.123 nan 8.150 nan 0.000 0.469 217 Y N 0.729 121.092 120.300 0.105 0.000 2.524 217 Y HA 0.467 5.021 4.550 0.005 0.000 0.347 217 Y C 0.248 176.219 175.900 0.119 0.000 1.005 217 Y CA -1.138 57.019 58.100 0.094 0.000 1.025 217 Y CB 1.584 40.088 38.460 0.073 0.000 1.275 217 Y HN 0.499 nan 8.280 nan 0.000 0.460 218 M N 4.179 123.915 119.600 0.226 0.000 2.245 218 M HA 0.096 4.580 4.480 0.006 0.000 0.344 218 M C -1.544 174.856 176.300 0.168 0.000 1.170 218 M CA -2.194 53.220 55.300 0.191 0.000 1.135 218 M CB 0.266 32.948 32.600 0.137 0.000 1.574 218 M HN 0.422 nan 8.290 nan 0.000 0.452 219 P HA -0.193 nan 4.420 nan 0.000 0.218 219 P C 1.101 178.449 177.300 0.080 0.000 1.148 219 P CA 1.263 64.420 63.100 0.096 0.000 0.822 219 P CB -0.029 31.709 31.700 0.064 0.000 0.784 220 E N 0.777 121.022 120.200 0.076 0.000 2.204 220 E HA -0.180 4.173 4.350 0.006 0.000 0.195 220 E C 1.928 178.567 176.600 0.066 0.000 0.990 220 E CA 0.861 57.298 56.400 0.061 0.000 0.821 220 E CB -0.179 29.553 29.700 0.053 0.000 0.750 220 E HN 0.204 nan 8.360 nan 0.000 0.477 221 R N -0.312 120.238 120.500 0.084 0.000 2.235 221 R HA 0.028 4.372 4.340 0.006 0.000 0.213 221 R C 2.284 178.620 176.300 0.061 0.000 1.059 221 R CA 0.781 56.928 56.100 0.078 0.000 0.997 221 R CB 0.008 30.376 30.300 0.113 0.000 0.884 221 R HN 0.233 nan 8.270 nan 0.000 0.462 222 I N -0.336 120.275 120.570 0.069 0.000 2.867 222 I HA -0.033 4.141 4.170 0.006 0.000 0.265 222 I C 2.326 178.481 176.117 0.063 0.000 1.162 222 I CA 0.448 61.783 61.300 0.059 0.000 1.471 222 I CB -0.064 37.974 38.000 0.064 0.000 1.123 222 I HN 0.056 nan 8.210 nan 0.000 0.440 223 A N 0.356 123.213 122.820 0.061 0.000 1.972 223 A HA -0.216 4.108 4.320 0.006 0.000 0.219 223 A C 2.225 179.848 177.584 0.066 0.000 1.169 223 A CA 1.311 53.383 52.037 0.058 0.000 0.635 223 A CB -0.386 18.642 19.000 0.047 0.000 0.810 223 A HN 0.360 nan 8.150 nan 0.000 0.446 224 Q N -0.749 119.089 119.800 0.064 0.000 2.135 224 Q HA -0.153 4.190 4.340 0.006 0.000 0.204 224 Q C 1.935 177.998 176.000 0.105 0.000 0.981 224 Q CA 1.165 57.011 55.803 0.072 0.000 0.856 224 Q CB -0.471 28.297 28.738 0.049 0.000 0.902 224 Q HN 0.580 nan 8.270 nan 0.000 0.425 225 L N -0.497 120.786 121.223 0.100 0.000 2.141 225 L HA -0.113 4.230 4.340 0.006 0.000 0.209 225 L C 2.374 179.347 176.870 0.173 0.000 1.094 225 L CA 0.892 55.820 54.840 0.147 0.000 0.763 225 L CB -0.774 41.354 42.059 0.115 0.000 0.908 225 L HN -0.028 nan 8.230 nan 0.000 0.437 226 V N -0.775 119.209 119.914 0.118 0.000 2.343 226 V HA -0.266 3.858 4.120 0.006 0.000 0.247 226 V C 2.398 178.546 176.094 0.090 0.000 1.051 226 V CA 1.457 63.813 62.300 0.093 0.000 1.036 226 V CB -0.548 31.318 31.823 0.072 0.000 0.654 226 V HN 0.348 nan 8.190 nan 0.000 0.451 227 L N -0.292 120.992 121.223 0.102 0.000 2.012 227 L HA -0.187 4.157 4.340 0.006 0.000 0.210 227 L C 2.200 179.145 176.870 0.124 0.000 1.073 227 L CA 2.101 56.999 54.840 0.097 0.000 0.748 227 L CB -0.813 41.302 42.059 0.094 0.000 0.891 227 L HN 0.342 nan 8.230 nan 0.000 0.431 228 F N -0.190 119.774 119.950 0.023 0.000 2.095 228 F HA -0.238 4.292 4.527 0.006 0.000 0.298 228 F C 2.090 177.903 175.800 0.021 0.000 1.104 228 F CA 1.894 59.906 58.000 0.020 0.000 1.232 228 F CB -0.494 38.518 39.000 0.019 0.000 0.987 228 F HN 0.046 nan 8.300 nan 0.000 0.475 229 L N -0.216 120.950 121.223 -0.095 0.000 2.191 229 L HA -0.158 4.185 4.340 0.006 0.000 0.212 229 L C 2.637 179.424 176.870 -0.138 0.000 1.103 229 L CA 0.954 55.685 54.840 -0.182 0.000 0.769 229 L CB -1.052 40.996 42.059 -0.018 0.000 0.908 229 L HN 0.276 nan 8.230 nan 0.000 0.438 230 A N -0.374 122.406 122.820 -0.067 0.000 2.066 230 A HA -0.057 4.267 4.320 0.006 0.000 0.218 230 A C 1.515 179.059 177.584 -0.067 0.000 1.157 230 A CA 0.863 52.874 52.037 -0.043 0.000 0.670 230 A CB -0.354 18.646 19.000 -0.000 0.000 0.804 230 A HN 0.458 nan 8.150 nan 0.000 0.453 231 S N -0.283 115.354 115.700 -0.106 0.000 2.617 231 S HA 0.219 4.693 4.470 0.006 0.000 0.269 231 S C 0.196 174.713 174.600 -0.138 0.000 1.292 231 S CA -0.111 58.032 58.200 -0.095 0.000 1.010 231 S CB 0.814 63.980 63.200 -0.058 0.000 0.944 231 S HN 0.274 nan 8.310 nan 0.000 0.536 232 D N 1.241 121.591 120.400 -0.083 0.000 2.264 232 D HA -0.041 4.603 4.640 0.006 0.000 0.208 232 D C 1.478 177.721 176.300 -0.095 0.000 0.966 232 D CA 1.059 55.013 54.000 -0.076 0.000 0.864 232 D CB -0.280 40.498 40.800 -0.037 0.000 0.933 232 D HN 0.704 nan 8.370 nan 0.000 0.499 233 E N 0.099 120.242 120.200 -0.096 0.000 2.265 233 E HA -0.086 4.268 4.350 0.006 0.000 0.196 233 E C 1.715 178.223 176.600 -0.153 0.000 0.996 233 E CA 0.690 57.058 56.400 -0.052 0.000 0.832 233 E CB -0.214 29.527 29.700 0.069 0.000 0.756 233 E HN 0.244 nan 8.360 nan 0.000 0.491 234 S N -0.640 114.793 115.700 -0.446 0.000 2.634 234 S HA 0.026 4.499 4.470 0.006 0.000 0.221 234 S C 1.674 176.132 174.600 -0.236 0.000 0.952 234 S CA 0.320 58.176 58.200 -0.574 0.000 0.930 234 S CB -0.104 62.423 63.200 -1.121 0.000 0.780 234 S HN 0.196 nan 8.310 nan 0.000 0.498 235 S N 0.870 116.485 115.700 -0.142 0.000 2.440 235 S HA -0.058 4.415 4.470 0.006 0.000 0.238 235 S C 1.583 176.153 174.600 -0.049 0.000 1.010 235 S CA 0.854 59.003 58.200 -0.085 0.000 0.972 235 S CB -0.738 62.428 63.200 -0.058 0.000 0.774 235 S HN 0.429 nan 8.310 nan 0.000 0.501 236 V N 1.080 120.976 119.914 -0.030 0.000 2.970 236 V HA 0.242 4.365 4.120 0.006 0.000 0.260 236 V C 0.806 176.896 176.094 -0.007 0.000 1.100 236 V CA 0.842 63.137 62.300 -0.009 0.000 1.122 236 V CB -0.612 31.215 31.823 0.007 0.000 0.721 236 V HN 0.574 nan 8.190 nan 0.000 0.483 237 M N 0.544 120.137 119.600 -0.013 0.000 2.146 237 M HA 0.379 4.863 4.480 0.006 0.000 0.357 237 M C -0.129 176.166 176.300 -0.008 0.000 1.261 237 M CA 0.685 55.986 55.300 0.000 0.000 1.106 237 M CB 1.309 33.922 32.600 0.021 0.000 1.612 237 M HN 0.167 nan 8.290 nan 0.000 0.470 238 S N 1.139 116.839 115.700 -0.001 0.000 2.537 238 S HA 0.650 5.124 4.470 0.006 0.000 0.271 238 S C 0.220 174.823 174.600 0.005 0.000 1.148 238 S CA 0.255 58.456 58.200 0.002 0.000 0.868 238 S CB 1.722 64.920 63.200 -0.003 0.000 1.115 238 S HN 1.087 nan 8.310 nan 0.000 0.461 239 G N 1.824 110.632 108.800 0.013 0.000 2.143 239 G HA2 -0.195 3.769 3.960 0.006 0.000 0.248 239 G HA3 -0.195 3.769 3.960 0.006 0.000 0.248 239 G C 0.037 174.949 174.900 0.020 0.000 0.991 239 G CA 0.490 45.600 45.100 0.016 0.000 0.689 239 G HN 0.947 nan 8.290 nan 0.000 0.522 240 S N -0.467 115.250 115.700 0.027 0.000 2.648 240 S HA 0.632 5.106 4.470 0.006 0.000 0.305 240 S C -0.235 174.400 174.600 0.059 0.000 1.094 240 S CA -0.815 57.394 58.200 0.015 0.000 0.983 240 S CB 1.871 65.068 63.200 -0.004 0.000 1.101 240 S HN 0.383 nan 8.310 nan 0.000 0.514 241 E N 1.029 121.235 120.200 0.009 0.000 2.174 241 E HA 0.346 4.699 4.350 0.006 0.000 0.282 241 E C -1.359 175.254 176.600 0.022 0.000 0.992 241 E CA -0.553 55.886 56.400 0.065 0.000 0.803 241 E CB 0.940 30.546 29.700 -0.156 0.000 1.090 241 E HN 0.194 nan 8.360 nan 0.000 0.396 242 L N 3.806 125.151 121.223 0.203 0.000 2.262 242 L HA 0.206 4.549 4.340 0.006 0.000 0.288 242 L C -0.071 176.997 176.870 0.331 0.000 1.035 242 L CA -0.035 54.905 54.840 0.168 0.000 0.820 242 L CB 0.335 42.493 42.059 0.166 0.000 1.204 242 L HN 0.445 nan 8.230 nan 0.000 0.424 243 H N 2.596 121.704 119.070 0.063 0.000 2.580 243 H HA 0.535 5.094 4.556 0.006 0.000 0.322 243 H C -0.096 175.271 175.328 0.065 0.000 1.082 243 H CA -0.565 55.543 56.048 0.100 0.000 1.383 243 H CB 1.352 31.131 29.762 0.029 0.000 1.450 243 H HN 0.715 nan 8.280 nan 0.000 0.505 244 A N 3.178 126.099 122.820 0.167 0.000 3.105 244 A HA 0.091 4.415 4.320 0.006 0.000 0.297 244 A C 0.149 177.661 177.584 -0.121 0.000 0.977 244 A CA -0.610 51.431 52.037 0.007 0.000 1.020 244 A CB -0.360 18.645 19.000 0.007 0.000 1.098 244 A HN 0.858 nan 8.150 nan 0.000 0.497 245 D N -1.807 118.549 120.400 -0.073 0.000 2.500 245 D HA 0.057 4.701 4.640 0.006 0.000 0.217 245 D C 0.407 176.622 176.300 -0.142 0.000 1.159 245 D CA 0.010 53.947 54.000 -0.105 0.000 0.828 245 D CB -0.242 40.602 40.800 0.074 0.000 1.039 245 D HN 0.159 nan 8.370 nan 0.000 0.512 246 N N 1.347 119.944 118.700 -0.171 0.000 2.714 246 N HA -0.299 4.444 4.740 0.006 0.000 0.253 246 N C -0.173 175.300 175.510 -0.062 0.000 1.024 246 N CA 1.023 53.980 53.050 -0.154 0.000 0.726 246 N CB -1.820 36.501 38.487 -0.276 0.000 0.908 246 N HN 0.284 nan 8.380 nan 0.000 0.542 247 S N -1.385 114.318 115.700 0.006 0.000 3.682 247 S HA -0.244 4.230 4.470 0.006 0.000 0.354 247 S C 1.061 175.702 174.600 0.068 0.000 1.034 247 S CA 0.683 58.908 58.200 0.042 0.000 1.084 247 S CB -1.657 61.556 63.200 0.021 0.000 0.903 247 S HN 0.619 nan 8.310 nan 0.000 0.470 248 I N 0.833 121.462 120.570 0.099 0.000 2.394 248 I HA 0.165 4.339 4.170 0.006 0.000 0.251 248 I C 0.898 177.094 176.117 0.131 0.000 1.136 248 I CA 0.941 62.304 61.300 0.105 0.000 1.425 248 I CB -0.157 37.898 38.000 0.090 0.000 1.079 248 I HN 0.683 nan 8.210 nan 0.000 0.425 249 L N 1.436 122.780 121.223 0.201 0.000 2.462 249 L HA 0.406 4.749 4.340 0.006 0.000 0.272 249 L C 1.190 178.135 176.870 0.124 0.000 1.166 249 L CA 1.023 55.992 54.840 0.214 0.000 0.880 249 L CB 0.026 42.254 42.059 0.281 0.000 1.142 249 L HN 0.509 nan 8.230 nan 0.000 0.473 250 G N 3.417 112.279 108.800 0.102 0.000 2.234 250 G HA2 -0.211 3.753 3.960 0.006 0.000 0.235 250 G HA3 -0.211 3.753 3.960 0.006 0.000 0.235 250 G C 0.445 175.381 174.900 0.060 0.000 0.997 250 G CA 0.086 45.229 45.100 0.071 0.000 0.623 250 G HN 0.507 nan 8.290 nan 0.000 0.514 251 M N 0.558 120.197 119.600 0.065 0.000 2.240 251 M HA 0.457 4.941 4.480 0.006 0.000 0.333 251 M C 1.804 178.133 176.300 0.048 0.000 1.110 251 M CA 1.430 56.764 55.300 0.057 0.000 1.173 251 M CB 0.153 32.791 32.600 0.064 0.000 1.458 251 M HN 1.438 nan 8.290 nan 0.000 0.458 252 G N 1.541 110.366 108.800 0.041 0.000 2.205 252 G HA2 -0.217 3.746 3.960 0.006 0.000 0.261 252 G HA3 -0.217 3.746 3.960 0.006 0.000 0.261 252 G C -0.003 174.914 174.900 0.029 0.000 0.980 252 G CA 0.210 45.330 45.100 0.033 0.000 0.632 252 G HN 0.544 nan 8.290 nan 0.000 0.533 253 L N 0.000 121.242 121.223 0.032 0.000 2.949 253 L HA 0.000 4.344 4.340 0.006 0.000 0.249 253 L CA 0.000 54.857 54.840 0.028 0.000 0.813 253 L CB 0.000 42.078 42.059 0.032 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502