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 1q74_1_A DATA FIRST_RESID 3 DATA SEQUENCE ETPRLLFVHA HPDDESLSNG ATIAHYTSRG AQVHVVTCTL GEEGEVIGDR DATA SEQUENCE WAQLTADHAD QLGGYRIGEL TAALRALGVS APIYLGGAGR WRDSGMAXXX DATA SEQUENCE XRSQRRFVDA DPRQTVGALV AIIRELRPHV VVTYDPNGGY GHPDHVHTHT DATA SEQUENCE VTTAAVAAAG VXXXXXXHPG DPWTVPKFYW TVLGLSALIS GARALVPDDL DATA SEQUENCE RPEWVLPRAD EIAFGYSDDG IDAVVEADEQ ARAAKVAALA AHATQVVVGP DATA SEQUENCE TGRAAALSNN LALPILADEH YVLAGGSAGA RDERGWETDL LAGLGFT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.757 176.600 0.262 0.000 1.382 3 E CA 0.000 56.534 56.400 0.223 0.000 0.976 3 E CB 0.000 29.848 29.700 0.247 0.000 0.812 4 T N -0.514 114.125 114.554 0.142 0.000 2.884 4 T HA 0.475 4.825 4.350 0.001 0.000 0.298 4 T C -2.369 172.295 174.700 -0.060 0.000 0.998 4 T CA -1.252 60.858 62.100 0.017 0.000 1.124 4 T CB 0.562 69.426 68.868 -0.008 0.000 0.931 4 T HN 0.183 nan 8.240 nan 0.000 0.531 5 P HA 0.336 nan 4.420 nan 0.000 0.271 5 P C -0.552 176.672 177.300 -0.127 0.000 1.218 5 P CA -0.519 62.178 63.100 -0.671 0.000 0.780 5 P CB 0.466 31.425 31.700 -1.235 0.000 0.901 6 R N 1.940 122.564 120.500 0.206 0.000 2.513 6 R HA 0.644 4.984 4.340 0.001 0.000 0.301 6 R C -0.958 175.383 176.300 0.067 0.000 0.968 6 R CA -0.773 55.397 56.100 0.115 0.000 0.872 6 R CB 1.102 31.443 30.300 0.067 0.000 1.177 6 R HN 0.349 nan 8.270 nan 0.000 0.444 7 L N 3.190 124.410 121.223 -0.005 0.000 2.381 7 L HA 0.552 4.893 4.340 0.001 0.000 0.268 7 L C -1.270 175.611 176.870 0.020 0.000 0.997 7 L CA -0.815 53.989 54.840 -0.061 0.000 0.818 7 L CB 1.996 43.980 42.059 -0.125 0.000 1.310 7 L HN 0.396 nan 8.230 nan 0.000 0.416 8 L N 2.550 123.714 121.223 -0.097 0.000 2.381 8 L HA 0.683 5.023 4.340 0.001 0.000 0.274 8 L C -1.642 175.113 176.870 -0.192 0.000 0.988 8 L CA -0.021 54.815 54.840 -0.007 0.000 0.824 8 L CB 1.293 43.342 42.059 -0.017 0.000 1.263 8 L HN 0.277 nan 8.230 nan 0.000 0.410 9 F N 4.680 124.652 119.950 0.037 0.000 2.444 9 F HA 0.644 5.171 4.527 0.000 0.000 0.342 9 F C -0.162 175.616 175.800 -0.037 0.000 1.121 9 F CA -0.755 57.254 58.000 0.015 0.000 0.997 9 F CB 2.061 41.133 39.000 0.119 0.000 1.130 9 F HN 0.116 nan 8.300 nan 0.000 0.454 10 V N 4.189 124.056 119.914 -0.078 0.000 2.378 10 V HA 0.424 4.544 4.120 0.001 0.000 0.288 10 V C -0.377 175.480 176.094 -0.395 0.000 1.016 10 V CA -0.631 61.594 62.300 -0.125 0.000 0.840 10 V CB 0.974 32.746 31.823 -0.085 0.000 0.994 10 V HN 0.689 nan 8.190 nan 0.000 0.431 11 H N 2.220 121.254 119.070 -0.060 0.000 2.797 11 H HA 0.623 5.180 4.556 0.001 0.000 0.372 11 H C 0.682 176.022 175.328 0.019 0.000 1.168 11 H CA -0.005 56.010 56.048 -0.055 0.000 1.163 11 H CB 2.653 32.403 29.762 -0.020 0.000 1.778 11 H HN 0.566 nan 8.280 nan 0.000 0.551 12 A N 1.549 124.481 122.820 0.186 0.000 1.903 12 A HA 0.039 4.359 4.320 0.001 0.000 0.213 12 A C 0.037 177.455 177.584 -0.278 0.000 1.185 12 A CA 1.031 52.989 52.037 -0.131 0.000 0.628 12 A CB -0.118 18.707 19.000 -0.292 0.000 0.830 12 A HN 0.741 nan 8.150 nan 0.000 0.446 13 H N -2.152 117.015 119.070 0.161 0.000 2.894 13 H HA 0.473 5.029 4.556 0.001 0.000 0.368 13 H C -2.953 172.414 175.328 0.065 0.000 1.181 13 H CA -2.448 53.666 56.048 0.109 0.000 1.146 13 H CB 1.192 30.998 29.762 0.073 0.000 1.839 13 H HN -0.037 nan 8.280 nan 0.000 0.557 14 P HA 0.067 nan 4.420 nan 0.000 0.276 14 P C -0.284 176.914 177.300 -0.170 0.000 1.253 14 P CA 0.583 63.764 63.100 0.135 0.000 0.766 14 P CB 0.551 32.412 31.700 0.269 0.000 0.845 15 D N 1.116 121.205 120.400 -0.520 0.000 1.800 15 D HA -0.159 4.481 4.640 0.001 0.000 0.234 15 D C 0.543 176.635 176.300 -0.346 0.000 0.822 15 D CA 0.339 53.824 54.000 -0.857 0.000 1.056 15 D CB -2.200 38.193 40.800 -0.678 0.000 1.454 15 D HN 0.211 nan 8.370 nan 0.000 0.736 16 D N 1.090 121.375 120.400 -0.192 0.000 2.144 16 D HA -0.140 4.500 4.640 0.001 0.000 0.199 16 D C 2.040 178.001 176.300 -0.565 0.000 0.984 16 D CA 1.938 55.834 54.000 -0.173 0.000 0.834 16 D CB -0.108 40.727 40.800 0.058 0.000 0.955 16 D HN 0.728 nan 8.370 nan 0.000 0.465 17 E N 1.094 120.848 120.200 -0.743 0.000 2.118 17 E HA -0.129 4.221 4.350 0.001 0.000 0.195 17 E C 1.774 178.170 176.600 -0.340 0.000 0.992 17 E CA 1.076 57.027 56.400 -0.749 0.000 0.804 17 E CB -0.423 29.064 29.700 -0.355 0.000 0.741 17 E HN 0.054 nan 8.360 nan 0.000 0.458 18 S N 0.924 116.501 115.700 -0.206 0.000 2.371 18 S HA 0.132 4.603 4.470 0.001 0.000 0.221 18 S C 2.203 176.756 174.600 -0.079 0.000 1.036 18 S CA 0.582 58.726 58.200 -0.093 0.000 0.965 18 S CB -0.255 62.953 63.200 0.013 0.000 0.845 18 S HN 0.154 nan 8.310 nan 0.000 0.475 19 L N 1.224 122.393 121.223 -0.090 0.000 2.042 19 L HA -0.142 4.198 4.340 0.001 0.000 0.210 19 L C 2.475 179.338 176.870 -0.011 0.000 1.076 19 L CA 1.155 55.971 54.840 -0.041 0.000 0.749 19 L CB -0.468 41.574 42.059 -0.028 0.000 0.893 19 L HN 0.263 nan 8.230 nan 0.000 0.432 20 S N -0.714 114.981 115.700 -0.008 0.000 2.387 20 S HA -0.017 4.453 4.470 0.001 0.000 0.221 20 S C 1.167 175.796 174.600 0.049 0.000 1.041 20 S CA 1.037 59.279 58.200 0.069 0.000 0.959 20 S CB -0.060 63.276 63.200 0.226 0.000 0.843 20 S HN 0.490 nan 8.310 nan 0.000 0.488 21 N N 0.180 118.885 118.700 0.008 0.000 2.194 21 N HA 0.244 4.984 4.740 0.001 0.000 0.231 21 N C 1.297 176.738 175.510 -0.115 0.000 1.247 21 N CA 0.145 53.193 53.050 -0.003 0.000 0.884 21 N CB 0.654 39.139 38.487 -0.002 0.000 1.146 21 N HN 0.289 nan 8.380 nan 0.000 0.516 22 G N 1.130 109.877 108.800 -0.089 0.000 2.446 22 G HA2 -0.293 3.668 3.960 0.001 0.000 0.217 22 G HA3 -0.293 3.668 3.960 0.001 0.000 0.217 22 G C 1.587 176.453 174.900 -0.057 0.000 1.168 22 G CA 1.108 46.157 45.100 -0.084 0.000 0.771 22 G HN 0.375 nan 8.290 nan 0.000 0.551 23 A N -0.180 122.623 122.820 -0.027 0.000 1.929 23 A HA 0.068 4.389 4.320 0.001 0.000 0.216 23 A C 2.516 180.104 177.584 0.007 0.000 1.176 23 A CA 2.290 54.317 52.037 -0.016 0.000 0.628 23 A CB -0.727 18.260 19.000 -0.021 0.000 0.816 23 A HN 0.297 nan 8.150 nan 0.000 0.444 24 T N 0.342 114.921 114.554 0.041 0.000 2.777 24 T HA -0.070 4.281 4.350 0.001 0.000 0.266 24 T C 1.788 176.572 174.700 0.140 0.000 1.040 24 T CA 1.485 63.669 62.100 0.140 0.000 1.141 24 T CB -0.373 68.670 68.868 0.291 0.000 0.868 24 T HN 0.420 nan 8.240 nan 0.000 0.444 25 I N 1.303 121.832 120.570 -0.068 0.000 2.179 25 I HA -0.187 3.984 4.170 0.001 0.000 0.242 25 I C 2.914 179.021 176.117 -0.018 0.000 1.088 25 I CA 1.192 62.415 61.300 -0.128 0.000 1.357 25 I CB -0.472 37.336 38.000 -0.321 0.000 1.051 25 I HN 0.184 nan 8.210 nan 0.000 0.409 26 A N 0.060 122.863 122.820 -0.029 0.000 1.908 26 A HA -0.325 3.995 4.320 0.001 0.000 0.218 26 A C 2.184 179.769 177.584 0.002 0.000 1.181 26 A CA 2.246 54.274 52.037 -0.016 0.000 0.627 26 A CB -1.037 17.952 19.000 -0.018 0.000 0.818 26 A HN 0.557 nan 8.150 nan 0.000 0.445 27 H N -1.603 117.400 119.070 -0.113 0.000 2.289 27 H HA -0.225 4.331 4.556 0.000 0.000 0.296 27 H C 1.743 176.932 175.328 -0.231 0.000 1.091 27 H CA 2.549 58.469 56.048 -0.212 0.000 1.274 27 H CB -0.463 29.098 29.762 -0.335 0.000 1.364 27 H HN 0.532 nan 8.280 nan 0.000 0.490 28 Y N 0.084 120.288 120.300 -0.160 0.000 2.220 28 Y HA -0.133 4.417 4.550 0.000 0.000 0.291 28 Y C 3.100 178.898 175.900 -0.170 0.000 1.129 28 Y CA 1.736 59.700 58.100 -0.228 0.000 1.161 28 Y CB -0.814 37.586 38.460 -0.100 0.000 0.997 28 Y HN 0.496 nan 8.280 nan 0.000 0.522 29 T N -2.677 111.888 114.554 0.019 0.000 2.821 29 T HA -0.195 4.155 4.350 0.001 0.000 0.267 29 T C 2.106 176.773 174.700 -0.054 0.000 1.046 29 T CA 1.351 63.433 62.100 -0.029 0.000 1.139 29 T CB -0.943 67.899 68.868 -0.043 0.000 0.871 29 T HN 0.380 nan 8.240 nan 0.000 0.454 30 S N 1.623 117.283 115.700 -0.067 0.000 2.442 30 S HA -0.022 4.448 4.470 0.001 0.000 0.236 30 S C 1.991 176.541 174.600 -0.084 0.000 1.007 30 S CA 0.345 58.505 58.200 -0.067 0.000 0.965 30 S CB -0.505 62.661 63.200 -0.056 0.000 0.773 30 S HN 0.570 nan 8.310 nan 0.000 0.504 31 R N 0.582 121.007 120.500 -0.126 0.000 2.334 31 R HA 0.312 4.653 4.340 0.001 0.000 0.220 31 R C 1.351 177.603 176.300 -0.081 0.000 0.917 31 R CA 0.393 56.419 56.100 -0.124 0.000 1.073 31 R CB -0.031 30.137 30.300 -0.221 0.000 1.056 31 R HN 0.577 nan 8.270 nan 0.000 0.506 32 G N 0.379 109.140 108.800 -0.066 0.000 2.143 32 G HA2 -0.312 3.649 3.960 0.001 0.000 0.249 32 G HA3 -0.312 3.649 3.960 0.001 0.000 0.249 32 G C 0.240 175.100 174.900 -0.066 0.000 0.981 32 G CA 0.042 45.108 45.100 -0.057 0.000 0.665 32 G HN 0.494 nan 8.290 nan 0.000 0.528 33 A N -0.351 122.430 122.820 -0.064 0.000 2.366 33 A HA 0.639 4.959 4.320 0.001 0.000 0.249 33 A C 0.575 178.107 177.584 -0.087 0.000 1.084 33 A CA 0.103 52.086 52.037 -0.092 0.000 0.794 33 A CB 0.378 19.337 19.000 -0.068 0.000 1.034 33 A HN 0.318 nan 8.150 nan 0.000 0.491 34 Q N 0.801 120.543 119.800 -0.098 0.000 2.349 34 Q HA 0.416 4.756 4.340 0.001 0.000 0.254 34 Q C -1.079 174.817 176.000 -0.174 0.000 0.980 34 Q CA -0.063 55.661 55.803 -0.131 0.000 0.924 34 Q CB 1.320 30.024 28.738 -0.056 0.000 1.209 34 Q HN 0.422 nan 8.270 nan 0.000 0.445 35 V N 4.355 124.112 119.914 -0.261 0.000 2.448 35 V HA 0.397 4.517 4.120 0.001 0.000 0.295 35 V C -0.315 175.559 176.094 -0.367 0.000 1.025 35 V CA -0.754 61.456 62.300 -0.150 0.000 0.859 35 V CB 1.699 33.514 31.823 -0.013 0.000 0.988 35 V HN 0.672 nan 8.190 nan 0.000 0.431 36 H N 2.659 121.789 119.070 0.100 0.000 2.572 36 H HA 0.632 5.188 4.556 0.001 0.000 0.359 36 H C -1.093 174.317 175.328 0.137 0.000 1.134 36 H CA -0.533 55.556 56.048 0.067 0.000 1.187 36 H CB 2.563 32.337 29.762 0.020 0.000 1.597 36 H HN 0.394 nan 8.280 nan 0.000 0.524 37 V N 3.340 123.371 119.914 0.196 0.000 2.417 37 V HA 0.200 4.320 4.120 0.001 0.000 0.291 37 V C 0.110 176.252 176.094 0.080 0.000 1.024 37 V CA -0.758 61.639 62.300 0.161 0.000 0.861 37 V CB 1.876 33.744 31.823 0.075 0.000 0.985 37 V HN 0.423 nan 8.190 nan 0.000 0.436 38 V N 4.043 124.005 119.914 0.080 0.000 2.398 38 V HA 0.469 4.589 4.120 0.001 0.000 0.286 38 V C 0.259 176.356 176.094 0.005 0.000 1.026 38 V CA -0.179 62.128 62.300 0.012 0.000 0.868 38 V CB 2.026 33.861 31.823 0.019 0.000 0.982 38 V HN 0.962 nan 8.190 nan 0.000 0.443 39 T N 3.940 118.446 114.554 -0.079 0.000 2.770 39 T HA 0.183 4.534 4.350 0.001 0.000 0.283 39 T C 0.761 175.470 174.700 0.016 0.000 0.988 39 T CA -0.346 61.725 62.100 -0.049 0.000 0.957 39 T CB 1.164 69.926 68.868 -0.177 0.000 0.930 39 T HN 0.768 nan 8.240 nan 0.000 0.443 40 C N 2.608 121.879 119.300 -0.048 0.000 2.495 40 C HA 0.170 4.630 4.460 0.001 0.000 0.275 40 C C 1.672 176.552 174.990 -0.183 0.000 1.392 40 C CA 0.042 58.918 59.018 -0.238 0.000 1.766 40 C CB -1.060 26.244 27.740 -0.728 0.000 1.933 40 C HN 0.999 nan 8.230 nan 0.000 0.519 41 T N -3.101 111.459 114.554 0.011 0.000 2.864 41 T HA 0.522 4.873 4.350 0.001 0.000 0.299 41 T C 0.238 175.076 174.700 0.229 0.000 1.166 41 T CA -0.605 61.562 62.100 0.111 0.000 1.007 41 T CB 0.930 69.868 68.868 0.117 0.000 1.219 41 T HN 0.036 nan 8.240 nan 0.000 0.506 42 L N 0.902 122.187 121.223 0.103 0.000 2.492 42 L HA 0.331 4.671 4.340 0.001 0.000 0.223 42 L C 1.917 178.871 176.870 0.140 0.000 1.132 42 L CA 0.561 55.432 54.840 0.052 0.000 0.850 42 L CB -0.737 41.253 42.059 -0.115 0.000 0.966 42 L HN 1.228 nan 8.230 nan 0.000 0.454 43 G N 0.649 109.557 108.800 0.180 0.000 2.212 43 G HA2 -0.262 3.698 3.960 0.001 0.000 0.255 43 G HA3 -0.262 3.698 3.960 0.001 0.000 0.255 43 G C 0.569 175.522 174.900 0.089 0.000 1.062 43 G CA 0.397 45.582 45.100 0.141 0.000 0.815 43 G HN 0.491 nan 8.290 nan 0.000 0.497 44 E N -0.316 119.936 120.200 0.088 0.000 2.160 44 E HA -0.113 4.237 4.350 0.001 0.000 0.195 44 E C 1.820 178.461 176.600 0.067 0.000 0.991 44 E CA 1.249 57.691 56.400 0.069 0.000 0.810 44 E CB 0.014 29.752 29.700 0.064 0.000 0.742 44 E HN 0.749 nan 8.360 nan 0.000 0.466 45 E N 0.717 120.959 120.200 0.070 0.000 2.444 45 E HA 0.101 4.451 4.350 0.001 0.000 0.191 45 E C 0.636 177.262 176.600 0.044 0.000 1.041 45 E CA -0.343 56.094 56.400 0.062 0.000 0.883 45 E CB 0.668 30.415 29.700 0.077 0.000 1.024 45 E HN 0.092 nan 8.360 nan 0.000 0.470 46 G N 1.241 110.060 108.800 0.031 0.000 2.636 46 G HA2 0.029 3.990 3.960 0.001 0.000 0.246 46 G HA3 0.029 3.990 3.960 0.001 0.000 0.246 46 G C 0.278 175.204 174.900 0.042 0.000 1.216 46 G CA -0.378 44.733 45.100 0.018 0.000 0.854 46 G HN -0.037 nan 8.290 nan 0.000 0.572 47 E N -1.283 118.940 120.200 0.039 0.000 2.267 47 E HA 0.518 4.868 4.350 0.001 0.000 0.258 47 E C -0.465 176.172 176.600 0.061 0.000 1.074 47 E CA -0.587 55.844 56.400 0.052 0.000 0.915 47 E CB 1.965 31.692 29.700 0.045 0.000 1.186 47 E HN 0.119 nan 8.360 nan 0.000 0.439 48 V N 1.625 121.579 119.914 0.066 0.000 2.656 48 V HA 0.355 4.475 4.120 0.001 0.000 0.307 48 V C 0.089 176.229 176.094 0.076 0.000 1.051 48 V CA -0.685 61.664 62.300 0.082 0.000 0.893 48 V CB 1.736 33.612 31.823 0.089 0.000 0.999 48 V HN 0.479 nan 8.190 nan 0.000 0.426 49 I N 4.397 125.023 120.570 0.094 0.000 2.416 49 I HA 0.610 4.781 4.170 0.001 0.000 0.288 49 I C 0.930 177.094 176.117 0.079 0.000 1.051 49 I CA 0.798 62.150 61.300 0.087 0.000 1.375 49 I CB 0.815 38.878 38.000 0.106 0.000 1.407 49 I HN 0.939 nan 8.210 nan 0.000 0.516 50 G N 5.263 114.088 108.800 0.042 0.000 2.707 50 G HA2 -0.178 3.782 3.960 0.001 0.000 0.686 50 G HA3 -0.178 3.782 3.960 0.001 0.000 0.686 50 G C -0.094 174.783 174.900 -0.038 0.000 1.315 50 G CA -0.507 44.596 45.100 0.005 0.000 0.832 50 G HN 0.618 nan 8.290 nan 0.000 0.573 51 D N -0.384 119.963 120.400 -0.089 0.000 2.271 51 D HA 0.006 4.646 4.640 0.001 0.000 0.206 51 D C 2.287 178.454 176.300 -0.221 0.000 0.967 51 D CA 0.668 54.591 54.000 -0.128 0.000 0.867 51 D CB 0.003 40.730 40.800 -0.121 0.000 0.960 51 D HN 0.500 nan 8.370 nan 0.000 0.509 52 R N -0.030 120.256 120.500 -0.358 0.000 2.083 52 R HA -0.138 4.202 4.340 0.001 0.000 0.237 52 R C 0.974 176.817 176.300 -0.761 0.000 1.137 52 R CA 1.330 57.017 56.100 -0.689 0.000 0.951 52 R CB -0.113 29.548 30.300 -1.065 0.000 0.851 52 R HN 0.208 nan 8.270 nan 0.000 0.434 53 W N -0.642 120.562 121.300 -0.159 0.000 3.223 53 W HA 0.395 5.056 4.660 0.001 0.000 0.389 53 W C 1.503 177.920 176.519 -0.169 0.000 1.118 53 W CA -0.273 56.934 57.345 -0.230 0.000 1.902 53 W CB 0.420 29.633 29.460 -0.412 0.000 1.094 53 W HN 0.153 nan 8.180 nan 0.000 0.666 54 A N 0.599 123.407 122.820 -0.020 0.000 2.019 54 A HA -0.233 4.087 4.320 0.001 0.000 0.219 54 A C 1.866 179.371 177.584 -0.131 0.000 1.164 54 A CA 1.292 53.289 52.037 -0.067 0.000 0.644 54 A CB -0.289 18.640 19.000 -0.120 0.000 0.805 54 A HN 0.456 nan 8.150 nan 0.000 0.449 55 Q N -0.484 119.247 119.800 -0.116 0.000 2.444 55 Q HA 0.221 4.561 4.340 0.001 0.000 0.206 55 Q C 1.250 177.276 176.000 0.042 0.000 0.948 55 Q CA 0.066 55.800 55.803 -0.114 0.000 0.946 55 Q CB -0.059 28.632 28.738 -0.077 0.000 1.027 55 Q HN 0.652 nan 8.270 nan 0.000 0.513 56 L N 0.857 122.118 121.223 0.064 0.000 2.478 56 L HA 0.020 4.361 4.340 0.001 0.000 0.223 56 L C 1.385 178.311 176.870 0.093 0.000 1.140 56 L CA 0.231 55.120 54.840 0.081 0.000 0.842 56 L CB -0.737 41.352 42.059 0.050 0.000 0.953 56 L HN 0.235 nan 8.230 nan 0.000 0.452 57 T N -2.902 111.720 114.554 0.114 0.000 2.766 57 T HA 0.265 4.615 4.350 0.001 0.000 0.295 57 T C 1.438 176.216 174.700 0.131 0.000 1.024 57 T CA 0.003 62.177 62.100 0.124 0.000 1.018 57 T CB 1.688 70.641 68.868 0.143 0.000 1.002 57 T HN 0.121 nan 8.240 nan 0.000 0.532 58 A N 0.505 123.381 122.820 0.092 0.000 2.076 58 A HA -0.069 4.252 4.320 0.001 0.000 0.220 58 A C 1.914 179.517 177.584 0.031 0.000 1.160 58 A CA 1.448 53.521 52.037 0.060 0.000 0.653 58 A CB -0.821 18.208 19.000 0.049 0.000 0.801 58 A HN 0.890 nan 8.150 nan 0.000 0.455 59 D N -1.550 118.868 120.400 0.030 0.000 2.347 59 D HA 0.003 4.643 4.640 0.001 0.000 0.215 59 D C 1.088 177.158 176.300 -0.384 0.000 0.976 59 D CA 0.773 54.686 54.000 -0.146 0.000 0.884 59 D CB 0.024 40.722 40.800 -0.170 0.000 0.915 59 D HN 0.653 nan 8.370 nan 0.000 0.526 60 H N -0.545 118.538 119.070 0.022 0.000 5.245 60 H HA 0.377 4.934 4.556 0.001 0.000 0.096 60 H C 1.427 176.769 175.328 0.024 0.000 1.319 60 H CA 0.157 56.217 56.048 0.021 0.000 0.437 60 H CB -0.178 29.597 29.762 0.022 0.000 1.673 60 H HN -0.047 nan 8.280 nan 0.000 0.157 61 A N 0.574 123.498 122.820 0.172 0.000 2.067 61 A HA -0.067 4.254 4.320 0.001 0.000 0.217 61 A C 0.238 177.866 177.584 0.073 0.000 1.156 61 A CA 1.151 53.247 52.037 0.098 0.000 0.683 61 A CB -0.381 18.673 19.000 0.090 0.000 0.808 61 A HN 0.689 nan 8.150 nan 0.000 0.455 62 D N -1.310 119.138 120.400 0.079 0.000 2.746 62 D HA -0.119 4.522 4.640 0.001 0.000 0.241 62 D C 0.141 176.471 176.300 0.051 0.000 1.140 62 D CA 0.835 54.871 54.000 0.060 0.000 0.707 62 D CB -0.975 39.851 40.800 0.044 0.000 1.034 62 D HN 0.461 nan 8.370 nan 0.000 0.423 63 Q N -0.125 119.710 119.800 0.058 0.000 2.086 63 Q HA 0.153 4.493 4.340 0.001 0.000 0.220 63 Q C 1.476 177.511 176.000 0.059 0.000 0.792 63 Q CA -0.345 55.489 55.803 0.051 0.000 1.062 63 Q CB 0.520 29.291 28.738 0.056 0.000 1.198 63 Q HN 0.457 nan 8.270 nan 0.000 0.466 64 L N 0.168 121.429 121.223 0.062 0.000 2.131 64 L HA 0.130 4.470 4.340 0.001 0.000 0.206 64 L C 1.873 178.797 176.870 0.089 0.000 1.087 64 L CA 2.144 57.030 54.840 0.077 0.000 0.767 64 L CB -0.578 41.524 42.059 0.072 0.000 0.917 64 L HN 0.235 nan 8.230 nan 0.000 0.441 65 G N -0.738 108.095 108.800 0.055 0.000 2.440 65 G HA2 -0.229 3.731 3.960 0.001 0.000 0.218 65 G HA3 -0.229 3.731 3.960 0.001 0.000 0.218 65 G C 1.516 176.408 174.900 -0.013 0.000 1.154 65 G CA 0.581 45.696 45.100 0.026 0.000 0.767 65 G HN 0.570 nan 8.290 nan 0.000 0.552 66 G N -0.261 108.531 108.800 -0.013 0.000 2.418 66 G HA2 -0.263 3.698 3.960 0.001 0.000 0.217 66 G HA3 -0.263 3.698 3.960 0.001 0.000 0.217 66 G C 1.636 176.512 174.900 -0.039 0.000 1.158 66 G CA 1.099 46.175 45.100 -0.039 0.000 0.771 66 G HN 0.444 nan 8.290 nan 0.000 0.545 67 Y N 1.484 121.715 120.300 -0.116 0.000 2.181 67 Y HA -0.057 4.493 4.550 0.001 0.000 0.288 67 Y C 2.940 178.750 175.900 -0.150 0.000 1.146 67 Y CA 1.664 59.647 58.100 -0.195 0.000 1.164 67 Y CB -0.090 38.192 38.460 -0.297 0.000 0.982 67 Y HN 0.085 nan 8.280 nan 0.000 0.515 68 R N 0.046 120.543 120.500 -0.005 0.000 2.241 68 R HA -0.106 4.234 4.340 0.001 0.000 0.224 68 R C 2.113 178.404 176.300 -0.015 0.000 1.101 68 R CA 1.333 57.436 56.100 0.004 0.000 0.995 68 R CB -0.397 29.983 30.300 0.133 0.000 0.870 68 R HN 0.450 nan 8.270 nan 0.000 0.463 69 I N -0.069 120.480 120.570 -0.035 0.000 2.208 69 I HA -0.228 3.942 4.170 0.001 0.000 0.245 69 I C 2.500 178.581 176.117 -0.060 0.000 1.097 69 I CA 1.608 62.931 61.300 0.038 0.000 1.363 69 I CB -0.592 37.404 38.000 -0.006 0.000 1.051 69 I HN 0.301 nan 8.210 nan 0.000 0.413 70 G N 0.080 108.750 108.800 -0.217 0.000 2.408 70 G HA2 -0.186 3.775 3.960 0.001 0.000 0.217 70 G HA3 -0.186 3.775 3.960 0.001 0.000 0.217 70 G C 1.516 176.254 174.900 -0.270 0.000 1.150 70 G CA 0.385 45.328 45.100 -0.262 0.000 0.776 70 G HN 0.400 nan 8.290 nan 0.000 0.542 71 E N -0.312 119.696 120.200 -0.321 0.000 2.051 71 E HA -0.118 4.232 4.350 0.001 0.000 0.192 71 E C 2.392 178.761 176.600 -0.385 0.000 0.991 71 E CA 0.836 57.047 56.400 -0.316 0.000 0.799 71 E CB -0.189 29.390 29.700 -0.202 0.000 0.748 71 E HN 0.336 nan 8.360 nan 0.000 0.449 72 L N 1.070 122.193 121.223 -0.167 0.000 2.046 72 L HA -0.147 4.193 4.340 0.001 0.000 0.208 72 L C 2.236 179.045 176.870 -0.102 0.000 1.077 72 L CA 1.890 56.691 54.840 -0.065 0.000 0.747 72 L CB -0.713 41.408 42.059 0.103 0.000 0.896 72 L HN 0.027 nan 8.230 nan 0.000 0.432 73 T N -0.132 114.369 114.554 -0.089 0.000 2.746 73 T HA -0.171 4.180 4.350 0.001 0.000 0.267 73 T C 1.908 176.548 174.700 -0.100 0.000 1.039 73 T CA 1.403 63.457 62.100 -0.077 0.000 1.142 73 T CB -0.529 68.302 68.868 -0.061 0.000 0.866 73 T HN 0.533 nan 8.240 nan 0.000 0.444 74 A N 1.450 124.187 122.820 -0.137 0.000 1.877 74 A HA 0.123 4.444 4.320 0.001 0.000 0.216 74 A C 2.649 180.154 177.584 -0.131 0.000 1.186 74 A CA 1.928 53.888 52.037 -0.130 0.000 0.620 74 A CB -1.160 17.752 19.000 -0.147 0.000 0.822 74 A HN 0.510 nan 8.150 nan 0.000 0.443 75 A N -0.224 122.479 122.820 -0.195 0.000 1.877 75 A HA -0.066 4.254 4.320 0.001 0.000 0.216 75 A C 2.187 179.727 177.584 -0.074 0.000 1.186 75 A CA 1.544 53.494 52.037 -0.146 0.000 0.620 75 A CB -0.704 18.169 19.000 -0.211 0.000 0.822 75 A HN 0.472 nan 8.150 nan 0.000 0.443 76 L N -1.007 120.175 121.223 -0.068 0.000 2.042 76 L HA -0.220 4.121 4.340 0.001 0.000 0.210 76 L C 2.905 179.740 176.870 -0.059 0.000 1.076 76 L CA 1.366 56.171 54.840 -0.059 0.000 0.749 76 L CB -0.497 41.528 42.059 -0.056 0.000 0.893 76 L HN 0.350 nan 8.230 nan 0.000 0.432 77 R N -0.122 120.343 120.500 -0.059 0.000 2.096 77 R HA -0.135 4.205 4.340 0.001 0.000 0.235 77 R C 2.321 178.594 176.300 -0.046 0.000 1.127 77 R CA 1.411 57.481 56.100 -0.050 0.000 0.968 77 R CB -0.533 29.738 30.300 -0.049 0.000 0.861 77 R HN 0.375 nan 8.270 nan 0.000 0.440 78 A N 0.993 123.784 122.820 -0.048 0.000 2.019 78 A HA -0.084 4.236 4.320 0.001 0.000 0.219 78 A C 2.038 179.600 177.584 -0.037 0.000 1.164 78 A CA 1.045 53.060 52.037 -0.038 0.000 0.644 78 A CB -0.316 18.663 19.000 -0.035 0.000 0.805 78 A HN 0.202 nan 8.150 nan 0.000 0.449 79 L N -1.551 119.645 121.223 -0.046 0.000 2.592 79 L HA 0.238 4.578 4.340 0.001 0.000 0.227 79 L C 1.576 178.414 176.870 -0.054 0.000 1.127 79 L CA 0.485 55.294 54.840 -0.052 0.000 0.884 79 L CB -0.172 41.845 42.059 -0.071 0.000 1.065 79 L HN 0.556 nan 8.230 nan 0.000 0.457 80 G N 0.306 109.076 108.800 -0.051 0.000 2.141 80 G HA2 -0.229 3.731 3.960 0.001 0.000 0.242 80 G HA3 -0.229 3.731 3.960 0.001 0.000 0.242 80 G C 0.073 174.934 174.900 -0.064 0.000 0.982 80 G CA -0.081 44.987 45.100 -0.052 0.000 0.662 80 G HN 0.103 nan 8.290 nan 0.000 0.527 81 V N 1.214 121.087 119.914 -0.068 0.000 2.394 81 V HA 0.477 4.597 4.120 0.001 0.000 0.282 81 V C 1.516 177.579 176.094 -0.052 0.000 1.031 81 V CA 0.576 62.830 62.300 -0.076 0.000 0.881 81 V CB 1.556 33.334 31.823 -0.076 0.000 0.982 81 V HN 0.253 nan 8.190 nan 0.000 0.451 82 S N 3.105 118.780 115.700 -0.042 0.000 2.423 82 S HA 0.225 4.696 4.470 0.001 0.000 0.231 82 S C 0.620 175.211 174.600 -0.015 0.000 1.014 82 S CA 1.025 59.211 58.200 -0.024 0.000 0.965 82 S CB 0.093 63.286 63.200 -0.012 0.000 0.785 82 S HN 1.039 nan 8.310 nan 0.000 0.495 83 A N 1.014 123.831 122.820 -0.006 0.000 2.605 83 A HA 0.636 4.956 4.320 0.001 0.000 0.294 83 A C -3.104 174.470 177.584 -0.017 0.000 1.062 83 A CA -1.440 50.593 52.037 -0.005 0.000 0.682 83 A CB 0.610 19.617 19.000 0.012 0.000 1.278 83 A HN 0.035 nan 8.150 nan 0.000 0.410 84 P HA 0.644 nan 4.420 nan 0.000 0.276 84 P C -0.922 176.298 177.300 -0.133 0.000 1.244 84 P CA -0.091 62.922 63.100 -0.145 0.000 0.801 84 P CB 0.710 32.267 31.700 -0.238 0.000 1.006 85 I N 1.483 121.928 120.570 -0.208 0.000 2.447 85 I HA 0.275 4.445 4.170 0.001 0.000 0.287 85 I C -0.614 175.371 176.117 -0.220 0.000 1.023 85 I CA -0.831 60.396 61.300 -0.121 0.000 1.083 85 I CB 1.335 39.303 38.000 -0.053 0.000 1.245 85 I HN 0.234 nan 8.210 nan 0.000 0.434 86 Y N 5.641 125.949 120.300 0.014 0.000 2.330 86 Y HA 0.365 4.916 4.550 0.001 0.000 0.336 86 Y C 0.080 175.996 175.900 0.026 0.000 1.036 86 Y CA -0.740 57.369 58.100 0.014 0.000 1.125 86 Y CB 1.479 39.937 38.460 -0.003 0.000 1.194 86 Y HN 0.402 nan 8.280 nan 0.000 0.469 87 L N 3.659 124.999 121.223 0.195 0.000 2.534 87 L HA 0.301 4.642 4.340 0.001 0.000 0.271 87 L C 1.110 178.134 176.870 0.256 0.000 1.178 87 L CA 1.263 56.238 54.840 0.226 0.000 0.907 87 L CB -0.191 42.020 42.059 0.255 0.000 1.164 87 L HN 0.930 nan 8.230 nan 0.000 0.482 88 G N 2.456 111.362 108.800 0.176 0.000 2.162 88 G HA2 0.033 3.993 3.960 0.001 0.000 0.260 88 G HA3 0.033 3.993 3.960 0.001 0.000 0.260 88 G C 0.807 175.632 174.900 -0.125 0.000 0.976 88 G CA 0.108 45.192 45.100 -0.027 0.000 0.655 88 G HN 2.048 nan 8.290 nan 0.000 0.533 89 G N -1.313 107.474 108.800 -0.020 0.000 2.712 89 G HA2 0.479 4.439 3.960 0.001 0.000 0.686 89 G HA3 0.479 4.439 3.960 0.001 0.000 0.686 89 G C 0.217 175.090 174.900 -0.043 0.000 1.181 89 G CA 0.774 45.859 45.100 -0.026 0.000 0.762 89 G HN 2.199 nan 8.290 nan 0.000 0.641 90 A N 0.613 123.408 122.820 -0.040 0.000 2.537 90 A HA 0.653 4.973 4.320 0.001 0.000 0.260 90 A C 1.980 179.418 177.584 -0.245 0.000 1.082 90 A CA 2.189 54.077 52.037 -0.248 0.000 0.765 90 A CB -0.297 18.535 19.000 -0.279 0.000 1.019 90 A HN 2.962 nan 8.150 nan 0.000 0.507 91 G N 2.171 110.810 108.800 -0.268 0.000 2.176 91 G HA2 -0.284 3.677 3.960 0.001 0.000 0.232 91 G HA3 -0.284 3.677 3.960 0.001 0.000 0.232 91 G C 1.114 175.902 174.900 -0.188 0.000 0.986 91 G CA 0.864 45.851 45.100 -0.189 0.000 0.643 91 G HN 0.983 nan 8.290 nan 0.000 0.522 92 R N -0.450 119.887 120.500 -0.272 0.000 2.082 92 R HA 0.014 4.354 4.340 0.001 0.000 0.234 92 R C 0.618 176.576 176.300 -0.571 0.000 1.136 92 R CA 1.883 57.651 56.100 -0.553 0.000 0.935 92 R CB -0.089 29.673 30.300 -0.897 0.000 0.842 92 R HN 0.426 nan 8.270 nan 0.000 0.430 93 W N 0.825 122.156 121.300 0.051 0.000 2.656 93 W HA 0.439 5.099 4.660 0.001 0.000 0.327 93 W C -0.256 176.308 176.519 0.075 0.000 1.041 93 W CA -1.103 56.303 57.345 0.102 0.000 1.229 93 W CB 0.838 30.424 29.460 0.210 0.000 1.397 93 W HN 0.068 nan 8.180 nan 0.000 0.479 94 R N 3.086 123.780 120.500 0.323 0.000 2.404 94 R HA 0.139 4.479 4.340 0.001 0.000 0.291 94 R C 0.438 176.896 176.300 0.263 0.000 1.025 94 R CA -0.357 55.874 56.100 0.218 0.000 0.991 94 R CB 0.813 31.210 30.300 0.161 0.000 1.053 94 R HN 0.465 nan 8.270 nan 0.000 0.479 95 D N 1.865 122.409 120.400 0.240 0.000 2.360 95 D HA 0.011 4.652 4.640 0.001 0.000 0.242 95 D C -0.866 175.585 176.300 0.252 0.000 1.184 95 D CA -0.225 53.957 54.000 0.305 0.000 0.930 95 D CB 1.031 42.048 40.800 0.361 0.000 1.161 95 D HN 0.253 nan 8.370 nan 0.000 0.447 96 S N -0.170 115.711 115.700 0.301 0.000 2.474 96 S HA 0.592 5.063 4.470 0.001 0.000 0.320 96 S C 0.278 175.005 174.600 0.211 0.000 1.067 96 S CA -0.726 57.596 58.200 0.203 0.000 1.127 96 S CB 1.048 64.335 63.200 0.145 0.000 0.971 96 S HN 0.657 nan 8.310 nan 0.000 0.472 97 G N 1.641 110.516 108.800 0.126 0.000 3.251 97 G HA2 0.480 4.440 3.960 0.001 0.000 0.248 97 G HA3 0.480 4.440 3.960 0.001 0.000 0.248 97 G C 0.579 175.504 174.900 0.041 0.000 1.320 97 G CA -0.598 44.559 45.100 0.094 0.000 0.982 97 G HN 0.446 nan 8.290 nan 0.000 0.575 98 M N 0.113 119.733 119.600 0.034 0.000 2.388 98 M HA 0.248 4.729 4.480 0.001 0.000 0.265 98 M C 1.424 177.740 176.300 0.027 0.000 1.088 98 M CA 0.255 55.568 55.300 0.021 0.000 1.134 98 M CB -0.916 31.698 32.600 0.023 0.000 1.384 98 M HN 0.513 nan 8.290 nan 0.000 0.447 105 S N 0.755 116.478 115.700 0.038 0.000 2.548 105 S HA 0.250 4.720 4.470 0.001 0.000 0.276 105 S C -0.411 174.224 174.600 0.058 0.000 1.129 105 S CA -0.487 57.745 58.200 0.052 0.000 0.931 105 S CB 1.969 65.211 63.200 0.069 0.000 1.068 105 S HN 0.644 nan 8.310 nan 0.000 0.480 106 Q N 1.905 121.742 119.800 0.062 0.000 2.280 106 Q HA 0.229 4.569 4.340 0.001 0.000 0.201 106 Q C 0.790 176.854 176.000 0.108 0.000 0.890 106 Q CA -0.026 55.819 55.803 0.070 0.000 0.947 106 Q CB 0.287 29.057 28.738 0.053 0.000 1.081 106 Q HN 0.649 nan 8.270 nan 0.000 0.502 107 R N -0.765 119.816 120.500 0.136 0.000 2.637 107 R HA 0.298 4.638 4.340 0.001 0.000 0.446 107 R C -0.581 175.910 176.300 0.319 0.000 1.024 107 R CA -0.478 55.760 56.100 0.231 0.000 1.080 107 R CB 0.432 30.826 30.300 0.155 0.000 1.421 107 R HN -0.108 nan 8.270 nan 0.000 0.593 108 R N 0.598 121.230 120.500 0.220 0.000 2.537 108 R HA 0.038 4.378 4.340 0.001 0.000 0.280 108 R C 0.374 176.814 176.300 0.233 0.000 1.058 108 R CA -0.318 55.910 56.100 0.214 0.000 1.057 108 R CB 0.329 30.696 30.300 0.112 0.000 0.973 108 R HN 0.099 nan 8.270 nan 0.000 0.438 109 F N 4.130 124.137 119.950 0.094 0.000 2.120 109 F HA -0.237 4.290 4.527 0.001 0.000 0.300 109 F C 1.982 177.573 175.800 -0.349 0.000 1.095 109 F CA 2.077 60.035 58.000 -0.069 0.000 1.249 109 F CB -0.424 38.615 39.000 0.066 0.000 0.995 109 F HN 0.388 nan 8.300 nan 0.000 0.480 110 V N -1.975 117.697 119.914 -0.404 0.000 2.594 110 V HA -0.199 3.922 4.120 0.001 0.000 0.253 110 V C 1.473 177.211 176.094 -0.592 0.000 1.069 110 V CA 2.263 64.044 62.300 -0.864 0.000 1.082 110 V CB -0.909 30.659 31.823 -0.425 0.000 0.680 110 V HN 0.247 nan 8.190 nan 0.000 0.469 111 D N 1.092 121.325 120.400 -0.278 0.000 2.339 111 D HA 0.354 4.995 4.640 0.001 0.000 0.217 111 D C 1.127 177.367 176.300 -0.102 0.000 1.050 111 D CA 0.819 54.736 54.000 -0.140 0.000 0.856 111 D CB 0.290 41.066 40.800 -0.039 0.000 0.922 111 D HN 0.666 nan 8.370 nan 0.000 0.518 112 A N 1.161 123.869 122.820 -0.187 0.000 2.483 112 A HA 0.030 4.350 4.320 0.001 0.000 0.238 112 A C 0.338 177.868 177.584 -0.090 0.000 1.070 112 A CA -0.226 51.716 52.037 -0.158 0.000 0.770 112 A CB 0.280 18.915 19.000 -0.609 0.000 1.008 112 A HN -0.057 nan 8.150 nan 0.000 0.497 113 D N 2.186 122.598 120.400 0.021 0.000 2.412 113 D HA 0.148 4.789 4.640 0.001 0.000 0.257 113 D C -1.564 174.730 176.300 -0.009 0.000 1.217 113 D CA -1.516 52.504 54.000 0.034 0.000 0.897 113 D CB 0.814 41.674 40.800 0.099 0.000 1.132 113 D HN 0.121 nan 8.370 nan 0.000 0.493 114 P HA -0.111 nan 4.420 nan 0.000 0.219 114 P C 1.168 178.473 177.300 0.010 0.000 1.146 114 P CA 1.045 64.119 63.100 -0.043 0.000 0.808 114 P CB 0.190 31.870 31.700 -0.034 0.000 0.779 115 R N -0.433 120.094 120.500 0.045 0.000 2.096 115 R HA -0.135 4.205 4.340 0.001 0.000 0.235 115 R C 2.378 178.758 176.300 0.133 0.000 1.127 115 R CA 1.349 57.499 56.100 0.084 0.000 0.968 115 R CB -0.490 29.846 30.300 0.059 0.000 0.861 115 R HN 0.394 nan 8.270 nan 0.000 0.440 116 Q N -0.638 119.249 119.800 0.145 0.000 2.096 116 Q HA -0.076 4.264 4.340 0.001 0.000 0.197 116 Q C 2.191 178.345 176.000 0.256 0.000 0.964 116 Q CA 1.793 57.755 55.803 0.265 0.000 0.838 116 Q CB 0.093 29.091 28.738 0.434 0.000 0.906 116 Q HN 0.464 nan 8.270 nan 0.000 0.444 117 T N -1.404 113.141 114.554 -0.014 0.000 2.770 117 T HA -0.045 4.305 4.350 0.001 0.000 0.263 117 T C 2.074 176.785 174.700 0.017 0.000 1.039 117 T CA 1.006 63.030 62.100 -0.128 0.000 1.142 117 T CB -0.622 68.049 68.868 -0.329 0.000 0.868 117 T HN -0.002 nan 8.240 nan 0.000 0.435 118 V N 2.111 122.022 119.914 -0.005 0.000 2.358 118 V HA 0.018 4.139 4.120 0.001 0.000 0.246 118 V C 3.097 179.184 176.094 -0.012 0.000 1.047 118 V CA 1.793 64.080 62.300 -0.022 0.000 1.035 118 V CB -1.528 30.290 31.823 -0.009 0.000 0.658 118 V HN 0.679 nan 8.190 nan 0.000 0.452 119 G N -0.251 108.629 108.800 0.133 0.000 2.418 119 G HA2 -0.219 3.741 3.960 0.001 0.000 0.217 119 G HA3 -0.219 3.741 3.960 0.001 0.000 0.217 119 G C 1.791 176.751 174.900 0.100 0.000 1.158 119 G CA 1.095 46.300 45.100 0.174 0.000 0.771 119 G HN 0.599 nan 8.290 nan 0.000 0.545 120 A N 0.369 123.279 122.820 0.149 0.000 1.883 120 A HA -0.008 4.313 4.320 0.001 0.000 0.217 120 A C 2.371 179.996 177.584 0.069 0.000 1.186 120 A CA 1.816 53.943 52.037 0.149 0.000 0.624 120 A CB -0.502 18.670 19.000 0.287 0.000 0.822 120 A HN 0.419 nan 8.150 nan 0.000 0.444 121 L N -0.344 120.903 121.223 0.040 0.000 2.072 121 L HA -0.042 4.298 4.340 0.001 0.000 0.205 121 L C 2.431 179.254 176.870 -0.077 0.000 1.079 121 L CA 1.552 56.383 54.840 -0.014 0.000 0.752 121 L CB -0.501 41.545 42.059 -0.022 0.000 0.906 121 L HN 0.152 nan 8.230 nan 0.000 0.436 122 V N 0.130 119.961 119.914 -0.138 0.000 2.324 122 V HA -0.354 3.767 4.120 0.001 0.000 0.250 122 V C 2.792 178.821 176.094 -0.109 0.000 1.060 122 V CA 1.739 63.920 62.300 -0.198 0.000 1.042 122 V CB -1.325 30.217 31.823 -0.469 0.000 0.650 122 V HN 0.600 nan 8.190 nan 0.000 0.450 123 A N -0.231 122.554 122.820 -0.059 0.000 1.908 123 A HA -0.211 4.110 4.320 0.001 0.000 0.218 123 A C 2.172 179.721 177.584 -0.058 0.000 1.181 123 A CA 2.118 54.136 52.037 -0.032 0.000 0.627 123 A CB -0.565 18.437 19.000 0.004 0.000 0.818 123 A HN 0.521 nan 8.150 nan 0.000 0.445 124 I N -0.396 120.138 120.570 -0.060 0.000 2.163 124 I HA -0.282 3.888 4.170 0.001 0.000 0.243 124 I C 2.347 178.392 176.117 -0.121 0.000 1.085 124 I CA 1.509 62.755 61.300 -0.090 0.000 1.347 124 I CB -0.326 37.633 38.000 -0.069 0.000 1.044 124 I HN 0.318 nan 8.210 nan 0.000 0.408 125 I N 0.279 120.786 120.570 -0.104 0.000 2.179 125 I HA -0.282 3.888 4.170 0.001 0.000 0.242 125 I C 2.642 178.673 176.117 -0.143 0.000 1.088 125 I CA 1.424 62.662 61.300 -0.103 0.000 1.357 125 I CB -0.401 37.565 38.000 -0.057 0.000 1.051 125 I HN 0.148 nan 8.210 nan 0.000 0.409 126 R N 0.261 120.705 120.500 -0.094 0.000 2.152 126 R HA -0.192 4.149 4.340 0.001 0.000 0.232 126 R C 2.127 178.325 176.300 -0.171 0.000 1.117 126 R CA 1.240 57.286 56.100 -0.091 0.000 0.981 126 R CB -0.218 30.067 30.300 -0.025 0.000 0.870 126 R HN 0.486 nan 8.270 nan 0.000 0.451 127 E N 0.700 120.797 120.200 -0.171 0.000 2.033 127 E HA -0.145 4.205 4.350 0.001 0.000 0.189 127 E C 1.824 178.271 176.600 -0.255 0.000 0.979 127 E CA 0.557 56.849 56.400 -0.180 0.000 0.802 127 E CB 0.078 29.692 29.700 -0.142 0.000 0.763 127 E HN 0.122 nan 8.360 nan 0.000 0.449 128 L N 1.207 122.260 121.223 -0.283 0.000 2.156 128 L HA 0.063 4.404 4.340 0.001 0.000 0.208 128 L C 0.388 176.974 176.870 -0.473 0.000 1.095 128 L CA 1.240 55.894 54.840 -0.311 0.000 0.770 128 L CB -0.103 41.799 42.059 -0.263 0.000 0.914 128 L HN 0.095 nan 8.230 nan 0.000 0.439 129 R N -0.479 119.588 120.500 -0.722 0.000 3.205 129 R HA -0.124 4.216 4.340 0.001 0.000 0.249 129 R C -2.178 173.480 176.300 -1.070 0.000 0.937 129 R CA 0.408 55.539 56.100 -1.614 0.000 0.641 129 R CB -2.170 26.985 30.300 -1.908 0.000 1.114 129 R HN 0.401 nan 8.270 nan 0.000 0.451 130 P HA -0.034 nan 4.420 nan 0.000 0.271 130 P C 0.115 177.511 177.300 0.160 0.000 1.216 130 P CA 0.236 63.280 63.100 -0.095 0.000 0.776 130 P CB 0.537 32.227 31.700 -0.016 0.000 0.881 131 H N 0.347 119.566 119.070 0.248 0.000 2.395 131 H HA 0.053 4.609 4.556 0.001 0.000 0.299 131 H C 0.528 175.944 175.328 0.146 0.000 1.070 131 H CA 1.025 57.239 56.048 0.276 0.000 1.356 131 H CB 0.176 30.101 29.762 0.271 0.000 1.401 131 H HN 0.106 nan 8.280 nan 0.000 0.524 132 V N 1.064 121.074 119.914 0.160 0.000 2.656 132 V HA 0.330 4.450 4.120 0.001 0.000 0.307 132 V C -0.695 175.379 176.094 -0.035 0.000 1.051 132 V CA -0.864 61.469 62.300 0.055 0.000 0.893 132 V CB 2.690 34.481 31.823 -0.054 0.000 0.999 132 V HN -0.108 nan 8.190 nan 0.000 0.426 133 V N 4.661 124.587 119.914 0.020 0.000 2.604 133 V HA 0.634 4.754 4.120 0.001 0.000 0.305 133 V C -0.551 175.585 176.094 0.070 0.000 1.043 133 V CA -0.579 61.712 62.300 -0.014 0.000 0.888 133 V CB 2.214 34.029 31.823 -0.015 0.000 0.995 133 V HN 0.610 nan 8.190 nan 0.000 0.429 134 V N 3.467 123.286 119.914 -0.157 0.000 2.540 134 V HA 0.809 4.929 4.120 0.001 0.000 0.302 134 V C -0.035 176.025 176.094 -0.056 0.000 1.035 134 V CA -0.117 62.127 62.300 -0.093 0.000 0.873 134 V CB 1.998 33.612 31.823 -0.349 0.000 0.992 134 V HN 1.006 nan 8.190 nan 0.000 0.428 135 T N 2.281 116.843 114.554 0.013 0.000 2.645 135 T HA 0.591 4.941 4.350 0.001 0.000 0.300 135 T C -1.357 173.217 174.700 -0.211 0.000 1.210 135 T CA -0.387 61.564 62.100 -0.248 0.000 1.034 135 T CB 1.015 69.829 68.868 -0.090 0.000 1.537 135 T HN 0.339 nan 8.240 nan 0.000 0.492 136 Y N 2.274 122.585 120.300 0.018 0.000 2.330 136 Y HA 0.327 4.878 4.550 0.001 0.000 0.341 136 Y C 1.305 177.135 175.900 -0.117 0.000 1.278 136 Y CA -0.541 57.557 58.100 -0.002 0.000 1.453 136 Y CB 0.170 38.625 38.460 -0.008 0.000 1.342 136 Y HN 0.664 nan 8.280 nan 0.000 0.590 137 D N 1.043 121.358 120.400 -0.141 0.000 2.393 137 D HA 0.031 4.672 4.640 0.001 0.000 0.246 137 D C -2.126 173.593 176.300 -0.968 0.000 1.275 137 D CA -1.970 51.513 54.000 -0.862 0.000 0.979 137 D CB 0.160 40.716 40.800 -0.407 0.000 1.101 137 D HN 0.192 nan 8.370 nan 0.000 0.505 138 P HA -0.061 nan 4.420 nan 0.000 0.221 138 P C 0.448 177.353 177.300 -0.658 0.000 1.145 138 P CA 0.964 63.277 63.100 -1.312 0.000 0.795 138 P CB 0.078 31.312 31.700 -0.777 0.000 0.775 139 N N -1.315 117.100 118.700 -0.475 0.000 2.322 139 N HA 0.081 4.821 4.740 0.001 0.000 0.194 139 N C 1.242 176.555 175.510 -0.329 0.000 1.126 139 N CA 0.896 53.695 53.050 -0.417 0.000 0.845 139 N CB -0.236 37.924 38.487 -0.544 0.000 0.976 139 N HN 0.082 nan 8.380 nan 0.000 0.475 140 G N 0.431 109.103 108.800 -0.214 0.000 2.168 140 G HA2 -0.272 3.688 3.960 0.001 0.000 0.257 140 G HA3 -0.272 3.688 3.960 0.001 0.000 0.257 140 G C 0.958 175.824 174.900 -0.058 0.000 0.997 140 G CA 0.842 45.879 45.100 -0.104 0.000 0.708 140 G HN 0.731 nan 8.290 nan 0.000 0.520 141 G N -0.585 108.220 108.800 0.009 0.000 3.594 141 G HA2 -0.248 3.713 3.960 0.001 0.000 0.285 141 G HA3 -0.248 3.713 3.960 0.001 0.000 0.285 141 G C 0.581 175.554 174.900 0.122 0.000 1.551 141 G CA 0.745 45.929 45.100 0.140 0.000 1.061 141 G HN 1.511 nan 8.290 nan 0.000 0.624 142 Y N 3.418 123.690 120.300 -0.046 0.000 2.756 142 Y HA 0.457 5.008 4.550 0.001 0.000 0.300 142 Y C 1.668 177.468 175.900 -0.166 0.000 1.113 142 Y CA 0.453 58.520 58.100 -0.056 0.000 1.291 142 Y CB -0.012 38.477 38.460 0.049 0.000 1.175 142 Y HN 1.829 nan 8.280 nan 0.000 0.534 143 G N 0.420 109.032 108.800 -0.313 0.000 2.162 143 G HA2 -0.373 3.587 3.960 0.001 0.000 0.260 143 G HA3 -0.373 3.587 3.960 0.001 0.000 0.260 143 G C 0.169 174.945 174.900 -0.206 0.000 0.976 143 G CA 0.351 45.245 45.100 -0.343 0.000 0.655 143 G HN 0.663 nan 8.290 nan 0.000 0.533 144 H N 1.455 120.371 119.070 -0.256 0.000 3.004 144 H HA 0.325 4.881 4.556 0.001 0.000 0.316 144 H C -0.396 174.855 175.328 -0.128 0.000 1.014 144 H CA -0.336 55.575 56.048 -0.228 0.000 1.454 144 H CB 1.055 30.568 29.762 -0.414 0.000 1.472 144 H HN 0.084 nan 8.280 nan 0.000 0.571 145 P HA -0.207 nan 4.420 nan 0.000 0.216 145 P C 0.809 178.245 177.300 0.226 0.000 1.150 145 P CA 1.330 64.469 63.100 0.065 0.000 0.843 145 P CB 0.330 32.020 31.700 -0.017 0.000 0.787 146 D N -1.886 118.790 120.400 0.459 0.000 2.178 146 D HA -0.136 4.504 4.640 0.001 0.000 0.202 146 D C 1.962 178.487 176.300 0.376 0.000 0.974 146 D CA 1.031 55.286 54.000 0.426 0.000 0.841 146 D CB -0.641 40.360 40.800 0.334 0.000 0.953 146 D HN 0.440 nan 8.370 nan 0.000 0.478 147 H N -0.144 118.948 119.070 0.036 0.000 2.363 147 H HA -0.008 4.548 4.556 0.001 0.000 0.301 147 H C 2.269 177.608 175.328 0.018 0.000 1.074 147 H CA 0.401 56.320 56.048 -0.215 0.000 1.354 147 H CB 0.431 29.788 29.762 -0.675 0.000 1.397 147 H HN -0.060 nan 8.280 nan 0.000 0.516 148 V N 0.576 120.572 119.914 0.137 0.000 2.343 148 V HA -0.282 3.839 4.120 0.001 0.000 0.247 148 V C 2.152 178.340 176.094 0.157 0.000 1.051 148 V CA 2.140 64.483 62.300 0.072 0.000 1.036 148 V CB -0.553 31.260 31.823 -0.017 0.000 0.654 148 V HN 0.450 nan 8.190 nan 0.000 0.451 149 H N 0.196 119.302 119.070 0.060 0.000 2.395 149 H HA -0.105 4.452 4.556 0.001 0.000 0.299 149 H C 2.373 177.733 175.328 0.053 0.000 1.070 149 H CA 2.001 58.012 56.048 -0.062 0.000 1.356 149 H CB -0.156 29.424 29.762 -0.305 0.000 1.401 149 H HN 0.356 nan 8.280 nan 0.000 0.524 150 T N -0.992 113.785 114.554 0.373 0.000 2.720 150 T HA -0.227 4.124 4.350 0.001 0.000 0.268 150 T C 1.683 176.519 174.700 0.227 0.000 1.037 150 T CA 1.790 64.120 62.100 0.383 0.000 1.144 150 T CB -0.471 68.683 68.868 0.476 0.000 0.864 150 T HN 0.614 nan 8.240 nan 0.000 0.444 151 H N 0.849 120.020 119.070 0.168 0.000 2.321 151 H HA -0.083 4.474 4.556 0.001 0.000 0.300 151 H C 2.246 177.592 175.328 0.031 0.000 1.087 151 H CA 2.068 58.170 56.048 0.091 0.000 1.319 151 H CB -0.390 29.378 29.762 0.011 0.000 1.379 151 H HN 0.179 nan 8.280 nan 0.000 0.501 152 T N 0.021 114.652 114.554 0.128 0.000 2.684 152 T HA -0.172 4.178 4.350 0.001 0.000 0.267 152 T C 2.217 176.826 174.700 -0.152 0.000 1.036 152 T CA 1.581 63.671 62.100 -0.017 0.000 1.148 152 T CB -0.574 68.225 68.868 -0.115 0.000 0.863 152 T HN 0.159 nan 8.240 nan 0.000 0.436 153 V N 1.495 121.266 119.914 -0.239 0.000 2.343 153 V HA -0.191 3.929 4.120 0.001 0.000 0.247 153 V C 2.800 178.824 176.094 -0.117 0.000 1.051 153 V CA 2.085 64.264 62.300 -0.201 0.000 1.036 153 V CB -1.114 30.605 31.823 -0.173 0.000 0.654 153 V HN 0.547 nan 8.190 nan 0.000 0.451 154 T N -0.713 113.792 114.554 -0.080 0.000 2.777 154 T HA -0.179 4.172 4.350 0.001 0.000 0.266 154 T C 1.972 176.565 174.700 -0.179 0.000 1.040 154 T CA 1.984 64.023 62.100 -0.100 0.000 1.141 154 T CB -0.382 68.474 68.868 -0.019 0.000 0.868 154 T HN 0.528 nan 8.240 nan 0.000 0.444 155 T N 2.154 116.638 114.554 -0.117 0.000 2.652 155 T HA -0.110 4.241 4.350 0.001 0.000 0.267 155 T C 2.388 177.022 174.700 -0.111 0.000 1.039 155 T CA 1.359 63.425 62.100 -0.057 0.000 1.153 155 T CB -0.629 68.210 68.868 -0.047 0.000 0.863 155 T HN 0.438 nan 8.240 nan 0.000 0.428 156 A N 1.352 124.113 122.820 -0.099 0.000 1.908 156 A HA 0.102 4.422 4.320 0.001 0.000 0.218 156 A C 2.632 180.139 177.584 -0.128 0.000 1.181 156 A CA 1.969 53.953 52.037 -0.087 0.000 0.627 156 A CB -1.098 17.858 19.000 -0.074 0.000 0.818 156 A HN 0.527 nan 8.150 nan 0.000 0.445 157 A N -0.756 121.962 122.820 -0.170 0.000 1.930 157 A HA 0.043 4.364 4.320 0.001 0.000 0.217 157 A C 2.219 179.661 177.584 -0.236 0.000 1.175 157 A CA 1.678 53.591 52.037 -0.207 0.000 0.627 157 A CB -0.797 18.092 19.000 -0.185 0.000 0.815 157 A HN 0.368 nan 8.150 nan 0.000 0.443 158 V N -0.233 119.488 119.914 -0.321 0.000 2.358 158 V HA -0.217 3.903 4.120 0.001 0.000 0.246 158 V C 3.046 178.991 176.094 -0.249 0.000 1.047 158 V CA 1.852 63.919 62.300 -0.388 0.000 1.035 158 V CB -1.121 30.216 31.823 -0.809 0.000 0.658 158 V HN 0.613 nan 8.190 nan 0.000 0.452 159 A N 0.049 122.754 122.820 -0.191 0.000 1.858 159 A HA -0.116 4.204 4.320 0.001 0.000 0.216 159 A C 2.392 179.925 177.584 -0.085 0.000 1.190 159 A CA 2.150 54.122 52.037 -0.108 0.000 0.617 159 A CB -0.842 18.121 19.000 -0.062 0.000 0.827 159 A HN 0.564 nan 8.150 nan 0.000 0.443 160 A N -0.407 122.361 122.820 -0.087 0.000 1.968 160 A HA 0.268 4.588 4.320 0.001 0.000 0.217 160 A C 2.416 179.958 177.584 -0.071 0.000 1.169 160 A CA 1.694 53.703 52.037 -0.048 0.000 0.638 160 A CB -0.867 18.108 19.000 -0.043 0.000 0.812 160 A HN 1.063 nan 8.150 nan 0.000 0.446 161 A N -0.330 122.416 122.820 -0.123 0.000 2.024 161 A HA 0.094 4.414 4.320 0.001 0.000 0.220 161 A C 2.289 179.859 177.584 -0.023 0.000 1.164 161 A CA 1.813 53.806 52.037 -0.072 0.000 0.643 161 A CB -1.160 17.806 19.000 -0.056 0.000 0.806 161 A HN 0.681 nan 8.150 nan 0.000 0.451 162 G N -1.901 106.863 108.800 -0.060 0.000 2.422 162 G HA2 0.292 4.253 3.960 0.001 0.000 0.218 162 G HA3 0.292 4.253 3.960 0.001 0.000 0.218 162 G C 0.481 175.363 174.900 -0.030 0.000 1.140 162 G CA 1.342 46.401 45.100 -0.069 0.000 0.775 162 G HN 1.104 nan 8.290 nan 0.000 0.545 171 P HA 0.435 nan 4.420 nan 0.000 0.274 171 P C 0.355 177.693 177.300 0.064 0.000 1.260 171 P CA 0.552 63.692 63.100 0.067 0.000 0.793 171 P CB 0.244 31.975 31.700 0.050 0.000 1.048 172 G N 0.002 108.825 108.800 0.039 0.000 2.795 172 G HA2 -0.110 3.850 3.960 0.001 0.000 0.664 172 G HA3 -0.110 3.850 3.960 0.001 0.000 0.664 172 G C -1.199 173.723 174.900 0.036 0.000 1.381 172 G CA -0.796 44.321 45.100 0.028 0.000 0.853 172 G HN 0.598 nan 8.290 nan 0.000 0.545 173 D N 1.596 122.016 120.400 0.033 0.000 2.308 173 D HA 0.470 5.110 4.640 0.001 0.000 0.251 173 D C -1.790 174.556 176.300 0.077 0.000 1.127 173 D CA -0.552 53.477 54.000 0.049 0.000 0.876 173 D CB 0.959 41.789 40.800 0.050 0.000 1.176 173 D HN 0.206 nan 8.370 nan 0.000 0.446 174 P HA 0.001 nan 4.420 nan 0.000 0.265 174 P C -0.596 176.804 177.300 0.166 0.000 1.187 174 P CA -0.085 63.065 63.100 0.082 0.000 0.766 174 P CB 0.472 32.193 31.700 0.035 0.000 0.820 175 W N 3.636 124.895 121.300 -0.067 0.000 2.756 175 W HA 0.242 4.902 4.660 0.000 0.000 0.333 175 W C -1.442 175.022 176.519 -0.092 0.000 1.025 175 W CA -0.577 56.719 57.345 -0.081 0.000 1.246 175 W CB 1.633 31.035 29.460 -0.096 0.000 1.358 175 W HN 0.119 nan 8.180 nan 0.000 0.444 176 T N 4.792 118.963 114.554 -0.639 0.000 2.723 176 T HA 0.139 4.489 4.350 0.001 0.000 0.297 176 T C 0.171 174.350 174.700 -0.869 0.000 0.925 176 T CA -0.137 61.626 62.100 -0.561 0.000 1.030 176 T CB 1.048 69.674 68.868 -0.404 0.000 0.905 176 T HN 0.210 nan 8.240 nan 0.000 0.502 177 V N 8.388 128.003 119.914 -0.499 0.000 2.493 177 V HA 0.033 4.153 4.120 0.001 0.000 0.292 177 V C -1.064 174.880 176.094 -0.250 0.000 1.016 177 V CA -1.010 61.117 62.300 -0.289 0.000 1.097 177 V CB 0.889 32.646 31.823 -0.110 0.000 0.947 177 V HN 0.748 nan 8.190 nan 0.000 0.479 178 P HA -0.095 nan 4.420 nan 0.000 0.215 178 P C -0.087 177.167 177.300 -0.076 0.000 1.157 178 P CA 1.395 64.427 63.100 -0.113 0.000 0.874 178 P CB 0.207 31.918 31.700 0.018 0.000 0.790 179 K N -1.385 118.998 120.400 -0.028 0.000 2.541 179 K HA 0.391 4.711 4.320 0.001 0.000 0.250 179 K C -1.441 175.133 176.600 -0.043 0.000 0.950 179 K CA -0.673 55.549 56.287 -0.108 0.000 0.805 179 K CB 1.858 34.302 32.500 -0.094 0.000 1.166 179 K HN -0.185 nan 8.250 nan 0.000 0.430 180 F N 3.860 123.603 119.950 -0.345 0.000 2.449 180 F HA 0.463 4.990 4.527 0.001 0.000 0.342 180 F C -1.501 174.072 175.800 -0.379 0.000 1.127 180 F CA -1.195 56.656 58.000 -0.249 0.000 0.975 180 F CB 0.616 39.502 39.000 -0.190 0.000 1.146 180 F HN 0.432 nan 8.300 nan 0.000 0.444 181 Y N 3.604 123.760 120.300 -0.239 0.000 2.562 181 Y HA 0.481 5.031 4.550 0.000 0.000 0.343 181 Y C -0.931 174.828 175.900 -0.234 0.000 1.025 181 Y CA -0.791 57.112 58.100 -0.328 0.000 1.082 181 Y CB 1.537 39.920 38.460 -0.128 0.000 1.264 181 Y HN 0.414 nan 8.280 nan 0.000 0.478 182 W N 1.258 122.531 121.300 -0.045 0.000 2.391 182 W HA 0.341 5.002 4.660 0.001 0.000 0.311 182 W C 0.172 176.712 176.519 0.035 0.000 1.087 182 W CA -1.496 55.817 57.345 -0.054 0.000 1.209 182 W CB 1.354 30.766 29.460 -0.081 0.000 1.273 182 W HN 0.286 nan 8.180 nan 0.000 0.482 183 T N 3.583 118.283 114.554 0.243 0.000 2.814 183 T HA 0.463 4.814 4.350 0.001 0.000 0.297 183 T C -0.362 174.317 174.700 -0.035 0.000 0.956 183 T CA -0.099 61.998 62.100 -0.006 0.000 1.123 183 T CB 0.056 68.969 68.868 0.076 0.000 0.902 183 T HN 0.363 nan 8.240 nan 0.000 0.528 184 V N 3.581 123.373 119.914 -0.203 0.000 3.130 184 V HA 0.753 4.873 4.120 0.001 0.000 0.310 184 V C -0.749 175.286 176.094 -0.098 0.000 1.158 184 V CA -1.461 60.740 62.300 -0.166 0.000 1.029 184 V CB 1.765 33.226 31.823 -0.603 0.000 1.057 184 V HN 0.822 nan 8.190 nan 0.000 0.436 185 L N 3.064 124.307 121.223 0.033 0.000 2.313 185 L HA 0.760 5.100 4.340 0.001 0.000 0.282 185 L C 0.778 177.639 176.870 -0.016 0.000 1.092 185 L CA 0.699 55.558 54.840 0.031 0.000 0.831 185 L CB 0.545 42.658 42.059 0.089 0.000 1.159 185 L HN 1.094 nan 8.230 nan 0.000 0.442 186 G N 5.344 114.009 108.800 -0.224 0.000 2.365 186 G HA2 0.242 4.202 3.960 0.001 0.000 0.293 186 G HA3 0.242 4.202 3.960 0.001 0.000 0.293 186 G C 0.647 175.429 174.900 -0.196 0.000 1.128 186 G CA -0.299 44.545 45.100 -0.426 0.000 0.971 186 G HN 0.948 nan 8.290 nan 0.000 0.422 187 L N 3.300 124.491 121.223 -0.053 0.000 2.012 187 L HA -0.143 4.197 4.340 0.001 0.000 0.210 187 L C 2.932 179.797 176.870 -0.008 0.000 1.073 187 L CA 2.518 57.352 54.840 -0.009 0.000 0.748 187 L CB -0.133 41.940 42.059 0.022 0.000 0.891 187 L HN 0.608 nan 8.230 nan 0.000 0.431 188 S N -0.113 115.594 115.700 0.011 0.000 2.383 188 S HA -0.078 4.392 4.470 0.001 0.000 0.227 188 S C 2.118 176.742 174.600 0.040 0.000 1.026 188 S CA 0.698 58.924 58.200 0.043 0.000 0.981 188 S CB -0.735 62.520 63.200 0.092 0.000 0.818 188 S HN 0.558 nan 8.310 nan 0.000 0.472 189 A N 1.887 124.714 122.820 0.011 0.000 1.898 189 A HA 0.108 4.428 4.320 0.001 0.000 0.216 189 A C 2.242 179.846 177.584 0.035 0.000 1.181 189 A CA 1.532 53.600 52.037 0.051 0.000 0.620 189 A CB -0.906 18.146 19.000 0.085 0.000 0.819 189 A HN 0.540 nan 8.150 nan 0.000 0.442 190 L N -0.007 121.214 121.223 -0.002 0.000 2.017 190 L HA -0.092 4.249 4.340 0.001 0.000 0.208 190 L C 2.211 179.087 176.870 0.011 0.000 1.073 190 L CA 1.721 56.563 54.840 0.004 0.000 0.745 190 L CB -0.492 41.560 42.059 -0.011 0.000 0.894 190 L HN 0.427 nan 8.230 nan 0.000 0.432 191 I N -1.009 119.567 120.570 0.011 0.000 2.163 191 I HA -0.327 3.844 4.170 0.001 0.000 0.243 191 I C 2.403 178.534 176.117 0.022 0.000 1.085 191 I CA 1.553 62.861 61.300 0.014 0.000 1.347 191 I CB -0.431 37.578 38.000 0.014 0.000 1.044 191 I HN 0.231 nan 8.210 nan 0.000 0.408 192 S N 0.585 116.304 115.700 0.031 0.000 2.368 192 S HA -0.136 4.335 4.470 0.001 0.000 0.225 192 S C 2.092 176.714 174.600 0.036 0.000 1.030 192 S CA 1.392 59.613 58.200 0.036 0.000 0.999 192 S CB -0.743 62.486 63.200 0.049 0.000 0.844 192 S HN 0.658 nan 8.310 nan 0.000 0.459 193 G N 1.280 110.103 108.800 0.039 0.000 2.418 193 G HA2 -0.050 3.910 3.960 0.001 0.000 0.217 193 G HA3 -0.050 3.910 3.960 0.001 0.000 0.217 193 G C 1.564 176.483 174.900 0.033 0.000 1.158 193 G CA 0.873 45.996 45.100 0.038 0.000 0.771 193 G HN 0.575 nan 8.290 nan 0.000 0.545 194 A N 0.817 123.653 122.820 0.026 0.000 1.933 194 A HA 0.001 4.321 4.320 0.001 0.000 0.218 194 A C 2.426 180.027 177.584 0.028 0.000 1.175 194 A CA 1.586 53.638 52.037 0.025 0.000 0.628 194 A CB -0.363 18.646 19.000 0.015 0.000 0.814 194 A HN 0.360 nan 8.150 nan 0.000 0.444 195 R N -0.526 119.989 120.500 0.025 0.000 2.152 195 R HA -0.022 4.318 4.340 0.001 0.000 0.232 195 R C 2.167 178.482 176.300 0.026 0.000 1.117 195 R CA 1.042 57.157 56.100 0.024 0.000 0.981 195 R CB -0.343 29.970 30.300 0.021 0.000 0.870 195 R HN 0.500 nan 8.270 nan 0.000 0.451 196 A N 0.879 123.716 122.820 0.029 0.000 2.119 196 A HA 0.087 4.407 4.320 0.001 0.000 0.216 196 A C 0.882 178.485 177.584 0.033 0.000 1.152 196 A CA 0.136 52.191 52.037 0.029 0.000 0.708 196 A CB -0.115 18.904 19.000 0.031 0.000 0.805 196 A HN 0.090 nan 8.150 nan 0.000 0.460 197 L N 0.703 121.949 121.223 0.038 0.000 2.467 197 L HA 0.283 4.624 4.340 0.001 0.000 0.270 197 L C 0.316 177.210 176.870 0.041 0.000 1.205 197 L CA -0.403 54.465 54.840 0.047 0.000 0.828 197 L CB 0.869 42.964 42.059 0.060 0.000 1.101 197 L HN 0.268 nan 8.230 nan 0.000 0.479 198 V N -0.337 119.601 119.914 0.041 0.000 3.019 198 V HA 0.430 4.550 4.120 0.001 0.000 0.317 198 V C -2.163 173.951 176.094 0.034 0.000 1.094 198 V CA -1.652 60.667 62.300 0.032 0.000 1.000 198 V CB 1.352 33.189 31.823 0.023 0.000 1.060 198 V HN 0.495 nan 8.190 nan 0.000 0.443 199 P HA -0.142 nan 4.420 nan 0.000 0.217 199 P C 1.151 178.454 177.300 0.005 0.000 1.148 199 P CA 1.923 65.034 63.100 0.019 0.000 0.828 199 P CB 0.114 31.820 31.700 0.010 0.000 0.783 200 D N -0.735 119.666 120.400 0.002 0.000 2.221 200 D HA -0.172 4.468 4.640 0.001 0.000 0.204 200 D C 1.264 177.559 176.300 -0.008 0.000 0.982 200 D CA 1.072 55.065 54.000 -0.011 0.000 0.857 200 D CB -0.479 40.319 40.800 -0.004 0.000 0.934 200 D HN 0.068 nan 8.370 nan 0.000 0.475 201 D N -0.617 119.798 120.400 0.024 0.000 2.312 201 D HA 0.010 4.651 4.640 0.001 0.000 0.211 201 D C 0.426 176.775 176.300 0.082 0.000 0.964 201 D CA 0.420 54.455 54.000 0.058 0.000 0.877 201 D CB 0.359 41.211 40.800 0.087 0.000 0.924 201 D HN 0.339 nan 8.370 nan 0.000 0.515 202 L N 0.425 121.670 121.223 0.037 0.000 2.330 202 L HA 0.438 4.778 4.340 0.001 0.000 0.271 202 L C 0.648 177.319 176.870 -0.332 0.000 1.013 202 L CA -0.983 53.860 54.840 0.006 0.000 0.816 202 L CB 1.958 44.120 42.059 0.172 0.000 1.287 202 L HN -0.390 nan 8.230 nan 0.000 0.435 203 R N 1.410 121.365 120.500 -0.908 0.000 2.582 203 R HA 0.183 4.524 4.340 0.001 0.000 0.271 203 R C -1.552 174.477 176.300 -0.451 0.000 1.078 203 R CA -1.555 54.022 56.100 -0.872 0.000 1.127 203 R CB 0.615 30.002 30.300 -1.523 0.000 1.038 203 R HN 0.359 nan 8.270 nan 0.000 0.500 204 P HA -0.220 nan 4.420 nan 0.000 0.216 204 P C 0.780 178.051 177.300 -0.049 0.000 1.150 204 P CA 1.346 64.376 63.100 -0.116 0.000 0.837 204 P CB 0.099 31.743 31.700 -0.093 0.000 0.786 205 E N -1.681 118.483 120.200 -0.061 0.000 2.482 205 E HA -0.118 4.233 4.350 0.001 0.000 0.196 205 E C -0.008 176.745 176.600 0.254 0.000 1.047 205 E CA 0.300 56.743 56.400 0.072 0.000 0.869 205 E CB -0.508 29.239 29.700 0.079 0.000 0.836 205 E HN 0.216 nan 8.360 nan 0.000 0.520 206 W N 1.876 123.180 121.300 0.006 0.000 2.251 206 W HA 0.364 5.024 4.660 0.000 0.000 0.329 206 W C 0.417 176.938 176.519 0.004 0.000 1.234 206 W CA -1.332 56.017 57.345 0.006 0.000 1.228 206 W CB 0.884 30.348 29.460 0.007 0.000 1.135 206 W HN -0.155 nan 8.180 nan 0.000 0.576 207 V N 1.682 121.719 119.914 0.206 0.000 2.735 207 V HA 0.558 4.678 4.120 0.001 0.000 0.310 207 V C -0.909 175.216 176.094 0.052 0.000 1.061 207 V CA -1.411 60.952 62.300 0.106 0.000 0.913 207 V CB 1.659 33.520 31.823 0.064 0.000 1.005 207 V HN 0.192 nan 8.190 nan 0.000 0.428 208 L N 6.707 127.957 121.223 0.045 0.000 2.313 208 L HA 0.602 4.942 4.340 0.001 0.000 0.282 208 L C -1.659 175.206 176.870 -0.008 0.000 1.092 208 L CA -1.289 53.558 54.840 0.011 0.000 0.831 208 L CB 0.472 42.546 42.059 0.024 0.000 1.159 208 L HN 0.711 nan 8.230 nan 0.000 0.442 209 P HA 0.289 nan 4.420 nan 0.000 0.278 209 P C -0.668 176.611 177.300 -0.036 0.000 1.266 209 P CA -0.911 62.165 63.100 -0.040 0.000 0.807 209 P CB 0.951 32.608 31.700 -0.072 0.000 1.094 210 R N 0.012 120.492 120.500 -0.033 0.000 2.490 210 R HA 0.420 4.760 4.340 0.001 0.000 0.278 210 R C 1.497 177.768 176.300 -0.048 0.000 1.069 210 R CA 0.010 56.092 56.100 -0.031 0.000 1.080 210 R CB 0.459 30.745 30.300 -0.022 0.000 1.030 210 R HN 0.514 nan 8.270 nan 0.000 0.491 211 A N 2.821 125.615 122.820 -0.043 0.000 1.948 211 A HA -0.249 4.072 4.320 0.001 0.000 0.220 211 A C 1.400 178.945 177.584 -0.065 0.000 1.177 211 A CA 2.050 54.056 52.037 -0.051 0.000 0.636 211 A CB -0.640 18.342 19.000 -0.030 0.000 0.815 211 A HN 0.965 nan 8.150 nan 0.000 0.449 212 D N -0.051 120.320 120.400 -0.048 0.000 2.378 212 D HA -0.142 4.498 4.640 0.001 0.000 0.222 212 D C 1.228 177.548 176.300 0.033 0.000 0.980 212 D CA 1.183 55.176 54.000 -0.013 0.000 0.907 212 D CB -0.585 40.193 40.800 -0.038 0.000 0.899 212 D HN 0.692 nan 8.370 nan 0.000 0.527 213 E N -0.348 119.809 120.200 -0.072 0.000 2.371 213 E HA 0.125 4.476 4.350 0.001 0.000 0.194 213 E C 1.776 178.054 176.600 -0.536 0.000 1.012 213 E CA 0.141 56.475 56.400 -0.111 0.000 0.860 213 E CB 0.511 30.166 29.700 -0.076 0.000 0.811 213 E HN 0.355 nan 8.360 nan 0.000 0.502 214 I N -0.972 119.225 120.570 -0.622 0.000 4.403 214 I HA 0.290 4.460 4.170 0.001 0.000 0.331 214 I C -0.365 175.332 176.117 -0.700 0.000 1.327 214 I CA -0.053 60.807 61.300 -0.734 0.000 1.175 214 I CB 0.915 38.727 38.000 -0.313 0.000 1.165 214 I HN -0.071 nan 8.210 nan 0.000 0.413 215 A N -0.258 122.332 122.820 -0.384 0.000 2.583 215 A HA 0.475 4.795 4.320 0.001 0.000 0.292 215 A C -1.839 176.009 177.584 0.440 0.000 1.045 215 A CA -0.418 51.727 52.037 0.180 0.000 0.672 215 A CB 0.235 19.299 19.000 0.107 0.000 1.283 215 A HN 0.015 nan 8.150 nan 0.000 0.419 216 F N 2.062 122.155 119.950 0.237 0.000 2.406 216 F HA 0.483 5.010 4.527 0.000 0.000 0.358 216 F C 1.306 177.186 175.800 0.134 0.000 1.161 216 F CA -0.051 58.037 58.000 0.146 0.000 1.185 216 F CB 0.866 39.928 39.000 0.104 0.000 1.421 216 F HN 0.754 nan 8.300 nan 0.000 0.576 217 G N 1.943 110.844 108.800 0.169 0.000 2.606 217 G HA2 0.219 4.179 3.960 0.001 0.000 0.252 217 G HA3 0.219 4.179 3.960 0.001 0.000 0.252 217 G C -1.559 173.417 174.900 0.128 0.000 1.206 217 G CA -0.129 45.079 45.100 0.179 0.000 0.861 217 G HN 0.368 nan 8.290 nan 0.000 0.561 218 Y N -0.200 120.121 120.300 0.035 0.000 2.393 218 Y HA 0.434 4.985 4.550 0.000 0.000 0.341 218 Y C 0.981 176.901 175.900 0.034 0.000 0.988 218 Y CA -0.860 57.268 58.100 0.046 0.000 1.078 218 Y CB 1.999 40.490 38.460 0.053 0.000 1.203 218 Y HN 0.709 nan 8.280 nan 0.000 0.453 219 S N 0.410 116.203 115.700 0.155 0.000 2.608 219 S HA 0.087 4.557 4.470 0.001 0.000 0.261 219 S C 0.525 175.270 174.600 0.242 0.000 1.314 219 S CA -0.519 57.770 58.200 0.148 0.000 0.992 219 S CB 0.832 64.095 63.200 0.105 0.000 0.935 219 S HN 0.644 nan 8.310 nan 0.000 0.564 220 D N 0.692 121.252 120.400 0.268 0.000 2.123 220 D HA -0.104 4.537 4.640 0.001 0.000 0.196 220 D C 1.403 177.983 176.300 0.467 0.000 0.992 220 D CA 1.659 55.936 54.000 0.462 0.000 0.833 220 D CB -0.606 40.379 40.800 0.308 0.000 0.954 220 D HN 0.833 nan 8.370 nan 0.000 0.455 221 D N -0.542 120.025 120.400 0.278 0.000 2.218 221 D HA -0.061 4.580 4.640 0.001 0.000 0.204 221 D C 1.910 178.361 176.300 0.251 0.000 0.976 221 D CA 1.256 55.398 54.000 0.236 0.000 0.853 221 D CB -0.183 40.703 40.800 0.144 0.000 0.939 221 D HN 0.205 nan 8.370 nan 0.000 0.481 222 G N -0.702 108.260 108.800 0.270 0.000 3.042 222 G HA2 0.172 4.132 3.960 0.001 0.000 0.212 222 G HA3 0.172 4.132 3.960 0.001 0.000 0.212 222 G C 0.487 175.571 174.900 0.307 0.000 1.166 222 G CA -0.254 45.029 45.100 0.305 0.000 0.767 222 G HN 0.216 nan 8.290 nan 0.000 0.546 223 I N 0.575 121.286 120.570 0.235 0.000 2.392 223 I HA 0.276 4.447 4.170 0.001 0.000 0.295 223 I C 0.124 176.219 176.117 -0.037 0.000 0.985 223 I CA -0.645 60.639 61.300 -0.027 0.000 1.221 223 I CB 1.985 39.790 38.000 -0.325 0.000 1.366 223 I HN -0.079 nan 8.210 nan 0.000 0.467 224 D N 4.070 124.419 120.400 -0.084 0.000 2.422 224 D HA 0.260 4.901 4.640 0.001 0.000 0.218 224 D C 0.247 176.569 176.300 0.037 0.000 1.047 224 D CA 0.506 54.538 54.000 0.053 0.000 0.885 224 D CB 1.001 41.858 40.800 0.094 0.000 1.035 224 D HN 0.544 nan 8.370 nan 0.000 0.502 225 A N 0.339 123.096 122.820 -0.105 0.000 2.587 225 A HA 0.623 4.943 4.320 0.001 0.000 0.293 225 A C -1.498 175.973 177.584 -0.188 0.000 1.087 225 A CA -0.577 51.433 52.037 -0.046 0.000 0.692 225 A CB 2.375 21.370 19.000 -0.009 0.000 1.291 225 A HN -0.070 nan 8.150 nan 0.000 0.407 226 V N 1.036 120.898 119.914 -0.088 0.000 2.841 226 V HA 0.678 4.799 4.120 0.001 0.000 0.310 226 V C -1.347 174.712 176.094 -0.058 0.000 1.090 226 V CA -0.468 61.732 62.300 -0.167 0.000 0.930 226 V CB 2.161 33.876 31.823 -0.180 0.000 1.014 226 V HN 0.897 nan 8.190 nan 0.000 0.425 227 V N 5.716 125.590 119.914 -0.067 0.000 2.334 227 V HA 0.484 4.604 4.120 0.001 0.000 0.281 227 V C -0.093 175.894 176.094 -0.178 0.000 1.016 227 V CA -0.448 61.792 62.300 -0.101 0.000 0.832 227 V CB 1.399 33.209 31.823 -0.021 0.000 0.999 227 V HN 0.931 nan 8.190 nan 0.000 0.439 228 E N 3.990 124.067 120.200 -0.206 0.000 2.042 228 E HA 0.558 4.908 4.350 0.001 0.000 0.260 228 E C 0.119 176.562 176.600 -0.262 0.000 0.975 228 E CA -0.260 56.042 56.400 -0.163 0.000 0.799 228 E CB 1.427 31.087 29.700 -0.068 0.000 1.131 228 E HN 0.813 nan 8.360 nan 0.000 0.423 229 A N 3.166 125.830 122.820 -0.260 0.000 2.332 229 A HA 0.197 4.518 4.320 0.001 0.000 0.258 229 A C 0.162 177.662 177.584 -0.141 0.000 1.087 229 A CA -0.717 51.148 52.037 -0.286 0.000 0.802 229 A CB 0.453 19.337 19.000 -0.193 0.000 1.042 229 A HN 0.622 nan 8.150 nan 0.000 0.489 230 D N -0.017 120.326 120.400 -0.095 0.000 2.414 230 D HA 0.143 4.784 4.640 0.001 0.000 0.251 230 D C 0.780 177.066 176.300 -0.023 0.000 1.252 230 D CA -0.102 53.874 54.000 -0.040 0.000 0.999 230 D CB 0.337 41.129 40.800 -0.014 0.000 1.093 230 D HN 0.491 nan 8.370 nan 0.000 0.515 231 E N -0.684 119.509 120.200 -0.011 0.000 2.150 231 E HA -0.244 4.107 4.350 0.001 0.000 0.193 231 E C 1.925 178.523 176.600 -0.002 0.000 0.985 231 E CA 1.560 57.957 56.400 -0.005 0.000 0.814 231 E CB -0.261 29.439 29.700 -0.000 0.000 0.752 231 E HN 0.612 nan 8.360 nan 0.000 0.466 232 Q N -0.533 119.266 119.800 -0.001 0.000 2.096 232 Q HA -0.204 4.137 4.340 0.001 0.000 0.204 232 Q C 1.987 177.986 176.000 -0.002 0.000 0.982 232 Q CA 1.991 57.793 55.803 -0.001 0.000 0.850 232 Q CB -0.302 28.436 28.738 -0.000 0.000 0.901 232 Q HN 0.374 nan 8.270 nan 0.000 0.422 233 A N 0.543 123.362 122.820 -0.001 0.000 1.929 233 A HA -0.132 4.188 4.320 0.001 0.000 0.216 233 A C 2.067 179.646 177.584 -0.008 0.000 1.176 233 A CA 1.171 53.207 52.037 -0.002 0.000 0.628 233 A CB -0.496 18.509 19.000 0.007 0.000 0.816 233 A HN 0.342 nan 8.150 nan 0.000 0.444 234 R N -0.364 120.130 120.500 -0.009 0.000 2.092 234 R HA -0.084 4.256 4.340 0.001 0.000 0.231 234 R C 2.280 178.582 176.300 0.003 0.000 1.119 234 R CA 1.243 57.340 56.100 -0.004 0.000 0.970 234 R CB -0.331 29.968 30.300 -0.002 0.000 0.864 234 R HN 0.454 nan 8.270 nan 0.000 0.440 235 A N 0.601 123.423 122.820 0.003 0.000 1.972 235 A HA -0.112 4.209 4.320 0.001 0.000 0.219 235 A C 2.269 179.855 177.584 0.004 0.000 1.169 235 A CA 1.648 53.690 52.037 0.007 0.000 0.635 235 A CB -0.540 18.464 19.000 0.006 0.000 0.810 235 A HN 0.506 nan 8.150 nan 0.000 0.446 236 A N -0.128 122.690 122.820 -0.002 0.000 1.898 236 A HA -0.133 4.188 4.320 0.001 0.000 0.216 236 A C 2.122 179.702 177.584 -0.006 0.000 1.181 236 A CA 1.877 53.909 52.037 -0.008 0.000 0.620 236 A CB -0.454 18.538 19.000 -0.014 0.000 0.819 236 A HN 0.552 nan 8.150 nan 0.000 0.442 237 K N -0.086 120.311 120.400 -0.006 0.000 2.063 237 K HA -0.129 4.191 4.320 0.001 0.000 0.208 237 K C 1.799 178.408 176.600 0.015 0.000 1.048 237 K CA 1.774 58.060 56.287 -0.002 0.000 0.928 237 K CB -0.324 32.172 32.500 -0.005 0.000 0.713 237 K HN 0.222 nan 8.250 nan 0.000 0.442 238 V N 1.351 121.276 119.914 0.019 0.000 2.287 238 V HA -0.279 3.842 4.120 0.001 0.000 0.248 238 V C 2.495 178.609 176.094 0.035 0.000 1.053 238 V CA 2.068 64.387 62.300 0.032 0.000 1.027 238 V CB -0.831 31.012 31.823 0.033 0.000 0.646 238 V HN 0.531 nan 8.190 nan 0.000 0.447 239 A N -0.153 122.680 122.820 0.021 0.000 1.933 239 A HA -0.100 4.221 4.320 0.001 0.000 0.218 239 A C 2.412 180.003 177.584 0.012 0.000 1.175 239 A CA 2.098 54.144 52.037 0.015 0.000 0.628 239 A CB -0.724 18.277 19.000 0.002 0.000 0.814 239 A HN 0.578 nan 8.150 nan 0.000 0.444 240 A N -0.207 122.621 122.820 0.014 0.000 1.898 240 A HA -0.002 4.318 4.320 0.001 0.000 0.216 240 A C 2.151 179.791 177.584 0.093 0.000 1.181 240 A CA 1.412 53.463 52.037 0.022 0.000 0.620 240 A CB -0.607 18.406 19.000 0.022 0.000 0.819 240 A HN 0.464 nan 8.150 nan 0.000 0.442 241 L N -0.662 120.619 121.223 0.097 0.000 2.083 241 L HA -0.210 4.130 4.340 0.001 0.000 0.209 241 L C 3.072 180.019 176.870 0.128 0.000 1.083 241 L CA 1.045 55.964 54.840 0.131 0.000 0.752 241 L CB -0.583 41.523 42.059 0.077 0.000 0.899 241 L HN 0.440 nan 8.230 nan 0.000 0.433 242 A N 0.131 123.002 122.820 0.084 0.000 1.940 242 A HA -0.181 4.139 4.320 0.001 0.000 0.219 242 A C 2.533 180.151 177.584 0.057 0.000 1.176 242 A CA 1.692 53.775 52.037 0.076 0.000 0.631 242 A CB -0.646 18.388 19.000 0.057 0.000 0.814 242 A HN 0.411 nan 8.150 nan 0.000 0.446 243 A N -1.267 121.554 122.820 0.001 0.000 2.019 243 A HA -0.136 4.185 4.320 0.001 0.000 0.219 243 A C 1.361 178.864 177.584 -0.135 0.000 1.164 243 A CA 0.968 52.947 52.037 -0.096 0.000 0.644 243 A CB -0.687 18.201 19.000 -0.188 0.000 0.805 243 A HN 0.620 nan 8.150 nan 0.000 0.449 244 H N 0.049 119.140 119.070 0.036 0.000 2.768 244 H HA 0.415 4.971 4.556 0.001 0.000 0.228 244 H C 1.570 176.948 175.328 0.083 0.000 1.812 244 H CA 0.368 56.446 56.048 0.050 0.000 1.273 244 H CB -0.146 29.637 29.762 0.035 0.000 1.631 244 H HN 0.495 nan 8.280 nan 0.000 0.526 245 A N 1.283 124.209 122.820 0.177 0.000 1.972 245 A HA -0.158 4.162 4.320 0.001 0.000 0.219 245 A C 2.493 180.201 177.584 0.206 0.000 1.169 245 A CA 1.724 53.873 52.037 0.187 0.000 0.635 245 A CB -0.455 18.662 19.000 0.196 0.000 0.810 245 A HN 0.556 nan 8.150 nan 0.000 0.446 246 T N -3.505 111.185 114.554 0.226 0.000 3.035 246 T HA -0.050 4.301 4.350 0.001 0.000 0.268 246 T C 1.538 176.327 174.700 0.148 0.000 1.109 246 T CA 1.332 63.551 62.100 0.198 0.000 1.119 246 T CB -0.028 68.951 68.868 0.185 0.000 0.900 246 T HN 0.441 nan 8.240 nan 0.000 0.503 247 Q N -0.006 119.881 119.800 0.145 0.000 2.431 247 Q HA 0.391 4.731 4.340 0.001 0.000 0.244 247 Q C 0.333 176.377 176.000 0.074 0.000 0.880 247 Q CA 0.321 56.179 55.803 0.093 0.000 0.954 247 Q CB 1.027 29.804 28.738 0.065 0.000 1.105 247 Q HN 0.444 nan 8.270 nan 0.000 0.558 248 V N 1.099 121.075 119.914 0.103 0.000 2.735 248 V HA 0.490 4.610 4.120 0.001 0.000 0.310 248 V C -0.477 175.692 176.094 0.125 0.000 1.061 248 V CA -0.877 61.472 62.300 0.081 0.000 0.913 248 V CB 2.510 34.380 31.823 0.078 0.000 1.005 248 V HN -0.193 nan 8.190 nan 0.000 0.428 249 V N 4.222 124.224 119.914 0.147 0.000 2.378 249 V HA 0.404 4.524 4.120 0.001 0.000 0.288 249 V C -0.098 176.187 176.094 0.319 0.000 1.016 249 V CA -0.638 61.816 62.300 0.256 0.000 0.840 249 V CB 1.773 33.834 31.823 0.396 0.000 0.994 249 V HN 0.620 nan 8.190 nan 0.000 0.431 250 V N 4.324 124.391 119.914 0.255 0.000 2.583 250 V HA 0.495 4.616 4.120 0.001 0.000 0.287 250 V C 1.194 177.479 176.094 0.318 0.000 1.051 250 V CA 0.157 62.610 62.300 0.254 0.000 1.010 250 V CB 1.403 33.315 31.823 0.148 0.000 0.988 250 V HN 0.965 nan 8.190 nan 0.000 0.478 251 G N 4.769 113.809 108.800 0.400 0.000 2.651 251 G HA2 0.290 4.251 3.960 0.001 0.000 0.260 251 G HA3 0.290 4.251 3.960 0.001 0.000 0.260 251 G C -1.538 173.398 174.900 0.060 0.000 1.216 251 G CA -0.784 44.430 45.100 0.190 0.000 0.913 251 G HN 0.636 nan 8.290 nan 0.000 0.535 252 P HA -0.038 nan 4.420 nan 0.000 0.222 252 P C 1.702 179.008 177.300 0.009 0.000 1.147 252 P CA 1.800 64.888 63.100 -0.021 0.000 0.790 252 P CB 0.190 31.856 31.700 -0.057 0.000 0.780 253 T N -6.409 108.161 114.554 0.028 0.000 3.054 253 T HA 0.387 4.737 4.350 0.001 0.000 0.255 253 T C 1.438 176.165 174.700 0.046 0.000 1.035 253 T CA 0.326 62.445 62.100 0.033 0.000 0.941 253 T CB -0.608 68.279 68.868 0.032 0.000 1.026 253 T HN 0.182 nan 8.240 nan 0.000 0.533 254 G N 2.145 110.984 108.800 0.066 0.000 2.179 254 G HA2 -0.271 3.689 3.960 0.001 0.000 0.257 254 G HA3 -0.271 3.689 3.960 0.001 0.000 0.257 254 G C 0.993 175.935 174.900 0.070 0.000 1.010 254 G CA 0.272 45.414 45.100 0.070 0.000 0.736 254 G HN 0.477 nan 8.290 nan 0.000 0.513 255 R N -0.592 119.958 120.500 0.084 0.000 2.335 255 R HA 0.590 4.930 4.340 0.001 0.000 0.210 255 R C 0.941 177.297 176.300 0.093 0.000 0.892 255 R CA 1.094 57.239 56.100 0.076 0.000 1.048 255 R CB 0.600 30.940 30.300 0.066 0.000 1.067 255 R HN 1.026 nan 8.270 nan 0.000 0.524 256 A N 0.209 123.116 122.820 0.145 0.000 2.587 256 A HA 0.831 5.151 4.320 0.001 0.000 0.293 256 A C -1.512 176.181 177.584 0.182 0.000 1.087 256 A CA -0.285 51.844 52.037 0.154 0.000 0.692 256 A CB 1.885 21.023 19.000 0.230 0.000 1.291 256 A HN 0.114 nan 8.150 nan 0.000 0.407 257 A N -0.301 122.491 122.820 -0.047 0.000 2.587 257 A HA 1.020 5.340 4.320 0.001 0.000 0.293 257 A C -0.469 176.732 177.584 -0.638 0.000 1.087 257 A CA -0.027 51.892 52.037 -0.196 0.000 0.692 257 A CB 1.365 20.339 19.000 -0.043 0.000 1.291 257 A HN 2.619 nan 8.150 nan 0.000 0.407 258 A N 0.451 122.799 122.820 -0.787 0.000 2.498 258 A HA 0.772 5.093 4.320 0.001 0.000 0.298 258 A C -0.592 176.815 177.584 -0.296 0.000 1.075 258 A CA -0.531 51.069 52.037 -0.729 0.000 0.714 258 A CB 0.729 18.886 19.000 -1.404 0.000 1.299 258 A HN 0.885 nan 8.150 nan 0.000 0.407 259 L N 0.570 121.668 121.223 -0.209 0.000 2.642 259 L HA 0.292 4.632 4.340 0.001 0.000 0.229 259 L C 2.052 178.892 176.870 -0.051 0.000 1.179 259 L CA 0.219 55.008 54.840 -0.086 0.000 0.834 259 L CB 0.637 42.654 42.059 -0.069 0.000 1.515 259 L HN 0.979 nan 8.230 nan 0.000 0.512 260 S N -0.451 115.248 115.700 -0.001 0.000 2.474 260 S HA -0.147 4.324 4.470 0.001 0.000 0.235 260 S C 1.240 175.853 174.600 0.022 0.000 0.997 260 S CA 0.995 59.214 58.200 0.031 0.000 0.949 260 S CB -0.732 62.492 63.200 0.040 0.000 0.766 260 S HN 0.813 nan 8.310 nan 0.000 0.517 261 N N 2.043 120.737 118.700 -0.010 0.000 2.571 261 N HA -0.070 4.670 4.740 0.001 0.000 0.189 261 N C 0.050 175.545 175.510 -0.024 0.000 1.154 261 N CA 0.637 53.680 53.050 -0.012 0.000 0.907 261 N CB -1.089 37.385 38.487 -0.022 0.000 0.977 261 N HN 0.355 nan 8.380 nan 0.000 0.449 262 N N -0.787 117.881 118.700 -0.053 0.000 2.741 262 N HA -0.160 4.581 4.740 0.001 0.000 0.251 262 N C -1.219 174.181 175.510 -0.183 0.000 1.112 262 N CA 0.585 53.596 53.050 -0.064 0.000 0.750 262 N CB -1.570 37.008 38.487 0.152 0.000 1.119 262 N HN 0.459 nan 8.380 nan 0.000 0.561 263 L N 0.572 121.659 121.223 -0.226 0.000 2.261 263 L HA 0.568 4.908 4.340 0.001 0.000 0.289 263 L C 0.870 177.534 176.870 -0.344 0.000 1.059 263 L CA -0.464 54.253 54.840 -0.205 0.000 0.816 263 L CB 1.202 43.175 42.059 -0.143 0.000 1.191 263 L HN 0.089 nan 8.230 nan 0.000 0.431 264 A N 5.891 128.508 122.820 -0.339 0.000 2.309 264 A HA 0.807 5.128 4.320 0.001 0.000 0.298 264 A C -0.442 177.017 177.584 -0.208 0.000 1.165 264 A CA -0.375 51.406 52.037 -0.426 0.000 0.821 264 A CB 0.783 19.597 19.000 -0.310 0.000 1.102 264 A HN 0.691 nan 8.150 nan 0.000 0.500 265 L N 2.849 123.955 121.223 -0.195 0.000 2.333 265 L HA 0.527 4.868 4.340 0.001 0.000 0.263 265 L C -2.279 174.561 176.870 -0.050 0.000 1.014 265 L CA -2.311 52.472 54.840 -0.095 0.000 0.820 265 L CB 2.805 44.812 42.059 -0.087 0.000 1.352 265 L HN 0.516 nan 8.230 nan 0.000 0.421 266 P HA 0.164 nan 4.420 nan 0.000 0.275 266 P C -0.747 176.562 177.300 0.013 0.000 1.228 266 P CA -0.064 63.048 63.100 0.019 0.000 0.786 266 P CB 0.844 32.561 31.700 0.027 0.000 0.927 267 I N 3.273 123.859 120.570 0.027 0.000 2.269 267 I HA 0.187 4.357 4.170 0.001 0.000 0.293 267 I C 0.586 176.719 176.117 0.026 0.000 1.106 267 I CA -0.303 61.011 61.300 0.024 0.000 1.248 267 I CB -0.186 37.833 38.000 0.031 0.000 1.444 267 I HN 0.089 nan 8.210 nan 0.000 0.497 268 L N 4.527 125.766 121.223 0.027 0.000 2.360 268 L HA 0.503 4.844 4.340 0.001 0.000 0.271 268 L C 1.334 178.216 176.870 0.020 0.000 1.057 268 L CA -0.346 54.513 54.840 0.033 0.000 0.803 268 L CB 1.579 43.671 42.059 0.054 0.000 1.207 268 L HN 0.598 nan 8.230 nan 0.000 0.445 269 A N 0.143 122.970 122.820 0.013 0.000 2.218 269 A HA 0.058 4.378 4.320 0.001 0.000 0.209 269 A C 0.134 177.698 177.584 -0.034 0.000 1.168 269 A CA 0.291 52.320 52.037 -0.013 0.000 0.804 269 A CB -0.241 18.747 19.000 -0.020 0.000 0.834 269 A HN 0.700 nan 8.150 nan 0.000 0.482 270 D N 0.859 121.253 120.400 -0.009 0.000 2.256 270 D HA 0.473 5.113 4.640 0.001 0.000 0.240 270 D C -0.654 175.584 176.300 -0.102 0.000 1.062 270 D CA 0.033 53.993 54.000 -0.066 0.000 0.832 270 D CB 1.222 42.026 40.800 0.006 0.000 1.135 270 D HN 0.365 nan 8.370 nan 0.000 0.484 271 E N 1.129 121.189 120.200 -0.233 0.000 2.222 271 E HA 0.409 4.759 4.350 0.001 0.000 0.267 271 E C -0.853 175.429 176.600 -0.530 0.000 0.884 271 E CA -0.732 55.535 56.400 -0.223 0.000 0.764 271 E CB 1.709 31.386 29.700 -0.039 0.000 1.169 271 E HN 0.363 nan 8.360 nan 0.000 0.413 272 H N 0.647 119.423 119.070 -0.490 0.000 2.670 272 H HA 0.550 5.107 4.556 0.001 0.000 0.361 272 H C -1.230 173.577 175.328 -0.868 0.000 1.169 272 H CA -0.425 55.310 56.048 -0.522 0.000 1.198 272 H CB 1.029 30.538 29.762 -0.422 0.000 1.700 272 H HN 0.398 nan 8.280 nan 0.000 0.542 273 Y N -0.707 119.488 120.300 -0.175 0.000 2.552 273 Y HA 0.426 4.976 4.550 0.000 0.000 0.337 273 Y C -1.062 174.781 175.900 -0.094 0.000 1.094 273 Y CA -1.067 56.955 58.100 -0.132 0.000 1.028 273 Y CB 1.597 39.898 38.460 -0.265 0.000 1.321 273 Y HN 0.310 nan 8.280 nan 0.000 0.456 274 V N 3.664 123.638 119.914 0.099 0.000 2.398 274 V HA 0.300 4.420 4.120 0.001 0.000 0.286 274 V C -0.621 175.401 176.094 -0.120 0.000 1.026 274 V CA -0.762 61.518 62.300 -0.034 0.000 0.868 274 V CB 1.611 33.379 31.823 -0.091 0.000 0.982 274 V HN 0.567 nan 8.190 nan 0.000 0.443 275 L N 5.434 126.540 121.223 -0.194 0.000 2.342 275 L HA 0.472 4.812 4.340 0.001 0.000 0.285 275 L C 1.164 177.655 176.870 -0.632 0.000 1.095 275 L CA 0.655 55.180 54.840 -0.525 0.000 0.843 275 L CB 0.684 42.487 42.059 -0.427 0.000 1.201 275 L HN 0.742 nan 8.230 nan 0.000 0.445 276 A N 3.821 126.105 122.820 -0.893 0.000 2.021 276 A HA 0.519 4.839 4.320 0.001 0.000 0.216 276 A C 0.985 178.303 177.584 -0.443 0.000 1.163 276 A CA 0.813 52.285 52.037 -0.941 0.000 0.676 276 A CB -0.321 17.780 19.000 -1.499 0.000 0.818 276 A HN 0.760 nan 8.150 nan 0.000 0.453 277 G N -2.313 106.295 108.800 -0.320 0.000 2.731 277 G HA2 0.630 4.590 3.960 0.001 0.000 0.298 277 G HA3 0.630 4.590 3.960 0.001 0.000 0.298 277 G C -0.143 174.652 174.900 -0.174 0.000 1.424 277 G CA 0.038 45.065 45.100 -0.120 0.000 1.029 277 G HN 1.549 nan 8.290 nan 0.000 0.518 278 G N -0.051 108.661 108.800 -0.146 0.000 2.498 278 G HA2 0.332 4.293 3.960 0.001 0.000 0.651 278 G HA3 0.332 4.293 3.960 0.001 0.000 0.651 278 G C -0.345 174.471 174.900 -0.140 0.000 1.284 278 G CA -0.207 44.806 45.100 -0.145 0.000 0.950 278 G HN 1.386 nan 8.290 nan 0.000 0.511 279 S N 0.009 115.644 115.700 -0.109 0.000 2.451 279 S HA 0.788 5.258 4.470 0.001 0.000 0.301 279 S C 0.729 175.295 174.600 -0.058 0.000 1.116 279 S CA 0.286 58.441 58.200 -0.075 0.000 1.093 279 S CB 1.469 64.636 63.200 -0.054 0.000 1.017 279 S HN 1.812 nan 8.310 nan 0.000 0.482 280 A N 2.587 125.386 122.820 -0.035 0.000 2.332 280 A HA 0.720 5.040 4.320 0.001 0.000 0.258 280 A C 0.867 178.469 177.584 0.030 0.000 1.087 280 A CA -0.098 51.946 52.037 0.011 0.000 0.802 280 A CB -0.116 18.904 19.000 0.034 0.000 1.042 280 A HN 0.862 nan 8.150 nan 0.000 0.489 281 G N -0.726 108.110 108.800 0.061 0.000 2.574 281 G HA2 0.560 4.521 3.960 0.001 0.000 0.248 281 G HA3 0.560 4.521 3.960 0.001 0.000 0.248 281 G C 0.384 175.324 174.900 0.066 0.000 1.422 281 G CA -0.087 45.049 45.100 0.059 0.000 1.051 281 G HN 1.548 nan 8.290 nan 0.000 0.560 282 A N -0.304 122.554 122.820 0.064 0.000 2.522 282 A HA 0.458 4.779 4.320 0.001 0.000 0.256 282 A C 0.649 178.283 177.584 0.084 0.000 1.086 282 A CA 0.187 52.263 52.037 0.064 0.000 0.763 282 A CB -0.095 18.938 19.000 0.054 0.000 1.024 282 A HN 0.549 nan 8.150 nan 0.000 0.502 283 R N 1.651 122.201 120.500 0.084 0.000 2.536 283 R HA 0.409 4.750 4.340 0.001 0.000 0.279 283 R C -0.132 176.216 176.300 0.079 0.000 1.001 283 R CA -0.679 55.487 56.100 0.110 0.000 1.027 283 R CB 0.984 31.357 30.300 0.121 0.000 1.096 283 R HN 0.885 nan 8.270 nan 0.000 0.502 284 D N 0.447 120.899 120.400 0.086 0.000 2.440 284 D HA -0.024 4.617 4.640 0.001 0.000 0.269 284 D C 0.323 176.614 176.300 -0.016 0.000 1.249 284 D CA -0.319 53.703 54.000 0.036 0.000 1.055 284 D CB 0.420 41.247 40.800 0.044 0.000 1.104 284 D HN 0.496 nan 8.370 nan 0.000 0.561 285 E N -1.090 119.080 120.200 -0.050 0.000 2.333 285 E HA -0.123 4.227 4.350 0.001 0.000 0.198 285 E C 1.792 178.302 176.600 -0.150 0.000 1.007 285 E CA 0.552 56.905 56.400 -0.079 0.000 0.845 285 E CB -0.043 29.616 29.700 -0.069 0.000 0.766 285 E HN 0.351 nan 8.360 nan 0.000 0.507 286 R N -0.395 119.943 120.500 -0.270 0.000 2.299 286 R HA 0.035 4.375 4.340 0.001 0.000 0.197 286 R C 1.198 177.253 176.300 -0.410 0.000 0.971 286 R CA 0.513 56.303 56.100 -0.516 0.000 1.030 286 R CB 0.286 29.920 30.300 -1.111 0.000 0.932 286 R HN 0.196 nan 8.270 nan 0.000 0.477 287 G N 0.079 108.793 108.800 -0.143 0.000 2.137 287 G HA2 -0.192 3.768 3.960 0.001 0.000 0.237 287 G HA3 -0.192 3.768 3.960 0.001 0.000 0.237 287 G C -0.650 174.420 174.900 0.282 0.000 1.002 287 G CA -0.233 44.894 45.100 0.046 0.000 0.702 287 G HN 0.143 nan 8.290 nan 0.000 0.515 288 W N 0.933 122.272 121.300 0.065 0.000 2.606 288 W HA 0.638 5.299 4.660 0.001 0.000 0.332 288 W C 0.457 177.018 176.519 0.069 0.000 1.052 288 W CA -2.007 55.385 57.345 0.079 0.000 1.223 288 W CB 0.657 30.171 29.460 0.089 0.000 1.383 288 W HN 0.197 nan 8.180 nan 0.000 0.524 289 E N 0.328 120.708 120.200 0.300 0.000 2.398 289 E HA 0.147 4.497 4.350 0.001 0.000 0.263 289 E C 0.844 177.554 176.600 0.184 0.000 1.046 289 E CA 0.378 56.897 56.400 0.199 0.000 0.908 289 E CB 0.904 30.707 29.700 0.172 0.000 0.963 289 E HN 0.359 nan 8.360 nan 0.000 0.431 290 T N -1.604 113.034 114.554 0.139 0.000 3.174 290 T HA 0.141 4.491 4.350 0.001 0.000 0.269 290 T C -0.359 174.388 174.700 0.079 0.000 1.017 290 T CA -0.526 61.636 62.100 0.104 0.000 0.899 290 T CB 0.186 69.111 68.868 0.096 0.000 1.077 290 T HN 0.310 nan 8.240 nan 0.000 0.552 291 D N 0.281 120.739 120.400 0.097 0.000 2.804 291 D HA 0.222 4.863 4.640 0.001 0.000 0.209 291 D C 0.808 177.177 176.300 0.115 0.000 1.314 291 D CA -0.661 53.431 54.000 0.153 0.000 0.894 291 D CB 1.212 42.117 40.800 0.175 0.000 1.615 291 D HN 0.047 nan 8.370 nan 0.000 0.571 292 L N 2.704 123.963 121.223 0.059 0.000 2.265 292 L HA -0.054 4.286 4.340 0.001 0.000 0.215 292 L C 1.920 178.845 176.870 0.091 0.000 1.117 292 L CA 0.815 55.584 54.840 -0.118 0.000 0.782 292 L CB -0.142 41.676 42.059 -0.402 0.000 0.914 292 L HN 0.470 nan 8.230 nan 0.000 0.441 293 L N -0.114 121.169 121.223 0.099 0.000 2.599 293 L HA 0.159 4.500 4.340 0.001 0.000 0.230 293 L C 1.356 178.339 176.870 0.187 0.000 1.141 293 L CA -0.583 54.346 54.840 0.148 0.000 0.877 293 L CB -0.430 41.702 42.059 0.122 0.000 1.009 293 L HN 0.100 nan 8.230 nan 0.000 0.447 294 A N 0.469 123.385 122.820 0.160 0.000 2.567 294 A HA 0.336 4.656 4.320 0.001 0.000 0.240 294 A C 1.490 179.133 177.584 0.100 0.000 1.053 294 A CA 0.837 52.952 52.037 0.130 0.000 0.755 294 A CB -0.290 18.784 19.000 0.124 0.000 0.978 294 A HN 0.601 nan 8.150 nan 0.000 0.507 295 G N 1.082 109.923 108.800 0.069 0.000 2.176 295 G HA2 -0.241 3.719 3.960 0.001 0.000 0.253 295 G HA3 -0.241 3.719 3.960 0.001 0.000 0.253 295 G C 0.559 175.456 174.900 -0.006 0.000 0.979 295 G CA 0.496 45.613 45.100 0.029 0.000 0.641 295 G HN 0.893 nan 8.290 nan 0.000 0.530 296 L N 0.461 121.683 121.223 -0.003 0.000 2.592 296 L HA 0.429 4.770 4.340 0.001 0.000 0.227 296 L C 2.052 178.729 176.870 -0.322 0.000 1.127 296 L CA 0.641 55.411 54.840 -0.116 0.000 0.884 296 L CB -0.058 41.981 42.059 -0.034 0.000 1.065 296 L HN 0.992 nan 8.230 nan 0.000 0.457 297 G N 0.173 108.853 108.800 -0.200 0.000 2.160 297 G HA2 -0.294 3.667 3.960 0.001 0.000 0.244 297 G HA3 -0.294 3.667 3.960 0.001 0.000 0.244 297 G C -0.070 174.655 174.900 -0.293 0.000 1.022 297 G CA -0.389 44.579 45.100 -0.220 0.000 0.741 297 G HN 0.154 nan 8.290 nan 0.000 0.508 298 F N 1.450 121.378 119.950 -0.037 0.000 2.410 298 F HA 0.529 5.056 4.527 0.000 0.000 0.348 298 F C 1.458 177.250 175.800 -0.013 0.000 1.106 298 F CA -0.020 57.956 58.000 -0.040 0.000 1.163 298 F CB 1.082 40.044 39.000 -0.063 0.000 1.129 298 F HN 0.006 nan 8.300 nan 0.000 0.516 299 T N 0.000 114.655 114.554 0.169 0.000 3.816 299 T HA 0.000 4.350 4.350 0.001 0.000 0.228 299 T CA 0.000 62.160 62.100 0.100 0.000 1.349 299 T CB 0.000 68.910 68.868 0.070 0.000 0.612 299 T HN 0.000 nan 8.240 nan 0.000 0.658