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 3e7q_1_A DATA FIRST_RESID 2 DATA SEQUENCE NQEVRFSRLE PEQRKALLIE ATLACLKRHG FQGASVRKIC AEAGVSVGLI DATA SEQUENCE NHHYDGKDAL VAEAYLAVTG RVMRLLRGAI DTAPGGARPR LSAFFEASFS DATA SEQUENCE AELLDPQLLD AWLAFWGAVG SIEAIGRVHD HSYGEYRALL VGVLRQLAEE DATA SEQUENCE GGWADFDAEL AAISLSALLD GLWLESGLNP ATFTPRQGVQ ICEAWVDGLE DATA SEQUENCE AGAHRRFR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.531 175.510 0.035 0.000 1.280 2 N CA 0.000 53.064 53.050 0.023 0.000 0.885 2 N CB 0.000 38.498 38.487 0.019 0.000 1.341 3 Q N 1.400 121.220 119.800 0.034 0.000 2.137 3 Q HA 0.161 4.501 4.340 0.001 0.000 0.198 3 Q C 1.224 177.273 176.000 0.081 0.000 0.960 3 Q CA 1.801 57.633 55.803 0.049 0.000 0.847 3 Q CB -0.030 28.721 28.738 0.022 0.000 0.915 3 Q HN 0.455 nan 8.270 nan 0.000 0.448 4 E N -0.599 119.638 120.200 0.061 0.000 2.118 4 E HA -0.172 4.179 4.350 0.001 0.000 0.195 4 E C 1.881 178.527 176.600 0.077 0.000 0.992 4 E CA 1.783 58.225 56.400 0.069 0.000 0.804 4 E CB -0.052 29.670 29.700 0.037 0.000 0.741 4 E HN 0.463 nan 8.360 nan 0.000 0.458 5 V N -0.034 119.915 119.914 0.058 0.000 2.446 5 V HA -0.114 4.006 4.120 0.001 0.000 0.244 5 V C 2.367 178.498 176.094 0.061 0.000 1.039 5 V CA 1.527 63.854 62.300 0.046 0.000 1.045 5 V CB -0.630 31.209 31.823 0.028 0.000 0.681 5 V HN 0.177 nan 8.190 nan 0.000 0.459 6 R N -0.435 120.114 120.500 0.082 0.000 2.090 6 R HA -0.080 4.260 4.340 0.001 0.000 0.228 6 R C 2.188 178.573 176.300 0.143 0.000 1.110 6 R CA 1.735 57.888 56.100 0.088 0.000 0.973 6 R CB -0.916 29.431 30.300 0.077 0.000 0.869 6 R HN 0.431 nan 8.270 nan 0.000 0.440 7 F N 3.250 123.209 119.950 0.015 0.000 2.113 7 F HA -0.140 4.387 4.527 0.001 0.000 0.297 7 F C 2.524 178.335 175.800 0.018 0.000 1.103 7 F CA 1.545 59.556 58.000 0.019 0.000 1.248 7 F CB -0.578 38.441 39.000 0.031 0.000 0.999 7 F HN 0.205 nan 8.300 nan 0.000 0.475 8 S N 0.114 115.815 115.700 0.001 0.000 2.419 8 S HA -0.194 4.276 4.470 0.001 0.000 0.235 8 S C 2.009 176.532 174.600 -0.129 0.000 1.019 8 S CA 1.042 59.177 58.200 -0.108 0.000 0.982 8 S CB -0.699 62.503 63.200 0.004 0.000 0.789 8 S HN 0.528 nan 8.310 nan 0.000 0.490 9 R N 0.169 120.623 120.500 -0.076 0.000 2.317 9 R HA 0.377 4.717 4.340 0.001 0.000 0.208 9 R C 0.072 176.325 176.300 -0.079 0.000 0.914 9 R CA -0.165 55.899 56.100 -0.060 0.000 1.060 9 R CB -0.152 30.135 30.300 -0.022 0.000 1.015 9 R HN 0.416 nan 8.270 nan 0.000 0.498 10 L N 1.893 123.037 121.223 -0.130 0.000 2.452 10 L HA 0.028 4.368 4.340 0.001 0.000 0.267 10 L C 0.751 177.528 176.870 -0.155 0.000 1.188 10 L CA -0.183 54.576 54.840 -0.135 0.000 0.821 10 L CB 0.425 42.377 42.059 -0.178 0.000 1.102 10 L HN 0.030 nan 8.230 nan 0.000 0.470 11 E N 3.198 123.335 120.200 -0.104 0.000 2.442 11 E HA -0.030 4.320 4.350 0.001 0.000 0.262 11 E C -1.524 175.002 176.600 -0.122 0.000 1.004 11 E CA -1.347 54.998 56.400 -0.091 0.000 0.928 11 E CB 0.270 29.937 29.700 -0.055 0.000 0.937 11 E HN 0.364 nan 8.360 nan 0.000 0.446 12 P HA -0.201 nan 4.420 nan 0.000 0.215 12 P C 0.898 178.148 177.300 -0.083 0.000 1.157 12 P CA 1.471 64.499 63.100 -0.120 0.000 0.874 12 P CB 0.279 31.924 31.700 -0.091 0.000 0.790 13 E N -0.468 119.701 120.200 -0.051 0.000 2.160 13 E HA -0.223 4.127 4.350 0.001 0.000 0.195 13 E C 2.361 178.955 176.600 -0.011 0.000 0.991 13 E CA 0.851 57.238 56.400 -0.023 0.000 0.810 13 E CB -0.220 29.472 29.700 -0.013 0.000 0.742 13 E HN 0.391 nan 8.360 nan 0.000 0.466 14 Q N 0.661 120.445 119.800 -0.027 0.000 2.062 14 Q HA -0.115 4.225 4.340 0.001 0.000 0.196 14 Q C 2.115 178.124 176.000 0.015 0.000 0.967 14 Q CA 0.826 56.626 55.803 -0.006 0.000 0.832 14 Q CB 0.169 28.895 28.738 -0.020 0.000 0.899 14 Q HN 0.128 nan 8.270 nan 0.000 0.442 15 R N 0.573 121.027 120.500 -0.077 0.000 2.096 15 R HA -0.205 4.136 4.340 0.001 0.000 0.240 15 R C 2.437 178.832 176.300 0.159 0.000 1.139 15 R CA 1.829 57.892 56.100 -0.062 0.000 0.952 15 R CB -0.372 29.608 30.300 -0.533 0.000 0.854 15 R HN 0.185 nan 8.270 nan 0.000 0.436 16 K N 0.634 121.078 120.400 0.073 0.000 2.032 16 K HA -0.142 4.179 4.320 0.001 0.000 0.209 16 K C 2.116 178.785 176.600 0.114 0.000 1.048 16 K CA 1.532 57.891 56.287 0.121 0.000 0.927 16 K CB -0.127 32.414 32.500 0.070 0.000 0.712 16 K HN 0.195 nan 8.250 nan 0.000 0.441 17 A N 1.210 124.079 122.820 0.081 0.000 1.930 17 A HA -0.123 4.197 4.320 0.001 0.000 0.217 17 A C 2.047 179.677 177.584 0.078 0.000 1.175 17 A CA 1.400 53.478 52.037 0.068 0.000 0.627 17 A CB -0.548 18.482 19.000 0.050 0.000 0.815 17 A HN 0.454 nan 8.150 nan 0.000 0.443 18 L N -0.691 120.599 121.223 0.111 0.000 2.093 18 L HA -0.029 4.312 4.340 0.001 0.000 0.208 18 L C 2.109 179.023 176.870 0.073 0.000 1.085 18 L CA 1.658 56.563 54.840 0.108 0.000 0.755 18 L CB -0.408 41.759 42.059 0.179 0.000 0.904 18 L HN 0.314 nan 8.230 nan 0.000 0.435 19 L N -0.446 120.837 121.223 0.100 0.000 2.109 19 L HA -0.126 4.214 4.340 0.001 0.000 0.207 19 L C 2.531 179.397 176.870 -0.007 0.000 1.086 19 L CA 1.314 56.164 54.840 0.018 0.000 0.760 19 L CB -0.629 41.441 42.059 0.017 0.000 0.910 19 L HN 0.528 nan 8.230 nan 0.000 0.437 20 I N -1.091 119.500 120.570 0.034 0.000 2.315 20 I HA -0.234 3.936 4.170 0.001 0.000 0.248 20 I C 2.303 178.435 176.117 0.025 0.000 1.117 20 I CA 1.648 62.967 61.300 0.033 0.000 1.404 20 I CB -0.562 37.471 38.000 0.056 0.000 1.071 20 I HN 0.288 nan 8.210 nan 0.000 0.419 21 E N 1.284 121.498 120.200 0.024 0.000 2.110 21 E HA -0.198 4.153 4.350 0.001 0.000 0.193 21 E C 2.178 178.775 176.600 -0.004 0.000 0.988 21 E CA 1.382 57.790 56.400 0.014 0.000 0.804 21 E CB -0.288 29.425 29.700 0.021 0.000 0.745 21 E HN 0.644 nan 8.360 nan 0.000 0.458 22 A N 0.120 122.932 122.820 -0.014 0.000 1.930 22 A HA -0.115 4.206 4.320 0.001 0.000 0.217 22 A C 2.366 179.929 177.584 -0.035 0.000 1.175 22 A CA 1.752 53.771 52.037 -0.030 0.000 0.627 22 A CB -0.788 18.181 19.000 -0.051 0.000 0.815 22 A HN 0.345 nan 8.150 nan 0.000 0.443 23 T N 0.518 115.051 114.554 -0.036 0.000 2.777 23 T HA -0.069 4.281 4.350 0.001 0.000 0.266 23 T C 1.812 176.497 174.700 -0.025 0.000 1.040 23 T CA 1.411 63.494 62.100 -0.029 0.000 1.141 23 T CB -0.359 68.501 68.868 -0.013 0.000 0.868 23 T HN 0.361 nan 8.240 nan 0.000 0.444 24 L N 0.702 121.912 121.223 -0.021 0.000 2.046 24 L HA -0.094 4.246 4.340 0.001 0.000 0.208 24 L C 3.041 179.866 176.870 -0.076 0.000 1.077 24 L CA 1.242 56.044 54.840 -0.063 0.000 0.747 24 L CB -0.652 41.384 42.059 -0.038 0.000 0.896 24 L HN 0.248 nan 8.230 nan 0.000 0.432 25 A N -0.891 121.901 122.820 -0.046 0.000 1.902 25 A HA -0.226 4.095 4.320 0.001 0.000 0.217 25 A C 2.389 179.947 177.584 -0.044 0.000 1.181 25 A CA 1.847 53.857 52.037 -0.046 0.000 0.623 25 A CB -1.150 17.831 19.000 -0.031 0.000 0.818 25 A HN 0.540 nan 8.150 nan 0.000 0.443 26 C N -0.781 118.515 119.300 -0.007 0.000 2.440 26 C HA -0.017 4.443 4.460 0.001 0.000 0.278 26 C C 2.635 177.647 174.990 0.037 0.000 1.295 26 C CA 0.889 59.953 59.018 0.075 0.000 1.738 26 C CB -1.526 26.251 27.740 0.062 0.000 1.987 26 C HN 0.622 nan 8.230 nan 0.000 0.492 27 L N 0.904 122.102 121.223 -0.041 0.000 2.017 27 L HA -0.202 4.138 4.340 0.001 0.000 0.208 27 L C 2.656 179.459 176.870 -0.111 0.000 1.073 27 L CA 1.778 56.566 54.840 -0.086 0.000 0.745 27 L CB -0.687 41.257 42.059 -0.192 0.000 0.894 27 L HN 0.383 nan 8.230 nan 0.000 0.432 28 K N 0.466 120.789 120.400 -0.129 0.000 2.032 28 K HA -0.263 4.058 4.320 0.001 0.000 0.209 28 K C 2.342 178.857 176.600 -0.142 0.000 1.048 28 K CA 1.790 58.001 56.287 -0.127 0.000 0.927 28 K CB -0.059 32.375 32.500 -0.110 0.000 0.712 28 K HN 0.068 nan 8.250 nan 0.000 0.441 29 R N -0.960 119.420 120.500 -0.200 0.000 2.090 29 R HA -0.079 4.262 4.340 0.001 0.000 0.228 29 R C 1.421 177.423 176.300 -0.496 0.000 1.110 29 R CA 1.550 57.415 56.100 -0.392 0.000 0.973 29 R CB 0.075 30.053 30.300 -0.537 0.000 0.869 29 R HN 0.401 nan 8.270 nan 0.000 0.440 30 H N -1.324 117.710 119.070 -0.060 0.000 2.986 30 H HA 0.283 4.839 4.556 0.001 0.000 0.267 30 H C 0.608 175.906 175.328 -0.050 0.000 1.072 30 H CA 0.560 56.574 56.048 -0.057 0.000 1.202 30 H CB 1.042 30.762 29.762 -0.071 0.000 1.535 30 H HN 0.416 nan 8.280 nan 0.000 0.522 31 G N 1.216 110.036 108.800 0.034 0.000 2.846 31 G HA2 -0.322 3.638 3.960 0.001 0.000 0.660 31 G HA3 -0.322 3.638 3.960 0.001 0.000 0.660 31 G C 0.435 175.369 174.900 0.058 0.000 1.464 31 G CA 0.052 45.175 45.100 0.038 0.000 0.891 31 G HN 0.301 nan 8.290 nan 0.000 0.552 32 F N 0.805 120.730 119.950 -0.041 0.000 2.126 32 F HA -0.092 4.435 4.527 0.001 0.000 0.299 32 F C 2.690 178.489 175.800 -0.002 0.000 1.096 32 F CA 2.781 60.766 58.000 -0.026 0.000 1.255 32 F CB -0.111 38.879 39.000 -0.017 0.000 0.997 32 F HN 0.529 nan 8.300 nan 0.000 0.479 33 Q N -0.034 119.780 119.800 0.024 0.000 2.230 33 Q HA 0.047 4.388 4.340 0.001 0.000 0.202 33 Q C 2.329 178.246 176.000 -0.138 0.000 0.963 33 Q CA 1.316 57.079 55.803 -0.067 0.000 0.866 33 Q CB -0.709 28.067 28.738 0.063 0.000 0.931 33 Q HN 0.506 nan 8.270 nan 0.000 0.452 34 G N -0.122 108.625 108.800 -0.088 0.000 2.744 34 G HA2 0.282 4.242 3.960 0.001 0.000 0.211 34 G HA3 0.282 4.242 3.960 0.001 0.000 0.211 34 G C 0.338 175.128 174.900 -0.183 0.000 1.146 34 G CA 0.180 45.224 45.100 -0.094 0.000 0.787 34 G HN 0.403 nan 8.290 nan 0.000 0.534 35 A N 0.734 123.445 122.820 -0.182 0.000 2.511 35 A HA 0.538 4.858 4.320 0.001 0.000 0.242 35 A C 0.678 178.110 177.584 -0.253 0.000 1.069 35 A CA 0.641 52.556 52.037 -0.205 0.000 0.763 35 A CB 0.116 19.002 19.000 -0.189 0.000 1.001 35 A HN 0.941 nan 8.150 nan 0.000 0.498 36 S N 0.666 116.238 115.700 -0.213 0.000 2.627 36 S HA 0.503 4.974 4.470 0.001 0.000 0.283 36 S C 0.807 175.321 174.600 -0.142 0.000 1.127 36 S CA -0.124 57.969 58.200 -0.177 0.000 0.863 36 S CB 1.093 64.195 63.200 -0.163 0.000 1.121 36 S HN 1.861 nan 8.310 nan 0.000 0.479 37 V N 0.167 120.014 119.914 -0.111 0.000 2.407 37 V HA -0.091 4.030 4.120 0.001 0.000 0.248 37 V C 2.303 178.343 176.094 -0.090 0.000 1.055 37 V CA 1.520 63.764 62.300 -0.093 0.000 1.049 37 V CB -1.148 30.640 31.823 -0.058 0.000 0.662 37 V HN 0.879 nan 8.190 nan 0.000 0.455 38 R N 0.425 120.873 120.500 -0.088 0.000 2.091 38 R HA -0.128 4.212 4.340 0.001 0.000 0.238 38 R C 2.545 178.787 176.300 -0.097 0.000 1.136 38 R CA 2.200 58.249 56.100 -0.084 0.000 0.959 38 R CB -0.367 29.887 30.300 -0.077 0.000 0.856 38 R HN 0.572 nan 8.270 nan 0.000 0.437 39 K N 0.286 120.611 120.400 -0.125 0.000 2.025 39 K HA -0.081 4.239 4.320 0.001 0.000 0.207 39 K C 2.082 178.630 176.600 -0.088 0.000 1.049 39 K CA 1.252 57.464 56.287 -0.126 0.000 0.933 39 K CB -0.129 32.243 32.500 -0.213 0.000 0.714 39 K HN 0.126 nan 8.250 nan 0.000 0.438 40 I N 0.865 121.377 120.570 -0.097 0.000 2.208 40 I HA -0.366 3.804 4.170 0.001 0.000 0.245 40 I C 2.336 178.394 176.117 -0.099 0.000 1.097 40 I CA 1.012 62.257 61.300 -0.091 0.000 1.363 40 I CB -0.339 37.593 38.000 -0.112 0.000 1.051 40 I HN 0.255 nan 8.210 nan 0.000 0.413 41 C N 0.446 119.684 119.300 -0.103 0.000 2.450 41 C HA 0.031 4.492 4.460 0.001 0.000 0.279 41 C C 3.150 178.079 174.990 -0.102 0.000 1.335 41 C CA 0.631 59.581 59.018 -0.113 0.000 1.749 41 C CB -1.113 26.568 27.740 -0.097 0.000 1.963 41 C HN 0.580 nan 8.230 nan 0.000 0.501 42 A N 0.694 123.466 122.820 -0.079 0.000 1.930 42 A HA -0.180 4.140 4.320 0.001 0.000 0.217 42 A C 2.016 179.567 177.584 -0.054 0.000 1.175 42 A CA 2.053 54.052 52.037 -0.063 0.000 0.627 42 A CB -0.484 18.485 19.000 -0.052 0.000 0.815 42 A HN 0.562 nan 8.150 nan 0.000 0.443 43 E N 0.506 120.675 120.200 -0.051 0.000 2.031 43 E HA -0.065 4.285 4.350 0.001 0.000 0.193 43 E C 2.000 178.568 176.600 -0.053 0.000 0.994 43 E CA 1.711 58.087 56.400 -0.039 0.000 0.800 43 E CB -0.539 29.144 29.700 -0.028 0.000 0.752 43 E HN 0.433 nan 8.360 nan 0.000 0.447 44 A N -0.312 122.460 122.820 -0.080 0.000 2.019 44 A HA 0.077 4.398 4.320 0.001 0.000 0.219 44 A C 1.943 179.452 177.584 -0.125 0.000 1.164 44 A CA 1.584 53.556 52.037 -0.108 0.000 0.644 44 A CB -1.039 17.862 19.000 -0.166 0.000 0.805 44 A HN 0.696 nan 8.150 nan 0.000 0.449 45 G N -1.560 107.171 108.800 -0.114 0.000 2.160 45 G HA2 -0.064 3.897 3.960 0.001 0.000 0.244 45 G HA3 -0.064 3.897 3.960 0.001 0.000 0.244 45 G C 0.297 175.099 174.900 -0.162 0.000 1.022 45 G CA 0.837 45.874 45.100 -0.106 0.000 0.741 45 G HN 1.858 nan 8.290 nan 0.000 0.508 46 V N -2.438 117.340 119.914 -0.227 0.000 3.113 46 V HA 0.968 5.088 4.120 0.001 0.000 0.316 46 V C 0.623 176.622 176.094 -0.158 0.000 1.125 46 V CA -0.114 62.019 62.300 -0.278 0.000 1.026 46 V CB 1.704 33.163 31.823 -0.607 0.000 1.080 46 V HN 1.516 nan 8.190 nan 0.000 0.444 47 S N 0.695 116.330 115.700 -0.108 0.000 2.601 47 S HA 0.383 4.854 4.470 0.001 0.000 0.271 47 S C 0.824 175.406 174.600 -0.031 0.000 1.305 47 S CA 0.057 58.227 58.200 -0.049 0.000 1.022 47 S CB 1.338 64.528 63.200 -0.017 0.000 0.940 47 S HN 1.086 nan 8.310 nan 0.000 0.525 48 V N 3.250 123.152 119.914 -0.021 0.000 2.453 48 V HA 0.058 4.179 4.120 0.001 0.000 0.247 48 V C 2.743 178.853 176.094 0.026 0.000 1.048 48 V CA 1.864 64.161 62.300 -0.006 0.000 1.049 48 V CB -1.804 30.009 31.823 -0.017 0.000 0.672 48 V HN 1.012 nan 8.190 nan 0.000 0.457 49 G N 0.416 109.230 108.800 0.022 0.000 2.418 49 G HA2 -0.193 3.767 3.960 0.001 0.000 0.217 49 G HA3 -0.193 3.767 3.960 0.001 0.000 0.217 49 G C 1.484 176.416 174.900 0.054 0.000 1.158 49 G CA 0.837 45.957 45.100 0.032 0.000 0.771 49 G HN 0.360 nan 8.290 nan 0.000 0.545 50 L N 0.621 121.883 121.223 0.066 0.000 2.013 50 L HA -0.074 4.266 4.340 0.001 0.000 0.212 50 L C 2.696 179.701 176.870 0.225 0.000 1.073 50 L CA 1.112 56.028 54.840 0.127 0.000 0.753 50 L CB -0.688 41.462 42.059 0.153 0.000 0.890 50 L HN 0.112 nan 8.230 nan 0.000 0.432 51 I N -0.553 120.143 120.570 0.211 0.000 2.439 51 I HA -0.159 4.011 4.170 0.001 0.000 0.251 51 I C 2.101 178.391 176.117 0.288 0.000 1.139 51 I CA 0.745 62.239 61.300 0.323 0.000 1.438 51 I CB -1.296 36.811 38.000 0.179 0.000 1.085 51 I HN 0.298 nan 8.210 nan 0.000 0.427 52 N N -0.044 118.752 118.700 0.159 0.000 2.192 52 N HA -0.249 4.492 4.740 0.001 0.000 0.188 52 N C 1.960 177.521 175.510 0.085 0.000 1.013 52 N CA 1.104 54.222 53.050 0.115 0.000 0.863 52 N CB -0.575 37.953 38.487 0.068 0.000 0.990 52 N HN 0.506 nan 8.380 nan 0.000 0.430 53 H N -0.300 118.725 119.070 -0.075 0.000 2.389 53 H HA -0.046 4.510 4.556 0.001 0.000 0.299 53 H C 0.899 176.031 175.328 -0.326 0.000 1.081 53 H CA 1.474 57.377 56.048 -0.243 0.000 1.345 53 H CB 0.251 29.774 29.762 -0.399 0.000 1.393 53 H HN 0.452 nan 8.280 nan 0.000 0.520 54 H N -2.199 116.905 119.070 0.057 0.000 2.582 54 H HA 0.139 4.695 4.556 0.000 0.000 0.269 54 H C -0.343 174.696 175.328 -0.482 0.000 0.962 54 H CA 0.083 55.993 56.048 -0.231 0.000 1.230 54 H CB 0.513 30.151 29.762 -0.206 0.000 1.445 54 H HN 0.174 nan 8.280 nan 0.000 0.528 55 Y N -0.249 120.114 120.300 0.106 0.000 2.457 55 Y HA 0.142 4.693 4.550 0.001 0.000 0.343 55 Y C 0.189 176.110 175.900 0.035 0.000 0.994 55 Y CA -1.204 56.940 58.100 0.073 0.000 1.031 55 Y CB 1.686 40.200 38.460 0.090 0.000 1.246 55 Y HN -0.079 nan 8.280 nan 0.000 0.449 56 D N 1.480 121.981 120.400 0.169 0.000 2.144 56 D HA 0.120 4.760 4.640 0.001 0.000 0.199 56 D C 1.008 177.366 176.300 0.097 0.000 0.984 56 D CA 1.921 55.980 54.000 0.100 0.000 0.834 56 D CB 0.275 41.122 40.800 0.079 0.000 0.955 56 D HN 0.822 nan 8.370 nan 0.000 0.465 57 G N -0.901 107.971 108.800 0.119 0.000 2.323 57 G HA2 0.043 4.003 3.960 0.001 0.000 0.291 57 G HA3 0.043 4.003 3.960 0.001 0.000 0.291 57 G C 0.289 175.218 174.900 0.049 0.000 1.278 57 G CA 0.077 45.215 45.100 0.065 0.000 0.860 57 G HN 0.006 nan 8.290 nan 0.000 0.504 58 K N -0.224 120.176 120.400 -0.001 0.000 2.032 58 K HA -0.146 4.174 4.320 0.001 0.000 0.209 58 K C 1.732 178.366 176.600 0.056 0.000 1.048 58 K CA 2.600 58.864 56.287 -0.038 0.000 0.927 58 K CB -0.351 32.061 32.500 -0.146 0.000 0.712 58 K HN 0.318 nan 8.250 nan 0.000 0.441 59 D N 0.623 121.097 120.400 0.122 0.000 2.116 59 D HA -0.194 4.446 4.640 0.001 0.000 0.193 59 D C 1.882 178.299 176.300 0.195 0.000 0.998 59 D CA 1.743 55.882 54.000 0.232 0.000 0.836 59 D CB -0.417 40.506 40.800 0.206 0.000 0.951 59 D HN 0.462 nan 8.370 nan 0.000 0.449 60 A N 0.248 123.167 122.820 0.165 0.000 1.930 60 A HA -0.092 4.229 4.320 0.001 0.000 0.217 60 A C 2.387 180.106 177.584 0.224 0.000 1.175 60 A CA 0.832 52.989 52.037 0.201 0.000 0.627 60 A CB -0.690 18.457 19.000 0.246 0.000 0.815 60 A HN 0.202 nan 8.150 nan 0.000 0.443 61 L N -0.676 120.614 121.223 0.112 0.000 2.027 61 L HA -0.145 4.195 4.340 0.001 0.000 0.206 61 L C 2.545 179.454 176.870 0.066 0.000 1.074 61 L CA 1.069 55.880 54.840 -0.049 0.000 0.745 61 L CB -0.448 41.487 42.059 -0.206 0.000 0.898 61 L HN 0.244 nan 8.230 nan 0.000 0.433 62 V N -0.061 119.939 119.914 0.142 0.000 2.343 62 V HA -0.295 3.825 4.120 0.001 0.000 0.247 62 V C 2.712 178.942 176.094 0.225 0.000 1.051 62 V CA 1.790 64.243 62.300 0.254 0.000 1.036 62 V CB -0.936 31.131 31.823 0.406 0.000 0.654 62 V HN 0.488 nan 8.190 nan 0.000 0.451 63 A N -0.582 122.348 122.820 0.184 0.000 1.902 63 A HA -0.196 4.124 4.320 0.001 0.000 0.217 63 A C 2.215 179.837 177.584 0.065 0.000 1.181 63 A CA 1.595 53.705 52.037 0.122 0.000 0.623 63 A CB -0.412 18.654 19.000 0.111 0.000 0.818 63 A HN 0.491 nan 8.150 nan 0.000 0.443 64 E N -0.067 120.198 120.200 0.107 0.000 2.110 64 E HA -0.108 4.242 4.350 0.001 0.000 0.193 64 E C 2.309 178.944 176.600 0.058 0.000 0.988 64 E CA 1.197 57.656 56.400 0.099 0.000 0.804 64 E CB -0.533 29.291 29.700 0.207 0.000 0.745 64 E HN 0.574 nan 8.360 nan 0.000 0.458 65 A N 0.546 123.412 122.820 0.076 0.000 1.930 65 A HA -0.188 4.133 4.320 0.001 0.000 0.217 65 A C 2.116 179.681 177.584 -0.032 0.000 1.175 65 A CA 1.156 53.243 52.037 0.083 0.000 0.627 65 A CB -0.620 18.491 19.000 0.185 0.000 0.815 65 A HN 0.269 nan 8.150 nan 0.000 0.443 66 Y N -0.089 119.916 120.300 -0.491 0.000 2.184 66 Y HA -0.088 4.463 4.550 0.001 0.000 0.290 66 Y C 1.995 177.587 175.900 -0.513 0.000 1.129 66 Y CA 1.185 58.650 58.100 -1.058 0.000 1.144 66 Y CB -0.853 36.833 38.460 -1.290 0.000 0.995 66 Y HN 0.227 nan 8.280 nan 0.000 0.513 67 L N 0.489 121.571 121.223 -0.234 0.000 2.043 67 L HA -0.212 4.129 4.340 0.001 0.000 0.212 67 L C 2.484 179.297 176.870 -0.095 0.000 1.075 67 L CA 2.313 57.047 54.840 -0.177 0.000 0.752 67 L CB -1.023 40.976 42.059 -0.100 0.000 0.891 67 L HN 0.233 nan 8.230 nan 0.000 0.432 68 A N -1.776 121.010 122.820 -0.056 0.000 1.897 68 A HA -0.085 4.235 4.320 0.001 0.000 0.215 68 A C 2.220 179.800 177.584 -0.007 0.000 1.181 68 A CA 1.592 53.621 52.037 -0.014 0.000 0.620 68 A CB -0.873 18.135 19.000 0.014 0.000 0.821 68 A HN 0.261 nan 8.150 nan 0.000 0.443 69 V N 0.766 120.660 119.914 -0.034 0.000 2.358 69 V HA -0.227 3.893 4.120 0.001 0.000 0.246 69 V C 2.961 179.082 176.094 0.046 0.000 1.047 69 V CA 2.460 64.755 62.300 -0.009 0.000 1.035 69 V CB -1.375 30.382 31.823 -0.111 0.000 0.658 69 V HN 0.807 nan 8.190 nan 0.000 0.452 70 T N -1.315 113.235 114.554 -0.006 0.000 2.857 70 T HA -0.050 4.300 4.350 0.001 0.000 0.266 70 T C 2.037 176.777 174.700 0.067 0.000 1.048 70 T CA 1.240 63.393 62.100 0.088 0.000 1.139 70 T CB -0.854 68.007 68.868 -0.011 0.000 0.874 70 T HN 0.464 nan 8.240 nan 0.000 0.455 71 G N 1.579 110.393 108.800 0.024 0.000 2.440 71 G HA2 -0.277 3.684 3.960 0.001 0.000 0.218 71 G HA3 -0.277 3.684 3.960 0.001 0.000 0.218 71 G C 1.713 176.637 174.900 0.041 0.000 1.154 71 G CA 0.789 45.908 45.100 0.032 0.000 0.767 71 G HN 0.529 nan 8.290 nan 0.000 0.552 72 R N -0.042 120.485 120.500 0.046 0.000 2.073 72 R HA -0.063 4.277 4.340 0.001 0.000 0.234 72 R C 2.684 179.016 176.300 0.052 0.000 1.134 72 R CA 1.675 57.805 56.100 0.049 0.000 0.952 72 R CB -0.493 29.843 30.300 0.059 0.000 0.850 72 R HN 0.265 nan 8.270 nan 0.000 0.433 73 V N 1.227 121.189 119.914 0.079 0.000 2.255 73 V HA -0.307 3.814 4.120 0.001 0.000 0.247 73 V C 2.475 178.593 176.094 0.040 0.000 1.051 73 V CA 1.992 64.329 62.300 0.062 0.000 1.018 73 V CB -0.462 31.425 31.823 0.107 0.000 0.641 73 V HN 0.347 nan 8.190 nan 0.000 0.445 74 M N -0.459 119.182 119.600 0.069 0.000 2.108 74 M HA -0.144 4.336 4.480 0.001 0.000 0.261 74 M C 2.201 178.514 176.300 0.022 0.000 1.066 74 M CA 1.742 57.075 55.300 0.056 0.000 1.107 74 M CB -0.765 31.870 32.600 0.058 0.000 1.356 74 M HN 0.166 nan 8.290 nan 0.000 0.406 75 R N -0.850 119.663 120.500 0.020 0.000 2.081 75 R HA -0.096 4.245 4.340 0.001 0.000 0.235 75 R C 2.156 178.453 176.300 -0.004 0.000 1.131 75 R CA 1.382 57.488 56.100 0.010 0.000 0.960 75 R CB -0.588 29.720 30.300 0.014 0.000 0.856 75 R HN 0.373 nan 8.270 nan 0.000 0.436 76 L N 0.488 121.704 121.223 -0.012 0.000 2.093 76 L HA -0.178 4.163 4.340 0.001 0.000 0.208 76 L C 2.332 179.157 176.870 -0.075 0.000 1.085 76 L CA 1.154 55.974 54.840 -0.034 0.000 0.755 76 L CB -0.349 41.690 42.059 -0.033 0.000 0.904 76 L HN 0.212 nan 8.230 nan 0.000 0.435 77 L N -0.847 120.311 121.223 -0.108 0.000 2.072 77 L HA -0.148 4.192 4.340 0.001 0.000 0.205 77 L C 2.803 179.649 176.870 -0.040 0.000 1.079 77 L CA 0.948 55.673 54.840 -0.191 0.000 0.752 77 L CB -0.434 41.447 42.059 -0.297 0.000 0.906 77 L HN 0.208 nan 8.230 nan 0.000 0.436 78 R N 0.315 120.812 120.500 -0.005 0.000 2.073 78 R HA -0.135 4.206 4.340 0.001 0.000 0.234 78 R C 2.298 178.601 176.300 0.004 0.000 1.134 78 R CA 1.453 57.560 56.100 0.012 0.000 0.952 78 R CB -0.520 29.784 30.300 0.007 0.000 0.850 78 R HN 0.380 nan 8.270 nan 0.000 0.433 79 G N 0.060 108.857 108.800 -0.006 0.000 2.469 79 G HA2 -0.344 3.616 3.960 0.001 0.000 0.219 79 G HA3 -0.344 3.616 3.960 0.001 0.000 0.219 79 G C 1.487 176.383 174.900 -0.006 0.000 1.150 79 G CA 1.000 46.097 45.100 -0.006 0.000 0.763 79 G HN 0.502 nan 8.290 nan 0.000 0.561 80 A N 0.740 123.552 122.820 -0.014 0.000 1.877 80 A HA 0.015 4.335 4.320 0.001 0.000 0.216 80 A C 2.437 180.028 177.584 0.012 0.000 1.186 80 A CA 1.448 53.480 52.037 -0.008 0.000 0.620 80 A CB -0.388 18.590 19.000 -0.037 0.000 0.822 80 A HN 0.389 nan 8.150 nan 0.000 0.443 81 I N -0.251 120.337 120.570 0.031 0.000 2.226 81 I HA -0.220 3.951 4.170 0.001 0.000 0.245 81 I C 1.593 177.709 176.117 -0.001 0.000 1.100 81 I CA 1.494 62.807 61.300 0.022 0.000 1.374 81 I CB -0.452 37.568 38.000 0.033 0.000 1.057 81 I HN 0.232 nan 8.210 nan 0.000 0.413 82 D N 0.171 120.571 120.400 -0.000 0.000 2.269 82 D HA -0.102 4.539 4.640 0.001 0.000 0.208 82 D C 1.978 178.274 176.300 -0.006 0.000 0.963 82 D CA 1.569 55.566 54.000 -0.006 0.000 0.864 82 D CB -0.020 40.777 40.800 -0.005 0.000 0.936 82 D HN 0.409 nan 8.370 nan 0.000 0.505 83 T N -2.764 111.788 114.554 -0.003 0.000 3.054 83 T HA 0.483 4.834 4.350 0.001 0.000 0.255 83 T C 0.745 175.444 174.700 -0.003 0.000 1.035 83 T CA -0.382 61.717 62.100 -0.002 0.000 0.941 83 T CB 0.396 69.264 68.868 0.001 0.000 1.026 83 T HN 0.026 nan 8.240 nan 0.000 0.533 84 A N 2.753 125.570 122.820 -0.005 0.000 2.363 84 A HA 0.664 4.984 4.320 0.001 0.000 0.270 84 A C -1.370 176.207 177.584 -0.013 0.000 1.121 84 A CA -1.257 50.776 52.037 -0.008 0.000 0.800 84 A CB 0.405 19.398 19.000 -0.012 0.000 1.052 84 A HN 0.252 nan 8.150 nan 0.000 0.493 85 P HA 0.105 nan 4.420 nan 0.000 0.199 85 P C 1.060 178.347 177.300 -0.022 0.000 1.059 85 P CA 0.689 63.781 63.100 -0.015 0.000 0.723 85 P CB -0.113 31.582 31.700 -0.009 0.000 0.680 86 G N -0.640 108.147 108.800 -0.020 0.000 3.090 86 G HA2 0.409 4.369 3.960 0.001 0.000 0.259 86 G HA3 0.409 4.369 3.960 0.001 0.000 0.259 86 G C 0.537 175.415 174.900 -0.037 0.000 0.797 86 G CA 0.397 45.482 45.100 -0.026 0.000 2.032 86 G HN 0.678 nan 8.290 nan 0.000 0.614 87 G N -0.327 108.446 108.800 -0.045 0.000 2.582 87 G HA2 0.234 4.194 3.960 0.001 0.000 0.222 87 G HA3 0.234 4.194 3.960 0.001 0.000 0.222 87 G C 1.096 175.955 174.900 -0.069 0.000 1.311 87 G CA 0.069 45.132 45.100 -0.061 0.000 0.915 87 G HN 1.232 nan 8.290 nan 0.000 0.528 88 A N -0.603 122.164 122.820 -0.087 0.000 1.902 88 A HA 0.025 4.345 4.320 0.001 0.000 0.217 88 A C 2.440 179.974 177.584 -0.084 0.000 1.181 88 A CA 2.344 54.322 52.037 -0.097 0.000 0.623 88 A CB -0.360 18.565 19.000 -0.125 0.000 0.818 88 A HN 0.684 nan 8.150 nan 0.000 0.443 89 R N -0.731 119.735 120.500 -0.057 0.000 2.073 89 R HA -0.050 4.291 4.340 0.001 0.000 0.229 89 R C -0.548 175.731 176.300 -0.035 0.000 1.120 89 R CA 1.351 57.435 56.100 -0.027 0.000 0.967 89 R CB -1.579 28.730 30.300 0.014 0.000 0.862 89 R HN 0.364 nan 8.270 nan 0.000 0.436 90 P HA -0.142 nan 4.420 nan 0.000 0.216 90 P C 0.965 178.236 177.300 -0.048 0.000 1.150 90 P CA 1.442 64.528 63.100 -0.024 0.000 0.843 90 P CB -0.054 31.636 31.700 -0.018 0.000 0.787 91 R N -1.025 119.432 120.500 -0.071 0.000 2.073 91 R HA 0.006 4.346 4.340 0.001 0.000 0.229 91 R C 2.362 178.571 176.300 -0.152 0.000 1.120 91 R CA 0.987 57.036 56.100 -0.085 0.000 0.967 91 R CB -0.968 29.280 30.300 -0.086 0.000 0.862 91 R HN 0.204 nan 8.270 nan 0.000 0.436 92 L N 0.156 121.228 121.223 -0.251 0.000 2.046 92 L HA -0.201 4.139 4.340 0.001 0.000 0.208 92 L C 2.352 178.751 176.870 -0.785 0.000 1.077 92 L CA 1.273 55.769 54.840 -0.572 0.000 0.747 92 L CB -0.351 41.422 42.059 -0.478 0.000 0.896 92 L HN 0.161 nan 8.230 nan 0.000 0.432 93 S N -0.093 115.406 115.700 -0.336 0.000 2.359 93 S HA -0.219 4.251 4.470 0.001 0.000 0.224 93 S C 2.206 176.814 174.600 0.013 0.000 1.035 93 S CA 1.247 59.408 58.200 -0.066 0.000 1.018 93 S CB -0.418 62.816 63.200 0.058 0.000 0.876 93 S HN 0.515 nan 8.310 nan 0.000 0.448 94 A N 0.956 123.769 122.820 -0.011 0.000 1.908 94 A HA -0.120 4.200 4.320 0.001 0.000 0.218 94 A C 1.912 179.530 177.584 0.057 0.000 1.181 94 A CA 1.563 53.618 52.037 0.031 0.000 0.627 94 A CB -0.940 18.068 19.000 0.014 0.000 0.818 94 A HN 0.498 nan 8.150 nan 0.000 0.445 95 F N -0.392 119.466 119.950 -0.154 0.000 2.095 95 F HA -0.180 4.347 4.527 0.001 0.000 0.298 95 F C 1.956 177.790 175.800 0.057 0.000 1.104 95 F CA 1.866 59.789 58.000 -0.128 0.000 1.232 95 F CB -0.219 38.613 39.000 -0.281 0.000 0.987 95 F HN 0.236 nan 8.300 nan 0.000 0.475 96 F N 1.015 121.186 119.950 0.367 0.000 2.134 96 F HA -0.164 4.364 4.527 0.001 0.000 0.299 96 F C 2.486 178.468 175.800 0.304 0.000 1.097 96 F CA 1.118 59.333 58.000 0.358 0.000 1.264 96 F CB -1.400 37.800 39.000 0.334 0.000 1.001 96 F HN 0.033 nan 8.300 nan 0.000 0.479 97 E N 0.356 120.784 120.200 0.380 0.000 2.051 97 E HA -0.192 4.158 4.350 0.001 0.000 0.192 97 E C 2.491 179.196 176.600 0.175 0.000 0.991 97 E CA 1.300 57.858 56.400 0.262 0.000 0.799 97 E CB -0.780 29.022 29.700 0.170 0.000 0.748 97 E HN 0.321 nan 8.360 nan 0.000 0.449 98 A N 1.322 124.184 122.820 0.070 0.000 1.908 98 A HA -0.182 4.139 4.320 0.001 0.000 0.218 98 A C 2.513 180.058 177.584 -0.065 0.000 1.181 98 A CA 1.935 53.957 52.037 -0.024 0.000 0.627 98 A CB -0.595 18.333 19.000 -0.120 0.000 0.818 98 A HN 0.180 nan 8.150 nan 0.000 0.445 99 S N -1.160 114.468 115.700 -0.121 0.000 2.383 99 S HA -0.087 4.384 4.470 0.001 0.000 0.229 99 S C 0.963 175.347 174.600 -0.360 0.000 1.030 99 S CA 1.338 59.377 58.200 -0.268 0.000 1.002 99 S CB -0.378 62.657 63.200 -0.275 0.000 0.829 99 S HN 0.553 nan 8.310 nan 0.000 0.467 100 F N 1.875 121.911 119.950 0.143 0.000 2.647 100 F HA 0.295 4.822 4.527 0.001 0.000 0.300 100 F C 1.205 177.070 175.800 0.109 0.000 1.106 100 F CA -0.692 57.399 58.000 0.152 0.000 1.313 100 F CB -0.227 38.874 39.000 0.168 0.000 1.007 100 F HN 0.015 nan 8.300 nan 0.000 0.536 101 S N -0.015 115.782 115.700 0.163 0.000 2.600 101 S HA 0.483 4.953 4.470 0.001 0.000 0.265 101 S C 1.561 176.222 174.600 0.102 0.000 1.325 101 S CA -0.216 58.054 58.200 0.117 0.000 1.002 101 S CB 1.531 64.774 63.200 0.072 0.000 0.921 101 S HN 0.206 nan 8.310 nan 0.000 0.554 102 A N 1.312 124.183 122.820 0.085 0.000 1.908 102 A HA -0.102 4.218 4.320 0.001 0.000 0.218 102 A C 1.979 179.609 177.584 0.078 0.000 1.181 102 A CA 1.923 54.005 52.037 0.075 0.000 0.627 102 A CB -1.341 17.693 19.000 0.057 0.000 0.818 102 A HN 0.935 nan 8.150 nan 0.000 0.445 103 E N 0.147 120.387 120.200 0.067 0.000 2.068 103 E HA -0.227 4.124 4.350 0.001 0.000 0.207 103 E C 1.830 178.484 176.600 0.091 0.000 1.032 103 E CA 1.928 58.368 56.400 0.067 0.000 0.839 103 E CB -0.396 29.331 29.700 0.046 0.000 0.758 103 E HN 0.648 nan 8.360 nan 0.000 0.457 104 L N -0.670 120.601 121.223 0.080 0.000 2.416 104 L HA 0.064 4.404 4.340 0.001 0.000 0.216 104 L C 1.929 178.948 176.870 0.247 0.000 1.098 104 L CA 0.016 54.911 54.840 0.092 0.000 0.840 104 L CB 0.026 42.068 42.059 -0.028 0.000 0.981 104 L HN 0.126 nan 8.230 nan 0.000 0.462 105 L N -0.297 121.051 121.223 0.208 0.000 2.375 105 L HA 0.097 4.437 4.340 0.001 0.000 0.215 105 L C 0.840 177.789 176.870 0.131 0.000 1.108 105 L CA 0.782 55.753 54.840 0.220 0.000 0.830 105 L CB -0.265 41.885 42.059 0.151 0.000 0.959 105 L HN 0.084 nan 8.230 nan 0.000 0.457 106 D N 0.325 120.805 120.400 0.132 0.000 2.434 106 D HA 0.014 4.654 4.640 0.001 0.000 0.252 106 D C -1.754 174.606 176.300 0.099 0.000 1.185 106 D CA -1.450 52.598 54.000 0.081 0.000 0.886 106 D CB 1.394 42.242 40.800 0.081 0.000 1.148 106 D HN 0.108 nan 8.370 nan 0.000 0.483 107 P HA 0.011 nan 4.420 nan 0.000 0.253 107 P C 1.072 178.398 177.300 0.043 0.000 1.281 107 P CA 0.137 63.219 63.100 -0.030 0.000 0.792 107 P CB 0.215 31.826 31.700 -0.149 0.000 1.193 108 Q N 0.571 120.412 119.800 0.068 0.000 2.103 108 Q HA -0.192 4.148 4.340 0.001 0.000 0.213 108 Q C 1.433 177.483 176.000 0.084 0.000 1.008 108 Q CA 1.668 57.509 55.803 0.063 0.000 0.879 108 Q CB -0.546 28.232 28.738 0.067 0.000 0.946 108 Q HN 0.265 nan 8.270 nan 0.000 0.413 109 L N 0.594 121.922 121.223 0.176 0.000 2.612 109 L HA 0.000 4.340 4.340 0.001 0.000 0.230 109 L C 1.823 178.838 176.870 0.243 0.000 1.140 109 L CA -0.362 54.587 54.840 0.180 0.000 0.896 109 L CB -0.132 42.067 42.059 0.233 0.000 1.065 109 L HN 0.341 nan 8.230 nan 0.000 0.447 110 L N 0.380 121.742 121.223 0.231 0.000 2.042 110 L HA -0.235 4.105 4.340 0.001 0.000 0.210 110 L C 1.879 178.800 176.870 0.084 0.000 1.076 110 L CA 1.986 56.952 54.840 0.210 0.000 0.749 110 L CB -0.466 41.589 42.059 -0.006 0.000 0.893 110 L HN 0.201 nan 8.230 nan 0.000 0.432 111 D N -0.298 120.097 120.400 -0.008 0.000 2.218 111 D HA -0.111 4.529 4.640 0.001 0.000 0.204 111 D C 2.143 178.324 176.300 -0.198 0.000 0.976 111 D CA 1.280 55.235 54.000 -0.076 0.000 0.853 111 D CB -0.093 40.659 40.800 -0.079 0.000 0.939 111 D HN 0.544 nan 8.370 nan 0.000 0.481 112 A N 0.094 122.742 122.820 -0.288 0.000 1.840 112 A HA -0.116 4.204 4.320 0.001 0.000 0.214 112 A C 2.138 179.076 177.584 -1.078 0.000 1.198 112 A CA 0.990 52.592 52.037 -0.726 0.000 0.608 112 A CB -1.292 17.314 19.000 -0.657 0.000 0.839 112 A HN 0.264 nan 8.150 nan 0.000 0.443 113 W N 0.264 121.197 121.300 -0.612 0.000 2.290 113 W HA -0.259 4.401 4.660 0.000 0.000 0.323 113 W C 2.182 178.151 176.519 -0.916 0.000 1.260 113 W CA 1.562 58.468 57.345 -0.731 0.000 1.266 113 W CB -0.522 28.556 29.460 -0.636 0.000 1.149 113 W HN 0.252 nan 8.180 nan 0.000 0.482 114 L N -0.515 120.564 121.223 -0.241 0.000 2.046 114 L HA -0.247 4.093 4.340 0.001 0.000 0.208 114 L C 2.647 179.493 176.870 -0.039 0.000 1.077 114 L CA 1.367 56.203 54.840 -0.007 0.000 0.747 114 L CB -1.342 40.752 42.059 0.059 0.000 0.896 114 L HN 0.052 nan 8.230 nan 0.000 0.432 115 A N -0.041 122.650 122.820 -0.215 0.000 1.902 115 A HA -0.202 4.118 4.320 0.001 0.000 0.217 115 A C 1.992 179.452 177.584 -0.207 0.000 1.181 115 A CA 1.449 53.369 52.037 -0.195 0.000 0.623 115 A CB -0.710 18.124 19.000 -0.277 0.000 0.818 115 A HN 0.261 nan 8.150 nan 0.000 0.443 116 F N -1.115 118.622 119.950 -0.356 0.000 2.069 116 F HA -0.195 4.333 4.527 0.001 0.000 0.298 116 F C 2.267 177.908 175.800 -0.265 0.000 1.113 116 F CA 0.582 58.237 58.000 -0.574 0.000 1.214 116 F CB -1.222 37.014 39.000 -1.273 0.000 0.978 116 F HN 0.352 nan 8.300 nan 0.000 0.474 117 W N 0.722 122.028 121.300 0.010 0.000 2.338 117 W HA -0.075 4.585 4.660 0.000 0.000 0.304 117 W C 2.663 179.137 176.519 -0.076 0.000 1.212 117 W CA 1.322 58.658 57.345 -0.015 0.000 1.264 117 W CB -1.840 27.650 29.460 0.049 0.000 1.142 117 W HN 0.114 nan 8.180 nan 0.000 0.512 118 G N 0.094 108.994 108.800 0.166 0.000 2.442 118 G HA2 -0.131 3.830 3.960 0.001 0.000 0.219 118 G HA3 -0.131 3.830 3.960 0.001 0.000 0.219 118 G C 1.724 176.576 174.900 -0.080 0.000 1.141 118 G CA 1.569 46.695 45.100 0.043 0.000 0.763 118 G HN 0.280 nan 8.290 nan 0.000 0.554 119 A N -0.193 122.491 122.820 -0.227 0.000 2.123 119 A HA 0.350 4.671 4.320 0.001 0.000 0.214 119 A C 2.427 179.866 177.584 -0.242 0.000 1.152 119 A CA 0.970 52.701 52.037 -0.511 0.000 0.728 119 A CB -0.159 18.151 19.000 -1.151 0.000 0.814 119 A HN 0.194 nan 8.150 nan 0.000 0.464 120 V N 0.004 119.872 119.914 -0.077 0.000 2.380 120 V HA -0.241 3.880 4.120 0.001 0.000 0.251 120 V C 2.605 178.689 176.094 -0.018 0.000 1.063 120 V CA 2.143 64.444 62.300 0.002 0.000 1.055 120 V CB -0.932 30.898 31.823 0.012 0.000 0.657 120 V HN 0.616 nan 8.190 nan 0.000 0.455 121 G N -1.556 107.222 108.800 -0.038 0.000 2.744 121 G HA2 -0.047 3.913 3.960 0.001 0.000 0.211 121 G HA3 -0.047 3.913 3.960 0.001 0.000 0.211 121 G C 1.484 176.379 174.900 -0.009 0.000 1.143 121 G CA 0.980 46.068 45.100 -0.020 0.000 0.788 121 G HN 0.595 nan 8.290 nan 0.000 0.534 122 S N -0.279 115.407 115.700 -0.024 0.000 2.807 122 S HA 0.281 4.752 4.470 0.001 0.000 0.247 122 S C 0.268 174.876 174.600 0.013 0.000 1.078 122 S CA -0.165 58.035 58.200 -0.000 0.000 0.867 122 S CB 0.425 63.626 63.200 0.002 0.000 0.797 122 S HN 0.108 nan 8.310 nan 0.000 0.515 123 I N 2.549 123.110 120.570 -0.016 0.000 2.312 123 I HA 0.328 4.499 4.170 0.001 0.000 0.290 123 I C 1.124 177.266 176.117 0.042 0.000 1.008 123 I CA -0.185 61.131 61.300 0.027 0.000 1.226 123 I CB 1.216 39.229 38.000 0.022 0.000 1.371 123 I HN 0.083 nan 8.210 nan 0.000 0.468 124 E N 4.173 124.406 120.200 0.056 0.000 2.118 124 E HA -0.256 4.094 4.350 0.001 0.000 0.195 124 E C 2.155 178.794 176.600 0.065 0.000 0.992 124 E CA 1.490 57.924 56.400 0.058 0.000 0.804 124 E CB 0.093 29.824 29.700 0.051 0.000 0.741 124 E HN 0.856 nan 8.360 nan 0.000 0.458 125 A N 1.011 123.874 122.820 0.072 0.000 1.948 125 A HA -0.205 4.116 4.320 0.001 0.000 0.220 125 A C 2.028 179.665 177.584 0.089 0.000 1.177 125 A CA 1.309 53.392 52.037 0.075 0.000 0.636 125 A CB -0.381 18.677 19.000 0.096 0.000 0.815 125 A HN 0.193 nan 8.150 nan 0.000 0.449 126 I N -0.944 119.692 120.570 0.110 0.000 2.585 126 I HA -0.029 4.141 4.170 0.001 0.000 0.254 126 I C 2.658 178.908 176.117 0.220 0.000 1.129 126 I CA 1.249 62.658 61.300 0.182 0.000 1.455 126 I CB -1.920 36.144 38.000 0.106 0.000 1.111 126 I HN 0.333 nan 8.210 nan 0.000 0.433 127 G N 1.308 110.196 108.800 0.147 0.000 2.422 127 G HA2 -0.236 3.724 3.960 0.001 0.000 0.218 127 G HA3 -0.236 3.724 3.960 0.001 0.000 0.218 127 G C 1.921 176.932 174.900 0.186 0.000 1.146 127 G CA 0.425 45.625 45.100 0.166 0.000 0.769 127 G HN 0.302 nan 8.290 nan 0.000 0.547 128 R N -0.414 120.158 120.500 0.119 0.000 2.073 128 R HA 0.041 4.381 4.340 0.001 0.000 0.229 128 R C 2.694 179.031 176.300 0.063 0.000 1.120 128 R CA 0.938 57.089 56.100 0.084 0.000 0.967 128 R CB -0.454 29.872 30.300 0.043 0.000 0.862 128 R HN 0.273 nan 8.270 nan 0.000 0.436 129 V N 0.345 120.258 119.914 -0.002 0.000 2.332 129 V HA -0.288 3.833 4.120 0.001 0.000 0.248 129 V C 2.162 178.139 176.094 -0.195 0.000 1.055 129 V CA 2.256 64.443 62.300 -0.189 0.000 1.038 129 V CB -0.650 30.873 31.823 -0.500 0.000 0.651 129 V HN 0.405 nan 8.190 nan 0.000 0.450 130 H N 0.772 119.811 119.070 -0.051 0.000 2.293 130 H HA -0.166 4.391 4.556 0.001 0.000 0.300 130 H C 2.088 177.517 175.328 0.168 0.000 1.082 130 H CA 2.247 58.382 56.048 0.145 0.000 1.308 130 H CB -0.250 29.704 29.762 0.319 0.000 1.375 130 H HN 0.399 nan 8.280 nan 0.000 0.495 131 D N -0.819 119.628 120.400 0.079 0.000 2.104 131 D HA -0.197 4.444 4.640 0.001 0.000 0.194 131 D C 2.135 178.446 176.300 0.019 0.000 0.994 131 D CA 1.744 55.782 54.000 0.064 0.000 0.830 131 D CB -0.722 40.160 40.800 0.136 0.000 0.959 131 D HN 0.589 nan 8.370 nan 0.000 0.452 132 H N 0.866 119.907 119.070 -0.048 0.000 2.293 132 H HA -0.107 4.449 4.556 0.000 0.000 0.300 132 H C 2.095 177.386 175.328 -0.061 0.000 1.082 132 H CA 2.886 58.900 56.048 -0.057 0.000 1.308 132 H CB -0.179 29.541 29.762 -0.069 0.000 1.375 132 H HN 0.085 nan 8.280 nan 0.000 0.495 133 S N -0.796 114.779 115.700 -0.208 0.000 2.368 133 S HA -0.221 4.250 4.470 0.001 0.000 0.224 133 S C 2.247 176.799 174.600 -0.079 0.000 1.029 133 S CA 1.088 59.168 58.200 -0.199 0.000 0.988 133 S CB -1.052 62.089 63.200 -0.099 0.000 0.838 133 S HN 0.581 nan 8.310 nan 0.000 0.462 134 Y N 2.984 123.135 120.300 -0.249 0.000 2.242 134 Y HA 0.161 4.712 4.550 0.001 0.000 0.291 134 Y C 2.418 178.270 175.900 -0.080 0.000 1.137 134 Y CA 0.762 58.737 58.100 -0.207 0.000 1.181 134 Y CB -1.038 37.162 38.460 -0.433 0.000 0.989 134 Y HN 0.302 nan 8.280 nan 0.000 0.527 135 G N -0.390 108.263 108.800 -0.246 0.000 2.408 135 G HA2 -0.228 3.732 3.960 0.001 0.000 0.217 135 G HA3 -0.228 3.732 3.960 0.001 0.000 0.217 135 G C 1.601 176.378 174.900 -0.205 0.000 1.150 135 G CA 0.727 45.673 45.100 -0.257 0.000 0.776 135 G HN 0.477 nan 8.290 nan 0.000 0.542 136 E N -0.738 119.326 120.200 -0.227 0.000 2.077 136 E HA -0.156 4.194 4.350 0.001 0.000 0.193 136 E C 1.996 178.555 176.600 -0.067 0.000 0.989 136 E CA 0.739 57.026 56.400 -0.187 0.000 0.800 136 E CB -0.208 29.315 29.700 -0.295 0.000 0.746 136 E HN 0.572 nan 8.360 nan 0.000 0.452 137 Y N 1.092 121.308 120.300 -0.139 0.000 2.163 137 Y HA -0.164 4.386 4.550 0.000 0.000 0.288 137 Y C 2.260 178.105 175.900 -0.090 0.000 1.136 137 Y CA 1.650 59.722 58.100 -0.047 0.000 1.147 137 Y CB 0.094 38.567 38.460 0.022 0.000 0.987 137 Y HN -0.116 nan 8.280 nan 0.000 0.509 138 R N -0.139 120.339 120.500 -0.036 0.000 2.092 138 R HA -0.091 4.250 4.340 0.001 0.000 0.231 138 R C 2.518 178.712 176.300 -0.177 0.000 1.119 138 R CA 0.920 56.924 56.100 -0.160 0.000 0.970 138 R CB -0.599 29.531 30.300 -0.283 0.000 0.864 138 R HN 0.433 nan 8.270 nan 0.000 0.440 139 A N 1.302 124.030 122.820 -0.153 0.000 1.948 139 A HA -0.195 4.125 4.320 0.001 0.000 0.220 139 A C 2.039 179.545 177.584 -0.130 0.000 1.177 139 A CA 1.219 53.182 52.037 -0.124 0.000 0.636 139 A CB -0.441 18.498 19.000 -0.103 0.000 0.815 139 A HN 0.183 nan 8.150 nan 0.000 0.449 140 L N -0.484 120.646 121.223 -0.155 0.000 2.056 140 L HA -0.069 4.271 4.340 0.001 0.000 0.207 140 L C 2.382 179.102 176.870 -0.250 0.000 1.078 140 L CA 1.529 56.269 54.840 -0.166 0.000 0.749 140 L CB -0.500 41.475 42.059 -0.141 0.000 0.901 140 L HN 0.420 nan 8.230 nan 0.000 0.433 141 L N -2.088 118.926 121.223 -0.347 0.000 2.056 141 L HA -0.183 4.157 4.340 0.001 0.000 0.207 141 L C 2.416 179.168 176.870 -0.197 0.000 1.078 141 L CA 0.782 55.396 54.840 -0.378 0.000 0.749 141 L CB -0.521 41.283 42.059 -0.423 0.000 0.901 141 L HN 0.072 nan 8.230 nan 0.000 0.433 142 V N 0.396 120.224 119.914 -0.143 0.000 2.324 142 V HA -0.288 3.832 4.120 0.001 0.000 0.250 142 V C 2.633 178.696 176.094 -0.052 0.000 1.060 142 V CA 2.125 64.380 62.300 -0.075 0.000 1.042 142 V CB -1.397 30.380 31.823 -0.076 0.000 0.650 142 V HN 0.604 nan 8.190 nan 0.000 0.450 143 G N -0.841 107.911 108.800 -0.080 0.000 2.459 143 G HA2 -0.249 3.712 3.960 0.001 0.000 0.217 143 G HA3 -0.249 3.712 3.960 0.001 0.000 0.217 143 G C 1.771 176.629 174.900 -0.069 0.000 1.183 143 G CA 1.174 46.234 45.100 -0.067 0.000 0.776 143 G HN 0.403 nan 8.290 nan 0.000 0.552 144 V N 0.391 120.243 119.914 -0.103 0.000 2.667 144 V HA 0.091 4.211 4.120 0.001 0.000 0.252 144 V C 2.749 178.802 176.094 -0.069 0.000 1.065 144 V CA 1.207 63.442 62.300 -0.109 0.000 1.083 144 V CB -0.119 31.603 31.823 -0.168 0.000 0.692 144 V HN 0.388 nan 8.190 nan 0.000 0.468 145 L N -0.695 120.521 121.223 -0.011 0.000 2.179 145 L HA -0.025 4.315 4.340 0.001 0.000 0.208 145 L C 2.764 179.711 176.870 0.129 0.000 1.096 145 L CA 1.227 56.138 54.840 0.118 0.000 0.779 145 L CB -0.512 41.706 42.059 0.264 0.000 0.922 145 L HN 0.193 nan 8.230 nan 0.000 0.443 146 R N -0.348 120.207 120.500 0.091 0.000 2.075 146 R HA -0.194 4.147 4.340 0.001 0.000 0.232 146 R C 2.240 178.502 176.300 -0.063 0.000 1.126 146 R CA 1.357 57.495 56.100 0.063 0.000 0.963 146 R CB -0.331 29.994 30.300 0.041 0.000 0.858 146 R HN 0.420 nan 8.270 nan 0.000 0.435 147 Q N 0.785 120.533 119.800 -0.086 0.000 2.045 147 Q HA -0.225 4.115 4.340 0.001 0.000 0.206 147 Q C 2.154 178.019 176.000 -0.227 0.000 0.991 147 Q CA 1.656 57.379 55.803 -0.134 0.000 0.851 147 Q CB -0.116 28.557 28.738 -0.108 0.000 0.911 147 Q HN 0.179 nan 8.270 nan 0.000 0.418 148 L N 0.495 121.567 121.223 -0.252 0.000 2.042 148 L HA -0.151 4.189 4.340 0.001 0.000 0.210 148 L C 2.251 178.575 176.870 -0.909 0.000 1.076 148 L CA 2.232 56.814 54.840 -0.431 0.000 0.749 148 L CB -0.843 41.048 42.059 -0.280 0.000 0.893 148 L HN 0.282 nan 8.230 nan 0.000 0.432 149 A N -0.963 121.332 122.820 -0.874 0.000 1.908 149 A HA -0.302 4.019 4.320 0.001 0.000 0.218 149 A C 2.314 179.451 177.584 -0.746 0.000 1.181 149 A CA 1.973 53.374 52.037 -1.060 0.000 0.627 149 A CB -0.731 18.099 19.000 -0.285 0.000 0.818 149 A HN 0.630 nan 8.150 nan 0.000 0.445 150 E N -0.199 119.742 120.200 -0.431 0.000 2.047 150 E HA -0.220 4.131 4.350 0.001 0.000 0.191 150 E C 1.881 178.274 176.600 -0.344 0.000 0.987 150 E CA 1.300 57.522 56.400 -0.297 0.000 0.799 150 E CB -0.188 29.401 29.700 -0.185 0.000 0.752 150 E HN 0.719 nan 8.360 nan 0.000 0.449 151 E N -0.438 119.533 120.200 -0.381 0.000 2.187 151 E HA -0.205 4.146 4.350 0.001 0.000 0.199 151 E C 1.957 178.312 176.600 -0.408 0.000 1.004 151 E CA 0.922 57.119 56.400 -0.338 0.000 0.813 151 E CB -0.272 29.247 29.700 -0.303 0.000 0.736 151 E HN 0.459 nan 8.360 nan 0.000 0.468 152 G N 0.930 109.293 108.800 -0.728 0.000 2.422 152 G HA2 -0.140 3.821 3.960 0.001 0.000 0.218 152 G HA3 -0.140 3.821 3.960 0.001 0.000 0.218 152 G C 0.843 175.528 174.900 -0.359 0.000 1.140 152 G CA 0.501 45.096 45.100 -0.842 0.000 0.775 152 G HN 0.302 nan 8.290 nan 0.000 0.545 153 G N 0.268 108.913 108.800 -0.260 0.000 2.365 153 G HA2 0.378 4.339 3.960 0.001 0.000 0.293 153 G HA3 0.378 4.339 3.960 0.001 0.000 0.293 153 G C -0.388 174.444 174.900 -0.114 0.000 1.128 153 G CA -0.747 44.169 45.100 -0.306 0.000 0.971 153 G HN 0.129 nan 8.290 nan 0.000 0.422 154 W N 2.268 123.434 121.300 -0.223 0.000 2.304 154 W HA 0.409 5.069 4.660 0.000 0.000 0.313 154 W C 0.947 177.457 176.519 -0.015 0.000 1.323 154 W CA -1.097 56.127 57.345 -0.202 0.000 1.223 154 W CB 0.384 29.614 29.460 -0.383 0.000 1.237 154 W HN 0.663 nan 8.180 nan 0.000 0.535 155 A N 3.219 126.198 122.820 0.264 0.000 1.851 155 A HA -0.185 4.136 4.320 0.001 0.000 0.216 155 A C 0.319 178.014 177.584 0.186 0.000 1.195 155 A CA 2.013 54.157 52.037 0.178 0.000 0.622 155 A CB -0.577 18.511 19.000 0.146 0.000 0.831 155 A HN 0.599 nan 8.150 nan 0.000 0.444 156 D N -2.761 117.779 120.400 0.233 0.000 2.517 156 D HA 0.384 5.025 4.640 0.001 0.000 0.263 156 D C -0.731 175.745 176.300 0.294 0.000 1.233 156 D CA -0.350 53.778 54.000 0.212 0.000 0.849 156 D CB -0.084 40.797 40.800 0.134 0.000 1.261 156 D HN 0.133 nan 8.370 nan 0.000 0.516 157 F N 1.830 121.893 119.950 0.188 0.000 2.438 157 F HA 0.291 4.818 4.527 0.000 0.000 0.356 157 F C 0.315 176.218 175.800 0.173 0.000 1.099 157 F CA -1.141 56.997 58.000 0.231 0.000 1.185 157 F CB 1.121 40.320 39.000 0.331 0.000 1.115 157 F HN 0.120 nan 8.300 nan 0.000 0.526 158 D N 5.521 125.752 120.400 -0.281 0.000 2.455 158 D HA 0.194 4.834 4.640 0.001 0.000 0.234 158 D C 1.006 176.871 176.300 -0.725 0.000 1.224 158 D CA 0.371 54.181 54.000 -0.317 0.000 0.999 158 D CB 0.699 41.449 40.800 -0.083 0.000 1.072 158 D HN 0.697 nan 8.370 nan 0.000 0.514 159 A N 4.008 126.454 122.820 -0.624 0.000 2.019 159 A HA -0.159 4.161 4.320 0.001 0.000 0.219 159 A C 1.953 179.406 177.584 -0.219 0.000 1.164 159 A CA 0.983 52.771 52.037 -0.415 0.000 0.644 159 A CB -0.095 18.894 19.000 -0.018 0.000 0.805 159 A HN 0.492 nan 8.150 nan 0.000 0.449 160 E N -0.702 119.404 120.200 -0.155 0.000 2.072 160 E HA -0.128 4.223 4.350 0.001 0.000 0.190 160 E C 1.923 178.492 176.600 -0.051 0.000 0.982 160 E CA 1.021 57.370 56.400 -0.085 0.000 0.803 160 E CB -0.333 29.334 29.700 -0.055 0.000 0.755 160 E HN 0.549 nan 8.360 nan 0.000 0.453 161 L N 0.833 122.039 121.223 -0.028 0.000 2.179 161 L HA 0.049 4.389 4.340 0.001 0.000 0.208 161 L C 2.194 179.139 176.870 0.124 0.000 1.096 161 L CA 1.434 56.337 54.840 0.105 0.000 0.779 161 L CB -0.427 41.746 42.059 0.191 0.000 0.922 161 L HN -0.004 nan 8.230 nan 0.000 0.443 162 A N -0.494 122.203 122.820 -0.205 0.000 1.933 162 A HA -0.079 4.242 4.320 0.001 0.000 0.218 162 A C 2.420 180.002 177.584 -0.003 0.000 1.175 162 A CA 1.536 53.293 52.037 -0.467 0.000 0.628 162 A CB -0.974 17.630 19.000 -0.659 0.000 0.814 162 A HN 0.511 nan 8.150 nan 0.000 0.444 163 A N -0.124 122.677 122.820 -0.032 0.000 1.930 163 A HA -0.030 4.290 4.320 0.001 0.000 0.217 163 A C 2.076 179.664 177.584 0.007 0.000 1.175 163 A CA 1.374 53.389 52.037 -0.037 0.000 0.627 163 A CB -0.542 18.411 19.000 -0.078 0.000 0.815 163 A HN 0.490 nan 8.150 nan 0.000 0.443 164 I N -0.872 119.732 120.570 0.057 0.000 2.226 164 I HA -0.215 3.955 4.170 0.001 0.000 0.245 164 I C 2.836 179.051 176.117 0.164 0.000 1.100 164 I CA 1.412 62.792 61.300 0.133 0.000 1.374 164 I CB -0.219 37.868 38.000 0.146 0.000 1.057 164 I HN 0.398 nan 8.210 nan 0.000 0.413 165 S N 0.890 116.716 115.700 0.210 0.000 2.343 165 S HA -0.196 4.274 4.470 0.001 0.000 0.219 165 S C 1.988 176.605 174.600 0.028 0.000 1.033 165 S CA 1.505 59.877 58.200 0.287 0.000 1.014 165 S CB -0.314 63.272 63.200 0.644 0.000 0.915 165 S HN 0.301 nan 8.310 nan 0.000 0.435 166 L N 1.622 122.673 121.223 -0.288 0.000 2.056 166 L HA 0.039 4.380 4.340 0.001 0.000 0.207 166 L C 2.419 179.149 176.870 -0.234 0.000 1.078 166 L CA 2.001 56.387 54.840 -0.758 0.000 0.749 166 L CB -1.219 40.265 42.059 -0.958 0.000 0.901 166 L HN 0.260 nan 8.230 nan 0.000 0.433 167 S N -0.129 115.571 115.700 0.000 0.000 2.370 167 S HA -0.201 4.269 4.470 0.001 0.000 0.226 167 S C 2.107 176.804 174.600 0.161 0.000 1.033 167 S CA 1.196 59.545 58.200 0.249 0.000 1.011 167 S CB -0.658 62.803 63.200 0.435 0.000 0.852 167 S HN 0.658 nan 8.310 nan 0.000 0.457 168 A N 1.319 124.205 122.820 0.110 0.000 1.902 168 A HA -0.057 4.263 4.320 0.001 0.000 0.217 168 A C 2.130 179.741 177.584 0.046 0.000 1.181 168 A CA 1.443 53.521 52.037 0.070 0.000 0.623 168 A CB -0.710 18.341 19.000 0.084 0.000 0.818 168 A HN 0.414 nan 8.150 nan 0.000 0.443 169 L N -0.293 120.933 121.223 0.005 0.000 1.994 169 L HA -0.114 4.226 4.340 0.001 0.000 0.208 169 L C 2.322 179.224 176.870 0.055 0.000 1.071 169 L CA 1.842 56.675 54.840 -0.011 0.000 0.745 169 L CB -0.646 41.330 42.059 -0.139 0.000 0.892 169 L HN 0.381 nan 8.230 nan 0.000 0.431 170 L N -0.404 120.863 121.223 0.073 0.000 2.013 170 L HA -0.271 4.069 4.340 0.001 0.000 0.212 170 L C 2.301 179.283 176.870 0.187 0.000 1.073 170 L CA 1.645 56.591 54.840 0.175 0.000 0.753 170 L CB -0.818 41.384 42.059 0.239 0.000 0.890 170 L HN 0.313 nan 8.230 nan 0.000 0.432 171 D N -0.216 120.261 120.400 0.128 0.000 2.104 171 D HA -0.165 4.476 4.640 0.001 0.000 0.194 171 D C 2.119 178.547 176.300 0.214 0.000 0.994 171 D CA 1.554 55.628 54.000 0.124 0.000 0.830 171 D CB -0.463 40.338 40.800 0.001 0.000 0.959 171 D HN 0.341 nan 8.370 nan 0.000 0.452 172 G N 0.216 109.101 108.800 0.141 0.000 2.418 172 G HA2 -0.197 3.764 3.960 0.001 0.000 0.217 172 G HA3 -0.197 3.764 3.960 0.001 0.000 0.217 172 G C 1.740 176.757 174.900 0.196 0.000 1.158 172 G CA 0.381 45.558 45.100 0.129 0.000 0.771 172 G HN 0.259 nan 8.290 nan 0.000 0.545 173 L N -1.412 119.962 121.223 0.251 0.000 2.056 173 L HA 0.018 4.358 4.340 0.001 0.000 0.207 173 L C 2.586 179.771 176.870 0.524 0.000 1.078 173 L CA 1.029 56.117 54.840 0.413 0.000 0.749 173 L CB -0.341 42.001 42.059 0.471 0.000 0.901 173 L HN 0.449 nan 8.230 nan 0.000 0.433 174 W N 0.659 122.082 121.300 0.204 0.000 2.358 174 W HA -0.246 4.414 4.660 0.001 0.000 0.303 174 W C 2.278 178.845 176.519 0.080 0.000 1.208 174 W CA 1.431 58.818 57.345 0.071 0.000 1.274 174 W CB -0.147 29.257 29.460 -0.092 0.000 1.138 174 W HN 0.039 nan 8.180 nan 0.000 0.515 175 L N 1.216 122.496 121.223 0.095 0.000 2.027 175 L HA -0.141 4.199 4.340 0.001 0.000 0.206 175 L C 2.322 179.121 176.870 -0.118 0.000 1.074 175 L CA 2.662 57.453 54.840 -0.082 0.000 0.745 175 L CB -1.304 40.854 42.059 0.165 0.000 0.898 175 L HN 0.026 nan 8.230 nan 0.000 0.433 176 E N -1.014 119.210 120.200 0.041 0.000 2.150 176 E HA -0.182 4.168 4.350 0.001 0.000 0.193 176 E C 2.335 178.916 176.600 -0.032 0.000 0.985 176 E CA 1.336 57.774 56.400 0.063 0.000 0.814 176 E CB -0.339 29.488 29.700 0.212 0.000 0.752 176 E HN 0.502 nan 8.360 nan 0.000 0.466 177 S N -1.126 114.520 115.700 -0.090 0.000 2.368 177 S HA -0.061 4.410 4.470 0.001 0.000 0.224 177 S C 1.962 176.371 174.600 -0.319 0.000 1.029 177 S CA 1.388 59.405 58.200 -0.306 0.000 0.988 177 S CB -0.631 62.396 63.200 -0.288 0.000 0.838 177 S HN 0.477 nan 8.310 nan 0.000 0.462 178 G N 1.154 109.702 108.800 -0.420 0.000 2.408 178 G HA2 -0.038 3.922 3.960 0.001 0.000 0.217 178 G HA3 -0.038 3.922 3.960 0.001 0.000 0.217 178 G C 1.374 176.128 174.900 -0.243 0.000 1.150 178 G CA 0.626 45.482 45.100 -0.407 0.000 0.776 178 G HN 0.514 nan 8.290 nan 0.000 0.542 179 L N -0.464 120.647 121.223 -0.187 0.000 2.109 179 L HA 0.113 4.453 4.340 0.001 0.000 0.207 179 L C 0.757 177.572 176.870 -0.091 0.000 1.086 179 L CA 0.607 55.383 54.840 -0.107 0.000 0.760 179 L CB -0.029 41.993 42.059 -0.061 0.000 0.910 179 L HN 0.161 nan 8.230 nan 0.000 0.437 180 N N -1.252 117.386 118.700 -0.104 0.000 2.599 180 N HA 0.164 4.905 4.740 0.001 0.000 0.283 180 N C -2.354 173.066 175.510 -0.149 0.000 1.160 180 N CA -1.219 51.772 53.050 -0.099 0.000 0.869 180 N CB 1.774 40.226 38.487 -0.059 0.000 1.448 180 N HN -0.289 nan 8.380 nan 0.000 0.535 181 P HA 0.033 nan 4.420 nan 0.000 0.225 181 P C 0.723 177.897 177.300 -0.211 0.000 1.148 181 P CA 0.711 63.681 63.100 -0.216 0.000 0.779 181 P CB 0.354 31.962 31.700 -0.154 0.000 0.780 182 A N -1.437 121.301 122.820 -0.136 0.000 2.218 182 A HA 0.011 4.332 4.320 0.001 0.000 0.209 182 A C 1.997 179.540 177.584 -0.068 0.000 1.168 182 A CA 1.059 53.041 52.037 -0.092 0.000 0.804 182 A CB -1.337 17.631 19.000 -0.054 0.000 0.834 182 A HN 0.090 nan 8.150 nan 0.000 0.482 183 T N 0.133 114.639 114.554 -0.080 0.000 2.746 183 T HA 0.098 4.448 4.350 0.001 0.000 0.267 183 T C 0.383 175.178 174.700 0.157 0.000 1.039 183 T CA 1.720 63.843 62.100 0.038 0.000 1.142 183 T CB -0.405 68.519 68.868 0.093 0.000 0.866 183 T HN 0.718 nan 8.240 nan 0.000 0.444 184 F N -0.175 119.763 119.950 -0.020 0.000 2.668 184 F HA 0.617 5.144 4.527 0.001 0.000 0.309 184 F C -0.282 175.501 175.800 -0.030 0.000 1.117 184 F CA -1.651 56.330 58.000 -0.032 0.000 0.951 184 F CB 0.790 39.761 39.000 -0.049 0.000 1.323 184 F HN -0.127 nan 8.300 nan 0.000 0.451 185 T N -1.192 113.401 114.554 0.065 0.000 2.899 185 T HA 0.425 4.776 4.350 0.001 0.000 0.284 185 T C -2.210 172.518 174.700 0.047 0.000 1.004 185 T CA -1.769 60.328 62.100 -0.006 0.000 1.043 185 T CB 1.440 70.322 68.868 0.024 0.000 1.013 185 T HN 0.469 nan 8.240 nan 0.000 0.518 186 P HA -0.112 nan 4.420 nan 0.000 0.216 186 P C 1.661 178.947 177.300 -0.022 0.000 1.153 186 P CA 0.991 64.146 63.100 0.092 0.000 0.858 186 P CB 0.032 31.827 31.700 0.159 0.000 0.789 187 R N 0.040 120.549 120.500 0.014 0.000 2.105 187 R HA -0.186 4.154 4.340 0.001 0.000 0.239 187 R C 2.236 178.504 176.300 -0.055 0.000 1.135 187 R CA 1.604 57.702 56.100 -0.004 0.000 0.967 187 R CB -0.450 29.865 30.300 0.024 0.000 0.861 187 R HN 0.247 nan 8.270 nan 0.000 0.442 188 Q N -1.078 118.707 119.800 -0.024 0.000 2.167 188 Q HA -0.074 4.267 4.340 0.001 0.000 0.202 188 Q C 2.001 177.868 176.000 -0.222 0.000 0.970 188 Q CA 1.228 57.000 55.803 -0.052 0.000 0.855 188 Q CB -0.024 28.749 28.738 0.059 0.000 0.911 188 Q HN 0.548 nan 8.270 nan 0.000 0.438 189 G N 0.312 108.899 108.800 -0.355 0.000 2.414 189 G HA2 -0.212 3.749 3.960 0.001 0.000 0.215 189 G HA3 -0.212 3.749 3.960 0.001 0.000 0.215 189 G C 1.505 175.863 174.900 -0.903 0.000 1.188 189 G CA 0.797 45.304 45.100 -0.989 0.000 0.783 189 G HN 0.201 nan 8.290 nan 0.000 0.537 190 V N 0.772 120.327 119.914 -0.599 0.000 2.282 190 V HA -0.302 3.819 4.120 0.001 0.000 0.249 190 V C 2.790 178.810 176.094 -0.125 0.000 1.057 190 V CA 2.421 64.632 62.300 -0.149 0.000 1.032 190 V CB -0.646 31.220 31.823 0.072 0.000 0.645 190 V HN 0.510 nan 8.190 nan 0.000 0.447 191 Q N -0.346 119.383 119.800 -0.118 0.000 2.050 191 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 191 Q C 2.287 178.233 176.000 -0.090 0.000 0.980 191 Q CA 2.145 57.909 55.803 -0.064 0.000 0.840 191 Q CB -0.199 28.508 28.738 -0.052 0.000 0.898 191 Q HN 0.652 nan 8.270 nan 0.000 0.424 192 I N 0.155 120.623 120.570 -0.169 0.000 2.208 192 I HA -0.381 3.790 4.170 0.001 0.000 0.245 192 I C 2.484 178.524 176.117 -0.128 0.000 1.097 192 I CA 0.986 62.193 61.300 -0.155 0.000 1.363 192 I CB -0.287 37.560 38.000 -0.254 0.000 1.051 192 I HN 0.396 nan 8.210 nan 0.000 0.413 193 C N 0.347 119.477 119.300 -0.283 0.000 2.466 193 C HA -0.080 4.380 4.460 0.001 0.000 0.278 193 C C 2.699 177.545 174.990 -0.241 0.000 1.288 193 C CA 0.412 59.117 59.018 -0.521 0.000 1.722 193 C CB -0.885 26.012 27.740 -1.405 0.000 2.017 193 C HN 0.474 nan 8.230 nan 0.000 0.488 194 E N 1.248 121.410 120.200 -0.064 0.000 2.110 194 E HA -0.144 4.206 4.350 0.001 0.000 0.193 194 E C 2.365 179.072 176.600 0.177 0.000 0.988 194 E CA 1.466 57.987 56.400 0.201 0.000 0.804 194 E CB -0.552 29.257 29.700 0.181 0.000 0.745 194 E HN 0.672 nan 8.360 nan 0.000 0.458 195 A N 0.631 123.515 122.820 0.108 0.000 1.933 195 A HA -0.180 4.141 4.320 0.001 0.000 0.218 195 A C 2.011 179.689 177.584 0.156 0.000 1.175 195 A CA 1.343 53.441 52.037 0.102 0.000 0.628 195 A CB -1.067 17.965 19.000 0.052 0.000 0.814 195 A HN 0.452 nan 8.150 nan 0.000 0.444 196 W N 0.557 121.859 121.300 0.003 0.000 2.358 196 W HA -0.186 4.474 4.660 0.000 0.000 0.303 196 W C 1.916 178.489 176.519 0.090 0.000 1.208 196 W CA 2.309 59.677 57.345 0.038 0.000 1.274 196 W CB -0.122 29.348 29.460 0.016 0.000 1.138 196 W HN 0.114 nan 8.180 nan 0.000 0.515 197 V N 0.997 121.226 119.914 0.525 0.000 2.358 197 V HA -0.304 3.816 4.120 0.001 0.000 0.246 197 V C 1.977 178.163 176.094 0.154 0.000 1.047 197 V CA 2.297 64.833 62.300 0.394 0.000 1.035 197 V CB -1.106 31.022 31.823 0.509 0.000 0.658 197 V HN 0.049 nan 8.190 nan 0.000 0.452 198 D N 1.094 121.577 120.400 0.139 0.000 2.149 198 D HA -0.174 4.467 4.640 0.001 0.000 0.194 198 D C 2.215 178.520 176.300 0.007 0.000 1.001 198 D CA 1.810 55.855 54.000 0.076 0.000 0.849 198 D CB -0.767 40.072 40.800 0.065 0.000 0.939 198 D HN 0.466 nan 8.370 nan 0.000 0.449 199 G N 0.542 109.309 108.800 -0.054 0.000 2.440 199 G HA2 -0.221 3.739 3.960 0.001 0.000 0.218 199 G HA3 -0.221 3.739 3.960 0.001 0.000 0.218 199 G C 1.749 176.532 174.900 -0.194 0.000 1.154 199 G CA 0.354 45.374 45.100 -0.133 0.000 0.767 199 G HN 0.260 nan 8.290 nan 0.000 0.552 200 L N -0.043 121.017 121.223 -0.272 0.000 2.017 200 L HA -0.054 4.287 4.340 0.001 0.000 0.208 200 L C 2.931 179.684 176.870 -0.194 0.000 1.073 200 L CA 1.303 55.964 54.840 -0.299 0.000 0.745 200 L CB -0.401 41.458 42.059 -0.333 0.000 0.894 200 L HN 0.318 nan 8.230 nan 0.000 0.432 201 E N -0.155 120.067 120.200 0.036 0.000 2.204 201 E HA -0.162 4.188 4.350 0.001 0.000 0.194 201 E C 2.069 178.747 176.600 0.130 0.000 0.989 201 E CA 0.959 57.493 56.400 0.224 0.000 0.824 201 E CB 0.007 29.845 29.700 0.230 0.000 0.756 201 E HN 0.460 nan 8.360 nan 0.000 0.477 202 A N 0.081 122.919 122.820 0.029 0.000 2.167 202 A HA 0.117 4.437 4.320 0.001 0.000 0.214 202 A C 1.764 179.314 177.584 -0.057 0.000 1.151 202 A CA 1.330 53.368 52.037 0.001 0.000 0.735 202 A CB 0.116 19.103 19.000 -0.022 0.000 0.802 202 A HN 0.373 nan 8.150 nan 0.000 0.467 203 G N -2.745 105.964 108.800 -0.152 0.000 2.977 203 G HA2 0.131 4.091 3.960 0.001 0.000 0.211 203 G HA3 0.131 4.091 3.960 0.001 0.000 0.211 203 G C 1.169 175.717 174.900 -0.586 0.000 0.994 203 G CA 0.530 45.391 45.100 -0.399 0.000 0.795 203 G HN 1.065 nan 8.290 nan 0.000 0.518 204 A N 1.167 123.768 122.820 -0.365 0.000 2.076 204 A HA 0.028 4.348 4.320 0.001 0.000 0.220 204 A C 1.878 179.323 177.584 -0.232 0.000 1.160 204 A CA 2.370 54.239 52.037 -0.281 0.000 0.653 204 A CB -0.990 17.895 19.000 -0.192 0.000 0.801 204 A HN 1.352 nan 8.150 nan 0.000 0.455 205 H N -1.172 117.664 119.070 -0.391 0.000 2.466 205 H HA -0.133 4.424 4.556 0.000 0.000 0.297 205 H C 1.898 177.188 175.328 -0.063 0.000 1.113 205 H CA 1.657 57.449 56.048 -0.427 0.000 1.273 205 H CB -0.372 28.348 29.762 -1.737 0.000 1.371 205 H HN 0.481 nan 8.280 nan 0.000 0.528 206 R N 0.241 120.414 120.500 -0.544 0.000 2.096 206 R HA 0.017 4.357 4.340 0.001 0.000 0.235 206 R C 2.276 178.491 176.300 -0.141 0.000 1.127 206 R CA 0.948 56.879 56.100 -0.282 0.000 0.968 206 R CB -0.071 30.009 30.300 -0.366 0.000 0.861 206 R HN 0.311 nan 8.270 nan 0.000 0.440 207 R N 0.023 120.396 120.500 -0.211 0.000 2.193 207 R HA -0.073 4.267 4.340 0.001 0.000 0.229 207 R C 0.295 176.375 176.300 -0.367 0.000 1.110 207 R CA 0.861 56.778 56.100 -0.306 0.000 0.988 207 R CB -0.049 29.976 30.300 -0.459 0.000 0.871 207 R HN 0.118 nan 8.270 nan 0.000 0.458 208 F N 1.640 121.582 119.950 -0.013 0.000 2.640 208 F HA 0.262 4.789 4.527 0.000 0.000 0.331 208 F C 0.534 176.337 175.800 0.005 0.000 1.200 208 F CA -0.285 57.704 58.000 -0.019 0.000 1.278 208 F CB -0.178 38.806 39.000 -0.027 0.000 1.571 208 F HN -0.131 nan 8.300 nan 0.000 0.576 209 R N 0.000 120.551 120.500 0.086 0.000 2.786 209 R HA 0.000 4.340 4.340 0.001 0.000 0.208 209 R CA 0.000 56.149 56.100 0.082 0.000 0.921 209 R CB 0.000 30.352 30.300 0.086 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535