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 3gpt_1_D DATA FIRST_RESID 9 DATA SEQUENCE DRGESDFSPS GNLFQVEYSL EAIKLGSTAI GIATKEGVVL GVEKRATSPL DATA SEQUENCE LESDSIEKIV EIDRHIGCAM SGLTADARSM IEHARTAAVT HNLYYDEDIN DATA SEQUENCE VESLTQSVCD LALRFXERLM SRPFGVALLI AGHDADGYQL FHAEPSGTFY DATA SEQUENCE RYNAKAIGSG SEGAQAELLN EWXXXLTLKE AELLVLKILK QVMEXXEKLD DATA SEQUENCE EAQLSCITKQ DGFKIYDNEK TAELIXKELK EKEAAE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.289 176.300 -0.019 0.000 2.045 9 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 9 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 10 R N 0.242 120.729 120.500 -0.021 0.000 2.535 10 R HA 0.623 4.963 4.340 0.000 0.000 0.274 10 R C 0.373 176.671 176.300 -0.004 0.000 1.090 10 R CA -0.165 55.922 56.100 -0.023 0.000 0.930 10 R CB 1.548 31.806 30.300 -0.069 0.000 1.223 10 R HN 0.414 nan 8.270 nan 0.000 0.441 11 G N 0.925 109.732 108.800 0.012 0.000 2.504 11 G HA2 -0.139 3.821 3.960 0.000 0.000 0.291 11 G HA3 -0.139 3.821 3.960 0.000 0.000 0.291 11 G C 0.431 175.355 174.900 0.040 0.000 1.345 11 G CA 0.714 45.826 45.100 0.021 0.000 1.090 11 G HN 0.984 nan 8.290 nan 0.000 0.591 12 E N -2.186 117.997 120.200 -0.029 0.000 4.809 12 E HA -0.401 3.949 4.350 0.000 0.000 0.177 12 E C 0.635 177.221 176.600 -0.022 0.000 0.994 12 E CA 2.373 58.761 56.400 -0.020 0.000 1.398 12 E CB -0.623 29.067 29.700 -0.017 0.000 1.720 12 E HN 1.742 nan 8.360 nan 0.000 0.335 13 S N -2.145 113.579 115.700 0.040 0.000 2.539 13 S HA 0.204 4.674 4.470 0.000 0.000 0.280 13 S C -0.296 174.219 174.600 -0.142 0.000 0.679 13 S CA -0.022 58.126 58.200 -0.087 0.000 1.358 13 S CB -0.169 62.875 63.200 -0.260 0.000 1.669 13 S HN 0.368 nan 8.310 nan 0.000 0.458 14 D N -0.153 120.191 120.400 -0.092 0.000 5.004 14 D HA 0.154 4.794 4.640 0.000 0.000 0.132 14 D C -1.120 175.121 176.300 -0.098 0.000 0.647 14 D CA 0.889 54.857 54.000 -0.054 0.000 0.939 14 D CB -1.136 39.669 40.800 0.009 0.000 0.696 14 D HN 0.880 nan 8.370 nan 0.000 0.599 15 F N 0.227 120.223 119.950 0.077 0.000 2.608 15 F HA 0.517 5.044 4.527 -0.000 0.000 0.309 15 F C 0.172 175.884 175.800 -0.147 0.000 1.103 15 F CA -0.496 57.458 58.000 -0.078 0.000 0.954 15 F CB 1.956 40.922 39.000 -0.057 0.000 1.267 15 F HN 0.272 nan 8.300 nan 0.000 0.444 16 S N 1.753 117.266 115.700 -0.312 0.000 2.645 16 S HA 0.443 4.913 4.470 0.000 0.000 0.266 16 S C -2.248 172.314 174.600 -0.062 0.000 1.258 16 S CA -1.075 56.839 58.200 -0.477 0.000 0.990 16 S CB 1.359 64.034 63.200 -0.875 0.000 0.967 16 S HN 0.395 nan 8.310 nan 0.000 0.556 17 P HA 0.041 nan 4.420 nan 0.000 0.236 17 P C 0.638 177.924 177.300 -0.024 0.000 1.172 17 P CA 0.517 63.631 63.100 0.024 0.000 0.759 17 P CB -0.441 31.294 31.700 0.059 0.000 0.843 18 S N -1.221 114.272 115.700 -0.345 0.000 2.751 18 S HA -0.048 4.422 4.470 0.000 0.000 0.248 18 S C 2.044 176.533 174.600 -0.186 0.000 0.979 18 S CA 0.653 58.738 58.200 -0.193 0.000 0.987 18 S CB -1.772 61.346 63.200 -0.137 0.000 0.777 18 S HN 0.358 nan 8.310 nan 0.000 0.544 19 G N 2.461 111.206 108.800 -0.092 0.000 2.650 19 G HA2 -0.523 3.437 3.960 0.000 0.000 0.246 19 G HA3 -0.523 3.437 3.960 0.000 0.000 0.246 19 G C 0.285 175.214 174.900 0.049 0.000 0.999 19 G CA 1.005 46.025 45.100 -0.133 0.000 0.671 19 G HN 1.059 nan 8.290 nan 0.000 0.579 20 N N 0.476 119.179 118.700 0.005 0.000 2.028 20 N HA 0.025 4.765 4.740 0.000 0.000 0.268 20 N C 0.539 176.049 175.510 0.001 0.000 1.217 20 N CA 1.030 54.081 53.050 0.003 0.000 0.849 20 N CB -0.279 38.209 38.487 0.002 0.000 1.050 20 N HN 1.515 nan 8.380 nan 0.000 0.479 21 L N -1.722 119.413 121.223 -0.147 0.000 3.133 21 L HA -0.284 4.056 4.340 0.000 0.000 0.532 21 L C 0.783 177.487 176.870 -0.278 0.000 1.002 21 L CA 0.205 54.873 54.840 -0.287 0.000 1.276 21 L CB -0.841 41.087 42.059 -0.220 0.000 1.195 21 L HN 0.589 nan 8.230 nan 0.000 0.594 22 F N 0.683 120.470 119.950 -0.272 0.000 2.043 22 F HA -0.313 4.214 4.527 -0.000 0.000 0.297 22 F C 2.389 177.723 175.800 -0.777 0.000 1.118 22 F CA 2.085 59.724 58.000 -0.602 0.000 1.202 22 F CB -0.246 38.445 39.000 -0.515 0.000 0.965 22 F HN 0.635 nan 8.300 nan 0.000 0.482 23 Q N 0.139 119.827 119.800 -0.186 0.000 2.181 23 Q HA -0.148 4.192 4.340 0.000 0.000 0.205 23 Q C 2.512 178.409 176.000 -0.172 0.000 0.980 23 Q CA 1.351 57.062 55.803 -0.152 0.000 0.862 23 Q CB -0.839 27.837 28.738 -0.102 0.000 0.905 23 Q HN 0.357 nan 8.270 nan 0.000 0.429 24 V N 1.205 121.031 119.914 -0.146 0.000 2.379 24 V HA -0.179 3.941 4.120 0.000 0.000 0.245 24 V C 2.205 178.270 176.094 -0.048 0.000 1.044 24 V CA 1.466 63.709 62.300 -0.094 0.000 1.036 24 V CB -0.357 31.451 31.823 -0.025 0.000 0.664 24 V HN 0.233 nan 8.190 nan 0.000 0.453 25 E N -0.237 119.912 120.200 -0.085 0.000 2.077 25 E HA -0.182 4.168 4.350 0.000 0.000 0.193 25 E C 2.195 178.879 176.600 0.141 0.000 0.989 25 E CA 1.389 57.788 56.400 -0.002 0.000 0.800 25 E CB -0.453 29.222 29.700 -0.041 0.000 0.746 25 E HN 0.664 nan 8.360 nan 0.000 0.452 26 Y N 1.026 121.360 120.300 0.056 0.000 2.333 26 Y HA -0.085 4.465 4.550 0.000 0.000 0.290 26 Y C 2.692 178.599 175.900 0.012 0.000 1.144 26 Y CA 0.609 58.733 58.100 0.041 0.000 1.228 26 Y CB -1.137 37.349 38.460 0.044 0.000 0.985 26 Y HN -0.003 nan 8.280 nan 0.000 0.542 27 S N -0.064 115.716 115.700 0.133 0.000 2.356 27 S HA -0.137 4.333 4.470 0.000 0.000 0.223 27 S C 2.033 176.675 174.600 0.070 0.000 1.032 27 S CA 0.894 59.128 58.200 0.057 0.000 1.005 27 S CB -0.371 62.817 63.200 -0.019 0.000 0.867 27 S HN 0.230 nan 8.310 nan 0.000 0.449 28 L N 2.117 123.386 121.223 0.077 0.000 2.187 28 L HA 0.007 4.347 4.340 0.000 0.000 0.213 28 L C 2.600 179.517 176.870 0.079 0.000 1.100 28 L CA 1.583 56.470 54.840 0.080 0.000 0.765 28 L CB -1.040 41.067 42.059 0.081 0.000 0.904 28 L HN 0.324 nan 8.230 nan 0.000 0.437 29 E N -0.654 119.602 120.200 0.093 0.000 2.106 29 E HA -0.102 4.248 4.350 0.000 0.000 0.192 29 E C 2.308 178.937 176.600 0.050 0.000 0.984 29 E CA 1.230 57.674 56.400 0.072 0.000 0.806 29 E CB -0.250 29.498 29.700 0.080 0.000 0.750 29 E HN 0.448 nan 8.360 nan 0.000 0.458 30 A N 1.198 124.049 122.820 0.051 0.000 1.933 30 A HA -0.115 4.205 4.320 0.000 0.000 0.218 30 A C 2.280 179.885 177.584 0.035 0.000 1.175 30 A CA 0.898 52.957 52.037 0.036 0.000 0.628 30 A CB -0.594 18.428 19.000 0.035 0.000 0.814 30 A HN 0.173 nan 8.150 nan 0.000 0.444 31 I N -0.671 119.926 120.570 0.045 0.000 2.493 31 I HA -0.226 3.944 4.170 0.000 0.000 0.254 31 I C 2.221 178.358 176.117 0.034 0.000 1.160 31 I CA 1.196 62.524 61.300 0.045 0.000 1.445 31 I CB -0.214 37.826 38.000 0.066 0.000 1.086 31 I HN 0.306 nan 8.210 nan 0.000 0.433 32 K N 0.752 121.172 120.400 0.032 0.000 2.211 32 K HA -0.044 4.276 4.320 0.000 0.000 0.203 32 K C 1.841 178.448 176.600 0.012 0.000 1.050 32 K CA 1.026 57.325 56.287 0.020 0.000 0.945 32 K CB -0.013 32.502 32.500 0.024 0.000 0.732 32 K HN 0.333 nan 8.250 nan 0.000 0.451 33 L N 0.609 121.841 121.223 0.014 0.000 2.552 33 L HA 0.042 4.382 4.340 0.000 0.000 0.227 33 L C 1.311 178.185 176.870 0.006 0.000 1.146 33 L CA -0.348 54.497 54.840 0.008 0.000 0.858 33 L CB -0.431 41.633 42.059 0.008 0.000 0.969 33 L HN 0.105 nan 8.230 nan 0.000 0.451 34 G N -0.524 108.281 108.800 0.009 0.000 2.599 34 G HA2 0.240 4.200 3.960 0.000 0.000 0.264 34 G HA3 0.240 4.200 3.960 0.000 0.000 0.264 34 G C -0.087 174.813 174.900 -0.001 0.000 1.200 34 G CA -0.364 44.739 45.100 0.006 0.000 0.896 34 G HN 0.056 nan 8.290 nan 0.000 0.536 35 S N -0.629 115.069 115.700 -0.002 0.000 2.572 35 S HA 0.261 4.731 4.470 0.000 0.000 0.279 35 S C 0.780 175.372 174.600 -0.014 0.000 1.341 35 S CA -0.212 57.984 58.200 -0.007 0.000 1.043 35 S CB 0.730 63.927 63.200 -0.005 0.000 0.887 35 S HN 0.639 nan 8.310 nan 0.000 0.516 36 T N 2.776 117.319 114.554 -0.019 0.000 2.919 36 T HA 0.495 4.845 4.350 0.000 0.000 0.302 36 T C 0.065 174.745 174.700 -0.033 0.000 1.031 36 T CA -0.275 61.807 62.100 -0.030 0.000 1.127 36 T CB 0.635 69.484 68.868 -0.030 0.000 0.952 36 T HN 0.729 nan 8.240 nan 0.000 0.540 37 A N 3.101 125.893 122.820 -0.047 0.000 2.455 37 A HA 0.800 5.120 4.320 0.000 0.000 0.300 37 A C -0.947 176.594 177.584 -0.072 0.000 1.040 37 A CA -0.744 51.265 52.037 -0.048 0.000 0.697 37 A CB 1.068 20.045 19.000 -0.038 0.000 1.265 37 A HN 0.797 nan 8.150 nan 0.000 0.407 38 I N 1.052 121.584 120.570 -0.063 0.000 2.769 38 I HA 0.688 4.858 4.170 0.000 0.000 0.298 38 I C 0.363 176.445 176.117 -0.058 0.000 1.128 38 I CA -0.691 60.564 61.300 -0.074 0.000 1.031 38 I CB 2.852 40.817 38.000 -0.058 0.000 1.235 38 I HN 0.793 nan 8.210 nan 0.000 0.423 39 G N 5.885 114.646 108.800 -0.066 0.000 2.662 39 G HA2 0.751 4.711 3.960 0.000 0.000 0.302 39 G HA3 0.751 4.711 3.960 0.000 0.000 0.302 39 G C -1.332 173.555 174.900 -0.022 0.000 1.389 39 G CA -0.297 44.783 45.100 -0.034 0.000 0.998 39 G HN 0.278 nan 8.290 nan 0.000 0.502 40 I N 1.381 121.961 120.570 0.017 0.000 2.466 40 I HA 0.558 4.728 4.170 0.000 0.000 0.289 40 I C 0.173 176.346 176.117 0.094 0.000 1.026 40 I CA -1.198 60.147 61.300 0.074 0.000 1.078 40 I CB 1.402 39.474 38.000 0.119 0.000 1.249 40 I HN 0.600 nan 8.210 nan 0.000 0.429 41 A N 4.947 127.845 122.820 0.130 0.000 2.292 41 A HA 0.846 5.166 4.320 0.000 0.000 0.319 41 A C 0.186 177.932 177.584 0.270 0.000 1.206 41 A CA -0.295 51.829 52.037 0.146 0.000 0.835 41 A CB 0.902 19.964 19.000 0.103 0.000 1.164 41 A HN 0.821 nan 8.150 nan 0.000 0.505 42 T N -0.875 113.755 114.554 0.127 0.000 2.838 42 T HA 0.462 4.812 4.350 0.000 0.000 0.292 42 T C 0.283 175.010 174.700 0.045 0.000 1.113 42 T CA -0.736 61.428 62.100 0.107 0.000 1.008 42 T CB 1.248 70.122 68.868 0.009 0.000 1.259 42 T HN 0.446 nan 8.240 nan 0.000 0.520 43 K N -0.042 120.404 120.400 0.077 0.000 2.525 43 K HA 0.131 4.451 4.320 0.000 0.000 0.192 43 K C 0.962 177.612 176.600 0.084 0.000 1.029 43 K CA 0.567 56.948 56.287 0.158 0.000 1.029 43 K CB 0.100 32.681 32.500 0.134 0.000 0.814 43 K HN 0.616 nan 8.250 nan 0.000 0.503 44 E N -0.043 120.072 120.200 -0.142 0.000 2.583 44 E HA 0.136 4.486 4.350 0.000 0.000 0.213 44 E C 0.101 176.377 176.600 -0.540 0.000 0.989 44 E CA -0.393 55.891 56.400 -0.193 0.000 0.991 44 E CB 1.212 30.855 29.700 -0.093 0.000 1.040 44 E HN 0.331 nan 8.360 nan 0.000 0.481 45 G N -0.088 108.026 108.800 -1.144 0.000 2.353 45 G HA2 -0.022 3.938 3.960 0.000 0.000 0.424 45 G HA3 -0.022 3.938 3.960 0.000 0.000 0.424 45 G C -1.445 173.154 174.900 -0.502 0.000 1.320 45 G CA -0.917 43.459 45.100 -1.205 0.000 0.995 45 G HN -0.013 nan 8.290 nan 0.000 0.580 46 V N -0.315 119.487 119.914 -0.186 0.000 2.604 46 V HA 0.718 4.838 4.120 0.000 0.000 0.305 46 V C 0.231 176.322 176.094 -0.004 0.000 1.043 46 V CA -0.801 61.490 62.300 -0.015 0.000 0.888 46 V CB 1.652 33.536 31.823 0.102 0.000 0.995 46 V HN 0.882 nan 8.190 nan 0.000 0.429 47 V N 5.335 125.243 119.914 -0.010 0.000 2.547 47 V HA 0.574 4.694 4.120 0.000 0.000 0.299 47 V C -0.697 175.373 176.094 -0.041 0.000 1.040 47 V CA -0.612 61.656 62.300 -0.052 0.000 0.913 47 V CB 1.744 33.536 31.823 -0.050 0.000 0.992 47 V HN 0.582 nan 8.190 nan 0.000 0.449 48 L N 3.614 124.789 121.223 -0.080 0.000 2.406 48 L HA 0.868 5.208 4.340 0.000 0.000 0.272 48 L C 0.193 177.009 176.870 -0.090 0.000 0.980 48 L CA 0.219 55.035 54.840 -0.041 0.000 0.831 48 L CB 1.681 43.765 42.059 0.043 0.000 1.253 48 L HN 0.790 nan 8.230 nan 0.000 0.406 49 G N 2.511 111.271 108.800 -0.068 0.000 2.563 49 G HA2 0.744 4.704 3.960 0.000 0.000 0.302 49 G HA3 0.744 4.704 3.960 0.000 0.000 0.302 49 G C -1.479 173.395 174.900 -0.044 0.000 1.301 49 G CA -0.471 44.585 45.100 -0.072 0.000 0.965 49 G HN 0.692 nan 8.290 nan 0.000 0.480 50 V N -1.590 118.302 119.914 -0.036 0.000 3.114 50 V HA 0.776 4.896 4.120 0.000 0.000 0.308 50 V C -0.665 175.418 176.094 -0.018 0.000 1.168 50 V CA -1.207 61.079 62.300 -0.023 0.000 1.015 50 V CB 1.980 33.795 31.823 -0.012 0.000 1.050 50 V HN 0.863 nan 8.190 nan 0.000 0.433 51 E N 1.308 121.500 120.200 -0.015 0.000 2.115 51 E HA 0.357 4.707 4.350 0.000 0.000 0.282 51 E C 0.215 176.812 176.600 -0.006 0.000 0.987 51 E CA -0.623 55.771 56.400 -0.011 0.000 0.797 51 E CB 1.796 31.489 29.700 -0.011 0.000 1.086 51 E HN 0.710 nan 8.360 nan 0.000 0.397 52 K N 2.721 123.119 120.400 -0.003 0.000 2.002 52 K HA -0.117 4.203 4.320 0.000 0.000 0.209 52 K C 0.417 177.018 176.600 0.001 0.000 1.048 52 K CA 1.133 57.420 56.287 0.001 0.000 0.930 52 K CB -0.124 32.377 32.500 0.003 0.000 0.714 52 K HN 0.657 nan 8.250 nan 0.000 0.438 53 R N -0.360 120.140 120.500 -0.000 0.000 3.152 53 R HA -0.199 4.141 4.340 0.000 0.000 0.252 53 R C -1.194 175.107 176.300 0.001 0.000 0.930 53 R CA 0.151 56.251 56.100 -0.000 0.000 0.642 53 R CB -1.731 28.569 30.300 -0.001 0.000 1.205 53 R HN 0.301 nan 8.270 nan 0.000 0.452 54 A N 1.080 123.901 122.820 0.002 0.000 2.425 54 A HA 0.249 4.569 4.320 0.000 0.000 0.242 54 A C 1.489 179.074 177.584 0.002 0.000 1.077 54 A CA 0.360 52.399 52.037 0.003 0.000 0.781 54 A CB 0.519 19.521 19.000 0.003 0.000 1.020 54 A HN 0.683 nan 8.150 nan 0.000 0.494 55 T N -1.724 112.832 114.554 0.002 0.000 3.107 55 T HA 0.371 4.721 4.350 0.000 0.000 0.249 55 T C 0.453 175.154 174.700 0.002 0.000 1.096 55 T CA 0.572 62.673 62.100 0.002 0.000 1.012 55 T CB -0.277 68.593 68.868 0.002 0.000 0.977 55 T HN 1.224 nan 8.240 nan 0.000 0.527 56 S N 0.997 116.698 115.700 0.002 0.000 2.543 56 S HA 0.455 4.925 4.470 0.000 0.000 0.274 56 S C -2.475 172.127 174.600 0.002 0.000 1.149 56 S CA -1.027 57.174 58.200 0.002 0.000 0.866 56 S CB 1.951 65.153 63.200 0.002 0.000 1.111 56 S HN -0.064 nan 8.310 nan 0.000 0.457 57 P HA 0.018 nan 4.420 nan 0.000 0.222 57 P C 1.287 178.589 177.300 0.003 0.000 1.147 57 P CA 0.726 63.827 63.100 0.002 0.000 0.790 57 P CB 0.027 31.729 31.700 0.002 0.000 0.780 58 L N -1.041 120.183 121.223 0.003 0.000 2.478 58 L HA 0.064 4.404 4.340 0.000 0.000 0.223 58 L C 1.476 178.348 176.870 0.004 0.000 1.140 58 L CA -0.104 54.737 54.840 0.003 0.000 0.842 58 L CB -0.308 41.753 42.059 0.003 0.000 0.953 58 L HN 0.046 nan 8.230 nan 0.000 0.452 59 L N 2.086 123.311 121.223 0.004 0.000 2.361 59 L HA 0.109 4.449 4.340 0.000 0.000 0.278 59 L C 0.107 176.980 176.870 0.005 0.000 1.113 59 L CA 0.404 55.247 54.840 0.005 0.000 0.849 59 L CB 0.521 42.583 42.059 0.005 0.000 1.155 59 L HN 0.214 nan 8.230 nan 0.000 0.452 60 E N 3.329 123.533 120.200 0.006 0.000 2.081 60 E HA -0.031 4.319 4.350 0.000 0.000 0.270 60 E C 1.387 177.992 176.600 0.008 0.000 1.180 60 E CA 0.272 56.676 56.400 0.007 0.000 0.926 60 E CB 0.548 30.253 29.700 0.007 0.000 1.035 60 E HN 0.770 nan 8.360 nan 0.000 0.418 61 S N 3.310 119.015 115.700 0.008 0.000 2.407 61 S HA -0.249 4.221 4.470 0.000 0.000 0.235 61 S C 1.299 175.905 174.600 0.011 0.000 1.036 61 S CA 1.791 59.996 58.200 0.008 0.000 1.013 61 S CB -0.193 63.012 63.200 0.008 0.000 0.820 61 S HN 0.599 nan 8.310 nan 0.000 0.476 62 D N 1.853 122.260 120.400 0.012 0.000 2.363 62 D HA 0.007 4.647 4.640 0.000 0.000 0.226 62 D C 1.677 177.987 176.300 0.016 0.000 1.020 62 D CA 0.826 54.835 54.000 0.015 0.000 0.892 62 D CB -0.680 40.130 40.800 0.016 0.000 0.900 62 D HN 0.658 nan 8.370 nan 0.000 0.531 63 S N -0.278 115.430 115.700 0.014 0.000 2.593 63 S HA 0.100 4.570 4.470 0.000 0.000 0.217 63 S C 0.688 175.296 174.600 0.014 0.000 0.966 63 S CA -0.594 57.614 58.200 0.014 0.000 0.914 63 S CB -0.305 62.902 63.200 0.011 0.000 0.776 63 S HN 0.070 nan 8.310 nan 0.000 0.523 64 I N 2.879 123.457 120.570 0.013 0.000 2.301 64 I HA 0.360 4.530 4.170 0.000 0.000 0.292 64 I C 0.243 176.369 176.117 0.016 0.000 1.046 64 I CA 0.086 61.394 61.300 0.012 0.000 1.282 64 I CB 0.575 38.581 38.000 0.010 0.000 1.409 64 I HN 0.418 nan 8.210 nan 0.000 0.484 65 E N 6.857 127.067 120.200 0.017 0.000 2.256 65 E HA 0.254 4.604 4.350 0.000 0.000 0.243 65 E C -0.008 176.603 176.600 0.018 0.000 0.925 65 E CA -0.227 56.187 56.400 0.022 0.000 0.748 65 E CB 0.642 30.356 29.700 0.023 0.000 1.206 65 E HN 0.468 nan 8.360 nan 0.000 0.428 66 K N 3.252 123.664 120.400 0.020 0.000 2.374 66 K HA 0.327 4.647 4.320 0.000 0.000 0.202 66 K C 0.008 176.622 176.600 0.024 0.000 1.040 66 K CA 0.056 56.351 56.287 0.014 0.000 1.085 66 K CB 0.812 33.316 32.500 0.008 0.000 0.873 66 K HN 0.429 nan 8.250 nan 0.000 0.539 67 I N 2.044 122.644 120.570 0.049 0.000 2.447 67 I HA 0.220 4.390 4.170 0.000 0.000 0.287 67 I C -0.689 175.500 176.117 0.120 0.000 1.023 67 I CA -1.189 60.171 61.300 0.100 0.000 1.083 67 I CB 1.948 40.033 38.000 0.143 0.000 1.245 67 I HN -0.259 nan 8.210 nan 0.000 0.434 68 V N 1.913 121.843 119.914 0.027 0.000 3.040 68 V HA 0.577 4.697 4.120 0.000 0.000 0.312 68 V C -0.598 175.262 176.094 -0.390 0.000 1.115 68 V CA -0.787 61.476 62.300 -0.061 0.000 0.998 68 V CB 2.001 33.781 31.823 -0.071 0.000 1.042 68 V HN 0.807 nan 8.190 nan 0.000 0.433 69 E N 1.664 121.634 120.200 -0.382 0.000 2.259 69 E HA 0.372 4.722 4.350 0.000 0.000 0.281 69 E C -0.062 176.329 176.600 -0.348 0.000 1.027 69 E CA -0.695 55.331 56.400 -0.624 0.000 0.838 69 E CB 1.401 30.974 29.700 -0.210 0.000 1.066 69 E HN 0.704 nan 8.360 nan 0.000 0.401 70 I N 2.339 122.687 120.570 -0.371 0.000 2.729 70 I HA 0.151 4.321 4.170 0.000 0.000 0.256 70 I C 0.669 176.689 176.117 -0.161 0.000 1.115 70 I CA 0.672 61.832 61.300 -0.233 0.000 1.446 70 I CB -0.361 37.492 38.000 -0.245 0.000 1.176 70 I HN 0.576 nan 8.210 nan 0.000 0.446 71 D N -1.143 119.158 120.400 -0.165 0.000 2.692 71 D HA 0.235 4.875 4.640 0.000 0.000 0.303 71 D C 0.721 177.052 176.300 0.052 0.000 1.278 71 D CA -0.556 53.432 54.000 -0.021 0.000 0.852 71 D CB 1.556 42.385 40.800 0.048 0.000 1.375 71 D HN -0.265 nan 8.370 nan 0.000 0.453 72 R N -0.616 120.006 120.500 0.202 0.000 2.159 72 R HA -0.143 4.197 4.340 0.000 0.000 0.237 72 R C 1.230 177.710 176.300 0.300 0.000 1.131 72 R CA 1.439 57.680 56.100 0.234 0.000 0.982 72 R CB -0.154 30.263 30.300 0.196 0.000 0.868 72 R HN 0.453 nan 8.270 nan 0.000 0.453 73 H N -2.033 117.101 119.070 0.106 0.000 2.594 73 H HA 0.308 4.864 4.556 0.000 0.000 0.279 73 H C -0.021 175.387 175.328 0.133 0.000 1.042 73 H CA -0.245 55.888 56.048 0.142 0.000 1.177 73 H CB 0.099 29.936 29.762 0.124 0.000 1.524 73 H HN 0.052 nan 8.280 nan 0.000 0.537 74 I N 0.748 121.169 120.570 -0.249 0.000 2.607 74 I HA 0.534 4.704 4.170 0.000 0.000 0.290 74 I C -0.198 175.720 176.117 -0.332 0.000 1.129 74 I CA -0.966 60.173 61.300 -0.269 0.000 1.042 74 I CB 2.577 40.318 38.000 -0.432 0.000 1.242 74 I HN 0.227 nan 8.210 nan 0.000 0.421 75 G N 3.298 111.922 108.800 -0.293 0.000 2.658 75 G HA2 0.730 4.690 3.960 0.000 0.000 0.292 75 G HA3 0.730 4.690 3.960 0.000 0.000 0.292 75 G C -1.623 173.116 174.900 -0.270 0.000 1.320 75 G CA -0.676 43.985 45.100 -0.732 0.000 0.933 75 G HN 0.842 nan 8.290 nan 0.000 0.476 76 C N -0.416 118.734 119.300 -0.250 0.000 3.082 76 C HA 0.926 5.386 4.460 0.000 0.000 0.324 76 C C -0.198 174.782 174.990 -0.018 0.000 1.210 76 C CA 0.007 58.978 59.018 -0.077 0.000 1.366 76 C CB 0.795 28.474 27.740 -0.101 0.000 1.756 76 C HN 1.606 nan 8.230 nan 0.000 0.485 77 A N 5.352 128.180 122.820 0.014 0.000 2.355 77 A HA 0.947 5.267 4.320 0.000 0.000 0.324 77 A C -0.460 177.128 177.584 0.006 0.000 1.117 77 A CA -0.538 51.509 52.037 0.017 0.000 0.785 77 A CB 1.324 20.337 19.000 0.022 0.000 1.254 77 A HN 1.669 nan 8.150 nan 0.000 0.453 78 M N 0.197 119.797 119.600 0.000 0.000 2.644 78 M HA 0.849 5.329 4.480 0.000 0.000 0.304 78 M C -0.649 175.653 176.300 0.002 0.000 1.215 78 M CA -0.545 54.754 55.300 -0.001 0.000 0.871 78 M CB 2.177 34.767 32.600 -0.015 0.000 1.740 78 M HN 0.633 nan 8.290 nan 0.000 0.464 79 S N 0.472 116.178 115.700 0.010 0.000 2.603 79 S HA 0.856 5.326 4.470 0.000 0.000 0.274 79 S C -0.450 174.163 174.600 0.021 0.000 1.168 79 S CA 0.590 58.797 58.200 0.010 0.000 0.963 79 S CB 1.358 64.559 63.200 0.003 0.000 1.078 79 S HN 1.704 nan 8.310 nan 0.000 0.477 80 G N 3.156 111.966 108.800 0.018 0.000 2.301 80 G HA2 -0.040 3.920 3.960 0.000 0.000 0.194 80 G HA3 -0.040 3.920 3.960 0.000 0.000 0.194 80 G C -1.259 173.655 174.900 0.022 0.000 1.266 80 G CA -0.571 44.544 45.100 0.024 0.000 1.210 80 G HN 0.990 nan 8.290 nan 0.000 0.524 81 L N 2.679 123.920 121.223 0.029 0.000 2.415 81 L HA 0.209 4.549 4.340 0.000 0.000 0.269 81 L C 2.440 179.327 176.870 0.027 0.000 1.244 81 L CA 0.517 55.375 54.840 0.029 0.000 1.113 81 L CB 0.021 42.103 42.059 0.037 0.000 1.352 81 L HN 0.899 nan 8.230 nan 0.000 0.433 82 T N -1.806 112.758 114.554 0.016 0.000 2.849 82 T HA -0.246 4.104 4.350 0.000 0.000 0.270 82 T C 1.855 176.560 174.700 0.009 0.000 1.066 82 T CA 1.079 63.184 62.100 0.008 0.000 1.130 82 T CB 0.022 68.893 68.868 0.004 0.000 0.864 82 T HN 0.581 nan 8.240 nan 0.000 0.481 83 A N 2.007 124.838 122.820 0.019 0.000 2.019 83 A HA -0.082 4.238 4.320 0.000 0.000 0.219 83 A C 2.061 179.667 177.584 0.037 0.000 1.164 83 A CA 1.636 53.687 52.037 0.023 0.000 0.644 83 A CB -0.747 18.268 19.000 0.025 0.000 0.805 83 A HN 0.476 nan 8.150 nan 0.000 0.449 84 D N -0.199 120.235 120.400 0.056 0.000 2.310 84 D HA 0.068 4.708 4.640 0.000 0.000 0.212 84 D C 1.876 178.194 176.300 0.029 0.000 0.965 84 D CA 1.101 55.170 54.000 0.115 0.000 0.879 84 D CB -0.123 40.787 40.800 0.182 0.000 0.921 84 D HN 0.458 nan 8.370 nan 0.000 0.510 85 A N 0.343 123.140 122.820 -0.038 0.000 2.123 85 A HA -0.034 4.286 4.320 0.000 0.000 0.214 85 A C 1.989 179.513 177.584 -0.100 0.000 1.152 85 A CA 0.269 52.231 52.037 -0.123 0.000 0.728 85 A CB 0.014 18.958 19.000 -0.093 0.000 0.814 85 A HN -0.048 nan 8.150 nan 0.000 0.464 86 R N 1.057 121.533 120.500 -0.040 0.000 2.083 86 R HA -0.141 4.199 4.340 0.000 0.000 0.237 86 R C 2.486 178.774 176.300 -0.020 0.000 1.137 86 R CA 1.938 58.024 56.100 -0.023 0.000 0.951 86 R CB -1.500 28.801 30.300 0.002 0.000 0.851 86 R HN 0.694 nan 8.270 nan 0.000 0.434 87 S N 0.206 115.908 115.700 0.004 0.000 2.423 87 S HA -0.081 4.389 4.470 0.000 0.000 0.231 87 S C 2.118 176.712 174.600 -0.009 0.000 1.014 87 S CA 0.982 59.203 58.200 0.034 0.000 0.965 87 S CB -0.210 63.057 63.200 0.111 0.000 0.785 87 S HN 0.203 nan 8.310 nan 0.000 0.495 88 M N 0.703 120.215 119.600 -0.146 0.000 2.156 88 M HA 0.042 4.522 4.480 0.000 0.000 0.264 88 M C 1.884 178.125 176.300 -0.099 0.000 1.067 88 M CA 1.137 56.298 55.300 -0.231 0.000 1.131 88 M CB -0.443 31.874 32.600 -0.471 0.000 1.368 88 M HN 0.276 nan 8.290 nan 0.000 0.416 89 I N 0.322 120.835 120.570 -0.094 0.000 2.202 89 I HA -0.222 3.948 4.170 0.000 0.000 0.242 89 I C 2.388 178.478 176.117 -0.046 0.000 1.091 89 I CA 1.560 62.814 61.300 -0.076 0.000 1.368 89 I CB -1.408 36.548 38.000 -0.074 0.000 1.058 89 I HN 0.297 nan 8.210 nan 0.000 0.410 90 E N 0.966 121.154 120.200 -0.020 0.000 2.058 90 E HA -0.307 4.043 4.350 0.000 0.000 0.194 90 E C 2.314 178.915 176.600 0.000 0.000 0.997 90 E CA 1.964 58.359 56.400 -0.007 0.000 0.801 90 E CB -0.486 29.221 29.700 0.013 0.000 0.746 90 E HN 0.584 nan 8.360 nan 0.000 0.450 91 H N -0.523 118.515 119.070 -0.053 0.000 2.352 91 H HA -0.033 4.523 4.556 0.000 0.000 0.299 91 H C 1.786 177.075 175.328 -0.066 0.000 1.097 91 H CA 2.333 58.353 56.048 -0.046 0.000 1.311 91 H CB -0.362 29.376 29.762 -0.040 0.000 1.377 91 H HN 0.242 nan 8.280 nan 0.000 0.504 92 A N 0.880 123.702 122.820 0.003 0.000 1.877 92 A HA -0.177 4.143 4.320 0.000 0.000 0.216 92 A C 2.442 179.951 177.584 -0.126 0.000 1.186 92 A CA 1.716 53.712 52.037 -0.069 0.000 0.620 92 A CB -0.527 18.431 19.000 -0.069 0.000 0.822 92 A HN 0.513 nan 8.150 nan 0.000 0.443 93 R N -1.041 119.396 120.500 -0.106 0.000 2.081 93 R HA -0.083 4.257 4.340 0.000 0.000 0.235 93 R C 2.288 178.525 176.300 -0.105 0.000 1.131 93 R CA 1.826 57.869 56.100 -0.096 0.000 0.960 93 R CB -0.730 29.525 30.300 -0.074 0.000 0.856 93 R HN 0.526 nan 8.270 nan 0.000 0.436 94 T N 0.767 115.241 114.554 -0.135 0.000 2.746 94 T HA -0.117 4.233 4.350 0.000 0.000 0.267 94 T C 1.935 176.522 174.700 -0.187 0.000 1.039 94 T CA 1.356 63.365 62.100 -0.152 0.000 1.142 94 T CB -0.226 68.545 68.868 -0.162 0.000 0.866 94 T HN 0.382 nan 8.240 nan 0.000 0.444 95 A N 1.465 124.131 122.820 -0.256 0.000 1.902 95 A HA 0.119 4.439 4.320 0.000 0.000 0.217 95 A C 2.627 180.158 177.584 -0.089 0.000 1.181 95 A CA 1.911 53.821 52.037 -0.213 0.000 0.623 95 A CB -1.109 17.732 19.000 -0.265 0.000 0.818 95 A HN 0.507 nan 8.150 nan 0.000 0.443 96 A N -0.682 122.092 122.820 -0.078 0.000 1.873 96 A HA 0.027 4.347 4.320 0.000 0.000 0.215 96 A C 2.243 179.845 177.584 0.031 0.000 1.186 96 A CA 1.754 53.789 52.037 -0.004 0.000 0.616 96 A CB -0.960 18.032 19.000 -0.013 0.000 0.823 96 A HN 0.387 nan 8.150 nan 0.000 0.442 97 V N -0.264 119.635 119.914 -0.025 0.000 2.343 97 V HA -0.224 3.896 4.120 0.000 0.000 0.247 97 V C 2.747 178.784 176.094 -0.095 0.000 1.051 97 V CA 2.472 64.750 62.300 -0.037 0.000 1.036 97 V CB -1.268 30.521 31.823 -0.057 0.000 0.654 97 V HN 0.598 nan 8.190 nan 0.000 0.451 98 T N -1.172 113.281 114.554 -0.168 0.000 2.720 98 T HA -0.281 4.069 4.350 0.000 0.000 0.268 98 T C 1.843 176.307 174.700 -0.393 0.000 1.037 98 T CA 2.181 64.056 62.100 -0.376 0.000 1.144 98 T CB -0.391 68.238 68.868 -0.398 0.000 0.864 98 T HN 0.722 nan 8.240 nan 0.000 0.444 99 H N 1.479 120.445 119.070 -0.172 0.000 2.352 99 H HA -0.030 4.526 4.556 0.000 0.000 0.299 99 H C 2.391 177.775 175.328 0.093 0.000 1.097 99 H CA 1.832 57.911 56.048 0.051 0.000 1.311 99 H CB -0.215 29.610 29.762 0.104 0.000 1.377 99 H HN 0.270 nan 8.280 nan 0.000 0.504 100 N N 0.027 118.810 118.700 0.139 0.000 2.166 100 N HA -0.148 4.592 4.740 0.000 0.000 0.186 100 N C 2.003 177.511 175.510 -0.004 0.000 1.019 100 N CA 1.133 54.242 53.050 0.098 0.000 0.856 100 N CB -0.092 38.442 38.487 0.077 0.000 0.993 100 N HN 0.401 nan 8.380 nan 0.000 0.426 101 L N 0.608 121.775 121.223 -0.093 0.000 2.056 101 L HA -0.087 4.253 4.340 0.000 0.000 0.207 101 L C 1.725 178.581 176.870 -0.023 0.000 1.078 101 L CA 1.499 56.286 54.840 -0.088 0.000 0.749 101 L CB -0.944 41.020 42.059 -0.158 0.000 0.901 101 L HN 0.133 nan 8.230 nan 0.000 0.433 102 Y N -1.589 118.553 120.300 -0.263 0.000 2.337 102 Y HA -0.057 4.493 4.550 0.000 0.000 0.293 102 Y C 1.599 177.065 175.900 -0.723 0.000 1.123 102 Y CA 0.677 58.453 58.100 -0.540 0.000 1.201 102 Y CB -0.695 37.289 38.460 -0.793 0.000 1.011 102 Y HN 0.268 nan 8.280 nan 0.000 0.545 103 Y N -1.051 119.208 120.300 -0.068 0.000 2.527 103 Y HA 0.211 4.761 4.550 0.000 0.000 0.247 103 Y C 0.298 176.176 175.900 -0.037 0.000 1.138 103 Y CA -0.473 57.565 58.100 -0.104 0.000 1.228 103 Y CB 0.466 38.766 38.460 -0.266 0.000 1.252 103 Y HN -0.079 nan 8.280 nan 0.000 0.531 104 D N 2.389 122.840 120.400 0.087 0.000 2.697 104 D HA -0.216 4.424 4.640 0.000 0.000 0.238 104 D C -0.264 176.092 176.300 0.093 0.000 1.152 104 D CA 1.709 55.751 54.000 0.070 0.000 0.666 104 D CB -0.705 40.126 40.800 0.051 0.000 1.037 104 D HN 0.757 nan 8.370 nan 0.000 0.423 105 E N -1.522 118.756 120.200 0.130 0.000 2.432 105 E HA 0.452 4.802 4.350 0.000 0.000 0.279 105 E C -1.483 175.207 176.600 0.150 0.000 1.099 105 E CA -1.113 55.359 56.400 0.120 0.000 0.859 105 E CB 0.396 30.182 29.700 0.143 0.000 1.402 105 E HN -0.104 nan 8.360 nan 0.000 0.451 106 D N 0.812 121.221 120.400 0.016 0.000 2.264 106 D HA 0.323 4.963 4.640 0.000 0.000 0.249 106 D C -0.399 175.858 176.300 -0.071 0.000 1.070 106 D CA -0.331 53.596 54.000 -0.122 0.000 0.912 106 D CB 1.218 41.708 40.800 -0.516 0.000 1.193 106 D HN 0.459 nan 8.370 nan 0.000 0.427 107 I N 1.358 121.881 120.570 -0.079 0.000 2.575 107 I HA 0.048 4.218 4.170 0.000 0.000 0.285 107 I C 0.266 176.314 176.117 -0.115 0.000 1.085 107 I CA -0.273 60.768 61.300 -0.432 0.000 1.403 107 I CB 0.314 38.122 38.000 -0.321 0.000 1.409 107 I HN 0.193 nan 8.210 nan 0.000 0.557 108 N N 4.449 123.022 118.700 -0.211 0.000 2.518 108 N HA 0.041 4.781 4.740 0.000 0.000 0.266 108 N C 1.092 176.557 175.510 -0.075 0.000 1.196 108 N CA -0.485 52.513 53.050 -0.086 0.000 0.947 108 N CB 1.395 39.825 38.487 -0.095 0.000 1.098 108 N HN 0.499 nan 8.380 nan 0.000 0.450 109 V N 1.686 121.596 119.914 -0.006 0.000 2.380 109 V HA -0.248 3.872 4.120 0.000 0.000 0.251 109 V C 2.235 178.224 176.094 -0.176 0.000 1.063 109 V CA 1.645 63.935 62.300 -0.016 0.000 1.055 109 V CB -0.533 31.392 31.823 0.169 0.000 0.657 109 V HN 0.781 nan 8.190 nan 0.000 0.455 110 E N 0.132 120.236 120.200 -0.160 0.000 2.106 110 E HA -0.169 4.181 4.350 0.000 0.000 0.192 110 E C 2.388 178.744 176.600 -0.407 0.000 0.984 110 E CA 1.505 57.654 56.400 -0.419 0.000 0.806 110 E CB 0.004 29.667 29.700 -0.062 0.000 0.750 110 E HN 0.626 nan 8.360 nan 0.000 0.458 111 S N 1.423 116.977 115.700 -0.243 0.000 2.368 111 S HA -0.105 4.365 4.470 0.000 0.000 0.224 111 S C 1.846 176.298 174.600 -0.247 0.000 1.029 111 S CA 0.547 58.622 58.200 -0.209 0.000 0.988 111 S CB -0.251 62.852 63.200 -0.162 0.000 0.838 111 S HN 0.310 nan 8.310 nan 0.000 0.462 112 L N 1.994 123.066 121.223 -0.252 0.000 2.046 112 L HA -0.120 4.220 4.340 0.000 0.000 0.208 112 L C 2.024 178.712 176.870 -0.305 0.000 1.077 112 L CA 1.954 56.658 54.840 -0.226 0.000 0.747 112 L CB -1.860 40.076 42.059 -0.205 0.000 0.896 112 L HN 0.285 nan 8.230 nan 0.000 0.432 113 T N -0.230 114.031 114.554 -0.489 0.000 2.737 113 T HA -0.223 4.127 4.350 0.000 0.000 0.265 113 T C 1.723 175.914 174.700 -0.849 0.000 1.038 113 T CA 1.671 63.354 62.100 -0.695 0.000 1.144 113 T CB -0.119 68.096 68.868 -1.088 0.000 0.866 113 T HN 0.307 nan 8.240 nan 0.000 0.434 114 Q N 1.302 120.539 119.800 -0.939 0.000 2.135 114 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 114 Q C 2.390 178.217 176.000 -0.290 0.000 0.981 114 Q CA 1.993 57.390 55.803 -0.677 0.000 0.856 114 Q CB -0.793 27.752 28.738 -0.321 0.000 0.902 114 Q HN 0.444 nan 8.270 nan 0.000 0.425 115 S N -1.570 114.012 115.700 -0.198 0.000 2.368 115 S HA -0.074 4.396 4.470 0.000 0.000 0.224 115 S C 1.812 176.408 174.600 -0.008 0.000 1.029 115 S CA 1.167 59.360 58.200 -0.011 0.000 0.988 115 S CB -0.305 62.936 63.200 0.069 0.000 0.838 115 S HN 0.299 nan 8.310 nan 0.000 0.462 116 V N 1.020 120.878 119.914 -0.093 0.000 2.358 116 V HA -0.168 3.952 4.120 0.000 0.000 0.246 116 V C 2.562 178.555 176.094 -0.169 0.000 1.047 116 V CA 1.737 63.951 62.300 -0.144 0.000 1.035 116 V CB -0.930 30.802 31.823 -0.152 0.000 0.658 116 V HN 0.653 nan 8.190 nan 0.000 0.452 117 C N 0.121 119.319 119.300 -0.170 0.000 2.437 117 C HA -0.095 4.365 4.460 0.000 0.000 0.283 117 C C 2.271 177.261 174.990 -0.001 0.000 1.424 117 C CA 0.470 59.452 59.018 -0.061 0.000 1.782 117 C CB -1.204 26.519 27.740 -0.029 0.000 1.833 117 C HN 0.578 nan 8.230 nan 0.000 0.532 118 D N 0.764 121.140 120.400 -0.039 0.000 2.312 118 D HA -0.009 4.631 4.640 0.000 0.000 0.211 118 D C 1.971 178.269 176.300 -0.003 0.000 0.964 118 D CA 0.816 54.811 54.000 -0.007 0.000 0.877 118 D CB -0.139 40.657 40.800 -0.006 0.000 0.924 118 D HN 0.481 nan 8.370 nan 0.000 0.515 119 L N 0.141 121.349 121.223 -0.025 0.000 2.209 119 L HA 0.052 4.392 4.340 0.000 0.000 0.207 119 L C 2.505 179.492 176.870 0.195 0.000 1.094 119 L CA 0.487 55.361 54.840 0.057 0.000 0.790 119 L CB -0.502 41.598 42.059 0.069 0.000 0.932 119 L HN -0.073 nan 8.230 nan 0.000 0.447 120 A N 1.277 124.241 122.820 0.240 0.000 1.873 120 A HA -0.262 4.058 4.320 0.000 0.000 0.219 120 A C 2.061 179.795 177.584 0.249 0.000 1.269 120 A CA 2.033 54.234 52.037 0.273 0.000 0.671 120 A CB -1.062 18.058 19.000 0.200 0.000 0.842 120 A HN 0.417 nan 8.150 nan 0.000 0.460 121 L N -0.811 120.533 121.223 0.202 0.000 2.627 121 L HA 0.037 4.377 4.340 0.000 0.000 0.233 121 L C 0.882 177.738 176.870 -0.022 0.000 1.144 121 L CA -0.059 54.893 54.840 0.187 0.000 0.892 121 L CB -0.286 41.796 42.059 0.038 0.000 1.039 121 L HN 0.293 nan 8.230 nan 0.000 0.442 122 R N 1.344 121.881 120.500 0.062 0.000 4.556 122 R HA 0.178 4.518 4.340 0.000 0.000 0.197 122 R C -0.641 175.671 176.300 0.020 0.000 1.791 122 R CA -0.025 56.062 56.100 -0.023 0.000 1.526 122 R CB -0.460 29.839 30.300 -0.001 0.000 1.410 122 R HN 0.129 nan 8.270 nan 0.000 0.826 126 R N 2.179 122.656 120.500 -0.039 0.000 2.853 126 R HA 0.114 4.454 4.340 0.000 0.000 0.238 126 R C -0.152 176.129 176.300 -0.032 0.000 1.538 126 R CA -0.403 55.670 56.100 -0.046 0.000 1.166 126 R CB -0.244 29.999 30.300 -0.095 0.000 1.201 126 R HN 0.125 nan 8.270 nan 0.000 0.606 127 L N 3.926 125.140 121.223 -0.015 0.000 2.389 127 L HA 0.359 4.699 4.340 0.000 0.000 0.265 127 L C -0.746 176.120 176.870 -0.007 0.000 1.167 127 L CA 0.008 54.843 54.840 -0.008 0.000 1.045 127 L CB 0.094 42.152 42.059 -0.002 0.000 1.351 127 L HN 0.683 nan 8.230 nan 0.000 0.419 128 M N 1.559 121.158 119.600 -0.002 0.000 2.274 128 M HA 0.179 4.659 4.480 0.000 0.000 0.272 128 M C 0.736 177.051 176.300 0.025 0.000 1.053 128 M CA -0.142 55.148 55.300 -0.018 0.000 0.978 128 M CB 2.152 34.712 32.600 -0.066 0.000 1.836 128 M HN 0.452 nan 8.290 nan 0.000 0.484 129 S N 4.004 119.703 115.700 -0.001 0.000 2.453 129 S HA 0.056 4.526 4.470 0.000 0.000 0.231 129 S C 0.492 175.104 174.600 0.021 0.000 1.005 129 S CA 0.527 58.739 58.200 0.019 0.000 0.949 129 S CB -0.108 63.091 63.200 -0.001 0.000 0.774 129 S HN 0.804 nan 8.310 nan 0.000 0.510 130 R N -0.730 119.722 120.500 -0.081 0.000 2.734 130 R HA 0.674 5.014 4.340 0.000 0.000 0.271 130 R C -3.684 172.291 176.300 -0.542 0.000 1.021 130 R CA -2.172 53.774 56.100 -0.257 0.000 0.893 130 R CB 0.016 30.206 30.300 -0.182 0.000 1.244 130 R HN -0.043 nan 8.270 nan 0.000 0.464 131 P HA 0.152 nan 4.420 nan 0.000 0.274 131 P C -0.884 176.140 177.300 -0.460 0.000 1.256 131 P CA -0.339 62.242 63.100 -0.866 0.000 0.795 131 P CB 0.292 31.470 31.700 -0.870 0.000 1.038 132 F N -0.443 119.405 119.950 -0.170 0.000 2.471 132 F HA 0.323 4.850 4.527 -0.000 0.000 0.353 132 F C 1.826 177.577 175.800 -0.081 0.000 1.113 132 F CA 0.276 58.220 58.000 -0.093 0.000 1.262 132 F CB 0.203 39.168 39.000 -0.059 0.000 1.146 132 F HN 0.292 nan 8.300 nan 0.000 0.578 133 G N 2.160 111.047 108.800 0.145 0.000 3.814 133 G HA2 0.406 4.366 3.960 0.000 0.000 0.293 133 G HA3 0.406 4.366 3.960 0.000 0.000 0.293 133 G C -1.123 173.824 174.900 0.078 0.000 1.243 133 G CA -0.079 45.066 45.100 0.076 0.000 1.053 133 G HN 0.501 nan 8.290 nan 0.000 0.562 134 V N -0.434 119.535 119.914 0.092 0.000 2.932 134 V HA 0.836 4.956 4.120 0.000 0.000 0.307 134 V C -1.016 175.106 176.094 0.046 0.000 1.147 134 V CA -0.529 61.802 62.300 0.052 0.000 0.951 134 V CB 2.001 33.835 31.823 0.018 0.000 1.031 134 V HN 0.512 nan 8.190 nan 0.000 0.426 135 A N 6.120 128.977 122.820 0.062 0.000 2.311 135 A HA 0.989 5.309 4.320 0.000 0.000 0.334 135 A C -1.238 176.396 177.584 0.083 0.000 1.139 135 A CA -0.706 51.391 52.037 0.100 0.000 0.830 135 A CB 1.367 20.502 19.000 0.225 0.000 1.234 135 A HN 0.934 nan 8.150 nan 0.000 0.483 136 L N 0.605 121.892 121.223 0.106 0.000 2.371 136 L HA 0.537 4.877 4.340 0.000 0.000 0.262 136 L C -1.075 175.890 176.870 0.159 0.000 1.006 136 L CA -0.484 54.403 54.840 0.078 0.000 0.818 136 L CB 2.015 44.072 42.059 -0.003 0.000 1.354 136 L HN 0.548 nan 8.230 nan 0.000 0.415 137 L N 3.264 124.549 121.223 0.102 0.000 2.294 137 L HA 0.479 4.819 4.340 0.000 0.000 0.283 137 L C -0.981 175.950 176.870 0.102 0.000 1.015 137 L CA -0.511 54.401 54.840 0.119 0.000 0.831 137 L CB 1.714 43.802 42.059 0.049 0.000 1.217 137 L HN 0.390 nan 8.230 nan 0.000 0.420 138 I N 3.369 124.032 120.570 0.155 0.000 2.321 138 I HA 0.547 4.717 4.170 0.000 0.000 0.291 138 I C 0.308 176.537 176.117 0.188 0.000 0.998 138 I CA 0.136 61.507 61.300 0.118 0.000 1.227 138 I CB 1.727 39.775 38.000 0.081 0.000 1.368 138 I HN 0.559 nan 8.210 nan 0.000 0.466 139 A N 4.235 127.133 122.820 0.130 0.000 2.386 139 A HA 1.001 5.321 4.320 0.000 0.000 0.311 139 A C -0.132 177.551 177.584 0.164 0.000 1.068 139 A CA -0.108 52.029 52.037 0.166 0.000 0.743 139 A CB 1.490 20.584 19.000 0.157 0.000 1.258 139 A HN 0.859 nan 8.150 nan 0.000 0.429 140 G N 0.250 109.179 108.800 0.215 0.000 2.490 140 G HA2 0.537 4.497 3.960 0.000 0.000 0.308 140 G HA3 0.537 4.497 3.960 0.000 0.000 0.308 140 G C -1.801 173.283 174.900 0.307 0.000 1.286 140 G CA -0.399 44.833 45.100 0.221 0.000 0.825 140 G HN 1.168 nan 8.290 nan 0.000 0.479 141 H N 0.296 119.461 119.070 0.158 0.000 2.894 141 H HA 0.631 5.187 4.556 0.000 0.000 0.367 141 H C -1.792 173.581 175.328 0.076 0.000 1.144 141 H CA -0.140 55.922 56.048 0.024 0.000 1.180 141 H CB 2.623 32.280 29.762 -0.175 0.000 1.758 141 H HN 0.790 nan 8.280 nan 0.000 0.541 142 D N 1.882 121.897 120.400 -0.641 0.000 2.736 142 D HA 0.343 4.983 4.640 0.000 0.000 0.223 142 D C 0.537 176.527 176.300 -0.517 0.000 1.231 142 D CA -0.192 53.606 54.000 -0.336 0.000 0.818 142 D CB 1.055 41.803 40.800 -0.087 0.000 1.587 142 D HN 0.480 nan 8.370 nan 0.000 0.463 143 A N 1.461 124.151 122.820 -0.217 0.000 1.986 143 A HA -0.201 4.119 4.320 0.000 0.000 0.220 143 A C 1.137 178.653 177.584 -0.113 0.000 1.171 143 A CA 1.941 53.907 52.037 -0.118 0.000 0.640 143 A CB -0.860 18.122 19.000 -0.030 0.000 0.811 143 A HN 0.698 nan 8.150 nan 0.000 0.451 144 D N -1.356 118.979 120.400 -0.108 0.000 2.336 144 D HA 0.367 5.007 4.640 0.000 0.000 0.229 144 D C 0.975 177.238 176.300 -0.062 0.000 1.061 144 D CA 0.791 54.753 54.000 -0.065 0.000 0.875 144 D CB 0.299 41.074 40.800 -0.042 0.000 0.904 144 D HN 0.492 nan 8.370 nan 0.000 0.525 145 G N -0.862 107.787 108.800 -0.251 0.000 3.003 145 G HA2 0.295 4.255 3.960 0.000 0.000 0.243 145 G HA3 0.295 4.255 3.960 0.000 0.000 0.243 145 G C -1.347 173.384 174.900 -0.282 0.000 1.176 145 G CA -0.832 44.054 45.100 -0.356 0.000 0.812 145 G HN -0.038 nan 8.290 nan 0.000 0.584 146 Y N 1.169 121.573 120.300 0.173 0.000 2.511 146 Y HA 0.480 5.031 4.550 0.000 0.000 0.332 146 Y C 0.864 176.813 175.900 0.081 0.000 1.177 146 Y CA 0.517 58.726 58.100 0.181 0.000 1.422 146 Y CB 0.746 39.325 38.460 0.198 0.000 1.271 146 Y HN 0.256 nan 8.280 nan 0.000 0.550 147 Q N 2.242 122.177 119.800 0.225 0.000 2.379 147 Q HA 0.614 4.954 4.340 0.000 0.000 0.278 147 Q C -1.933 174.072 176.000 0.009 0.000 1.068 147 Q CA -1.143 54.684 55.803 0.039 0.000 0.816 147 Q CB 2.963 31.722 28.738 0.035 0.000 1.387 147 Q HN 0.537 nan 8.270 nan 0.000 0.413 148 L N 1.810 122.922 121.223 -0.185 0.000 2.381 148 L HA 0.689 5.029 4.340 0.000 0.000 0.274 148 L C -2.003 174.725 176.870 -0.237 0.000 0.988 148 L CA -0.167 54.625 54.840 -0.081 0.000 0.824 148 L CB 1.084 43.131 42.059 -0.020 0.000 1.263 148 L HN 0.547 nan 8.230 nan 0.000 0.410 149 F N 3.179 123.245 119.950 0.193 0.000 2.563 149 F HA 0.454 4.981 4.527 0.000 0.000 0.316 149 F C -0.305 175.682 175.800 0.311 0.000 1.076 149 F CA -0.534 57.633 58.000 0.279 0.000 0.921 149 F CB 1.729 40.863 39.000 0.223 0.000 1.209 149 F HN 0.506 nan 8.300 nan 0.000 0.462 150 H N 1.768 121.135 119.070 0.496 0.000 2.638 150 H HA 0.744 5.300 4.556 0.000 0.000 0.317 150 H C -1.416 174.123 175.328 0.351 0.000 1.006 150 H CA -0.833 55.404 56.048 0.315 0.000 1.222 150 H CB 1.126 31.040 29.762 0.253 0.000 1.419 150 H HN 0.787 nan 8.280 nan 0.000 0.489 151 A N 5.583 128.476 122.820 0.121 0.000 2.258 151 A HA 0.316 4.636 4.320 0.000 0.000 0.316 151 A C -0.381 177.130 177.584 -0.121 0.000 1.279 151 A CA -0.705 51.343 52.037 0.018 0.000 0.876 151 A CB 0.624 19.629 19.000 0.009 0.000 1.170 151 A HN 0.862 nan 8.150 nan 0.000 0.520 152 E N 2.830 122.943 120.200 -0.144 0.000 2.232 152 E HA 0.330 4.680 4.350 0.000 0.000 0.264 152 E C -2.043 174.574 176.600 0.029 0.000 0.973 152 E CA -1.981 54.364 56.400 -0.092 0.000 0.849 152 E CB 1.167 30.797 29.700 -0.117 0.000 1.198 152 E HN 0.332 nan 8.360 nan 0.000 0.407 153 P HA -0.116 nan 4.420 nan 0.000 0.236 153 P C 0.739 178.095 177.300 0.092 0.000 1.172 153 P CA 0.881 64.048 63.100 0.111 0.000 0.759 153 P CB 0.093 31.836 31.700 0.071 0.000 0.843 154 S N -2.442 113.305 115.700 0.079 0.000 2.558 154 S HA 0.254 4.724 4.470 0.000 0.000 0.217 154 S C 1.785 176.448 174.600 0.105 0.000 0.975 154 S CA 0.510 58.763 58.200 0.088 0.000 0.912 154 S CB -0.921 62.322 63.200 0.071 0.000 0.776 154 S HN 0.256 nan 8.310 nan 0.000 0.526 155 G N 1.351 110.219 108.800 0.113 0.000 2.199 155 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 155 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 155 G C 0.270 175.262 174.900 0.153 0.000 0.982 155 G CA 0.378 45.552 45.100 0.124 0.000 0.632 155 G HN 1.253 nan 8.290 nan 0.000 0.529 156 T N -0.541 114.081 114.554 0.114 0.000 2.882 156 T HA 0.719 5.069 4.350 0.000 0.000 0.287 156 T C -0.239 174.551 174.700 0.150 0.000 0.992 156 T CA -0.173 61.967 62.100 0.067 0.000 1.076 156 T CB 1.557 70.420 68.868 -0.008 0.000 0.961 156 T HN 1.425 nan 8.240 nan 0.000 0.490 157 F N 0.445 120.368 119.950 -0.045 0.000 2.561 157 F HA 0.741 5.268 4.527 0.000 0.000 0.313 157 F C -1.628 174.237 175.800 0.107 0.000 1.126 157 F CA -1.723 56.308 58.000 0.053 0.000 0.918 157 F CB 1.023 40.032 39.000 0.014 0.000 1.199 157 F HN 0.511 nan 8.300 nan 0.000 0.444 158 Y N 2.258 122.723 120.300 0.275 0.000 2.487 158 Y HA 0.570 5.120 4.550 0.000 0.000 0.337 158 Y C 0.061 176.123 175.900 0.270 0.000 1.076 158 Y CA -0.903 57.278 58.100 0.135 0.000 1.115 158 Y CB 1.809 40.299 38.460 0.050 0.000 1.235 158 Y HN 0.729 nan 8.280 nan 0.000 0.468 159 R N 2.272 122.873 120.500 0.168 0.000 2.428 159 R HA 0.460 4.800 4.340 0.000 0.000 0.294 159 R C -1.859 174.291 176.300 -0.250 0.000 1.000 159 R CA -0.298 55.704 56.100 -0.163 0.000 0.960 159 R CB 0.650 30.757 30.300 -0.321 0.000 1.076 159 R HN 0.716 nan 8.270 nan 0.000 0.475 160 Y N 0.986 121.169 120.300 -0.195 0.000 2.605 160 Y HA 0.252 4.802 4.550 0.000 0.000 0.343 160 Y C 0.653 176.363 175.900 -0.318 0.000 1.036 160 Y CA -0.736 57.235 58.100 -0.215 0.000 1.065 160 Y CB 2.316 40.675 38.460 -0.169 0.000 1.288 160 Y HN 0.659 nan 8.280 nan 0.000 0.481 161 N N 0.470 118.974 118.700 -0.327 0.000 2.395 161 N HA 0.382 5.122 4.740 0.000 0.000 0.175 161 N C -0.627 174.544 175.510 -0.565 0.000 1.029 161 N CA 0.569 53.207 53.050 -0.687 0.000 0.897 161 N CB 0.480 37.934 38.487 -1.722 0.000 0.991 161 N HN 0.554 nan 8.380 nan 0.000 0.441 162 A N 0.413 123.014 122.820 -0.365 0.000 2.589 162 A HA 0.687 5.007 4.320 0.000 0.000 0.296 162 A C -1.540 175.931 177.584 -0.188 0.000 1.062 162 A CA -0.522 51.393 52.037 -0.203 0.000 0.686 162 A CB 1.736 20.642 19.000 -0.158 0.000 1.282 162 A HN -0.002 nan 8.150 nan 0.000 0.404 163 K N 0.321 120.578 120.400 -0.238 0.000 2.557 163 K HA 0.778 5.098 4.320 0.000 0.000 0.261 163 K C -1.367 175.042 176.600 -0.318 0.000 0.932 163 K CA 0.491 56.516 56.287 -0.437 0.000 0.829 163 K CB 2.005 34.024 32.500 -0.802 0.000 1.358 163 K HN 1.825 nan 8.250 nan 0.000 0.430 164 A N 4.190 126.816 122.820 -0.324 0.000 2.386 164 A HA 0.874 5.194 4.320 0.000 0.000 0.311 164 A C -0.881 176.541 177.584 -0.269 0.000 1.068 164 A CA -0.782 51.118 52.037 -0.227 0.000 0.743 164 A CB 0.406 19.318 19.000 -0.147 0.000 1.258 164 A HN 0.764 nan 8.150 nan 0.000 0.429 165 I N -1.039 119.408 120.570 -0.206 0.000 2.865 165 I HA 0.962 5.132 4.170 0.000 0.000 0.302 165 I C 0.215 176.279 176.117 -0.087 0.000 1.140 165 I CA -0.447 60.747 61.300 -0.177 0.000 1.021 165 I CB 2.166 40.049 38.000 -0.195 0.000 1.233 165 I HN 1.695 nan 8.210 nan 0.000 0.427 166 G N 2.847 111.616 108.800 -0.051 0.000 2.422 166 G HA2 -0.124 3.836 3.960 0.000 0.000 0.607 166 G HA3 -0.124 3.836 3.960 0.000 0.000 0.607 166 G C 0.334 175.220 174.900 -0.023 0.000 1.270 166 G CA 0.012 45.096 45.100 -0.026 0.000 0.992 166 G HN 1.431 nan 8.290 nan 0.000 0.499 167 S N -1.121 114.570 115.700 -0.015 0.000 2.380 167 S HA 0.014 4.484 4.470 0.000 0.000 0.229 167 S C 2.226 176.816 174.600 -0.017 0.000 1.043 167 S CA 2.372 60.565 58.200 -0.012 0.000 1.038 167 S CB -0.481 62.715 63.200 -0.008 0.000 0.872 167 S HN 2.264 nan 8.310 nan 0.000 0.456 168 G N 0.877 109.663 108.800 -0.023 0.000 3.371 168 G HA2 0.314 4.274 3.960 0.000 0.000 0.248 168 G HA3 0.314 4.274 3.960 0.000 0.000 0.248 168 G C 1.244 176.122 174.900 -0.036 0.000 1.161 168 G CA 0.382 45.467 45.100 -0.025 0.000 0.796 168 G HN 0.668 nan 8.290 nan 0.000 0.539 169 S N 1.822 117.494 115.700 -0.047 0.000 2.353 169 S HA -0.221 4.249 4.470 0.000 0.000 0.222 169 S C 2.139 176.702 174.600 -0.060 0.000 1.035 169 S CA 1.678 59.836 58.200 -0.070 0.000 1.025 169 S CB -0.325 62.822 63.200 -0.089 0.000 0.902 169 S HN 0.500 nan 8.310 nan 0.000 0.440 170 E N 2.550 122.725 120.200 -0.041 0.000 2.085 170 E HA -0.108 4.242 4.350 0.000 0.000 0.194 170 E C 2.184 178.768 176.600 -0.026 0.000 0.994 170 E CA 1.649 58.030 56.400 -0.031 0.000 0.801 170 E CB -1.532 28.158 29.700 -0.017 0.000 0.743 170 E HN 0.584 nan 8.360 nan 0.000 0.453 171 G N 1.524 110.310 108.800 -0.023 0.000 2.434 171 G HA2 -0.136 3.824 3.960 0.000 0.000 0.214 171 G HA3 -0.136 3.824 3.960 0.000 0.000 0.214 171 G C 1.902 176.789 174.900 -0.021 0.000 1.202 171 G CA 1.838 46.928 45.100 -0.017 0.000 0.788 171 G HN 0.517 nan 8.290 nan 0.000 0.539 172 A N 0.076 122.879 122.820 -0.029 0.000 1.948 172 A HA -0.161 4.159 4.320 0.000 0.000 0.220 172 A C 2.323 179.885 177.584 -0.038 0.000 1.177 172 A CA 2.426 54.443 52.037 -0.033 0.000 0.636 172 A CB -0.465 18.508 19.000 -0.045 0.000 0.815 172 A HN 0.423 nan 8.150 nan 0.000 0.449 173 Q N -0.327 119.441 119.800 -0.052 0.000 2.079 173 Q HA 0.007 4.347 4.340 0.000 0.000 0.200 173 Q C 2.092 178.078 176.000 -0.024 0.000 0.974 173 Q CA 1.998 57.766 55.803 -0.058 0.000 0.840 173 Q CB -0.627 28.065 28.738 -0.077 0.000 0.898 173 Q HN 0.571 nan 8.270 nan 0.000 0.430 174 A N -0.072 122.739 122.820 -0.015 0.000 1.933 174 A HA -0.208 4.112 4.320 0.000 0.000 0.218 174 A C 2.023 179.613 177.584 0.010 0.000 1.175 174 A CA 1.792 53.829 52.037 -0.001 0.000 0.628 174 A CB -0.642 18.357 19.000 -0.002 0.000 0.814 174 A HN 0.420 nan 8.150 nan 0.000 0.444 175 E N 0.151 120.355 120.200 0.007 0.000 2.031 175 E HA -0.106 4.244 4.350 0.000 0.000 0.193 175 E C 1.876 178.497 176.600 0.036 0.000 0.994 175 E CA 1.171 57.581 56.400 0.016 0.000 0.800 175 E CB -0.393 29.312 29.700 0.008 0.000 0.752 175 E HN 0.597 nan 8.360 nan 0.000 0.447 176 L N 0.188 121.430 121.223 0.033 0.000 2.187 176 L HA -0.181 4.159 4.340 0.000 0.000 0.213 176 L C 2.328 179.263 176.870 0.109 0.000 1.100 176 L CA 0.352 55.233 54.840 0.069 0.000 0.765 176 L CB -0.452 41.622 42.059 0.024 0.000 0.904 176 L HN 0.266 nan 8.230 nan 0.000 0.437 177 L N 0.303 121.568 121.223 0.070 0.000 2.012 177 L HA -0.210 4.130 4.340 0.000 0.000 0.210 177 L C 2.276 179.211 176.870 0.109 0.000 1.073 177 L CA 1.915 56.804 54.840 0.082 0.000 0.748 177 L CB -1.054 41.032 42.059 0.046 0.000 0.891 177 L HN 0.438 nan 8.230 nan 0.000 0.431 178 N N -0.630 118.118 118.700 0.080 0.000 2.290 178 N HA -0.102 4.638 4.740 0.000 0.000 0.179 178 N C 1.558 177.109 175.510 0.069 0.000 1.016 178 N CA 0.655 53.745 53.050 0.066 0.000 0.871 178 N CB 0.096 38.606 38.487 0.039 0.000 0.987 178 N HN 0.366 nan 8.380 nan 0.000 0.431 179 E N -0.046 120.202 120.200 0.081 0.000 2.158 179 E HA -0.074 4.276 4.350 0.000 0.000 0.191 179 E C 0.749 177.394 176.600 0.075 0.000 0.982 179 E CA 0.104 56.542 56.400 0.063 0.000 0.823 179 E CB -0.036 29.700 29.700 0.060 0.000 0.766 179 E HN 0.339 nan 8.360 nan 0.000 0.468 185 T N -1.401 113.108 114.554 -0.074 0.000 2.927 185 T HA 0.399 4.749 4.350 0.000 0.000 0.281 185 T C 0.740 175.416 174.700 -0.040 0.000 0.998 185 T CA -0.659 61.411 62.100 -0.051 0.000 1.019 185 T CB 1.615 70.459 68.868 -0.040 0.000 1.061 185 T HN 0.488 nan 8.240 nan 0.000 0.518 186 L N 0.956 122.155 121.223 -0.039 0.000 2.042 186 L HA 0.000 4.340 4.340 0.000 0.000 0.210 186 L C 2.611 179.481 176.870 0.000 0.000 1.076 186 L CA 1.836 56.659 54.840 -0.028 0.000 0.749 186 L CB -0.795 41.244 42.059 -0.033 0.000 0.893 186 L HN 0.708 nan 8.230 nan 0.000 0.432 187 K N -0.354 120.043 120.400 -0.004 0.000 2.103 187 K HA -0.204 4.116 4.320 0.000 0.000 0.207 187 K C 1.961 178.563 176.600 0.004 0.000 1.048 187 K CA 1.920 58.209 56.287 0.005 0.000 0.930 187 K CB -0.155 32.339 32.500 -0.009 0.000 0.716 187 K HN 0.565 nan 8.250 nan 0.000 0.444 188 E N 0.314 120.508 120.200 -0.011 0.000 2.072 188 E HA -0.157 4.193 4.350 0.000 0.000 0.191 188 E C 2.055 178.654 176.600 -0.001 0.000 0.985 188 E CA 0.970 57.361 56.400 -0.015 0.000 0.801 188 E CB -0.105 29.573 29.700 -0.037 0.000 0.750 188 E HN 0.283 nan 8.360 nan 0.000 0.452 189 A N 1.704 124.527 122.820 0.004 0.000 1.902 189 A HA -0.259 4.061 4.320 0.000 0.000 0.217 189 A C 1.950 179.548 177.584 0.024 0.000 1.181 189 A CA 1.588 53.640 52.037 0.025 0.000 0.623 189 A CB -0.462 18.556 19.000 0.031 0.000 0.818 189 A HN 0.185 nan 8.150 nan 0.000 0.443 190 E N -0.435 119.783 120.200 0.030 0.000 2.023 190 E HA -0.212 4.138 4.350 0.000 0.000 0.196 190 E C 1.864 178.483 176.600 0.032 0.000 1.003 190 E CA 1.323 57.749 56.400 0.045 0.000 0.809 190 E CB -0.342 29.421 29.700 0.106 0.000 0.755 190 E HN 0.390 nan 8.360 nan 0.000 0.449 191 L N 0.623 121.862 121.223 0.028 0.000 2.079 191 L HA -0.167 4.173 4.340 0.000 0.000 0.210 191 L C 2.369 179.247 176.870 0.013 0.000 1.081 191 L CA 1.225 56.076 54.840 0.018 0.000 0.752 191 L CB -1.038 41.028 42.059 0.010 0.000 0.896 191 L HN 0.207 nan 8.230 nan 0.000 0.433 192 L N -1.148 120.083 121.223 0.014 0.000 2.083 192 L HA -0.134 4.206 4.340 0.000 0.000 0.209 192 L C 2.393 179.272 176.870 0.014 0.000 1.083 192 L CA 1.442 56.291 54.840 0.016 0.000 0.752 192 L CB -0.508 41.567 42.059 0.027 0.000 0.899 192 L HN 0.024 nan 8.230 nan 0.000 0.433 193 V N -1.176 118.744 119.914 0.010 0.000 2.379 193 V HA -0.196 3.924 4.120 0.000 0.000 0.245 193 V C 2.413 178.503 176.094 -0.007 0.000 1.044 193 V CA 1.055 63.352 62.300 -0.003 0.000 1.036 193 V CB -0.393 31.419 31.823 -0.018 0.000 0.664 193 V HN 0.329 nan 8.190 nan 0.000 0.453 194 L N 0.365 121.587 121.223 -0.002 0.000 2.083 194 L HA -0.157 4.183 4.340 0.000 0.000 0.209 194 L C 2.384 179.254 176.870 0.000 0.000 1.083 194 L CA 1.934 56.775 54.840 0.000 0.000 0.752 194 L CB -0.941 41.124 42.059 0.011 0.000 0.899 194 L HN 0.306 nan 8.230 nan 0.000 0.433 195 K N -0.636 119.766 120.400 0.002 0.000 2.025 195 K HA -0.141 4.179 4.320 0.000 0.000 0.207 195 K C 1.958 178.557 176.600 -0.001 0.000 1.049 195 K CA 1.210 57.498 56.287 0.002 0.000 0.933 195 K CB 0.040 32.542 32.500 0.004 0.000 0.714 195 K HN 0.186 nan 8.250 nan 0.000 0.438 196 I N 1.889 122.458 120.570 -0.002 0.000 2.315 196 I HA -0.238 3.932 4.170 0.000 0.000 0.248 196 I C 2.340 178.450 176.117 -0.011 0.000 1.117 196 I CA 1.094 62.390 61.300 -0.006 0.000 1.404 196 I CB -1.139 36.856 38.000 -0.008 0.000 1.071 196 I HN 0.227 nan 8.210 nan 0.000 0.419 197 L N 0.577 121.793 121.223 -0.012 0.000 2.046 197 L HA -0.216 4.124 4.340 0.000 0.000 0.208 197 L C 2.651 179.516 176.870 -0.010 0.000 1.077 197 L CA 1.371 56.203 54.840 -0.014 0.000 0.747 197 L CB -0.530 41.519 42.059 -0.015 0.000 0.896 197 L HN 0.250 nan 8.230 nan 0.000 0.432 198 K N -0.026 120.370 120.400 -0.006 0.000 2.097 198 K HA -0.218 4.102 4.320 0.000 0.000 0.206 198 K C 2.078 178.675 176.600 -0.005 0.000 1.049 198 K CA 1.387 57.671 56.287 -0.004 0.000 0.933 198 K CB 0.064 32.563 32.500 -0.002 0.000 0.717 198 K HN 0.400 nan 8.250 nan 0.000 0.442 199 Q N -0.004 119.793 119.800 -0.005 0.000 2.083 199 Q HA -0.105 4.235 4.340 0.000 0.000 0.198 199 Q C 2.128 178.124 176.000 -0.007 0.000 0.969 199 Q CA 1.684 57.484 55.803 -0.005 0.000 0.838 199 Q CB 0.092 28.827 28.738 -0.005 0.000 0.900 199 Q HN 0.362 nan 8.270 nan 0.000 0.436 200 V N -2.652 117.257 119.914 -0.010 0.000 3.052 200 V HA 0.103 4.223 4.120 0.000 0.000 0.254 200 V C 1.082 177.170 176.094 -0.010 0.000 1.100 200 V CA 0.251 62.544 62.300 -0.011 0.000 1.112 200 V CB -0.330 31.483 31.823 -0.016 0.000 0.738 200 V HN 0.142 nan 8.190 nan 0.000 0.469 201 M N 1.736 121.331 119.600 -0.009 0.000 2.239 201 M HA 0.235 4.715 4.480 0.000 0.000 0.348 201 M C 0.630 176.927 176.300 -0.005 0.000 1.239 201 M CA 0.269 55.564 55.300 -0.007 0.000 1.114 201 M CB 0.480 33.077 32.600 -0.007 0.000 1.641 201 M HN 0.310 nan 8.290 nan 0.000 0.453 206 K N 1.992 122.392 120.400 -0.001 0.000 2.338 206 K HA 0.249 4.569 4.320 0.000 0.000 0.290 206 K C 0.191 176.791 176.600 0.000 0.000 1.069 206 K CA -0.289 55.997 56.287 -0.000 0.000 0.941 206 K CB 0.248 32.748 32.500 0.000 0.000 1.023 206 K HN 0.572 nan 8.250 nan 0.000 0.477 207 L N 5.271 126.494 121.223 -0.000 0.000 2.578 207 L HA -0.055 4.285 4.340 0.000 0.000 0.279 207 L C -0.474 176.398 176.870 0.003 0.000 1.227 207 L CA 0.688 55.528 54.840 0.001 0.000 0.900 207 L CB 0.242 42.301 42.059 -0.000 0.000 1.144 207 L HN 0.868 nan 8.230 nan 0.000 0.496 208 D N 3.133 123.536 120.400 0.004 0.000 2.664 208 D HA 0.127 4.767 4.640 0.000 0.000 0.292 208 D C -1.099 175.206 176.300 0.009 0.000 1.214 208 D CA -0.707 53.297 54.000 0.006 0.000 0.932 208 D CB 0.555 41.358 40.800 0.005 0.000 1.420 208 D HN 0.504 nan 8.370 nan 0.000 0.471 209 E N 0.857 121.064 120.200 0.011 0.000 1.858 209 E HA 0.394 4.744 4.350 0.000 0.000 0.278 209 E C 0.198 176.806 176.600 0.014 0.000 1.172 209 E CA -0.065 56.345 56.400 0.016 0.000 1.127 209 E CB -1.115 28.596 29.700 0.018 0.000 1.084 209 E HN 0.835 nan 8.360 nan 0.000 0.455 210 A N 2.450 125.271 122.820 0.001 0.000 2.949 210 A HA -0.254 4.066 4.320 0.000 0.000 0.630 210 A C -0.121 177.461 177.584 -0.004 0.000 1.930 210 A CA 1.281 53.316 52.037 -0.004 0.000 2.224 210 A CB -0.514 18.483 19.000 -0.004 0.000 1.806 210 A HN 0.843 nan 8.150 nan 0.000 0.605 211 Q N 0.115 119.905 119.800 -0.016 0.000 2.315 211 Q HA 0.747 5.087 4.340 0.000 0.000 0.273 211 Q C -1.388 174.566 176.000 -0.076 0.000 1.053 211 Q CA -0.780 55.007 55.803 -0.026 0.000 0.817 211 Q CB 1.357 30.087 28.738 -0.014 0.000 1.326 211 Q HN 0.855 nan 8.270 nan 0.000 0.423 212 L N 1.775 122.918 121.223 -0.132 0.000 2.313 212 L HA 0.788 5.128 4.340 0.000 0.000 0.268 212 L C -0.426 176.079 176.870 -0.608 0.000 1.010 212 L CA -0.571 54.067 54.840 -0.337 0.000 0.814 212 L CB 2.131 43.973 42.059 -0.361 0.000 1.304 212 L HN 0.924 nan 8.230 nan 0.000 0.441 213 S N -0.082 115.140 115.700 -0.797 0.000 2.615 213 S HA 0.730 5.200 4.470 0.000 0.000 0.268 213 S C -0.988 173.242 174.600 -0.617 0.000 1.146 213 S CA -0.753 56.967 58.200 -0.800 0.000 0.818 213 S CB 1.498 64.422 63.200 -0.459 0.000 1.111 213 S HN 1.038 nan 8.310 nan 0.000 0.465 214 C N 0.826 119.867 119.300 -0.432 0.000 3.320 214 C HA 0.897 5.357 4.460 0.000 0.000 0.335 214 C C -1.661 173.289 174.990 -0.067 0.000 1.430 214 C CA -0.689 58.239 59.018 -0.150 0.000 1.271 214 C CB 0.803 28.535 27.740 -0.015 0.000 1.609 214 C HN 1.370 nan 8.230 nan 0.000 0.457 215 I N 2.928 123.551 120.570 0.089 0.000 2.571 215 I HA 0.671 4.841 4.170 0.000 0.000 0.289 215 I C -0.580 175.676 176.117 0.231 0.000 1.115 215 I CA 0.295 61.720 61.300 0.209 0.000 1.045 215 I CB 1.944 40.161 38.000 0.361 0.000 1.238 215 I HN 1.221 nan 8.210 nan 0.000 0.424 216 T N 2.972 117.659 114.554 0.223 0.000 2.907 216 T HA 0.380 4.730 4.350 0.000 0.000 0.292 216 T C 0.847 175.668 174.700 0.202 0.000 1.043 216 T CA -0.763 61.495 62.100 0.263 0.000 1.003 216 T CB 2.500 71.434 68.868 0.109 0.000 1.084 216 T HN 0.769 nan 8.240 nan 0.000 0.483 217 K N 0.660 121.112 120.400 0.088 0.000 2.074 217 K HA -0.241 4.079 4.320 0.000 0.000 0.209 217 K C 2.078 178.644 176.600 -0.058 0.000 1.048 217 K CA 1.733 57.861 56.287 -0.266 0.000 0.926 217 K CB -0.098 32.051 32.500 -0.584 0.000 0.713 217 K HN 0.766 nan 8.250 nan 0.000 0.444 218 Q N 0.111 119.914 119.800 0.005 0.000 2.020 218 Q HA -0.145 4.195 4.340 0.000 0.000 0.198 218 Q C 0.422 176.444 176.000 0.036 0.000 0.974 218 Q CA 2.171 57.985 55.803 0.018 0.000 0.829 218 Q CB 0.224 28.976 28.738 0.022 0.000 0.894 218 Q HN 0.418 nan 8.270 nan 0.000 0.433 219 D N -0.973 119.458 120.400 0.052 0.000 2.398 219 D HA 0.250 4.890 4.640 0.000 0.000 0.210 219 D C 0.388 176.742 176.300 0.089 0.000 1.094 219 D CA 0.571 54.605 54.000 0.056 0.000 0.839 219 D CB 0.966 41.788 40.800 0.037 0.000 0.963 219 D HN 0.484 nan 8.370 nan 0.000 0.506 220 G N 1.401 110.274 108.800 0.122 0.000 2.562 220 G HA2 -0.308 3.652 3.960 0.000 0.000 0.250 220 G HA3 -0.308 3.652 3.960 0.000 0.000 0.250 220 G C -0.409 174.618 174.900 0.212 0.000 1.269 220 G CA -0.504 44.709 45.100 0.188 0.000 0.919 220 G HN 0.276 nan 8.290 nan 0.000 0.574 221 F N 2.360 122.371 119.950 0.102 0.000 2.438 221 F HA 0.668 5.195 4.527 0.000 0.000 0.356 221 F C 0.355 176.203 175.800 0.081 0.000 1.099 221 F CA -0.262 57.788 58.000 0.084 0.000 1.185 221 F CB 0.732 39.767 39.000 0.059 0.000 1.115 221 F HN 0.351 nan 8.300 nan 0.000 0.526 222 K N 7.791 127.814 120.400 -0.628 0.000 2.464 222 K HA 0.451 4.771 4.320 0.000 0.000 0.253 222 K C -1.075 175.189 176.600 -0.559 0.000 0.933 222 K CA -0.582 55.465 56.287 -0.399 0.000 0.801 222 K CB 2.572 35.025 32.500 -0.078 0.000 1.271 222 K HN 0.644 nan 8.250 nan 0.000 0.430 223 I N 3.384 123.777 120.570 -0.295 0.000 2.312 223 I HA 0.249 4.419 4.170 0.000 0.000 0.290 223 I C 0.085 176.248 176.117 0.077 0.000 1.008 223 I CA -0.834 60.362 61.300 -0.172 0.000 1.226 223 I CB 0.529 38.501 38.000 -0.047 0.000 1.371 223 I HN 0.380 nan 8.210 nan 0.000 0.468 224 Y N 5.109 125.335 120.300 -0.123 0.000 2.620 224 Y HA -0.030 4.520 4.550 0.000 0.000 0.330 224 Y C 0.968 176.839 175.900 -0.050 0.000 1.186 224 Y CA -1.156 56.897 58.100 -0.079 0.000 1.467 224 Y CB 0.482 38.902 38.460 -0.067 0.000 1.262 224 Y HN 0.569 nan 8.280 nan 0.000 0.550 225 D N 2.219 122.682 120.400 0.104 0.000 2.344 225 D HA -0.017 4.623 4.640 0.000 0.000 0.244 225 D C 0.122 176.454 176.300 0.053 0.000 1.134 225 D CA -0.350 53.682 54.000 0.055 0.000 0.930 225 D CB 0.741 41.554 40.800 0.022 0.000 1.175 225 D HN 0.641 nan 8.370 nan 0.000 0.437 226 N N 0.463 119.186 118.700 0.038 0.000 2.069 226 N HA -0.259 4.481 4.740 0.000 0.000 0.196 226 N C 1.156 176.680 175.510 0.023 0.000 1.024 226 N CA 1.639 54.708 53.050 0.031 0.000 0.869 226 N CB -0.067 38.432 38.487 0.021 0.000 1.035 226 N HN 0.494 nan 8.380 nan 0.000 0.434 227 E N 0.990 121.196 120.200 0.010 0.000 2.058 227 E HA -0.188 4.162 4.350 0.000 0.000 0.194 227 E C 1.810 178.405 176.600 -0.009 0.000 0.997 227 E CA 1.045 57.444 56.400 -0.001 0.000 0.801 227 E CB -0.081 29.613 29.700 -0.009 0.000 0.746 227 E HN 0.315 nan 8.360 nan 0.000 0.450 228 K N -0.110 120.279 120.400 -0.019 0.000 2.097 228 K HA -0.128 4.192 4.320 0.000 0.000 0.206 228 K C 1.848 178.444 176.600 -0.007 0.000 1.049 228 K CA 1.703 57.957 56.287 -0.055 0.000 0.933 228 K CB -0.090 32.329 32.500 -0.135 0.000 0.717 228 K HN 0.092 nan 8.250 nan 0.000 0.442 229 T N 0.580 115.168 114.554 0.057 0.000 2.812 229 T HA -0.022 4.328 4.350 0.000 0.000 0.264 229 T C 1.839 176.565 174.700 0.044 0.000 1.042 229 T CA 1.018 63.172 62.100 0.091 0.000 1.140 229 T CB -0.227 68.703 68.868 0.104 0.000 0.870 229 T HN 0.399 nan 8.240 nan 0.000 0.445 230 A N 1.955 124.791 122.820 0.026 0.000 1.917 230 A HA -0.221 4.099 4.320 0.000 0.000 0.219 230 A C 2.175 179.764 177.584 0.008 0.000 1.182 230 A CA 1.892 53.938 52.037 0.014 0.000 0.633 230 A CB -0.594 18.411 19.000 0.008 0.000 0.819 230 A HN 0.610 nan 8.150 nan 0.000 0.448 231 E N -0.277 119.923 120.200 0.001 0.000 2.051 231 E HA -0.132 4.218 4.350 0.000 0.000 0.192 231 E C 1.967 178.567 176.600 -0.001 0.000 0.991 231 E CA 1.122 57.519 56.400 -0.006 0.000 0.799 231 E CB -0.323 29.366 29.700 -0.019 0.000 0.748 231 E HN 0.623 nan 8.360 nan 0.000 0.449 232 L N 1.114 122.342 121.223 0.009 0.000 2.131 232 L HA -0.101 4.240 4.340 0.000 0.000 0.210 232 L C 1.613 178.494 176.870 0.018 0.000 1.092 232 L CA 0.464 55.315 54.840 0.019 0.000 0.759 232 L CB -0.275 41.814 42.059 0.050 0.000 0.903 232 L HN 0.100 nan 8.230 nan 0.000 0.435 236 E N 1.468 121.667 120.200 -0.001 0.000 2.150 236 E HA -0.123 4.227 4.350 0.000 0.000 0.193 236 E C 1.786 178.386 176.600 -0.001 0.000 0.985 236 E CA 0.935 57.334 56.400 -0.002 0.000 0.814 236 E CB 0.183 29.881 29.700 -0.003 0.000 0.752 236 E HN 0.370 nan 8.360 nan 0.000 0.466 237 L N 1.096 122.321 121.223 0.002 0.000 2.072 237 L HA -0.133 4.207 4.340 0.000 0.000 0.205 237 L C 2.446 179.316 176.870 0.001 0.000 1.079 237 L CA 1.584 56.425 54.840 0.002 0.000 0.752 237 L CB -0.480 41.583 42.059 0.006 0.000 0.906 237 L HN 0.116 nan 8.230 nan 0.000 0.436 238 K N 0.126 120.526 120.400 0.001 0.000 2.103 238 K HA -0.234 4.086 4.320 0.000 0.000 0.207 238 K C 1.803 178.402 176.600 -0.002 0.000 1.048 238 K CA 1.793 58.080 56.287 -0.000 0.000 0.930 238 K CB 0.027 32.527 32.500 -0.000 0.000 0.716 238 K HN 0.425 nan 8.250 nan 0.000 0.444 239 E N 0.247 120.446 120.200 -0.002 0.000 2.072 239 E HA -0.145 4.205 4.350 0.000 0.000 0.191 239 E C 1.909 178.506 176.600 -0.004 0.000 0.985 239 E CA 1.189 57.587 56.400 -0.003 0.000 0.801 239 E CB 0.142 29.840 29.700 -0.004 0.000 0.750 239 E HN 0.258 nan 8.360 nan 0.000 0.452 240 K N 0.657 121.054 120.400 -0.004 0.000 2.211 240 K HA -0.110 4.210 4.320 0.000 0.000 0.203 240 K C 1.934 178.532 176.600 -0.004 0.000 1.050 240 K CA 0.834 57.118 56.287 -0.005 0.000 0.945 240 K CB 0.056 32.552 32.500 -0.006 0.000 0.732 240 K HN 0.183 nan 8.250 nan 0.000 0.451 241 E N 0.731 120.929 120.200 -0.003 0.000 2.051 241 E HA -0.091 4.259 4.350 0.000 0.000 0.189 241 E C 1.960 178.558 176.600 -0.003 0.000 0.979 241 E CA 0.812 57.210 56.400 -0.003 0.000 0.803 241 E CB -0.032 29.667 29.700 -0.002 0.000 0.761 241 E HN 0.254 nan 8.360 nan 0.000 0.451 242 A N 1.287 124.105 122.820 -0.003 0.000 2.216 242 A HA 0.049 4.369 4.320 0.000 0.000 0.214 242 A C 2.156 179.738 177.584 -0.003 0.000 1.160 242 A CA 1.094 53.129 52.037 -0.003 0.000 0.725 242 A CB -0.311 18.687 19.000 -0.003 0.000 0.784 242 A HN 0.233 nan 8.150 nan 0.000 0.472 243 A N -1.588 121.229 122.820 -0.004 0.000 2.235 243 A HA 0.339 4.660 4.320 0.000 0.000 0.208 243 A C 0.700 178.281 177.584 -0.005 0.000 1.172 243 A CA 0.801 52.835 52.037 -0.005 0.000 0.786 243 A CB 0.018 19.015 19.000 -0.005 0.000 0.804 243 A HN 0.390 nan 8.150 nan 0.000 0.479 244 E N 0.000 120.198 120.200 -0.004 0.000 2.725 244 E HA 0.000 4.350 4.350 0.000 0.000 0.291 244 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 244 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440