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 3mr5_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMATGQDRVV ALVDMDCFFV QVEQRQNPHL RNKPCAVVQY KSWKGGGIIA DATA SEQUENCE VSYEARAFGV TRSMWADDAK KLCPDLLLAQ VRESRGKANL TKYREASVEV DATA SEQUENCE MEIMSRFAVI ERASIDEAYV DLTSAVQERL QKLQGQPISA DLLPSTYIEG DATA SEQUENCE LPQGPTXXXE TVQKEGMRKQ GLFQWLDSLQ IDNLTSPDLQ LTVGAVIVEE DATA SEQUENCE MRAAIERETG FQCSAGISHN KVLAKLACGL NKPNRQTLVS HGSVPQLFSQ DATA SEQUENCE MPIRKIRSLG GKLGASVIEI LGIEYMGELT QFTESQLQSH FGEKNGSWLY DATA SEQUENCE AMCRGIEHDP VKPRQLPKTI GCSKNFPGKT ALATREQVQW WLLQLAQELE DATA SEQUENCE ERLTKDRNDN DRVATQLVVS IRVQGDKRLS SLRRCCALTR YDAHKMSHDA DATA SEQUENCE FTVIKNCNTS GIQTEWSPPL TMLFLCATKF SAS 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.275 175.328 -0.088 0.000 0.993 0 H CA 0.000 55.996 56.048 -0.087 0.000 1.023 0 H CB 0.000 29.689 29.762 -0.122 0.000 1.292 1 M N 0.509 120.138 119.600 0.047 0.000 2.159 1 M HA -0.078 4.401 4.480 -0.002 0.000 0.263 1 M C 2.466 178.815 176.300 0.082 0.000 1.063 1 M CA 1.719 57.064 55.300 0.075 0.000 1.110 1 M CB 0.007 32.617 32.600 0.017 0.000 1.374 1 M HN 0.316 nan 8.290 nan 0.000 0.411 2 A N 0.061 122.900 122.820 0.032 0.000 1.948 2 A HA -0.194 4.125 4.320 -0.002 0.000 0.220 2 A C 1.951 179.546 177.584 0.018 0.000 1.177 2 A CA 2.353 54.411 52.037 0.034 0.000 0.636 2 A CB -1.112 17.895 19.000 0.012 0.000 0.815 2 A HN 0.624 nan 8.150 nan 0.000 0.449 3 T N -4.479 110.042 114.554 -0.055 0.000 3.105 3 T HA 0.440 4.789 4.350 -0.002 0.000 0.253 3 T C 1.142 175.660 174.700 -0.304 0.000 1.047 3 T CA 0.880 62.859 62.100 -0.202 0.000 0.944 3 T CB 0.042 68.693 68.868 -0.363 0.000 1.016 3 T HN 1.730 nan 8.240 nan 0.000 0.544 4 G N 1.993 110.723 108.800 -0.116 0.000 2.221 4 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.265 4 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.265 4 G C 0.213 174.972 174.900 -0.235 0.000 1.041 4 G CA 0.287 45.327 45.100 -0.099 0.000 0.807 4 G HN 0.623 nan 8.290 nan 0.000 0.502 5 Q N -0.229 119.349 119.800 -0.370 0.000 2.157 5 Q HA 0.139 4.478 4.340 -0.002 0.000 0.229 5 Q C 1.450 177.246 176.000 -0.341 0.000 0.827 5 Q CA 0.274 55.588 55.803 -0.816 0.000 1.055 5 Q CB 0.403 28.605 28.738 -0.894 0.000 1.157 5 Q HN 0.688 nan 8.270 nan 0.000 0.482 6 D N 0.111 120.478 120.400 -0.055 0.000 2.277 6 D HA -0.071 4.568 4.640 -0.002 0.000 0.208 6 D C 0.505 176.873 176.300 0.113 0.000 0.962 6 D CA 0.582 54.626 54.000 0.074 0.000 0.865 6 D CB 0.371 41.227 40.800 0.093 0.000 0.939 6 D HN 0.111 nan 8.370 nan 0.000 0.510 7 R N -0.404 120.191 120.500 0.158 0.000 2.888 7 R HA 0.660 4.999 4.340 -0.002 0.000 0.266 7 R C -1.164 175.282 176.300 0.244 0.000 1.020 7 R CA -0.987 55.218 56.100 0.175 0.000 0.963 7 R CB 2.772 33.157 30.300 0.142 0.000 1.197 7 R HN -0.194 nan 8.270 nan 0.000 0.481 8 V N 2.161 122.162 119.914 0.146 0.000 2.350 8 V HA 0.380 4.499 4.120 -0.002 0.000 0.285 8 V C -0.614 175.518 176.094 0.063 0.000 1.014 8 V CA -0.655 61.694 62.300 0.081 0.000 0.831 8 V CB 1.550 33.409 31.823 0.061 0.000 1.000 8 V HN 0.408 nan 8.190 nan 0.000 0.433 9 V N 3.790 123.732 119.914 0.046 0.000 2.656 9 V HA 0.922 5.041 4.120 -0.002 0.000 0.307 9 V C 0.179 176.309 176.094 0.060 0.000 1.051 9 V CA -0.428 61.917 62.300 0.075 0.000 0.893 9 V CB 1.995 33.879 31.823 0.102 0.000 0.999 9 V HN 0.962 nan 8.190 nan 0.000 0.426 10 A N 4.451 127.317 122.820 0.076 0.000 2.384 10 A HA 0.919 5.238 4.320 -0.002 0.000 0.312 10 A C -1.407 176.196 177.584 0.031 0.000 1.113 10 A CA -0.636 51.419 52.037 0.030 0.000 0.779 10 A CB 1.882 20.871 19.000 -0.019 0.000 1.307 10 A HN 0.736 nan 8.150 nan 0.000 0.436 11 L N 2.747 123.931 121.223 -0.065 0.000 2.372 11 L HA 0.592 4.931 4.340 -0.002 0.000 0.274 11 L C -1.485 175.253 176.870 -0.220 0.000 0.988 11 L CA -0.392 54.291 54.840 -0.262 0.000 0.833 11 L CB 1.205 43.071 42.059 -0.321 0.000 1.236 11 L HN 0.459 nan 8.230 nan 0.000 0.410 12 V N 4.847 124.621 119.914 -0.234 0.000 2.370 12 V HA 0.465 4.584 4.120 -0.002 0.000 0.283 12 V C -0.238 175.734 176.094 -0.204 0.000 1.023 12 V CA -0.602 61.589 62.300 -0.182 0.000 0.857 12 V CB 1.658 33.391 31.823 -0.151 0.000 0.985 12 V HN 0.683 nan 8.190 nan 0.000 0.443 13 D N 5.309 125.606 120.400 -0.171 0.000 2.629 13 D HA 0.343 4.982 4.640 -0.002 0.000 0.250 13 D C -0.552 175.666 176.300 -0.137 0.000 1.126 13 D CA -0.644 53.252 54.000 -0.174 0.000 0.852 13 D CB 1.812 42.522 40.800 -0.150 0.000 1.335 13 D HN 0.250 nan 8.370 nan 0.000 0.518 14 M N 2.123 121.610 119.600 -0.188 0.000 2.245 14 M HA 0.132 4.611 4.480 -0.002 0.000 0.344 14 M C -0.063 176.243 176.300 0.010 0.000 1.170 14 M CA 0.057 55.289 55.300 -0.113 0.000 1.135 14 M CB 0.070 32.496 32.600 -0.291 0.000 1.574 14 M HN 0.244 nan 8.290 nan 0.000 0.452 15 D N 1.926 122.373 120.400 0.078 0.000 2.304 15 D HA 0.161 4.800 4.640 -0.002 0.000 0.250 15 D C 0.547 176.977 176.300 0.217 0.000 1.107 15 D CA -0.022 54.071 54.000 0.156 0.000 0.885 15 D CB 0.486 41.342 40.800 0.094 0.000 1.192 15 D HN 0.937 nan 8.370 nan 0.000 0.436 16 C N 2.390 121.829 119.300 0.233 0.000 2.861 16 C HA -0.235 4.224 4.460 -0.002 0.000 0.218 16 C C 1.780 176.845 174.990 0.125 0.000 1.428 16 C CA -0.882 58.206 59.018 0.117 0.000 2.251 16 C CB -2.893 24.918 27.740 0.118 0.000 1.469 16 C HN 0.632 nan 8.230 nan 0.000 0.408 17 F N 1.857 121.774 119.950 -0.055 0.000 2.025 17 F HA -0.022 4.504 4.527 -0.002 0.000 0.297 17 F C 1.944 177.787 175.800 0.072 0.000 1.132 17 F CA 2.213 60.183 58.000 -0.050 0.000 1.191 17 F CB -0.721 38.260 39.000 -0.031 0.000 0.963 17 F HN 0.396 nan 8.300 nan 0.000 0.481 18 F N 0.121 119.839 119.950 -0.387 0.000 2.161 18 F HA -0.170 4.356 4.527 -0.002 0.000 0.300 18 F C 2.559 178.185 175.800 -0.290 0.000 1.089 18 F CA 1.097 58.772 58.000 -0.540 0.000 1.282 18 F CB -1.654 36.940 39.000 -0.677 0.000 1.010 18 F HN -0.134 nan 8.300 nan 0.000 0.485 19 V N -0.283 119.640 119.914 0.014 0.000 2.358 19 V HA -0.282 3.836 4.120 -0.002 0.000 0.246 19 V C 2.348 178.459 176.094 0.029 0.000 1.047 19 V CA 1.728 64.044 62.300 0.026 0.000 1.035 19 V CB -0.675 31.168 31.823 0.033 0.000 0.658 19 V HN 0.335 nan 8.190 nan 0.000 0.452 20 Q N -0.559 119.244 119.800 0.005 0.000 2.096 20 Q HA -0.180 4.159 4.340 -0.002 0.000 0.204 20 Q C 2.357 178.406 176.000 0.082 0.000 0.982 20 Q CA 1.836 57.677 55.803 0.063 0.000 0.850 20 Q CB -0.340 28.437 28.738 0.065 0.000 0.901 20 Q HN 0.562 nan 8.270 nan 0.000 0.422 21 V N 1.423 121.230 119.914 -0.179 0.000 2.332 21 V HA -0.236 3.883 4.120 -0.002 0.000 0.248 21 V C 2.127 178.264 176.094 0.072 0.000 1.055 21 V CA 1.752 64.013 62.300 -0.064 0.000 1.038 21 V CB -0.452 31.203 31.823 -0.281 0.000 0.651 21 V HN 0.309 nan 8.190 nan 0.000 0.450 22 E N -0.134 120.101 120.200 0.060 0.000 2.152 22 E HA -0.185 4.164 4.350 -0.002 0.000 0.192 22 E C 2.282 178.929 176.600 0.078 0.000 0.983 22 E CA 0.992 57.433 56.400 0.069 0.000 0.818 22 E CB -0.211 29.535 29.700 0.078 0.000 0.758 22 E HN 0.698 nan 8.360 nan 0.000 0.467 23 Q N 0.232 120.088 119.800 0.093 0.000 2.123 23 Q HA -0.066 4.273 4.340 -0.002 0.000 0.199 23 Q C 2.285 178.344 176.000 0.098 0.000 0.966 23 Q CA 0.842 56.702 55.803 0.094 0.000 0.845 23 Q CB -0.097 28.701 28.738 0.101 0.000 0.907 23 Q HN 0.103 nan 8.270 nan 0.000 0.439 24 R N 0.947 121.534 120.500 0.145 0.000 2.081 24 R HA -0.209 4.130 4.340 -0.002 0.000 0.235 24 R C 2.204 178.540 176.300 0.059 0.000 1.131 24 R CA 1.715 57.882 56.100 0.111 0.000 0.960 24 R CB -0.002 30.394 30.300 0.160 0.000 0.856 24 R HN 0.260 nan 8.270 nan 0.000 0.436 25 Q N -0.037 119.802 119.800 0.065 0.000 2.083 25 Q HA -0.104 4.235 4.340 -0.002 0.000 0.198 25 Q C -0.138 175.888 176.000 0.042 0.000 0.969 25 Q CA 1.034 56.859 55.803 0.037 0.000 0.838 25 Q CB 0.218 28.969 28.738 0.023 0.000 0.900 25 Q HN 0.084 nan 8.270 nan 0.000 0.436 26 N N 0.177 118.913 118.700 0.060 0.000 2.621 26 N HA 0.193 4.932 4.740 -0.002 0.000 0.237 26 N C -2.378 173.176 175.510 0.074 0.000 0.997 26 N CA -2.137 50.966 53.050 0.089 0.000 0.918 26 N CB 1.541 40.091 38.487 0.104 0.000 1.122 26 N HN -0.045 nan 8.380 nan 0.000 0.510 27 P HA -0.102 nan 4.420 nan 0.000 0.218 27 P C 0.406 177.647 177.300 -0.098 0.000 1.146 27 P CA 1.314 64.371 63.100 -0.071 0.000 0.813 27 P CB 0.180 31.785 31.700 -0.158 0.000 0.778 28 H N -1.550 117.532 119.070 0.019 0.000 2.489 28 H HA -0.009 4.545 4.556 -0.002 0.000 0.293 28 H C 1.640 176.980 175.328 0.021 0.000 1.066 28 H CA 0.841 56.899 56.048 0.017 0.000 1.305 28 H CB -0.717 29.053 29.762 0.013 0.000 1.386 28 H HN 0.137 nan 8.280 nan 0.000 0.551 29 L N 0.128 121.423 121.223 0.121 0.000 2.509 29 L HA 0.081 4.420 4.340 -0.002 0.000 0.222 29 L C 0.575 177.484 176.870 0.065 0.000 1.123 29 L CA 0.077 54.968 54.840 0.085 0.000 0.856 29 L CB 0.042 42.147 42.059 0.077 0.000 0.985 29 L HN 0.122 nan 8.230 nan 0.000 0.456 30 R N 1.126 121.658 120.500 0.053 0.000 2.537 30 R HA 0.043 4.382 4.340 -0.002 0.000 0.280 30 R C 0.102 176.431 176.300 0.049 0.000 1.058 30 R CA 0.034 56.163 56.100 0.049 0.000 1.057 30 R CB -0.067 30.252 30.300 0.030 0.000 0.973 30 R HN 0.208 nan 8.270 nan 0.000 0.438 31 N N 0.513 119.248 118.700 0.059 0.000 2.735 31 N HA -0.220 4.519 4.740 -0.002 0.000 0.248 31 N C -1.357 174.191 175.510 0.064 0.000 1.083 31 N CA 1.071 54.157 53.050 0.060 0.000 0.703 31 N CB -0.618 37.897 38.487 0.046 0.000 1.005 31 N HN 0.542 nan 8.380 nan 0.000 0.550 32 K N -0.559 119.880 120.400 0.066 0.000 2.480 32 K HA 0.490 4.808 4.320 -0.002 0.000 0.258 32 K C -2.920 173.713 176.600 0.055 0.000 0.990 32 K CA -1.976 54.346 56.287 0.059 0.000 0.857 32 K CB 2.231 34.758 32.500 0.044 0.000 1.384 32 K HN -0.211 nan 8.250 nan 0.000 0.446 33 P HA 0.073 nan 4.420 nan 0.000 0.275 33 P C -0.436 176.848 177.300 -0.026 0.000 1.276 33 P CA -0.203 62.899 63.100 0.003 0.000 0.782 33 P CB -0.097 31.542 31.700 -0.103 0.000 0.851 34 C N 1.731 121.029 119.300 -0.003 0.000 3.241 34 C HA 0.977 5.436 4.460 -0.002 0.000 0.312 34 C C -0.765 174.219 174.990 -0.011 0.000 1.350 34 C CA -0.961 58.053 59.018 -0.007 0.000 1.415 34 C CB 1.447 29.197 27.740 0.017 0.000 1.770 34 C HN 0.668 nan 8.230 nan 0.000 0.466 35 A N 0.546 123.360 122.820 -0.011 0.000 2.587 35 A HA 0.818 5.137 4.320 -0.002 0.000 0.293 35 A C -1.378 176.203 177.584 -0.006 0.000 1.087 35 A CA -0.469 51.556 52.037 -0.020 0.000 0.692 35 A CB 1.185 20.164 19.000 -0.034 0.000 1.291 35 A HN 1.574 nan 8.150 nan 0.000 0.407 36 V N 1.265 121.171 119.914 -0.014 0.000 2.439 36 V HA 0.546 4.665 4.120 -0.002 0.000 0.282 36 V C -0.252 175.838 176.094 -0.007 0.000 1.039 36 V CA -0.332 61.969 62.300 0.002 0.000 0.913 36 V CB 1.223 33.052 31.823 0.009 0.000 0.983 36 V HN 0.675 nan 8.190 nan 0.000 0.460 37 V N 4.409 124.330 119.914 0.013 0.000 2.769 37 V HA 0.471 4.589 4.120 -0.002 0.000 0.312 37 V C -0.379 175.717 176.094 0.004 0.000 1.061 37 V CA -0.749 61.564 62.300 0.022 0.000 0.931 37 V CB 1.943 33.801 31.823 0.058 0.000 1.010 37 V HN 0.894 nan 8.190 nan 0.000 0.433 38 Q N 2.592 122.384 119.800 -0.013 0.000 2.372 38 Q HA 0.558 4.896 4.340 -0.002 0.000 0.259 38 Q C -1.887 174.099 176.000 -0.025 0.000 0.993 38 Q CA -0.518 55.187 55.803 -0.163 0.000 0.854 38 Q CB 0.665 29.272 28.738 -0.218 0.000 1.231 38 Q HN 0.673 nan 8.270 nan 0.000 0.462 39 Y N 1.334 121.707 120.300 0.122 0.000 2.611 39 Y HA -0.273 4.277 4.550 -0.001 0.000 0.032 39 Y C 0.350 176.338 175.900 0.147 0.000 1.807 39 Y CA 0.112 58.291 58.100 0.132 0.000 1.343 39 Y CB -0.535 38.009 38.460 0.140 0.000 1.994 39 Y HN 0.726 nan 8.280 nan 0.000 0.270 40 K N 0.699 121.258 120.400 0.265 0.000 2.356 40 K HA 0.068 4.386 4.320 -0.002 0.000 0.195 40 K C 1.579 178.267 176.600 0.146 0.000 1.037 40 K CA 0.775 57.169 56.287 0.178 0.000 1.014 40 K CB 0.280 32.852 32.500 0.120 0.000 0.815 40 K HN 0.622 nan 8.250 nan 0.000 0.507 41 S N 0.513 116.311 115.700 0.163 0.000 2.356 41 S HA -0.127 4.341 4.470 -0.002 0.000 0.223 41 S C 0.409 175.074 174.600 0.109 0.000 1.032 41 S CA 0.670 58.940 58.200 0.116 0.000 1.005 41 S CB -0.077 63.191 63.200 0.114 0.000 0.867 41 S HN 0.443 nan 8.310 nan 0.000 0.449 42 W N 2.742 123.994 121.300 -0.080 0.000 2.357 42 W HA 0.299 4.958 4.660 -0.002 0.000 0.317 42 W C -0.479 175.815 176.519 -0.375 0.000 1.101 42 W CA -0.452 56.747 57.345 -0.244 0.000 1.380 42 W CB -0.189 29.088 29.460 -0.305 0.000 1.266 42 W HN 0.259 nan 8.180 nan 0.000 0.419 43 K N 3.919 123.924 120.400 -0.659 0.000 3.069 43 K HA -0.236 4.083 4.320 -0.002 0.000 0.267 43 K C 0.913 177.430 176.600 -0.139 0.000 1.082 43 K CA 0.912 56.852 56.287 -0.578 0.000 0.782 43 K CB -1.541 30.316 32.500 -1.071 0.000 1.230 43 K HN 0.939 nan 8.250 nan 0.000 0.488 44 G N -1.338 107.436 108.800 -0.044 0.000 2.179 44 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.260 44 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.260 44 G C 0.564 175.566 174.900 0.170 0.000 0.977 44 G CA 0.438 45.575 45.100 0.062 0.000 0.641 44 G HN 1.496 nan 8.290 nan 0.000 0.533 45 G N -1.716 107.256 108.800 0.286 0.000 2.662 45 G HA2 0.513 4.472 3.960 -0.002 0.000 0.686 45 G HA3 0.513 4.472 3.960 -0.002 0.000 0.686 45 G C 0.387 175.608 174.900 0.535 0.000 1.271 45 G CA 0.558 45.902 45.100 0.408 0.000 0.816 45 G HN 2.103 nan 8.290 nan 0.000 0.608 46 G N -0.539 108.523 108.800 0.438 0.000 2.325 46 G HA2 0.622 4.581 3.960 -0.002 0.000 0.298 46 G HA3 0.622 4.581 3.960 -0.002 0.000 0.298 46 G C 0.345 175.255 174.900 0.016 0.000 1.134 46 G CA -0.677 44.507 45.100 0.139 0.000 0.876 46 G HN 0.843 nan 8.290 nan 0.000 0.452 47 I N 2.581 123.120 120.570 -0.053 0.000 2.496 47 I HA 0.137 4.306 4.170 -0.002 0.000 0.285 47 I C 1.267 177.309 176.117 -0.125 0.000 1.080 47 I CA -0.024 61.234 61.300 -0.070 0.000 1.404 47 I CB 1.251 39.208 38.000 -0.071 0.000 1.403 47 I HN 0.652 nan 8.210 nan 0.000 0.539 48 I N 2.909 123.402 120.570 -0.127 0.000 4.327 48 I HA 0.599 4.767 4.170 -0.002 0.000 0.331 48 I C 0.456 176.423 176.117 -0.250 0.000 1.348 48 I CA -0.119 61.066 61.300 -0.190 0.000 1.152 48 I CB 0.593 38.480 38.000 -0.188 0.000 1.151 48 I HN 0.468 nan 8.210 nan 0.000 0.410 49 A N 0.997 123.704 122.820 -0.188 0.000 2.547 49 A HA 0.803 5.122 4.320 -0.002 0.000 0.297 49 A C -1.220 176.290 177.584 -0.123 0.000 1.056 49 A CA -0.462 51.462 52.037 -0.189 0.000 0.688 49 A CB 2.006 20.890 19.000 -0.194 0.000 1.282 49 A HN 0.003 nan 8.150 nan 0.000 0.400 50 V N 1.752 121.585 119.914 -0.136 0.000 2.623 50 V HA 0.581 4.700 4.120 -0.002 0.000 0.304 50 V C 0.569 176.586 176.094 -0.129 0.000 1.054 50 V CA -0.303 61.925 62.300 -0.119 0.000 0.882 50 V CB 1.757 33.496 31.823 -0.140 0.000 1.002 50 V HN 1.302 nan 8.190 nan 0.000 0.424 51 S N 3.315 118.984 115.700 -0.051 0.000 2.579 51 S HA 0.230 4.699 4.470 -0.002 0.000 0.275 51 S C 0.743 175.327 174.600 -0.026 0.000 1.345 51 S CA 0.059 58.270 58.200 0.018 0.000 1.031 51 S CB 0.306 63.548 63.200 0.071 0.000 0.892 51 S HN 0.545 nan 8.310 nan 0.000 0.529 52 Y N 1.256 121.573 120.300 0.029 0.000 2.333 52 Y HA -0.052 4.497 4.550 -0.002 0.000 0.290 52 Y C 2.408 178.343 175.900 0.057 0.000 1.144 52 Y CA 1.731 59.849 58.100 0.030 0.000 1.228 52 Y CB -0.554 37.916 38.460 0.018 0.000 0.985 52 Y HN 0.727 nan 8.280 nan 0.000 0.542 53 E N -0.230 120.087 120.200 0.195 0.000 2.110 53 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 53 E C 2.356 179.107 176.600 0.251 0.000 0.988 53 E CA 1.235 57.752 56.400 0.195 0.000 0.804 53 E CB -0.405 29.398 29.700 0.170 0.000 0.745 53 E HN 0.419 nan 8.360 nan 0.000 0.458 54 A N 0.840 123.751 122.820 0.151 0.000 1.929 54 A HA -0.131 4.188 4.320 -0.002 0.000 0.216 54 A C 1.970 179.648 177.584 0.157 0.000 1.176 54 A CA 1.159 53.277 52.037 0.135 0.000 0.628 54 A CB -0.282 18.724 19.000 0.009 0.000 0.816 54 A HN 0.067 nan 8.150 nan 0.000 0.444 55 R N -0.287 120.237 120.500 0.040 0.000 2.152 55 R HA -0.073 4.266 4.340 -0.002 0.000 0.232 55 R C 2.268 178.591 176.300 0.038 0.000 1.117 55 R CA 1.003 57.093 56.100 -0.017 0.000 0.981 55 R CB -0.451 29.753 30.300 -0.159 0.000 0.870 55 R HN 0.499 nan 8.270 nan 0.000 0.451 56 A N 0.290 123.156 122.820 0.077 0.000 2.070 56 A HA -0.122 4.197 4.320 -0.002 0.000 0.220 56 A C 1.525 179.034 177.584 -0.126 0.000 1.159 56 A CA 1.099 53.119 52.037 -0.028 0.000 0.656 56 A CB -0.398 18.563 19.000 -0.066 0.000 0.800 56 A HN 0.255 nan 8.150 nan 0.000 0.453 57 F N -1.381 118.560 119.950 -0.015 0.000 2.776 57 F HA 0.340 4.866 4.527 -0.002 0.000 0.300 57 F C 1.851 177.639 175.800 -0.020 0.000 1.116 57 F CA 0.816 58.808 58.000 -0.013 0.000 1.375 57 F CB 0.443 39.437 39.000 -0.010 0.000 1.109 57 F HN 0.365 nan 8.300 nan 0.000 0.585 58 G N 0.213 109.081 108.800 0.113 0.000 2.176 58 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.232 58 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.232 58 G C 0.048 174.968 174.900 0.033 0.000 0.986 58 G CA -0.094 45.036 45.100 0.049 0.000 0.643 58 G HN 0.065 nan 8.290 nan 0.000 0.522 59 V N 2.127 122.070 119.914 0.047 0.000 2.655 59 V HA 0.579 4.698 4.120 -0.002 0.000 0.300 59 V C 1.010 177.076 176.094 -0.046 0.000 1.044 59 V CA 0.986 63.286 62.300 0.000 0.000 1.095 59 V CB 1.021 32.841 31.823 -0.004 0.000 0.952 59 V HN 0.967 nan 8.190 nan 0.000 0.485 60 T N 2.487 117.001 114.554 -0.066 0.000 2.883 60 T HA 0.555 4.904 4.350 -0.002 0.000 0.296 60 T C -0.368 174.260 174.700 -0.119 0.000 1.117 60 T CA -1.033 61.008 62.100 -0.098 0.000 1.006 60 T CB 1.638 70.451 68.868 -0.091 0.000 1.191 60 T HN 0.729 nan 8.240 nan 0.000 0.508 61 R N 0.491 120.907 120.500 -0.141 0.000 2.694 61 R HA 0.367 4.706 4.340 -0.002 0.000 0.268 61 R C -0.086 176.106 176.300 -0.179 0.000 1.061 61 R CA 0.825 56.827 56.100 -0.162 0.000 1.133 61 R CB -0.296 29.900 30.300 -0.174 0.000 1.020 61 R HN 0.933 nan 8.270 nan 0.000 0.475 62 S N 0.914 116.482 115.700 -0.220 0.000 3.593 62 S HA -0.184 4.285 4.470 -0.002 0.000 0.301 62 S C -0.268 174.125 174.600 -0.345 0.000 1.209 62 S CA 1.171 59.198 58.200 -0.289 0.000 0.878 62 S CB -1.428 61.636 63.200 -0.227 0.000 1.000 62 S HN 0.750 nan 8.310 nan 0.000 0.578 63 M N 0.333 119.757 119.600 -0.292 0.000 2.456 63 M HA 0.534 5.013 4.480 -0.002 0.000 0.324 63 M C -0.938 175.230 176.300 -0.219 0.000 1.124 63 M CA -0.660 54.489 55.300 -0.251 0.000 0.959 63 M CB 1.095 33.629 32.600 -0.110 0.000 1.692 63 M HN 0.298 nan 8.290 nan 0.000 0.444 64 W N 2.804 124.117 121.300 0.021 0.000 2.190 64 W HA 0.376 5.035 4.660 -0.002 0.000 0.330 64 W C 1.168 177.688 176.519 0.002 0.000 1.299 64 W CA -0.265 57.097 57.345 0.028 0.000 1.215 64 W CB 0.552 30.025 29.460 0.023 0.000 1.147 64 W HN 0.866 nan 8.180 nan 0.000 0.563 65 A N 1.843 124.836 122.820 0.288 0.000 1.940 65 A HA -0.265 4.054 4.320 -0.002 0.000 0.219 65 A C 1.724 179.368 177.584 0.099 0.000 1.176 65 A CA 2.122 54.243 52.037 0.141 0.000 0.631 65 A CB -0.528 18.545 19.000 0.121 0.000 0.814 65 A HN 0.703 nan 8.150 nan 0.000 0.446 66 D N 0.196 120.658 120.400 0.103 0.000 2.123 66 D HA -0.122 4.517 4.640 -0.002 0.000 0.196 66 D C 1.337 177.664 176.300 0.045 0.000 0.992 66 D CA 1.464 55.485 54.000 0.035 0.000 0.833 66 D CB -0.331 40.451 40.800 -0.030 0.000 0.954 66 D HN 0.421 nan 8.370 nan 0.000 0.455 67 D N 0.019 120.478 120.400 0.099 0.000 2.149 67 D HA -0.020 4.619 4.640 -0.002 0.000 0.201 67 D C 2.009 178.340 176.300 0.052 0.000 0.972 67 D CA 1.013 55.062 54.000 0.082 0.000 0.835 67 D CB -0.293 40.586 40.800 0.131 0.000 0.966 67 D HN 0.127 nan 8.370 nan 0.000 0.476 68 A N 1.340 124.190 122.820 0.050 0.000 1.933 68 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 68 A C 2.029 179.608 177.584 -0.008 0.000 1.175 68 A CA 1.267 53.314 52.037 0.016 0.000 0.628 68 A CB -0.240 18.764 19.000 0.007 0.000 0.814 68 A HN -0.010 nan 8.150 nan 0.000 0.444 69 K N 0.264 120.659 120.400 -0.007 0.000 2.211 69 K HA -0.086 4.232 4.320 -0.002 0.000 0.203 69 K C 1.772 178.358 176.600 -0.022 0.000 1.050 69 K CA 1.388 57.657 56.287 -0.030 0.000 0.945 69 K CB -0.276 32.211 32.500 -0.021 0.000 0.732 69 K HN 0.591 nan 8.250 nan 0.000 0.451 70 K N 0.589 120.988 120.400 -0.000 0.000 2.097 70 K HA -0.031 4.288 4.320 -0.002 0.000 0.206 70 K C 2.206 178.822 176.600 0.025 0.000 1.049 70 K CA 0.944 57.237 56.287 0.010 0.000 0.933 70 K CB -0.096 32.414 32.500 0.017 0.000 0.717 70 K HN 0.057 nan 8.250 nan 0.000 0.442 71 L N -0.390 120.853 121.223 0.034 0.000 2.131 71 L HA -0.026 4.313 4.340 -0.002 0.000 0.206 71 L C 1.234 178.163 176.870 0.098 0.000 1.087 71 L CA 0.192 55.082 54.840 0.082 0.000 0.767 71 L CB 0.174 42.287 42.059 0.090 0.000 0.917 71 L HN 0.171 nan 8.230 nan 0.000 0.441 72 C N 0.780 120.046 119.300 -0.057 0.000 2.653 72 C HA 0.376 4.835 4.460 -0.002 0.000 0.291 72 C C -1.308 173.533 174.990 -0.248 0.000 1.064 72 C CA -1.564 57.254 59.018 -0.333 0.000 1.469 72 C CB 0.283 27.710 27.740 -0.522 0.000 1.861 72 C HN 0.052 nan 8.230 nan 0.000 0.434 73 P HA -0.083 nan 4.420 nan 0.000 0.216 73 P C 0.681 177.908 177.300 -0.121 0.000 1.150 73 P CA 1.629 64.668 63.100 -0.101 0.000 0.843 73 P CB 0.168 31.836 31.700 -0.052 0.000 0.787 74 D N -1.227 119.063 120.400 -0.183 0.000 2.325 74 D HA 0.064 4.703 4.640 -0.002 0.000 0.225 74 D C 0.500 176.706 176.300 -0.158 0.000 1.096 74 D CA -0.205 53.710 54.000 -0.141 0.000 0.844 74 D CB -0.425 40.304 40.800 -0.118 0.000 0.925 74 D HN 0.096 nan 8.370 nan 0.000 0.513 75 L N 1.473 122.582 121.223 -0.190 0.000 2.559 75 L HA 0.031 4.370 4.340 -0.002 0.000 0.274 75 L C -0.326 176.497 176.870 -0.078 0.000 1.205 75 L CA 0.303 55.051 54.840 -0.152 0.000 0.907 75 L CB 0.211 42.185 42.059 -0.142 0.000 1.153 75 L HN -0.099 nan 8.230 nan 0.000 0.490 76 L N 6.440 127.632 121.223 -0.053 0.000 2.334 76 L HA 0.466 4.805 4.340 -0.002 0.000 0.277 76 L C -0.437 176.427 176.870 -0.009 0.000 1.075 76 L CA -0.592 54.235 54.840 -0.021 0.000 0.804 76 L CB 1.110 43.168 42.059 -0.002 0.000 1.174 76 L HN 0.561 nan 8.230 nan 0.000 0.438 77 L N 2.387 123.611 121.223 0.001 0.000 2.386 77 L HA 0.744 5.082 4.340 -0.002 0.000 0.271 77 L C -0.308 176.575 176.870 0.023 0.000 0.993 77 L CA -0.571 54.276 54.840 0.011 0.000 0.819 77 L CB 2.075 44.143 42.059 0.015 0.000 1.294 77 L HN 0.673 nan 8.230 nan 0.000 0.414 78 A N 2.794 125.632 122.820 0.030 0.000 2.318 78 A HA 0.631 4.950 4.320 -0.002 0.000 0.317 78 A C -0.780 176.832 177.584 0.047 0.000 1.159 78 A CA -0.538 51.524 52.037 0.041 0.000 0.799 78 A CB 1.046 20.078 19.000 0.053 0.000 1.194 78 A HN 0.725 nan 8.150 nan 0.000 0.479 79 Q N 1.317 121.145 119.800 0.047 0.000 2.243 79 Q HA 0.415 4.754 4.340 -0.002 0.000 0.252 79 Q C -0.433 175.601 176.000 0.056 0.000 0.909 79 Q CA -0.689 55.142 55.803 0.047 0.000 0.922 79 Q CB 2.011 30.778 28.738 0.048 0.000 1.215 79 Q HN 0.548 nan 8.270 nan 0.000 0.427 80 V N 3.240 123.180 119.914 0.044 0.000 2.655 80 V HA -0.020 4.099 4.120 -0.002 0.000 0.300 80 V C 0.764 176.872 176.094 0.024 0.000 1.044 80 V CA 0.169 62.511 62.300 0.071 0.000 1.095 80 V CB 0.488 32.322 31.823 0.017 0.000 0.952 80 V HN 0.699 nan 8.190 nan 0.000 0.485 81 R N 4.070 124.582 120.500 0.019 0.000 2.640 81 R HA 0.097 4.436 4.340 -0.002 0.000 0.270 81 R C -0.238 176.075 176.300 0.022 0.000 1.024 81 R CA 0.095 56.196 56.100 0.002 0.000 1.085 81 R CB 0.411 30.685 30.300 -0.044 0.000 0.963 81 R HN 0.788 nan 8.270 nan 0.000 0.426 82 E N 1.655 121.888 120.200 0.055 0.000 2.187 82 E HA 0.289 4.637 4.350 -0.002 0.000 0.268 82 E C -1.297 175.356 176.600 0.089 0.000 0.896 82 E CA -0.630 55.833 56.400 0.105 0.000 0.766 82 E CB 2.284 32.091 29.700 0.179 0.000 1.142 82 E HN 0.482 nan 8.360 nan 0.000 0.408 83 S N 1.708 117.462 115.700 0.090 0.000 2.547 83 S HA 0.344 4.813 4.470 -0.002 0.000 0.281 83 S C -0.366 174.268 174.600 0.057 0.000 1.118 83 S CA -0.905 57.329 58.200 0.057 0.000 0.947 83 S CB 1.388 64.601 63.200 0.023 0.000 1.053 83 S HN 0.645 nan 8.310 nan 0.000 0.482 84 R N 1.319 121.830 120.500 0.019 0.000 3.525 84 R HA -0.213 4.126 4.340 -0.002 0.000 0.276 84 R C 0.925 177.212 176.300 -0.022 0.000 1.116 84 R CA 0.621 56.680 56.100 -0.068 0.000 0.745 84 R CB -2.236 27.983 30.300 -0.135 0.000 1.185 84 R HN 1.393 nan 8.270 nan 0.000 0.454 85 G N -0.024 108.863 108.800 0.144 0.000 2.148 85 G HA2 -0.396 3.563 3.960 -0.002 0.000 0.254 85 G HA3 -0.396 3.563 3.960 -0.002 0.000 0.254 85 G C 0.014 175.207 174.900 0.489 0.000 0.981 85 G CA 1.063 46.363 45.100 0.332 0.000 0.670 85 G HN 0.684 nan 8.290 nan 0.000 0.528 86 K N -1.611 119.012 120.400 0.372 0.000 2.522 86 K HA 0.839 5.158 4.320 -0.002 0.000 0.275 86 K C 0.050 176.833 176.600 0.304 0.000 1.006 86 K CA -0.546 55.989 56.287 0.414 0.000 0.890 86 K CB 1.023 33.730 32.500 0.345 0.000 1.475 86 K HN 1.155 nan 8.250 nan 0.000 0.441 87 A N 1.413 124.383 122.820 0.250 0.000 2.520 87 A HA 0.133 4.452 4.320 -0.002 0.000 0.245 87 A C -0.445 177.176 177.584 0.061 0.000 1.072 87 A CA -0.044 52.005 52.037 0.019 0.000 0.761 87 A CB -0.391 18.518 19.000 -0.152 0.000 1.004 87 A HN 0.665 nan 8.150 nan 0.000 0.499 88 N N 2.382 121.105 118.700 0.040 0.000 2.442 88 N HA 0.377 5.116 4.740 -0.002 0.000 0.274 88 N C -0.499 175.023 175.510 0.020 0.000 1.002 88 N CA -0.508 52.561 53.050 0.030 0.000 0.910 88 N CB 1.019 39.513 38.487 0.012 0.000 1.244 88 N HN 0.499 nan 8.380 nan 0.000 0.492 89 L N 2.628 123.879 121.223 0.046 0.000 2.791 89 L HA 0.186 4.525 4.340 -0.002 0.000 0.239 89 L C 1.378 178.220 176.870 -0.046 0.000 1.203 89 L CA -0.048 54.847 54.840 0.092 0.000 1.002 89 L CB -0.108 42.062 42.059 0.185 0.000 1.295 89 L HN 0.476 nan 8.230 nan 0.000 0.504 90 T N -0.346 114.146 114.554 -0.102 0.000 2.720 90 T HA -0.237 4.112 4.350 -0.002 0.000 0.268 90 T C 1.974 176.541 174.700 -0.222 0.000 1.037 90 T CA 1.438 63.470 62.100 -0.115 0.000 1.144 90 T CB 0.021 68.836 68.868 -0.090 0.000 0.864 90 T HN 0.315 nan 8.240 nan 0.000 0.444 91 K N 0.072 120.211 120.400 -0.435 0.000 2.063 91 K HA -0.146 4.173 4.320 -0.002 0.000 0.208 91 K C 1.979 178.219 176.600 -0.600 0.000 1.048 91 K CA 1.560 57.503 56.287 -0.573 0.000 0.928 91 K CB -0.244 31.761 32.500 -0.825 0.000 0.713 91 K HN 0.509 nan 8.250 nan 0.000 0.442 92 Y N 0.003 120.097 120.300 -0.344 0.000 2.314 92 Y HA -0.037 4.512 4.550 -0.002 0.000 0.293 92 Y C 2.395 178.252 175.900 -0.073 0.000 1.129 92 Y CA 0.680 58.513 58.100 -0.444 0.000 1.201 92 Y CB -0.045 37.779 38.460 -1.060 0.000 0.999 92 Y HN -0.007 nan 8.280 nan 0.000 0.541 93 R N 0.567 121.100 120.500 0.055 0.000 2.092 93 R HA -0.133 4.205 4.340 -0.002 0.000 0.231 93 R C 1.920 178.275 176.300 0.090 0.000 1.119 93 R CA 1.602 57.766 56.100 0.106 0.000 0.970 93 R CB -0.264 30.076 30.300 0.066 0.000 0.864 93 R HN 0.500 nan 8.270 nan 0.000 0.440 94 E N 0.625 120.842 120.200 0.028 0.000 2.072 94 E HA -0.141 4.208 4.350 -0.002 0.000 0.191 94 E C 2.063 178.731 176.600 0.113 0.000 0.985 94 E CA 1.046 57.471 56.400 0.042 0.000 0.801 94 E CB -0.089 29.606 29.700 -0.009 0.000 0.750 94 E HN 0.335 nan 8.360 nan 0.000 0.452 95 A N 1.149 124.055 122.820 0.143 0.000 1.902 95 A HA -0.209 4.109 4.320 -0.002 0.000 0.217 95 A C 2.286 180.133 177.584 0.439 0.000 1.181 95 A CA 1.749 53.978 52.037 0.320 0.000 0.623 95 A CB -0.637 18.503 19.000 0.233 0.000 0.818 95 A HN 0.223 nan 8.150 nan 0.000 0.443 96 S N -0.573 115.380 115.700 0.422 0.000 2.370 96 S HA -0.140 4.329 4.470 -0.002 0.000 0.226 96 S C 1.900 176.595 174.600 0.157 0.000 1.033 96 S CA 1.684 60.050 58.200 0.276 0.000 1.011 96 S CB -0.517 62.821 63.200 0.229 0.000 0.852 96 S HN 0.307 nan 8.310 nan 0.000 0.457 97 V N 1.868 121.868 119.914 0.142 0.000 2.343 97 V HA -0.169 3.950 4.120 -0.002 0.000 0.247 97 V C 2.457 178.616 176.094 0.108 0.000 1.051 97 V CA 2.175 64.534 62.300 0.098 0.000 1.036 97 V CB -0.824 31.044 31.823 0.076 0.000 0.654 97 V HN 0.558 nan 8.190 nan 0.000 0.451 98 E N -0.185 120.103 120.200 0.146 0.000 2.070 98 E HA -0.218 4.131 4.350 -0.002 0.000 0.197 98 E C 2.232 178.918 176.600 0.143 0.000 1.004 98 E CA 1.808 58.294 56.400 0.143 0.000 0.805 98 E CB -0.269 29.543 29.700 0.187 0.000 0.744 98 E HN 0.478 nan 8.360 nan 0.000 0.451 99 V N 1.135 121.155 119.914 0.176 0.000 2.323 99 V HA -0.243 3.876 4.120 -0.002 0.000 0.244 99 V C 2.286 178.423 176.094 0.073 0.000 1.041 99 V CA 1.320 63.699 62.300 0.132 0.000 1.025 99 V CB -0.335 31.551 31.823 0.105 0.000 0.656 99 V HN 0.317 nan 8.190 nan 0.000 0.451 100 M N -0.342 119.291 119.600 0.056 0.000 2.159 100 M HA -0.174 4.305 4.480 -0.002 0.000 0.263 100 M C 2.126 178.463 176.300 0.062 0.000 1.063 100 M CA 1.624 56.948 55.300 0.041 0.000 1.110 100 M CB -1.211 31.408 32.600 0.032 0.000 1.374 100 M HN 0.459 nan 8.290 nan 0.000 0.411 101 E N 0.299 120.541 120.200 0.070 0.000 2.110 101 E HA -0.128 4.221 4.350 -0.002 0.000 0.193 101 E C 2.099 178.755 176.600 0.092 0.000 0.988 101 E CA 1.008 57.450 56.400 0.070 0.000 0.804 101 E CB -0.141 29.595 29.700 0.060 0.000 0.745 101 E HN 0.493 nan 8.360 nan 0.000 0.458 102 I N 0.757 121.394 120.570 0.112 0.000 2.252 102 I HA -0.275 3.894 4.170 -0.002 0.000 0.245 102 I C 2.515 178.788 176.117 0.260 0.000 1.102 102 I CA 1.026 62.427 61.300 0.169 0.000 1.385 102 I CB -0.182 37.910 38.000 0.154 0.000 1.064 102 I HN 0.133 nan 8.210 nan 0.000 0.414 103 M N -0.192 119.509 119.600 0.168 0.000 2.159 103 M HA -0.183 4.295 4.480 -0.002 0.000 0.263 103 M C 2.414 178.852 176.300 0.229 0.000 1.063 103 M CA 1.484 56.884 55.300 0.166 0.000 1.110 103 M CB -0.456 32.174 32.600 0.049 0.000 1.374 103 M HN 0.125 nan 8.290 nan 0.000 0.411 104 S N 0.109 115.900 115.700 0.152 0.000 2.442 104 S HA -0.065 4.403 4.470 -0.002 0.000 0.236 104 S C 1.771 176.433 174.600 0.103 0.000 1.007 104 S CA 0.895 59.162 58.200 0.111 0.000 0.965 104 S CB -0.278 62.964 63.200 0.071 0.000 0.773 104 S HN 0.441 nan 8.310 nan 0.000 0.504 105 R N -0.134 120.434 120.500 0.112 0.000 2.092 105 R HA -0.019 4.320 4.340 -0.002 0.000 0.231 105 R C 1.601 177.819 176.300 -0.136 0.000 1.119 105 R CA 1.213 57.280 56.100 -0.055 0.000 0.970 105 R CB -0.396 29.793 30.300 -0.185 0.000 0.864 105 R HN 0.424 nan 8.270 nan 0.000 0.440 106 F N 0.095 120.054 119.950 0.016 0.000 2.270 106 F HA 0.179 4.705 4.527 -0.002 0.000 0.295 106 F C 1.175 176.987 175.800 0.020 0.000 1.087 106 F CA 0.572 58.582 58.000 0.017 0.000 1.365 106 F CB 0.103 39.112 39.000 0.015 0.000 1.056 106 F HN 0.007 nan 8.300 nan 0.000 0.506 107 A N -1.123 121.822 122.820 0.207 0.000 2.511 107 A HA 0.556 4.875 4.320 -0.002 0.000 0.293 107 A C -1.380 176.264 177.584 0.100 0.000 1.098 107 A CA -0.775 51.339 52.037 0.128 0.000 0.643 107 A CB 0.083 19.160 19.000 0.129 0.000 1.302 107 A HN -0.237 nan 8.150 nan 0.000 0.446 108 V N 1.411 121.374 119.914 0.080 0.000 2.585 108 V HA 0.356 4.475 4.120 -0.002 0.000 0.296 108 V C 0.219 176.360 176.094 0.079 0.000 1.035 108 V CA 1.095 63.437 62.300 0.070 0.000 1.084 108 V CB 0.238 32.098 31.823 0.062 0.000 0.953 108 V HN 0.824 nan 8.190 nan 0.000 0.483 109 I N 1.984 122.598 120.570 0.074 0.000 2.785 109 I HA 0.725 4.893 4.170 -0.002 0.000 0.302 109 I C -0.532 175.634 176.117 0.083 0.000 1.069 109 I CA -0.798 60.550 61.300 0.081 0.000 1.045 109 I CB 2.300 40.338 38.000 0.064 0.000 1.236 109 I HN 0.624 nan 8.210 nan 0.000 0.429 110 E N 5.051 125.320 120.200 0.115 0.000 2.141 110 E HA 0.286 4.635 4.350 -0.002 0.000 0.259 110 E C -0.759 175.917 176.600 0.126 0.000 0.883 110 E CA -0.873 55.599 56.400 0.121 0.000 0.744 110 E CB 1.265 31.053 29.700 0.146 0.000 1.150 110 E HN 0.673 nan 8.360 nan 0.000 0.420 111 R N 3.466 124.009 120.500 0.073 0.000 2.458 111 R HA 0.080 4.419 4.340 -0.002 0.000 0.303 111 R C 0.078 176.421 176.300 0.073 0.000 1.013 111 R CA 0.777 56.905 56.100 0.047 0.000 1.026 111 R CB 0.616 30.932 30.300 0.027 0.000 0.948 111 R HN 0.625 nan 8.270 nan 0.000 0.417 112 A N 3.020 125.877 122.820 0.061 0.000 2.167 112 A HA 0.137 4.456 4.320 -0.002 0.000 0.208 112 A C 0.191 177.795 177.584 0.033 0.000 1.198 112 A CA 0.755 52.851 52.037 0.098 0.000 0.863 112 A CB 0.301 19.407 19.000 0.177 0.000 0.904 112 A HN 0.793 nan 8.150 nan 0.000 0.484 113 S N -2.308 113.385 115.700 -0.010 0.000 2.703 113 S HA 0.401 4.870 4.470 -0.002 0.000 0.273 113 S C 0.475 175.065 174.600 -0.018 0.000 1.178 113 S CA 0.120 58.310 58.200 -0.017 0.000 0.838 113 S CB -0.085 63.087 63.200 -0.047 0.000 1.178 113 S HN 0.354 nan 8.310 nan 0.000 0.494 114 I N 1.070 121.652 120.570 0.020 0.000 2.756 114 I HA -0.043 4.126 4.170 -0.002 0.000 0.262 114 I C 0.965 177.046 176.117 -0.060 0.000 1.225 114 I CA 2.040 63.389 61.300 0.082 0.000 1.472 114 I CB -0.104 38.051 38.000 0.259 0.000 1.094 114 I HN 0.807 nan 8.210 nan 0.000 0.454 115 D N 0.269 120.551 120.400 -0.197 0.000 2.563 115 D HA 0.044 4.683 4.640 -0.002 0.000 0.237 115 D C -0.086 175.995 176.300 -0.366 0.000 1.282 115 D CA -0.185 53.504 54.000 -0.518 0.000 0.816 115 D CB 0.264 40.737 40.800 -0.546 0.000 1.066 115 D HN 0.590 nan 8.370 nan 0.000 0.501 116 E N -0.515 119.541 120.200 -0.240 0.000 2.392 116 E HA 0.666 5.014 4.350 -0.002 0.000 0.279 116 E C -1.857 174.622 176.600 -0.201 0.000 0.964 116 E CA -1.273 54.986 56.400 -0.235 0.000 0.777 116 E CB 2.007 31.558 29.700 -0.249 0.000 1.249 116 E HN 0.055 nan 8.360 nan 0.000 0.449 117 A N 1.549 124.227 122.820 -0.237 0.000 2.574 117 A HA 0.576 4.895 4.320 -0.002 0.000 0.297 117 A C -1.961 175.478 177.584 -0.242 0.000 1.062 117 A CA -0.761 51.178 52.037 -0.163 0.000 0.686 117 A CB 0.933 19.896 19.000 -0.062 0.000 1.285 117 A HN 0.521 nan 8.150 nan 0.000 0.403 118 Y N 0.423 120.718 120.300 -0.009 0.000 2.301 118 Y HA 0.489 5.038 4.550 -0.002 0.000 0.325 118 Y C 0.367 176.272 175.900 0.008 0.000 1.203 118 Y CA -0.099 58.001 58.100 0.000 0.000 1.255 118 Y CB 1.632 40.099 38.460 0.013 0.000 1.232 118 Y HN 0.419 nan 8.280 nan 0.000 0.501 119 V N 2.329 122.335 119.914 0.154 0.000 2.487 119 V HA 0.206 4.325 4.120 -0.002 0.000 0.298 119 V C -0.748 175.410 176.094 0.107 0.000 1.028 119 V CA -1.096 61.266 62.300 0.102 0.000 0.860 119 V CB 1.760 33.613 31.823 0.050 0.000 0.991 119 V HN 0.654 nan 8.190 nan 0.000 0.427 120 D N 4.046 124.504 120.400 0.098 0.000 2.411 120 D HA 0.348 4.987 4.640 -0.002 0.000 0.225 120 D C 0.421 176.769 176.300 0.080 0.000 1.156 120 D CA -0.070 53.982 54.000 0.087 0.000 0.874 120 D CB 1.420 42.268 40.800 0.080 0.000 1.034 120 D HN 0.535 nan 8.370 nan 0.000 0.502 121 L N 2.856 124.124 121.223 0.075 0.000 2.628 121 L HA 0.051 4.390 4.340 -0.002 0.000 0.229 121 L C 2.066 178.979 176.870 0.073 0.000 1.137 121 L CA -0.037 54.847 54.840 0.073 0.000 0.909 121 L CB 0.130 42.226 42.059 0.060 0.000 1.137 121 L HN 0.270 nan 8.230 nan 0.000 0.470 122 T N -0.767 113.833 114.554 0.076 0.000 2.665 122 T HA -0.202 4.147 4.350 -0.002 0.000 0.268 122 T C 2.144 176.885 174.700 0.069 0.000 1.035 122 T CA 2.030 64.177 62.100 0.078 0.000 1.151 122 T CB -0.054 68.863 68.868 0.082 0.000 0.862 122 T HN 0.278 nan 8.240 nan 0.000 0.438 123 S N 1.114 116.852 115.700 0.063 0.000 2.355 123 S HA 0.033 4.502 4.470 -0.002 0.000 0.222 123 S C 2.623 177.256 174.600 0.055 0.000 1.031 123 S CA 0.895 59.128 58.200 0.055 0.000 0.993 123 S CB -0.615 62.614 63.200 0.049 0.000 0.859 123 S HN 0.589 nan 8.310 nan 0.000 0.453 124 A N 1.083 123.941 122.820 0.063 0.000 1.940 124 A HA -0.078 4.241 4.320 -0.002 0.000 0.219 124 A C 2.316 179.939 177.584 0.065 0.000 1.176 124 A CA 1.569 53.647 52.037 0.068 0.000 0.631 124 A CB -0.928 18.126 19.000 0.090 0.000 0.814 124 A HN 0.346 nan 8.150 nan 0.000 0.446 125 V N -0.120 119.833 119.914 0.066 0.000 2.343 125 V HA -0.325 3.794 4.120 -0.002 0.000 0.247 125 V C 2.652 178.780 176.094 0.057 0.000 1.051 125 V CA 2.315 64.653 62.300 0.063 0.000 1.036 125 V CB -0.881 30.983 31.823 0.067 0.000 0.654 125 V HN 0.673 nan 8.190 nan 0.000 0.451 126 Q N -0.337 119.497 119.800 0.056 0.000 2.084 126 Q HA -0.231 4.108 4.340 -0.002 0.000 0.202 126 Q C 2.263 178.288 176.000 0.041 0.000 0.978 126 Q CA 1.866 57.698 55.803 0.049 0.000 0.844 126 Q CB -0.209 28.557 28.738 0.047 0.000 0.898 126 Q HN 0.711 nan 8.270 nan 0.000 0.426 127 E N 0.547 120.771 120.200 0.040 0.000 2.051 127 E HA -0.221 4.128 4.350 -0.002 0.000 0.192 127 E C 2.062 178.682 176.600 0.034 0.000 0.991 127 E CA 1.001 57.421 56.400 0.034 0.000 0.799 127 E CB -0.129 29.590 29.700 0.032 0.000 0.748 127 E HN 0.091 nan 8.360 nan 0.000 0.449 128 R N 1.332 121.857 120.500 0.041 0.000 2.096 128 R HA -0.085 4.254 4.340 -0.002 0.000 0.235 128 R C 2.163 178.486 176.300 0.038 0.000 1.127 128 R CA 0.967 57.092 56.100 0.042 0.000 0.968 128 R CB -0.465 29.866 30.300 0.052 0.000 0.861 128 R HN 0.158 nan 8.270 nan 0.000 0.440 129 L N -0.055 121.191 121.223 0.039 0.000 2.083 129 L HA -0.198 4.141 4.340 -0.002 0.000 0.209 129 L C 2.461 179.348 176.870 0.029 0.000 1.083 129 L CA 1.640 56.502 54.840 0.036 0.000 0.752 129 L CB -0.304 41.779 42.059 0.040 0.000 0.899 129 L HN 0.352 nan 8.230 nan 0.000 0.433 130 Q N -0.505 119.311 119.800 0.027 0.000 2.167 130 Q HA -0.082 4.257 4.340 -0.002 0.000 0.202 130 Q C 0.555 176.566 176.000 0.019 0.000 0.970 130 Q CA 0.900 56.716 55.803 0.022 0.000 0.855 130 Q CB 0.206 28.956 28.738 0.020 0.000 0.911 130 Q HN 0.274 nan 8.270 nan 0.000 0.438 131 K N 0.184 120.597 120.400 0.021 0.000 2.326 131 K HA 0.184 4.502 4.320 -0.002 0.000 0.275 131 K C 0.238 176.850 176.600 0.020 0.000 1.018 131 K CA 0.546 56.845 56.287 0.019 0.000 0.962 131 K CB 0.783 33.296 32.500 0.021 0.000 0.953 131 K HN 0.224 nan 8.250 nan 0.000 0.475 132 L N 1.792 123.025 121.223 0.017 0.000 3.742 132 L HA -0.224 4.115 4.340 -0.002 0.000 0.431 132 L C 0.410 177.290 176.870 0.016 0.000 1.220 132 L CA 1.564 56.414 54.840 0.016 0.000 0.863 132 L CB -2.948 39.123 42.059 0.020 0.000 1.751 132 L HN 0.866 nan 8.230 nan 0.000 0.922 133 Q N 0.333 120.142 119.800 0.014 0.000 2.311 133 Q HA 0.432 4.771 4.340 -0.002 0.000 0.272 133 Q C 1.498 177.503 176.000 0.009 0.000 1.012 133 Q CA 0.829 56.640 55.803 0.013 0.000 0.891 133 Q CB 0.609 29.354 28.738 0.013 0.000 1.201 133 Q HN 2.288 nan 8.270 nan 0.000 0.391 134 G N 2.780 111.585 108.800 0.008 0.000 2.225 134 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.254 134 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.254 134 G C 0.071 174.972 174.900 0.002 0.000 0.988 134 G CA 0.354 45.455 45.100 0.003 0.000 0.625 134 G HN 0.649 nan 8.290 nan 0.000 0.527 135 Q N 1.409 121.213 119.800 0.007 0.000 2.304 135 Q HA 0.460 4.799 4.340 -0.002 0.000 0.260 135 Q C -2.073 173.932 176.000 0.009 0.000 0.965 135 Q CA -1.552 54.255 55.803 0.008 0.000 0.898 135 Q CB 0.908 29.653 28.738 0.012 0.000 1.196 135 Q HN 0.266 nan 8.270 nan 0.000 0.402 136 P HA 0.057 nan 4.420 nan 0.000 0.272 136 P C -0.901 176.411 177.300 0.020 0.000 1.223 136 P CA 0.179 63.283 63.100 0.007 0.000 0.784 136 P CB 0.544 32.245 31.700 0.002 0.000 0.923 137 I N 1.117 121.704 120.570 0.030 0.000 2.304 137 I HA 0.136 4.305 4.170 -0.002 0.000 0.291 137 I C 0.913 177.066 176.117 0.061 0.000 1.018 137 I CA -0.362 60.967 61.300 0.048 0.000 1.260 137 I CB 0.955 38.994 38.000 0.065 0.000 1.390 137 I HN 0.306 nan 8.210 nan 0.000 0.475 138 S N 4.484 120.218 115.700 0.057 0.000 2.580 138 S HA 0.325 4.794 4.470 -0.002 0.000 0.274 138 S C 1.309 175.964 174.600 0.091 0.000 1.329 138 S CA -0.058 58.182 58.200 0.068 0.000 1.036 138 S CB 1.437 64.667 63.200 0.050 0.000 0.919 138 S HN 0.725 nan 8.310 nan 0.000 0.515 139 A N 3.370 126.271 122.820 0.136 0.000 2.019 139 A HA -0.066 4.253 4.320 -0.002 0.000 0.219 139 A C 1.656 179.285 177.584 0.075 0.000 1.164 139 A CA 1.655 53.780 52.037 0.146 0.000 0.644 139 A CB -0.639 18.549 19.000 0.315 0.000 0.805 139 A HN 0.895 nan 8.150 nan 0.000 0.449 140 D N 0.002 120.445 120.400 0.072 0.000 2.263 140 D HA -0.082 4.557 4.640 -0.002 0.000 0.208 140 D C 1.602 177.918 176.300 0.027 0.000 0.971 140 D CA 0.775 54.801 54.000 0.042 0.000 0.867 140 D CB -0.169 40.656 40.800 0.041 0.000 0.929 140 D HN 0.495 nan 8.370 nan 0.000 0.492 141 L N -0.313 120.930 121.223 0.033 0.000 2.554 141 L HA 0.065 4.404 4.340 -0.002 0.000 0.226 141 L C 0.742 177.620 176.870 0.013 0.000 1.137 141 L CA 0.327 55.183 54.840 0.027 0.000 0.863 141 L CB 0.187 42.268 42.059 0.037 0.000 0.985 141 L HN -0.111 nan 8.230 nan 0.000 0.451 142 L N 0.892 122.116 121.223 0.002 0.000 2.732 142 L HA 0.231 4.570 4.340 -0.002 0.000 0.246 142 L C -1.480 175.352 176.870 -0.062 0.000 1.407 142 L CA -0.834 53.989 54.840 -0.028 0.000 0.861 142 L CB 0.865 42.909 42.059 -0.025 0.000 1.161 142 L HN -0.162 nan 8.230 nan 0.000 0.510 143 P HA -0.103 nan 4.420 nan 0.000 0.223 143 P C 0.838 178.084 177.300 -0.090 0.000 1.151 143 P CA 0.950 64.012 63.100 -0.064 0.000 0.787 143 P CB 0.403 32.082 31.700 -0.035 0.000 0.788 144 S N -2.977 112.674 115.700 -0.082 0.000 2.855 144 S HA 0.221 4.690 4.470 -0.002 0.000 0.249 144 S C 0.272 174.836 174.600 -0.060 0.000 1.033 144 S CA -0.455 57.705 58.200 -0.067 0.000 1.038 144 S CB -0.621 62.561 63.200 -0.029 0.000 0.960 144 S HN -0.145 nan 8.310 nan 0.000 0.548 145 T N 2.383 116.859 114.554 -0.130 0.000 2.829 145 T HA 0.520 4.869 4.350 -0.002 0.000 0.282 145 T C -1.289 173.275 174.700 -0.228 0.000 0.990 145 T CA -0.098 61.933 62.100 -0.114 0.000 1.028 145 T CB 0.558 69.353 68.868 -0.122 0.000 0.951 145 T HN 0.328 nan 8.240 nan 0.000 0.460 146 Y N 2.221 122.421 120.300 -0.166 0.000 2.360 146 Y HA 0.458 5.007 4.550 -0.002 0.000 0.337 146 Y C 0.201 175.956 175.900 -0.243 0.000 1.039 146 Y CA -1.287 56.706 58.100 -0.179 0.000 1.109 146 Y CB 1.073 39.447 38.460 -0.145 0.000 1.201 146 Y HN 0.387 nan 8.280 nan 0.000 0.458 147 I N 3.366 123.847 120.570 -0.149 0.000 2.287 147 I HA 0.119 4.288 4.170 -0.002 0.000 0.290 147 I C 0.138 176.155 176.117 -0.168 0.000 1.069 147 I CA -0.876 60.242 61.300 -0.303 0.000 1.237 147 I CB 0.424 38.167 38.000 -0.429 0.000 1.418 147 I HN 0.635 nan 8.210 nan 0.000 0.481 148 E N 4.810 124.910 120.200 -0.167 0.000 2.465 148 E HA 0.279 4.628 4.350 -0.002 0.000 0.260 148 E C 1.236 177.782 176.600 -0.090 0.000 0.980 148 E CA 1.246 57.582 56.400 -0.106 0.000 0.927 148 E CB 0.370 30.001 29.700 -0.115 0.000 0.934 148 E HN 0.846 nan 8.360 nan 0.000 0.459 149 G N 3.289 112.059 108.800 -0.050 0.000 2.213 149 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.236 149 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.236 149 G C -0.042 174.857 174.900 -0.002 0.000 0.991 149 G CA 0.194 45.276 45.100 -0.029 0.000 0.629 149 G HN 0.450 nan 8.290 nan 0.000 0.517 150 L N 1.720 122.943 121.223 0.001 0.000 2.319 150 L HA 0.607 4.946 4.340 -0.002 0.000 0.267 150 L C -1.874 175.005 176.870 0.017 0.000 1.011 150 L CA -2.460 52.395 54.840 0.025 0.000 0.818 150 L CB 2.127 44.220 42.059 0.056 0.000 1.316 150 L HN -0.059 nan 8.230 nan 0.000 0.432 151 P HA 0.247 nan 4.420 nan 0.000 0.276 151 P C -1.505 175.813 177.300 0.030 0.000 1.252 151 P CA -0.418 62.703 63.100 0.034 0.000 0.802 151 P CB 1.406 33.124 31.700 0.031 0.000 1.035 152 Q N -0.729 119.093 119.800 0.037 0.000 2.511 152 Q HA 0.563 4.902 4.340 -0.002 0.000 0.289 152 Q C -0.405 175.612 176.000 0.028 0.000 1.021 152 Q CA -0.653 55.166 55.803 0.027 0.000 0.785 152 Q CB 2.446 31.200 28.738 0.026 0.000 1.472 152 Q HN 0.888 nan 8.270 nan 0.000 0.411 153 G N 1.677 110.489 108.800 0.019 0.000 2.796 153 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.571 153 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.571 153 G C -2.456 172.454 174.900 0.017 0.000 1.370 153 G CA -0.837 44.274 45.100 0.017 0.000 0.856 153 G HN 0.524 nan 8.290 nan 0.000 0.538 154 P HA 0.590 nan 4.420 nan 0.000 0.268 154 P C 0.581 177.891 177.300 0.017 0.000 1.204 154 P CA 1.997 65.104 63.100 0.013 0.000 0.768 154 P CB 0.371 32.077 31.700 0.010 0.000 0.842 160 T N 0.871 115.434 114.554 0.014 0.000 2.915 160 T HA -0.072 4.277 4.350 -0.002 0.000 0.269 160 T C 2.204 176.910 174.700 0.009 0.000 1.071 160 T CA 2.933 65.040 62.100 0.011 0.000 1.132 160 T CB -0.698 68.179 68.868 0.014 0.000 0.878 160 T HN 1.048 nan 8.240 nan 0.000 0.479 161 V N -0.435 119.485 119.914 0.009 0.000 2.688 161 V HA 0.010 4.129 4.120 -0.002 0.000 0.256 161 V C 0.744 176.842 176.094 0.007 0.000 1.084 161 V CA 0.937 63.241 62.300 0.007 0.000 1.103 161 V CB -0.552 31.274 31.823 0.005 0.000 0.688 161 V HN 0.312 nan 8.190 nan 0.000 0.480 162 Q N 0.084 119.889 119.800 0.007 0.000 2.235 162 Q HA 0.360 4.699 4.340 -0.002 0.000 0.256 162 Q C 0.817 176.826 176.000 0.014 0.000 0.951 162 Q CA -0.329 55.479 55.803 0.008 0.000 0.890 162 Q CB 1.985 30.726 28.738 0.005 0.000 1.279 162 Q HN 0.428 nan 8.270 nan 0.000 0.444 163 K N 1.377 121.793 120.400 0.026 0.000 2.032 163 K HA -0.255 4.064 4.320 -0.002 0.000 0.209 163 K C 1.450 178.080 176.600 0.051 0.000 1.048 163 K CA 1.844 58.168 56.287 0.062 0.000 0.927 163 K CB 0.276 32.826 32.500 0.084 0.000 0.712 163 K HN 0.496 nan 8.250 nan 0.000 0.441 164 E N -0.103 120.104 120.200 0.012 0.000 2.110 164 E HA -0.124 4.225 4.350 -0.002 0.000 0.193 164 E C 1.755 178.299 176.600 -0.094 0.000 0.988 164 E CA 1.806 58.175 56.400 -0.052 0.000 0.804 164 E CB -0.581 29.094 29.700 -0.043 0.000 0.745 164 E HN 0.415 nan 8.360 nan 0.000 0.458 165 G N 0.290 109.061 108.800 -0.049 0.000 2.418 165 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.217 165 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.217 165 G C 1.616 176.476 174.900 -0.067 0.000 1.158 165 G CA 1.109 46.181 45.100 -0.047 0.000 0.771 165 G HN 0.353 nan 8.290 nan 0.000 0.545 166 M N 0.316 119.891 119.600 -0.041 0.000 2.117 166 M HA 0.066 4.545 4.480 -0.002 0.000 0.262 166 M C 2.412 178.652 176.300 -0.101 0.000 1.065 166 M CA 1.572 56.854 55.300 -0.029 0.000 1.114 166 M CB -0.268 32.350 32.600 0.030 0.000 1.361 166 M HN 0.232 nan 8.290 nan 0.000 0.408 167 R N -0.146 120.238 120.500 -0.194 0.000 2.091 167 R HA -0.189 4.150 4.340 -0.002 0.000 0.238 167 R C 2.098 178.121 176.300 -0.462 0.000 1.136 167 R CA 1.940 57.743 56.100 -0.495 0.000 0.959 167 R CB -0.176 29.563 30.300 -0.935 0.000 0.856 167 R HN 0.374 nan 8.270 nan 0.000 0.437 168 K N 0.057 120.195 120.400 -0.437 0.000 2.057 168 K HA -0.150 4.169 4.320 -0.002 0.000 0.206 168 K C 2.333 178.477 176.600 -0.760 0.000 1.050 168 K CA 1.767 57.637 56.287 -0.694 0.000 0.935 168 K CB -0.024 32.148 32.500 -0.547 0.000 0.715 168 K HN 0.319 nan 8.250 nan 0.000 0.439 169 Q N -0.443 119.179 119.800 -0.296 0.000 2.061 169 Q HA -0.138 4.201 4.340 -0.002 0.000 0.204 169 Q C 2.267 178.243 176.000 -0.040 0.000 0.984 169 Q CA 1.537 57.309 55.803 -0.052 0.000 0.846 169 Q CB -0.268 28.481 28.738 0.019 0.000 0.902 169 Q HN 0.462 nan 8.270 nan 0.000 0.421 170 G N 1.084 109.827 108.800 -0.094 0.000 2.418 170 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.217 170 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.217 170 G C 1.387 176.276 174.900 -0.017 0.000 1.158 170 G CA 0.593 45.672 45.100 -0.035 0.000 0.771 170 G HN 0.227 nan 8.290 nan 0.000 0.545 171 L N -0.215 120.907 121.223 -0.167 0.000 2.046 171 L HA 0.104 4.443 4.340 -0.002 0.000 0.208 171 L C 2.474 179.403 176.870 0.097 0.000 1.077 171 L CA 1.426 56.202 54.840 -0.108 0.000 0.747 171 L CB -0.607 41.269 42.059 -0.305 0.000 0.896 171 L HN 0.160 nan 8.230 nan 0.000 0.432 172 F N -0.069 119.914 119.950 0.055 0.000 2.134 172 F HA -0.178 4.348 4.527 -0.002 0.000 0.299 172 F C 2.636 178.477 175.800 0.067 0.000 1.097 172 F CA 1.256 59.286 58.000 0.050 0.000 1.264 172 F CB -1.261 37.751 39.000 0.019 0.000 1.001 172 F HN 0.221 nan 8.300 nan 0.000 0.479 173 Q N -0.872 119.088 119.800 0.267 0.000 2.096 173 Q HA -0.264 4.075 4.340 -0.002 0.000 0.204 173 Q C 2.313 178.429 176.000 0.194 0.000 0.982 173 Q CA 1.735 57.649 55.803 0.185 0.000 0.850 173 Q CB -0.685 28.143 28.738 0.149 0.000 0.901 173 Q HN 0.618 nan 8.270 nan 0.000 0.422 174 W N 1.376 122.698 121.300 0.038 0.000 2.354 174 W HA -0.193 4.466 4.660 -0.002 0.000 0.315 174 W C 1.549 178.087 176.519 0.032 0.000 1.206 174 W CA 1.171 58.528 57.345 0.021 0.000 1.290 174 W CB -0.289 29.171 29.460 -0.001 0.000 1.152 174 W HN 0.142 nan 8.180 nan 0.000 0.489 175 L N 0.670 121.996 121.223 0.171 0.000 2.083 175 L HA -0.236 4.103 4.340 -0.002 0.000 0.209 175 L C 2.215 179.064 176.870 -0.035 0.000 1.083 175 L CA 1.527 56.393 54.840 0.044 0.000 0.752 175 L CB -0.976 41.194 42.059 0.185 0.000 0.899 175 L HN -0.134 nan 8.230 nan 0.000 0.433 176 D N -0.467 119.942 120.400 0.015 0.000 2.178 176 D HA -0.138 4.501 4.640 -0.002 0.000 0.201 176 D C 2.340 178.595 176.300 -0.074 0.000 0.980 176 D CA 1.677 55.666 54.000 -0.018 0.000 0.842 176 D CB 0.037 40.844 40.800 0.012 0.000 0.948 176 D HN 0.348 nan 8.370 nan 0.000 0.472 177 S N -0.633 114.993 115.700 -0.124 0.000 2.528 177 S HA 0.080 4.548 4.470 -0.002 0.000 0.219 177 S C 2.086 176.537 174.600 -0.248 0.000 0.985 177 S CA -0.080 58.023 58.200 -0.162 0.000 0.914 177 S CB -0.183 62.928 63.200 -0.148 0.000 0.776 177 S HN 0.164 nan 8.310 nan 0.000 0.526 178 L N 0.716 121.738 121.223 -0.335 0.000 2.023 178 L HA -0.028 4.311 4.340 -0.002 0.000 0.205 178 L C 3.081 179.851 176.870 -0.167 0.000 1.073 178 L CA 1.569 56.224 54.840 -0.310 0.000 0.745 178 L CB -0.700 41.162 42.059 -0.329 0.000 0.900 178 L HN 0.353 nan 8.230 nan 0.000 0.435 179 Q N 0.955 120.679 119.800 -0.126 0.000 2.084 179 Q HA -0.162 4.177 4.340 -0.002 0.000 0.202 179 Q C 1.843 177.804 176.000 -0.065 0.000 0.978 179 Q CA 1.799 57.557 55.803 -0.075 0.000 0.844 179 Q CB -0.298 28.408 28.738 -0.054 0.000 0.898 179 Q HN 0.519 nan 8.270 nan 0.000 0.426 180 I N 0.262 120.789 120.570 -0.071 0.000 3.564 180 I HA -0.048 4.121 4.170 -0.002 0.000 0.294 180 I C -0.376 175.704 176.117 -0.060 0.000 1.289 180 I CA 0.437 61.703 61.300 -0.057 0.000 1.325 180 I CB -0.249 37.720 38.000 -0.052 0.000 1.039 180 I HN 0.238 nan 8.210 nan 0.000 0.474 181 D N 0.715 121.068 120.400 -0.078 0.000 2.775 181 D HA -0.174 4.465 4.640 -0.002 0.000 0.235 181 D C 0.490 176.744 176.300 -0.077 0.000 1.120 181 D CA 0.286 54.241 54.000 -0.075 0.000 0.708 181 D CB -0.988 39.782 40.800 -0.050 0.000 1.084 181 D HN 0.223 nan 8.370 nan 0.000 0.434 182 N N -0.478 118.162 118.700 -0.099 0.000 2.280 182 N HA 0.226 4.965 4.740 -0.002 0.000 0.192 182 N C 0.616 176.061 175.510 -0.108 0.000 1.109 182 N CA 0.380 53.378 53.050 -0.087 0.000 0.855 182 N CB 0.475 38.915 38.487 -0.078 0.000 0.974 182 N HN 0.409 nan 8.380 nan 0.000 0.482 183 L N -1.196 119.935 121.223 -0.152 0.000 2.777 183 L HA 0.503 4.842 4.340 -0.002 0.000 0.241 183 L C 0.628 177.431 176.870 -0.112 0.000 1.854 183 L CA -0.581 54.157 54.840 -0.171 0.000 2.070 183 L CB 0.549 42.400 42.059 -0.346 0.000 2.441 183 L HN -0.038 nan 8.230 nan 0.000 0.587 184 T N -4.607 109.882 114.554 -0.109 0.000 2.864 184 T HA 0.201 4.550 4.350 -0.002 0.000 0.289 184 T C 0.490 175.153 174.700 -0.062 0.000 1.082 184 T CA -0.126 61.933 62.100 -0.069 0.000 1.009 184 T CB 1.476 70.301 68.868 -0.072 0.000 1.234 184 T HN 0.311 nan 8.240 nan 0.000 0.526 185 S N 0.568 116.241 115.700 -0.044 0.000 2.370 185 S HA 0.006 4.475 4.470 -0.002 0.000 0.226 185 S C -0.867 173.711 174.600 -0.037 0.000 1.033 185 S CA 1.514 59.705 58.200 -0.016 0.000 1.011 185 S CB -1.435 61.801 63.200 0.060 0.000 0.852 185 S HN 0.648 nan 8.310 nan 0.000 0.457 186 P HA -0.036 nan 4.420 nan 0.000 0.216 186 P C 0.792 178.191 177.300 0.164 0.000 1.153 186 P CA 1.198 64.277 63.100 -0.035 0.000 0.848 186 P CB -0.111 31.442 31.700 -0.244 0.000 0.787 187 D N -0.918 119.555 120.400 0.122 0.000 2.117 187 D HA -0.132 4.507 4.640 -0.002 0.000 0.197 187 D C 1.847 178.262 176.300 0.192 0.000 0.987 187 D CA 0.900 55.033 54.000 0.220 0.000 0.829 187 D CB -0.866 39.927 40.800 -0.012 0.000 0.961 187 D HN 0.036 nan 8.370 nan 0.000 0.460 188 L N 1.024 122.279 121.223 0.054 0.000 2.046 188 L HA -0.172 4.166 4.340 -0.002 0.000 0.208 188 L C 2.025 178.955 176.870 0.100 0.000 1.077 188 L CA 1.717 56.589 54.840 0.053 0.000 0.747 188 L CB -0.635 41.429 42.059 0.008 0.000 0.896 188 L HN -0.018 nan 8.230 nan 0.000 0.432 189 Q N -0.752 119.109 119.800 0.101 0.000 2.084 189 Q HA -0.172 4.167 4.340 -0.002 0.000 0.202 189 Q C 2.308 178.367 176.000 0.098 0.000 0.978 189 Q CA 1.801 57.665 55.803 0.101 0.000 0.844 189 Q CB -0.262 28.544 28.738 0.113 0.000 0.898 189 Q HN 0.536 nan 8.270 nan 0.000 0.426 190 L N 0.009 121.298 121.223 0.110 0.000 2.046 190 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 190 L C 2.373 179.292 176.870 0.081 0.000 1.077 190 L CA 1.257 56.119 54.840 0.037 0.000 0.747 190 L CB -0.692 41.361 42.059 -0.011 0.000 0.896 190 L HN 0.286 nan 8.230 nan 0.000 0.432 191 T N -0.538 114.136 114.554 0.199 0.000 2.708 191 T HA -0.157 4.192 4.350 -0.002 0.000 0.266 191 T C 1.998 176.768 174.700 0.117 0.000 1.037 191 T CA 1.346 63.578 62.100 0.220 0.000 1.146 191 T CB -0.261 68.816 68.868 0.348 0.000 0.865 191 T HN 0.065 nan 8.240 nan 0.000 0.435 192 V N 1.471 121.445 119.914 0.099 0.000 2.407 192 V HA -0.099 4.020 4.120 -0.002 0.000 0.248 192 V C 2.873 179.000 176.094 0.054 0.000 1.055 192 V CA 1.891 64.234 62.300 0.071 0.000 1.049 192 V CB -1.382 30.481 31.823 0.067 0.000 0.662 192 V HN 0.607 nan 8.190 nan 0.000 0.455 193 G N -0.279 108.549 108.800 0.046 0.000 2.440 193 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.218 193 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.218 193 G C 1.761 176.663 174.900 0.002 0.000 1.154 193 G CA 1.052 46.166 45.100 0.025 0.000 0.767 193 G HN 0.610 nan 8.290 nan 0.000 0.552 194 A N 0.106 122.923 122.820 -0.004 0.000 1.933 194 A HA 0.085 4.404 4.320 -0.002 0.000 0.218 194 A C 2.600 180.174 177.584 -0.016 0.000 1.175 194 A CA 1.769 53.789 52.037 -0.027 0.000 0.628 194 A CB -0.569 18.407 19.000 -0.041 0.000 0.814 194 A HN 0.259 nan 8.150 nan 0.000 0.444 195 V N 0.264 120.186 119.914 0.013 0.000 2.343 195 V HA -0.278 3.841 4.120 -0.002 0.000 0.247 195 V C 2.408 178.511 176.094 0.014 0.000 1.051 195 V CA 2.076 64.387 62.300 0.019 0.000 1.036 195 V CB -0.680 31.168 31.823 0.041 0.000 0.654 195 V HN 0.584 nan 8.190 nan 0.000 0.451 196 I N -0.385 120.199 120.570 0.023 0.000 2.226 196 I HA -0.190 3.979 4.170 -0.002 0.000 0.245 196 I C 2.333 178.410 176.117 -0.067 0.000 1.100 196 I CA 1.151 62.470 61.300 0.032 0.000 1.374 196 I CB -0.394 37.648 38.000 0.070 0.000 1.057 196 I HN 0.147 nan 8.210 nan 0.000 0.413 197 V N 0.555 120.421 119.914 -0.080 0.000 2.515 197 V HA -0.214 3.905 4.120 -0.002 0.000 0.250 197 V C 2.459 178.468 176.094 -0.142 0.000 1.058 197 V CA 1.575 63.793 62.300 -0.137 0.000 1.064 197 V CB -0.634 31.130 31.823 -0.099 0.000 0.675 197 V HN 0.402 nan 8.190 nan 0.000 0.461 198 E N 0.264 120.412 120.200 -0.087 0.000 2.085 198 E HA -0.251 4.098 4.350 -0.002 0.000 0.194 198 E C 2.197 178.750 176.600 -0.078 0.000 0.994 198 E CA 1.517 57.875 56.400 -0.069 0.000 0.801 198 E CB -0.138 29.540 29.700 -0.037 0.000 0.743 198 E HN 0.729 nan 8.360 nan 0.000 0.453 199 E N 0.304 120.462 120.200 -0.070 0.000 2.072 199 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 199 E C 2.219 178.701 176.600 -0.198 0.000 0.985 199 E CA 0.948 57.329 56.400 -0.033 0.000 0.801 199 E CB -0.128 29.633 29.700 0.102 0.000 0.750 199 E HN 0.227 nan 8.360 nan 0.000 0.452 200 M N 0.300 119.575 119.600 -0.542 0.000 2.086 200 M HA -0.165 4.314 4.480 -0.002 0.000 0.261 200 M C 2.319 178.391 176.300 -0.380 0.000 1.067 200 M CA 1.571 56.316 55.300 -0.926 0.000 1.116 200 M CB -0.276 31.786 32.600 -0.897 0.000 1.348 200 M HN -0.005 nan 8.290 nan 0.000 0.407 201 R N 0.092 120.453 120.500 -0.232 0.000 2.115 201 R HA -0.033 4.306 4.340 -0.002 0.000 0.230 201 R C 2.349 178.611 176.300 -0.064 0.000 1.111 201 R CA 1.254 57.282 56.100 -0.120 0.000 0.976 201 R CB -0.463 29.780 30.300 -0.093 0.000 0.870 201 R HN 0.376 nan 8.270 nan 0.000 0.445 202 A N 1.318 124.103 122.820 -0.058 0.000 1.898 202 A HA -0.084 4.235 4.320 -0.002 0.000 0.216 202 A C 2.365 179.956 177.584 0.011 0.000 1.181 202 A CA 1.587 53.616 52.037 -0.013 0.000 0.620 202 A CB -0.553 18.448 19.000 0.001 0.000 0.819 202 A HN 0.373 nan 8.150 nan 0.000 0.442 203 A N -0.007 122.827 122.820 0.025 0.000 1.902 203 A HA -0.072 4.247 4.320 -0.002 0.000 0.217 203 A C 2.119 179.737 177.584 0.057 0.000 1.181 203 A CA 1.491 53.580 52.037 0.086 0.000 0.623 203 A CB -0.603 18.532 19.000 0.225 0.000 0.818 203 A HN 0.491 nan 8.150 nan 0.000 0.443 204 I N -0.638 119.947 120.570 0.026 0.000 2.179 204 I HA -0.277 3.892 4.170 -0.002 0.000 0.242 204 I C 2.607 178.749 176.117 0.041 0.000 1.088 204 I CA 1.950 63.277 61.300 0.045 0.000 1.357 204 I CB -0.313 37.710 38.000 0.038 0.000 1.051 204 I HN 0.569 nan 8.210 nan 0.000 0.409 205 E N 1.252 121.470 120.200 0.030 0.000 2.072 205 E HA -0.271 4.078 4.350 -0.002 0.000 0.191 205 E C 2.415 179.008 176.600 -0.012 0.000 0.985 205 E CA 1.029 57.442 56.400 0.022 0.000 0.801 205 E CB -0.051 29.663 29.700 0.023 0.000 0.750 205 E HN 0.278 nan 8.360 nan 0.000 0.452 206 R N 0.394 120.893 120.500 -0.002 0.000 2.092 206 R HA -0.136 4.203 4.340 -0.002 0.000 0.231 206 R C 1.539 177.824 176.300 -0.024 0.000 1.119 206 R CA 1.819 57.914 56.100 -0.008 0.000 0.970 206 R CB 0.018 30.324 30.300 0.010 0.000 0.864 206 R HN 0.232 nan 8.270 nan 0.000 0.440 207 E N -1.176 119.013 120.200 -0.018 0.000 2.447 207 E HA -0.021 4.328 4.350 -0.002 0.000 0.195 207 E C 1.123 177.673 176.600 -0.084 0.000 1.028 207 E CA 1.163 57.547 56.400 -0.028 0.000 0.876 207 E CB 0.837 30.544 29.700 0.013 0.000 0.885 207 E HN 0.518 nan 8.360 nan 0.000 0.500 208 T N -4.767 109.699 114.554 -0.146 0.000 2.980 208 T HA 0.295 4.644 4.350 -0.002 0.000 0.252 208 T C 1.579 175.916 174.700 -0.605 0.000 0.962 208 T CA 0.479 62.358 62.100 -0.367 0.000 0.932 208 T CB 0.948 69.621 68.868 -0.326 0.000 1.188 208 T HN 0.164 nan 8.240 nan 0.000 0.500 209 G N 1.249 109.855 108.800 -0.323 0.000 2.176 209 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.253 209 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.253 209 G C -0.052 174.802 174.900 -0.076 0.000 0.979 209 G CA -0.100 44.862 45.100 -0.230 0.000 0.641 209 G HN 0.621 nan 8.290 nan 0.000 0.530 210 F N 1.359 121.354 119.950 0.075 0.000 2.394 210 F HA 0.569 5.095 4.527 -0.002 0.000 0.340 210 F C 0.999 176.840 175.800 0.068 0.000 1.105 210 F CA -0.902 57.160 58.000 0.104 0.000 1.124 210 F CB 0.979 40.088 39.000 0.180 0.000 1.145 210 F HN 0.013 nan 8.300 nan 0.000 0.505 211 Q N 2.368 122.327 119.800 0.264 0.000 2.214 211 Q HA 0.599 4.938 4.340 -0.002 0.000 0.251 211 Q C -0.710 175.348 176.000 0.096 0.000 0.936 211 Q CA -0.781 55.098 55.803 0.128 0.000 0.894 211 Q CB 2.161 30.941 28.738 0.070 0.000 1.252 211 Q HN 0.865 nan 8.270 nan 0.000 0.448 212 C N -1.600 117.719 119.300 0.031 0.000 3.318 212 C HA 0.848 5.307 4.460 -0.002 0.000 0.322 212 C C -0.485 174.480 174.990 -0.043 0.000 1.398 212 C CA -0.802 58.211 59.018 -0.009 0.000 1.339 212 C CB 1.566 29.290 27.740 -0.026 0.000 1.668 212 C HN 0.764 nan 8.230 nan 0.000 0.462 213 S N -0.084 115.580 115.700 -0.060 0.000 2.689 213 S HA 0.999 5.468 4.470 -0.002 0.000 0.306 213 S C -0.301 174.249 174.600 -0.084 0.000 1.104 213 S CA 0.002 58.159 58.200 -0.070 0.000 0.973 213 S CB 1.689 64.845 63.200 -0.072 0.000 1.121 213 S HN 1.752 nan 8.310 nan 0.000 0.523 214 A N 0.235 123.006 122.820 -0.082 0.000 2.606 214 A HA 0.849 5.168 4.320 -0.002 0.000 0.293 214 A C -0.539 176.996 177.584 -0.081 0.000 1.082 214 A CA -0.563 51.420 52.037 -0.091 0.000 0.685 214 A CB 1.379 20.323 19.000 -0.094 0.000 1.284 214 A HN 1.007 nan 8.150 nan 0.000 0.408 215 G N 0.014 108.766 108.800 -0.079 0.000 2.513 215 G HA2 0.618 4.577 3.960 -0.002 0.000 0.317 215 G HA3 0.618 4.577 3.960 -0.002 0.000 0.317 215 G C -1.333 173.530 174.900 -0.061 0.000 1.277 215 G CA -0.398 44.662 45.100 -0.066 0.000 0.955 215 G HN 0.539 nan 8.290 nan 0.000 0.484 216 I N 1.374 121.896 120.570 -0.080 0.000 2.436 216 I HA 0.675 4.844 4.170 -0.002 0.000 0.289 216 I C 0.316 176.356 176.117 -0.128 0.000 1.010 216 I CA -0.223 61.024 61.300 -0.089 0.000 1.098 216 I CB 1.917 39.858 38.000 -0.098 0.000 1.266 216 I HN 0.520 nan 8.210 nan 0.000 0.434 217 S N 2.142 117.766 115.700 -0.128 0.000 2.873 217 S HA 0.431 4.899 4.470 -0.002 0.000 0.303 217 S C 0.073 174.533 174.600 -0.233 0.000 1.222 217 S CA -0.439 57.637 58.200 -0.207 0.000 0.923 217 S CB 0.747 63.890 63.200 -0.095 0.000 1.286 217 S HN 0.650 nan 8.310 nan 0.000 0.571 218 H N 0.943 120.024 119.070 0.018 0.000 2.575 218 H HA 0.332 4.887 4.556 -0.002 0.000 0.267 218 H C -0.066 175.274 175.328 0.019 0.000 0.966 218 H CA 0.624 56.685 56.048 0.021 0.000 1.165 218 H CB -0.092 29.678 29.762 0.013 0.000 1.433 218 H HN 0.569 nan 8.280 nan 0.000 0.544 219 N N -1.353 117.407 118.700 0.100 0.000 2.934 219 N HA 0.104 4.843 4.740 -0.002 0.000 0.253 219 N C 0.318 175.867 175.510 0.064 0.000 1.466 219 N CA -0.763 52.325 53.050 0.063 0.000 0.858 219 N CB 1.471 39.970 38.487 0.020 0.000 1.459 219 N HN -0.328 nan 8.380 nan 0.000 0.532 220 K N -0.365 120.044 120.400 0.015 0.000 2.057 220 K HA -0.047 4.272 4.320 -0.002 0.000 0.207 220 K C 1.337 178.011 176.600 0.124 0.000 1.049 220 K CA 1.490 57.764 56.287 -0.021 0.000 0.931 220 K CB -0.360 31.875 32.500 -0.441 0.000 0.714 220 K HN 0.344 nan 8.250 nan 0.000 0.440 221 V N 2.118 122.093 119.914 0.102 0.000 2.295 221 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 221 V C 2.293 178.476 176.094 0.148 0.000 1.049 221 V CA 1.621 64.014 62.300 0.156 0.000 1.024 221 V CB -0.406 31.523 31.823 0.177 0.000 0.648 221 V HN 0.275 nan 8.190 nan 0.000 0.447 222 L N -0.150 121.140 121.223 0.112 0.000 2.141 222 L HA -0.107 4.232 4.340 -0.002 0.000 0.209 222 L C 2.695 179.604 176.870 0.065 0.000 1.094 222 L CA 1.316 56.206 54.840 0.083 0.000 0.763 222 L CB -0.755 41.318 42.059 0.025 0.000 0.908 222 L HN 0.367 nan 8.230 nan 0.000 0.437 223 A N 0.141 123.016 122.820 0.091 0.000 1.902 223 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 223 A C 2.421 180.052 177.584 0.079 0.000 1.181 223 A CA 1.820 53.906 52.037 0.082 0.000 0.623 223 A CB -0.390 18.698 19.000 0.145 0.000 0.818 223 A HN 0.302 nan 8.150 nan 0.000 0.443 224 K N -0.727 119.766 120.400 0.155 0.000 2.025 224 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 224 K C 1.945 178.575 176.600 0.050 0.000 1.049 224 K CA 1.524 57.873 56.287 0.102 0.000 0.933 224 K CB -0.300 32.316 32.500 0.194 0.000 0.714 224 K HN 0.326 nan 8.250 nan 0.000 0.438 225 L N 1.222 122.488 121.223 0.072 0.000 2.042 225 L HA -0.121 4.218 4.340 -0.002 0.000 0.210 225 L C 2.237 179.116 176.870 0.015 0.000 1.076 225 L CA 2.136 57.008 54.840 0.054 0.000 0.749 225 L CB -0.742 41.379 42.059 0.103 0.000 0.893 225 L HN 0.236 nan 8.230 nan 0.000 0.432 226 A N -1.454 121.368 122.820 0.002 0.000 1.933 226 A HA -0.279 4.040 4.320 -0.002 0.000 0.218 226 A C 2.539 180.090 177.584 -0.055 0.000 1.175 226 A CA 1.643 53.658 52.037 -0.037 0.000 0.628 226 A CB -1.639 17.330 19.000 -0.052 0.000 0.814 226 A HN 0.689 nan 8.150 nan 0.000 0.444 227 C N -0.531 118.740 119.300 -0.048 0.000 2.401 227 C HA -0.045 4.414 4.460 -0.002 0.000 0.276 227 C C 2.804 177.755 174.990 -0.065 0.000 1.233 227 C CA 1.361 60.340 59.018 -0.065 0.000 1.753 227 C CB -1.512 26.182 27.740 -0.077 0.000 2.029 227 C HN 0.603 nan 8.230 nan 0.000 0.478 228 G N -0.362 108.408 108.800 -0.050 0.000 2.650 228 G HA2 0.060 4.019 3.960 -0.002 0.000 0.214 228 G HA3 0.060 4.019 3.960 -0.002 0.000 0.214 228 G C 1.513 176.374 174.900 -0.065 0.000 1.136 228 G CA 0.298 45.370 45.100 -0.046 0.000 0.789 228 G HN 0.594 nan 8.290 nan 0.000 0.536 229 L N 0.013 121.184 121.223 -0.086 0.000 2.141 229 L HA 0.045 4.384 4.340 -0.002 0.000 0.209 229 L C 1.413 178.166 176.870 -0.195 0.000 1.094 229 L CA 0.793 55.561 54.840 -0.120 0.000 0.763 229 L CB -0.051 41.936 42.059 -0.119 0.000 0.908 229 L HN 0.151 nan 8.230 nan 0.000 0.437 230 N N -0.583 117.983 118.700 -0.223 0.000 2.377 230 N HA 0.110 4.849 4.740 -0.002 0.000 0.259 230 N C -0.210 175.170 175.510 -0.217 0.000 1.332 230 N CA -0.030 52.818 53.050 -0.337 0.000 0.877 230 N CB 0.950 39.055 38.487 -0.637 0.000 1.299 230 N HN 0.174 nan 8.380 nan 0.000 0.501 231 K N 2.309 122.627 120.400 -0.137 0.000 2.414 231 K HA 0.135 4.453 4.320 -0.002 0.000 0.272 231 K C -2.072 174.417 176.600 -0.185 0.000 0.993 231 K CA -0.646 55.570 56.287 -0.118 0.000 0.964 231 K CB 0.589 33.082 32.500 -0.012 0.000 0.925 231 K HN 0.041 nan 8.250 nan 0.000 0.487 232 P HA 0.174 nan 4.420 nan 0.000 0.285 232 P C -1.038 176.121 177.300 -0.236 0.000 1.285 232 P CA -0.457 62.394 63.100 -0.414 0.000 0.854 232 P CB 0.643 31.780 31.700 -0.938 0.000 1.180 233 N N -0.452 118.153 118.700 -0.159 0.000 2.721 233 N HA -0.162 4.577 4.740 -0.002 0.000 0.249 233 N C -0.870 174.608 175.510 -0.053 0.000 1.072 233 N CA 0.853 53.850 53.050 -0.088 0.000 0.710 233 N CB -0.704 37.733 38.487 -0.083 0.000 0.993 233 N HN 0.387 nan 8.380 nan 0.000 0.547 234 R N -0.104 120.366 120.500 -0.050 0.000 2.764 234 R HA 0.426 4.765 4.340 -0.002 0.000 0.270 234 R C -0.448 175.844 176.300 -0.014 0.000 1.014 234 R CA -0.641 55.462 56.100 0.005 0.000 0.904 234 R CB 1.320 31.654 30.300 0.057 0.000 1.236 234 R HN 0.510 nan 8.270 nan 0.000 0.466 235 Q N -0.168 119.644 119.800 0.020 0.000 2.394 235 Q HA 0.708 5.046 4.340 -0.002 0.000 0.273 235 Q C -1.110 174.893 176.000 0.004 0.000 1.089 235 Q CA -0.852 54.940 55.803 -0.019 0.000 0.812 235 Q CB 2.433 31.144 28.738 -0.046 0.000 1.353 235 Q HN 0.388 nan 8.270 nan 0.000 0.438 236 T N 2.256 116.783 114.554 -0.045 0.000 2.848 236 T HA 0.421 4.770 4.350 -0.002 0.000 0.285 236 T C -0.951 173.680 174.700 -0.114 0.000 0.995 236 T CA -0.701 61.364 62.100 -0.058 0.000 0.970 236 T CB 1.110 69.930 68.868 -0.081 0.000 0.976 236 T HN 0.598 nan 8.240 nan 0.000 0.441 237 L N 4.109 125.227 121.223 -0.175 0.000 2.265 237 L HA 0.673 5.012 4.340 -0.002 0.000 0.289 237 L C -1.058 175.647 176.870 -0.274 0.000 1.033 237 L CA -0.640 54.050 54.840 -0.250 0.000 0.814 237 L CB 0.565 42.400 42.059 -0.374 0.000 1.203 237 L HN 0.404 nan 8.230 nan 0.000 0.423 238 V N 4.888 124.675 119.914 -0.213 0.000 2.311 238 V HA 0.294 4.413 4.120 -0.002 0.000 0.275 238 V C 0.384 176.376 176.094 -0.169 0.000 1.022 238 V CA -0.380 61.808 62.300 -0.185 0.000 0.830 238 V CB 1.354 33.099 31.823 -0.131 0.000 1.012 238 V HN 0.926 nan 8.190 nan 0.000 0.452 239 S N 2.675 118.286 115.700 -0.148 0.000 2.632 239 S HA 0.213 4.682 4.470 -0.002 0.000 0.267 239 S C 1.157 175.801 174.600 0.073 0.000 1.276 239 S CA -0.040 58.169 58.200 0.015 0.000 0.998 239 S CB 0.898 64.188 63.200 0.151 0.000 0.953 239 S HN 0.774 nan 8.310 nan 0.000 0.547 240 H N 1.707 120.851 119.070 0.125 0.000 2.387 240 H HA 0.016 4.571 4.556 -0.002 0.000 0.299 240 H C 2.089 177.403 175.328 -0.024 0.000 1.099 240 H CA 2.247 58.321 56.048 0.044 0.000 1.315 240 H CB -0.853 28.931 29.762 0.038 0.000 1.380 240 H HN 0.780 nan 8.280 nan 0.000 0.513 241 G N -1.015 107.809 108.800 0.041 0.000 2.443 241 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.219 241 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.219 241 G C 1.825 176.675 174.900 -0.084 0.000 1.131 241 G CA 0.949 46.038 45.100 -0.019 0.000 0.775 241 G HN 0.574 nan 8.290 nan 0.000 0.547 242 S N -0.074 115.571 115.700 -0.091 0.000 2.522 242 S HA 0.052 4.521 4.470 -0.002 0.000 0.227 242 S C 2.149 176.620 174.600 -0.214 0.000 0.986 242 S CA 0.828 58.957 58.200 -0.119 0.000 0.929 242 S CB 0.105 63.237 63.200 -0.114 0.000 0.769 242 S HN 0.068 nan 8.310 nan 0.000 0.529 243 V N 3.055 122.766 119.914 -0.338 0.000 2.295 243 V HA -0.046 4.073 4.120 -0.002 0.000 0.246 243 V C -0.261 175.586 176.094 -0.412 0.000 1.049 243 V CA 1.813 63.777 62.300 -0.560 0.000 1.024 243 V CB -1.693 29.688 31.823 -0.737 0.000 0.648 243 V HN 0.379 nan 8.190 nan 0.000 0.447 244 P HA -0.201 nan 4.420 nan 0.000 0.214 244 P C 1.826 179.086 177.300 -0.068 0.000 1.163 244 P CA 1.606 64.628 63.100 -0.131 0.000 0.889 244 P CB -0.072 31.563 31.700 -0.108 0.000 0.790 245 Q N -1.337 118.416 119.800 -0.079 0.000 2.083 245 Q HA -0.116 4.222 4.340 -0.002 0.000 0.198 245 Q C 2.151 178.129 176.000 -0.037 0.000 0.969 245 Q CA 0.893 56.665 55.803 -0.052 0.000 0.838 245 Q CB -0.839 27.869 28.738 -0.051 0.000 0.900 245 Q HN 0.169 nan 8.270 nan 0.000 0.436 246 L N -0.017 121.177 121.223 -0.049 0.000 2.046 246 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 246 L C 1.780 178.764 176.870 0.191 0.000 1.077 246 L CA 1.735 56.583 54.840 0.013 0.000 0.747 246 L CB -0.444 41.583 42.059 -0.053 0.000 0.896 246 L HN 0.150 nan 8.230 nan 0.000 0.432 247 F N -0.962 118.938 119.950 -0.085 0.000 2.615 247 F HA -0.099 4.427 4.527 -0.002 0.000 0.297 247 F C 2.531 178.290 175.800 -0.069 0.000 1.124 247 F CA 0.270 58.231 58.000 -0.065 0.000 1.451 247 F CB -0.120 38.844 39.000 -0.060 0.000 1.103 247 F HN 0.318 nan 8.300 nan 0.000 0.569 248 S N 0.001 115.747 115.700 0.077 0.000 2.399 248 S HA -0.224 4.245 4.470 -0.002 0.000 0.231 248 S C 1.220 175.660 174.600 -0.268 0.000 1.022 248 S CA 0.998 59.181 58.200 -0.029 0.000 0.983 248 S CB -0.314 62.859 63.200 -0.046 0.000 0.803 248 S HN 0.515 nan 8.310 nan 0.000 0.480 249 Q N -0.230 119.331 119.800 -0.398 0.000 2.135 249 Q HA 0.410 4.749 4.340 -0.002 0.000 0.231 249 Q C -0.764 174.902 176.000 -0.557 0.000 0.817 249 Q CA -0.297 54.939 55.803 -0.944 0.000 1.073 249 Q CB 0.643 29.034 28.738 -0.578 0.000 1.176 249 Q HN 0.481 nan 8.270 nan 0.000 0.478 250 M N 2.268 121.765 119.600 -0.171 0.000 2.084 250 M HA 0.336 4.815 4.480 -0.002 0.000 0.351 250 M C -2.641 173.751 176.300 0.153 0.000 1.240 250 M CA -2.231 53.069 55.300 -0.001 0.000 1.083 250 M CB 0.777 33.360 32.600 -0.028 0.000 1.593 250 M HN -0.239 nan 8.290 nan 0.000 0.463 251 P HA 0.052 nan 4.420 nan 0.000 0.264 251 P C 0.649 177.948 177.300 -0.001 0.000 1.193 251 P CA 0.307 63.485 63.100 0.130 0.000 0.763 251 P CB 0.369 32.114 31.700 0.075 0.000 0.810 252 I N 3.374 123.919 120.570 -0.041 0.000 2.335 252 I HA -0.294 3.875 4.170 -0.002 0.000 0.251 252 I C 2.319 178.391 176.117 -0.075 0.000 1.129 252 I CA 1.495 62.741 61.300 -0.090 0.000 1.402 252 I CB -0.387 37.556 38.000 -0.097 0.000 1.069 252 I HN 0.455 nan 8.210 nan 0.000 0.424 253 R N 0.846 121.311 120.500 -0.057 0.000 2.285 253 R HA -0.097 4.242 4.340 -0.002 0.000 0.213 253 R C 1.637 177.914 176.300 -0.037 0.000 1.068 253 R CA 0.772 56.843 56.100 -0.049 0.000 1.004 253 R CB -0.305 29.968 30.300 -0.045 0.000 0.873 253 R HN 0.176 nan 8.270 nan 0.000 0.467 254 K N 0.570 120.948 120.400 -0.036 0.000 2.366 254 K HA 0.084 4.402 4.320 -0.002 0.000 0.198 254 K C 0.265 176.856 176.600 -0.014 0.000 1.044 254 K CA 0.221 56.493 56.287 -0.024 0.000 0.973 254 K CB 0.021 32.510 32.500 -0.019 0.000 0.767 254 K HN 0.146 nan 8.250 nan 0.000 0.475 255 I N 1.586 122.140 120.570 -0.026 0.000 2.474 255 I HA 0.065 4.234 4.170 -0.002 0.000 0.287 255 I C 0.882 177.041 176.117 0.070 0.000 1.048 255 I CA -0.688 60.623 61.300 0.019 0.000 1.383 255 I CB 0.580 38.571 38.000 -0.015 0.000 1.412 255 I HN -0.063 nan 8.210 nan 0.000 0.531 256 R N 4.691 125.259 120.500 0.113 0.000 2.504 256 R HA 0.077 4.415 4.340 -0.002 0.000 0.291 256 R C 0.988 177.328 176.300 0.065 0.000 0.974 256 R CA 1.307 57.465 56.100 0.096 0.000 1.077 256 R CB 0.101 30.481 30.300 0.133 0.000 0.926 256 R HN 0.978 nan 8.270 nan 0.000 0.407 257 S N 2.102 117.784 115.700 -0.031 0.000 2.659 257 S HA -0.159 4.310 4.470 -0.002 0.000 0.264 257 S C 0.331 174.852 174.600 -0.133 0.000 1.310 257 S CA 1.003 59.121 58.200 -0.136 0.000 1.262 257 S CB -1.525 61.487 63.200 -0.315 0.000 1.548 257 S HN 0.651 nan 8.310 nan 0.000 0.657 258 L N 0.930 122.120 121.223 -0.056 0.000 2.808 258 L HA 0.450 4.788 4.340 -0.002 0.000 0.246 258 L C 2.211 179.044 176.870 -0.060 0.000 1.153 258 L CA 0.403 55.208 54.840 -0.059 0.000 0.956 258 L CB -0.109 41.941 42.059 -0.014 0.000 1.270 258 L HN 0.471 nan 8.230 nan 0.000 0.528 259 G N -0.073 108.695 108.800 -0.055 0.000 2.744 259 G HA2 0.141 4.099 3.960 -0.002 0.000 0.211 259 G HA3 0.141 4.099 3.960 -0.002 0.000 0.211 259 G C 0.782 175.648 174.900 -0.057 0.000 1.143 259 G CA 0.619 45.688 45.100 -0.051 0.000 0.788 259 G HN 0.429 nan 8.290 nan 0.000 0.534 260 G N -0.061 108.700 108.800 -0.065 0.000 3.194 260 G HA2 0.332 4.291 3.960 -0.002 0.000 0.160 260 G HA3 0.332 4.291 3.960 -0.002 0.000 0.160 260 G C 0.962 175.826 174.900 -0.059 0.000 1.267 260 G CA -0.180 44.884 45.100 -0.060 0.000 0.962 260 G HN 0.132 nan 8.290 nan 0.000 0.612 261 K N -0.719 119.650 120.400 -0.052 0.000 2.057 261 K HA -0.058 4.261 4.320 -0.002 0.000 0.207 261 K C 2.432 179.005 176.600 -0.046 0.000 1.049 261 K CA 1.027 57.289 56.287 -0.041 0.000 0.931 261 K CB -0.355 32.127 32.500 -0.030 0.000 0.714 261 K HN 0.192 nan 8.250 nan 0.000 0.440 262 L N 1.234 122.418 121.223 -0.065 0.000 2.012 262 L HA -0.101 4.238 4.340 -0.002 0.000 0.210 262 L C 2.170 178.955 176.870 -0.141 0.000 1.073 262 L CA 2.164 56.949 54.840 -0.092 0.000 0.748 262 L CB -1.137 40.847 42.059 -0.124 0.000 0.891 262 L HN 0.209 nan 8.230 nan 0.000 0.431 263 G N -1.136 107.591 108.800 -0.122 0.000 2.440 263 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.218 263 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.218 263 G C 1.601 176.437 174.900 -0.106 0.000 1.154 263 G CA 0.927 45.954 45.100 -0.123 0.000 0.767 263 G HN 0.680 nan 8.290 nan 0.000 0.552 264 A N 1.228 124.003 122.820 -0.075 0.000 1.933 264 A HA -0.029 4.290 4.320 -0.002 0.000 0.218 264 A C 2.755 180.316 177.584 -0.039 0.000 1.175 264 A CA 2.586 54.590 52.037 -0.055 0.000 0.628 264 A CB -0.709 18.267 19.000 -0.041 0.000 0.814 264 A HN 0.751 nan 8.150 nan 0.000 0.444 265 S N -0.486 115.201 115.700 -0.021 0.000 2.383 265 S HA -0.097 4.372 4.470 -0.002 0.000 0.227 265 S C 1.743 176.396 174.600 0.088 0.000 1.026 265 S CA 1.278 59.511 58.200 0.056 0.000 0.981 265 S CB -0.867 62.412 63.200 0.133 0.000 0.818 265 S HN 0.229 nan 8.310 nan 0.000 0.472 266 V N 2.281 122.131 119.914 -0.106 0.000 2.343 266 V HA -0.138 3.981 4.120 -0.002 0.000 0.247 266 V C 2.471 178.521 176.094 -0.073 0.000 1.051 266 V CA 1.939 64.105 62.300 -0.222 0.000 1.036 266 V CB -0.730 30.835 31.823 -0.430 0.000 0.654 266 V HN 0.506 nan 8.190 nan 0.000 0.451 267 I N -0.235 120.288 120.570 -0.079 0.000 2.202 267 I HA -0.230 3.939 4.170 -0.002 0.000 0.242 267 I C 2.529 178.618 176.117 -0.045 0.000 1.091 267 I CA 1.702 62.961 61.300 -0.068 0.000 1.368 267 I CB -0.388 37.565 38.000 -0.079 0.000 1.058 267 I HN 0.370 nan 8.210 nan 0.000 0.410 268 E N 0.940 121.121 120.200 -0.032 0.000 2.047 268 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 268 E C 2.281 178.859 176.600 -0.036 0.000 0.987 268 E CA 1.228 57.611 56.400 -0.028 0.000 0.799 268 E CB -0.040 29.649 29.700 -0.018 0.000 0.752 268 E HN 0.450 nan 8.360 nan 0.000 0.449 269 I N 0.786 121.335 120.570 -0.034 0.000 2.315 269 I HA -0.215 3.954 4.170 -0.002 0.000 0.248 269 I C 2.089 178.091 176.117 -0.191 0.000 1.117 269 I CA 0.979 62.203 61.300 -0.126 0.000 1.404 269 I CB -0.032 37.858 38.000 -0.183 0.000 1.071 269 I HN 0.111 nan 8.210 nan 0.000 0.419 270 L N 0.117 121.260 121.223 -0.133 0.000 2.477 270 L HA 0.207 4.546 4.340 -0.002 0.000 0.220 270 L C 1.356 178.235 176.870 0.015 0.000 1.106 270 L CA 0.490 55.242 54.840 -0.146 0.000 0.851 270 L CB -0.396 41.520 42.059 -0.238 0.000 0.994 270 L HN 0.455 nan 8.230 nan 0.000 0.462 271 G N 2.199 110.996 108.800 -0.006 0.000 2.272 271 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.280 271 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.280 271 G C 0.020 174.933 174.900 0.023 0.000 1.067 271 G CA 0.678 45.784 45.100 0.010 0.000 0.902 271 G HN 0.494 nan 8.290 nan 0.000 0.500 272 I N -5.411 115.161 120.570 0.002 0.000 3.108 272 I HA 0.837 5.006 4.170 -0.002 0.000 0.312 272 I C 0.537 176.577 176.117 -0.129 0.000 1.095 272 I CA -1.383 59.906 61.300 -0.018 0.000 1.000 272 I CB 1.672 39.719 38.000 0.079 0.000 1.229 272 I HN -0.044 nan 8.210 nan 0.000 0.454 273 E N 0.750 120.789 120.200 -0.268 0.000 2.414 273 E HA 0.215 4.563 4.350 -0.002 0.000 0.208 273 E C -0.832 175.484 176.600 -0.473 0.000 0.820 273 E CA 0.061 56.164 56.400 -0.495 0.000 1.143 273 E CB 0.686 29.846 29.700 -0.899 0.000 1.150 273 E HN 0.572 nan 8.360 nan 0.000 0.540 274 Y N -0.081 120.205 120.300 -0.023 0.000 2.487 274 Y HA 0.210 4.759 4.550 -0.002 0.000 0.337 274 Y C 1.300 177.154 175.900 -0.077 0.000 1.076 274 Y CA -1.232 56.837 58.100 -0.052 0.000 1.115 274 Y CB 1.054 39.499 38.460 -0.026 0.000 1.235 274 Y HN -0.163 nan 8.280 nan 0.000 0.468 275 M N 1.197 120.794 119.600 -0.006 0.000 2.106 275 M HA -0.151 4.328 4.480 -0.002 0.000 0.259 275 M C 2.089 178.370 176.300 -0.031 0.000 1.068 275 M CA 1.838 57.018 55.300 -0.200 0.000 1.100 275 M CB -1.444 30.693 32.600 -0.772 0.000 1.351 275 M HN 1.073 nan 8.290 nan 0.000 0.404 276 G N -0.440 108.412 108.800 0.087 0.000 2.432 276 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.219 276 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.219 276 G C 1.415 176.382 174.900 0.111 0.000 1.135 276 G CA 0.626 45.811 45.100 0.142 0.000 0.767 276 G HN 0.553 nan 8.290 nan 0.000 0.550 277 E N -0.118 120.161 120.200 0.131 0.000 2.333 277 E HA 0.009 4.358 4.350 -0.002 0.000 0.198 277 E C 2.303 179.016 176.600 0.187 0.000 1.007 277 E CA 0.035 56.514 56.400 0.131 0.000 0.845 277 E CB -0.122 29.668 29.700 0.149 0.000 0.766 277 E HN 0.413 nan 8.360 nan 0.000 0.507 278 L N 0.868 122.212 121.223 0.203 0.000 2.275 278 L HA -0.133 4.205 4.340 -0.002 0.000 0.215 278 L C 2.649 179.680 176.870 0.268 0.000 1.119 278 L CA 1.329 56.359 54.840 0.318 0.000 0.790 278 L CB -0.586 41.568 42.059 0.159 0.000 0.919 278 L HN 0.289 nan 8.230 nan 0.000 0.443 279 T N -3.267 111.347 114.554 0.100 0.000 3.007 279 T HA -0.206 4.142 4.350 -0.002 0.000 0.270 279 T C 1.497 176.200 174.700 0.004 0.000 1.107 279 T CA 0.886 62.994 62.100 0.014 0.000 1.118 279 T CB -0.247 68.609 68.868 -0.021 0.000 0.889 279 T HN 0.514 nan 8.240 nan 0.000 0.506 280 Q N -0.075 119.670 119.800 -0.093 0.000 2.451 280 Q HA 0.258 4.596 4.340 -0.002 0.000 0.206 280 Q C -0.430 175.361 176.000 -0.349 0.000 0.947 280 Q CA 0.108 55.750 55.803 -0.267 0.000 0.937 280 Q CB -0.195 28.287 28.738 -0.427 0.000 1.025 280 Q HN 0.528 nan 8.270 nan 0.000 0.511 281 F N 1.710 121.746 119.950 0.144 0.000 2.422 281 F HA 0.250 4.776 4.527 -0.002 0.000 0.333 281 F C 0.985 176.935 175.800 0.251 0.000 1.095 281 F CA -1.195 56.914 58.000 0.181 0.000 1.038 281 F CB 1.161 40.285 39.000 0.206 0.000 1.156 281 F HN -0.152 nan 8.300 nan 0.000 0.483 282 T N -1.910 112.858 114.554 0.357 0.000 2.860 282 T HA 0.112 4.461 4.350 -0.002 0.000 0.299 282 T C 1.071 175.864 174.700 0.155 0.000 1.045 282 T CA -0.480 61.755 62.100 0.226 0.000 1.071 282 T CB 1.064 69.995 68.868 0.104 0.000 0.985 282 T HN 0.838 nan 8.240 nan 0.000 0.537 283 E N 0.888 120.957 120.200 -0.218 0.000 2.085 283 E HA -0.164 4.184 4.350 -0.002 0.000 0.194 283 E C 2.166 178.731 176.600 -0.058 0.000 0.994 283 E CA 1.430 57.648 56.400 -0.303 0.000 0.801 283 E CB -0.303 28.981 29.700 -0.694 0.000 0.743 283 E HN 0.724 nan 8.360 nan 0.000 0.453 284 S N 0.426 116.089 115.700 -0.062 0.000 2.368 284 S HA -0.205 4.263 4.470 -0.002 0.000 0.225 284 S C 1.885 176.472 174.600 -0.021 0.000 1.030 284 S CA 1.270 59.449 58.200 -0.035 0.000 0.999 284 S CB -0.213 62.964 63.200 -0.038 0.000 0.844 284 S HN 0.344 nan 8.310 nan 0.000 0.459 285 Q N 0.501 120.321 119.800 0.033 0.000 2.061 285 Q HA -0.062 4.277 4.340 -0.002 0.000 0.204 285 Q C 2.218 178.227 176.000 0.016 0.000 0.984 285 Q CA 1.217 57.036 55.803 0.027 0.000 0.846 285 Q CB -0.381 28.481 28.738 0.206 0.000 0.902 285 Q HN 0.482 nan 8.270 nan 0.000 0.421 286 L N 0.366 121.684 121.223 0.159 0.000 2.083 286 L HA -0.225 4.114 4.340 -0.002 0.000 0.209 286 L C 2.419 179.407 176.870 0.195 0.000 1.083 286 L CA 1.170 56.173 54.840 0.271 0.000 0.752 286 L CB -0.399 41.885 42.059 0.375 0.000 0.899 286 L HN 0.295 nan 8.230 nan 0.000 0.433 287 Q N -0.292 119.566 119.800 0.096 0.000 2.119 287 Q HA -0.170 4.168 4.340 -0.002 0.000 0.201 287 Q C 2.494 178.463 176.000 -0.051 0.000 0.972 287 Q CA 1.802 57.638 55.803 0.056 0.000 0.847 287 Q CB -0.129 28.626 28.738 0.029 0.000 0.903 287 Q HN 0.622 nan 8.270 nan 0.000 0.433 288 S N 0.138 115.742 115.700 -0.161 0.000 2.382 288 S HA -0.193 4.276 4.470 -0.002 0.000 0.228 288 S C 1.705 176.082 174.600 -0.372 0.000 1.027 288 S CA 1.057 59.094 58.200 -0.273 0.000 0.991 288 S CB -0.385 62.594 63.200 -0.368 0.000 0.823 288 S HN 0.407 nan 8.310 nan 0.000 0.469 289 H N 0.087 118.905 119.070 -0.419 0.000 2.415 289 H HA 0.216 4.771 4.556 -0.002 0.000 0.297 289 H C 0.700 175.532 175.328 -0.827 0.000 1.048 289 H CA 1.139 56.705 56.048 -0.803 0.000 1.365 289 H CB -0.157 28.742 29.762 -1.439 0.000 1.421 289 H HN 0.596 nan 8.280 nan 0.000 0.533 290 F N -0.415 119.593 119.950 0.097 0.000 2.729 290 F HA 0.438 4.964 4.527 -0.002 0.000 0.315 290 F C 1.132 176.954 175.800 0.036 0.000 1.102 290 F CA 0.301 58.335 58.000 0.056 0.000 1.204 290 F CB 0.785 39.821 39.000 0.059 0.000 1.052 290 F HN 0.136 nan 8.300 nan 0.000 0.551 291 G N 0.717 109.583 108.800 0.111 0.000 2.675 291 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.686 291 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.686 291 G C 0.286 175.245 174.900 0.100 0.000 1.215 291 G CA -0.303 44.848 45.100 0.084 0.000 0.777 291 G HN 0.220 nan 8.290 nan 0.000 0.638 292 E N 0.116 120.354 120.200 0.065 0.000 2.049 292 E HA -0.193 4.156 4.350 -0.002 0.000 0.198 292 E C 2.455 179.115 176.600 0.100 0.000 1.007 292 E CA 1.826 58.266 56.400 0.067 0.000 0.809 292 E CB -0.048 29.678 29.700 0.043 0.000 0.749 292 E HN 0.550 nan 8.360 nan 0.000 0.450 293 K N 0.089 120.545 120.400 0.094 0.000 2.001 293 K HA -0.158 4.161 4.320 -0.002 0.000 0.208 293 K C 1.909 178.607 176.600 0.163 0.000 1.048 293 K CA 1.539 57.892 56.287 0.110 0.000 0.932 293 K CB -0.002 32.535 32.500 0.062 0.000 0.715 293 K HN 0.049 nan 8.250 nan 0.000 0.437 294 N N 0.307 119.093 118.700 0.143 0.000 2.166 294 N HA -0.110 4.629 4.740 -0.002 0.000 0.186 294 N C 1.804 177.492 175.510 0.296 0.000 1.019 294 N CA 1.387 54.544 53.050 0.179 0.000 0.856 294 N CB -0.638 37.930 38.487 0.136 0.000 0.993 294 N HN 0.410 nan 8.380 nan 0.000 0.426 295 G N 0.086 109.056 108.800 0.285 0.000 2.421 295 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.216 295 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.216 295 G C 1.782 176.854 174.900 0.287 0.000 1.171 295 G CA 0.936 46.220 45.100 0.307 0.000 0.775 295 G HN 0.284 nan 8.290 nan 0.000 0.543 296 S N -0.424 115.422 115.700 0.243 0.000 2.368 296 S HA -0.124 4.345 4.470 -0.002 0.000 0.225 296 S C 1.798 176.579 174.600 0.303 0.000 1.030 296 S CA 1.201 59.543 58.200 0.238 0.000 0.999 296 S CB -0.354 62.956 63.200 0.183 0.000 0.844 296 S HN 0.636 nan 8.310 nan 0.000 0.459 297 W N 2.188 123.565 121.300 0.128 0.000 2.355 297 W HA -0.062 4.597 4.660 -0.001 0.000 0.309 297 W C 1.695 178.273 176.519 0.098 0.000 1.206 297 W CA 1.102 58.507 57.345 0.099 0.000 1.284 297 W CB -0.439 29.055 29.460 0.057 0.000 1.145 297 W HN 0.190 nan 8.180 nan 0.000 0.502 298 L N -0.792 120.635 121.223 0.340 0.000 2.046 298 L HA -0.250 4.089 4.340 -0.002 0.000 0.208 298 L C 2.420 179.325 176.870 0.058 0.000 1.077 298 L CA 1.651 56.576 54.840 0.142 0.000 0.747 298 L CB -1.284 40.895 42.059 0.201 0.000 0.896 298 L HN 0.062 nan 8.230 nan 0.000 0.432 299 Y N 0.594 120.930 120.300 0.061 0.000 2.165 299 Y HA -0.324 4.224 4.550 -0.002 0.000 0.286 299 Y C 2.430 178.332 175.900 0.002 0.000 1.155 299 Y CA 1.564 59.703 58.100 0.066 0.000 1.164 299 Y CB -0.196 38.323 38.460 0.098 0.000 0.978 299 Y HN 0.118 nan 8.280 nan 0.000 0.513 300 A N -0.507 122.319 122.820 0.011 0.000 1.898 300 A HA -0.139 4.180 4.320 -0.002 0.000 0.214 300 A C 2.203 179.639 177.584 -0.246 0.000 1.183 300 A CA 1.604 53.575 52.037 -0.110 0.000 0.622 300 A CB -0.762 18.208 19.000 -0.051 0.000 0.824 300 A HN 0.551 nan 8.150 nan 0.000 0.444 301 M N 0.703 120.058 119.600 -0.409 0.000 2.117 301 M HA -0.158 4.321 4.480 -0.002 0.000 0.262 301 M C 2.212 178.439 176.300 -0.122 0.000 1.065 301 M CA 2.006 57.019 55.300 -0.479 0.000 1.114 301 M CB -0.883 31.074 32.600 -1.071 0.000 1.361 301 M HN 0.696 nan 8.290 nan 0.000 0.408 302 C N -0.620 118.620 119.300 -0.101 0.000 2.437 302 C HA 0.032 4.491 4.460 -0.002 0.000 0.283 302 C C 2.097 177.161 174.990 0.124 0.000 1.424 302 C CA 0.369 59.430 59.018 0.072 0.000 1.782 302 C CB -1.779 25.963 27.740 0.004 0.000 1.833 302 C HN 0.509 nan 8.230 nan 0.000 0.532 303 R N 0.825 121.296 120.500 -0.048 0.000 2.359 303 R HA 0.316 4.655 4.340 -0.002 0.000 0.231 303 R C 1.608 177.834 176.300 -0.124 0.000 0.913 303 R CA 0.554 56.593 56.100 -0.101 0.000 1.075 303 R CB 0.041 30.258 30.300 -0.139 0.000 1.087 303 R HN 0.663 nan 8.270 nan 0.000 0.515 304 G N 1.534 110.269 108.800 -0.109 0.000 2.136 304 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.242 304 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.242 304 G C 0.049 174.915 174.900 -0.057 0.000 0.989 304 G CA -0.163 44.842 45.100 -0.158 0.000 0.682 304 G HN 0.254 nan 8.290 nan 0.000 0.522 305 I N 0.731 121.236 120.570 -0.108 0.000 2.406 305 I HA 0.633 4.802 4.170 -0.002 0.000 0.290 305 I C -0.008 175.909 176.117 -0.333 0.000 0.999 305 I CA -0.751 60.440 61.300 -0.182 0.000 1.124 305 I CB 1.833 39.756 38.000 -0.129 0.000 1.289 305 I HN 0.442 nan 8.210 nan 0.000 0.441 306 E N 4.760 124.711 120.200 -0.415 0.000 2.372 306 E HA 0.410 4.759 4.350 -0.002 0.000 0.279 306 E C -1.171 175.177 176.600 -0.418 0.000 0.946 306 E CA -0.675 55.491 56.400 -0.390 0.000 0.769 306 E CB 1.404 30.977 29.700 -0.212 0.000 1.230 306 E HN 0.512 nan 8.360 nan 0.000 0.442 307 H N 1.093 120.208 119.070 0.074 0.000 2.785 307 H HA 0.191 4.746 4.556 -0.002 0.000 0.268 307 H C -0.697 174.676 175.328 0.074 0.000 1.153 307 H CA -0.390 55.699 56.048 0.069 0.000 1.111 307 H CB 0.439 30.239 29.762 0.063 0.000 1.633 307 H HN 0.628 nan 8.280 nan 0.000 0.576 308 D N 4.285 124.780 120.400 0.160 0.000 2.502 308 D HA -0.001 4.638 4.640 -0.002 0.000 0.249 308 D C -2.046 174.284 176.300 0.050 0.000 1.188 308 D CA -0.931 53.130 54.000 0.101 0.000 0.890 308 D CB 0.985 41.828 40.800 0.072 0.000 1.140 308 D HN 0.157 nan 8.370 nan 0.000 0.505 309 P HA 0.023 nan 4.420 nan 0.000 0.275 309 P C -0.531 176.768 177.300 -0.001 0.000 1.228 309 P CA -0.524 62.598 63.100 0.036 0.000 0.786 309 P CB 0.871 32.598 31.700 0.044 0.000 0.927 310 V N 4.066 123.987 119.914 0.011 0.000 2.390 310 V HA 0.016 4.135 4.120 -0.002 0.000 0.260 310 V C 1.106 177.221 176.094 0.035 0.000 1.043 310 V CA 0.175 62.485 62.300 0.017 0.000 1.047 310 V CB -1.080 30.781 31.823 0.063 0.000 1.066 310 V HN 0.463 nan 8.190 nan 0.000 0.481 311 K N 7.696 128.112 120.400 0.027 0.000 2.350 311 K HA 0.207 4.526 4.320 -0.002 0.000 0.279 311 K C -2.095 174.532 176.600 0.044 0.000 1.027 311 K CA -1.296 55.011 56.287 0.034 0.000 0.969 311 K CB 0.592 33.108 32.500 0.027 0.000 0.954 311 K HN 0.400 nan 8.250 nan 0.000 0.474 312 P HA 0.047 nan 4.420 nan 0.000 0.237 312 P C -1.105 176.216 177.300 0.034 0.000 1.788 312 P CA 0.059 63.183 63.100 0.040 0.000 1.061 312 P CB 0.033 31.755 31.700 0.036 0.000 1.967 313 R N 1.946 122.468 120.500 0.037 0.000 2.500 313 R HA 0.238 4.576 4.340 -0.002 0.000 0.299 313 R C 0.368 176.684 176.300 0.027 0.000 1.038 313 R CA -0.397 55.719 56.100 0.027 0.000 0.903 313 R CB 1.312 31.628 30.300 0.026 0.000 1.177 313 R HN 0.065 nan 8.270 nan 0.000 0.455 314 Q N 3.843 123.652 119.800 0.016 0.000 2.281 314 Q HA 0.299 4.638 4.340 -0.002 0.000 0.215 314 Q C -0.507 175.492 176.000 -0.002 0.000 0.867 314 Q CA 0.146 55.958 55.803 0.015 0.000 0.940 314 Q CB 0.592 29.341 28.738 0.019 0.000 1.111 314 Q HN 0.566 nan 8.270 nan 0.000 0.513 315 L N 1.339 122.548 121.223 -0.024 0.000 2.342 315 L HA 0.572 4.911 4.340 -0.002 0.000 0.271 315 L C -2.275 174.553 176.870 -0.071 0.000 1.008 315 L CA -2.394 52.409 54.840 -0.061 0.000 0.818 315 L CB 1.529 43.523 42.059 -0.107 0.000 1.296 315 L HN -0.058 nan 8.230 nan 0.000 0.427 316 P HA 0.140 nan 4.420 nan 0.000 0.271 316 P C -0.238 176.995 177.300 -0.112 0.000 1.216 316 P CA -0.195 62.869 63.100 -0.059 0.000 0.776 316 P CB 0.712 32.392 31.700 -0.034 0.000 0.881 317 K N 0.027 120.420 120.400 -0.011 0.000 2.365 317 K HA 0.061 4.380 4.320 -0.002 0.000 0.197 317 K C 0.670 177.396 176.600 0.210 0.000 1.042 317 K CA 0.783 57.103 56.287 0.056 0.000 0.987 317 K CB 0.040 32.592 32.500 0.088 0.000 0.779 317 K HN 0.613 nan 8.250 nan 0.000 0.484 318 T N -1.859 112.805 114.554 0.184 0.000 2.909 318 T HA 0.595 4.944 4.350 -0.002 0.000 0.299 318 T C -0.538 174.299 174.700 0.229 0.000 1.073 318 T CA -0.884 61.386 62.100 0.283 0.000 0.999 318 T CB 1.755 70.747 68.868 0.207 0.000 1.098 318 T HN -0.086 nan 8.240 nan 0.000 0.477 319 I N 1.693 122.420 120.570 0.261 0.000 2.439 319 I HA 0.644 4.813 4.170 -0.002 0.000 0.283 319 I C 0.372 176.539 176.117 0.082 0.000 1.023 319 I CA -0.705 60.695 61.300 0.165 0.000 1.100 319 I CB 1.618 39.735 38.000 0.195 0.000 1.238 319 I HN 1.029 nan 8.210 nan 0.000 0.445 320 G N 4.551 113.410 108.800 0.100 0.000 2.642 320 G HA2 0.673 4.632 3.960 -0.002 0.000 0.293 320 G HA3 0.673 4.632 3.960 -0.002 0.000 0.293 320 G C -1.679 173.287 174.900 0.110 0.000 1.341 320 G CA -0.403 44.719 45.100 0.037 0.000 0.916 320 G HN 0.571 nan 8.290 nan 0.000 0.474 321 C N 0.684 120.008 119.300 0.040 0.000 2.498 321 C HA 0.909 5.368 4.460 -0.002 0.000 0.316 321 C C 0.158 175.292 174.990 0.240 0.000 1.209 321 C CA -0.778 58.310 59.018 0.116 0.000 1.518 321 C CB 0.647 28.409 27.740 0.036 0.000 2.147 321 C HN 1.028 nan 8.230 nan 0.000 0.483 322 S N 1.957 117.815 115.700 0.263 0.000 2.564 322 S HA 0.854 5.323 4.470 -0.002 0.000 0.274 322 S C -1.408 173.239 174.600 0.077 0.000 1.124 322 S CA -0.780 57.581 58.200 0.269 0.000 0.869 322 S CB 1.847 65.232 63.200 0.308 0.000 1.105 322 S HN 0.823 nan 8.310 nan 0.000 0.472 323 K N 1.154 121.532 120.400 -0.036 0.000 2.513 323 K HA 0.554 4.873 4.320 -0.002 0.000 0.251 323 K C -1.628 174.588 176.600 -0.639 0.000 0.939 323 K CA -0.419 55.664 56.287 -0.340 0.000 0.793 323 K CB 1.267 33.493 32.500 -0.456 0.000 1.241 323 K HN 0.665 nan 8.250 nan 0.000 0.431 324 N N 2.459 120.760 118.700 -0.665 0.000 2.509 324 N HA 0.401 5.139 4.740 -0.002 0.000 0.287 324 N C -1.257 173.652 175.510 -1.002 0.000 1.121 324 N CA -0.185 52.505 53.050 -0.600 0.000 0.977 324 N CB 0.515 38.822 38.487 -0.300 0.000 1.167 324 N HN 0.413 nan 8.380 nan 0.000 0.476 325 F N 1.599 121.406 119.950 -0.237 0.000 2.622 325 F HA 0.322 4.848 4.527 -0.001 0.000 0.338 325 F C -1.993 173.685 175.800 -0.204 0.000 1.334 325 F CA -1.621 56.218 58.000 -0.268 0.000 1.179 325 F CB 1.203 40.018 39.000 -0.309 0.000 1.471 325 F HN 0.206 nan 8.300 nan 0.000 0.576 326 P HA 0.237 nan 4.420 nan 0.000 0.272 326 P C 0.809 178.020 177.300 -0.148 0.000 1.223 326 P CA 0.733 63.746 63.100 -0.143 0.000 0.784 326 P CB 1.452 33.017 31.700 -0.226 0.000 0.923 327 G N 2.714 111.441 108.800 -0.122 0.000 2.622 327 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.307 327 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.307 327 G C 0.890 175.753 174.900 -0.062 0.000 1.226 327 G CA 0.498 45.536 45.100 -0.103 0.000 0.997 327 G HN 0.590 nan 8.290 nan 0.000 0.551 328 K N 1.395 121.760 120.400 -0.059 0.000 2.487 328 K HA 0.088 4.407 4.320 -0.002 0.000 0.192 328 K C 2.518 179.102 176.600 -0.027 0.000 1.027 328 K CA 1.269 57.540 56.287 -0.028 0.000 1.054 328 K CB -0.085 32.408 32.500 -0.011 0.000 0.824 328 K HN 0.672 nan 8.250 nan 0.000 0.510 329 T N -1.812 112.718 114.554 -0.040 0.000 3.129 329 T HA 0.183 4.532 4.350 -0.002 0.000 0.251 329 T C 0.816 175.506 174.700 -0.016 0.000 1.117 329 T CA -0.230 61.860 62.100 -0.015 0.000 1.034 329 T CB -0.013 68.849 68.868 -0.011 0.000 0.968 329 T HN 0.065 nan 8.240 nan 0.000 0.526 330 A N 2.107 124.914 122.820 -0.022 0.000 2.587 330 A HA 0.400 4.719 4.320 -0.002 0.000 0.235 330 A C 0.555 178.053 177.584 -0.144 0.000 1.044 330 A CA -0.267 51.737 52.037 -0.055 0.000 0.754 330 A CB -0.384 18.603 19.000 -0.022 0.000 0.968 330 A HN 0.668 nan 8.150 nan 0.000 0.509 331 L N 1.858 122.890 121.223 -0.319 0.000 2.462 331 L HA 0.259 4.597 4.340 -0.002 0.000 0.272 331 L C 1.165 177.935 176.870 -0.166 0.000 1.166 331 L CA 0.336 54.975 54.840 -0.335 0.000 0.880 331 L CB 0.616 42.331 42.059 -0.574 0.000 1.142 331 L HN 0.844 nan 8.230 nan 0.000 0.473 332 A N 2.177 124.969 122.820 -0.047 0.000 2.571 332 A HA 0.291 4.610 4.320 -0.002 0.000 0.274 332 A C 0.499 178.177 177.584 0.157 0.000 1.196 332 A CA 0.178 52.266 52.037 0.085 0.000 0.957 332 A CB 0.297 19.335 19.000 0.064 0.000 1.150 332 A HN 0.694 nan 8.150 nan 0.000 0.539 333 T N -4.167 110.457 114.554 0.117 0.000 2.909 333 T HA 0.449 4.798 4.350 -0.002 0.000 0.299 333 T C 0.598 175.417 174.700 0.197 0.000 1.073 333 T CA -0.524 61.675 62.100 0.165 0.000 0.999 333 T CB 1.736 70.655 68.868 0.084 0.000 1.098 333 T HN 0.174 nan 8.240 nan 0.000 0.477 334 R N 0.891 121.564 120.500 0.289 0.000 2.096 334 R HA -0.128 4.210 4.340 -0.002 0.000 0.240 334 R C 2.540 178.912 176.300 0.120 0.000 1.139 334 R CA 2.590 58.889 56.100 0.331 0.000 0.952 334 R CB -0.934 29.550 30.300 0.307 0.000 0.854 334 R HN 0.930 nan 8.270 nan 0.000 0.436 335 E N 0.730 120.972 120.200 0.070 0.000 2.077 335 E HA -0.252 4.097 4.350 -0.002 0.000 0.193 335 E C 1.804 178.437 176.600 0.054 0.000 0.989 335 E CA 1.506 57.920 56.400 0.024 0.000 0.800 335 E CB -0.601 29.102 29.700 0.006 0.000 0.746 335 E HN 0.643 nan 8.360 nan 0.000 0.452 336 Q N -0.410 119.427 119.800 0.062 0.000 2.020 336 Q HA -0.105 4.234 4.340 -0.002 0.000 0.202 336 Q C 2.558 178.676 176.000 0.197 0.000 0.982 336 Q CA 1.715 57.596 55.803 0.129 0.000 0.838 336 Q CB -0.253 28.527 28.738 0.071 0.000 0.899 336 Q HN 0.507 nan 8.270 nan 0.000 0.423 337 V N 1.062 120.990 119.914 0.024 0.000 2.287 337 V HA -0.324 3.795 4.120 -0.002 0.000 0.248 337 V C 2.157 178.287 176.094 0.059 0.000 1.053 337 V CA 2.035 64.303 62.300 -0.054 0.000 1.027 337 V CB -0.602 31.052 31.823 -0.281 0.000 0.646 337 V HN 0.414 nan 8.190 nan 0.000 0.447 338 Q N -1.809 117.985 119.800 -0.009 0.000 2.084 338 Q HA -0.258 4.081 4.340 -0.002 0.000 0.202 338 Q C 2.059 178.069 176.000 0.016 0.000 0.978 338 Q CA 2.118 57.862 55.803 -0.098 0.000 0.844 338 Q CB -0.260 28.313 28.738 -0.275 0.000 0.898 338 Q HN 0.797 nan 8.270 nan 0.000 0.426 339 W N -0.016 121.214 121.300 -0.117 0.000 2.355 339 W HA -0.197 4.461 4.660 -0.002 0.000 0.309 339 W C 1.261 177.646 176.519 -0.224 0.000 1.206 339 W CA 1.294 58.522 57.345 -0.195 0.000 1.284 339 W CB -0.450 28.843 29.460 -0.278 0.000 1.145 339 W HN 0.143 nan 8.180 nan 0.000 0.502 340 W N 0.093 121.433 121.300 0.067 0.000 2.388 340 W HA -0.118 4.541 4.660 -0.002 0.000 0.294 340 W C 2.345 178.799 176.519 -0.109 0.000 1.212 340 W CA 1.271 58.591 57.345 -0.043 0.000 1.271 340 W CB -0.913 28.611 29.460 0.107 0.000 1.126 340 W HN -0.207 nan 8.180 nan 0.000 0.535 341 L N -0.443 120.856 121.223 0.126 0.000 2.079 341 L HA -0.244 4.094 4.340 -0.002 0.000 0.210 341 L C 2.396 179.227 176.870 -0.064 0.000 1.081 341 L CA 0.857 55.729 54.840 0.054 0.000 0.752 341 L CB -1.021 41.082 42.059 0.073 0.000 0.896 341 L HN 0.055 nan 8.230 nan 0.000 0.433 342 L N -0.582 120.540 121.223 -0.169 0.000 2.046 342 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 342 L C 2.662 179.324 176.870 -0.346 0.000 1.077 342 L CA 1.714 56.392 54.840 -0.270 0.000 0.747 342 L CB -0.658 41.209 42.059 -0.320 0.000 0.896 342 L HN 0.231 nan 8.230 nan 0.000 0.432 343 Q N -0.194 119.313 119.800 -0.489 0.000 2.030 343 Q HA -0.189 4.150 4.340 -0.002 0.000 0.204 343 Q C 2.387 178.270 176.000 -0.195 0.000 0.986 343 Q CA 2.112 57.635 55.803 -0.466 0.000 0.843 343 Q CB -0.772 27.549 28.738 -0.695 0.000 0.904 343 Q HN 0.538 nan 8.270 nan 0.000 0.420 344 L N 0.164 121.343 121.223 -0.073 0.000 2.046 344 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 344 L C 2.465 179.293 176.870 -0.070 0.000 1.077 344 L CA 1.114 55.947 54.840 -0.013 0.000 0.747 344 L CB -0.712 41.378 42.059 0.052 0.000 0.896 344 L HN 0.147 nan 8.230 nan 0.000 0.432 345 A N -0.515 122.246 122.820 -0.099 0.000 1.933 345 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 345 A C 2.229 179.734 177.584 -0.133 0.000 1.175 345 A CA 1.522 53.491 52.037 -0.113 0.000 0.628 345 A CB -0.404 18.527 19.000 -0.115 0.000 0.814 345 A HN 0.493 nan 8.150 nan 0.000 0.444 346 Q N -1.004 118.699 119.800 -0.162 0.000 2.079 346 Q HA -0.182 4.156 4.340 -0.002 0.000 0.200 346 Q C 2.154 178.089 176.000 -0.107 0.000 0.974 346 Q CA 1.425 57.136 55.803 -0.153 0.000 0.840 346 Q CB -0.166 28.459 28.738 -0.188 0.000 0.898 346 Q HN 0.865 nan 8.270 nan 0.000 0.430 347 E N 0.699 120.843 120.200 -0.092 0.000 2.051 347 E HA -0.219 4.130 4.350 -0.002 0.000 0.192 347 E C 1.993 178.556 176.600 -0.063 0.000 0.991 347 E CA 0.707 57.072 56.400 -0.059 0.000 0.799 347 E CB 0.022 29.706 29.700 -0.028 0.000 0.748 347 E HN 0.168 nan 8.360 nan 0.000 0.449 348 L N 1.874 123.049 121.223 -0.079 0.000 2.042 348 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 348 L C 2.261 179.041 176.870 -0.149 0.000 1.076 348 L CA 2.144 56.921 54.840 -0.104 0.000 0.749 348 L CB -0.630 41.356 42.059 -0.121 0.000 0.893 348 L HN 0.235 nan 8.230 nan 0.000 0.432 349 E N -0.634 119.482 120.200 -0.140 0.000 2.085 349 E HA -0.259 4.090 4.350 -0.002 0.000 0.194 349 E C 1.957 178.495 176.600 -0.104 0.000 0.994 349 E CA 1.564 57.877 56.400 -0.145 0.000 0.801 349 E CB -0.088 29.564 29.700 -0.080 0.000 0.743 349 E HN 0.657 nan 8.360 nan 0.000 0.453 350 E N 0.059 120.219 120.200 -0.068 0.000 2.051 350 E HA -0.195 4.154 4.350 -0.002 0.000 0.192 350 E C 2.336 178.918 176.600 -0.031 0.000 0.991 350 E CA 1.049 57.429 56.400 -0.034 0.000 0.799 350 E CB -0.056 29.626 29.700 -0.030 0.000 0.748 350 E HN 0.217 nan 8.360 nan 0.000 0.449 351 R N 0.429 120.902 120.500 -0.045 0.000 2.092 351 R HA -0.078 4.261 4.340 -0.002 0.000 0.231 351 R C 2.509 178.790 176.300 -0.031 0.000 1.119 351 R CA 0.835 56.920 56.100 -0.026 0.000 0.970 351 R CB -0.250 30.040 30.300 -0.017 0.000 0.864 351 R HN 0.160 nan 8.270 nan 0.000 0.440 352 L N -0.181 120.965 121.223 -0.128 0.000 2.027 352 L HA -0.166 4.173 4.340 -0.002 0.000 0.206 352 L C 2.296 179.155 176.870 -0.017 0.000 1.074 352 L CA 1.422 56.118 54.840 -0.239 0.000 0.745 352 L CB -0.606 40.928 42.059 -0.876 0.000 0.898 352 L HN 0.229 nan 8.230 nan 0.000 0.433 353 T N -0.509 114.066 114.554 0.035 0.000 2.720 353 T HA -0.265 4.083 4.350 -0.002 0.000 0.268 353 T C 1.856 176.648 174.700 0.154 0.000 1.037 353 T CA 1.826 64.062 62.100 0.228 0.000 1.144 353 T CB -0.131 68.833 68.868 0.160 0.000 0.864 353 T HN 0.244 nan 8.240 nan 0.000 0.444 354 K N 1.153 121.603 120.400 0.084 0.000 2.057 354 K HA -0.171 4.148 4.320 -0.002 0.000 0.207 354 K C 2.033 178.680 176.600 0.078 0.000 1.049 354 K CA 1.973 58.299 56.287 0.065 0.000 0.931 354 K CB -0.345 32.177 32.500 0.036 0.000 0.714 354 K HN 0.258 nan 8.250 nan 0.000 0.440 355 D N 0.068 120.522 120.400 0.090 0.000 2.092 355 D HA -0.222 4.417 4.640 -0.002 0.000 0.193 355 D C 2.109 178.489 176.300 0.134 0.000 0.994 355 D CA 1.560 55.616 54.000 0.092 0.000 0.828 355 D CB -0.032 40.835 40.800 0.112 0.000 0.963 355 D HN 0.254 nan 8.370 nan 0.000 0.450 356 R N -0.223 120.412 120.500 0.226 0.000 2.091 356 R HA -0.164 4.175 4.340 -0.002 0.000 0.238 356 R C 1.870 178.240 176.300 0.117 0.000 1.136 356 R CA 1.694 57.920 56.100 0.210 0.000 0.959 356 R CB -0.151 30.313 30.300 0.273 0.000 0.856 356 R HN 0.217 nan 8.270 nan 0.000 0.437 357 N N 0.629 119.390 118.700 0.102 0.000 2.142 357 N HA -0.129 4.610 4.740 -0.002 0.000 0.186 357 N C 1.129 176.669 175.510 0.050 0.000 1.023 357 N CA 1.459 54.548 53.050 0.065 0.000 0.852 357 N CB -0.322 38.200 38.487 0.058 0.000 0.998 357 N HN 0.279 nan 8.380 nan 0.000 0.424 358 D N 0.279 120.709 120.400 0.050 0.000 2.162 358 D HA 0.021 4.660 4.640 -0.002 0.000 0.203 358 D C 0.676 176.993 176.300 0.029 0.000 0.967 358 D CA 0.879 54.900 54.000 0.034 0.000 0.840 358 D CB -0.089 40.729 40.800 0.029 0.000 0.972 358 D HN 0.232 nan 8.370 nan 0.000 0.482 359 N N 0.733 119.454 118.700 0.034 0.000 2.177 359 N HA -0.010 4.729 4.740 -0.002 0.000 0.218 359 N C -0.807 174.725 175.510 0.037 0.000 1.182 359 N CA 0.009 53.071 53.050 0.021 0.000 0.882 359 N CB 1.026 39.506 38.487 -0.011 0.000 1.052 359 N HN -0.018 nan 8.380 nan 0.000 0.519 360 D N 1.538 121.970 120.400 0.052 0.000 2.737 360 D HA -0.187 4.452 4.640 -0.002 0.000 0.238 360 D C 0.016 176.362 176.300 0.076 0.000 1.157 360 D CA 0.902 54.935 54.000 0.055 0.000 0.694 360 D CB -0.810 40.013 40.800 0.038 0.000 1.021 360 D HN 0.613 nan 8.370 nan 0.000 0.420 361 R N -2.357 118.216 120.500 0.121 0.000 2.692 361 R HA 0.714 5.053 4.340 -0.002 0.000 0.269 361 R C -0.983 175.489 176.300 0.286 0.000 1.030 361 R CA -1.118 55.096 56.100 0.190 0.000 0.882 361 R CB 1.733 32.158 30.300 0.209 0.000 1.250 361 R HN -0.006 nan 8.270 nan 0.000 0.465 362 V N -1.604 118.479 119.914 0.282 0.000 2.709 362 V HA 0.895 5.014 4.120 -0.002 0.000 0.308 362 V C 0.020 176.152 176.094 0.064 0.000 1.062 362 V CA -0.720 61.716 62.300 0.226 0.000 0.901 362 V CB 1.540 33.355 31.823 -0.013 0.000 1.003 362 V HN 1.092 nan 8.190 nan 0.000 0.425 363 A N 3.116 125.828 122.820 -0.179 0.000 2.407 363 A HA 0.643 4.962 4.320 -0.002 0.000 0.248 363 A C 1.105 178.554 177.584 -0.225 0.000 1.082 363 A CA 0.348 51.965 52.037 -0.700 0.000 0.785 363 A CB 0.692 19.139 19.000 -0.922 0.000 1.020 363 A HN 1.870 nan 8.150 nan 0.000 0.489 364 T N -1.255 113.168 114.554 -0.217 0.000 3.004 364 T HA 0.284 4.632 4.350 -0.002 0.000 0.266 364 T C 0.303 174.957 174.700 -0.076 0.000 0.986 364 T CA 0.208 62.251 62.100 -0.094 0.000 0.902 364 T CB -0.080 68.753 68.868 -0.058 0.000 1.118 364 T HN 0.702 nan 8.240 nan 0.000 0.522 365 Q N 0.644 120.376 119.800 -0.112 0.000 2.347 365 Q HA 0.653 4.992 4.340 -0.002 0.000 0.271 365 Q C -2.186 173.761 176.000 -0.088 0.000 1.064 365 Q CA -1.123 54.636 55.803 -0.074 0.000 0.800 365 Q CB 2.302 31.009 28.738 -0.052 0.000 1.304 365 Q HN 0.329 nan 8.270 nan 0.000 0.438 366 L N 4.183 125.369 121.223 -0.062 0.000 2.305 366 L HA 0.547 4.886 4.340 -0.002 0.000 0.284 366 L C -1.616 175.215 176.870 -0.065 0.000 1.013 366 L CA -0.484 54.311 54.840 -0.075 0.000 0.819 366 L CB 1.790 43.815 42.059 -0.057 0.000 1.227 366 L HN 0.445 nan 8.230 nan 0.000 0.417 367 V N 5.795 125.652 119.914 -0.094 0.000 2.427 367 V HA 0.518 4.637 4.120 -0.002 0.000 0.286 367 V C -0.348 175.683 176.094 -0.105 0.000 1.034 367 V CA -0.666 61.595 62.300 -0.066 0.000 0.893 367 V CB 1.686 33.495 31.823 -0.025 0.000 0.982 367 V HN 0.516 nan 8.190 nan 0.000 0.452 368 V N 3.818 123.713 119.914 -0.031 0.000 2.384 368 V HA 0.579 4.698 4.120 -0.002 0.000 0.287 368 V C 0.060 176.195 176.094 0.068 0.000 1.020 368 V CA -0.188 62.107 62.300 -0.009 0.000 0.850 368 V CB 1.612 33.438 31.823 0.006 0.000 0.987 368 V HN 0.866 nan 8.190 nan 0.000 0.436 369 S N 5.818 121.602 115.700 0.140 0.000 2.500 369 S HA 0.879 5.348 4.470 -0.002 0.000 0.301 369 S C -0.741 173.961 174.600 0.170 0.000 1.092 369 S CA -0.580 57.737 58.200 0.196 0.000 1.030 369 S CB 1.197 64.600 63.200 0.339 0.000 1.031 369 S HN 0.765 nan 8.310 nan 0.000 0.483 370 I N 1.232 121.873 120.570 0.120 0.000 3.074 370 I HA 0.754 4.923 4.170 -0.002 0.000 0.310 370 I C -1.021 175.144 176.117 0.080 0.000 1.153 370 I CA -1.249 60.111 61.300 0.099 0.000 0.993 370 I CB 2.277 40.327 38.000 0.083 0.000 1.237 370 I HN 0.669 nan 8.210 nan 0.000 0.443 371 R N 2.947 123.488 120.500 0.070 0.000 2.628 371 R HA 0.745 5.084 4.340 -0.002 0.000 0.288 371 R C -1.494 174.844 176.300 0.062 0.000 0.980 371 R CA -0.684 55.450 56.100 0.056 0.000 0.891 371 R CB 2.295 32.615 30.300 0.035 0.000 1.188 371 R HN 0.741 nan 8.270 nan 0.000 0.450 372 V N 0.895 120.849 119.914 0.068 0.000 2.547 372 V HA 0.449 4.568 4.120 -0.002 0.000 0.299 372 V C -0.068 176.060 176.094 0.056 0.000 1.040 372 V CA -1.001 61.349 62.300 0.082 0.000 0.913 372 V CB 1.573 33.461 31.823 0.109 0.000 0.992 372 V HN 0.828 nan 8.190 nan 0.000 0.449 373 Q N 1.689 121.521 119.800 0.054 0.000 2.330 373 Q HA 0.427 4.766 4.340 -0.002 0.000 0.279 373 Q C 1.277 177.296 176.000 0.032 0.000 1.024 373 Q CA 1.478 57.301 55.803 0.035 0.000 0.900 373 Q CB 0.626 29.383 28.738 0.031 0.000 1.221 373 Q HN 1.647 nan 8.270 nan 0.000 0.396 374 G N 3.117 111.930 108.800 0.021 0.000 2.194 374 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.236 374 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.236 374 G C -0.210 174.700 174.900 0.016 0.000 0.987 374 G CA 0.055 45.166 45.100 0.017 0.000 0.635 374 G HN 0.693 nan 8.290 nan 0.000 0.520 375 D N 1.038 121.449 120.400 0.019 0.000 2.295 375 D HA 0.575 5.214 4.640 -0.002 0.000 0.248 375 D C 1.547 177.852 176.300 0.009 0.000 1.154 375 D CA 0.688 54.697 54.000 0.016 0.000 0.857 375 D CB 1.271 42.085 40.800 0.024 0.000 1.117 375 D HN 0.416 nan 8.370 nan 0.000 0.468 376 K N 4.435 124.838 120.400 0.005 0.000 2.097 376 K HA -0.093 4.226 4.320 -0.002 0.000 0.205 376 K C 1.256 177.854 176.600 -0.003 0.000 1.050 376 K CA 0.760 57.047 56.287 0.000 0.000 0.938 376 K CB -0.491 32.009 32.500 -0.001 0.000 0.718 376 K HN 0.533 nan 8.250 nan 0.000 0.442 377 R N 0.026 120.525 120.500 -0.000 0.000 2.679 377 R HA 0.258 4.597 4.340 -0.002 0.000 0.268 377 R C 1.254 177.550 176.300 -0.006 0.000 1.044 377 R CA -0.241 55.857 56.100 -0.003 0.000 1.105 377 R CB 0.361 30.663 30.300 0.003 0.000 0.989 377 R HN 0.201 nan 8.270 nan 0.000 0.447 378 L N 0.510 121.723 121.223 -0.016 0.000 2.083 378 L HA -0.124 4.215 4.340 -0.002 0.000 0.209 378 L C 1.050 177.912 176.870 -0.014 0.000 1.083 378 L CA 1.286 56.109 54.840 -0.027 0.000 0.752 378 L CB -0.106 41.925 42.059 -0.047 0.000 0.899 378 L HN 0.551 nan 8.230 nan 0.000 0.433 379 S N -1.718 113.982 115.700 0.000 0.000 2.659 379 S HA 0.253 4.722 4.470 -0.002 0.000 0.312 379 S C 0.775 175.393 174.600 0.030 0.000 1.114 379 S CA -0.635 57.578 58.200 0.022 0.000 1.063 379 S CB 1.806 65.024 63.200 0.030 0.000 0.996 379 S HN 0.048 nan 8.310 nan 0.000 0.478 380 S N 3.434 119.160 115.700 0.042 0.000 2.406 380 S HA 0.175 4.644 4.470 -0.002 0.000 0.228 380 S C 0.108 174.737 174.600 0.048 0.000 1.020 380 S CA 0.575 58.803 58.200 0.046 0.000 0.965 380 S CB -0.287 62.950 63.200 0.062 0.000 0.798 380 S HN 0.682 nan 8.310 nan 0.000 0.488 381 L N 0.351 121.609 121.223 0.058 0.000 2.505 381 L HA 0.543 4.882 4.340 -0.002 0.000 0.259 381 L C -1.125 175.783 176.870 0.063 0.000 0.952 381 L CA -0.454 54.419 54.840 0.055 0.000 0.840 381 L CB 1.958 44.053 42.059 0.062 0.000 1.358 381 L HN -0.099 nan 8.230 nan 0.000 0.409 382 R N 4.134 124.666 120.500 0.055 0.000 2.502 382 R HA 0.752 5.091 4.340 -0.002 0.000 0.300 382 R C -1.384 174.943 176.300 0.045 0.000 0.984 382 R CA -0.669 55.469 56.100 0.064 0.000 0.882 382 R CB 1.256 31.597 30.300 0.069 0.000 1.180 382 R HN 0.662 nan 8.270 nan 0.000 0.444 383 R N 2.535 123.059 120.500 0.041 0.000 2.774 383 R HA 0.547 4.886 4.340 -0.002 0.000 0.272 383 R C -1.209 175.101 176.300 0.016 0.000 1.000 383 R CA -0.582 55.532 56.100 0.024 0.000 0.906 383 R CB 1.936 32.245 30.300 0.015 0.000 1.227 383 R HN 0.720 nan 8.270 nan 0.000 0.468 384 C N 0.219 119.524 119.300 0.009 0.000 2.779 384 C HA 0.848 5.307 4.460 -0.002 0.000 0.314 384 C C 0.003 174.993 174.990 0.001 0.000 1.231 384 C CA -0.727 58.292 59.018 0.002 0.000 1.652 384 C CB 1.462 29.204 27.740 0.004 0.000 2.198 384 C HN 0.991 nan 8.230 nan 0.000 0.483 385 C N -0.193 119.105 119.300 -0.003 0.000 3.288 385 C HA 0.907 5.366 4.460 -0.002 0.000 0.318 385 C C -0.027 174.963 174.990 -0.000 0.000 1.356 385 C CA -0.777 58.243 59.018 0.003 0.000 1.359 385 C CB 0.548 28.295 27.740 0.011 0.000 1.688 385 C HN 1.408 nan 8.230 nan 0.000 0.467 386 A N 1.053 123.876 122.820 0.006 0.000 2.477 386 A HA 0.496 4.815 4.320 -0.002 0.000 0.246 386 A C -0.303 177.286 177.584 0.007 0.000 1.078 386 A CA -0.169 51.870 52.037 0.003 0.000 0.770 386 A CB 0.014 19.019 19.000 0.007 0.000 1.011 386 A HN 1.242 nan 8.150 nan 0.000 0.494 387 L N 4.108 125.330 121.223 -0.002 0.000 2.314 387 L HA 0.249 4.588 4.340 -0.002 0.000 0.275 387 L C 1.391 178.278 176.870 0.028 0.000 1.068 387 L CA 0.087 54.938 54.840 0.018 0.000 0.894 387 L CB 0.647 42.705 42.059 -0.003 0.000 1.275 387 L HN 1.042 nan 8.230 nan 0.000 0.432 388 T N 0.551 115.124 114.554 0.030 0.000 3.037 388 T HA 0.128 4.477 4.350 -0.002 0.000 0.252 388 T C 0.669 175.368 174.700 -0.003 0.000 1.073 388 T CA -0.185 61.919 62.100 0.007 0.000 1.091 388 T CB 0.121 68.993 68.868 0.006 0.000 0.935 388 T HN 0.604 nan 8.240 nan 0.000 0.488 389 R N -0.492 120.036 120.500 0.047 0.000 2.626 389 R HA 0.354 4.693 4.340 -0.002 0.000 0.274 389 R C -1.304 175.119 176.300 0.205 0.000 1.031 389 R CA -1.014 55.114 56.100 0.047 0.000 0.898 389 R CB 0.710 31.027 30.300 0.028 0.000 1.222 389 R HN 0.202 nan 8.270 nan 0.000 0.455 390 Y N 1.983 122.281 120.300 -0.004 0.000 2.734 390 Y HA 0.034 4.583 4.550 -0.002 0.000 0.353 390 Y C 0.016 175.916 175.900 0.001 0.000 1.244 390 Y CA -0.410 57.687 58.100 -0.004 0.000 1.950 390 Y CB 0.277 38.739 38.460 0.003 0.000 2.028 390 Y HN 0.502 nan 8.280 nan 0.000 0.421 391 D N 1.064 121.555 120.400 0.151 0.000 2.481 391 D HA 0.279 4.918 4.640 -0.002 0.000 0.246 391 D C 0.488 176.816 176.300 0.046 0.000 1.109 391 D CA -0.054 54.003 54.000 0.095 0.000 0.845 391 D CB 1.909 42.768 40.800 0.098 0.000 1.160 391 D HN 0.463 nan 8.370 nan 0.000 0.534 392 A N 4.519 127.326 122.820 -0.021 0.000 1.908 392 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 392 A C 1.775 179.278 177.584 -0.134 0.000 1.181 392 A CA 1.307 53.271 52.037 -0.122 0.000 0.627 392 A CB -0.550 18.314 19.000 -0.227 0.000 0.818 392 A HN 0.729 nan 8.150 nan 0.000 0.445 393 H N -0.522 118.552 119.070 0.006 0.000 2.353 393 H HA -0.117 4.437 4.556 -0.002 0.000 0.300 393 H C 2.150 177.513 175.328 0.058 0.000 1.090 393 H CA 1.862 57.920 56.048 0.017 0.000 1.327 393 H CB -0.180 29.582 29.762 0.001 0.000 1.383 393 H HN 0.655 nan 8.280 nan 0.000 0.508 394 K N 0.720 121.221 120.400 0.167 0.000 2.026 394 K HA -0.102 4.217 4.320 -0.002 0.000 0.208 394 K C 2.323 179.011 176.600 0.147 0.000 1.048 394 K CA 1.137 57.513 56.287 0.148 0.000 0.929 394 K CB 0.013 32.576 32.500 0.104 0.000 0.713 394 K HN 0.103 nan 8.250 nan 0.000 0.439 395 M N 0.967 120.618 119.600 0.085 0.000 2.117 395 M HA -0.167 4.312 4.480 -0.002 0.000 0.262 395 M C 2.410 178.743 176.300 0.055 0.000 1.065 395 M CA 2.067 57.397 55.300 0.049 0.000 1.114 395 M CB -0.361 32.238 32.600 -0.002 0.000 1.361 395 M HN 0.324 nan 8.290 nan 0.000 0.408 396 S N -0.703 115.027 115.700 0.050 0.000 2.368 396 S HA -0.212 4.257 4.470 -0.002 0.000 0.224 396 S C 1.918 176.599 174.600 0.135 0.000 1.029 396 S CA 1.307 59.541 58.200 0.057 0.000 0.988 396 S CB -0.966 62.233 63.200 -0.003 0.000 0.838 396 S HN 0.549 nan 8.310 nan 0.000 0.462 397 H N 1.958 121.084 119.070 0.093 0.000 2.357 397 H HA -0.078 4.477 4.556 -0.001 0.000 0.301 397 H C 1.276 176.703 175.328 0.166 0.000 1.082 397 H CA 1.946 58.077 56.048 0.137 0.000 1.342 397 H CB -0.511 29.317 29.762 0.109 0.000 1.389 397 H HN 0.331 nan 8.280 nan 0.000 0.511 398 D N 0.744 121.224 120.400 0.132 0.000 2.117 398 D HA -0.091 4.548 4.640 -0.002 0.000 0.197 398 D C 2.301 178.610 176.300 0.015 0.000 0.987 398 D CA 1.340 55.375 54.000 0.059 0.000 0.829 398 D CB -0.531 40.328 40.800 0.098 0.000 0.961 398 D HN 0.492 nan 8.370 nan 0.000 0.460 399 A N 0.142 122.991 122.820 0.048 0.000 1.902 399 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 399 A C 2.144 179.773 177.584 0.076 0.000 1.181 399 A CA 1.023 53.089 52.037 0.048 0.000 0.623 399 A CB -1.031 18.000 19.000 0.052 0.000 0.818 399 A HN 0.290 nan 8.150 nan 0.000 0.443 400 F N 1.043 120.963 119.950 -0.051 0.000 2.186 400 F HA -0.139 4.387 4.527 -0.002 0.000 0.299 400 F C 2.509 178.288 175.800 -0.035 0.000 1.090 400 F CA 2.058 60.044 58.000 -0.023 0.000 1.307 400 F CB -0.266 38.715 39.000 -0.033 0.000 1.019 400 F HN 0.211 nan 8.300 nan 0.000 0.489 401 T N 0.259 114.745 114.554 -0.114 0.000 2.720 401 T HA -0.213 4.136 4.350 -0.002 0.000 0.268 401 T C 2.144 176.758 174.700 -0.143 0.000 1.037 401 T CA 1.945 63.945 62.100 -0.167 0.000 1.144 401 T CB -0.739 68.044 68.868 -0.141 0.000 0.864 401 T HN 0.336 nan 8.240 nan 0.000 0.444 402 V N 1.184 121.044 119.914 -0.090 0.000 2.667 402 V HA 0.077 4.195 4.120 -0.002 0.000 0.252 402 V C 2.073 178.130 176.094 -0.061 0.000 1.065 402 V CA 1.356 63.622 62.300 -0.056 0.000 1.083 402 V CB -1.042 30.767 31.823 -0.022 0.000 0.692 402 V HN 0.709 nan 8.190 nan 0.000 0.468 403 I N -0.941 119.581 120.570 -0.081 0.000 3.968 403 I HA 0.226 4.395 4.170 -0.002 0.000 0.328 403 I C 2.161 178.257 176.117 -0.034 0.000 1.290 403 I CA 0.618 61.909 61.300 -0.015 0.000 1.163 403 I CB -0.342 37.693 38.000 0.057 0.000 1.024 403 I HN 0.275 nan 8.210 nan 0.000 0.413 404 K N 1.394 121.627 120.400 -0.278 0.000 2.209 404 K HA -0.100 4.219 4.320 -0.002 0.000 0.204 404 K C 1.054 177.470 176.600 -0.306 0.000 1.048 404 K CA 2.041 58.074 56.287 -0.423 0.000 0.940 404 K CB -0.732 31.323 32.500 -0.742 0.000 0.729 404 K HN 0.374 nan 8.250 nan 0.000 0.451 405 N N 0.081 118.660 118.700 -0.201 0.000 2.550 405 N HA -0.028 4.711 4.740 -0.002 0.000 0.186 405 N C 0.947 176.349 175.510 -0.180 0.000 1.110 405 N CA 0.499 53.443 53.050 -0.176 0.000 0.912 405 N CB 0.034 38.454 38.487 -0.111 0.000 0.968 405 N HN 0.229 nan 8.380 nan 0.000 0.448 406 C N 0.592 119.803 119.300 -0.148 0.000 2.500 406 C HA 0.115 4.574 4.460 -0.002 0.000 0.273 406 C C 0.914 175.735 174.990 -0.282 0.000 1.428 406 C CA -0.354 58.603 59.018 -0.102 0.000 1.766 406 C CB -1.721 26.058 27.740 0.066 0.000 1.817 406 C HN 0.390 nan 8.230 nan 0.000 0.543 407 N N 0.688 118.982 118.700 -0.677 0.000 2.442 407 N HA 0.033 4.772 4.740 -0.002 0.000 0.265 407 N C 0.859 176.043 175.510 -0.543 0.000 1.138 407 N CA 0.573 52.976 53.050 -1.078 0.000 0.956 407 N CB 0.970 38.387 38.487 -1.782 0.000 1.067 407 N HN 0.421 nan 8.380 nan 0.000 0.474 408 T N -0.575 113.744 114.554 -0.392 0.000 3.092 408 T HA 0.152 4.501 4.350 -0.002 0.000 0.258 408 T C 0.605 175.199 174.700 -0.177 0.000 1.031 408 T CA -0.558 61.409 62.100 -0.221 0.000 0.925 408 T CB -0.271 68.513 68.868 -0.141 0.000 1.036 408 T HN 0.318 nan 8.240 nan 0.000 0.544 409 S N 0.361 115.932 115.700 -0.215 0.000 2.523 409 S HA 0.532 5.001 4.470 -0.002 0.000 0.275 409 S C 1.662 176.204 174.600 -0.095 0.000 1.281 409 S CA -0.175 57.949 58.200 -0.126 0.000 1.050 409 S CB 0.727 63.865 63.200 -0.103 0.000 0.937 409 S HN 0.442 nan 8.310 nan 0.000 0.492 410 G N 4.261 113.025 108.800 -0.059 0.000 2.403 410 G HA2 0.095 4.053 3.960 -0.002 0.000 0.216 410 G HA3 0.095 4.053 3.960 -0.002 0.000 0.216 410 G C 0.956 175.841 174.900 -0.025 0.000 1.154 410 G CA 0.720 45.795 45.100 -0.042 0.000 0.784 410 G HN 1.187 nan 8.290 nan 0.000 0.538 411 I N 0.592 121.153 120.570 -0.015 0.000 2.752 411 I HA 0.556 4.725 4.170 -0.002 0.000 0.289 411 I C 1.849 177.973 176.117 0.011 0.000 1.197 411 I CA 0.996 62.297 61.300 0.002 0.000 1.432 411 I CB -0.975 37.032 38.000 0.012 0.000 1.359 411 I HN 0.512 nan 8.210 nan 0.000 0.571 412 Q N 3.455 123.267 119.800 0.021 0.000 2.084 412 Q HA -0.189 4.150 4.340 -0.002 0.000 0.202 412 Q C 2.394 178.431 176.000 0.062 0.000 0.978 412 Q CA 2.586 58.410 55.803 0.036 0.000 0.844 412 Q CB -1.366 27.393 28.738 0.033 0.000 0.898 412 Q HN 1.692 nan 8.270 nan 0.000 0.426 413 T N -1.685 112.902 114.554 0.056 0.000 2.857 413 T HA -0.036 4.313 4.350 -0.002 0.000 0.266 413 T C 0.664 175.427 174.700 0.105 0.000 1.048 413 T CA 0.876 63.019 62.100 0.071 0.000 1.139 413 T CB -0.018 68.879 68.868 0.049 0.000 0.874 413 T HN 0.534 nan 8.240 nan 0.000 0.455 414 E N 0.411 120.666 120.200 0.092 0.000 2.349 414 E HA 0.231 4.580 4.350 -0.002 0.000 0.265 414 E C -0.958 175.750 176.600 0.180 0.000 1.064 414 E CA -0.585 55.888 56.400 0.122 0.000 0.886 414 E CB 0.813 30.558 29.700 0.075 0.000 1.036 414 E HN 0.529 nan 8.360 nan 0.000 0.413 415 W N 2.260 123.578 121.300 0.030 0.000 2.683 415 W HA 0.339 4.999 4.660 -0.000 0.000 0.329 415 W C -1.141 175.387 176.519 0.015 0.000 1.037 415 W CA -0.679 56.687 57.345 0.034 0.000 1.232 415 W CB 1.184 30.676 29.460 0.053 0.000 1.390 415 W HN 0.418 nan 8.180 nan 0.000 0.465 416 S N 6.324 121.980 115.700 -0.074 0.000 2.550 416 S HA 0.693 5.161 4.470 -0.002 0.000 0.270 416 S C -3.053 171.488 174.600 -0.098 0.000 1.145 416 S CA -1.384 56.856 58.200 0.066 0.000 0.852 416 S CB 2.692 65.910 63.200 0.031 0.000 1.119 416 S HN 0.265 nan 8.310 nan 0.000 0.465 417 P HA 0.414 nan 4.420 nan 0.000 0.274 417 P C -2.829 174.655 177.300 0.307 0.000 1.237 417 P CA -1.504 61.682 63.100 0.144 0.000 0.793 417 P CB -1.030 30.727 31.700 0.095 0.000 0.977 418 P HA 0.107 nan 4.420 nan 0.000 0.266 418 P C -0.447 176.901 177.300 0.080 0.000 1.195 418 P CA 0.526 63.714 63.100 0.147 0.000 0.768 418 P CB 0.237 31.977 31.700 0.066 0.000 0.838 419 L N 2.638 123.826 121.223 -0.057 0.000 2.276 419 L HA 0.288 4.627 4.340 -0.002 0.000 0.286 419 L C 1.475 178.324 176.870 -0.035 0.000 1.061 419 L CA -0.137 54.658 54.840 -0.074 0.000 0.807 419 L CB 0.970 42.883 42.059 -0.242 0.000 1.177 419 L HN 0.442 nan 8.230 nan 0.000 0.429 420 T N -0.514 114.069 114.554 0.048 0.000 3.069 420 T HA 0.294 4.642 4.350 -0.002 0.000 0.252 420 T C 0.198 174.989 174.700 0.151 0.000 1.053 420 T CA -0.133 62.024 62.100 0.095 0.000 0.964 420 T CB 0.298 69.185 68.868 0.032 0.000 1.005 420 T HN 0.522 nan 8.240 nan 0.000 0.532 421 M N 0.985 120.686 119.600 0.168 0.000 2.414 421 M HA 0.533 5.012 4.480 -0.002 0.000 0.287 421 M C -2.545 173.863 176.300 0.179 0.000 1.181 421 M CA -0.916 54.466 55.300 0.138 0.000 0.933 421 M CB 2.031 34.649 32.600 0.030 0.000 1.732 421 M HN 0.008 nan 8.290 nan 0.000 0.486 422 L N 4.342 125.694 121.223 0.215 0.000 2.385 422 L HA 0.672 5.011 4.340 -0.002 0.000 0.273 422 L C -1.726 175.299 176.870 0.258 0.000 0.990 422 L CA -0.590 54.383 54.840 0.221 0.000 0.821 422 L CB 2.310 44.534 42.059 0.276 0.000 1.279 422 L HN 0.799 nan 8.230 nan 0.000 0.412 423 F N 4.467 124.446 119.950 0.048 0.000 2.585 423 F HA 0.566 5.092 4.527 -0.002 0.000 0.319 423 F C -1.574 174.247 175.800 0.035 0.000 1.165 423 F CA -0.561 57.459 58.000 0.033 0.000 0.949 423 F CB 1.304 40.315 39.000 0.019 0.000 1.218 423 F HN 0.232 nan 8.300 nan 0.000 0.453 424 L N 6.862 127.777 121.223 -0.514 0.000 2.322 424 L HA 0.566 4.905 4.340 -0.002 0.000 0.281 424 L C -1.100 175.283 176.870 -0.812 0.000 1.014 424 L CA -0.871 53.656 54.840 -0.521 0.000 0.815 424 L CB 1.758 43.681 42.059 -0.226 0.000 1.247 424 L HN 0.741 nan 8.230 nan 0.000 0.421 425 C N 3.447 122.346 119.300 -0.668 0.000 2.535 425 C HA 0.812 5.271 4.460 -0.002 0.000 0.319 425 C C 0.145 175.007 174.990 -0.214 0.000 1.171 425 C CA -0.468 58.265 59.018 -0.476 0.000 1.394 425 C CB 1.089 28.537 27.740 -0.487 0.000 1.990 425 C HN 0.886 nan 8.230 nan 0.000 0.466 426 A N 4.375 127.116 122.820 -0.131 0.000 2.301 426 A HA 0.776 5.095 4.320 -0.002 0.000 0.298 426 A C 0.119 177.643 177.584 -0.100 0.000 1.185 426 A CA 0.024 51.974 52.037 -0.146 0.000 0.830 426 A CB 1.012 19.905 19.000 -0.178 0.000 1.112 426 A HN 1.063 nan 8.150 nan 0.000 0.508 427 T N 0.560 115.002 114.554 -0.187 0.000 2.647 427 T HA 0.505 4.854 4.350 -0.002 0.000 0.295 427 T C -0.944 173.640 174.700 -0.193 0.000 1.126 427 T CA -0.482 61.569 62.100 -0.082 0.000 1.040 427 T CB 0.635 69.526 68.868 0.039 0.000 1.472 427 T HN 0.769 nan 8.240 nan 0.000 0.500 428 K N 0.888 121.288 120.400 0.001 0.000 3.653 428 K HA -0.128 4.191 4.320 -0.002 0.000 0.275 428 K C -1.079 175.498 176.600 -0.039 0.000 0.962 428 K CA 0.083 56.377 56.287 0.012 0.000 0.773 428 K CB -1.691 30.799 32.500 -0.017 0.000 1.463 428 K HN 0.379 nan 8.250 nan 0.000 0.450 429 F N 0.514 120.493 119.950 0.048 0.000 2.484 429 F HA 0.148 4.674 4.527 -0.002 0.000 0.360 429 F C 1.245 177.072 175.800 0.045 0.000 1.101 429 F CA 0.371 58.405 58.000 0.055 0.000 1.251 429 F CB 1.382 40.416 39.000 0.057 0.000 1.132 429 F HN 0.164 nan 8.300 nan 0.000 0.570 430 S N 2.379 118.197 115.700 0.197 0.000 2.542 430 S HA 0.809 5.278 4.470 -0.002 0.000 0.293 430 S C -0.589 174.087 174.600 0.126 0.000 1.089 430 S CA -0.836 57.439 58.200 0.125 0.000 0.961 430 S CB 1.184 64.422 63.200 0.062 0.000 1.062 430 S HN 0.852 nan 8.310 nan 0.000 0.483 431 A N 2.559 125.434 122.820 0.090 0.000 2.462 431 A HA 0.639 4.958 4.320 -0.002 0.000 0.243 431 A C 0.528 178.145 177.584 0.055 0.000 1.076 431 A CA 0.377 52.459 52.037 0.074 0.000 0.773 431 A CB -0.449 18.583 19.000 0.053 0.000 1.010 431 A HN 1.771 nan 8.150 nan 0.000 0.493 432 S N 0.000 115.731 115.700 0.052 0.000 2.498 432 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 432 S CA 0.000 58.218 58.200 0.030 0.000 1.107 432 S CB 0.000 63.208 63.200 0.014 0.000 0.593 432 S HN 0.000 nan 8.310 nan 0.000 0.517