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 2yzr_1_B DATA FIRST_RESID 15 DATA SEQUENCE MVKHGVVMDV TNVEQAQIAE EAGAVAVMAL ERVPADIRAA GGVARMSDPA DATA SEQUENCE LIEEIMDAVS IPVMAKCRIG HTTEALVLEA IGVDMIDESE VLTQADPFFH DATA SEQUENCE IYKKKFNVPF VCGARNLGEA VRRIWEGAAM IRTKGEAGTG NIVEAVRHMR DATA SEQUENCE LMNEAIAQLQ RMTDEEVYGV AKFYANRYAE LAKTVREGMG LPATVLENEP DATA SEQUENCE IYEGFTLAEI IDGLYEVLLE VKKLGRLPVV NFAAGGVATP ADAALMMQLG DATA SEQUENCE SDGVFVGSGI FKSENPLERA RAIVEATYNY DKPDIVAEVS KNLGEAMKG 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 15 M HA 0.000 nan 4.480 nan 0.000 0.227 15 M C 0.000 176.277 176.300 -0.038 0.000 1.140 15 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 15 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 16 V N 0.659 120.529 119.914 -0.073 0.000 2.843 16 V HA 0.627 4.747 4.120 -0.000 0.000 0.305 16 V C 0.632 176.705 176.094 -0.035 0.000 1.065 16 V CA 0.592 62.868 62.300 -0.039 0.000 1.116 16 V CB 0.758 32.529 31.823 -0.087 0.000 0.968 16 V HN 1.120 nan 8.190 nan 0.000 0.487 17 K N 1.259 121.693 120.400 0.057 0.000 2.511 17 K HA 0.365 4.685 4.320 -0.000 0.000 0.209 17 K C 0.215 176.719 176.600 -0.161 0.000 1.301 17 K CA -0.173 56.079 56.287 -0.058 0.000 0.967 17 K CB 0.449 32.850 32.500 -0.166 0.000 1.109 17 K HN 0.863 nan 8.250 nan 0.000 0.561 18 H N -0.714 118.506 119.070 0.250 0.000 2.960 18 H HA 0.479 5.035 4.556 -0.000 0.000 0.303 18 H C 0.362 175.706 175.328 0.026 0.000 1.412 18 H CA -0.090 55.998 56.048 0.066 0.000 1.227 18 H CB 1.748 31.539 29.762 0.049 0.000 1.912 18 H HN 0.233 nan 8.280 nan 0.000 0.583 19 G N -0.288 108.421 108.800 -0.152 0.000 2.627 19 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.214 19 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.214 19 G C -1.334 173.437 174.900 -0.216 0.000 1.331 19 G CA -0.300 44.656 45.100 -0.241 0.000 0.891 19 G HN 0.491 nan 8.290 nan 0.000 0.539 20 V N -0.084 119.766 119.914 -0.107 0.000 2.448 20 V HA 0.604 4.724 4.120 -0.000 0.000 0.295 20 V C 0.450 176.506 176.094 -0.064 0.000 1.025 20 V CA -0.715 61.531 62.300 -0.090 0.000 0.859 20 V CB 1.560 33.341 31.823 -0.070 0.000 0.988 20 V HN 0.941 nan 8.190 nan 0.000 0.431 21 V N 6.324 126.140 119.914 -0.163 0.000 2.394 21 V HA 0.505 4.625 4.120 -0.000 0.000 0.282 21 V C 0.038 176.086 176.094 -0.076 0.000 1.031 21 V CA -0.283 61.870 62.300 -0.244 0.000 0.881 21 V CB 1.443 32.791 31.823 -0.792 0.000 0.982 21 V HN 0.826 nan 8.190 nan 0.000 0.451 22 M N 3.252 122.866 119.600 0.024 0.000 2.436 22 M HA 0.497 4.977 4.480 -0.000 0.000 0.331 22 M C -1.028 175.375 176.300 0.172 0.000 1.135 22 M CA -0.746 54.624 55.300 0.117 0.000 0.987 22 M CB 1.796 34.478 32.600 0.137 0.000 1.687 22 M HN 0.457 nan 8.290 nan 0.000 0.445 23 D N 2.186 122.717 120.400 0.218 0.000 2.264 23 D HA 0.438 5.078 4.640 -0.000 0.000 0.250 23 D C -0.756 175.656 176.300 0.186 0.000 1.113 23 D CA -0.009 54.101 54.000 0.185 0.000 0.871 23 D CB 1.156 42.058 40.800 0.170 0.000 1.167 23 D HN 0.369 nan 8.370 nan 0.000 0.447 24 V N -0.410 119.534 119.914 0.051 0.000 2.876 24 V HA 0.709 4.829 4.120 -0.000 0.000 0.312 24 V C 0.661 176.679 176.094 -0.127 0.000 1.085 24 V CA -0.807 61.424 62.300 -0.115 0.000 0.945 24 V CB 1.719 33.496 31.823 -0.078 0.000 1.017 24 V HN 0.612 nan 8.190 nan 0.000 0.428 25 T N -1.074 113.353 114.554 -0.211 0.000 3.040 25 T HA 0.369 4.719 4.350 -0.000 0.000 0.266 25 T C 0.287 174.913 174.700 -0.124 0.000 1.005 25 T CA 0.515 62.534 62.100 -0.135 0.000 0.906 25 T CB -0.755 68.040 68.868 -0.122 0.000 1.082 25 T HN 1.217 nan 8.240 nan 0.000 0.531 26 N N -1.296 117.314 118.700 -0.150 0.000 3.116 26 N HA 0.347 5.087 4.740 -0.000 0.000 0.244 26 N C 0.355 175.808 175.510 -0.095 0.000 1.485 26 N CA -0.680 52.306 53.050 -0.107 0.000 0.884 26 N CB 0.898 39.323 38.487 -0.104 0.000 1.415 26 N HN -0.200 nan 8.380 nan 0.000 0.524 27 V N -0.186 119.691 119.914 -0.062 0.000 2.407 27 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 27 V C 2.286 178.357 176.094 -0.038 0.000 1.055 27 V CA 2.297 64.572 62.300 -0.041 0.000 1.049 27 V CB -0.877 30.930 31.823 -0.026 0.000 0.662 27 V HN 0.850 nan 8.190 nan 0.000 0.455 28 E N -0.143 120.028 120.200 -0.048 0.000 2.077 28 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 28 E C 2.275 178.856 176.600 -0.032 0.000 0.989 28 E CA 1.436 57.819 56.400 -0.029 0.000 0.800 28 E CB -0.050 29.633 29.700 -0.029 0.000 0.746 28 E HN 0.692 nan 8.360 nan 0.000 0.452 29 Q N -0.224 119.491 119.800 -0.141 0.000 2.123 29 Q HA -0.086 4.254 4.340 -0.000 0.000 0.199 29 Q C 2.205 178.191 176.000 -0.022 0.000 0.966 29 Q CA 1.039 56.685 55.803 -0.261 0.000 0.845 29 Q CB -0.065 28.145 28.738 -0.879 0.000 0.907 29 Q HN 0.305 nan 8.270 nan 0.000 0.439 30 A N 1.318 124.114 122.820 -0.040 0.000 1.902 30 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 30 A C 1.990 179.608 177.584 0.057 0.000 1.181 30 A CA 1.384 53.434 52.037 0.022 0.000 0.623 30 A CB -0.378 18.619 19.000 -0.005 0.000 0.818 30 A HN 0.333 nan 8.150 nan 0.000 0.443 31 Q N -0.796 119.031 119.800 0.044 0.000 2.123 31 Q HA -0.058 4.282 4.340 -0.000 0.000 0.199 31 Q C 1.964 178.011 176.000 0.078 0.000 0.966 31 Q CA 0.910 56.743 55.803 0.049 0.000 0.845 31 Q CB -0.206 28.552 28.738 0.032 0.000 0.907 31 Q HN 0.563 nan 8.270 nan 0.000 0.439 32 I N 1.070 121.712 120.570 0.120 0.000 2.179 32 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 32 I C 2.404 178.611 176.117 0.151 0.000 1.088 32 I CA 1.373 62.768 61.300 0.157 0.000 1.357 32 I CB -1.462 36.707 38.000 0.282 0.000 1.051 32 I HN 0.123 nan 8.210 nan 0.000 0.409 33 A N 0.193 123.141 122.820 0.213 0.000 1.883 33 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 33 A C 2.386 180.025 177.584 0.091 0.000 1.186 33 A CA 2.065 54.199 52.037 0.161 0.000 0.624 33 A CB -0.761 18.360 19.000 0.203 0.000 0.822 33 A HN 0.514 nan 8.150 nan 0.000 0.444 34 E N -0.388 119.859 120.200 0.079 0.000 2.072 34 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 34 E C 1.937 178.565 176.600 0.047 0.000 0.985 34 E CA 1.216 57.649 56.400 0.055 0.000 0.801 34 E CB -0.119 29.608 29.700 0.044 0.000 0.750 34 E HN 0.752 nan 8.360 nan 0.000 0.452 35 E N -0.039 120.190 120.200 0.048 0.000 2.118 35 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 35 E C 1.909 178.528 176.600 0.031 0.000 0.992 35 E CA 0.920 57.342 56.400 0.036 0.000 0.804 35 E CB -0.087 29.636 29.700 0.039 0.000 0.741 35 E HN 0.301 nan 8.360 nan 0.000 0.458 36 A N 0.017 122.858 122.820 0.036 0.000 2.066 36 A HA 0.117 4.437 4.320 -0.000 0.000 0.218 36 A C 1.852 179.459 177.584 0.038 0.000 1.157 36 A CA 1.270 53.322 52.037 0.026 0.000 0.670 36 A CB -0.103 18.902 19.000 0.009 0.000 0.804 36 A HN 0.379 nan 8.150 nan 0.000 0.453 37 G N -2.667 106.163 108.800 0.050 0.000 2.164 37 G HA2 0.247 4.207 3.960 -0.000 0.000 0.154 37 G HA3 0.247 4.207 3.960 -0.000 0.000 0.154 37 G C 0.348 175.308 174.900 0.101 0.000 1.014 37 G CA 0.070 45.213 45.100 0.073 0.000 0.683 37 G HN 1.438 nan 8.290 nan 0.000 0.500 38 A N -0.239 122.625 122.820 0.073 0.000 2.555 38 A HA 0.566 4.886 4.320 -0.000 0.000 0.233 38 A C 1.662 179.289 177.584 0.072 0.000 1.060 38 A CA 0.914 52.989 52.037 0.064 0.000 0.759 38 A CB 0.970 20.003 19.000 0.054 0.000 0.995 38 A HN 1.340 nan 8.150 nan 0.000 0.506 39 V N 1.218 121.172 119.914 0.067 0.000 3.052 39 V HA 0.436 4.556 4.120 -0.000 0.000 0.254 39 V C 0.915 177.028 176.094 0.032 0.000 1.100 39 V CA 2.130 64.476 62.300 0.076 0.000 1.112 39 V CB -0.669 31.217 31.823 0.105 0.000 0.738 39 V HN 1.630 nan 8.190 nan 0.000 0.469 40 A N -1.032 121.791 122.820 0.005 0.000 2.544 40 A HA 0.647 4.967 4.320 -0.000 0.000 0.291 40 A C -1.123 176.458 177.584 -0.005 0.000 1.055 40 A CA 0.144 52.175 52.037 -0.011 0.000 0.651 40 A CB 1.353 20.325 19.000 -0.047 0.000 1.296 40 A HN 0.976 nan 8.150 nan 0.000 0.431 41 V N -2.077 117.843 119.914 0.010 0.000 2.960 41 V HA 0.929 5.049 4.120 -0.000 0.000 0.315 41 V C -0.409 175.710 176.094 0.042 0.000 1.087 41 V CA -0.772 61.550 62.300 0.037 0.000 0.982 41 V CB 1.815 33.666 31.823 0.047 0.000 1.039 41 V HN 1.437 nan 8.190 nan 0.000 0.437 42 M N 3.855 123.500 119.600 0.075 0.000 2.036 42 M HA 0.812 5.292 4.480 -0.000 0.000 0.337 42 M C -0.148 176.183 176.300 0.052 0.000 1.012 42 M CA -0.523 54.829 55.300 0.087 0.000 0.962 42 M CB 0.427 33.124 32.600 0.161 0.000 1.423 42 M HN 1.201 nan 8.290 nan 0.000 0.405 43 A N 5.825 128.658 122.820 0.021 0.000 2.354 43 A HA 0.668 4.988 4.320 -0.000 0.000 0.281 43 A C -1.156 176.425 177.584 -0.006 0.000 1.174 43 A CA -0.366 51.671 52.037 -0.001 0.000 0.828 43 A CB -0.382 18.611 19.000 -0.013 0.000 1.099 43 A HN 1.030 nan 8.150 nan 0.000 0.516 44 L N -0.451 120.764 121.223 -0.012 0.000 2.622 44 L HA 0.556 4.896 4.340 -0.000 0.000 0.258 44 L C 0.010 176.865 176.870 -0.025 0.000 0.996 44 L CA -0.465 54.366 54.840 -0.014 0.000 0.858 44 L CB 0.967 43.025 42.059 -0.001 0.000 1.449 44 L HN 0.593 nan 8.230 nan 0.000 0.411 45 E N -0.328 119.857 120.200 -0.024 0.000 2.371 45 E HA 0.133 4.482 4.350 -0.000 0.000 0.194 45 E C -0.199 176.387 176.600 -0.023 0.000 1.012 45 E CA 0.455 56.838 56.400 -0.028 0.000 0.860 45 E CB 0.361 30.047 29.700 -0.024 0.000 0.811 45 E HN 0.439 nan 8.360 nan 0.000 0.502 46 R N 0.074 120.565 120.500 -0.014 0.000 2.533 46 R HA 0.345 4.685 4.340 -0.000 0.000 0.288 46 R C -0.812 175.492 176.300 0.007 0.000 1.039 46 R CA -0.209 55.888 56.100 -0.006 0.000 0.909 46 R CB 1.595 31.893 30.300 -0.004 0.000 1.195 46 R HN -0.025 nan 8.270 nan 0.000 0.438 47 V N 5.286 125.210 119.914 0.017 0.000 2.843 47 V HA 0.218 4.338 4.120 -0.000 0.000 0.305 47 V C -1.358 174.757 176.094 0.035 0.000 1.065 47 V CA -0.920 61.404 62.300 0.040 0.000 1.116 47 V CB 0.173 32.034 31.823 0.064 0.000 0.968 47 V HN 0.714 nan 8.190 nan 0.000 0.487 48 P HA -0.271 nan 4.420 nan 0.000 0.216 48 P C 1.486 178.802 177.300 0.025 0.000 1.154 48 P CA 2.637 65.754 63.100 0.028 0.000 0.865 48 P CB 0.211 31.930 31.700 0.031 0.000 0.789 49 A N 0.246 123.086 122.820 0.034 0.000 1.940 49 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 49 A C 1.906 179.504 177.584 0.023 0.000 1.176 49 A CA 2.157 54.212 52.037 0.029 0.000 0.631 49 A CB -1.217 17.805 19.000 0.037 0.000 0.814 49 A HN 0.109 nan 8.150 nan 0.000 0.446 50 D N -0.570 119.845 120.400 0.024 0.000 2.323 50 D HA 0.061 4.701 4.640 -0.000 0.000 0.209 50 D C 1.682 177.988 176.300 0.011 0.000 0.973 50 D CA 0.461 54.471 54.000 0.017 0.000 0.874 50 D CB -0.120 40.690 40.800 0.017 0.000 0.930 50 D HN 0.539 nan 8.370 nan 0.000 0.521 51 I N 0.347 120.923 120.570 0.010 0.000 2.406 51 I HA -0.112 4.058 4.170 -0.000 0.000 0.249 51 I C 2.256 178.375 176.117 0.003 0.000 1.122 51 I CA 0.609 61.912 61.300 0.005 0.000 1.431 51 I CB 0.032 38.034 38.000 0.004 0.000 1.087 51 I HN -0.127 nan 8.210 nan 0.000 0.424 52 R N 0.901 121.405 120.500 0.006 0.000 2.092 52 R HA -0.061 4.279 4.340 -0.000 0.000 0.231 52 R C 2.417 178.719 176.300 0.004 0.000 1.119 52 R CA 1.431 57.533 56.100 0.004 0.000 0.970 52 R CB -0.358 29.946 30.300 0.007 0.000 0.864 52 R HN 0.331 nan 8.270 nan 0.000 0.440 53 A N 1.378 124.202 122.820 0.006 0.000 1.843 53 A HA 0.025 4.345 4.320 -0.000 0.000 0.213 53 A C 2.406 179.992 177.584 0.004 0.000 1.202 53 A CA 1.239 53.279 52.037 0.006 0.000 0.607 53 A CB -0.834 18.171 19.000 0.008 0.000 0.847 53 A HN 0.331 nan 8.150 nan 0.000 0.445 54 A N -1.402 121.420 122.820 0.004 0.000 1.884 54 A HA 0.262 4.582 4.320 -0.000 0.000 0.219 54 A C 2.274 179.858 177.584 0.000 0.000 1.197 54 A CA 2.559 54.597 52.037 0.002 0.000 0.637 54 A CB -1.361 17.640 19.000 0.002 0.000 0.827 54 A HN 2.237 nan 8.150 nan 0.000 0.450 55 G N -2.541 106.259 108.800 -0.001 0.000 2.520 55 G HA2 0.287 4.247 3.960 -0.000 0.000 0.248 55 G HA3 0.287 4.247 3.960 -0.000 0.000 0.248 55 G C 1.418 176.316 174.900 -0.003 0.000 1.161 55 G CA 0.808 45.907 45.100 -0.003 0.000 0.946 55 G HN 2.512 nan 8.290 nan 0.000 0.565 56 G N -1.947 106.851 108.800 -0.004 0.000 2.668 56 G HA2 0.161 4.121 3.960 -0.000 0.000 0.266 56 G HA3 0.161 4.121 3.960 -0.000 0.000 0.266 56 G C 0.179 175.076 174.900 -0.004 0.000 1.328 56 G CA 0.805 45.903 45.100 -0.003 0.000 0.911 56 G HN 1.974 nan 8.290 nan 0.000 0.567 57 V N 1.121 121.034 119.914 -0.002 0.000 2.348 57 V HA 0.596 4.716 4.120 -0.000 0.000 0.270 57 V C 0.999 177.092 176.094 -0.001 0.000 1.037 57 V CA 0.136 62.436 62.300 -0.000 0.000 0.872 57 V CB 0.717 32.542 31.823 0.005 0.000 1.002 57 V HN 1.657 nan 8.190 nan 0.000 0.464 58 A N 7.201 130.019 122.820 -0.003 0.000 2.276 58 A HA 0.732 5.052 4.320 -0.000 0.000 0.300 58 A C 0.341 177.921 177.584 -0.007 0.000 1.235 58 A CA -0.453 51.580 52.037 -0.007 0.000 0.867 58 A CB 0.310 19.305 19.000 -0.008 0.000 1.137 58 A HN 0.885 nan 8.150 nan 0.000 0.527 59 R N 1.880 122.372 120.500 -0.014 0.000 3.029 59 R HA 0.573 4.913 4.340 -0.000 0.000 0.239 59 R C 0.065 176.338 176.300 -0.045 0.000 1.351 59 R CA -1.106 54.977 56.100 -0.028 0.000 1.052 59 R CB 0.812 31.094 30.300 -0.031 0.000 1.354 59 R HN 0.817 nan 8.270 nan 0.000 0.499 60 M N 1.274 120.828 119.600 -0.077 0.000 2.250 60 M HA 0.059 4.539 4.480 -0.000 0.000 0.337 60 M C -0.527 175.740 176.300 -0.055 0.000 1.161 60 M CA 0.705 55.960 55.300 -0.076 0.000 1.088 60 M CB 0.744 33.274 32.600 -0.116 0.000 1.639 60 M HN 0.496 nan 8.290 nan 0.000 0.447 61 S N 2.630 118.304 115.700 -0.043 0.000 2.593 61 S HA 0.050 4.520 4.470 -0.000 0.000 0.269 61 S C -0.355 174.224 174.600 -0.034 0.000 1.334 61 S CA -0.630 57.549 58.200 -0.034 0.000 1.015 61 S CB 0.605 63.787 63.200 -0.030 0.000 0.912 61 S HN 0.773 nan 8.310 nan 0.000 0.541 62 D N 1.388 121.772 120.400 -0.028 0.000 2.450 62 D HA 0.075 4.715 4.640 -0.000 0.000 0.247 62 D C -1.652 174.634 176.300 -0.024 0.000 1.162 62 D CA -1.627 52.358 54.000 -0.024 0.000 0.879 62 D CB 0.966 41.754 40.800 -0.020 0.000 1.163 62 D HN 0.062 nan 8.370 nan 0.000 0.472 63 P HA -0.152 nan 4.420 nan 0.000 0.217 63 P C 0.885 178.175 177.300 -0.017 0.000 1.148 63 P CA 1.708 64.796 63.100 -0.020 0.000 0.828 63 P CB 0.179 31.870 31.700 -0.015 0.000 0.783 64 A N -0.830 121.981 122.820 -0.016 0.000 1.933 64 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 64 A C 2.089 179.662 177.584 -0.017 0.000 1.175 64 A CA 1.383 53.411 52.037 -0.015 0.000 0.628 64 A CB -1.546 17.446 19.000 -0.013 0.000 0.814 64 A HN 0.174 nan 8.150 nan 0.000 0.444 65 L N 0.035 121.246 121.223 -0.020 0.000 2.056 65 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 65 L C 2.174 179.030 176.870 -0.024 0.000 1.078 65 L CA 1.638 56.464 54.840 -0.024 0.000 0.749 65 L CB -0.467 41.576 42.059 -0.027 0.000 0.901 65 L HN 0.427 nan 8.230 nan 0.000 0.433 66 I N -0.468 120.088 120.570 -0.023 0.000 2.226 66 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 66 I C 2.360 178.465 176.117 -0.019 0.000 1.100 66 I CA 1.489 62.776 61.300 -0.023 0.000 1.374 66 I CB -0.437 37.548 38.000 -0.025 0.000 1.057 66 I HN 0.359 nan 8.210 nan 0.000 0.413 67 E N 0.716 120.905 120.200 -0.017 0.000 2.106 67 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 67 E C 2.053 178.645 176.600 -0.013 0.000 0.984 67 E CA 1.072 57.463 56.400 -0.014 0.000 0.806 67 E CB -0.082 29.611 29.700 -0.012 0.000 0.750 67 E HN 0.523 nan 8.360 nan 0.000 0.458 68 E N 0.585 120.776 120.200 -0.015 0.000 2.110 68 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 68 E C 2.069 178.660 176.600 -0.015 0.000 0.988 68 E CA 0.832 57.223 56.400 -0.015 0.000 0.804 68 E CB -0.041 29.649 29.700 -0.017 0.000 0.745 68 E HN 0.283 nan 8.360 nan 0.000 0.458 69 I N 0.409 120.968 120.570 -0.017 0.000 2.252 69 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 69 I C 2.386 178.497 176.117 -0.010 0.000 1.102 69 I CA 0.913 62.203 61.300 -0.016 0.000 1.385 69 I CB -0.150 37.839 38.000 -0.020 0.000 1.064 69 I HN 0.149 nan 8.210 nan 0.000 0.414 70 M N 0.179 119.772 119.600 -0.011 0.000 2.149 70 M HA -0.237 4.243 4.480 -0.000 0.000 0.261 70 M C 1.557 177.854 176.300 -0.006 0.000 1.064 70 M CA 1.690 56.985 55.300 -0.008 0.000 1.102 70 M CB -0.422 32.171 32.600 -0.011 0.000 1.369 70 M HN 0.185 nan 8.290 nan 0.000 0.408 71 D N 0.101 120.497 120.400 -0.006 0.000 2.277 71 D HA 0.009 4.649 4.640 -0.000 0.000 0.208 71 D C 1.750 178.048 176.300 -0.003 0.000 0.962 71 D CA 1.063 55.060 54.000 -0.004 0.000 0.865 71 D CB 0.019 40.816 40.800 -0.005 0.000 0.939 71 D HN 0.336 nan 8.370 nan 0.000 0.510 72 A N 0.501 123.319 122.820 -0.003 0.000 2.169 72 A HA 0.194 4.514 4.320 -0.000 0.000 0.212 72 A C 1.062 178.649 177.584 0.004 0.000 1.153 72 A CA 0.250 52.287 52.037 -0.001 0.000 0.756 72 A CB 0.075 19.073 19.000 -0.004 0.000 0.813 72 A HN 0.131 nan 8.150 nan 0.000 0.471 73 V N -4.954 114.964 119.914 0.005 0.000 3.102 73 V HA 0.695 4.815 4.120 -0.000 0.000 0.312 73 V C 0.103 176.202 176.094 0.009 0.000 1.135 73 V CA -0.252 62.054 62.300 0.010 0.000 1.022 73 V CB 1.724 33.556 31.823 0.015 0.000 1.056 73 V HN -0.048 nan 8.190 nan 0.000 0.436 74 S N 1.984 117.691 115.700 0.011 0.000 2.601 74 S HA 0.495 4.965 4.470 -0.000 0.000 0.244 74 S C 0.170 174.777 174.600 0.012 0.000 1.001 74 S CA -0.159 58.047 58.200 0.010 0.000 0.984 74 S CB -0.851 62.355 63.200 0.010 0.000 0.842 74 S HN 0.762 nan 8.310 nan 0.000 0.474 75 I N -2.041 118.537 120.570 0.014 0.000 2.957 75 I HA 0.669 4.839 4.170 -0.000 0.000 0.310 75 I C -3.117 173.004 176.117 0.007 0.000 1.063 75 I CA -3.254 58.055 61.300 0.015 0.000 1.033 75 I CB 0.852 38.865 38.000 0.023 0.000 1.230 75 I HN -0.275 nan 8.210 nan 0.000 0.447 76 P HA 0.113 nan 4.420 nan 0.000 0.265 76 P C -0.897 176.397 177.300 -0.010 0.000 1.187 76 P CA -0.021 63.073 63.100 -0.009 0.000 0.766 76 P CB 0.642 32.332 31.700 -0.017 0.000 0.820 77 V N 4.410 124.315 119.914 -0.015 0.000 2.495 77 V HA 0.420 4.540 4.120 -0.000 0.000 0.298 77 V C 0.172 176.253 176.094 -0.022 0.000 1.031 77 V CA -0.354 61.938 62.300 -0.012 0.000 0.871 77 V CB 1.455 33.271 31.823 -0.012 0.000 0.988 77 V HN 0.507 nan 8.190 nan 0.000 0.432 78 M N 3.403 122.997 119.600 -0.010 0.000 2.644 78 M HA 0.885 5.365 4.480 -0.000 0.000 0.316 78 M C -0.294 175.997 176.300 -0.015 0.000 1.200 78 M CA -0.575 54.715 55.300 -0.016 0.000 0.944 78 M CB 2.304 34.920 32.600 0.026 0.000 1.691 78 M HN 0.722 nan 8.290 nan 0.000 0.471 79 A N 1.592 124.387 122.820 -0.042 0.000 2.549 79 A HA 0.728 5.048 4.320 -0.000 0.000 0.297 79 A C -1.473 176.078 177.584 -0.054 0.000 1.061 79 A CA -0.949 51.063 52.037 -0.041 0.000 0.690 79 A CB 1.608 20.577 19.000 -0.052 0.000 1.287 79 A HN 0.814 nan 8.150 nan 0.000 0.402 80 K N -0.297 120.080 120.400 -0.038 0.000 2.156 80 K HA 0.786 5.106 4.320 -0.000 0.000 0.250 80 K C -0.268 176.309 176.600 -0.038 0.000 0.955 80 K CA -0.514 55.751 56.287 -0.037 0.000 0.855 80 K CB 1.538 34.023 32.500 -0.024 0.000 1.101 80 K HN 1.089 nan 8.250 nan 0.000 0.434 81 C N -0.747 118.541 119.300 -0.020 0.000 2.971 81 C HA 0.604 5.064 4.460 -0.000 0.000 0.310 81 C C -0.248 174.752 174.990 0.017 0.000 1.285 81 C CA -1.239 57.771 59.018 -0.013 0.000 1.593 81 C CB 1.250 28.998 27.740 0.012 0.000 2.076 81 C HN 0.964 nan 8.230 nan 0.000 0.472 82 R N 0.923 121.442 120.500 0.031 0.000 2.594 82 R HA 0.413 4.753 4.340 -0.000 0.000 0.272 82 R C -0.127 176.208 176.300 0.058 0.000 1.074 82 R CA -0.152 55.980 56.100 0.053 0.000 1.105 82 R CB 0.415 30.777 30.300 0.104 0.000 1.008 82 R HN 0.680 nan 8.270 nan 0.000 0.472 83 I N 2.155 122.710 120.570 -0.025 0.000 2.741 83 I HA -0.156 4.014 4.170 -0.000 0.000 0.288 83 I C 1.458 177.524 176.117 -0.086 0.000 1.192 83 I CA 1.386 62.607 61.300 -0.132 0.000 1.426 83 I CB 0.413 38.227 38.000 -0.311 0.000 1.367 83 I HN 1.028 nan 8.210 nan 0.000 0.563 84 G N 4.461 113.237 108.800 -0.040 0.000 2.234 84 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 84 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 84 G C 0.538 175.499 174.900 0.102 0.000 0.987 84 G CA -0.179 44.953 45.100 0.054 0.000 0.625 84 G HN 0.741 nan 8.290 nan 0.000 0.532 85 H N 2.018 121.121 119.070 0.055 0.000 3.092 85 H HA 0.387 4.943 4.556 -0.000 0.000 0.263 85 H C 2.012 177.415 175.328 0.126 0.000 1.611 85 H CA 1.086 57.181 56.048 0.078 0.000 1.457 85 H CB 0.340 30.134 29.762 0.052 0.000 1.731 85 H HN 0.354 nan 8.280 nan 0.000 0.532 86 T N 0.187 114.923 114.554 0.302 0.000 2.915 86 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 86 T C 1.918 176.861 174.700 0.405 0.000 1.071 86 T CA 1.645 63.970 62.100 0.374 0.000 1.132 86 T CB -0.005 69.069 68.868 0.343 0.000 0.878 86 T HN 0.589 nan 8.240 nan 0.000 0.479 87 T N -0.785 114.003 114.554 0.390 0.000 2.942 87 T HA 0.114 4.464 4.350 -0.000 0.000 0.265 87 T C 1.825 176.657 174.700 0.220 0.000 1.062 87 T CA 0.884 63.160 62.100 0.294 0.000 1.139 87 T CB -0.346 68.676 68.868 0.257 0.000 0.883 87 T HN 0.523 nan 8.240 nan 0.000 0.468 88 E N 1.476 121.776 120.200 0.166 0.000 2.077 88 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 88 E C 2.609 179.242 176.600 0.054 0.000 0.989 88 E CA 1.008 57.357 56.400 -0.085 0.000 0.800 88 E CB -0.306 29.180 29.700 -0.358 0.000 0.746 88 E HN 0.671 nan 8.360 nan 0.000 0.452 89 A N 1.095 124.016 122.820 0.168 0.000 1.933 89 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 89 A C 2.156 179.939 177.584 0.331 0.000 1.175 89 A CA 0.942 53.095 52.037 0.194 0.000 0.628 89 A CB -0.555 18.583 19.000 0.231 0.000 0.814 89 A HN 0.141 nan 8.150 nan 0.000 0.444 90 L N -0.666 120.803 121.223 0.410 0.000 2.201 90 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 90 L C 2.437 179.396 176.870 0.148 0.000 1.105 90 L CA 0.688 55.707 54.840 0.299 0.000 0.775 90 L CB -0.357 41.807 42.059 0.175 0.000 0.913 90 L HN 0.251 nan 8.230 nan 0.000 0.440 91 V N -0.056 119.922 119.914 0.107 0.000 2.379 91 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 91 V C 2.317 178.429 176.094 0.030 0.000 1.044 91 V CA 1.405 63.735 62.300 0.049 0.000 1.036 91 V CB -0.188 31.648 31.823 0.021 0.000 0.664 91 V HN 0.334 nan 8.190 nan 0.000 0.453 92 L N -0.118 121.118 121.223 0.022 0.000 2.083 92 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 92 L C 2.559 179.423 176.870 -0.009 0.000 1.083 92 L CA 1.968 56.798 54.840 -0.017 0.000 0.752 92 L CB -0.540 41.482 42.059 -0.061 0.000 0.899 92 L HN 0.450 nan 8.230 nan 0.000 0.433 93 E N 0.528 120.750 120.200 0.037 0.000 2.072 93 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 93 E C 2.240 178.861 176.600 0.035 0.000 0.985 93 E CA 1.102 57.534 56.400 0.053 0.000 0.801 93 E CB 0.030 29.831 29.700 0.169 0.000 0.750 93 E HN 0.432 nan 8.360 nan 0.000 0.452 94 A N 1.664 124.506 122.820 0.037 0.000 1.933 94 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 94 A C 2.205 179.794 177.584 0.008 0.000 1.175 94 A CA 1.476 53.524 52.037 0.020 0.000 0.628 94 A CB -0.846 18.166 19.000 0.020 0.000 0.814 94 A HN 0.556 nan 8.150 nan 0.000 0.444 95 I N -4.013 116.559 120.570 0.003 0.000 3.564 95 I HA 0.375 4.545 4.170 -0.000 0.000 0.294 95 I C 1.170 177.282 176.117 -0.008 0.000 1.289 95 I CA 0.673 61.971 61.300 -0.004 0.000 1.325 95 I CB -0.465 37.530 38.000 -0.008 0.000 1.039 95 I HN 0.385 nan 8.210 nan 0.000 0.474 96 G N 2.239 111.034 108.800 -0.008 0.000 2.171 96 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.238 96 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.238 96 G C 0.212 175.097 174.900 -0.024 0.000 1.039 96 G CA 0.109 45.201 45.100 -0.013 0.000 0.759 96 G HN 0.754 nan 8.290 nan 0.000 0.501 97 V N -2.679 117.212 119.914 -0.037 0.000 3.096 97 V HA 0.413 4.533 4.120 -0.000 0.000 0.306 97 V C 1.277 177.335 176.094 -0.059 0.000 1.088 97 V CA 0.640 62.909 62.300 -0.051 0.000 1.129 97 V CB 1.013 32.794 31.823 -0.071 0.000 1.014 97 V HN 0.152 nan 8.190 nan 0.000 0.486 98 D N 1.640 122.007 120.400 -0.055 0.000 2.234 98 D HA 0.103 4.743 4.640 -0.000 0.000 0.205 98 D C 0.496 176.746 176.300 -0.083 0.000 0.962 98 D CA 1.594 55.561 54.000 -0.055 0.000 0.855 98 D CB 0.483 41.260 40.800 -0.039 0.000 0.951 98 D HN 0.698 nan 8.370 nan 0.000 0.500 99 M N 0.441 119.975 119.600 -0.111 0.000 2.414 99 M HA 0.297 4.777 4.480 -0.000 0.000 0.287 99 M C -2.107 174.058 176.300 -0.226 0.000 1.181 99 M CA -0.426 54.776 55.300 -0.163 0.000 0.933 99 M CB 2.537 35.076 32.600 -0.101 0.000 1.732 99 M HN -0.318 nan 8.290 nan 0.000 0.486 100 I N 2.646 122.959 120.570 -0.428 0.000 2.392 100 I HA 0.326 4.496 4.170 -0.000 0.000 0.295 100 I C -0.872 175.076 176.117 -0.283 0.000 0.985 100 I CA -0.443 60.570 61.300 -0.478 0.000 1.221 100 I CB 1.634 39.047 38.000 -0.979 0.000 1.366 100 I HN 0.592 nan 8.210 nan 0.000 0.467 101 D N 5.972 126.299 120.400 -0.122 0.000 2.460 101 D HA 0.086 4.726 4.640 -0.000 0.000 0.232 101 D C -0.294 176.015 176.300 0.015 0.000 1.079 101 D CA -0.354 53.626 54.000 -0.034 0.000 0.864 101 D CB 0.875 41.646 40.800 -0.047 0.000 1.048 101 D HN 0.435 nan 8.370 nan 0.000 0.523 102 E N 2.890 123.156 120.200 0.109 0.000 1.932 102 E HA 0.251 4.601 4.350 -0.000 0.000 0.275 102 E C -0.802 175.824 176.600 0.043 0.000 1.159 102 E CA -0.271 56.195 56.400 0.110 0.000 0.905 102 E CB 0.153 29.958 29.700 0.176 0.000 1.059 102 E HN 0.452 nan 8.360 nan 0.000 0.400 103 S N 3.070 118.772 115.700 0.002 0.000 2.566 103 S HA 0.216 4.686 4.470 -0.000 0.000 0.298 103 S C 0.699 175.281 174.600 -0.029 0.000 1.083 103 S CA -0.917 57.268 58.200 -0.026 0.000 0.978 103 S CB 1.564 64.730 63.200 -0.057 0.000 1.073 103 S HN 0.519 nan 8.310 nan 0.000 0.491 104 E N 1.426 121.605 120.200 -0.034 0.000 2.511 104 E HA -0.002 4.348 4.350 -0.000 0.000 0.196 104 E C 1.383 177.962 176.600 -0.035 0.000 1.066 104 E CA 0.250 56.627 56.400 -0.037 0.000 0.871 104 E CB -0.805 28.872 29.700 -0.037 0.000 0.863 104 E HN 0.433 nan 8.360 nan 0.000 0.520 105 V N 1.324 121.217 119.914 -0.035 0.000 2.427 105 V HA -0.132 3.988 4.120 -0.000 0.000 0.248 105 V C 1.701 177.783 176.094 -0.020 0.000 1.051 105 V CA 1.117 63.402 62.300 -0.026 0.000 1.048 105 V CB -0.370 31.439 31.823 -0.025 0.000 0.666 105 V HN 0.201 nan 8.190 nan 0.000 0.456 106 L N -0.622 120.588 121.223 -0.021 0.000 2.469 106 L HA 0.279 4.619 4.340 -0.000 0.000 0.253 106 L C 0.574 177.434 176.870 -0.018 0.000 1.143 106 L CA -0.342 54.489 54.840 -0.016 0.000 0.804 106 L CB 0.404 42.456 42.059 -0.013 0.000 1.214 106 L HN 0.017 nan 8.230 nan 0.000 0.476 107 T N 1.048 115.595 114.554 -0.011 0.000 2.769 107 T HA 0.044 4.394 4.350 -0.000 0.000 0.293 107 T C 0.093 174.784 174.700 -0.015 0.000 0.931 107 T CA -0.112 61.979 62.100 -0.014 0.000 1.139 107 T CB 0.430 69.294 68.868 -0.006 0.000 0.881 107 T HN 0.416 nan 8.240 nan 0.000 0.532 108 Q N 1.878 121.654 119.800 -0.041 0.000 2.304 108 Q HA 0.201 4.541 4.340 -0.000 0.000 0.301 108 Q C 0.878 176.850 176.000 -0.047 0.000 1.063 108 Q CA -0.033 55.732 55.803 -0.063 0.000 0.947 108 Q CB 0.380 29.056 28.738 -0.104 0.000 1.201 108 Q HN 0.864 nan 8.270 nan 0.000 0.389 109 A N 3.774 126.575 122.820 -0.032 0.000 2.035 109 A HA 0.055 4.375 4.320 -0.000 0.000 0.208 109 A C 0.175 177.713 177.584 -0.076 0.000 1.206 109 A CA 0.438 52.458 52.037 -0.030 0.000 0.773 109 A CB 0.514 19.521 19.000 0.012 0.000 0.878 109 A HN 0.765 nan 8.150 nan 0.000 0.469 110 D N -0.493 119.859 120.400 -0.079 0.000 2.481 110 D HA 0.312 4.952 4.640 -0.000 0.000 0.246 110 D C -2.232 173.971 176.300 -0.162 0.000 1.109 110 D CA -1.654 52.306 54.000 -0.067 0.000 0.845 110 D CB 2.151 42.978 40.800 0.045 0.000 1.160 110 D HN 0.027 nan 8.370 nan 0.000 0.534 111 P HA 0.034 nan 4.420 nan 0.000 0.236 111 P C 0.845 177.783 177.300 -0.602 0.000 1.177 111 P CA 0.307 63.109 63.100 -0.497 0.000 0.773 111 P CB 0.247 31.542 31.700 -0.675 0.000 0.878 112 F N -1.063 118.752 119.950 -0.225 0.000 2.514 112 F HA 0.289 4.816 4.527 -0.000 0.000 0.281 112 F C 1.114 176.568 175.800 -0.576 0.000 1.060 112 F CA 0.302 57.995 58.000 -0.512 0.000 1.397 112 F CB -0.295 38.234 39.000 -0.784 0.000 1.129 112 F HN -0.304 nan 8.300 nan 0.000 0.620 113 F N -1.456 118.670 119.950 0.293 0.000 2.588 113 F HA 0.481 5.008 4.527 -0.000 0.000 0.314 113 F C -0.038 175.909 175.800 0.244 0.000 1.069 113 F CA -1.605 56.587 58.000 0.320 0.000 0.931 113 F CB 0.698 40.003 39.000 0.508 0.000 1.260 113 F HN -0.271 nan 8.300 nan 0.000 0.465 114 H N 0.694 119.993 119.070 0.382 0.000 2.509 114 H HA 0.506 5.062 4.556 -0.000 0.000 0.359 114 H C -0.035 175.468 175.328 0.292 0.000 1.253 114 H CA -0.387 55.798 56.048 0.228 0.000 1.373 114 H CB 0.749 30.585 29.762 0.123 0.000 1.555 114 H HN 0.408 nan 8.280 nan 0.000 0.586 115 I N 1.365 122.076 120.570 0.235 0.000 2.752 115 I HA -0.162 4.008 4.170 -0.000 0.000 0.287 115 I C -0.062 176.142 176.117 0.144 0.000 1.188 115 I CA 0.314 61.695 61.300 0.135 0.000 1.427 115 I CB 0.226 38.156 38.000 -0.117 0.000 1.365 115 I HN 0.494 nan 8.210 nan 0.000 0.585 116 Y N 6.732 127.075 120.300 0.072 0.000 2.594 116 Y HA 0.120 4.670 4.550 -0.000 0.000 0.344 116 Y C 1.058 176.934 175.900 -0.040 0.000 1.185 116 Y CA -0.615 57.497 58.100 0.018 0.000 1.565 116 Y CB -0.041 38.384 38.460 -0.059 0.000 1.415 116 Y HN 0.470 nan 8.280 nan 0.000 0.488 117 K N 2.436 122.524 120.400 -0.521 0.000 2.280 117 K HA -0.158 4.162 4.320 -0.000 0.000 0.202 117 K C 1.683 178.063 176.600 -0.367 0.000 1.047 117 K CA 1.191 57.047 56.287 -0.719 0.000 0.942 117 K CB 0.171 32.069 32.500 -1.004 0.000 0.739 117 K HN 0.527 nan 8.250 nan 0.000 0.457 118 K N 1.325 121.320 120.400 -0.676 0.000 2.209 118 K HA -0.160 4.160 4.320 -0.000 0.000 0.204 118 K C 1.786 178.255 176.600 -0.217 0.000 1.048 118 K CA 1.320 57.309 56.287 -0.497 0.000 0.940 118 K CB 0.021 32.086 32.500 -0.726 0.000 0.729 118 K HN 0.246 nan 8.250 nan 0.000 0.451 119 K N -0.125 120.193 120.400 -0.135 0.000 2.487 119 K HA 0.037 4.357 4.320 -0.000 0.000 0.192 119 K C 0.045 176.652 176.600 0.011 0.000 1.027 119 K CA 0.182 56.472 56.287 0.006 0.000 1.054 119 K CB 0.102 32.634 32.500 0.053 0.000 0.824 119 K HN -0.114 nan 8.250 nan 0.000 0.510 120 F N 1.352 121.301 119.950 -0.001 0.000 2.380 120 F HA 0.233 4.760 4.527 -0.000 0.000 0.321 120 F C 1.459 177.297 175.800 0.064 0.000 1.103 120 F CA -1.043 57.014 58.000 0.095 0.000 1.067 120 F CB 0.909 40.089 39.000 0.300 0.000 1.265 120 F HN -0.129 nan 8.300 nan 0.000 0.517 121 N N 0.011 118.854 118.700 0.237 0.000 2.368 121 N HA -0.018 4.722 4.740 -0.000 0.000 0.178 121 N C 0.081 175.667 175.510 0.127 0.000 1.021 121 N CA 0.376 53.503 53.050 0.129 0.000 0.875 121 N CB 0.252 38.779 38.487 0.067 0.000 1.020 121 N HN 0.259 nan 8.380 nan 0.000 0.433 122 V N 3.522 123.521 119.914 0.143 0.000 2.811 122 V HA 0.161 4.281 4.120 -0.000 0.000 0.302 122 V C -2.172 173.935 176.094 0.022 0.000 1.063 122 V CA -1.332 60.987 62.300 0.032 0.000 1.088 122 V CB 1.038 32.831 31.823 -0.051 0.000 0.982 122 V HN 0.074 nan 8.190 nan 0.000 0.485 123 P HA 0.369 nan 4.420 nan 0.000 0.277 123 P C -1.334 175.919 177.300 -0.078 0.000 1.240 123 P CA -0.004 63.106 63.100 0.017 0.000 0.798 123 P CB 0.466 32.161 31.700 -0.008 0.000 0.979 124 F N 0.170 120.066 119.950 -0.091 0.000 2.522 124 F HA 0.533 5.060 4.527 -0.000 0.000 0.324 124 F C 0.037 175.787 175.800 -0.084 0.000 1.077 124 F CA -0.879 57.057 58.000 -0.107 0.000 0.944 124 F CB 1.901 40.812 39.000 -0.149 0.000 1.175 124 F HN -0.006 nan 8.300 nan 0.000 0.468 125 V N 3.052 123.030 119.914 0.107 0.000 2.495 125 V HA 0.647 4.767 4.120 -0.000 0.000 0.298 125 V C -1.254 174.855 176.094 0.026 0.000 1.031 125 V CA -0.455 61.864 62.300 0.030 0.000 0.871 125 V CB 1.155 32.974 31.823 -0.008 0.000 0.988 125 V HN 0.892 nan 8.190 nan 0.000 0.432 126 C N 4.650 123.945 119.300 -0.008 0.000 2.634 126 C HA 0.850 5.310 4.460 -0.000 0.000 0.313 126 C C 0.806 175.753 174.990 -0.070 0.000 1.198 126 C CA -0.481 58.526 59.018 -0.018 0.000 1.605 126 C CB 1.356 29.090 27.740 -0.011 0.000 2.196 126 C HN 1.141 nan 8.230 nan 0.000 0.486 127 G N 0.833 109.588 108.800 -0.075 0.000 2.507 127 G HA2 0.647 4.607 3.960 -0.000 0.000 0.271 127 G HA3 0.647 4.607 3.960 -0.000 0.000 0.271 127 G C -0.752 174.083 174.900 -0.107 0.000 1.189 127 G CA 0.080 45.116 45.100 -0.107 0.000 0.859 127 G HN 1.372 nan 8.290 nan 0.000 0.542 128 A N 1.319 124.062 122.820 -0.128 0.000 2.540 128 A HA 0.635 4.955 4.320 -0.000 0.000 0.297 128 A C 0.477 177.945 177.584 -0.194 0.000 1.056 128 A CA -0.698 51.252 52.037 -0.145 0.000 0.700 128 A CB 1.412 20.345 19.000 -0.112 0.000 1.280 128 A HN 0.632 nan 8.150 nan 0.000 0.398 129 R N 0.428 120.779 120.500 -0.248 0.000 2.308 129 R HA 0.128 4.468 4.340 -0.000 0.000 0.202 129 R C -0.153 176.109 176.300 -0.063 0.000 0.898 129 R CA 1.072 56.925 56.100 -0.411 0.000 1.046 129 R CB 0.196 30.170 30.300 -0.543 0.000 1.026 129 R HN 0.890 nan 8.270 nan 0.000 0.512 130 N N -1.967 116.696 118.700 -0.061 0.000 3.020 130 N HA 0.000 4.740 4.740 -0.000 0.000 0.248 130 N C 0.025 175.492 175.510 -0.071 0.000 1.480 130 N CA -0.726 52.320 53.050 -0.007 0.000 0.874 130 N CB 0.346 38.846 38.487 0.022 0.000 1.433 130 N HN -0.205 nan 8.380 nan 0.000 0.530 131 L N 0.255 121.454 121.223 -0.040 0.000 2.042 131 L HA 0.187 4.527 4.340 -0.000 0.000 0.210 131 L C 1.980 178.658 176.870 -0.320 0.000 1.076 131 L CA 2.600 57.397 54.840 -0.072 0.000 0.749 131 L CB -1.096 41.005 42.059 0.071 0.000 0.893 131 L HN 0.893 nan 8.230 nan 0.000 0.432 132 G N -1.305 107.116 108.800 -0.632 0.000 2.446 132 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 132 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 132 G C 1.482 176.005 174.900 -0.629 0.000 1.168 132 G CA 0.828 45.132 45.100 -1.327 0.000 0.771 132 G HN 0.521 nan 8.290 nan 0.000 0.551 133 E N 0.368 120.342 120.200 -0.377 0.000 2.077 133 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 133 E C 2.960 179.429 176.600 -0.218 0.000 0.989 133 E CA 0.701 56.935 56.400 -0.277 0.000 0.800 133 E CB -0.167 29.402 29.700 -0.217 0.000 0.746 133 E HN 0.404 nan 8.360 nan 0.000 0.452 134 A N 0.832 123.546 122.820 -0.177 0.000 1.877 134 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 134 A C 2.482 180.019 177.584 -0.079 0.000 1.186 134 A CA 1.244 53.217 52.037 -0.108 0.000 0.620 134 A CB -0.683 18.275 19.000 -0.070 0.000 0.822 134 A HN 0.122 nan 8.150 nan 0.000 0.443 135 V N -0.021 119.831 119.914 -0.104 0.000 2.343 135 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 135 V C 2.657 178.771 176.094 0.034 0.000 1.051 135 V CA 2.233 64.518 62.300 -0.025 0.000 1.036 135 V CB -0.808 31.001 31.823 -0.024 0.000 0.654 135 V HN 0.515 nan 8.190 nan 0.000 0.451 136 R N -0.454 120.026 120.500 -0.033 0.000 2.075 136 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 136 R C 2.572 178.940 176.300 0.113 0.000 1.126 136 R CA 1.046 57.200 56.100 0.091 0.000 0.963 136 R CB -0.298 29.960 30.300 -0.071 0.000 0.858 136 R HN 0.383 nan 8.270 nan 0.000 0.435 137 R N 0.699 121.175 120.500 -0.041 0.000 2.092 137 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 137 R C 2.242 178.535 176.300 -0.012 0.000 1.119 137 R CA 1.116 57.176 56.100 -0.067 0.000 0.970 137 R CB -0.565 29.664 30.300 -0.117 0.000 0.864 137 R HN 0.308 nan 8.270 nan 0.000 0.440 138 I N -0.843 119.738 120.570 0.020 0.000 2.226 138 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 138 I C 2.351 178.503 176.117 0.058 0.000 1.100 138 I CA 1.092 62.409 61.300 0.028 0.000 1.374 138 I CB -0.337 37.688 38.000 0.041 0.000 1.057 138 I HN 0.202 nan 8.210 nan 0.000 0.413 139 W N 2.670 123.947 121.300 -0.038 0.000 2.402 139 W HA -0.204 4.456 4.660 -0.000 0.000 0.286 139 W C 2.280 178.789 176.519 -0.016 0.000 1.221 139 W CA 1.509 58.832 57.345 -0.036 0.000 1.257 139 W CB -0.054 29.381 29.460 -0.042 0.000 1.120 139 W HN 0.215 nan 8.180 nan 0.000 0.551 140 E N -1.015 119.130 120.200 -0.091 0.000 2.511 140 E HA 0.214 4.564 4.350 -0.000 0.000 0.196 140 E C 1.524 177.892 176.600 -0.386 0.000 1.066 140 E CA 0.721 56.980 56.400 -0.236 0.000 0.871 140 E CB -0.159 29.605 29.700 0.108 0.000 0.863 140 E HN 0.286 nan 8.360 nan 0.000 0.520 141 G N 0.910 109.529 108.800 -0.302 0.000 2.260 141 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.179 141 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.179 141 G C 0.433 175.235 174.900 -0.163 0.000 1.002 141 G CA -0.333 44.594 45.100 -0.288 0.000 0.677 141 G HN 0.551 nan 8.290 nan 0.000 0.486 142 A N 0.557 123.306 122.820 -0.119 0.000 2.567 142 A HA 0.626 4.946 4.320 -0.000 0.000 0.240 142 A C 1.522 179.100 177.584 -0.010 0.000 1.053 142 A CA 1.490 53.505 52.037 -0.038 0.000 0.755 142 A CB 0.568 19.549 19.000 -0.031 0.000 0.978 142 A HN 1.776 nan 8.150 nan 0.000 0.507 143 A N 2.476 125.310 122.820 0.023 0.000 2.303 143 A HA 0.518 4.837 4.320 -0.000 0.000 0.217 143 A C 0.604 178.185 177.584 -0.005 0.000 1.205 143 A CA 0.886 52.928 52.037 0.009 0.000 0.875 143 A CB -0.051 18.960 19.000 0.019 0.000 0.910 143 A HN 1.090 nan 8.150 nan 0.000 0.501 144 M N 0.187 119.785 119.600 -0.005 0.000 2.465 144 M HA 0.517 4.997 4.480 -0.000 0.000 0.284 144 M C -2.489 173.804 176.300 -0.012 0.000 1.212 144 M CA -0.621 54.665 55.300 -0.023 0.000 0.910 144 M CB 1.589 34.150 32.600 -0.065 0.000 1.725 144 M HN -0.060 nan 8.290 nan 0.000 0.477 145 I N 3.132 123.703 120.570 0.002 0.000 2.530 145 I HA 0.503 4.673 4.170 -0.000 0.000 0.297 145 I C -0.615 175.514 176.117 0.020 0.000 1.011 145 I CA -0.479 60.820 61.300 -0.002 0.000 1.107 145 I CB 1.947 39.949 38.000 0.003 0.000 1.285 145 I HN 0.792 nan 8.210 nan 0.000 0.436 146 R N 3.499 123.974 120.500 -0.043 0.000 2.310 146 R HA 0.368 4.708 4.340 -0.000 0.000 0.316 146 R C -0.793 175.476 176.300 -0.052 0.000 1.004 146 R CA -0.280 55.778 56.100 -0.069 0.000 0.900 146 R CB 0.629 30.750 30.300 -0.297 0.000 1.152 146 R HN 0.609 nan 8.270 nan 0.000 0.513 147 T N 5.752 120.314 114.554 0.014 0.000 2.978 147 T HA 0.055 4.405 4.350 -0.000 0.000 0.278 147 T C -0.069 174.635 174.700 0.006 0.000 0.945 147 T CA 0.064 62.168 62.100 0.006 0.000 1.070 147 T CB -0.208 68.688 68.868 0.047 0.000 0.948 147 T HN 0.513 nan 8.240 nan 0.000 0.617 148 K N 1.500 121.863 120.400 -0.062 0.000 2.139 148 K HA 0.778 5.098 4.320 -0.000 0.000 0.243 148 K C 0.801 177.387 176.600 -0.025 0.000 0.983 148 K CA -1.024 55.232 56.287 -0.051 0.000 0.890 148 K CB 1.540 33.979 32.500 -0.102 0.000 1.090 148 K HN 0.313 nan 8.250 nan 0.000 0.445 149 G N 0.500 109.349 108.800 0.081 0.000 2.446 149 G HA2 0.098 4.058 3.960 -0.000 0.000 0.202 149 G HA3 0.098 4.058 3.960 -0.000 0.000 0.202 149 G C -0.824 174.135 174.900 0.099 0.000 1.842 149 G CA 0.035 45.277 45.100 0.236 0.000 0.703 149 G HN 0.569 nan 8.290 nan 0.000 0.731 150 E N 0.405 120.647 120.200 0.070 0.000 2.409 150 E HA 0.629 4.979 4.350 -0.000 0.000 0.259 150 E C -0.175 176.441 176.600 0.027 0.000 0.932 150 E CA -0.528 55.896 56.400 0.039 0.000 0.809 150 E CB 0.936 30.662 29.700 0.043 0.000 1.341 150 E HN 0.527 nan 8.360 nan 0.000 0.405 151 A N 2.269 125.098 122.820 0.014 0.000 2.445 151 A HA 0.546 4.866 4.320 -0.000 0.000 0.242 151 A C 1.400 178.996 177.584 0.021 0.000 1.075 151 A CA 0.608 52.656 52.037 0.018 0.000 0.777 151 A CB -0.049 18.954 19.000 0.006 0.000 1.013 151 A HN 1.349 nan 8.150 nan 0.000 0.493 152 G N 0.480 109.297 108.800 0.029 0.000 2.225 152 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 152 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 152 G C 1.066 175.981 174.900 0.025 0.000 0.988 152 G CA 1.486 46.603 45.100 0.028 0.000 0.625 152 G HN 1.996 nan 8.290 nan 0.000 0.527 153 T N -2.244 112.324 114.554 0.023 0.000 3.035 153 T HA 0.403 4.753 4.350 -0.000 0.000 0.259 153 T C 2.619 177.330 174.700 0.019 0.000 1.078 153 T CA 1.801 63.913 62.100 0.020 0.000 1.132 153 T CB 0.027 68.906 68.868 0.019 0.000 0.900 153 T HN 2.224 nan 8.240 nan 0.000 0.480 154 G N 1.668 110.482 108.800 0.022 0.000 2.162 154 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 154 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 154 G C -0.006 174.903 174.900 0.015 0.000 0.976 154 G CA 0.151 45.262 45.100 0.019 0.000 0.655 154 G HN 0.790 nan 8.290 nan 0.000 0.533 155 N N 0.255 118.964 118.700 0.016 0.000 2.457 155 N HA 0.426 5.165 4.740 -0.000 0.000 0.250 155 N C 1.129 176.647 175.510 0.013 0.000 0.982 155 N CA -0.715 52.342 53.050 0.011 0.000 0.941 155 N CB 0.982 39.475 38.487 0.010 0.000 1.120 155 N HN 0.040 nan 8.380 nan 0.000 0.505 156 I N 4.597 125.173 120.570 0.009 0.000 2.916 156 I HA -0.089 4.081 4.170 -0.000 0.000 0.267 156 I C 1.854 177.972 176.117 0.002 0.000 1.263 156 I CA 0.626 61.931 61.300 0.009 0.000 1.471 156 I CB -0.087 37.915 38.000 0.003 0.000 1.089 156 I HN 0.466 nan 8.210 nan 0.000 0.468 157 V N 0.255 120.166 119.914 -0.005 0.000 2.392 157 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 157 V C 2.480 178.553 176.094 -0.035 0.000 1.059 157 V CA 2.247 64.535 62.300 -0.021 0.000 1.051 157 V CB -0.272 31.537 31.823 -0.023 0.000 0.658 157 V HN 0.460 nan 8.190 nan 0.000 0.455 158 E N 0.247 120.443 120.200 -0.008 0.000 2.072 158 E HA -0.078 4.271 4.350 -0.000 0.000 0.191 158 E C 2.157 178.795 176.600 0.063 0.000 0.985 158 E CA 1.579 57.986 56.400 0.010 0.000 0.801 158 E CB -0.586 29.160 29.700 0.077 0.000 0.750 158 E HN 0.665 nan 8.360 nan 0.000 0.452 159 A N -0.180 122.680 122.820 0.066 0.000 1.930 159 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 159 A C 2.458 180.066 177.584 0.040 0.000 1.175 159 A CA 1.476 53.561 52.037 0.080 0.000 0.627 159 A CB -0.583 18.448 19.000 0.053 0.000 0.815 159 A HN 0.175 nan 8.150 nan 0.000 0.443 160 V N 0.138 120.050 119.914 -0.004 0.000 2.358 160 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 160 V C 2.634 178.693 176.094 -0.059 0.000 1.047 160 V CA 2.174 64.459 62.300 -0.024 0.000 1.035 160 V CB -0.811 30.996 31.823 -0.028 0.000 0.658 160 V HN 0.703 nan 8.190 nan 0.000 0.452 161 R N -0.617 119.804 120.500 -0.130 0.000 2.083 161 R HA -0.213 4.127 4.340 -0.000 0.000 0.237 161 R C 2.385 178.537 176.300 -0.247 0.000 1.137 161 R CA 2.047 58.010 56.100 -0.229 0.000 0.951 161 R CB -0.379 29.695 30.300 -0.378 0.000 0.851 161 R HN 0.586 nan 8.270 nan 0.000 0.434 162 H N -0.373 118.695 119.070 -0.004 0.000 2.428 162 H HA -0.089 4.467 4.556 -0.000 0.000 0.296 162 H C 1.953 177.278 175.328 -0.004 0.000 1.062 162 H CA 1.615 57.659 56.048 -0.006 0.000 1.350 162 H CB -0.161 29.595 29.762 -0.010 0.000 1.403 162 H HN 0.237 nan 8.280 nan 0.000 0.533 163 M N 0.767 120.417 119.600 0.082 0.000 2.175 163 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 163 M C 2.068 178.383 176.300 0.024 0.000 1.063 163 M CA 1.172 56.500 55.300 0.046 0.000 1.119 163 M CB -0.013 32.600 32.600 0.022 0.000 1.377 163 M HN -0.095 nan 8.290 nan 0.000 0.415 164 R N 0.011 120.514 120.500 0.005 0.000 2.073 164 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 164 R C 2.274 178.581 176.300 0.011 0.000 1.134 164 R CA 1.547 57.645 56.100 -0.002 0.000 0.952 164 R CB -1.418 28.869 30.300 -0.022 0.000 0.850 164 R HN 0.439 nan 8.270 nan 0.000 0.433 165 L N 0.190 121.423 121.223 0.016 0.000 2.042 165 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 165 L C 2.578 179.478 176.870 0.051 0.000 1.076 165 L CA 1.193 56.056 54.840 0.039 0.000 0.749 165 L CB -0.356 41.742 42.059 0.066 0.000 0.893 165 L HN 0.141 nan 8.230 nan 0.000 0.432 166 M N 0.126 119.759 119.600 0.054 0.000 2.099 166 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 166 M C 1.972 178.295 176.300 0.039 0.000 1.067 166 M CA 1.777 57.105 55.300 0.047 0.000 1.124 166 M CB -0.409 32.217 32.600 0.043 0.000 1.353 166 M HN 0.127 nan 8.290 nan 0.000 0.410 167 N N 0.069 118.787 118.700 0.030 0.000 2.120 167 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 167 N C 1.730 177.255 175.510 0.026 0.000 1.024 167 N CA 1.583 54.647 53.050 0.024 0.000 0.852 167 N CB -0.553 37.942 38.487 0.015 0.000 1.003 167 N HN 0.436 nan 8.380 nan 0.000 0.424 168 E N 1.093 121.308 120.200 0.025 0.000 2.072 168 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 168 E C 1.759 178.379 176.600 0.034 0.000 0.985 168 E CA 1.262 57.676 56.400 0.024 0.000 0.801 168 E CB -0.392 29.320 29.700 0.020 0.000 0.750 168 E HN 0.296 nan 8.360 nan 0.000 0.452 169 A N 0.504 123.352 122.820 0.047 0.000 1.902 169 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 169 A C 2.373 179.994 177.584 0.062 0.000 1.181 169 A CA 1.536 53.612 52.037 0.065 0.000 0.623 169 A CB -0.672 18.385 19.000 0.094 0.000 0.818 169 A HN 0.362 nan 8.150 nan 0.000 0.443 170 I N -0.462 120.139 120.570 0.053 0.000 2.353 170 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 170 I C 2.911 179.049 176.117 0.036 0.000 1.119 170 I CA 0.862 62.190 61.300 0.047 0.000 1.417 170 I CB -0.285 37.738 38.000 0.040 0.000 1.078 170 I HN 0.360 nan 8.210 nan 0.000 0.421 171 A N 0.160 122.998 122.820 0.030 0.000 1.933 171 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 171 A C 2.249 179.846 177.584 0.022 0.000 1.175 171 A CA 1.451 53.502 52.037 0.024 0.000 0.628 171 A CB -0.490 18.522 19.000 0.019 0.000 0.814 171 A HN 0.446 nan 8.150 nan 0.000 0.444 172 Q N -1.331 118.484 119.800 0.024 0.000 2.172 172 Q HA -0.046 4.294 4.340 -0.000 0.000 0.200 172 Q C 2.000 178.013 176.000 0.022 0.000 0.964 172 Q CA 1.067 56.882 55.803 0.019 0.000 0.855 172 Q CB -0.181 28.567 28.738 0.016 0.000 0.918 172 Q HN 0.588 nan 8.270 nan 0.000 0.444 173 L N 0.906 122.148 121.223 0.032 0.000 2.093 173 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 173 L C 1.904 178.793 176.870 0.032 0.000 1.085 173 L CA 1.712 56.574 54.840 0.037 0.000 0.755 173 L CB -0.131 41.961 42.059 0.054 0.000 0.904 173 L HN 0.149 nan 8.230 nan 0.000 0.435 174 Q N -0.776 119.041 119.800 0.028 0.000 2.437 174 Q HA -0.137 4.203 4.340 -0.000 0.000 0.210 174 Q C 1.714 177.727 176.000 0.021 0.000 0.972 174 Q CA 0.933 56.750 55.803 0.024 0.000 0.903 174 Q CB -0.016 28.735 28.738 0.021 0.000 0.967 174 Q HN 0.524 nan 8.270 nan 0.000 0.486 175 R N -0.681 119.830 120.500 0.019 0.000 2.317 175 R HA 0.203 4.543 4.340 -0.000 0.000 0.208 175 R C 0.347 176.657 176.300 0.017 0.000 0.914 175 R CA 0.011 56.121 56.100 0.016 0.000 1.060 175 R CB 0.332 30.639 30.300 0.011 0.000 1.015 175 R HN 0.171 nan 8.270 nan 0.000 0.498 176 M N 0.528 120.142 119.600 0.022 0.000 2.444 176 M HA 0.183 4.663 4.480 -0.000 0.000 0.319 176 M C 0.567 176.890 176.300 0.038 0.000 1.183 176 M CA -0.512 54.805 55.300 0.027 0.000 1.032 176 M CB 1.652 34.270 32.600 0.031 0.000 1.569 176 M HN -0.007 nan 8.290 nan 0.000 0.468 177 T N -2.973 111.606 114.554 0.041 0.000 2.816 177 T HA 0.167 4.517 4.350 -0.000 0.000 0.282 177 T C 0.506 175.259 174.700 0.088 0.000 0.993 177 T CA -0.832 61.299 62.100 0.051 0.000 0.994 177 T CB 0.718 69.609 68.868 0.039 0.000 1.025 177 T HN 0.552 nan 8.240 nan 0.000 0.529 178 D N 0.577 121.045 120.400 0.112 0.000 2.144 178 D HA -0.071 4.569 4.640 -0.000 0.000 0.199 178 D C 1.934 178.376 176.300 0.236 0.000 0.984 178 D CA 1.242 55.370 54.000 0.213 0.000 0.834 178 D CB -0.202 40.735 40.800 0.229 0.000 0.955 178 D HN 0.722 nan 8.370 nan 0.000 0.465 179 E N 0.746 121.013 120.200 0.112 0.000 2.110 179 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 179 E C 1.941 178.592 176.600 0.085 0.000 0.988 179 E CA 0.818 57.249 56.400 0.052 0.000 0.804 179 E CB -0.097 29.604 29.700 0.001 0.000 0.745 179 E HN 0.440 nan 8.360 nan 0.000 0.458 180 E N -0.043 120.204 120.200 0.078 0.000 2.152 180 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 180 E C 2.009 178.655 176.600 0.077 0.000 0.983 180 E CA 0.815 57.248 56.400 0.055 0.000 0.818 180 E CB 0.112 29.829 29.700 0.028 0.000 0.758 180 E HN 0.073 nan 8.360 nan 0.000 0.467 181 V N 0.864 120.864 119.914 0.144 0.000 2.407 181 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 181 V C 2.009 178.247 176.094 0.239 0.000 1.055 181 V CA 1.674 64.084 62.300 0.183 0.000 1.049 181 V CB -0.540 31.430 31.823 0.245 0.000 0.662 181 V HN 0.314 nan 8.190 nan 0.000 0.455 182 Y N 1.890 122.250 120.300 0.101 0.000 2.224 182 Y HA -0.113 4.437 4.550 -0.000 0.000 0.289 182 Y C 2.340 178.183 175.900 -0.095 0.000 1.146 182 Y CA 1.649 59.651 58.100 -0.163 0.000 1.182 182 Y CB -0.659 37.498 38.460 -0.504 0.000 0.983 182 Y HN 0.219 nan 8.280 nan 0.000 0.524 183 G N -0.751 108.083 108.800 0.056 0.000 2.432 183 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 183 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 183 G C 1.612 176.445 174.900 -0.111 0.000 1.135 183 G CA 1.305 46.395 45.100 -0.016 0.000 0.767 183 G HN 0.371 nan 8.290 nan 0.000 0.550 184 V N 1.259 121.087 119.914 -0.143 0.000 2.379 184 V HA -0.033 4.087 4.120 -0.000 0.000 0.245 184 V C 3.274 179.147 176.094 -0.367 0.000 1.044 184 V CA 1.750 63.870 62.300 -0.299 0.000 1.036 184 V CB -0.689 30.956 31.823 -0.296 0.000 0.664 184 V HN 0.452 nan 8.190 nan 0.000 0.453 185 A N 0.072 122.763 122.820 -0.215 0.000 1.908 185 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 185 A C 2.347 179.798 177.584 -0.221 0.000 1.181 185 A CA 2.320 54.262 52.037 -0.158 0.000 0.627 185 A CB -0.523 18.387 19.000 -0.151 0.000 0.818 185 A HN 0.516 nan 8.150 nan 0.000 0.445 186 K N -1.655 118.544 120.400 -0.335 0.000 2.063 186 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 186 K C 1.831 178.387 176.600 -0.073 0.000 1.048 186 K CA 1.751 57.892 56.287 -0.243 0.000 0.928 186 K CB -0.340 32.032 32.500 -0.213 0.000 0.713 186 K HN 0.394 nan 8.250 nan 0.000 0.442 187 F N 0.735 120.568 119.950 -0.195 0.000 2.102 187 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 187 F C 1.693 177.485 175.800 -0.014 0.000 1.105 187 F CA 1.377 59.298 58.000 -0.132 0.000 1.239 187 F CB -0.365 38.512 39.000 -0.205 0.000 0.991 187 F HN 0.056 nan 8.300 nan 0.000 0.474 188 Y N 0.257 120.502 120.300 -0.091 0.000 2.352 188 Y HA -0.011 4.539 4.550 -0.000 0.000 0.292 188 Y C 2.543 178.325 175.900 -0.196 0.000 1.136 188 Y CA 0.413 58.406 58.100 -0.179 0.000 1.227 188 Y CB -1.630 36.793 38.460 -0.061 0.000 0.991 188 Y HN 0.168 nan 8.280 nan 0.000 0.545 189 A N 0.107 122.928 122.820 0.003 0.000 2.014 189 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 189 A C 2.092 179.687 177.584 0.017 0.000 1.163 189 A CA 1.133 53.183 52.037 0.021 0.000 0.652 189 A CB -0.528 18.428 19.000 -0.073 0.000 0.808 189 A HN 0.388 nan 8.150 nan 0.000 0.449 190 N N 0.039 118.679 118.700 -0.101 0.000 2.192 190 N HA -0.196 4.543 4.740 -0.000 0.000 0.188 190 N C 1.719 177.168 175.510 -0.102 0.000 1.013 190 N CA 1.394 54.380 53.050 -0.107 0.000 0.863 190 N CB -0.326 38.044 38.487 -0.195 0.000 0.990 190 N HN 0.410 nan 8.380 nan 0.000 0.430 191 R N 0.454 120.841 120.500 -0.188 0.000 2.159 191 R HA -0.080 4.260 4.340 -0.000 0.000 0.237 191 R C 1.380 177.571 176.300 -0.182 0.000 1.131 191 R CA 1.087 57.045 56.100 -0.235 0.000 0.982 191 R CB -0.622 29.461 30.300 -0.363 0.000 0.868 191 R HN 0.323 nan 8.270 nan 0.000 0.453 192 Y N -1.126 119.172 120.300 -0.004 0.000 2.509 192 Y HA 0.096 4.646 4.550 -0.000 0.000 0.293 192 Y C 1.874 177.877 175.900 0.172 0.000 1.133 192 Y CA 0.927 59.103 58.100 0.127 0.000 1.283 192 Y CB -0.113 38.389 38.460 0.070 0.000 1.001 192 Y HN 0.138 nan 8.280 nan 0.000 0.555 193 A N -0.696 122.237 122.820 0.188 0.000 2.275 193 A HA 0.020 4.340 4.320 -0.000 0.000 0.212 193 A C 1.948 179.561 177.584 0.049 0.000 1.201 193 A CA 0.225 52.337 52.037 0.125 0.000 0.843 193 A CB -0.469 18.577 19.000 0.077 0.000 0.873 193 A HN 0.444 nan 8.150 nan 0.000 0.492 194 E N -0.188 120.023 120.200 0.019 0.000 2.058 194 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 194 E C 1.824 178.379 176.600 -0.076 0.000 0.997 194 E CA 1.587 57.978 56.400 -0.016 0.000 0.801 194 E CB -0.141 29.559 29.700 0.000 0.000 0.746 194 E HN 0.530 nan 8.360 nan 0.000 0.450 195 L N 0.808 121.908 121.223 -0.206 0.000 2.017 195 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 195 L C 2.262 178.993 176.870 -0.231 0.000 1.073 195 L CA 2.298 56.845 54.840 -0.489 0.000 0.745 195 L CB -0.839 40.755 42.059 -0.775 0.000 0.894 195 L HN 0.148 nan 8.230 nan 0.000 0.432 196 A N -0.516 122.257 122.820 -0.079 0.000 1.908 196 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 196 A C 2.332 179.897 177.584 -0.032 0.000 1.181 196 A CA 2.141 54.161 52.037 -0.028 0.000 0.627 196 A CB -0.543 18.475 19.000 0.030 0.000 0.818 196 A HN 0.556 nan 8.150 nan 0.000 0.445 197 K N -1.074 119.311 120.400 -0.025 0.000 2.057 197 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 197 K C 2.123 178.710 176.600 -0.022 0.000 1.050 197 K CA 1.618 57.896 56.287 -0.015 0.000 0.935 197 K CB -0.387 32.110 32.500 -0.006 0.000 0.715 197 K HN 0.456 nan 8.250 nan 0.000 0.439 198 T N 1.164 115.695 114.554 -0.038 0.000 2.708 198 T HA -0.122 4.227 4.350 -0.000 0.000 0.266 198 T C 2.022 176.704 174.700 -0.031 0.000 1.037 198 T CA 1.237 63.322 62.100 -0.025 0.000 1.146 198 T CB -0.216 68.639 68.868 -0.021 0.000 0.865 198 T HN -0.059 nan 8.240 nan 0.000 0.435 199 V N 1.085 120.963 119.914 -0.061 0.000 2.343 199 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 199 V C 2.638 178.718 176.094 -0.023 0.000 1.051 199 V CA 1.630 63.903 62.300 -0.046 0.000 1.036 199 V CB -0.535 31.250 31.823 -0.065 0.000 0.654 199 V HN 0.329 nan 8.190 nan 0.000 0.451 200 R N -0.400 120.088 120.500 -0.020 0.000 2.096 200 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 200 R C 2.402 178.699 176.300 -0.005 0.000 1.127 200 R CA 1.774 57.868 56.100 -0.010 0.000 0.968 200 R CB -0.170 30.126 30.300 -0.006 0.000 0.861 200 R HN 0.670 nan 8.270 nan 0.000 0.440 201 E N -0.862 119.335 120.200 -0.005 0.000 2.106 201 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 201 E C 1.724 178.324 176.600 0.001 0.000 0.984 201 E CA 1.209 57.609 56.400 -0.000 0.000 0.806 201 E CB -0.148 29.553 29.700 0.002 0.000 0.750 201 E HN 0.463 nan 8.360 nan 0.000 0.458 202 G N 0.432 109.231 108.800 -0.000 0.000 2.509 202 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.218 202 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.218 202 G C 1.332 176.232 174.900 0.001 0.000 1.124 202 G CA 0.381 45.482 45.100 0.002 0.000 0.776 202 G HN 0.219 nan 8.290 nan 0.000 0.547 203 M N 0.277 119.876 119.600 -0.001 0.000 2.431 203 M HA 0.268 4.748 4.480 -0.000 0.000 0.237 203 M C 1.587 177.887 176.300 0.000 0.000 1.130 203 M CA 0.534 55.833 55.300 -0.001 0.000 1.002 203 M CB 0.723 33.321 32.600 -0.002 0.000 1.524 203 M HN 0.275 nan 8.290 nan 0.000 0.482 204 G N 1.326 110.126 108.800 0.001 0.000 2.136 204 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.242 204 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.242 204 G C -0.209 174.692 174.900 0.002 0.000 0.989 204 G CA -0.127 44.974 45.100 0.002 0.000 0.682 204 G HN 0.414 nan 8.290 nan 0.000 0.522 205 L N -0.491 120.732 121.223 0.001 0.000 2.286 205 L HA 0.613 4.953 4.340 -0.000 0.000 0.265 205 L C -2.045 174.826 176.870 0.002 0.000 1.012 205 L CA -2.801 52.040 54.840 0.002 0.000 0.818 205 L CB 1.595 43.654 42.059 0.001 0.000 1.337 205 L HN -0.181 nan 8.230 nan 0.000 0.438 206 P HA -0.001 nan 4.420 nan 0.000 0.266 206 P C -0.812 176.490 177.300 0.004 0.000 1.195 206 P CA -0.152 62.950 63.100 0.004 0.000 0.768 206 P CB 0.516 32.219 31.700 0.005 0.000 0.838 207 A N 2.379 125.202 122.820 0.004 0.000 3.063 207 A HA 0.403 4.723 4.320 -0.000 0.000 0.263 207 A C 0.573 178.160 177.584 0.005 0.000 1.736 207 A CA 0.239 52.277 52.037 0.003 0.000 1.408 207 A CB -1.264 17.739 19.000 0.004 0.000 1.108 207 A HN 0.572 nan 8.150 nan 0.000 0.621 208 T N -2.205 112.352 114.554 0.006 0.000 2.887 208 T HA 0.770 5.120 4.350 -0.000 0.000 0.292 208 T C -0.373 174.332 174.700 0.010 0.000 1.087 208 T CA -0.120 61.985 62.100 0.008 0.000 1.009 208 T CB 1.476 70.349 68.868 0.009 0.000 1.203 208 T HN 1.272 nan 8.240 nan 0.000 0.518 209 V N -1.186 118.736 119.914 0.014 0.000 3.114 209 V HA 0.758 4.878 4.120 -0.000 0.000 0.308 209 V C -1.081 175.024 176.094 0.018 0.000 1.168 209 V CA -1.441 60.869 62.300 0.017 0.000 1.015 209 V CB 1.509 33.347 31.823 0.026 0.000 1.050 209 V HN 1.045 nan 8.190 nan 0.000 0.433 210 L N 2.361 123.595 121.223 0.018 0.000 2.312 210 L HA 0.477 4.817 4.340 -0.000 0.000 0.281 210 L C 1.662 178.545 176.870 0.023 0.000 1.070 210 L CA -0.260 54.590 54.840 0.018 0.000 0.805 210 L CB 1.592 43.660 42.059 0.015 0.000 1.174 210 L HN 1.039 nan 8.230 nan 0.000 0.434 211 E N 1.125 121.338 120.200 0.023 0.000 2.409 211 E HA -0.146 4.203 4.350 -0.000 0.000 0.198 211 E C 0.305 176.923 176.600 0.030 0.000 1.024 211 E CA 0.812 57.227 56.400 0.026 0.000 0.861 211 E CB 0.050 29.766 29.700 0.026 0.000 0.788 211 E HN 0.583 nan 8.360 nan 0.000 0.521 212 N N 1.052 119.768 118.700 0.026 0.000 2.251 212 N HA 0.080 4.820 4.740 -0.000 0.000 0.217 212 N C -0.624 174.899 175.510 0.023 0.000 1.124 212 N CA 0.165 53.231 53.050 0.026 0.000 0.843 212 N CB 0.588 39.088 38.487 0.021 0.000 1.024 212 N HN 0.183 nan 8.380 nan 0.000 0.501 213 E N 1.133 121.348 120.200 0.025 0.000 2.191 213 E HA 0.387 4.737 4.350 -0.000 0.000 0.274 213 E C -2.440 174.177 176.600 0.029 0.000 0.948 213 E CA -2.067 54.345 56.400 0.020 0.000 0.802 213 E CB 1.619 31.330 29.700 0.018 0.000 1.137 213 E HN -0.051 nan 8.360 nan 0.000 0.397 214 P HA 0.074 nan 4.420 nan 0.000 0.265 214 P C 0.453 177.775 177.300 0.037 0.000 1.193 214 P CA 0.462 63.568 63.100 0.010 0.000 0.765 214 P CB 0.359 32.037 31.700 -0.036 0.000 0.823 215 I N -1.042 119.571 120.570 0.072 0.000 4.922 215 I HA 0.350 4.520 4.170 -0.000 0.000 0.331 215 I C -0.532 175.653 176.117 0.113 0.000 1.260 215 I CA 0.023 61.403 61.300 0.133 0.000 1.366 215 I CB 0.525 38.642 38.000 0.195 0.000 1.386 215 I HN 0.083 nan 8.210 nan 0.000 0.483 216 Y N 3.269 123.498 120.300 -0.118 0.000 2.332 216 Y HA 0.391 4.941 4.550 -0.000 0.000 0.325 216 Y C -0.206 175.592 175.900 -0.170 0.000 1.054 216 Y CA -0.961 56.946 58.100 -0.322 0.000 1.119 216 Y CB 0.983 39.268 38.460 -0.292 0.000 1.168 216 Y HN 0.174 nan 8.280 nan 0.000 0.439 217 E N 4.223 123.941 120.200 -0.803 0.000 2.403 217 E HA -0.260 4.090 4.350 -0.000 0.000 0.241 217 E C 1.164 177.409 176.600 -0.592 0.000 1.201 217 E CA 1.592 57.529 56.400 -0.772 0.000 0.721 217 E CB -1.392 27.602 29.700 -1.177 0.000 1.245 217 E HN 1.363 nan 8.360 nan 0.000 0.392 218 G N -1.243 107.323 108.800 -0.390 0.000 2.212 218 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.266 218 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.266 218 G C 0.140 174.848 174.900 -0.320 0.000 0.978 218 G CA 0.380 45.264 45.100 -0.360 0.000 0.632 218 G HN 0.244 nan 8.290 nan 0.000 0.537 219 F N 2.395 122.289 119.950 -0.095 0.000 2.412 219 F HA 0.544 5.071 4.527 -0.000 0.000 0.348 219 F C 1.471 177.271 175.800 -0.001 0.000 1.102 219 F CA 0.210 58.212 58.000 0.004 0.000 1.196 219 F CB 1.150 40.234 39.000 0.140 0.000 1.144 219 F HN 0.192 nan 8.300 nan 0.000 0.541 220 T N 0.634 115.307 114.554 0.197 0.000 2.847 220 T HA 0.221 4.571 4.350 -0.000 0.000 0.279 220 T C 1.011 175.757 174.700 0.076 0.000 0.984 220 T CA -0.806 61.357 62.100 0.105 0.000 0.988 220 T CB 0.969 69.881 68.868 0.072 0.000 1.040 220 T HN 0.558 nan 8.240 nan 0.000 0.528 221 L N 1.478 122.729 121.223 0.045 0.000 2.042 221 L HA 0.067 4.407 4.340 -0.000 0.000 0.210 221 L C 2.750 179.605 176.870 -0.026 0.000 1.076 221 L CA 2.408 57.252 54.840 0.006 0.000 0.749 221 L CB -1.549 40.523 42.059 0.021 0.000 0.893 221 L HN 0.933 nan 8.230 nan 0.000 0.432 222 A N -0.839 121.988 122.820 0.011 0.000 1.940 222 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 222 A C 2.157 179.751 177.584 0.016 0.000 1.176 222 A CA 1.915 53.965 52.037 0.021 0.000 0.631 222 A CB -0.599 18.429 19.000 0.047 0.000 0.814 222 A HN 0.640 nan 8.150 nan 0.000 0.446 223 E N -0.411 119.816 120.200 0.045 0.000 2.152 223 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 223 E C 1.829 178.364 176.600 -0.107 0.000 0.983 223 E CA 0.912 57.358 56.400 0.076 0.000 0.818 223 E CB -0.232 29.628 29.700 0.267 0.000 0.758 223 E HN 0.698 nan 8.360 nan 0.000 0.467 224 I N 1.064 121.483 120.570 -0.252 0.000 2.226 224 I HA -0.264 3.905 4.170 -0.000 0.000 0.245 224 I C 2.302 178.056 176.117 -0.604 0.000 1.100 224 I CA 1.025 61.892 61.300 -0.721 0.000 1.374 224 I CB -0.234 37.344 38.000 -0.703 0.000 1.057 224 I HN 0.111 nan 8.210 nan 0.000 0.413 225 I N 0.744 121.121 120.570 -0.321 0.000 2.163 225 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 225 I C 2.075 178.068 176.117 -0.206 0.000 1.085 225 I CA 1.456 62.585 61.300 -0.285 0.000 1.347 225 I CB -0.545 37.296 38.000 -0.265 0.000 1.044 225 I HN 0.242 nan 8.210 nan 0.000 0.408 226 D N 0.925 121.283 120.400 -0.070 0.000 2.178 226 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 226 D C 2.167 178.509 176.300 0.071 0.000 0.980 226 D CA 1.532 55.599 54.000 0.110 0.000 0.842 226 D CB -0.465 40.422 40.800 0.145 0.000 0.948 226 D HN 0.433 nan 8.370 nan 0.000 0.472 227 G N 0.810 109.525 108.800 -0.142 0.000 2.404 227 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.215 227 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.215 227 G C 1.773 176.535 174.900 -0.229 0.000 1.174 227 G CA 0.167 45.152 45.100 -0.191 0.000 0.780 227 G HN 0.247 nan 8.290 nan 0.000 0.537 228 L N -0.842 120.145 121.223 -0.393 0.000 2.141 228 L HA -0.036 4.304 4.340 -0.000 0.000 0.209 228 L C 2.600 179.485 176.870 0.025 0.000 1.094 228 L CA 0.977 55.724 54.840 -0.156 0.000 0.763 228 L CB -0.544 41.432 42.059 -0.137 0.000 0.908 228 L HN 0.266 nan 8.230 nan 0.000 0.437 229 Y N 1.471 121.711 120.300 -0.102 0.000 2.181 229 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 229 Y C 2.585 178.507 175.900 0.038 0.000 1.146 229 Y CA 1.506 59.592 58.100 -0.024 0.000 1.164 229 Y CB -0.093 38.375 38.460 0.014 0.000 0.982 229 Y HN 0.118 nan 8.280 nan 0.000 0.515 230 E N -0.381 119.787 120.200 -0.054 0.000 2.150 230 E HA -0.130 4.219 4.350 -0.000 0.000 0.193 230 E C 2.459 179.017 176.600 -0.070 0.000 0.985 230 E CA 1.270 57.601 56.400 -0.116 0.000 0.814 230 E CB -0.490 29.227 29.700 0.029 0.000 0.752 230 E HN 0.430 nan 8.360 nan 0.000 0.466 231 V N 1.297 121.216 119.914 0.009 0.000 2.379 231 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 231 V C 2.493 178.592 176.094 0.008 0.000 1.044 231 V CA 1.113 63.435 62.300 0.036 0.000 1.036 231 V CB -0.444 31.436 31.823 0.094 0.000 0.664 231 V HN 0.192 nan 8.190 nan 0.000 0.453 232 L N -0.699 120.526 121.223 0.004 0.000 2.083 232 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 232 L C 2.361 179.204 176.870 -0.045 0.000 1.083 232 L CA 1.371 56.222 54.840 0.018 0.000 0.752 232 L CB -0.456 41.646 42.059 0.072 0.000 0.899 232 L HN 0.311 nan 8.230 nan 0.000 0.433 233 L N -0.663 120.465 121.223 -0.157 0.000 2.141 233 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 233 L C 2.491 179.316 176.870 -0.076 0.000 1.094 233 L CA 1.162 55.903 54.840 -0.165 0.000 0.763 233 L CB -0.415 41.463 42.059 -0.301 0.000 0.908 233 L HN 0.319 nan 8.230 nan 0.000 0.437 234 E N -0.360 119.808 120.200 -0.053 0.000 2.047 234 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 234 E C 2.291 178.889 176.600 -0.003 0.000 0.987 234 E CA 1.221 57.610 56.400 -0.019 0.000 0.799 234 E CB -0.060 29.638 29.700 -0.003 0.000 0.752 234 E HN 0.244 nan 8.360 nan 0.000 0.449 235 V N 1.933 121.850 119.914 0.006 0.000 2.287 235 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 235 V C 2.444 178.549 176.094 0.018 0.000 1.053 235 V CA 2.057 64.368 62.300 0.020 0.000 1.027 235 V CB -0.495 31.349 31.823 0.036 0.000 0.646 235 V HN 0.239 nan 8.190 nan 0.000 0.447 236 K N 0.409 120.816 120.400 0.012 0.000 2.032 236 K HA -0.275 4.045 4.320 -0.000 0.000 0.209 236 K C 2.320 178.926 176.600 0.010 0.000 1.048 236 K CA 2.135 58.431 56.287 0.013 0.000 0.927 236 K CB -0.215 32.290 32.500 0.009 0.000 0.712 236 K HN 0.404 nan 8.250 nan 0.000 0.441 237 K N 0.118 120.519 120.400 0.002 0.000 2.057 237 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 237 K C 1.935 178.541 176.600 0.010 0.000 1.050 237 K CA 1.123 57.413 56.287 0.005 0.000 0.935 237 K CB 0.054 32.553 32.500 -0.001 0.000 0.715 237 K HN 0.068 nan 8.250 nan 0.000 0.439 238 L N -0.235 120.995 121.223 0.012 0.000 2.270 238 L HA 0.148 4.488 4.340 -0.000 0.000 0.210 238 L C 1.488 178.369 176.870 0.019 0.000 1.104 238 L CA 1.540 56.390 54.840 0.016 0.000 0.804 238 L CB -0.312 41.757 42.059 0.017 0.000 0.937 238 L HN 0.522 nan 8.230 nan 0.000 0.450 239 G N 0.260 109.072 108.800 0.020 0.000 2.143 239 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.248 239 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.248 239 G C 0.398 175.312 174.900 0.023 0.000 0.991 239 G CA 0.599 45.712 45.100 0.022 0.000 0.689 239 G HN 0.588 nan 8.290 nan 0.000 0.522 240 R N -2.031 118.484 120.500 0.024 0.000 2.764 240 R HA 0.682 5.022 4.340 -0.000 0.000 0.276 240 R C -0.515 175.800 176.300 0.025 0.000 1.021 240 R CA -1.338 54.776 56.100 0.025 0.000 0.870 240 R CB 0.466 30.780 30.300 0.024 0.000 1.293 240 R HN 0.169 nan 8.270 nan 0.000 0.469 241 L N 1.680 122.918 121.223 0.026 0.000 2.426 241 L HA 0.275 4.615 4.340 -0.000 0.000 0.271 241 L C -1.323 175.561 176.870 0.024 0.000 1.169 241 L CA -1.765 53.090 54.840 0.025 0.000 0.836 241 L CB 0.752 42.826 42.059 0.025 0.000 1.112 241 L HN 0.614 nan 8.230 nan 0.000 0.465 242 P HA -0.003 nan 4.420 nan 0.000 0.253 242 P C -0.295 177.015 177.300 0.017 0.000 1.281 242 P CA 0.448 63.559 63.100 0.019 0.000 0.792 242 P CB 0.026 31.737 31.700 0.018 0.000 1.193 243 V N -4.585 115.340 119.914 0.018 0.000 3.102 243 V HA 0.475 4.595 4.120 -0.000 0.000 0.312 243 V C 0.031 176.139 176.094 0.023 0.000 1.135 243 V CA -1.358 60.950 62.300 0.013 0.000 1.022 243 V CB 1.786 33.613 31.823 0.007 0.000 1.056 243 V HN -0.331 nan 8.190 nan 0.000 0.436 244 V N 2.546 122.470 119.914 0.016 0.000 2.694 244 V HA 0.112 4.232 4.120 -0.000 0.000 0.306 244 V C 0.493 176.642 176.094 0.091 0.000 1.054 244 V CA 0.711 63.039 62.300 0.047 0.000 1.161 244 V CB 0.364 32.182 31.823 -0.008 0.000 0.916 244 V HN 1.065 nan 8.190 nan 0.000 0.490 245 N N 3.498 122.312 118.700 0.190 0.000 2.540 245 N HA 0.424 5.164 4.740 -0.000 0.000 0.275 245 N C -1.490 174.258 175.510 0.396 0.000 1.053 245 N CA -0.557 52.621 53.050 0.214 0.000 0.876 245 N CB 0.693 39.245 38.487 0.109 0.000 1.284 245 N HN 0.399 nan 8.380 nan 0.000 0.518 246 F N 1.707 121.711 119.950 0.090 0.000 2.432 246 F HA 0.611 5.138 4.527 -0.000 0.000 0.329 246 F C 0.803 176.678 175.800 0.126 0.000 1.076 246 F CA -0.965 57.117 58.000 0.137 0.000 1.018 246 F CB 1.612 40.812 39.000 0.333 0.000 1.201 246 F HN 0.370 nan 8.300 nan 0.000 0.489 247 A N 1.424 124.374 122.820 0.216 0.000 2.304 247 A HA 0.887 5.207 4.320 -0.000 0.000 0.301 247 A C -0.728 176.978 177.584 0.204 0.000 1.132 247 A CA 0.056 52.175 52.037 0.136 0.000 0.819 247 A CB 0.529 19.551 19.000 0.037 0.000 1.094 247 A HN 1.047 nan 8.150 nan 0.000 0.492 248 A N 0.179 123.074 122.820 0.126 0.000 2.609 248 A HA 0.867 5.186 4.320 -0.000 0.000 0.291 248 A C 0.175 177.797 177.584 0.063 0.000 1.096 248 A CA -0.026 52.082 52.037 0.118 0.000 0.684 248 A CB 0.752 19.755 19.000 0.004 0.000 1.282 248 A HN 2.819 nan 8.150 nan 0.000 0.412 249 G N -0.890 107.949 108.800 0.065 0.000 3.450 249 G HA2 0.479 4.439 3.960 -0.000 0.000 0.668 249 G HA3 0.479 4.439 3.960 -0.000 0.000 0.668 249 G C 1.335 176.264 174.900 0.048 0.000 0.941 249 G CA 1.076 46.205 45.100 0.047 0.000 0.766 249 G HN 2.941 nan 8.290 nan 0.000 0.451 250 G N -0.426 108.400 108.800 0.043 0.000 2.213 250 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.226 250 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.226 250 G C 0.647 175.563 174.900 0.027 0.000 0.992 250 G CA 0.316 45.436 45.100 0.033 0.000 0.632 250 G HN 1.998 nan 8.290 nan 0.000 0.511 251 V N 1.753 121.687 119.914 0.034 0.000 2.409 251 V HA 0.469 4.589 4.120 -0.000 0.000 0.270 251 V C 1.345 177.448 176.094 0.015 0.000 1.019 251 V CA 1.365 63.678 62.300 0.022 0.000 1.066 251 V CB 0.689 32.528 31.823 0.026 0.000 1.021 251 V HN 0.982 nan 8.190 nan 0.000 0.476 252 A N 4.238 127.061 122.820 0.006 0.000 2.211 252 A HA 0.379 4.699 4.320 -0.000 0.000 0.208 252 A C 1.010 178.588 177.584 -0.009 0.000 1.250 252 A CA 0.696 52.733 52.037 -0.000 0.000 0.935 252 A CB 0.455 19.457 19.000 0.004 0.000 0.982 252 A HN 0.739 nan 8.150 nan 0.000 0.490 253 T N -4.915 109.635 114.554 -0.008 0.000 2.916 253 T HA 0.554 4.904 4.350 -0.000 0.000 0.292 253 T C -2.619 172.076 174.700 -0.009 0.000 1.064 253 T CA -1.643 60.451 62.100 -0.010 0.000 1.011 253 T CB 1.817 70.682 68.868 -0.005 0.000 1.152 253 T HN -0.173 nan 8.240 nan 0.000 0.510 254 P HA 0.009 nan 4.420 nan 0.000 0.216 254 P C 1.598 178.899 177.300 0.003 0.000 1.150 254 P CA 1.436 64.534 63.100 -0.003 0.000 0.837 254 P CB -0.208 31.493 31.700 0.001 0.000 0.786 255 A N -0.256 122.566 122.820 0.003 0.000 1.930 255 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 255 A C 1.957 179.543 177.584 0.002 0.000 1.175 255 A CA 1.842 53.883 52.037 0.007 0.000 0.627 255 A CB -1.283 17.721 19.000 0.006 0.000 0.815 255 A HN 0.085 nan 8.150 nan 0.000 0.443 256 D N 0.340 120.738 120.400 -0.003 0.000 2.097 256 D HA -0.089 4.551 4.640 -0.000 0.000 0.195 256 D C 2.279 178.568 176.300 -0.018 0.000 0.989 256 D CA 1.606 55.602 54.000 -0.007 0.000 0.827 256 D CB -0.517 40.280 40.800 -0.004 0.000 0.966 256 D HN 0.410 nan 8.370 nan 0.000 0.456 257 A N 1.227 124.034 122.820 -0.022 0.000 1.883 257 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 257 A C 2.346 179.899 177.584 -0.052 0.000 1.186 257 A CA 2.561 54.571 52.037 -0.045 0.000 0.624 257 A CB -0.856 18.117 19.000 -0.045 0.000 0.822 257 A HN 0.248 nan 8.150 nan 0.000 0.444 258 A N -0.781 122.034 122.820 -0.007 0.000 1.972 258 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 258 A C 2.118 179.702 177.584 0.000 0.000 1.169 258 A CA 1.730 53.790 52.037 0.039 0.000 0.635 258 A CB -0.562 18.487 19.000 0.082 0.000 0.810 258 A HN 0.698 nan 8.150 nan 0.000 0.446 259 L N -1.054 120.161 121.223 -0.013 0.000 2.017 259 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 259 L C 2.264 179.097 176.870 -0.061 0.000 1.073 259 L CA 2.006 56.834 54.840 -0.021 0.000 0.745 259 L CB -0.516 41.535 42.059 -0.013 0.000 0.894 259 L HN 0.272 nan 8.230 nan 0.000 0.432 260 M N -1.218 118.334 119.600 -0.079 0.000 2.159 260 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 260 M C 2.148 178.335 176.300 -0.188 0.000 1.063 260 M CA 1.531 56.769 55.300 -0.103 0.000 1.110 260 M CB -1.162 31.384 32.600 -0.088 0.000 1.374 260 M HN 0.278 nan 8.290 nan 0.000 0.411 261 M N -0.145 119.281 119.600 -0.290 0.000 2.175 261 M HA -0.151 4.329 4.480 -0.000 0.000 0.264 261 M C 1.995 177.953 176.300 -0.571 0.000 1.063 261 M CA 1.443 56.397 55.300 -0.576 0.000 1.119 261 M CB -1.405 30.627 32.600 -0.947 0.000 1.377 261 M HN 0.388 nan 8.290 nan 0.000 0.415 262 Q N -0.083 119.535 119.800 -0.303 0.000 2.224 262 Q HA -0.036 4.304 4.340 -0.000 0.000 0.203 262 Q C 1.935 177.887 176.000 -0.080 0.000 0.970 262 Q CA 0.880 56.623 55.803 -0.100 0.000 0.865 262 Q CB -0.132 28.623 28.738 0.029 0.000 0.922 262 Q HN 0.513 nan 8.270 nan 0.000 0.445 263 L N -0.859 120.306 121.223 -0.098 0.000 2.599 263 L HA 0.071 4.411 4.340 -0.000 0.000 0.230 263 L C 1.145 177.975 176.870 -0.066 0.000 1.141 263 L CA 0.583 55.387 54.840 -0.061 0.000 0.877 263 L CB 0.097 42.128 42.059 -0.047 0.000 1.009 263 L HN 0.408 nan 8.230 nan 0.000 0.447 264 G N -1.308 107.425 108.800 -0.112 0.000 2.192 264 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.193 264 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.193 264 G C 0.286 175.123 174.900 -0.105 0.000 0.999 264 G CA -0.024 45.021 45.100 -0.091 0.000 0.659 264 G HN 0.232 nan 8.290 nan 0.000 0.503 265 S N 0.786 116.397 115.700 -0.148 0.000 2.572 265 S HA 0.347 4.817 4.470 -0.000 0.000 0.279 265 S C 0.881 175.351 174.600 -0.217 0.000 1.341 265 S CA 0.090 58.201 58.200 -0.148 0.000 1.043 265 S CB 1.020 64.116 63.200 -0.174 0.000 0.887 265 S HN 0.262 nan 8.310 nan 0.000 0.516 266 D N 0.812 121.101 120.400 -0.185 0.000 2.333 266 D HA 0.247 4.887 4.640 -0.000 0.000 0.208 266 D C 0.971 176.887 176.300 -0.640 0.000 0.984 266 D CA 0.615 54.485 54.000 -0.217 0.000 0.873 266 D CB 0.266 41.093 40.800 0.044 0.000 0.935 266 D HN 0.662 nan 8.370 nan 0.000 0.521 267 G N -0.588 107.536 108.800 -1.128 0.000 2.340 267 G HA2 0.437 4.397 3.960 -0.000 0.000 0.299 267 G HA3 0.437 4.397 3.960 -0.000 0.000 0.299 267 G C -1.652 172.576 174.900 -1.119 0.000 1.291 267 G CA -0.178 43.958 45.100 -1.607 0.000 0.841 267 G HN 0.154 nan 8.290 nan 0.000 0.500 268 V N -2.833 116.678 119.914 -0.672 0.000 3.007 268 V HA 0.908 5.028 4.120 -0.000 0.000 0.311 268 V C -1.289 174.856 176.094 0.085 0.000 1.120 268 V CA -1.291 60.940 62.300 -0.114 0.000 0.980 268 V CB 1.830 33.594 31.823 -0.098 0.000 1.033 268 V HN 0.715 nan 8.190 nan 0.000 0.429 269 F N 1.699 121.728 119.950 0.132 0.000 2.443 269 F HA 0.833 5.360 4.527 -0.000 0.000 0.335 269 F C 0.058 175.898 175.800 0.066 0.000 1.104 269 F CA -0.592 57.485 58.000 0.129 0.000 1.013 269 F CB 2.245 41.316 39.000 0.119 0.000 1.136 269 F HN 0.437 nan 8.300 nan 0.000 0.470 270 V N 2.878 122.920 119.914 0.213 0.000 2.577 270 V HA 0.576 4.696 4.120 -0.000 0.000 0.303 270 V C 0.171 176.356 176.094 0.150 0.000 1.042 270 V CA -0.345 62.035 62.300 0.133 0.000 0.872 270 V CB 1.220 33.074 31.823 0.050 0.000 0.998 270 V HN 0.944 nan 8.190 nan 0.000 0.423 271 G N 2.190 111.071 108.800 0.136 0.000 2.613 271 G HA2 0.058 4.018 3.960 -0.000 0.000 0.218 271 G HA3 0.058 4.018 3.960 -0.000 0.000 0.218 271 G C 1.313 176.299 174.900 0.143 0.000 1.508 271 G CA 1.002 46.191 45.100 0.149 0.000 0.788 271 G HN 0.584 nan 8.290 nan 0.000 0.603 272 S N 1.207 116.968 115.700 0.102 0.000 2.371 272 S HA 0.003 4.473 4.470 -0.000 0.000 0.224 272 S C 2.471 177.107 174.600 0.061 0.000 1.029 272 S CA 1.179 59.433 58.200 0.090 0.000 0.978 272 S CB -0.674 62.564 63.200 0.063 0.000 0.833 272 S HN 0.544 nan 8.310 nan 0.000 0.466 273 G N 1.857 110.678 108.800 0.035 0.000 2.550 273 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.222 273 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.222 273 G C 1.260 176.132 174.900 -0.046 0.000 1.113 273 G CA 1.044 46.144 45.100 0.001 0.000 0.748 273 G HN 0.492 nan 8.290 nan 0.000 0.585 274 I N -1.130 119.380 120.570 -0.099 0.000 2.368 274 I HA 0.116 4.285 4.170 -0.000 0.000 0.238 274 I C 2.127 178.046 176.117 -0.330 0.000 1.076 274 I CA 0.448 61.577 61.300 -0.286 0.000 1.397 274 I CB -0.169 37.520 38.000 -0.518 0.000 1.141 274 I HN 0.035 nan 8.210 nan 0.000 0.430 275 F N 1.246 121.208 119.950 0.021 0.000 2.661 275 F HA 0.003 4.530 4.527 -0.000 0.000 0.298 275 F C 1.868 177.677 175.800 0.015 0.000 1.137 275 F CA 0.853 58.863 58.000 0.017 0.000 1.454 275 F CB -0.397 38.613 39.000 0.017 0.000 1.103 275 F HN -0.086 nan 8.300 nan 0.000 0.577 276 K N 0.252 120.732 120.400 0.133 0.000 2.410 276 K HA 0.135 4.455 4.320 -0.000 0.000 0.200 276 K C 0.727 177.355 176.600 0.046 0.000 1.023 276 K CA 0.121 56.461 56.287 0.089 0.000 1.149 276 K CB 0.093 32.638 32.500 0.074 0.000 0.859 276 K HN 0.227 nan 8.250 nan 0.000 0.514 277 S N -0.585 115.129 115.700 0.024 0.000 2.767 277 S HA 0.173 4.642 4.470 -0.000 0.000 0.300 277 S C 1.157 175.763 174.600 0.010 0.000 1.123 277 S CA -0.808 57.394 58.200 0.003 0.000 0.992 277 S CB 2.068 65.252 63.200 -0.026 0.000 1.138 277 S HN 0.223 nan 8.310 nan 0.000 0.550 278 E N 0.824 121.027 120.200 0.004 0.000 2.028 278 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 278 E C -0.237 176.368 176.600 0.008 0.000 0.988 278 E CA 1.012 57.417 56.400 0.009 0.000 0.799 278 E CB -0.052 29.651 29.700 0.005 0.000 0.755 278 E HN 0.658 nan 8.360 nan 0.000 0.447 279 N N 0.974 119.669 118.700 -0.008 0.000 2.898 279 N HA 0.151 4.891 4.740 -0.000 0.000 0.245 279 N C -2.296 173.188 175.510 -0.044 0.000 1.185 279 N CA -1.246 51.797 53.050 -0.012 0.000 0.879 279 N CB 1.498 39.979 38.487 -0.011 0.000 1.157 279 N HN 0.084 nan 8.380 nan 0.000 0.503 280 P HA -0.197 nan 4.420 nan 0.000 0.214 280 P C 1.781 178.974 177.300 -0.177 0.000 1.169 280 P CA 0.711 63.704 63.100 -0.179 0.000 0.908 280 P CB 0.451 32.094 31.700 -0.094 0.000 0.791 281 L N 0.162 121.345 121.223 -0.067 0.000 1.989 281 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 281 L C 2.307 179.150 176.870 -0.045 0.000 1.071 281 L CA 2.023 56.839 54.840 -0.039 0.000 0.749 281 L CB -1.543 40.521 42.059 0.009 0.000 0.890 281 L HN -0.028 nan 8.230 nan 0.000 0.431 282 E N -0.810 119.370 120.200 -0.034 0.000 2.077 282 E HA -0.319 4.031 4.350 -0.000 0.000 0.193 282 E C 2.357 178.933 176.600 -0.039 0.000 0.989 282 E CA 1.220 57.604 56.400 -0.027 0.000 0.800 282 E CB -0.133 29.556 29.700 -0.018 0.000 0.746 282 E HN 0.427 nan 8.360 nan 0.000 0.452 283 R N 0.653 121.117 120.500 -0.061 0.000 2.081 283 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 283 R C 2.075 178.326 176.300 -0.082 0.000 1.131 283 R CA 1.801 57.859 56.100 -0.070 0.000 0.960 283 R CB -0.724 29.521 30.300 -0.092 0.000 0.856 283 R HN 0.205 nan 8.270 nan 0.000 0.436 284 A N 0.669 123.418 122.820 -0.118 0.000 1.877 284 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 284 A C 2.218 179.776 177.584 -0.044 0.000 1.186 284 A CA 1.773 53.744 52.037 -0.110 0.000 0.620 284 A CB -0.644 18.264 19.000 -0.153 0.000 0.822 284 A HN 0.384 nan 8.150 nan 0.000 0.443 285 R N 0.334 120.817 120.500 -0.028 0.000 2.091 285 R HA -0.053 4.287 4.340 -0.000 0.000 0.238 285 R C 2.105 178.411 176.300 0.010 0.000 1.136 285 R CA 2.106 58.207 56.100 0.001 0.000 0.959 285 R CB -0.970 29.330 30.300 -0.001 0.000 0.856 285 R HN 0.383 nan 8.270 nan 0.000 0.437 286 A N 0.534 123.351 122.820 -0.005 0.000 1.902 286 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 286 A C 2.355 179.943 177.584 0.007 0.000 1.181 286 A CA 1.749 53.786 52.037 0.001 0.000 0.623 286 A CB -0.621 18.374 19.000 -0.009 0.000 0.818 286 A HN 0.397 nan 8.150 nan 0.000 0.443 287 I N -0.598 119.967 120.570 -0.008 0.000 2.315 287 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 287 I C 2.299 178.415 176.117 -0.001 0.000 1.117 287 I CA 0.838 62.130 61.300 -0.012 0.000 1.404 287 I CB -0.233 37.748 38.000 -0.032 0.000 1.071 287 I HN 0.153 nan 8.210 nan 0.000 0.419 288 V N 0.802 120.732 119.914 0.027 0.000 2.307 288 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 288 V C 2.351 178.555 176.094 0.183 0.000 1.045 288 V CA 1.869 64.222 62.300 0.088 0.000 1.024 288 V CB -0.553 31.353 31.823 0.138 0.000 0.651 288 V HN 0.431 nan 8.190 nan 0.000 0.449 289 E N 0.213 120.496 120.200 0.137 0.000 2.110 289 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 289 E C 2.288 178.959 176.600 0.118 0.000 0.988 289 E CA 1.286 57.770 56.400 0.140 0.000 0.804 289 E CB -0.304 29.436 29.700 0.066 0.000 0.745 289 E HN 0.598 nan 8.360 nan 0.000 0.458 290 A N 0.834 123.695 122.820 0.069 0.000 1.969 290 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 290 A C 2.305 179.934 177.584 0.075 0.000 1.169 290 A CA 1.543 53.615 52.037 0.058 0.000 0.635 290 A CB -0.568 18.451 19.000 0.032 0.000 0.810 290 A HN 0.142 nan 8.150 nan 0.000 0.445 291 T N -1.538 113.028 114.554 0.019 0.000 2.904 291 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 291 T C 1.550 176.237 174.700 -0.021 0.000 1.059 291 T CA 1.420 63.483 62.100 -0.063 0.000 1.137 291 T CB -0.347 68.377 68.868 -0.240 0.000 0.879 291 T HN 0.565 nan 8.240 nan 0.000 0.467 292 Y N 1.522 121.865 120.300 0.072 0.000 2.475 292 Y HA 0.191 4.741 4.550 -0.000 0.000 0.289 292 Y C 1.604 177.504 175.900 0.000 0.000 1.121 292 Y CA 0.319 58.447 58.100 0.047 0.000 1.257 292 Y CB 0.158 38.617 38.460 -0.003 0.000 1.026 292 Y HN 0.173 nan 8.280 nan 0.000 0.555 293 N N -0.284 118.491 118.700 0.126 0.000 2.541 293 N HA 0.020 4.760 4.740 -0.000 0.000 0.297 293 N C 0.481 175.957 175.510 -0.057 0.000 1.503 293 N CA -0.061 52.975 53.050 -0.024 0.000 0.919 293 N CB -0.092 38.396 38.487 0.002 0.000 1.305 293 N HN 0.476 nan 8.380 nan 0.000 0.501 294 Y N 0.996 121.294 120.300 -0.003 0.000 2.465 294 Y HA -0.088 4.462 4.550 -0.000 0.000 0.289 294 Y C 1.250 177.144 175.900 -0.010 0.000 1.150 294 Y CA 0.775 58.865 58.100 -0.017 0.000 1.293 294 Y CB -0.355 38.083 38.460 -0.037 0.000 0.977 294 Y HN -0.021 nan 8.280 nan 0.000 0.556 295 D N -0.588 119.562 120.400 -0.416 0.000 2.368 295 D HA 0.048 4.688 4.640 -0.000 0.000 0.218 295 D C -0.320 175.899 176.300 -0.134 0.000 1.112 295 D CA -0.017 53.833 54.000 -0.251 0.000 0.834 295 D CB -0.014 40.545 40.800 -0.403 0.000 0.953 295 D HN 0.198 nan 8.370 nan 0.000 0.505 296 K N 1.418 121.760 120.400 -0.097 0.000 2.540 296 K HA 0.282 4.602 4.320 -0.000 0.000 0.218 296 K C -2.087 174.498 176.600 -0.024 0.000 1.017 296 K CA -1.881 54.372 56.287 -0.057 0.000 1.029 296 K CB 2.090 34.553 32.500 -0.061 0.000 1.348 296 K HN -0.158 nan 8.250 nan 0.000 0.508 297 P HA -0.197 nan 4.420 nan 0.000 0.217 297 P C 0.728 178.025 177.300 -0.004 0.000 1.151 297 P CA 1.256 64.354 63.100 -0.003 0.000 0.849 297 P CB 0.427 32.126 31.700 -0.002 0.000 0.787 298 D N -0.851 119.543 120.400 -0.009 0.000 2.117 298 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 298 D C 1.998 178.295 176.300 -0.006 0.000 0.987 298 D CA 1.103 55.098 54.000 -0.008 0.000 0.829 298 D CB -0.350 40.443 40.800 -0.011 0.000 0.961 298 D HN 0.227 nan 8.370 nan 0.000 0.460 299 I N 0.756 121.322 120.570 -0.008 0.000 2.233 299 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 299 I C 2.519 178.638 176.117 0.004 0.000 1.093 299 I CA 0.504 61.802 61.300 -0.004 0.000 1.380 299 I CB -0.174 37.823 38.000 -0.005 0.000 1.067 299 I HN -0.139 nan 8.210 nan 0.000 0.413 300 V N 1.277 121.195 119.914 0.007 0.000 2.332 300 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 300 V C 2.727 178.825 176.094 0.007 0.000 1.055 300 V CA 2.052 64.359 62.300 0.012 0.000 1.038 300 V CB -1.113 30.721 31.823 0.018 0.000 0.651 300 V HN 0.493 nan 8.190 nan 0.000 0.450 301 A N -0.006 122.817 122.820 0.004 0.000 1.873 301 A HA -0.229 4.091 4.320 -0.000 0.000 0.215 301 A C 2.220 179.804 177.584 0.000 0.000 1.186 301 A CA 1.927 53.965 52.037 0.002 0.000 0.616 301 A CB -0.508 18.492 19.000 0.000 0.000 0.823 301 A HN 0.533 nan 8.150 nan 0.000 0.442 302 E N 0.254 120.454 120.200 -0.001 0.000 2.077 302 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 302 E C 1.892 178.491 176.600 -0.001 0.000 0.989 302 E CA 1.934 58.333 56.400 -0.002 0.000 0.800 302 E CB -0.486 29.212 29.700 -0.003 0.000 0.746 302 E HN 0.552 nan 8.360 nan 0.000 0.452 303 V N -1.714 118.201 119.914 0.001 0.000 2.970 303 V HA -0.010 4.110 4.120 -0.000 0.000 0.260 303 V C 1.814 177.907 176.094 -0.001 0.000 1.100 303 V CA 1.699 63.999 62.300 0.001 0.000 1.122 303 V CB -0.189 31.637 31.823 0.005 0.000 0.721 303 V HN 0.120 nan 8.190 nan 0.000 0.483 304 S N -0.660 115.039 115.700 -0.001 0.000 2.528 304 S HA 0.138 4.608 4.470 -0.000 0.000 0.219 304 S C 0.986 175.584 174.600 -0.003 0.000 0.985 304 S CA 0.082 58.281 58.200 -0.002 0.000 0.914 304 S CB -0.224 62.975 63.200 -0.001 0.000 0.776 304 S HN 0.692 nan 8.310 nan 0.000 0.526 305 K N 2.192 122.591 120.400 -0.002 0.000 2.416 305 K HA 0.058 4.378 4.320 -0.000 0.000 0.283 305 K C -0.313 176.285 176.600 -0.003 0.000 1.037 305 K CA 0.208 56.493 56.287 -0.003 0.000 0.995 305 K CB -0.136 32.363 32.500 -0.002 0.000 0.938 305 K HN 0.186 nan 8.250 nan 0.000 0.475 306 N N 2.434 121.132 118.700 -0.003 0.000 2.721 306 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 306 N C 0.102 175.610 175.510 -0.004 0.000 1.072 306 N CA 0.141 53.189 53.050 -0.003 0.000 0.710 306 N CB -0.590 37.895 38.487 -0.002 0.000 0.993 306 N HN 0.433 nan 8.380 nan 0.000 0.547 307 L N -0.223 120.997 121.223 -0.006 0.000 2.395 307 L HA 0.186 4.526 4.340 -0.000 0.000 0.218 307 L C 1.450 178.315 176.870 -0.009 0.000 1.130 307 L CA 1.976 56.811 54.840 -0.009 0.000 0.826 307 L CB -0.615 41.438 42.059 -0.011 0.000 0.941 307 L HN 0.497 nan 8.230 nan 0.000 0.451 308 G N -0.412 108.385 108.800 -0.005 0.000 2.728 308 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.294 308 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.294 308 G C -0.478 174.420 174.900 -0.004 0.000 1.342 308 G CA -0.227 44.871 45.100 -0.004 0.000 0.866 308 G HN 0.284 nan 8.290 nan 0.000 0.534 309 E N 0.091 120.291 120.200 -0.001 0.000 2.414 309 E HA 0.531 4.881 4.350 -0.000 0.000 0.263 309 E C 0.772 177.371 176.600 -0.002 0.000 1.000 309 E CA 0.980 57.380 56.400 0.001 0.000 0.914 309 E CB 0.605 30.308 29.700 0.004 0.000 0.948 309 E HN 1.389 nan 8.360 nan 0.000 0.444 310 A N 4.467 127.286 122.820 -0.001 0.000 2.269 310 A HA 0.572 4.892 4.320 -0.000 0.000 0.327 310 A C -0.057 177.529 177.584 0.003 0.000 1.112 310 A CA -0.693 51.342 52.037 -0.003 0.000 0.865 310 A CB 0.526 19.524 19.000 -0.004 0.000 1.227 310 A HN 0.856 nan 8.150 nan 0.000 0.498 311 M N 0.413 120.016 119.600 0.005 0.000 2.250 311 M HA 0.178 4.658 4.480 -0.000 0.000 0.337 311 M C 0.666 176.973 176.300 0.012 0.000 1.161 311 M CA 0.310 55.617 55.300 0.013 0.000 1.088 311 M CB 0.294 32.905 32.600 0.018 0.000 1.639 311 M HN 0.825 nan 8.290 nan 0.000 0.447 312 K N 3.447 123.855 120.400 0.014 0.000 1.968 312 K HA 0.190 4.510 4.320 -0.000 0.000 0.215 312 K C 0.822 177.429 176.600 0.012 0.000 1.040 312 K CA 1.618 57.912 56.287 0.012 0.000 0.959 312 K CB -0.582 31.925 32.500 0.012 0.000 0.740 312 K HN 1.117 nan 8.250 nan 0.000 0.443 313 G N 0.000 108.808 108.800 0.014 0.000 5.446 313 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 313 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 313 G CA 0.000 45.108 45.100 0.014 0.000 0.502 313 G HN 0.000 nan 8.290 nan 0.000 0.925