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 2yzo_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDVVMAPCSP VECRTAVVID VLRATSTIVT ALSNGASGVI PVKTIEEALE DATA SEQUENCE KKKEGVLICG ERNAQKPKGF NLGNSPLEYR KEKISGKTIV LTTTNGTQVI DATA SEQUENCE EKIRSEEIIA ASFLNLSAVV EYLKSKEDIL LVCAGTNGRF SLEDFLLAGA DATA SEQUENCE IVKRLKRNDL GDGAHAAERY FESVENTREE IKKHSSHAKR LISLGFENDI DATA SEQUENCE EFCTTEDLFK TVPALVNGVF ILK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.103 176.094 0.015 0.000 1.182 2 V CA 0.000 62.303 62.300 0.005 0.000 1.235 2 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 3 D N 1.464 121.873 120.400 0.016 0.000 2.610 3 D HA 0.839 5.482 4.640 0.005 0.000 0.271 3 D C -1.590 174.726 176.300 0.027 0.000 1.174 3 D CA -0.273 53.745 54.000 0.031 0.000 0.949 3 D CB 2.681 43.503 40.800 0.037 0.000 1.430 3 D HN 0.378 nan 8.370 nan 0.000 0.467 4 V N 0.830 120.775 119.914 0.052 0.000 2.709 4 V HA 0.648 4.771 4.120 0.005 0.000 0.308 4 V C -0.645 175.501 176.094 0.086 0.000 1.062 4 V CA -0.863 61.473 62.300 0.060 0.000 0.901 4 V CB 1.868 33.736 31.823 0.075 0.000 1.003 4 V HN 0.407 nan 8.190 nan 0.000 0.425 5 V N 5.815 125.762 119.914 0.055 0.000 2.789 5 V HA 0.747 4.870 4.120 0.005 0.000 0.311 5 V C -0.849 175.246 176.094 0.001 0.000 1.073 5 V CA -0.714 61.609 62.300 0.039 0.000 0.921 5 V CB 2.020 33.856 31.823 0.022 0.000 1.009 5 V HN 0.926 nan 8.190 nan 0.000 0.426 6 M N 7.044 126.621 119.600 -0.037 0.000 2.066 6 M HA 0.789 5.272 4.480 0.005 0.000 0.340 6 M C 0.246 176.489 176.300 -0.094 0.000 1.053 6 M CA 0.543 55.758 55.300 -0.141 0.000 0.983 6 M CB 0.326 32.728 32.600 -0.330 0.000 1.520 6 M HN 1.933 nan 8.290 nan 0.000 0.428 7 A N 5.573 128.343 122.820 -0.084 0.000 2.251 7 A HA -0.076 4.247 4.320 0.005 0.000 0.283 7 A C -2.294 175.273 177.584 -0.029 0.000 1.415 7 A CA 0.140 52.145 52.037 -0.054 0.000 0.742 7 A CB -2.162 16.803 19.000 -0.058 0.000 1.151 7 A HN 0.653 nan 8.150 nan 0.000 0.354 8 P HA 0.240 nan 4.420 nan 0.000 0.268 8 P C 0.937 178.234 177.300 -0.005 0.000 1.205 8 P CA -0.115 62.981 63.100 -0.007 0.000 0.771 8 P CB 0.956 32.654 31.700 -0.003 0.000 0.858 9 C N 1.186 120.485 119.300 -0.001 0.000 2.507 9 C HA 0.048 4.511 4.460 0.005 0.000 0.280 9 C C 1.616 176.606 174.990 -0.000 0.000 1.345 9 C CA 0.798 59.816 59.018 -0.001 0.000 1.736 9 C CB -0.760 26.981 27.740 0.002 0.000 2.060 9 C HN 0.733 nan 8.230 nan 0.000 0.498 10 S N 1.135 116.836 115.700 0.001 0.000 2.648 10 S HA 0.588 5.061 4.470 0.005 0.000 0.305 10 S C -3.105 171.495 174.600 0.001 0.000 1.094 10 S CA -1.130 57.070 58.200 0.001 0.000 0.983 10 S CB 0.889 64.090 63.200 0.002 0.000 1.101 10 S HN 0.162 nan 8.310 nan 0.000 0.514 11 P HA 0.134 nan 4.420 nan 0.000 0.261 11 P C -0.255 177.045 177.300 0.001 0.000 1.183 11 P CA -0.081 63.018 63.100 -0.001 0.000 0.761 11 P CB 0.189 31.887 31.700 -0.003 0.000 0.785 12 V N 0.988 120.903 119.914 0.001 0.000 2.398 12 V HA 0.497 4.620 4.120 0.005 0.000 0.286 12 V C 0.039 176.134 176.094 0.002 0.000 1.026 12 V CA -0.821 61.481 62.300 0.003 0.000 0.868 12 V CB 1.687 33.514 31.823 0.006 0.000 0.982 12 V HN 0.381 nan 8.190 nan 0.000 0.443 13 E N 2.563 122.765 120.200 0.003 0.000 2.214 13 E HA 0.735 5.088 4.350 0.005 0.000 0.274 13 E C -0.959 175.643 176.600 0.004 0.000 0.977 13 E CA -0.478 55.923 56.400 0.002 0.000 0.827 13 E CB 2.009 31.709 29.700 0.001 0.000 1.130 13 E HN 0.951 nan 8.360 nan 0.000 0.394 14 C N 1.946 121.248 119.300 0.003 0.000 3.268 14 C HA 0.140 4.603 4.460 0.005 0.000 0.374 14 C C 1.223 176.216 174.990 0.005 0.000 1.126 14 C CA -0.594 58.427 59.018 0.005 0.000 1.162 14 C CB 1.225 28.970 27.740 0.008 0.000 1.503 14 C HN 1.099 nan 8.230 nan 0.000 0.538 15 R N 1.435 121.937 120.500 0.004 0.000 2.105 15 R HA -0.011 4.332 4.340 0.005 0.000 0.239 15 R C 0.264 176.572 176.300 0.013 0.000 1.135 15 R CA 1.948 58.050 56.100 0.004 0.000 0.967 15 R CB 0.038 30.338 30.300 -0.001 0.000 0.861 15 R HN 0.818 nan 8.270 nan 0.000 0.442 16 T N -0.095 114.471 114.554 0.020 0.000 2.881 16 T HA 0.670 5.023 4.350 0.005 0.000 0.290 16 T C -1.345 173.377 174.700 0.038 0.000 1.000 16 T CA -0.544 61.581 62.100 0.041 0.000 0.978 16 T CB 1.828 70.726 68.868 0.050 0.000 0.997 16 T HN 0.315 nan 8.240 nan 0.000 0.443 17 A N 2.348 125.193 122.820 0.043 0.000 2.413 17 A HA 0.884 5.207 4.320 0.005 0.000 0.307 17 A C -1.002 176.604 177.584 0.037 0.000 1.087 17 A CA -0.721 51.334 52.037 0.031 0.000 0.750 17 A CB 1.454 20.466 19.000 0.021 0.000 1.296 17 A HN 0.661 nan 8.150 nan 0.000 0.423 18 V N 2.213 122.140 119.914 0.021 0.000 2.409 18 V HA 0.350 4.473 4.120 0.005 0.000 0.290 18 V C -0.341 175.752 176.094 -0.001 0.000 1.017 18 V CA -0.559 61.745 62.300 0.007 0.000 0.841 18 V CB 1.340 33.154 31.823 -0.015 0.000 1.003 18 V HN 0.663 nan 8.190 nan 0.000 0.426 19 V N 6.601 126.524 119.914 0.016 0.000 2.498 19 V HA 0.467 4.590 4.120 0.005 0.000 0.279 19 V C -0.023 176.048 176.094 -0.038 0.000 1.048 19 V CA -0.159 62.148 62.300 0.012 0.000 0.967 19 V CB 1.345 33.215 31.823 0.078 0.000 0.988 19 V HN 0.673 nan 8.190 nan 0.000 0.473 20 I N 4.184 124.725 120.570 -0.048 0.000 2.447 20 I HA 0.474 4.647 4.170 0.005 0.000 0.287 20 I C -0.769 175.312 176.117 -0.059 0.000 1.023 20 I CA -0.110 61.146 61.300 -0.073 0.000 1.083 20 I CB 1.946 39.895 38.000 -0.084 0.000 1.245 20 I HN 0.548 nan 8.210 nan 0.000 0.434 21 D N 5.758 126.122 120.400 -0.060 0.000 2.823 21 D HA 0.161 4.804 4.640 0.005 0.000 0.255 21 D C 0.571 176.862 176.300 -0.015 0.000 1.257 21 D CA -0.158 53.818 54.000 -0.040 0.000 0.803 21 D CB 1.168 41.936 40.800 -0.053 0.000 1.384 21 D HN 0.188 nan 8.370 nan 0.000 0.541 22 V N 1.070 120.997 119.914 0.020 0.000 2.255 22 V HA -0.128 3.995 4.120 0.005 0.000 0.247 22 V C 1.679 177.846 176.094 0.122 0.000 1.051 22 V CA 1.100 63.449 62.300 0.081 0.000 1.018 22 V CB -0.280 31.648 31.823 0.174 0.000 0.641 22 V HN 0.509 nan 8.190 nan 0.000 0.445 23 L N 1.568 122.882 121.223 0.151 0.000 2.415 23 L HA 0.190 4.533 4.340 0.005 0.000 0.269 23 L C 1.233 178.187 176.870 0.141 0.000 1.244 23 L CA 0.384 55.334 54.840 0.182 0.000 1.113 23 L CB -0.672 41.562 42.059 0.291 0.000 1.352 23 L HN 0.432 nan 8.230 nan 0.000 0.433 24 R N 0.362 120.913 120.500 0.085 0.000 1.175 24 R HA -0.280 4.063 4.340 0.005 0.000 0.012 24 R C 1.715 177.999 176.300 -0.027 0.000 0.961 24 R CA 1.067 57.186 56.100 0.031 0.000 1.989 24 R CB -1.692 28.612 30.300 0.006 0.000 0.117 24 R HN 0.528 nan 8.270 nan 0.000 0.732 25 A N 1.149 123.943 122.820 -0.043 0.000 1.881 25 A HA -0.297 4.026 4.320 0.005 0.000 0.219 25 A C 2.296 179.782 177.584 -0.164 0.000 1.215 25 A CA 3.779 55.759 52.037 -0.095 0.000 0.648 25 A CB -1.321 17.635 19.000 -0.074 0.000 0.832 25 A HN 0.803 nan 8.150 nan 0.000 0.455 26 T N -3.581 110.883 114.554 -0.149 0.000 2.951 26 T HA -0.014 4.339 4.350 0.005 0.000 0.268 26 T C 1.936 176.536 174.700 -0.166 0.000 1.073 26 T CA 1.516 63.488 62.100 -0.213 0.000 1.134 26 T CB -0.365 68.395 68.868 -0.179 0.000 0.884 26 T HN 0.285 nan 8.240 nan 0.000 0.479 27 S N 1.367 117.021 115.700 -0.077 0.000 2.383 27 S HA -0.074 4.399 4.470 0.005 0.000 0.227 27 S C 2.290 176.868 174.600 -0.038 0.000 1.026 27 S CA 1.496 59.696 58.200 -0.000 0.000 0.981 27 S CB -0.764 62.491 63.200 0.092 0.000 0.818 27 S HN 0.647 nan 8.310 nan 0.000 0.472 28 T N 2.558 117.029 114.554 -0.138 0.000 2.737 28 T HA 0.047 4.400 4.350 0.005 0.000 0.265 28 T C 1.737 176.186 174.700 -0.420 0.000 1.038 28 T CA 1.017 62.916 62.100 -0.335 0.000 1.144 28 T CB -0.365 68.261 68.868 -0.402 0.000 0.866 28 T HN 0.297 nan 8.240 nan 0.000 0.434 29 I N 0.780 121.131 120.570 -0.366 0.000 2.163 29 I HA -0.170 4.002 4.170 0.005 0.000 0.243 29 I C 2.468 178.392 176.117 -0.322 0.000 1.085 29 I CA 0.993 62.054 61.300 -0.399 0.000 1.347 29 I CB -0.472 37.158 38.000 -0.617 0.000 1.044 29 I HN 0.088 nan 8.210 nan 0.000 0.408 30 V N 0.483 120.238 119.914 -0.266 0.000 2.295 30 V HA -0.291 3.832 4.120 0.005 0.000 0.246 30 V C 2.502 178.402 176.094 -0.325 0.000 1.049 30 V CA 2.537 64.705 62.300 -0.220 0.000 1.024 30 V CB -0.980 30.786 31.823 -0.095 0.000 0.648 30 V HN 0.482 nan 8.190 nan 0.000 0.447 31 T N 0.363 114.777 114.554 -0.232 0.000 2.708 31 T HA -0.148 4.205 4.350 0.005 0.000 0.266 31 T C 2.091 176.624 174.700 -0.280 0.000 1.037 31 T CA 1.608 63.544 62.100 -0.273 0.000 1.146 31 T CB -0.485 68.468 68.868 0.141 0.000 0.865 31 T HN 0.567 nan 8.240 nan 0.000 0.435 32 A N 1.366 124.048 122.820 -0.231 0.000 1.865 32 A HA -0.040 4.282 4.320 0.005 0.000 0.217 32 A C 2.327 179.842 177.584 -0.114 0.000 1.191 32 A CA 1.409 53.379 52.037 -0.111 0.000 0.623 32 A CB -0.949 17.953 19.000 -0.164 0.000 0.826 32 A HN 0.475 nan 8.150 nan 0.000 0.444 33 L N -0.602 120.520 121.223 -0.167 0.000 2.093 33 L HA -0.116 4.227 4.340 0.005 0.000 0.208 33 L C 2.741 179.507 176.870 -0.174 0.000 1.085 33 L CA 1.293 56.053 54.840 -0.133 0.000 0.755 33 L CB -0.361 41.628 42.059 -0.117 0.000 0.904 33 L HN 0.306 nan 8.230 nan 0.000 0.435 34 S N -0.058 115.446 115.700 -0.326 0.000 2.423 34 S HA -0.074 4.399 4.470 0.005 0.000 0.231 34 S C 1.311 175.758 174.600 -0.256 0.000 1.014 34 S CA 0.897 58.852 58.200 -0.408 0.000 0.965 34 S CB -0.184 62.371 63.200 -1.074 0.000 0.785 34 S HN 0.430 nan 8.310 nan 0.000 0.495 35 N N 0.227 118.805 118.700 -0.202 0.000 2.251 35 N HA 0.245 4.988 4.740 0.005 0.000 0.217 35 N C 1.050 176.548 175.510 -0.020 0.000 1.124 35 N CA 0.659 53.672 53.050 -0.061 0.000 0.843 35 N CB 0.916 39.398 38.487 -0.007 0.000 1.024 35 N HN 0.484 nan 8.380 nan 0.000 0.501 36 G N -0.260 108.521 108.800 -0.032 0.000 2.253 36 G HA2 -0.214 3.749 3.960 0.005 0.000 0.209 36 G HA3 -0.214 3.749 3.960 0.005 0.000 0.209 36 G C 0.352 175.250 174.900 -0.003 0.000 0.997 36 G CA -0.103 44.991 45.100 -0.010 0.000 0.640 36 G HN 0.558 nan 8.290 nan 0.000 0.496 37 A N 0.790 123.610 122.820 0.001 0.000 2.561 37 A HA 0.580 4.903 4.320 0.005 0.000 0.234 37 A C 1.636 179.223 177.584 0.005 0.000 1.055 37 A CA 1.445 53.490 52.037 0.015 0.000 0.756 37 A CB 0.291 19.308 19.000 0.029 0.000 0.986 37 A HN 1.029 nan 8.150 nan 0.000 0.505 38 S N 0.715 116.422 115.700 0.011 0.000 2.428 38 S HA 0.329 4.802 4.470 0.005 0.000 0.230 38 S C 0.955 175.564 174.600 0.014 0.000 1.014 38 S CA 0.937 59.142 58.200 0.009 0.000 0.957 38 S CB -0.133 63.072 63.200 0.008 0.000 0.784 38 S HN 1.644 nan 8.310 nan 0.000 0.499 39 G N -0.242 108.572 108.800 0.024 0.000 2.368 39 G HA2 0.453 4.416 3.960 0.005 0.000 0.293 39 G HA3 0.453 4.416 3.960 0.005 0.000 0.293 39 G C -2.063 172.871 174.900 0.057 0.000 1.467 39 G CA -0.699 44.426 45.100 0.041 0.000 0.804 39 G HN 0.046 nan 8.290 nan 0.000 0.535 40 V N 0.982 120.957 119.914 0.102 0.000 2.443 40 V HA 0.466 4.589 4.120 0.005 0.000 0.293 40 V C -0.169 176.024 176.094 0.164 0.000 1.021 40 V CA -0.492 61.876 62.300 0.113 0.000 0.848 40 V CB 1.369 33.236 31.823 0.073 0.000 0.998 40 V HN 0.633 nan 8.190 nan 0.000 0.424 41 I N 6.994 127.623 120.570 0.099 0.000 2.297 41 I HA 0.354 4.527 4.170 0.005 0.000 0.291 41 I C -2.438 173.731 176.117 0.087 0.000 1.033 41 I CA -1.886 59.458 61.300 0.074 0.000 1.253 41 I CB 1.879 39.896 38.000 0.029 0.000 1.396 41 I HN 0.371 nan 8.210 nan 0.000 0.476 42 P HA 0.192 nan 4.420 nan 0.000 0.276 42 P C -0.821 176.514 177.300 0.059 0.000 1.235 42 P CA -0.090 63.074 63.100 0.106 0.000 0.772 42 P CB 1.039 32.824 31.700 0.142 0.000 0.871 43 V N 4.177 124.127 119.914 0.060 0.000 2.735 43 V HA 0.244 4.367 4.120 0.005 0.000 0.310 43 V C 1.421 177.548 176.094 0.056 0.000 1.061 43 V CA -0.531 61.797 62.300 0.047 0.000 0.913 43 V CB 2.163 34.010 31.823 0.040 0.000 1.005 43 V HN 0.505 nan 8.190 nan 0.000 0.428 44 K N 2.054 122.480 120.400 0.044 0.000 1.973 44 K HA -0.038 4.285 4.320 0.005 0.000 0.210 44 K C 0.932 177.565 176.600 0.055 0.000 1.045 44 K CA 1.721 58.033 56.287 0.043 0.000 0.937 44 K CB 0.002 32.519 32.500 0.029 0.000 0.721 44 K HN 0.873 nan 8.250 nan 0.000 0.438 45 T N -2.165 112.423 114.554 0.057 0.000 2.934 45 T HA 0.276 4.629 4.350 0.005 0.000 0.283 45 T C 1.402 176.169 174.700 0.111 0.000 1.005 45 T CA -0.748 61.394 62.100 0.070 0.000 1.041 45 T CB 1.163 70.062 68.868 0.052 0.000 1.042 45 T HN 0.160 nan 8.240 nan 0.000 0.505 46 I N 0.655 121.310 120.570 0.141 0.000 2.394 46 I HA -0.118 4.055 4.170 0.005 0.000 0.251 46 I C 2.369 178.596 176.117 0.182 0.000 1.136 46 I CA 1.164 62.616 61.300 0.253 0.000 1.425 46 I CB -0.331 37.796 38.000 0.212 0.000 1.079 46 I HN 0.701 nan 8.210 nan 0.000 0.425 47 E N 1.113 121.377 120.200 0.107 0.000 2.031 47 E HA -0.222 4.131 4.350 0.005 0.000 0.193 47 E C 1.996 178.624 176.600 0.046 0.000 0.994 47 E CA 1.283 57.725 56.400 0.070 0.000 0.800 47 E CB -0.265 29.465 29.700 0.049 0.000 0.752 47 E HN 0.463 nan 8.360 nan 0.000 0.447 48 E N 0.599 120.824 120.200 0.042 0.000 2.058 48 E HA -0.237 4.116 4.350 0.005 0.000 0.194 48 E C 2.118 178.719 176.600 0.002 0.000 0.997 48 E CA 1.125 57.538 56.400 0.021 0.000 0.801 48 E CB -0.290 29.425 29.700 0.025 0.000 0.746 48 E HN 0.284 nan 8.360 nan 0.000 0.450 49 A N 1.502 124.326 122.820 0.007 0.000 1.873 49 A HA -0.211 4.112 4.320 0.005 0.000 0.218 49 A C 2.251 179.755 177.584 -0.133 0.000 1.193 49 A CA 1.393 53.388 52.037 -0.070 0.000 0.629 49 A CB -0.857 18.091 19.000 -0.088 0.000 0.826 49 A HN 0.163 nan 8.150 nan 0.000 0.447 50 L N -0.644 120.522 121.223 -0.095 0.000 2.131 50 L HA -0.201 4.142 4.340 0.005 0.000 0.210 50 L C 2.354 179.190 176.870 -0.055 0.000 1.092 50 L CA 1.484 56.270 54.840 -0.089 0.000 0.759 50 L CB -0.614 41.444 42.059 -0.002 0.000 0.903 50 L HN 0.515 nan 8.230 nan 0.000 0.435 51 E N 0.066 120.247 120.200 -0.032 0.000 2.418 51 E HA -0.146 4.207 4.350 0.005 0.000 0.197 51 E C 1.448 178.029 176.600 -0.030 0.000 1.026 51 E CA 0.516 56.903 56.400 -0.022 0.000 0.862 51 E CB 0.102 29.796 29.700 -0.009 0.000 0.799 51 E HN 0.456 nan 8.360 nan 0.000 0.518 52 K N 0.896 121.269 120.400 -0.046 0.000 2.404 52 K HA 0.060 4.383 4.320 0.005 0.000 0.194 52 K C 0.608 177.177 176.600 -0.052 0.000 1.023 52 K CA -0.131 56.130 56.287 -0.044 0.000 1.094 52 K CB 0.355 32.828 32.500 -0.044 0.000 0.841 52 K HN -0.149 nan 8.250 nan 0.000 0.523 53 K N 3.075 123.438 120.400 -0.061 0.000 2.448 53 K HA -0.022 4.301 4.320 0.005 0.000 0.278 53 K C -0.293 176.283 176.600 -0.039 0.000 1.009 53 K CA 0.945 57.196 56.287 -0.061 0.000 0.995 53 K CB 0.375 32.837 32.500 -0.063 0.000 0.917 53 K HN 0.283 nan 8.250 nan 0.000 0.481 54 K N 0.949 121.328 120.400 -0.036 0.000 2.999 54 K HA 0.111 4.434 4.320 0.005 0.000 0.295 54 K C -1.190 175.397 176.600 -0.023 0.000 1.082 54 K CA -0.968 55.304 56.287 -0.025 0.000 0.816 54 K CB 0.183 32.670 32.500 -0.021 0.000 1.492 54 K HN 0.431 nan 8.250 nan 0.000 0.362 55 E N 0.001 120.191 120.200 -0.017 0.000 2.415 55 E HA 0.196 4.549 4.350 0.005 0.000 0.263 55 E C 0.663 177.254 176.600 -0.014 0.000 0.995 55 E CA 1.644 58.035 56.400 -0.015 0.000 0.915 55 E CB 0.038 29.732 29.700 -0.011 0.000 0.951 55 E HN 0.843 nan 8.360 nan 0.000 0.449 56 G N 2.630 111.422 108.800 -0.013 0.000 2.176 56 G HA2 -0.241 3.722 3.960 0.005 0.000 0.253 56 G HA3 -0.241 3.722 3.960 0.005 0.000 0.253 56 G C -0.140 174.752 174.900 -0.012 0.000 0.979 56 G CA 0.161 45.254 45.100 -0.011 0.000 0.641 56 G HN 0.504 nan 8.290 nan 0.000 0.530 57 V N 1.253 121.156 119.914 -0.019 0.000 2.540 57 V HA 0.708 4.831 4.120 0.005 0.000 0.302 57 V C 0.277 176.349 176.094 -0.038 0.000 1.035 57 V CA -0.828 61.457 62.300 -0.024 0.000 0.873 57 V CB 1.951 33.756 31.823 -0.030 0.000 0.992 57 V HN 0.282 nan 8.190 nan 0.000 0.428 58 L N 5.079 126.281 121.223 -0.035 0.000 2.322 58 L HA 0.580 4.923 4.340 0.005 0.000 0.281 58 L C -0.817 176.002 176.870 -0.085 0.000 1.014 58 L CA -0.741 54.068 54.840 -0.052 0.000 0.815 58 L CB 1.898 43.938 42.059 -0.032 0.000 1.247 58 L HN 0.395 nan 8.230 nan 0.000 0.421 59 I N 2.345 122.816 120.570 -0.165 0.000 2.312 59 I HA 0.306 4.479 4.170 0.005 0.000 0.291 59 I C -0.012 175.939 176.117 -0.276 0.000 1.031 59 I CA -0.136 60.957 61.300 -0.344 0.000 1.293 59 I CB 0.670 38.311 38.000 -0.599 0.000 1.403 59 I HN 0.605 nan 8.210 nan 0.000 0.484 60 C N 3.691 122.934 119.300 -0.094 0.000 3.044 60 C HA 1.019 5.482 4.460 0.005 0.000 0.315 60 C C 0.648 175.889 174.990 0.419 0.000 1.320 60 C CA -0.367 58.785 59.018 0.224 0.000 1.582 60 C CB 1.498 29.389 27.740 0.250 0.000 2.039 60 C HN 1.078 nan 8.230 nan 0.000 0.466 61 G N 1.124 110.183 108.800 0.433 0.000 2.320 61 G HA2 0.516 4.479 3.960 0.005 0.000 0.274 61 G HA3 0.516 4.479 3.960 0.005 0.000 0.274 61 G C -1.874 173.106 174.900 0.132 0.000 1.324 61 G CA 0.173 45.454 45.100 0.300 0.000 0.957 61 G HN 1.131 nan 8.290 nan 0.000 0.481 62 E N -1.179 119.044 120.200 0.039 0.000 2.423 62 E HA 0.857 5.210 4.350 0.005 0.000 0.280 62 E C -1.108 175.455 176.600 -0.062 0.000 1.030 62 E CA -1.090 55.283 56.400 -0.046 0.000 0.812 62 E CB 1.564 31.253 29.700 -0.018 0.000 1.313 62 E HN 0.535 nan 8.360 nan 0.000 0.456 63 R N 1.054 121.512 120.500 -0.071 0.000 2.515 63 R HA 0.409 4.752 4.340 0.005 0.000 0.278 63 R C -0.884 175.407 176.300 -0.016 0.000 1.107 63 R CA -0.734 55.337 56.100 -0.048 0.000 0.945 63 R CB 0.682 30.932 30.300 -0.083 0.000 1.219 63 R HN 0.908 nan 8.270 nan 0.000 0.434 64 N N 1.835 120.544 118.700 0.014 0.000 2.714 64 N HA -0.326 4.417 4.740 0.005 0.000 0.250 64 N C 0.327 175.880 175.510 0.071 0.000 1.117 64 N CA 0.951 54.026 53.050 0.043 0.000 0.719 64 N CB -0.573 37.933 38.487 0.032 0.000 1.081 64 N HN 0.904 nan 8.380 nan 0.000 0.557 65 A N -2.499 120.356 122.820 0.058 0.000 3.383 65 A HA -0.333 3.990 4.320 0.005 0.000 0.264 65 A C 0.305 177.912 177.584 0.040 0.000 1.154 65 A CA 1.798 53.859 52.037 0.039 0.000 1.179 65 A CB -1.265 17.789 19.000 0.090 0.000 1.133 65 A HN 0.579 nan 8.150 nan 0.000 0.933 66 Q N -0.595 119.244 119.800 0.065 0.000 2.301 66 Q HA 0.539 4.882 4.340 0.005 0.000 0.267 66 Q C -0.149 175.848 176.000 -0.005 0.000 1.035 66 Q CA -0.701 55.156 55.803 0.090 0.000 0.856 66 Q CB 1.535 30.328 28.738 0.092 0.000 1.337 66 Q HN 0.412 nan 8.270 nan 0.000 0.450 67 K N 2.522 122.930 120.400 0.015 0.000 2.412 67 K HA 0.164 4.486 4.320 0.005 0.000 0.284 67 K C -2.318 174.181 176.600 -0.170 0.000 1.046 67 K CA -1.166 55.088 56.287 -0.055 0.000 0.999 67 K CB 0.263 32.788 32.500 0.042 0.000 0.941 67 K HN 0.241 nan 8.250 nan 0.000 0.474 68 P HA -0.001 nan 4.420 nan 0.000 0.274 68 P C -1.238 175.906 177.300 -0.260 0.000 1.237 68 P CA -0.415 62.380 63.100 -0.508 0.000 0.793 68 P CB 0.553 31.641 31.700 -1.020 0.000 0.977 69 K N 1.283 121.626 120.400 -0.094 0.000 2.489 69 K HA 0.200 4.523 4.320 0.005 0.000 0.278 69 K C 0.965 177.672 176.600 0.179 0.000 1.000 69 K CA 0.866 57.176 56.287 0.038 0.000 1.012 69 K CB -0.716 31.800 32.500 0.027 0.000 0.903 69 K HN 0.743 nan 8.250 nan 0.000 0.485 70 G N 3.045 111.959 108.800 0.190 0.000 2.176 70 G HA2 -0.244 3.718 3.960 0.005 0.000 0.253 70 G HA3 -0.244 3.718 3.960 0.005 0.000 0.253 70 G C -0.332 174.743 174.900 0.291 0.000 0.979 70 G CA -0.054 45.175 45.100 0.214 0.000 0.641 70 G HN 0.485 nan 8.290 nan 0.000 0.530 71 F N 1.177 121.132 119.950 0.009 0.000 2.379 71 F HA 0.510 5.040 4.527 0.005 0.000 0.332 71 F C 1.499 177.297 175.800 -0.004 0.000 1.096 71 F CA -1.166 56.838 58.000 0.008 0.000 1.105 71 F CB 0.885 39.895 39.000 0.017 0.000 1.189 71 F HN -0.112 nan 8.300 nan 0.000 0.515 72 N N 1.433 120.187 118.700 0.089 0.000 2.173 72 N HA 0.060 4.802 4.740 0.005 0.000 0.184 72 N C -0.048 175.470 175.510 0.014 0.000 1.025 72 N CA 1.040 54.104 53.050 0.023 0.000 0.852 72 N CB 0.286 38.751 38.487 -0.038 0.000 0.998 72 N HN 0.328 nan 8.380 nan 0.000 0.427 73 L N -0.878 120.362 121.223 0.028 0.000 2.350 73 L HA 0.515 4.858 4.340 0.005 0.000 0.260 73 L C 0.874 177.810 176.870 0.110 0.000 1.015 73 L CA -0.929 53.889 54.840 -0.038 0.000 0.821 73 L CB 2.183 44.047 42.059 -0.325 0.000 1.370 73 L HN -0.009 nan 8.230 nan 0.000 0.416 74 G N -0.411 108.443 108.800 0.090 0.000 2.829 74 G HA2 0.031 3.994 3.960 0.005 0.000 0.173 74 G HA3 0.031 3.994 3.960 0.005 0.000 0.173 74 G C 0.013 175.029 174.900 0.193 0.000 1.476 74 G CA -0.024 45.155 45.100 0.131 0.000 1.072 74 G HN 0.597 nan 8.290 nan 0.000 0.577 75 N N -0.910 117.852 118.700 0.103 0.000 2.338 75 N HA 0.143 4.886 4.740 0.005 0.000 0.251 75 N C -0.285 175.246 175.510 0.036 0.000 1.199 75 N CA -0.266 52.843 53.050 0.098 0.000 0.879 75 N CB 0.471 38.962 38.487 0.007 0.000 1.159 75 N HN 0.256 nan 8.380 nan 0.000 0.514 76 S N 0.437 116.193 115.700 0.093 0.000 2.430 76 S HA 0.375 4.848 4.470 0.005 0.000 0.289 76 S C -1.613 173.112 174.600 0.208 0.000 1.143 76 S CA -1.482 56.753 58.200 0.058 0.000 1.067 76 S CB 1.034 64.288 63.200 0.090 0.000 0.964 76 S HN 0.073 nan 8.310 nan 0.000 0.485 77 P HA -0.118 nan 4.420 nan 0.000 0.217 77 P C 1.142 178.490 177.300 0.080 0.000 1.148 77 P CA 1.134 64.326 63.100 0.152 0.000 0.834 77 P CB 0.036 31.901 31.700 0.275 0.000 0.783 78 L N -0.764 120.389 121.223 -0.116 0.000 2.353 78 L HA -0.144 4.199 4.340 0.005 0.000 0.220 78 L C 1.987 178.826 176.870 -0.052 0.000 1.133 78 L CA 1.281 55.991 54.840 -0.216 0.000 0.798 78 L CB -0.825 41.106 42.059 -0.214 0.000 0.922 78 L HN 0.115 nan 8.230 nan 0.000 0.445 79 E N -0.759 119.460 120.200 0.032 0.000 2.299 79 E HA -0.102 4.251 4.350 0.005 0.000 0.193 79 E C 0.234 176.715 176.600 -0.198 0.000 0.998 79 E CA 0.365 56.705 56.400 -0.100 0.000 0.851 79 E CB 0.098 29.681 29.700 -0.195 0.000 0.795 79 E HN 0.470 nan 8.360 nan 0.000 0.492 80 Y N 1.839 122.119 120.300 -0.033 0.000 2.971 80 Y HA 0.119 4.672 4.550 0.005 0.000 0.384 80 Y C 0.190 176.080 175.900 -0.017 0.000 1.166 80 Y CA -0.368 57.719 58.100 -0.022 0.000 1.973 80 Y CB -0.431 38.017 38.460 -0.020 0.000 2.082 80 Y HN -0.245 nan 8.280 nan 0.000 0.420 81 R N 0.877 121.398 120.500 0.035 0.000 2.490 81 R HA 0.068 4.410 4.340 0.005 0.000 0.280 81 R C 1.643 177.964 176.300 0.036 0.000 1.077 81 R CA -0.408 55.715 56.100 0.038 0.000 1.065 81 R CB 0.869 31.173 30.300 0.006 0.000 1.003 81 R HN 0.403 nan 8.270 nan 0.000 0.470 82 K N 2.254 122.682 120.400 0.047 0.000 2.034 82 K HA -0.248 4.075 4.320 0.005 0.000 0.214 82 K C 0.909 177.522 176.600 0.020 0.000 1.051 82 K CA 2.376 58.684 56.287 0.036 0.000 0.931 82 K CB 0.117 32.643 32.500 0.043 0.000 0.715 82 K HN 0.630 nan 8.250 nan 0.000 0.446 83 E N -0.007 120.203 120.200 0.017 0.000 2.505 83 E HA -0.076 4.277 4.350 0.005 0.000 0.197 83 E C 0.952 177.550 176.600 -0.004 0.000 1.111 83 E CA 0.769 57.173 56.400 0.007 0.000 0.887 83 E CB 0.411 30.116 29.700 0.008 0.000 0.913 83 E HN 0.159 nan 8.360 nan 0.000 0.517 84 K N -0.237 120.158 120.400 -0.010 0.000 2.511 84 K HA 0.368 4.691 4.320 0.005 0.000 0.209 84 K C 1.198 177.779 176.600 -0.031 0.000 1.301 84 K CA 0.636 56.905 56.287 -0.030 0.000 0.967 84 K CB 0.635 33.102 32.500 -0.055 0.000 1.109 84 K HN 0.350 nan 8.250 nan 0.000 0.561 85 I N -3.574 116.991 120.570 -0.008 0.000 4.442 85 I HA 0.352 4.525 4.170 0.005 0.000 0.331 85 I C 0.185 176.313 176.117 0.018 0.000 1.364 85 I CA -0.496 60.808 61.300 0.008 0.000 1.207 85 I CB 0.979 39.008 38.000 0.049 0.000 1.298 85 I HN -0.167 nan 8.210 nan 0.000 0.463 86 S N 2.175 117.883 115.700 0.013 0.000 2.575 86 S HA 0.308 4.781 4.470 0.005 0.000 0.295 86 S C 1.515 176.120 174.600 0.008 0.000 1.267 86 S CA 1.311 59.518 58.200 0.011 0.000 1.074 86 S CB -0.187 63.020 63.200 0.011 0.000 0.829 86 S HN 1.099 nan 8.310 nan 0.000 0.497 87 G N 4.034 112.838 108.800 0.008 0.000 2.184 87 G HA2 -0.243 3.720 3.960 0.005 0.000 0.264 87 G HA3 -0.243 3.720 3.960 0.005 0.000 0.264 87 G C -0.019 174.884 174.900 0.006 0.000 0.975 87 G CA 0.621 45.725 45.100 0.005 0.000 0.642 87 G HN 0.727 nan 8.290 nan 0.000 0.536 88 K N 0.565 120.970 120.400 0.009 0.000 2.110 88 K HA 0.550 4.873 4.320 0.005 0.000 0.263 88 K C -0.089 176.520 176.600 0.016 0.000 0.975 88 K CA -0.387 55.905 56.287 0.008 0.000 0.895 88 K CB 1.202 33.706 32.500 0.006 0.000 1.060 88 K HN 0.056 nan 8.250 nan 0.000 0.448 89 T N 2.930 117.491 114.554 0.011 0.000 2.817 89 T HA 0.271 4.624 4.350 0.005 0.000 0.293 89 T C 0.076 174.790 174.700 0.024 0.000 0.964 89 T CA -0.466 61.644 62.100 0.016 0.000 1.085 89 T CB 0.287 69.159 68.868 0.006 0.000 0.921 89 T HN 0.226 nan 8.240 nan 0.000 0.502 90 I N 4.156 124.752 120.570 0.044 0.000 2.321 90 I HA 0.279 4.451 4.170 0.005 0.000 0.291 90 I C 0.077 176.224 176.117 0.049 0.000 0.998 90 I CA -0.733 60.608 61.300 0.067 0.000 1.227 90 I CB 1.239 39.311 38.000 0.121 0.000 1.368 90 I HN 0.297 nan 8.210 nan 0.000 0.466 91 V N 7.691 127.618 119.914 0.022 0.000 2.364 91 V HA 0.301 4.424 4.120 0.005 0.000 0.272 91 V C -0.150 175.964 176.094 0.033 0.000 1.036 91 V CA -0.589 61.713 62.300 0.004 0.000 0.880 91 V CB 1.747 33.535 31.823 -0.058 0.000 0.991 91 V HN 0.439 nan 8.190 nan 0.000 0.460 92 L N 5.373 126.636 121.223 0.066 0.000 2.325 92 L HA 0.723 5.066 4.340 0.005 0.000 0.281 92 L C -0.104 176.832 176.870 0.109 0.000 1.004 92 L CA 0.384 55.284 54.840 0.100 0.000 0.823 92 L CB 2.060 44.163 42.059 0.073 0.000 1.236 92 L HN 0.656 nan 8.230 nan 0.000 0.415 93 T N 3.333 117.984 114.554 0.161 0.000 2.847 93 T HA 0.713 5.066 4.350 0.005 0.000 0.291 93 T C -0.422 174.358 174.700 0.133 0.000 0.998 93 T CA -0.029 62.163 62.100 0.152 0.000 0.967 93 T CB 0.483 69.471 68.868 0.200 0.000 0.954 93 T HN 0.834 nan 8.240 nan 0.000 0.441 94 T N 1.700 116.301 114.554 0.078 0.000 2.942 94 T HA 0.398 4.750 4.350 0.005 0.000 0.289 94 T C 1.584 176.301 174.700 0.028 0.000 1.044 94 T CA -0.568 61.559 62.100 0.044 0.000 1.023 94 T CB 1.005 69.885 68.868 0.020 0.000 1.123 94 T HN 0.396 nan 8.240 nan 0.000 0.512 95 T N 1.728 116.287 114.554 0.009 0.000 2.649 95 T HA -0.154 4.199 4.350 0.005 0.000 0.268 95 T C 1.100 175.801 174.700 0.001 0.000 1.036 95 T CA 1.858 63.959 62.100 0.002 0.000 1.157 95 T CB -0.343 68.519 68.868 -0.010 0.000 0.861 95 T HN 0.725 nan 8.240 nan 0.000 0.445 96 N N -0.547 118.150 118.700 -0.006 0.000 2.184 96 N HA 0.212 4.955 4.740 0.005 0.000 0.234 96 N C 1.599 177.111 175.510 0.003 0.000 1.282 96 N CA 0.406 53.453 53.050 -0.005 0.000 0.877 96 N CB 0.494 38.969 38.487 -0.020 0.000 1.184 96 N HN 0.380 nan 8.380 nan 0.000 0.510 97 G N 2.062 110.870 108.800 0.013 0.000 2.721 97 G HA2 -0.384 3.579 3.960 0.005 0.000 0.218 97 G HA3 -0.384 3.579 3.960 0.005 0.000 0.218 97 G C 1.594 176.515 174.900 0.037 0.000 1.265 97 G CA 2.426 47.543 45.100 0.028 0.000 0.796 97 G HN 0.397 nan 8.290 nan 0.000 0.620 98 T N -1.402 113.174 114.554 0.037 0.000 2.803 98 T HA -0.142 4.211 4.350 0.005 0.000 0.269 98 T C 2.280 176.990 174.700 0.017 0.000 1.052 98 T CA 1.906 64.024 62.100 0.030 0.000 1.136 98 T CB -0.298 68.585 68.868 0.025 0.000 0.864 98 T HN 0.287 nan 8.240 nan 0.000 0.467 99 Q N 0.996 120.804 119.800 0.013 0.000 2.061 99 Q HA -0.009 4.334 4.340 0.005 0.000 0.204 99 Q C 2.612 178.614 176.000 0.003 0.000 0.984 99 Q CA 1.599 57.405 55.803 0.006 0.000 0.846 99 Q CB -1.030 27.709 28.738 0.001 0.000 0.902 99 Q HN 0.539 nan 8.270 nan 0.000 0.421 100 V N 0.239 120.156 119.914 0.004 0.000 2.323 100 V HA -0.187 3.936 4.120 0.005 0.000 0.244 100 V C 2.038 178.139 176.094 0.011 0.000 1.041 100 V CA 1.116 63.417 62.300 0.003 0.000 1.025 100 V CB -0.546 31.276 31.823 -0.002 0.000 0.656 100 V HN 0.312 nan 8.190 nan 0.000 0.451 101 I N 0.520 121.105 120.570 0.024 0.000 2.194 101 I HA -0.254 3.919 4.170 0.005 0.000 0.246 101 I C 2.507 178.625 176.117 0.001 0.000 1.093 101 I CA 1.677 62.991 61.300 0.025 0.000 1.355 101 I CB -1.344 36.678 38.000 0.037 0.000 1.046 101 I HN 0.480 nan 8.210 nan 0.000 0.413 102 E N 0.585 120.785 120.200 -0.000 0.000 2.267 102 E HA -0.198 4.155 4.350 0.005 0.000 0.197 102 E C 1.710 178.306 176.600 -0.007 0.000 0.998 102 E CA 0.686 57.082 56.400 -0.007 0.000 0.830 102 E CB 0.034 29.732 29.700 -0.004 0.000 0.751 102 E HN 0.395 nan 8.360 nan 0.000 0.491 103 K N 0.273 120.671 120.400 -0.003 0.000 2.459 103 K HA 0.079 4.402 4.320 0.005 0.000 0.193 103 K C 0.637 177.235 176.600 -0.003 0.000 1.030 103 K CA 0.310 56.595 56.287 -0.003 0.000 1.026 103 K CB 0.265 32.764 32.500 -0.002 0.000 0.809 103 K HN 0.197 nan 8.250 nan 0.000 0.504 104 I N 2.273 122.840 120.570 -0.004 0.000 2.281 104 I HA 0.115 4.288 4.170 0.005 0.000 0.293 104 I C 0.344 176.455 176.117 -0.010 0.000 1.085 104 I CA -0.585 60.712 61.300 -0.004 0.000 1.257 104 I CB 0.360 38.360 38.000 -0.001 0.000 1.430 104 I HN -0.272 nan 8.210 nan 0.000 0.489 105 R N 4.565 125.060 120.500 -0.007 0.000 3.235 105 R HA 0.309 4.652 4.340 0.005 0.000 0.232 105 R C -0.632 175.663 176.300 -0.008 0.000 1.475 105 R CA 0.017 56.112 56.100 -0.009 0.000 1.405 105 R CB 0.206 30.502 30.300 -0.006 0.000 1.266 105 R HN 0.592 nan 8.270 nan 0.000 0.650 106 S N 0.567 116.260 115.700 -0.011 0.000 2.546 106 S HA 0.240 4.713 4.470 0.005 0.000 0.274 106 S C 0.274 174.867 174.600 -0.013 0.000 1.121 106 S CA -0.703 57.493 58.200 -0.007 0.000 0.887 106 S CB 1.431 64.632 63.200 0.001 0.000 1.094 106 S HN 0.625 nan 8.310 nan 0.000 0.474 107 E N 1.357 121.552 120.200 -0.007 0.000 2.299 107 E HA 0.048 4.401 4.350 0.005 0.000 0.193 107 E C 0.067 176.666 176.600 -0.002 0.000 0.998 107 E CA 0.385 56.780 56.400 -0.010 0.000 0.851 107 E CB 0.290 29.987 29.700 -0.006 0.000 0.795 107 E HN 0.624 nan 8.360 nan 0.000 0.492 108 E N 1.245 121.454 120.200 0.015 0.000 2.141 108 E HA 0.308 4.661 4.350 0.005 0.000 0.259 108 E C -1.234 175.392 176.600 0.043 0.000 0.883 108 E CA -0.207 56.219 56.400 0.044 0.000 0.744 108 E CB 0.686 30.431 29.700 0.076 0.000 1.150 108 E HN 0.002 nan 8.360 nan 0.000 0.420 109 I N 7.104 127.687 120.570 0.021 0.000 2.447 109 I HA 0.389 4.562 4.170 0.005 0.000 0.287 109 I C -0.120 176.022 176.117 0.043 0.000 1.023 109 I CA -0.881 60.432 61.300 0.021 0.000 1.083 109 I CB 1.324 39.309 38.000 -0.024 0.000 1.245 109 I HN 0.501 nan 8.210 nan 0.000 0.434 110 I N 2.565 123.165 120.570 0.050 0.000 2.797 110 I HA 0.945 5.118 4.170 0.005 0.000 0.307 110 I C -0.310 175.840 176.117 0.055 0.000 1.033 110 I CA -0.814 60.495 61.300 0.015 0.000 1.071 110 I CB 2.134 40.028 38.000 -0.176 0.000 1.255 110 I HN 0.516 nan 8.210 nan 0.000 0.445 111 A N 3.083 125.906 122.820 0.004 0.000 2.292 111 A HA 0.896 5.219 4.320 0.005 0.000 0.319 111 A C -0.302 177.202 177.584 -0.134 0.000 1.206 111 A CA -0.422 51.553 52.037 -0.103 0.000 0.835 111 A CB 0.924 19.728 19.000 -0.327 0.000 1.164 111 A HN 1.130 nan 8.150 nan 0.000 0.505 112 A N 1.427 124.169 122.820 -0.131 0.000 2.401 112 A HA 0.901 5.224 4.320 0.005 0.000 0.310 112 A C -0.147 177.341 177.584 -0.159 0.000 1.075 112 A CA -0.070 51.883 52.037 -0.141 0.000 0.746 112 A CB 1.609 20.523 19.000 -0.142 0.000 1.277 112 A HN 1.802 nan 8.150 nan 0.000 0.425 113 S N -0.042 115.562 115.700 -0.160 0.000 2.656 113 S HA 0.614 5.087 4.470 0.005 0.000 0.273 113 S C -0.130 174.356 174.600 -0.190 0.000 1.168 113 S CA -0.428 57.678 58.200 -0.157 0.000 0.817 113 S CB 0.380 63.552 63.200 -0.046 0.000 1.146 113 S HN 0.545 nan 8.310 nan 0.000 0.475 114 F N 1.336 121.257 119.950 -0.049 0.000 2.216 114 F HA 0.091 4.620 4.527 0.003 0.000 0.300 114 F C 2.039 177.786 175.800 -0.089 0.000 1.085 114 F CA 1.065 59.029 58.000 -0.059 0.000 1.326 114 F CB -0.421 38.547 39.000 -0.053 0.000 1.027 114 F HN 0.428 nan 8.300 nan 0.000 0.497 115 L N 0.268 121.521 121.223 0.051 0.000 2.129 115 L HA -0.243 4.099 4.340 0.005 0.000 0.212 115 L C 1.293 178.174 176.870 0.019 0.000 1.087 115 L CA 1.594 56.410 54.840 -0.040 0.000 0.757 115 L CB -0.569 41.497 42.059 0.013 0.000 0.896 115 L HN 0.312 nan 8.230 nan 0.000 0.434 116 N N -1.065 117.654 118.700 0.031 0.000 2.433 116 N HA 0.007 4.750 4.740 0.005 0.000 0.270 116 N C 1.085 176.585 175.510 -0.017 0.000 1.354 116 N CA -0.293 52.776 53.050 0.032 0.000 0.889 116 N CB 0.059 38.574 38.487 0.047 0.000 1.285 116 N HN 0.051 nan 8.380 nan 0.000 0.503 117 L N 1.300 122.504 121.223 -0.032 0.000 1.978 117 L HA -0.126 4.217 4.340 0.005 0.000 0.218 117 L C 1.885 178.733 176.870 -0.037 0.000 1.075 117 L CA 2.017 56.821 54.840 -0.061 0.000 0.767 117 L CB -1.103 40.931 42.059 -0.040 0.000 0.890 117 L HN 0.208 nan 8.230 nan 0.000 0.434 118 S N -0.314 115.379 115.700 -0.011 0.000 2.382 118 S HA -0.134 4.338 4.470 0.005 0.000 0.228 118 S C 2.065 176.672 174.600 0.011 0.000 1.027 118 S CA 1.054 59.253 58.200 -0.001 0.000 0.991 118 S CB -0.665 62.539 63.200 0.006 0.000 0.823 118 S HN 0.700 nan 8.310 nan 0.000 0.469 119 A N 1.061 123.891 122.820 0.016 0.000 1.902 119 A HA -0.049 4.274 4.320 0.005 0.000 0.217 119 A C 2.325 179.935 177.584 0.043 0.000 1.181 119 A CA 1.468 53.524 52.037 0.033 0.000 0.623 119 A CB -0.830 18.187 19.000 0.028 0.000 0.818 119 A HN 0.351 nan 8.150 nan 0.000 0.443 120 V N -0.457 119.460 119.914 0.006 0.000 2.358 120 V HA -0.207 3.916 4.120 0.005 0.000 0.246 120 V C 2.581 178.711 176.094 0.060 0.000 1.047 120 V CA 1.863 64.168 62.300 0.009 0.000 1.035 120 V CB -0.649 31.143 31.823 -0.051 0.000 0.658 120 V HN 0.375 nan 8.190 nan 0.000 0.452 121 V N 0.018 119.942 119.914 0.016 0.000 2.287 121 V HA -0.278 3.845 4.120 0.005 0.000 0.248 121 V C 2.559 178.675 176.094 0.036 0.000 1.053 121 V CA 2.340 64.645 62.300 0.009 0.000 1.027 121 V CB -0.612 31.199 31.823 -0.019 0.000 0.646 121 V HN 0.589 nan 8.190 nan 0.000 0.447 122 E N -0.468 119.762 120.200 0.050 0.000 2.110 122 E HA -0.252 4.101 4.350 0.005 0.000 0.193 122 E C 2.016 178.658 176.600 0.070 0.000 0.988 122 E CA 1.530 57.959 56.400 0.048 0.000 0.804 122 E CB -0.499 29.231 29.700 0.050 0.000 0.745 122 E HN 0.688 nan 8.360 nan 0.000 0.458 123 Y N 0.287 120.578 120.300 -0.015 0.000 2.181 123 Y HA -0.095 4.457 4.550 0.004 0.000 0.288 123 Y C 1.655 177.546 175.900 -0.015 0.000 1.146 123 Y CA 1.660 59.753 58.100 -0.012 0.000 1.164 123 Y CB 0.008 38.462 38.460 -0.010 0.000 0.982 123 Y HN 0.055 nan 8.280 nan 0.000 0.515 124 L N -0.016 121.265 121.223 0.096 0.000 2.554 124 L HA -0.091 4.252 4.340 0.005 0.000 0.226 124 L C 2.111 178.955 176.870 -0.043 0.000 1.137 124 L CA 0.256 55.105 54.840 0.016 0.000 0.863 124 L CB -0.372 41.726 42.059 0.064 0.000 0.985 124 L HN 0.025 nan 8.230 nan 0.000 0.451 125 K N 0.545 120.919 120.400 -0.043 0.000 2.160 125 K HA -0.120 4.203 4.320 0.005 0.000 0.206 125 K C 1.725 178.289 176.600 -0.061 0.000 1.047 125 K CA 1.567 57.828 56.287 -0.043 0.000 0.930 125 K CB -0.324 32.156 32.500 -0.033 0.000 0.720 125 K HN 0.401 nan 8.250 nan 0.000 0.450 126 S N 0.464 116.104 115.700 -0.099 0.000 2.537 126 S HA 0.226 4.699 4.470 0.005 0.000 0.246 126 S C -0.023 174.512 174.600 -0.108 0.000 1.036 126 S CA -0.619 57.522 58.200 -0.099 0.000 1.041 126 S CB 0.245 63.378 63.200 -0.112 0.000 0.799 126 S HN -0.139 nan 8.310 nan 0.000 0.456 127 K N 1.819 122.164 120.400 -0.092 0.000 2.274 127 K HA 0.425 4.748 4.320 0.005 0.000 0.262 127 K C 0.493 177.068 176.600 -0.042 0.000 0.961 127 K CA -0.380 55.863 56.287 -0.074 0.000 0.833 127 K CB 1.778 34.237 32.500 -0.067 0.000 1.102 127 K HN 0.300 nan 8.250 nan 0.000 0.436 128 E N 1.156 121.335 120.200 -0.035 0.000 1.992 128 E HA -0.181 4.172 4.350 0.005 0.000 0.202 128 E C -0.202 176.389 176.600 -0.014 0.000 1.007 128 E CA 1.334 57.720 56.400 -0.023 0.000 0.857 128 E CB 0.029 29.717 29.700 -0.020 0.000 0.796 128 E HN 0.453 nan 8.360 nan 0.000 0.486 129 D N -0.399 119.995 120.400 -0.010 0.000 2.210 129 D HA 0.332 4.975 4.640 0.005 0.000 0.249 129 D C -1.073 175.228 176.300 0.001 0.000 1.078 129 D CA -0.036 53.962 54.000 -0.003 0.000 0.875 129 D CB 0.640 41.439 40.800 -0.001 0.000 1.175 129 D HN 0.012 nan 8.370 nan 0.000 0.440 130 I N 3.240 123.812 120.570 0.004 0.000 2.569 130 I HA 0.306 4.479 4.170 0.005 0.000 0.290 130 I C -1.377 174.744 176.117 0.008 0.000 1.088 130 I CA -1.110 60.195 61.300 0.008 0.000 1.047 130 I CB 1.990 39.993 38.000 0.005 0.000 1.237 130 I HN 0.191 nan 8.210 nan 0.000 0.421 131 L N 7.359 128.588 121.223 0.010 0.000 2.376 131 L HA 0.565 4.908 4.340 0.005 0.000 0.275 131 L C -1.270 175.602 176.870 0.004 0.000 0.987 131 L CA -0.254 54.591 54.840 0.009 0.000 0.828 131 L CB 1.535 43.601 42.059 0.011 0.000 1.249 131 L HN 0.440 nan 8.230 nan 0.000 0.409 132 L N 6.135 127.356 121.223 -0.004 0.000 2.260 132 L HA 0.493 4.836 4.340 0.005 0.000 0.289 132 L C -0.547 176.318 176.870 -0.009 0.000 1.057 132 L CA -0.751 54.078 54.840 -0.017 0.000 0.811 132 L CB 1.361 43.396 42.059 -0.040 0.000 1.184 132 L HN 0.308 nan 8.230 nan 0.000 0.429 133 V N 2.817 122.725 119.914 -0.011 0.000 2.294 133 V HA 0.190 4.313 4.120 0.005 0.000 0.272 133 V C 0.111 176.190 176.094 -0.025 0.000 1.027 133 V CA -0.536 61.758 62.300 -0.011 0.000 0.823 133 V CB 1.137 32.959 31.823 -0.002 0.000 1.030 133 V HN 0.836 nan 8.190 nan 0.000 0.457 134 C N 4.001 123.280 119.300 -0.035 0.000 2.514 134 C HA 0.468 4.931 4.460 0.005 0.000 0.392 134 C C 1.938 176.885 174.990 -0.071 0.000 1.294 134 C CA 0.112 59.094 59.018 -0.059 0.000 1.957 134 C CB 0.539 28.231 27.740 -0.081 0.000 2.541 134 C HN 0.995 nan 8.230 nan 0.000 0.569 135 A N 2.945 125.725 122.820 -0.066 0.000 1.969 135 A HA 0.429 4.752 4.320 0.005 0.000 0.218 135 A C 1.352 178.885 177.584 -0.084 0.000 1.169 135 A CA 1.369 53.369 52.037 -0.063 0.000 0.635 135 A CB -1.014 17.953 19.000 -0.055 0.000 0.810 135 A HN 2.127 nan 8.150 nan 0.000 0.445 136 G N -2.546 106.187 108.800 -0.112 0.000 2.796 136 G HA2 -0.002 3.961 3.960 0.005 0.000 0.571 136 G HA3 -0.002 3.961 3.960 0.005 0.000 0.571 136 G C -0.301 174.532 174.900 -0.111 0.000 1.370 136 G CA -0.260 44.766 45.100 -0.122 0.000 0.856 136 G HN 0.836 nan 8.290 nan 0.000 0.538 137 T N 1.835 116.333 114.554 -0.094 0.000 2.934 137 T HA 0.544 4.897 4.350 0.005 0.000 0.328 137 T C 0.482 175.140 174.700 -0.070 0.000 1.068 137 T CA 0.098 62.123 62.100 -0.125 0.000 1.018 137 T CB 0.636 69.441 68.868 -0.105 0.000 1.009 137 T HN 1.080 nan 8.240 nan 0.000 0.471 138 N N 2.343 121.000 118.700 -0.072 0.000 2.727 138 N HA -0.248 4.495 4.740 0.005 0.000 0.249 138 N C 1.198 176.695 175.510 -0.022 0.000 1.048 138 N CA 1.435 54.463 53.050 -0.037 0.000 0.714 138 N CB -1.280 37.195 38.487 -0.020 0.000 0.959 138 N HN 1.261 nan 8.380 nan 0.000 0.544 139 G N -1.726 107.057 108.800 -0.028 0.000 2.199 139 G HA2 -0.349 3.614 3.960 0.005 0.000 0.254 139 G HA3 -0.349 3.614 3.960 0.005 0.000 0.254 139 G C 0.279 175.177 174.900 -0.005 0.000 0.982 139 G CA 0.626 45.716 45.100 -0.016 0.000 0.632 139 G HN 0.426 nan 8.290 nan 0.000 0.529 140 R N -0.571 119.930 120.500 0.001 0.000 2.607 140 R HA 0.625 4.967 4.340 0.005 0.000 0.261 140 R C 0.094 176.424 176.300 0.050 0.000 1.051 140 R CA -1.382 54.740 56.100 0.038 0.000 1.110 140 R CB -0.023 30.304 30.300 0.046 0.000 1.158 140 R HN 0.141 nan 8.270 nan 0.000 0.543 141 F N 0.528 120.434 119.950 -0.073 0.000 2.572 141 F HA -0.043 4.489 4.527 0.010 0.000 0.370 141 F C 0.794 176.554 175.800 -0.066 0.000 1.103 141 F CA 0.885 58.821 58.000 -0.106 0.000 1.286 141 F CB 0.670 39.568 39.000 -0.171 0.000 1.105 141 F HN 0.225 nan 8.300 nan 0.000 0.583 142 S N 7.129 122.711 115.700 -0.198 0.000 2.461 142 S HA 0.229 4.702 4.470 0.005 0.000 0.322 142 S C 0.725 175.370 174.600 0.076 0.000 1.063 142 S CA -0.927 57.261 58.200 -0.019 0.000 1.120 142 S CB 0.629 63.789 63.200 -0.066 0.000 0.968 142 S HN 0.803 nan 8.310 nan 0.000 0.467 143 L N 5.548 126.925 121.223 0.257 0.000 2.012 143 L HA -0.065 4.278 4.340 0.005 0.000 0.210 143 L C 2.767 179.860 176.870 0.372 0.000 1.073 143 L CA 2.287 57.327 54.840 0.335 0.000 0.748 143 L CB -0.610 41.621 42.059 0.286 0.000 0.891 143 L HN 0.878 nan 8.230 nan 0.000 0.431 144 E N -1.199 119.185 120.200 0.306 0.000 2.110 144 E HA -0.255 4.098 4.350 0.005 0.000 0.193 144 E C 1.473 178.257 176.600 0.307 0.000 0.988 144 E CA 1.653 58.260 56.400 0.344 0.000 0.804 144 E CB -0.705 29.175 29.700 0.301 0.000 0.745 144 E HN 0.521 nan 8.360 nan 0.000 0.458 145 D N 0.364 120.877 120.400 0.188 0.000 2.117 145 D HA -0.084 4.559 4.640 0.005 0.000 0.198 145 D C 1.707 178.091 176.300 0.140 0.000 0.982 145 D CA 0.714 54.769 54.000 0.092 0.000 0.828 145 D CB -0.601 40.202 40.800 0.005 0.000 0.967 145 D HN 0.158 nan 8.370 nan 0.000 0.464 146 F N 1.181 121.137 119.950 0.011 0.000 2.171 146 F HA -0.132 4.396 4.527 0.000 0.000 0.300 146 F C 2.060 178.016 175.800 0.259 0.000 1.090 146 F CA 0.610 58.655 58.000 0.075 0.000 1.293 146 F CB -0.290 38.776 39.000 0.109 0.000 1.013 146 F HN -0.100 nan 8.300 nan 0.000 0.486 147 L N -0.238 121.284 121.223 0.499 0.000 2.046 147 L HA -0.144 4.199 4.340 0.005 0.000 0.208 147 L C 2.200 179.218 176.870 0.246 0.000 1.077 147 L CA 1.586 56.732 54.840 0.509 0.000 0.747 147 L CB -1.275 41.166 42.059 0.636 0.000 0.896 147 L HN 0.249 nan 8.230 nan 0.000 0.432 148 L N -0.191 121.076 121.223 0.074 0.000 2.046 148 L HA -0.062 4.281 4.340 0.005 0.000 0.208 148 L C 2.505 179.200 176.870 -0.293 0.000 1.077 148 L CA 2.024 56.645 54.840 -0.363 0.000 0.747 148 L CB -1.124 40.537 42.059 -0.665 0.000 0.896 148 L HN 0.280 nan 8.230 nan 0.000 0.432 149 A N -0.501 122.205 122.820 -0.191 0.000 1.908 149 A HA -0.119 4.203 4.320 0.005 0.000 0.218 149 A C 2.353 179.775 177.584 -0.270 0.000 1.181 149 A CA 1.702 53.615 52.037 -0.206 0.000 0.627 149 A CB -1.617 17.285 19.000 -0.162 0.000 0.818 149 A HN 0.526 nan 8.150 nan 0.000 0.445 150 G N -0.669 107.952 108.800 -0.297 0.000 2.418 150 G HA2 0.013 3.976 3.960 0.005 0.000 0.217 150 G HA3 0.013 3.976 3.960 0.005 0.000 0.217 150 G C 1.741 176.293 174.900 -0.580 0.000 1.158 150 G CA 1.453 46.364 45.100 -0.315 0.000 0.771 150 G HN 0.820 nan 8.290 nan 0.000 0.545 151 A N 0.781 123.071 122.820 -0.883 0.000 1.902 151 A HA 0.023 4.346 4.320 0.005 0.000 0.217 151 A C 2.403 179.619 177.584 -0.613 0.000 1.181 151 A CA 1.318 52.575 52.037 -1.299 0.000 0.623 151 A CB -0.344 18.159 19.000 -0.827 0.000 0.818 151 A HN 0.388 nan 8.150 nan 0.000 0.443 152 I N -0.580 119.748 120.570 -0.403 0.000 2.179 152 I HA -0.211 3.962 4.170 0.005 0.000 0.242 152 I C 2.369 178.367 176.117 -0.198 0.000 1.088 152 I CA 1.175 62.325 61.300 -0.250 0.000 1.357 152 I CB -0.440 37.440 38.000 -0.200 0.000 1.051 152 I HN 0.150 nan 8.210 nan 0.000 0.409 153 V N 1.086 120.878 119.914 -0.202 0.000 2.332 153 V HA -0.323 3.800 4.120 0.005 0.000 0.248 153 V C 2.548 178.571 176.094 -0.119 0.000 1.055 153 V CA 2.077 64.297 62.300 -0.133 0.000 1.038 153 V CB -0.676 31.075 31.823 -0.120 0.000 0.651 153 V HN 0.365 nan 8.190 nan 0.000 0.450 154 K N 0.485 120.781 120.400 -0.174 0.000 2.032 154 K HA -0.171 4.152 4.320 0.005 0.000 0.209 154 K C 2.238 178.790 176.600 -0.079 0.000 1.048 154 K CA 1.666 57.887 56.287 -0.111 0.000 0.927 154 K CB -0.297 32.112 32.500 -0.151 0.000 0.712 154 K HN 0.304 nan 8.250 nan 0.000 0.441 155 R N 0.032 120.463 120.500 -0.115 0.000 2.189 155 R HA 0.009 4.352 4.340 0.005 0.000 0.218 155 R C 2.190 178.461 176.300 -0.048 0.000 1.074 155 R CA 0.910 56.968 56.100 -0.069 0.000 0.991 155 R CB -0.234 30.017 30.300 -0.081 0.000 0.883 155 R HN 0.268 nan 8.270 nan 0.000 0.457 156 L N 0.853 122.043 121.223 -0.055 0.000 2.275 156 L HA -0.074 4.269 4.340 0.005 0.000 0.215 156 L C 0.417 177.273 176.870 -0.024 0.000 1.119 156 L CA 0.670 55.488 54.840 -0.037 0.000 0.790 156 L CB -0.164 41.871 42.059 -0.039 0.000 0.919 156 L HN 0.065 nan 8.230 nan 0.000 0.443 157 K N 1.095 121.483 120.400 -0.021 0.000 3.150 157 K HA -0.143 4.180 4.320 0.005 0.000 0.267 157 K C -0.482 176.115 176.600 -0.005 0.000 1.028 157 K CA 0.664 56.946 56.287 -0.008 0.000 0.753 157 K CB -1.274 31.223 32.500 -0.006 0.000 1.288 157 K HN 0.270 nan 8.250 nan 0.000 0.473 158 R N 0.457 120.954 120.500 -0.004 0.000 2.674 158 R HA 0.265 4.608 4.340 0.005 0.000 0.266 158 R C 1.476 177.782 176.300 0.010 0.000 1.016 158 R CA -0.389 55.711 56.100 -0.000 0.000 1.062 158 R CB 0.655 30.953 30.300 -0.004 0.000 1.142 158 R HN 0.421 nan 8.270 nan 0.000 0.517 159 N N -1.127 117.579 118.700 0.009 0.000 2.397 159 N HA -0.103 4.640 4.740 0.005 0.000 0.190 159 N C -0.329 175.188 175.510 0.012 0.000 1.099 159 N CA -0.049 53.009 53.050 0.013 0.000 0.876 159 N CB 0.234 38.725 38.487 0.008 0.000 1.143 159 N HN 0.504 nan 8.380 nan 0.000 0.468 160 D N 1.504 121.908 120.400 0.007 0.000 2.608 160 D HA 0.089 4.732 4.640 0.005 0.000 0.224 160 D C -0.731 175.576 176.300 0.013 0.000 1.123 160 D CA -0.253 53.750 54.000 0.006 0.000 1.030 160 D CB -0.024 40.777 40.800 0.002 0.000 1.093 160 D HN 0.139 nan 8.370 nan 0.000 0.497 161 L N 1.128 122.364 121.223 0.023 0.000 2.295 161 L HA 0.529 4.872 4.340 0.005 0.000 0.285 161 L C 1.284 178.180 176.870 0.043 0.000 1.035 161 L CA -0.691 54.173 54.840 0.041 0.000 0.806 161 L CB 1.763 43.868 42.059 0.077 0.000 1.214 161 L HN 0.245 nan 8.230 nan 0.000 0.426 162 G N 0.746 109.575 108.800 0.048 0.000 2.621 162 G HA2 0.221 4.184 3.960 0.005 0.000 0.271 162 G HA3 0.221 4.184 3.960 0.005 0.000 0.271 162 G C 0.232 175.186 174.900 0.090 0.000 1.236 162 G CA -0.334 44.797 45.100 0.052 0.000 0.958 162 G HN 0.727 nan 8.290 nan 0.000 0.512 163 D N -0.104 120.351 120.400 0.092 0.000 2.116 163 D HA -0.112 4.531 4.640 0.005 0.000 0.193 163 D C 2.556 178.968 176.300 0.187 0.000 0.998 163 D CA 1.919 55.999 54.000 0.134 0.000 0.836 163 D CB -0.427 40.439 40.800 0.109 0.000 0.951 163 D HN 0.440 nan 8.370 nan 0.000 0.449 164 G N 0.304 109.205 108.800 0.167 0.000 2.418 164 G HA2 -0.168 3.795 3.960 0.005 0.000 0.217 164 G HA3 -0.168 3.795 3.960 0.005 0.000 0.217 164 G C 1.666 176.659 174.900 0.154 0.000 1.158 164 G CA 1.100 46.332 45.100 0.219 0.000 0.771 164 G HN 0.405 nan 8.290 nan 0.000 0.545 165 A N 0.330 123.206 122.820 0.093 0.000 1.898 165 A HA -0.058 4.265 4.320 0.005 0.000 0.216 165 A C 2.094 179.704 177.584 0.043 0.000 1.181 165 A CA 2.040 54.094 52.037 0.028 0.000 0.620 165 A CB -0.734 18.284 19.000 0.029 0.000 0.819 165 A HN 0.530 nan 8.150 nan 0.000 0.442 166 H N 0.023 119.112 119.070 0.032 0.000 2.321 166 H HA 0.061 4.619 4.556 0.003 0.000 0.300 166 H C 2.128 177.501 175.328 0.076 0.000 1.087 166 H CA 1.939 58.014 56.048 0.045 0.000 1.319 166 H CB -0.263 29.531 29.762 0.053 0.000 1.379 166 H HN 0.368 nan 8.280 nan 0.000 0.501 167 A N 0.645 123.520 122.820 0.092 0.000 1.930 167 A HA -0.015 4.308 4.320 0.005 0.000 0.217 167 A C 2.566 180.208 177.584 0.097 0.000 1.175 167 A CA 1.558 53.685 52.037 0.150 0.000 0.627 167 A CB -1.194 18.036 19.000 0.383 0.000 0.815 167 A HN 0.616 nan 8.150 nan 0.000 0.443 168 A N -0.328 122.372 122.820 -0.201 0.000 1.898 168 A HA -0.136 4.187 4.320 0.005 0.000 0.216 168 A C 2.026 179.473 177.584 -0.229 0.000 1.181 168 A CA 1.688 53.287 52.037 -0.730 0.000 0.620 168 A CB -0.488 17.977 19.000 -0.892 0.000 0.819 168 A HN 0.662 nan 8.150 nan 0.000 0.442 169 E N -0.572 119.539 120.200 -0.149 0.000 2.077 169 E HA -0.210 4.142 4.350 0.005 0.000 0.193 169 E C 2.185 178.784 176.600 -0.001 0.000 0.989 169 E CA 0.833 57.199 56.400 -0.058 0.000 0.800 169 E CB -0.063 29.599 29.700 -0.062 0.000 0.746 169 E HN 0.323 nan 8.360 nan 0.000 0.452 170 R N -0.140 120.306 120.500 -0.091 0.000 2.096 170 R HA -0.164 4.179 4.340 0.005 0.000 0.235 170 R C 2.275 178.610 176.300 0.058 0.000 1.127 170 R CA 1.291 57.357 56.100 -0.056 0.000 0.968 170 R CB -0.984 29.232 30.300 -0.139 0.000 0.861 170 R HN 0.403 nan 8.270 nan 0.000 0.440 171 Y N 0.661 120.983 120.300 0.036 0.000 2.145 171 Y HA -0.230 4.319 4.550 -0.002 0.000 0.286 171 Y C 2.116 178.079 175.900 0.105 0.000 1.145 171 Y CA 1.144 59.310 58.100 0.110 0.000 1.148 171 Y CB -0.852 37.764 38.460 0.260 0.000 0.981 171 Y HN -0.009 nan 8.280 nan 0.000 0.507 172 F N 1.660 121.413 119.950 -0.328 0.000 2.154 172 F HA -0.223 4.308 4.527 0.007 0.000 0.301 172 F C 2.059 177.705 175.800 -0.257 0.000 1.087 172 F CA 2.339 60.130 58.000 -0.349 0.000 1.274 172 F CB -0.469 38.431 39.000 -0.167 0.000 1.009 172 F HN 0.215 nan 8.300 nan 0.000 0.485 173 E N -0.565 119.539 120.200 -0.160 0.000 2.338 173 E HA -0.166 4.187 4.350 0.005 0.000 0.197 173 E C 2.180 178.637 176.600 -0.239 0.000 1.007 173 E CA 1.114 57.396 56.400 -0.196 0.000 0.849 173 E CB -0.287 29.384 29.700 -0.048 0.000 0.774 173 E HN 0.515 nan 8.360 nan 0.000 0.506 174 S N -0.033 115.518 115.700 -0.249 0.000 2.528 174 S HA 0.025 4.498 4.470 0.005 0.000 0.219 174 S C 0.883 175.339 174.600 -0.240 0.000 0.985 174 S CA -0.292 57.797 58.200 -0.185 0.000 0.914 174 S CB 0.146 63.295 63.200 -0.085 0.000 0.776 174 S HN -0.091 nan 8.310 nan 0.000 0.526 175 V N 2.639 122.315 119.914 -0.398 0.000 2.432 175 V HA 0.319 4.442 4.120 0.005 0.000 0.271 175 V C 1.071 176.989 176.094 -0.293 0.000 1.046 175 V CA -0.194 61.898 62.300 -0.347 0.000 0.945 175 V CB 1.022 32.577 31.823 -0.447 0.000 0.992 175 V HN 0.269 nan 8.190 nan 0.000 0.471 176 E N 2.869 122.967 120.200 -0.171 0.000 2.122 176 E HA 0.032 4.384 4.350 0.005 0.000 0.190 176 E C 0.840 177.365 176.600 -0.125 0.000 0.977 176 E CA 0.641 56.960 56.400 -0.135 0.000 0.820 176 E CB 0.223 29.876 29.700 -0.079 0.000 0.770 176 E HN 0.677 nan 8.360 nan 0.000 0.462 177 N N -0.711 117.926 118.700 -0.105 0.000 2.533 177 N HA 0.066 4.809 4.740 0.005 0.000 0.289 177 N C -0.066 175.394 175.510 -0.084 0.000 1.103 177 N CA 0.128 53.124 53.050 -0.089 0.000 0.877 177 N CB 1.244 39.695 38.487 -0.060 0.000 1.419 177 N HN -0.152 nan 8.380 nan 0.000 0.517 178 T N 2.522 117.011 114.554 -0.108 0.000 2.597 178 T HA -0.229 4.123 4.350 0.005 0.000 0.267 178 T C 1.745 176.372 174.700 -0.121 0.000 1.053 178 T CA 1.573 63.603 62.100 -0.117 0.000 1.165 178 T CB -0.048 68.695 68.868 -0.209 0.000 0.863 178 T HN 0.576 nan 8.240 nan 0.000 0.427 179 R N 0.739 121.152 120.500 -0.145 0.000 2.083 179 R HA -0.133 4.210 4.340 0.005 0.000 0.237 179 R C 2.405 178.676 176.300 -0.048 0.000 1.137 179 R CA 1.546 57.580 56.100 -0.109 0.000 0.951 179 R CB -0.109 30.131 30.300 -0.100 0.000 0.851 179 R HN 0.301 nan 8.270 nan 0.000 0.434 180 E N 0.355 120.532 120.200 -0.038 0.000 2.106 180 E HA -0.206 4.147 4.350 0.005 0.000 0.192 180 E C 1.792 178.398 176.600 0.010 0.000 0.984 180 E CA 1.148 57.536 56.400 -0.020 0.000 0.806 180 E CB -0.122 29.565 29.700 -0.021 0.000 0.750 180 E HN 0.388 nan 8.360 nan 0.000 0.458 181 E N 1.054 121.283 120.200 0.050 0.000 2.058 181 E HA -0.133 4.220 4.350 0.005 0.000 0.194 181 E C 2.053 178.764 176.600 0.185 0.000 0.997 181 E CA 1.022 57.522 56.400 0.166 0.000 0.801 181 E CB -0.292 29.498 29.700 0.151 0.000 0.746 181 E HN 0.236 nan 8.360 nan 0.000 0.450 182 I N 0.275 120.918 120.570 0.122 0.000 2.202 182 I HA -0.252 3.921 4.170 0.005 0.000 0.242 182 I C 2.328 178.488 176.117 0.071 0.000 1.091 182 I CA 1.258 62.635 61.300 0.129 0.000 1.368 182 I CB -0.259 37.800 38.000 0.098 0.000 1.058 182 I HN 0.073 nan 8.210 nan 0.000 0.410 183 K N 0.905 121.317 120.400 0.020 0.000 2.103 183 K HA -0.187 4.136 4.320 0.005 0.000 0.207 183 K C 1.997 178.563 176.600 -0.055 0.000 1.048 183 K CA 1.376 57.657 56.287 -0.010 0.000 0.930 183 K CB -0.069 32.418 32.500 -0.021 0.000 0.716 183 K HN 0.349 nan 8.250 nan 0.000 0.444 184 K N -0.740 119.582 120.400 -0.130 0.000 2.262 184 K HA 0.020 4.343 4.320 0.005 0.000 0.200 184 K C 1.422 177.736 176.600 -0.477 0.000 1.049 184 K CA 0.680 56.764 56.287 -0.338 0.000 0.979 184 K CB 0.273 32.465 32.500 -0.514 0.000 0.773 184 K HN 0.231 nan 8.250 nan 0.000 0.474 185 H N -1.070 118.044 119.070 0.073 0.000 2.986 185 H HA 0.143 4.704 4.556 0.010 0.000 0.267 185 H C 0.061 175.445 175.328 0.094 0.000 1.072 185 H CA -0.025 56.071 56.048 0.080 0.000 1.202 185 H CB 0.912 30.734 29.762 0.099 0.000 1.535 185 H HN -0.059 nan 8.280 nan 0.000 0.522 186 S N 1.777 117.587 115.700 0.182 0.000 2.465 186 S HA 0.125 4.598 4.470 0.005 0.000 0.279 186 S C 1.554 176.236 174.600 0.136 0.000 1.201 186 S CA -0.034 58.271 58.200 0.176 0.000 1.053 186 S CB 0.859 64.169 63.200 0.183 0.000 0.953 186 S HN 0.423 nan 8.310 nan 0.000 0.488 187 S N 4.090 119.875 115.700 0.141 0.000 2.383 187 S HA -0.187 4.286 4.470 0.005 0.000 0.227 187 S C 1.693 176.381 174.600 0.147 0.000 1.026 187 S CA 1.444 59.716 58.200 0.121 0.000 0.981 187 S CB -0.801 62.466 63.200 0.112 0.000 0.818 187 S HN 0.935 nan 8.310 nan 0.000 0.472 188 H N 2.078 121.191 119.070 0.071 0.000 2.395 188 H HA 0.329 4.888 4.556 0.004 0.000 0.299 188 H C 2.219 177.590 175.328 0.072 0.000 1.070 188 H CA 1.307 57.394 56.048 0.065 0.000 1.356 188 H CB -0.800 28.997 29.762 0.058 0.000 1.401 188 H HN 0.462 nan 8.280 nan 0.000 0.524 189 A N 0.963 123.815 122.820 0.052 0.000 1.883 189 A HA -0.194 4.129 4.320 0.005 0.000 0.217 189 A C 2.271 179.844 177.584 -0.018 0.000 1.186 189 A CA 1.885 53.921 52.037 -0.002 0.000 0.624 189 A CB -0.404 18.634 19.000 0.064 0.000 0.822 189 A HN 0.479 nan 8.150 nan 0.000 0.444 190 K N -1.063 119.344 120.400 0.012 0.000 2.097 190 K HA -0.167 4.156 4.320 0.005 0.000 0.206 190 K C 2.325 178.926 176.600 0.001 0.000 1.049 190 K CA 1.471 57.763 56.287 0.009 0.000 0.933 190 K CB -0.124 32.388 32.500 0.020 0.000 0.717 190 K HN 0.342 nan 8.250 nan 0.000 0.442 191 R N 1.590 122.083 120.500 -0.010 0.000 2.066 191 R HA -0.050 4.293 4.340 0.005 0.000 0.232 191 R C 1.944 178.236 176.300 -0.014 0.000 1.131 191 R CA 1.374 57.471 56.100 -0.005 0.000 0.955 191 R CB -0.696 29.616 30.300 0.021 0.000 0.851 191 R HN 0.116 nan 8.270 nan 0.000 0.432 192 L N -0.070 121.095 121.223 -0.097 0.000 2.083 192 L HA -0.144 4.199 4.340 0.005 0.000 0.209 192 L C 2.396 179.346 176.870 0.133 0.000 1.083 192 L CA 1.283 56.150 54.840 0.046 0.000 0.752 192 L CB -0.391 41.619 42.059 -0.083 0.000 0.899 192 L HN 0.229 nan 8.230 nan 0.000 0.433 193 I N -0.950 119.649 120.570 0.047 0.000 2.226 193 I HA -0.266 3.907 4.170 0.005 0.000 0.245 193 I C 2.540 178.659 176.117 0.004 0.000 1.100 193 I CA 1.126 62.445 61.300 0.031 0.000 1.374 193 I CB -0.202 37.806 38.000 0.013 0.000 1.057 193 I HN 0.160 nan 8.210 nan 0.000 0.413 194 S N 0.726 116.429 115.700 0.005 0.000 2.419 194 S HA -0.049 4.424 4.470 0.005 0.000 0.233 194 S C 1.772 176.356 174.600 -0.027 0.000 1.016 194 S CA 1.033 59.228 58.200 -0.008 0.000 0.974 194 S CB -0.177 63.025 63.200 0.004 0.000 0.786 194 S HN 0.370 nan 8.310 nan 0.000 0.492 195 L N 0.375 121.592 121.223 -0.011 0.000 2.591 195 L HA 0.238 4.581 4.340 0.005 0.000 0.228 195 L C 1.545 178.214 176.870 -0.335 0.000 1.133 195 L CA 0.364 55.161 54.840 -0.071 0.000 0.880 195 L CB -0.307 41.823 42.059 0.118 0.000 1.033 195 L HN 0.478 nan 8.230 nan 0.000 0.450 196 G N -0.542 108.091 108.800 -0.278 0.000 2.134 196 G HA2 -0.283 3.680 3.960 0.005 0.000 0.209 196 G HA3 -0.283 3.680 3.960 0.005 0.000 0.209 196 G C 0.123 174.756 174.900 -0.447 0.000 0.993 196 G CA -0.423 44.456 45.100 -0.368 0.000 0.669 196 G HN 0.242 nan 8.290 nan 0.000 0.519 197 F N 0.950 120.892 119.950 -0.014 0.000 2.837 197 F HA 0.367 4.896 4.527 0.004 0.000 0.298 197 F C 1.658 177.459 175.800 0.002 0.000 1.161 197 F CA 0.012 58.009 58.000 -0.005 0.000 1.353 197 F CB 0.450 39.445 39.000 -0.008 0.000 0.951 197 F HN 0.370 nan 8.300 nan 0.000 0.508 198 E N 0.782 121.045 120.200 0.105 0.000 2.160 198 E HA -0.248 4.104 4.350 0.005 0.000 0.195 198 E C 1.646 178.306 176.600 0.099 0.000 0.991 198 E CA 1.649 58.097 56.400 0.080 0.000 0.810 198 E CB -0.075 29.645 29.700 0.033 0.000 0.742 198 E HN 0.556 nan 8.360 nan 0.000 0.466 199 N N -0.019 118.745 118.700 0.106 0.000 2.149 199 N HA -0.161 4.582 4.740 0.005 0.000 0.188 199 N C 1.279 176.890 175.510 0.167 0.000 1.019 199 N CA 1.166 54.283 53.050 0.113 0.000 0.857 199 N CB 0.027 38.564 38.487 0.083 0.000 0.997 199 N HN 0.173 nan 8.380 nan 0.000 0.426 200 D N 0.659 121.175 120.400 0.194 0.000 2.144 200 D HA -0.084 4.559 4.640 0.005 0.000 0.200 200 D C 1.923 178.343 176.300 0.200 0.000 0.978 200 D CA 0.607 54.733 54.000 0.210 0.000 0.833 200 D CB -0.099 40.795 40.800 0.157 0.000 0.961 200 D HN 0.232 nan 8.370 nan 0.000 0.470 201 I N 1.466 122.122 120.570 0.144 0.000 2.226 201 I HA -0.178 3.995 4.170 0.005 0.000 0.245 201 I C 2.108 178.273 176.117 0.081 0.000 1.100 201 I CA 1.151 62.511 61.300 0.099 0.000 1.374 201 I CB -1.034 37.006 38.000 0.067 0.000 1.057 201 I HN 0.128 nan 8.210 nan 0.000 0.413 202 E N 0.096 120.354 120.200 0.096 0.000 2.072 202 E HA -0.212 4.141 4.350 0.005 0.000 0.190 202 E C 2.211 178.870 176.600 0.098 0.000 0.982 202 E CA 0.974 57.415 56.400 0.069 0.000 0.803 202 E CB -0.348 29.396 29.700 0.073 0.000 0.755 202 E HN 0.367 nan 8.360 nan 0.000 0.453 203 F N 1.685 121.650 119.950 0.025 0.000 2.075 203 F HA -0.200 4.330 4.527 0.005 0.000 0.297 203 F C 2.281 178.110 175.800 0.048 0.000 1.113 203 F CA 1.183 59.203 58.000 0.034 0.000 1.218 203 F CB -0.403 38.633 39.000 0.062 0.000 0.984 203 F HN -0.018 nan 8.300 nan 0.000 0.472 204 C N 0.159 119.529 119.300 0.116 0.000 2.422 204 C HA -0.102 4.361 4.460 0.005 0.000 0.286 204 C C 2.370 177.393 174.990 0.055 0.000 1.412 204 C CA 1.573 60.631 59.018 0.067 0.000 1.786 204 C CB -1.946 25.899 27.740 0.176 0.000 1.835 204 C HN 0.692 nan 8.230 nan 0.000 0.533 205 T N -3.239 111.276 114.554 -0.065 0.000 3.145 205 T HA 0.064 4.417 4.350 0.005 0.000 0.255 205 T C 0.348 174.890 174.700 -0.262 0.000 1.039 205 T CA 0.160 62.084 62.100 -0.294 0.000 0.928 205 T CB -0.306 68.356 68.868 -0.344 0.000 1.029 205 T HN 0.332 nan 8.240 nan 0.000 0.554 206 T N 3.222 117.667 114.554 -0.183 0.000 2.749 206 T HA 0.271 4.624 4.350 0.005 0.000 0.295 206 T C -0.084 174.538 174.700 -0.129 0.000 0.936 206 T CA -0.368 61.624 62.100 -0.181 0.000 1.060 206 T CB 1.076 69.794 68.868 -0.250 0.000 0.904 206 T HN 0.397 nan 8.240 nan 0.000 0.500 207 E N 2.648 122.810 120.200 -0.063 0.000 2.289 207 E HA 0.120 4.473 4.350 0.005 0.000 0.278 207 E C -0.271 176.292 176.600 -0.061 0.000 1.032 207 E CA -0.531 55.871 56.400 0.003 0.000 0.854 207 E CB 0.440 30.177 29.700 0.061 0.000 1.046 207 E HN 0.574 nan 8.360 nan 0.000 0.409 208 D N 2.681 123.047 120.400 -0.057 0.000 2.699 208 D HA -0.214 4.429 4.640 0.005 0.000 0.239 208 D C 0.521 176.720 176.300 -0.168 0.000 1.136 208 D CA 0.573 54.527 54.000 -0.077 0.000 0.668 208 D CB -0.985 39.793 40.800 -0.036 0.000 1.060 208 D HN 0.522 nan 8.370 nan 0.000 0.429 209 L N -1.555 119.459 121.223 -0.348 0.000 2.341 209 L HA 0.045 4.388 4.340 0.005 0.000 0.214 209 L C 0.719 177.171 176.870 -0.697 0.000 1.115 209 L CA 0.870 55.344 54.840 -0.609 0.000 0.820 209 L CB 0.028 41.498 42.059 -0.982 0.000 0.944 209 L HN -0.017 nan 8.230 nan 0.000 0.452 210 F N -1.445 118.491 119.950 -0.024 0.000 2.603 210 F HA 0.379 4.909 4.527 0.005 0.000 0.317 210 F C 0.481 176.272 175.800 -0.016 0.000 1.066 210 F CA -1.056 56.938 58.000 -0.011 0.000 0.941 210 F CB 1.253 40.245 39.000 -0.012 0.000 1.291 210 F HN -0.410 nan 8.300 nan 0.000 0.472 211 K N -0.278 120.245 120.400 0.205 0.000 2.564 211 K HA 0.204 4.527 4.320 0.005 0.000 0.205 211 K C -0.165 176.477 176.600 0.070 0.000 1.053 211 K CA -0.093 56.256 56.287 0.102 0.000 1.072 211 K CB 0.454 33.001 32.500 0.077 0.000 0.822 211 K HN 0.680 nan 8.250 nan 0.000 0.497 212 T N -2.694 111.900 114.554 0.066 0.000 2.902 212 T HA 0.568 4.921 4.350 0.005 0.000 0.280 212 T C 0.026 174.698 174.700 -0.046 0.000 0.992 212 T CA -0.751 61.346 62.100 -0.003 0.000 1.015 212 T CB 1.653 70.492 68.868 -0.049 0.000 1.044 212 T HN -0.202 nan 8.240 nan 0.000 0.520 213 V N 2.999 122.856 119.914 -0.095 0.000 2.443 213 V HA 0.343 4.466 4.120 0.005 0.000 0.272 213 V C -2.558 173.431 176.094 -0.175 0.000 1.002 213 V CA -1.693 60.495 62.300 -0.186 0.000 0.840 213 V CB 0.839 32.450 31.823 -0.352 0.000 1.042 213 V HN 0.812 nan 8.190 nan 0.000 0.446 214 P HA 0.375 nan 4.420 nan 0.000 0.268 214 P C -0.492 176.842 177.300 0.057 0.000 1.204 214 P CA 0.320 63.406 63.100 -0.024 0.000 0.768 214 P CB 0.837 32.488 31.700 -0.081 0.000 0.842 215 A N 3.314 126.202 122.820 0.113 0.000 2.356 215 A HA 0.529 4.852 4.320 0.005 0.000 0.310 215 A C -1.094 176.491 177.584 0.002 0.000 1.075 215 A CA -0.709 51.366 52.037 0.063 0.000 0.746 215 A CB 0.759 19.747 19.000 -0.019 0.000 1.221 215 A HN 0.531 nan 8.150 nan 0.000 0.443 216 L N 3.597 124.681 121.223 -0.231 0.000 2.342 216 L HA 0.487 4.830 4.340 0.005 0.000 0.285 216 L C -0.808 175.881 176.870 -0.302 0.000 1.095 216 L CA 0.301 54.749 54.840 -0.653 0.000 0.843 216 L CB 0.673 42.161 42.059 -0.953 0.000 1.201 216 L HN 0.364 nan 8.230 nan 0.000 0.445 217 V N 5.901 125.682 119.914 -0.222 0.000 2.293 217 V HA 0.284 4.407 4.120 0.005 0.000 0.275 217 V C 0.413 176.435 176.094 -0.121 0.000 1.021 217 V CA -0.763 61.462 62.300 -0.125 0.000 0.815 217 V CB 0.588 32.369 31.823 -0.069 0.000 1.025 217 V HN 0.917 nan 8.190 nan 0.000 0.448 218 N N 4.459 123.091 118.700 -0.114 0.000 2.667 218 N HA -0.207 4.536 4.740 0.005 0.000 0.263 218 N C 1.043 176.491 175.510 -0.103 0.000 1.038 218 N CA 1.756 54.751 53.050 -0.092 0.000 0.749 218 N CB -0.984 37.467 38.487 -0.061 0.000 0.892 218 N HN 1.438 nan 8.380 nan 0.000 0.546 219 G N -2.204 106.508 108.800 -0.147 0.000 2.195 219 G HA2 -0.215 3.748 3.960 0.005 0.000 0.246 219 G HA3 -0.215 3.748 3.960 0.005 0.000 0.246 219 G C -0.128 174.684 174.900 -0.147 0.000 0.984 219 G CA 0.287 45.306 45.100 -0.135 0.000 0.633 219 G HN 1.054 nan 8.290 nan 0.000 0.525 220 V N 0.709 120.519 119.914 -0.174 0.000 2.638 220 V HA 0.665 4.787 4.120 0.005 0.000 0.306 220 V C -0.404 175.592 176.094 -0.164 0.000 1.052 220 V CA -1.086 61.144 62.300 -0.117 0.000 0.885 220 V CB 1.709 33.505 31.823 -0.044 0.000 0.999 220 V HN 0.194 nan 8.190 nan 0.000 0.424 221 F N 5.778 125.705 119.950 -0.037 0.000 2.445 221 F HA 0.663 5.193 4.527 0.005 0.000 0.359 221 F C 0.475 176.245 175.800 -0.050 0.000 1.101 221 F CA -0.063 57.907 58.000 -0.050 0.000 1.177 221 F CB 0.766 39.729 39.000 -0.061 0.000 1.110 221 F HN 0.464 nan 8.300 nan 0.000 0.522 222 I N 0.708 121.350 120.570 0.120 0.000 3.343 222 I HA 0.585 4.758 4.170 0.005 0.000 0.315 222 I C -1.662 174.475 176.117 0.034 0.000 1.153 222 I CA -1.294 60.039 61.300 0.054 0.000 0.952 222 I CB 2.423 40.434 38.000 0.019 0.000 1.287 222 I HN 0.167 nan 8.210 nan 0.000 0.472 223 L N 2.566 123.795 121.223 0.009 0.000 2.276 223 L HA 0.505 4.848 4.340 0.005 0.000 0.286 223 L C 0.046 176.919 176.870 0.006 0.000 1.024 223 L CA -0.645 54.193 54.840 -0.004 0.000 0.826 223 L CB 1.250 43.300 42.059 -0.014 0.000 1.211 223 L HN 0.633 nan 8.230 nan 0.000 0.422 224 K N 0.000 120.407 120.400 0.011 0.000 2.780 224 K HA 0.000 4.323 4.320 0.005 0.000 0.191 224 K CA 0.000 56.302 56.287 0.025 0.000 0.838 224 K CB 0.000 32.526 32.500 0.043 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543