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 3qlj_1_F DATA FIRST_RESID 2 DATA SEQUENCE GVVDGRVVIV TGAGGGIGRA HALAFAAEGA RVVVNDIGVG LDGSPASGGS DATA SEQUENCE AAQSVVDEIT AAGGEAVADG SNVADWDQAA GLIQTAVETF GGLDVLVNNA DATA SEQUENCE GIVRDRMIAN TSEEEFDAVI AVHLKGHFAT MRHAAAYWRG LSKAGKAVDG DATA SEQUENCE RIINTSSGAG LQGSVGQGNY SAAKAGIATL TLVGAAEMGR YGVTVNAIAP DATA SEQUENCE SARXXXXXXX XXXXXXXXXX XFDAMAPENV SPLVVWLGSA EARDVTGKVF DATA SEQUENCE EVEGGKIRVA EGWAHGPQID KGARWDPAEL GPVVADLLGK ARPPVPVYGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.890 3.960 -0.117 0.000 0.244 2 G C 0.000 174.898 174.900 -0.004 0.000 0.946 2 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 3 V N 1.584 121.494 119.914 -0.007 0.000 2.392 3 V HA -0.159 3.891 4.120 -0.117 0.000 0.249 3 V C 2.237 178.316 176.094 -0.025 0.000 1.059 3 V CA 2.487 64.781 62.300 -0.009 0.000 1.051 3 V CB -0.165 31.655 31.823 -0.004 0.000 0.658 3 V HN 1.197 nan 8.190 nan 0.000 0.455 4 V N -2.221 117.687 119.914 -0.010 0.000 2.940 4 V HA 0.382 4.432 4.120 -0.117 0.000 0.366 4 V C 0.136 176.243 176.094 0.021 0.000 1.353 4 V CA -0.758 61.555 62.300 0.022 0.000 1.232 4 V CB -0.135 31.755 31.823 0.112 0.000 1.278 4 V HN 0.410 nan 8.190 nan 0.000 0.546 5 D N 1.871 122.272 120.400 0.002 0.000 2.531 5 D HA 0.373 4.943 4.640 -0.117 0.000 0.239 5 D C 1.575 177.869 176.300 -0.010 0.000 1.144 5 D CA 2.298 56.296 54.000 -0.005 0.000 0.869 5 D CB 0.508 41.305 40.800 -0.006 0.000 1.160 5 D HN 0.715 nan 8.370 nan 0.000 0.484 6 G N 3.351 112.138 108.800 -0.023 0.000 2.212 6 G HA2 -0.343 3.547 3.960 -0.117 0.000 0.266 6 G HA3 -0.343 3.547 3.960 -0.117 0.000 0.266 6 G C 0.537 175.420 174.900 -0.029 0.000 0.978 6 G CA 0.270 45.353 45.100 -0.028 0.000 0.632 6 G HN 0.630 nan 8.290 nan 0.000 0.537 7 R N -0.266 120.223 120.500 -0.020 0.000 2.490 7 R HA 0.501 4.771 4.340 -0.117 0.000 0.278 7 R C -0.058 176.207 176.300 -0.058 0.000 1.069 7 R CA -0.375 55.721 56.100 -0.007 0.000 1.080 7 R CB 1.435 31.750 30.300 0.026 0.000 1.030 7 R HN 0.076 nan 8.270 nan 0.000 0.491 8 V N 3.808 123.698 119.914 -0.040 0.000 2.370 8 V HA 0.282 4.331 4.120 -0.117 0.000 0.279 8 V C -0.205 175.841 176.094 -0.080 0.000 1.029 8 V CA -0.552 61.695 62.300 -0.088 0.000 0.870 8 V CB 1.650 33.479 31.823 0.011 0.000 0.984 8 V HN 0.428 nan 8.190 nan 0.000 0.451 9 V N 6.457 126.268 119.914 -0.171 0.000 2.540 9 V HA 0.531 4.581 4.120 -0.117 0.000 0.302 9 V C -0.207 175.761 176.094 -0.210 0.000 1.035 9 V CA -0.554 61.574 62.300 -0.287 0.000 0.873 9 V CB 2.047 33.459 31.823 -0.686 0.000 0.992 9 V HN 0.663 nan 8.190 nan 0.000 0.428 10 I N 4.214 124.674 120.570 -0.183 0.000 2.359 10 I HA 0.523 4.623 4.170 -0.117 0.000 0.294 10 I C -0.685 175.337 176.117 -0.159 0.000 0.987 10 I CA -0.703 60.516 61.300 -0.136 0.000 1.225 10 I CB 1.899 39.828 38.000 -0.120 0.000 1.366 10 I HN 0.290 nan 8.210 nan 0.000 0.466 11 V N 4.291 124.144 119.914 -0.101 0.000 2.483 11 V HA 0.307 4.357 4.120 -0.117 0.000 0.297 11 V C 0.231 176.313 176.094 -0.021 0.000 1.027 11 V CA -0.701 61.572 62.300 -0.045 0.000 0.855 11 V CB 1.767 33.604 31.823 0.024 0.000 0.995 11 V HN 0.856 nan 8.190 nan 0.000 0.424 12 T N 0.697 115.236 114.554 -0.026 0.000 2.909 12 T HA 0.554 4.834 4.350 -0.117 0.000 0.289 12 T C 0.998 175.698 174.700 0.001 0.000 1.005 12 T CA 0.374 62.457 62.100 -0.029 0.000 1.084 12 T CB 1.372 70.204 68.868 -0.061 0.000 0.975 12 T HN 2.037 nan 8.240 nan 0.000 0.509 13 G N 1.114 109.910 108.800 -0.006 0.000 2.295 13 G HA2 -0.015 3.874 3.960 -0.117 0.000 0.287 13 G HA3 -0.015 3.874 3.960 -0.117 0.000 0.287 13 G C 0.604 175.511 174.900 0.011 0.000 1.055 13 G CA -0.014 45.087 45.100 0.001 0.000 0.922 13 G HN 1.565 nan 8.290 nan 0.000 0.503 14 A N -0.543 122.285 122.820 0.013 0.000 2.345 14 A HA 0.621 4.871 4.320 -0.117 0.000 0.225 14 A C 2.244 179.837 177.584 0.014 0.000 1.243 14 A CA 1.433 53.483 52.037 0.022 0.000 0.875 14 A CB 0.037 19.058 19.000 0.035 0.000 0.929 14 A HN 1.459 nan 8.150 nan 0.000 0.502 15 G N -0.545 108.259 108.800 0.007 0.000 2.598 15 G HA2 0.383 4.273 3.960 -0.117 0.000 0.215 15 G HA3 0.383 4.273 3.960 -0.117 0.000 0.215 15 G C 0.674 175.575 174.900 0.002 0.000 1.131 15 G CA 0.871 45.974 45.100 0.005 0.000 0.785 15 G HN 1.024 nan 8.290 nan 0.000 0.539 16 G N -3.133 105.665 108.800 -0.003 0.000 2.550 16 G HA2 0.588 4.478 3.960 -0.117 0.000 0.293 16 G HA3 0.588 4.478 3.960 -0.117 0.000 0.293 16 G C 0.375 175.262 174.900 -0.021 0.000 1.402 16 G CA 0.290 45.385 45.100 -0.009 0.000 0.784 16 G HN 1.276 nan 8.290 nan 0.000 0.482 17 G N -0.593 108.191 108.800 -0.026 0.000 2.582 17 G HA2 -0.258 3.632 3.960 -0.117 0.000 0.288 17 G HA3 -0.258 3.632 3.960 -0.117 0.000 0.288 17 G C 1.361 176.212 174.900 -0.081 0.000 1.247 17 G CA 0.781 45.856 45.100 -0.041 0.000 0.972 17 G HN 1.283 nan 8.290 nan 0.000 0.557 18 I N 1.638 122.141 120.570 -0.111 0.000 2.208 18 I HA -0.117 3.983 4.170 -0.117 0.000 0.245 18 I C 3.145 179.006 176.117 -0.428 0.000 1.097 18 I CA 1.960 63.104 61.300 -0.259 0.000 1.363 18 I CB -0.851 37.036 38.000 -0.189 0.000 1.051 18 I HN 0.676 nan 8.210 nan 0.000 0.413 19 G N 0.879 109.566 108.800 -0.188 0.000 2.476 19 G HA2 -0.331 3.559 3.960 -0.117 0.000 0.218 19 G HA3 -0.331 3.559 3.960 -0.117 0.000 0.218 19 G C 1.753 176.641 174.900 -0.021 0.000 1.164 19 G CA 1.113 46.177 45.100 -0.060 0.000 0.768 19 G HN 0.346 nan 8.290 nan 0.000 0.560 20 R N 0.697 121.179 120.500 -0.031 0.000 2.073 20 R HA 0.035 4.305 4.340 -0.117 0.000 0.234 20 R C 2.826 179.135 176.300 0.016 0.000 1.134 20 R CA 1.656 57.759 56.100 0.004 0.000 0.952 20 R CB -0.526 29.772 30.300 -0.004 0.000 0.850 20 R HN 0.267 nan 8.270 nan 0.000 0.433 21 A N 0.979 123.776 122.820 -0.040 0.000 1.908 21 A HA -0.212 4.038 4.320 -0.117 0.000 0.218 21 A C 1.904 179.549 177.584 0.102 0.000 1.181 21 A CA 1.727 53.758 52.037 -0.010 0.000 0.627 21 A CB -0.880 18.078 19.000 -0.069 0.000 0.818 21 A HN 0.498 nan 8.150 nan 0.000 0.445 22 H N -0.181 118.960 119.070 0.117 0.000 2.321 22 H HA -0.029 4.456 4.556 -0.118 0.000 0.300 22 H C 2.574 178.076 175.328 0.289 0.000 1.087 22 H CA 1.326 57.500 56.048 0.210 0.000 1.319 22 H CB -0.957 28.950 29.762 0.242 0.000 1.379 22 H HN 0.511 nan 8.280 nan 0.000 0.501 23 A N 1.202 124.207 122.820 0.308 0.000 1.883 23 A HA -0.131 4.119 4.320 -0.117 0.000 0.217 23 A C 2.747 180.445 177.584 0.191 0.000 1.186 23 A CA 1.425 53.591 52.037 0.215 0.000 0.624 23 A CB -0.969 18.100 19.000 0.115 0.000 0.822 23 A HN 0.306 nan 8.150 nan 0.000 0.444 24 L N -0.966 120.340 121.223 0.139 0.000 2.046 24 L HA -0.211 4.059 4.340 -0.117 0.000 0.208 24 L C 3.119 180.047 176.870 0.097 0.000 1.077 24 L CA 1.130 56.029 54.840 0.097 0.000 0.747 24 L CB -0.609 41.489 42.059 0.065 0.000 0.896 24 L HN 0.468 nan 8.230 nan 0.000 0.432 25 A N -0.263 122.623 122.820 0.110 0.000 1.898 25 A HA -0.192 4.058 4.320 -0.117 0.000 0.216 25 A C 2.061 179.631 177.584 -0.023 0.000 1.181 25 A CA 1.306 53.360 52.037 0.028 0.000 0.620 25 A CB -0.770 18.231 19.000 0.001 0.000 0.819 25 A HN 0.263 nan 8.150 nan 0.000 0.442 26 F N 0.229 120.201 119.950 0.036 0.000 2.075 26 F HA -0.155 4.301 4.527 -0.118 0.000 0.297 26 F C 2.860 178.652 175.800 -0.012 0.000 1.113 26 F CA 1.406 59.409 58.000 0.006 0.000 1.218 26 F CB -0.400 38.600 39.000 0.001 0.000 0.984 26 F HN 0.263 nan 8.300 nan 0.000 0.472 27 A N -0.117 122.814 122.820 0.185 0.000 1.940 27 A HA -0.148 4.102 4.320 -0.117 0.000 0.219 27 A C 2.290 179.901 177.584 0.046 0.000 1.176 27 A CA 1.761 53.847 52.037 0.081 0.000 0.631 27 A CB -1.328 17.709 19.000 0.062 0.000 0.814 27 A HN 0.342 nan 8.150 nan 0.000 0.446 28 A N -1.026 121.818 122.820 0.041 0.000 2.067 28 A HA -0.031 4.219 4.320 -0.117 0.000 0.219 28 A C 1.530 179.116 177.584 0.003 0.000 1.158 28 A CA 1.313 53.360 52.037 0.017 0.000 0.661 28 A CB -0.143 18.865 19.000 0.013 0.000 0.801 28 A HN 0.387 nan 8.150 nan 0.000 0.452 29 E N -1.201 118.998 120.200 -0.001 0.000 2.437 29 E HA 0.282 4.561 4.350 -0.117 0.000 0.195 29 E C 0.927 177.531 176.600 0.006 0.000 1.029 29 E CA 0.481 56.873 56.400 -0.013 0.000 0.948 29 E CB 0.006 29.673 29.700 -0.054 0.000 1.082 29 E HN 0.706 nan 8.360 nan 0.000 0.456 30 G N 0.974 109.782 108.800 0.013 0.000 2.157 30 G HA2 -0.270 3.620 3.960 -0.117 0.000 0.239 30 G HA3 -0.270 3.620 3.960 -0.117 0.000 0.239 30 G C 0.524 175.421 174.900 -0.005 0.000 0.982 30 G CA 0.059 45.160 45.100 0.002 0.000 0.650 30 G HN 0.478 nan 8.290 nan 0.000 0.527 31 A N 0.040 122.879 122.820 0.032 0.000 2.371 31 A HA 0.765 5.015 4.320 -0.117 0.000 0.257 31 A C 0.671 178.185 177.584 -0.116 0.000 1.089 31 A CA -0.087 51.954 52.037 0.006 0.000 0.794 31 A CB 0.380 19.475 19.000 0.159 0.000 1.029 31 A HN 0.469 nan 8.150 nan 0.000 0.488 32 R N 0.774 121.102 120.500 -0.287 0.000 2.254 32 R HA 0.479 4.749 4.340 -0.117 0.000 0.318 32 R C -1.243 174.741 176.300 -0.526 0.000 1.031 32 R CA -0.342 55.390 56.100 -0.613 0.000 0.905 32 R CB 1.346 30.926 30.300 -1.199 0.000 1.050 32 R HN 0.452 nan 8.270 nan 0.000 0.456 33 V N 4.233 123.979 119.914 -0.280 0.000 2.417 33 V HA 0.245 4.294 4.120 -0.117 0.000 0.291 33 V C -0.028 176.152 176.094 0.143 0.000 1.024 33 V CA -0.908 61.357 62.300 -0.059 0.000 0.861 33 V CB 1.930 33.751 31.823 -0.004 0.000 0.985 33 V HN 0.453 nan 8.190 nan 0.000 0.436 34 V N 5.758 125.750 119.914 0.129 0.000 2.368 34 V HA 0.223 4.273 4.120 -0.117 0.000 0.266 34 V C 0.162 176.275 176.094 0.033 0.000 1.045 34 V CA -0.383 61.987 62.300 0.116 0.000 0.899 34 V CB 1.432 33.291 31.823 0.060 0.000 1.006 34 V HN 0.635 nan 8.190 nan 0.000 0.470 35 V N 6.223 126.161 119.914 0.039 0.000 2.322 35 V HA 0.209 4.259 4.120 -0.117 0.000 0.258 35 V C 0.612 176.708 176.094 0.003 0.000 1.074 35 V CA -0.340 61.973 62.300 0.022 0.000 0.909 35 V CB 0.590 32.433 31.823 0.033 0.000 1.090 35 V HN 0.908 nan 8.190 nan 0.000 0.486 36 N N 4.618 123.312 118.700 -0.010 0.000 2.434 36 N HA 0.230 4.900 4.740 -0.117 0.000 0.272 36 N C -1.303 174.198 175.510 -0.014 0.000 1.040 36 N CA -0.111 52.925 53.050 -0.022 0.000 0.956 36 N CB 1.358 39.821 38.487 -0.039 0.000 1.108 36 N HN 0.730 nan 8.380 nan 0.000 0.481 37 D N 3.665 124.056 120.400 -0.015 0.000 2.836 37 D HA 0.089 4.659 4.640 -0.117 0.000 0.215 37 D C 1.096 177.389 176.300 -0.012 0.000 1.255 37 D CA -0.434 53.559 54.000 -0.011 0.000 0.822 37 D CB 1.454 42.251 40.800 -0.004 0.000 1.656 37 D HN 0.604 nan 8.370 nan 0.000 0.511 38 I N 0.137 120.700 120.570 -0.011 0.000 3.111 38 I HA 0.271 4.371 4.170 -0.117 0.000 0.272 38 I C 1.122 177.235 176.117 -0.006 0.000 1.268 38 I CA -0.013 61.281 61.300 -0.009 0.000 1.467 38 I CB -0.182 37.814 38.000 -0.007 0.000 1.087 38 I HN 0.241 nan 8.210 nan 0.000 0.467 39 G N 2.730 111.528 108.800 -0.005 0.000 2.321 39 G HA2 0.307 4.196 3.960 -0.117 0.000 0.237 39 G HA3 0.307 4.196 3.960 -0.117 0.000 0.237 39 G C 0.234 175.131 174.900 -0.004 0.000 1.282 39 G CA 0.157 45.255 45.100 -0.003 0.000 0.886 39 G HN 0.386 nan 8.290 nan 0.000 0.528 40 V N 1.896 121.808 119.914 -0.003 0.000 2.881 40 V HA 0.778 4.828 4.120 -0.117 0.000 0.303 40 V C 1.025 177.117 176.094 -0.004 0.000 1.070 40 V CA -0.146 62.152 62.300 -0.004 0.000 1.074 40 V CB 0.842 32.663 31.823 -0.003 0.000 1.012 40 V HN 0.891 nan 8.190 nan 0.000 0.482 41 G N 1.459 110.256 108.800 -0.005 0.000 2.525 41 G HA2 0.409 4.299 3.960 -0.117 0.000 0.287 41 G HA3 0.409 4.299 3.960 -0.117 0.000 0.287 41 G C 0.493 175.391 174.900 -0.004 0.000 1.350 41 G CA -0.769 44.328 45.100 -0.004 0.000 1.039 41 G HN 0.884 nan 8.290 nan 0.000 0.513 42 L N -0.064 121.157 121.223 -0.003 0.000 2.275 42 L HA -0.002 4.268 4.340 -0.117 0.000 0.215 42 L C 2.061 178.929 176.870 -0.003 0.000 1.119 42 L CA 1.271 56.110 54.840 -0.003 0.000 0.790 42 L CB -0.267 41.791 42.059 -0.002 0.000 0.919 42 L HN 0.655 nan 8.230 nan 0.000 0.443 43 D N -0.754 119.643 120.400 -0.004 0.000 2.340 43 D HA 0.045 4.615 4.640 -0.117 0.000 0.220 43 D C 1.449 177.746 176.300 -0.005 0.000 1.039 43 D CA 0.751 54.748 54.000 -0.005 0.000 0.866 43 D CB 0.346 41.142 40.800 -0.006 0.000 0.913 43 D HN 0.231 nan 8.370 nan 0.000 0.523 44 G N -0.729 108.069 108.800 -0.004 0.000 2.176 44 G HA2 -0.235 3.655 3.960 -0.117 0.000 0.232 44 G HA3 -0.235 3.655 3.960 -0.117 0.000 0.232 44 G C 0.250 175.147 174.900 -0.005 0.000 0.986 44 G CA 0.180 45.277 45.100 -0.004 0.000 0.643 44 G HN 0.422 nan 8.290 nan 0.000 0.522 45 S N 1.900 117.596 115.700 -0.007 0.000 2.578 45 S HA 0.615 5.015 4.470 -0.117 0.000 0.283 45 S C -2.413 172.181 174.600 -0.009 0.000 1.195 45 S CA -1.057 57.138 58.200 -0.009 0.000 1.050 45 S CB 1.944 65.137 63.200 -0.011 0.000 1.012 45 S HN 0.137 nan 8.310 nan 0.000 0.511 46 P HA 0.156 nan 4.420 nan 0.000 0.263 46 P C 0.159 177.450 177.300 -0.015 0.000 1.195 46 P CA 0.746 63.839 63.100 -0.012 0.000 0.762 46 P CB 0.293 31.985 31.700 -0.013 0.000 0.799 47 A N 1.967 124.779 122.820 -0.012 0.000 2.899 47 A HA -0.200 4.050 4.320 -0.117 0.000 0.257 47 A C 0.995 178.571 177.584 -0.013 0.000 1.335 47 A CA 1.302 53.331 52.037 -0.013 0.000 0.924 47 A CB -2.667 16.322 19.000 -0.018 0.000 1.105 47 A HN 0.612 nan 8.150 nan 0.000 0.765 48 S N -0.405 115.288 115.700 -0.012 0.000 2.625 48 S HA 0.596 4.996 4.470 -0.117 0.000 0.262 48 S C 1.008 175.603 174.600 -0.008 0.000 1.223 48 S CA 0.027 58.220 58.200 -0.012 0.000 0.993 48 S CB 0.321 63.514 63.200 -0.012 0.000 1.051 48 S HN 2.030 nan 8.310 nan 0.000 0.562 49 G N -1.122 107.674 108.800 -0.008 0.000 2.321 49 G HA2 0.422 4.311 3.960 -0.117 0.000 0.237 49 G HA3 0.422 4.311 3.960 -0.117 0.000 0.237 49 G C 1.115 176.013 174.900 -0.003 0.000 1.282 49 G CA -0.112 44.986 45.100 -0.005 0.000 0.886 49 G HN 2.069 nan 8.290 nan 0.000 0.528 50 G N 0.491 109.291 108.800 -0.001 0.000 2.179 50 G HA2 -0.181 3.708 3.960 -0.117 0.000 0.260 50 G HA3 -0.181 3.708 3.960 -0.117 0.000 0.260 50 G C 0.870 175.770 174.900 -0.000 0.000 0.977 50 G CA 1.140 46.240 45.100 -0.000 0.000 0.641 50 G HN 1.972 nan 8.290 nan 0.000 0.533 51 S N -0.214 115.486 115.700 -0.001 0.000 2.645 51 S HA 0.766 5.166 4.470 -0.117 0.000 0.266 51 S C 1.807 176.408 174.600 0.001 0.000 1.258 51 S CA 0.442 58.641 58.200 -0.001 0.000 0.990 51 S CB 1.688 64.886 63.200 -0.003 0.000 0.967 51 S HN 1.662 nan 8.310 nan 0.000 0.556 52 A N 1.623 124.443 122.820 0.001 0.000 1.883 52 A HA 0.092 4.342 4.320 -0.117 0.000 0.217 52 A C 2.430 180.017 177.584 0.005 0.000 1.186 52 A CA 2.045 54.084 52.037 0.002 0.000 0.624 52 A CB -1.790 17.211 19.000 0.001 0.000 0.822 52 A HN 1.375 nan 8.150 nan 0.000 0.444 53 A N -1.103 121.719 122.820 0.003 0.000 1.883 53 A HA -0.227 4.023 4.320 -0.117 0.000 0.217 53 A C 2.173 179.763 177.584 0.010 0.000 1.186 53 A CA 2.229 54.270 52.037 0.006 0.000 0.624 53 A CB -0.597 18.403 19.000 0.001 0.000 0.822 53 A HN 0.533 nan 8.150 nan 0.000 0.444 54 Q N -0.038 119.765 119.800 0.006 0.000 2.170 54 Q HA -0.111 4.159 4.340 -0.117 0.000 0.203 54 Q C 2.217 178.224 176.000 0.012 0.000 0.976 54 Q CA 1.917 57.724 55.803 0.008 0.000 0.858 54 Q CB -0.524 28.216 28.738 0.003 0.000 0.907 54 Q HN 0.580 nan 8.270 nan 0.000 0.433 55 S N -1.452 114.254 115.700 0.010 0.000 2.370 55 S HA -0.116 4.284 4.470 -0.117 0.000 0.226 55 S C 1.770 176.379 174.600 0.015 0.000 1.033 55 S CA 1.368 59.574 58.200 0.011 0.000 1.011 55 S CB -0.297 62.908 63.200 0.008 0.000 0.852 55 S HN 0.310 nan 8.310 nan 0.000 0.457 56 V N 1.314 121.239 119.914 0.018 0.000 2.427 56 V HA -0.088 3.962 4.120 -0.117 0.000 0.248 56 V C 2.461 178.574 176.094 0.031 0.000 1.051 56 V CA 1.538 63.853 62.300 0.024 0.000 1.048 56 V CB -0.683 31.155 31.823 0.026 0.000 0.666 56 V HN 0.400 nan 8.190 nan 0.000 0.456 57 V N 0.419 120.352 119.914 0.032 0.000 2.282 57 V HA -0.306 3.744 4.120 -0.117 0.000 0.249 57 V C 2.327 178.442 176.094 0.035 0.000 1.057 57 V CA 2.386 64.710 62.300 0.040 0.000 1.032 57 V CB -0.715 31.131 31.823 0.038 0.000 0.645 57 V HN 0.560 nan 8.190 nan 0.000 0.447 58 D N -0.358 120.058 120.400 0.026 0.000 2.144 58 D HA -0.160 4.410 4.640 -0.117 0.000 0.199 58 D C 2.229 178.543 176.300 0.023 0.000 0.984 58 D CA 1.257 55.270 54.000 0.022 0.000 0.834 58 D CB -0.197 40.613 40.800 0.016 0.000 0.955 58 D HN 0.592 nan 8.370 nan 0.000 0.465 59 E N 0.177 120.391 120.200 0.023 0.000 2.077 59 E HA -0.107 4.173 4.350 -0.117 0.000 0.193 59 E C 2.365 178.981 176.600 0.027 0.000 0.989 59 E CA 0.418 56.832 56.400 0.023 0.000 0.800 59 E CB 0.006 29.720 29.700 0.023 0.000 0.746 59 E HN 0.315 nan 8.360 nan 0.000 0.452 60 I N 1.072 121.662 120.570 0.033 0.000 2.142 60 I HA -0.266 3.834 4.170 -0.117 0.000 0.240 60 I C 2.437 178.573 176.117 0.032 0.000 1.078 60 I CA 1.293 62.615 61.300 0.036 0.000 1.343 60 I CB -0.429 37.598 38.000 0.044 0.000 1.046 60 I HN 0.107 nan 8.210 nan 0.000 0.405 61 T N 0.833 115.407 114.554 0.033 0.000 2.746 61 T HA -0.175 4.105 4.350 -0.117 0.000 0.267 61 T C 2.038 176.752 174.700 0.024 0.000 1.039 61 T CA 1.444 63.563 62.100 0.031 0.000 1.142 61 T CB -0.403 68.485 68.868 0.033 0.000 0.866 61 T HN 0.481 nan 8.240 nan 0.000 0.444 62 A N 1.368 124.201 122.820 0.021 0.000 1.978 62 A HA 0.163 4.413 4.320 -0.117 0.000 0.220 62 A C 2.430 180.024 177.584 0.016 0.000 1.170 62 A CA 1.666 53.713 52.037 0.017 0.000 0.636 62 A CB -0.812 18.197 19.000 0.016 0.000 0.810 62 A HN 0.525 nan 8.150 nan 0.000 0.448 63 A N -1.977 120.854 122.820 0.018 0.000 2.238 63 A HA 0.425 4.675 4.320 -0.117 0.000 0.208 63 A C 1.625 179.218 177.584 0.015 0.000 1.177 63 A CA 1.139 53.186 52.037 0.017 0.000 0.804 63 A CB -0.816 18.195 19.000 0.019 0.000 0.823 63 A HN 1.894 nan 8.150 nan 0.000 0.482 64 G N -2.162 106.648 108.800 0.017 0.000 2.131 64 G HA2 0.050 3.940 3.960 -0.117 0.000 0.201 64 G HA3 0.050 3.940 3.960 -0.117 0.000 0.201 64 G C 0.568 175.477 174.900 0.015 0.000 1.000 64 G CA 0.189 45.298 45.100 0.015 0.000 0.680 64 G HN 1.288 nan 8.290 nan 0.000 0.514 65 G N -0.924 107.886 108.800 0.017 0.000 2.753 65 G HA2 0.709 4.599 3.960 -0.117 0.000 0.285 65 G HA3 0.709 4.599 3.960 -0.117 0.000 0.285 65 G C -0.571 174.340 174.900 0.019 0.000 1.344 65 G CA -0.535 44.572 45.100 0.012 0.000 1.050 65 G HN 0.357 nan 8.290 nan 0.000 0.532 66 E N -1.013 119.188 120.200 0.002 0.000 2.234 66 E HA 0.600 4.880 4.350 -0.117 0.000 0.266 66 E C -0.626 176.006 176.600 0.055 0.000 0.877 66 E CA -0.653 55.771 56.400 0.040 0.000 0.758 66 E CB 2.221 31.928 29.700 0.011 0.000 1.170 66 E HN 0.699 nan 8.360 nan 0.000 0.415 67 A N 1.890 124.827 122.820 0.195 0.000 2.612 67 A HA 0.691 4.941 4.320 -0.117 0.000 0.293 67 A C -1.721 176.023 177.584 0.267 0.000 1.075 67 A CA -0.630 51.556 52.037 0.248 0.000 0.680 67 A CB 1.986 21.054 19.000 0.114 0.000 1.279 67 A HN 0.381 nan 8.150 nan 0.000 0.411 68 V N 0.428 120.482 119.914 0.233 0.000 2.876 68 V HA 0.830 4.880 4.120 -0.117 0.000 0.312 68 V C 0.204 176.320 176.094 0.036 0.000 1.085 68 V CA 0.043 62.381 62.300 0.064 0.000 0.945 68 V CB 1.827 33.591 31.823 -0.099 0.000 1.017 68 V HN 2.090 nan 8.190 nan 0.000 0.428 69 A N 4.110 126.931 122.820 0.002 0.000 2.316 69 A HA 0.706 4.956 4.320 -0.117 0.000 0.284 69 A C -0.433 177.134 177.584 -0.028 0.000 1.115 69 A CA -0.254 51.780 52.037 -0.005 0.000 0.812 69 A CB 0.625 19.622 19.000 -0.006 0.000 1.064 69 A HN 0.930 nan 8.150 nan 0.000 0.489 70 D N 1.005 121.388 120.400 -0.028 0.000 2.934 70 D HA 0.413 4.983 4.640 -0.117 0.000 0.230 70 D C 0.230 176.509 176.300 -0.036 0.000 1.204 70 D CA 0.005 53.979 54.000 -0.043 0.000 0.873 70 D CB 1.982 42.748 40.800 -0.056 0.000 1.645 70 D HN 0.538 nan 8.370 nan 0.000 0.502 71 G N 1.504 110.281 108.800 -0.037 0.000 3.393 71 G HA2 0.085 3.975 3.960 -0.117 0.000 0.255 71 G HA3 0.085 3.975 3.960 -0.117 0.000 0.255 71 G C 0.316 175.198 174.900 -0.030 0.000 1.097 71 G CA -0.130 44.953 45.100 -0.029 0.000 0.780 71 G HN 0.360 nan 8.290 nan 0.000 0.540 72 S N 1.140 116.815 115.700 -0.041 0.000 2.552 72 S HA 0.031 4.431 4.470 -0.117 0.000 0.289 72 S C 0.263 174.846 174.600 -0.029 0.000 1.304 72 S CA -0.221 57.954 58.200 -0.041 0.000 1.063 72 S CB 0.861 64.024 63.200 -0.062 0.000 0.848 72 S HN 0.370 nan 8.310 nan 0.000 0.499 73 N N 2.614 121.304 118.700 -0.016 0.000 2.437 73 N HA 0.087 4.757 4.740 -0.117 0.000 0.243 73 N C 1.075 176.587 175.510 0.003 0.000 1.041 73 N CA -0.394 52.654 53.050 -0.003 0.000 0.940 73 N CB 1.116 39.608 38.487 0.009 0.000 1.133 73 N HN 0.470 nan 8.380 nan 0.000 0.506 74 V N 2.448 122.359 119.914 -0.005 0.000 2.759 74 V HA -0.069 3.981 4.120 -0.117 0.000 0.256 74 V C 1.935 178.058 176.094 0.047 0.000 1.080 74 V CA 1.723 64.022 62.300 -0.001 0.000 1.101 74 V CB -1.082 30.727 31.823 -0.024 0.000 0.698 74 V HN 0.557 nan 8.190 nan 0.000 0.477 75 A N 0.232 123.088 122.820 0.060 0.000 2.121 75 A HA -0.101 4.149 4.320 -0.117 0.000 0.218 75 A C 1.395 179.064 177.584 0.141 0.000 1.154 75 A CA 1.230 53.327 52.037 0.100 0.000 0.679 75 A CB -0.521 18.521 19.000 0.070 0.000 0.795 75 A HN 0.647 nan 8.150 nan 0.000 0.458 76 D N -1.064 119.406 120.400 0.117 0.000 2.313 76 D HA 0.003 4.573 4.640 -0.117 0.000 0.239 76 D C 0.647 177.071 176.300 0.207 0.000 1.142 76 D CA -0.668 53.420 54.000 0.148 0.000 0.847 76 D CB 0.217 41.068 40.800 0.086 0.000 1.082 76 D HN 0.470 nan 8.370 nan 0.000 0.480 77 W N 4.098 125.438 121.300 0.067 0.000 2.338 77 W HA -0.196 4.393 4.660 -0.118 0.000 0.304 77 W C 0.796 177.378 176.519 0.105 0.000 1.212 77 W CA 1.003 58.426 57.345 0.129 0.000 1.264 77 W CB 0.291 29.829 29.460 0.130 0.000 1.142 77 W HN 0.521 nan 8.180 nan 0.000 0.512 78 D N -0.437 120.113 120.400 0.250 0.000 2.149 78 D HA -0.174 4.396 4.640 -0.117 0.000 0.201 78 D C 2.103 178.365 176.300 -0.062 0.000 0.972 78 D CA 1.279 55.315 54.000 0.059 0.000 0.835 78 D CB -0.577 40.268 40.800 0.075 0.000 0.966 78 D HN 0.383 nan 8.370 nan 0.000 0.476 79 Q N 0.365 120.154 119.800 -0.019 0.000 2.119 79 Q HA -0.037 4.233 4.340 -0.117 0.000 0.201 79 Q C 2.208 178.146 176.000 -0.102 0.000 0.972 79 Q CA 1.110 56.880 55.803 -0.054 0.000 0.847 79 Q CB -0.044 28.683 28.738 -0.018 0.000 0.903 79 Q HN 0.194 nan 8.270 nan 0.000 0.433 80 A N 1.221 123.982 122.820 -0.099 0.000 1.908 80 A HA -0.168 4.082 4.320 -0.117 0.000 0.218 80 A C 2.301 179.738 177.584 -0.245 0.000 1.181 80 A CA 1.672 53.632 52.037 -0.129 0.000 0.627 80 A CB -0.762 18.182 19.000 -0.093 0.000 0.818 80 A HN 0.405 nan 8.150 nan 0.000 0.445 81 A N -0.564 121.955 122.820 -0.502 0.000 1.902 81 A HA 0.115 4.365 4.320 -0.117 0.000 0.217 81 A C 2.399 179.756 177.584 -0.379 0.000 1.181 81 A CA 1.920 53.494 52.037 -0.772 0.000 0.623 81 A CB -1.345 17.007 19.000 -1.080 0.000 0.818 81 A HN 0.759 nan 8.150 nan 0.000 0.443 82 G N -0.362 108.278 108.800 -0.267 0.000 2.422 82 G HA2 -0.085 3.804 3.960 -0.117 0.000 0.218 82 G HA3 -0.085 3.804 3.960 -0.117 0.000 0.218 82 G C 1.440 176.231 174.900 -0.180 0.000 1.140 82 G CA 1.098 46.084 45.100 -0.190 0.000 0.775 82 G HN 0.496 nan 8.290 nan 0.000 0.545 83 L N 1.009 122.126 121.223 -0.177 0.000 2.046 83 L HA -0.037 4.232 4.340 -0.117 0.000 0.208 83 L C 2.510 179.259 176.870 -0.200 0.000 1.077 83 L CA 1.376 56.120 54.840 -0.161 0.000 0.747 83 L CB -0.392 41.585 42.059 -0.138 0.000 0.896 83 L HN 0.099 nan 8.230 nan 0.000 0.432 84 I N -0.467 119.954 120.570 -0.248 0.000 2.163 84 I HA -0.255 3.845 4.170 -0.117 0.000 0.243 84 I C 2.500 178.404 176.117 -0.355 0.000 1.085 84 I CA 1.145 62.244 61.300 -0.335 0.000 1.347 84 I CB -1.665 36.112 38.000 -0.372 0.000 1.044 84 I HN 0.394 nan 8.210 nan 0.000 0.408 85 Q N 0.371 120.001 119.800 -0.285 0.000 2.170 85 Q HA -0.129 4.141 4.340 -0.117 0.000 0.203 85 Q C 2.273 178.149 176.000 -0.206 0.000 0.976 85 Q CA 1.586 57.245 55.803 -0.239 0.000 0.858 85 Q CB -0.917 27.712 28.738 -0.181 0.000 0.907 85 Q HN 0.496 nan 8.270 nan 0.000 0.433 86 T N 1.325 115.765 114.554 -0.189 0.000 2.684 86 T HA -0.184 4.096 4.350 -0.117 0.000 0.267 86 T C 1.830 176.414 174.700 -0.192 0.000 1.036 86 T CA 1.729 63.723 62.100 -0.177 0.000 1.148 86 T CB -0.314 68.465 68.868 -0.149 0.000 0.863 86 T HN 0.450 nan 8.240 nan 0.000 0.436 87 A N 1.033 123.752 122.820 -0.168 0.000 1.865 87 A HA -0.101 4.149 4.320 -0.117 0.000 0.217 87 A C 2.616 180.135 177.584 -0.108 0.000 1.191 87 A CA 1.871 53.852 52.037 -0.093 0.000 0.623 87 A CB -1.134 17.796 19.000 -0.117 0.000 0.826 87 A HN 0.366 nan 8.150 nan 0.000 0.444 88 V N -0.006 119.780 119.914 -0.213 0.000 2.295 88 V HA -0.272 3.778 4.120 -0.117 0.000 0.246 88 V C 2.367 178.402 176.094 -0.099 0.000 1.049 88 V CA 2.348 64.546 62.300 -0.169 0.000 1.024 88 V CB -0.977 30.689 31.823 -0.261 0.000 0.648 88 V HN 0.641 nan 8.190 nan 0.000 0.447 89 E N -0.127 119.991 120.200 -0.136 0.000 2.152 89 E HA -0.117 4.162 4.350 -0.117 0.000 0.192 89 E C 2.287 178.786 176.600 -0.169 0.000 0.983 89 E CA 1.560 57.885 56.400 -0.124 0.000 0.818 89 E CB -0.159 29.466 29.700 -0.124 0.000 0.758 89 E HN 0.616 nan 8.360 nan 0.000 0.467 90 T N -0.014 114.373 114.554 -0.279 0.000 2.809 90 T HA -0.011 4.269 4.350 -0.117 0.000 0.260 90 T C 1.185 175.588 174.700 -0.495 0.000 1.039 90 T CA 0.885 62.681 62.100 -0.507 0.000 1.141 90 T CB -0.080 68.269 68.868 -0.865 0.000 0.869 90 T HN 0.119 nan 8.240 nan 0.000 0.437 91 F N 0.067 119.993 119.950 -0.041 0.000 2.682 91 F HA 0.444 4.901 4.527 -0.117 0.000 0.308 91 F C 1.818 177.612 175.800 -0.009 0.000 1.093 91 F CA -0.247 57.739 58.000 -0.023 0.000 1.244 91 F CB 0.763 39.748 39.000 -0.025 0.000 1.052 91 F HN 0.328 nan 8.300 nan 0.000 0.573 92 G N 0.629 109.497 108.800 0.114 0.000 2.195 92 G HA2 0.004 3.894 3.960 -0.117 0.000 0.246 92 G HA3 0.004 3.894 3.960 -0.117 0.000 0.246 92 G C 0.412 175.381 174.900 0.116 0.000 0.984 92 G CA -0.226 44.930 45.100 0.094 0.000 0.633 92 G HN 0.910 nan 8.290 nan 0.000 0.525 93 G N -1.520 107.352 108.800 0.120 0.000 2.341 93 G HA2 0.634 4.524 3.960 -0.117 0.000 0.299 93 G HA3 0.634 4.524 3.960 -0.117 0.000 0.299 93 G C -2.126 172.825 174.900 0.085 0.000 1.274 93 G CA 0.121 45.321 45.100 0.167 0.000 0.853 93 G HN 1.474 nan 8.290 nan 0.000 0.493 94 L N -0.115 121.220 121.223 0.187 0.000 2.493 94 L HA 0.718 4.988 4.340 -0.117 0.000 0.265 94 L C -0.556 176.590 176.870 0.459 0.000 0.954 94 L CA -0.515 54.414 54.840 0.147 0.000 0.844 94 L CB 2.166 44.109 42.059 -0.193 0.000 1.302 94 L HN 0.607 nan 8.230 nan 0.000 0.405 95 D N 2.615 123.218 120.400 0.339 0.000 2.531 95 D HA 0.241 4.811 4.640 -0.117 0.000 0.263 95 D C -0.452 176.042 176.300 0.323 0.000 1.057 95 D CA 0.789 54.989 54.000 0.332 0.000 0.909 95 D CB 1.383 42.261 40.800 0.130 0.000 1.236 95 D HN 0.238 nan 8.370 nan 0.000 0.494 96 V N 2.077 122.124 119.914 0.223 0.000 2.623 96 V HA 0.315 4.365 4.120 -0.117 0.000 0.304 96 V C -1.076 175.058 176.094 0.066 0.000 1.054 96 V CA -0.889 61.476 62.300 0.109 0.000 0.882 96 V CB 2.804 34.575 31.823 -0.085 0.000 1.002 96 V HN -0.026 nan 8.190 nan 0.000 0.424 97 L N 6.381 127.694 121.223 0.149 0.000 2.305 97 L HA 0.740 5.010 4.340 -0.117 0.000 0.284 97 L C -0.668 176.186 176.870 -0.026 0.000 1.013 97 L CA -0.023 54.836 54.840 0.031 0.000 0.819 97 L CB 1.701 43.805 42.059 0.075 0.000 1.227 97 L HN 0.453 nan 8.230 nan 0.000 0.417 98 V N 5.396 125.254 119.914 -0.094 0.000 2.313 98 V HA 0.441 4.490 4.120 -0.117 0.000 0.278 98 V C -0.159 175.886 176.094 -0.082 0.000 1.017 98 V CA -0.722 61.536 62.300 -0.070 0.000 0.823 98 V CB 1.014 32.792 31.823 -0.075 0.000 1.010 98 V HN 0.703 nan 8.190 nan 0.000 0.443 99 N N 3.854 122.465 118.700 -0.148 0.000 2.406 99 N HA 0.197 4.867 4.740 -0.117 0.000 0.251 99 N C 0.588 176.019 175.510 -0.132 0.000 1.069 99 N CA 0.134 52.981 53.050 -0.337 0.000 0.947 99 N CB 1.430 39.316 38.487 -1.001 0.000 1.111 99 N HN 0.810 nan 8.380 nan 0.000 0.497 100 N N 1.292 119.986 118.700 -0.009 0.000 2.272 100 N HA 0.095 4.765 4.740 -0.117 0.000 0.228 100 N C -0.179 175.390 175.510 0.098 0.000 1.206 100 N CA -0.255 52.874 53.050 0.131 0.000 0.855 100 N CB 0.346 38.944 38.487 0.185 0.000 1.248 100 N HN 0.438 nan 8.380 nan 0.000 0.476 101 A N 0.118 122.952 122.820 0.024 0.000 2.540 101 A HA 0.530 4.779 4.320 -0.117 0.000 0.239 101 A C 0.610 178.119 177.584 -0.125 0.000 1.061 101 A CA 0.813 52.835 52.037 -0.025 0.000 0.758 101 A CB -0.406 18.570 19.000 -0.041 0.000 0.991 101 A HN 0.437 nan 8.150 nan 0.000 0.502 102 G N 0.239 108.937 108.800 -0.171 0.000 2.646 102 G HA2 0.622 4.512 3.960 -0.117 0.000 0.291 102 G HA3 0.622 4.512 3.960 -0.117 0.000 0.291 102 G C -0.830 174.005 174.900 -0.109 0.000 1.445 102 G CA -0.104 44.727 45.100 -0.449 0.000 0.814 102 G HN 1.515 nan 8.290 nan 0.000 0.495 103 I N -2.075 118.525 120.570 0.051 0.000 3.174 103 I HA 0.891 4.991 4.170 -0.117 0.000 0.313 103 I C -0.550 175.771 176.117 0.340 0.000 1.155 103 I CA -1.547 59.857 61.300 0.173 0.000 0.977 103 I CB 2.252 40.310 38.000 0.095 0.000 1.248 103 I HN 0.608 nan 8.210 nan 0.000 0.453 104 V N 0.781 120.789 119.914 0.156 0.000 2.680 104 V HA 0.735 4.785 4.120 -0.117 0.000 0.309 104 V C -0.492 175.632 176.094 0.051 0.000 1.052 104 V CA -0.550 61.794 62.300 0.074 0.000 0.908 104 V CB 1.824 33.586 31.823 -0.102 0.000 1.001 104 V HN 0.869 nan 8.190 nan 0.000 0.431 105 R N 1.899 122.428 120.500 0.049 0.000 2.687 105 R HA 0.347 4.617 4.340 -0.117 0.000 0.264 105 R C -1.262 175.057 176.300 0.032 0.000 1.715 105 R CA -0.421 55.705 56.100 0.042 0.000 1.633 105 R CB 0.611 30.949 30.300 0.063 0.000 1.353 105 R HN 0.844 nan 8.270 nan 0.000 0.653 106 D N 2.453 122.853 120.400 -0.001 0.000 2.371 106 D HA 0.175 4.745 4.640 -0.117 0.000 0.256 106 D C 0.370 176.679 176.300 0.016 0.000 1.193 106 D CA 0.470 54.466 54.000 -0.007 0.000 0.881 106 D CB 1.068 41.841 40.800 -0.044 0.000 1.143 106 D HN -0.015 nan 8.370 nan 0.000 0.473 107 R N 1.760 122.281 120.500 0.034 0.000 2.680 107 R HA 0.319 4.588 4.340 -0.117 0.000 0.269 107 R C -0.012 176.315 176.300 0.045 0.000 1.026 107 R CA -0.871 55.252 56.100 0.038 0.000 0.889 107 R CB 1.179 31.508 30.300 0.049 0.000 1.241 107 R HN 0.322 nan 8.270 nan 0.000 0.463 108 M N 2.068 121.690 119.600 0.037 0.000 2.252 108 M HA 0.068 4.478 4.480 -0.117 0.000 0.321 108 M C 1.911 178.239 176.300 0.046 0.000 1.070 108 M CA 0.379 55.703 55.300 0.039 0.000 1.143 108 M CB -0.044 32.574 32.600 0.029 0.000 1.498 108 M HN 0.605 nan 8.290 nan 0.000 0.445 109 I N 2.024 122.623 120.570 0.048 0.000 2.163 109 I HA -0.300 3.799 4.170 -0.117 0.000 0.243 109 I C 2.273 178.409 176.117 0.031 0.000 1.085 109 I CA 1.794 63.123 61.300 0.048 0.000 1.347 109 I CB -0.432 37.594 38.000 0.045 0.000 1.044 109 I HN 0.868 nan 8.210 nan 0.000 0.408 110 A N 0.029 122.863 122.820 0.023 0.000 2.131 110 A HA -0.212 4.038 4.320 -0.117 0.000 0.220 110 A C 1.818 179.412 177.584 0.016 0.000 1.158 110 A CA 2.050 54.096 52.037 0.014 0.000 0.665 110 A CB -0.571 18.437 19.000 0.012 0.000 0.795 110 A HN 0.504 nan 8.150 nan 0.000 0.460 111 N N -1.140 117.574 118.700 0.024 0.000 2.238 111 N HA 0.086 4.756 4.740 -0.117 0.000 0.235 111 N C -0.723 174.808 175.510 0.035 0.000 1.209 111 N CA 0.092 53.157 53.050 0.025 0.000 0.879 111 N CB 0.296 38.796 38.487 0.023 0.000 1.136 111 N HN 0.114 nan 8.380 nan 0.000 0.517 112 T N 0.283 114.863 114.554 0.044 0.000 2.817 112 T HA 0.281 4.561 4.350 -0.117 0.000 0.293 112 T C 0.401 175.138 174.700 0.061 0.000 0.964 112 T CA -0.448 61.693 62.100 0.068 0.000 1.085 112 T CB 1.002 69.932 68.868 0.103 0.000 0.921 112 T HN 0.299 nan 8.240 nan 0.000 0.502 113 S N 2.069 117.811 115.700 0.071 0.000 2.632 113 S HA 0.238 4.638 4.470 -0.117 0.000 0.267 113 S C 1.285 175.941 174.600 0.094 0.000 1.276 113 S CA -0.785 57.453 58.200 0.063 0.000 0.998 113 S CB 1.071 64.305 63.200 0.055 0.000 0.953 113 S HN 0.815 nan 8.310 nan 0.000 0.547 114 E N 0.918 121.162 120.200 0.074 0.000 2.085 114 E HA -0.198 4.081 4.350 -0.117 0.000 0.194 114 E C 2.364 179.059 176.600 0.159 0.000 0.994 114 E CA 1.686 58.146 56.400 0.101 0.000 0.801 114 E CB -0.567 29.169 29.700 0.060 0.000 0.743 114 E HN 0.915 nan 8.360 nan 0.000 0.453 115 E N 0.989 121.255 120.200 0.111 0.000 2.106 115 E HA -0.213 4.067 4.350 -0.117 0.000 0.192 115 E C 1.654 178.318 176.600 0.108 0.000 0.984 115 E CA 1.386 57.846 56.400 0.100 0.000 0.806 115 E CB -0.637 29.103 29.700 0.067 0.000 0.750 115 E HN 0.495 nan 8.360 nan 0.000 0.458 116 E N -1.173 119.096 120.200 0.115 0.000 2.106 116 E HA -0.015 4.265 4.350 -0.117 0.000 0.192 116 E C 1.887 178.570 176.600 0.139 0.000 0.984 116 E CA 1.031 57.496 56.400 0.110 0.000 0.806 116 E CB -0.233 29.527 29.700 0.100 0.000 0.750 116 E HN 0.628 nan 8.360 nan 0.000 0.458 117 F N 2.260 122.237 119.950 0.045 0.000 2.060 117 F HA -0.182 4.273 4.527 -0.119 0.000 0.295 117 F C 1.732 177.564 175.800 0.053 0.000 1.120 117 F CA 1.563 59.591 58.000 0.046 0.000 1.205 117 F CB -0.064 38.956 39.000 0.034 0.000 0.986 117 F HN -0.140 nan 8.300 nan 0.000 0.470 118 D N 0.763 121.265 120.400 0.170 0.000 2.116 118 D HA -0.212 4.358 4.640 -0.117 0.000 0.193 118 D C 2.361 178.637 176.300 -0.040 0.000 0.998 118 D CA 1.715 55.748 54.000 0.054 0.000 0.836 118 D CB -0.822 40.060 40.800 0.137 0.000 0.951 118 D HN 0.406 nan 8.370 nan 0.000 0.449 119 A N 0.472 123.297 122.820 0.009 0.000 1.902 119 A HA -0.132 4.118 4.320 -0.117 0.000 0.217 119 A C 2.560 180.156 177.584 0.021 0.000 1.181 119 A CA 1.321 53.371 52.037 0.023 0.000 0.623 119 A CB -0.726 18.301 19.000 0.045 0.000 0.818 119 A HN 0.156 nan 8.150 nan 0.000 0.443 120 V N 0.549 120.465 119.914 0.003 0.000 2.307 120 V HA -0.221 3.829 4.120 -0.117 0.000 0.245 120 V C 2.441 178.542 176.094 0.013 0.000 1.045 120 V CA 1.665 64.009 62.300 0.073 0.000 1.024 120 V CB -0.640 31.208 31.823 0.042 0.000 0.651 120 V HN 0.500 nan 8.190 nan 0.000 0.449 121 I N 0.724 121.162 120.570 -0.219 0.000 2.226 121 I HA -0.223 3.877 4.170 -0.117 0.000 0.245 121 I C 2.708 178.795 176.117 -0.050 0.000 1.100 121 I CA 1.989 63.155 61.300 -0.224 0.000 1.374 121 I CB -1.712 36.007 38.000 -0.469 0.000 1.057 121 I HN 0.307 nan 8.210 nan 0.000 0.413 122 A N 0.613 123.415 122.820 -0.029 0.000 1.858 122 A HA -0.146 4.104 4.320 -0.117 0.000 0.216 122 A C 2.553 180.174 177.584 0.062 0.000 1.190 122 A CA 2.060 54.118 52.037 0.034 0.000 0.617 122 A CB -0.994 18.028 19.000 0.036 0.000 0.827 122 A HN 0.243 nan 8.150 nan 0.000 0.443 123 V N -0.463 119.478 119.914 0.045 0.000 2.358 123 V HA -0.202 3.848 4.120 -0.117 0.000 0.246 123 V C 2.428 178.517 176.094 -0.008 0.000 1.047 123 V CA 1.980 64.278 62.300 -0.003 0.000 1.035 123 V CB -0.976 30.805 31.823 -0.071 0.000 0.658 123 V HN 0.632 nan 8.190 nan 0.000 0.452 124 H N -1.106 117.989 119.070 0.042 0.000 2.266 124 H HA 0.008 4.495 4.556 -0.115 0.000 0.308 124 H C 2.117 177.465 175.328 0.032 0.000 1.057 124 H CA 1.907 57.968 56.048 0.022 0.000 1.330 124 H CB -0.110 29.587 29.762 -0.109 0.000 1.400 124 H HN 0.270 nan 8.280 nan 0.000 0.503 125 L N 1.369 122.671 121.223 0.131 0.000 2.049 125 L HA -0.045 4.225 4.340 -0.117 0.000 0.203 125 L C 2.489 179.486 176.870 0.210 0.000 1.074 125 L CA 1.659 56.563 54.840 0.108 0.000 0.749 125 L CB -0.480 41.604 42.059 0.042 0.000 0.907 125 L HN 0.013 nan 8.230 nan 0.000 0.439 126 K N -0.883 119.622 120.400 0.175 0.000 2.057 126 K HA -0.117 4.133 4.320 -0.117 0.000 0.207 126 K C 1.978 178.734 176.600 0.260 0.000 1.049 126 K CA 1.403 57.834 56.287 0.240 0.000 0.931 126 K CB -0.635 31.983 32.500 0.196 0.000 0.714 126 K HN 0.463 nan 8.250 nan 0.000 0.440 127 G N -0.144 108.771 108.800 0.192 0.000 2.446 127 G HA2 -0.287 3.603 3.960 -0.117 0.000 0.217 127 G HA3 -0.287 3.603 3.960 -0.117 0.000 0.217 127 G C 1.043 176.027 174.900 0.140 0.000 1.168 127 G CA 1.344 46.527 45.100 0.137 0.000 0.771 127 G HN 0.375 nan 8.290 nan 0.000 0.551 128 H N -0.980 118.137 119.070 0.079 0.000 2.319 128 H HA -0.021 4.466 4.556 -0.116 0.000 0.299 128 H C 2.067 177.431 175.328 0.059 0.000 1.092 128 H CA 1.614 57.700 56.048 0.064 0.000 1.302 128 H CB -0.397 29.418 29.762 0.088 0.000 1.373 128 H HN 0.382 nan 8.280 nan 0.000 0.497 129 F N 0.402 120.427 119.950 0.124 0.000 2.146 129 F HA -0.143 4.313 4.527 -0.119 0.000 0.298 129 F C 2.488 178.194 175.800 -0.156 0.000 1.096 129 F CA 1.034 59.067 58.000 0.056 0.000 1.275 129 F CB -0.266 38.825 39.000 0.151 0.000 1.008 129 F HN 0.181 nan 8.300 nan 0.000 0.480 130 A N -0.075 122.748 122.820 0.005 0.000 1.877 130 A HA -0.244 4.006 4.320 -0.117 0.000 0.216 130 A C 2.222 179.567 177.584 -0.399 0.000 1.186 130 A CA 2.524 54.221 52.037 -0.568 0.000 0.620 130 A CB -1.613 17.145 19.000 -0.403 0.000 0.822 130 A HN 0.517 nan 8.150 nan 0.000 0.443 131 T N -2.470 111.967 114.554 -0.196 0.000 2.821 131 T HA -0.110 4.170 4.350 -0.117 0.000 0.267 131 T C 1.905 176.495 174.700 -0.183 0.000 1.046 131 T CA 1.623 63.625 62.100 -0.163 0.000 1.139 131 T CB -0.463 68.319 68.868 -0.144 0.000 0.871 131 T HN 0.364 nan 8.240 nan 0.000 0.454 132 M N 0.896 120.378 119.600 -0.197 0.000 2.117 132 M HA 0.000 4.410 4.480 -0.117 0.000 0.262 132 M C 2.663 178.825 176.300 -0.229 0.000 1.065 132 M CA 1.955 57.147 55.300 -0.180 0.000 1.114 132 M CB -0.354 32.106 32.600 -0.234 0.000 1.361 132 M HN 0.245 nan 8.290 nan 0.000 0.408 133 R N 0.192 120.461 120.500 -0.386 0.000 2.083 133 R HA -0.164 4.106 4.340 -0.117 0.000 0.237 133 R C 1.920 178.009 176.300 -0.351 0.000 1.137 133 R CA 1.978 57.846 56.100 -0.387 0.000 0.951 133 R CB -0.867 29.134 30.300 -0.498 0.000 0.851 133 R HN 0.435 nan 8.270 nan 0.000 0.434 134 H N -0.362 118.574 119.070 -0.223 0.000 2.403 134 H HA 0.194 4.681 4.556 -0.117 0.000 0.298 134 H C 1.853 177.062 175.328 -0.199 0.000 1.059 134 H CA 1.423 57.352 56.048 -0.198 0.000 1.363 134 H CB -0.344 29.263 29.762 -0.258 0.000 1.410 134 H HN 0.438 nan 8.280 nan 0.000 0.528 135 A N 1.258 123.982 122.820 -0.160 0.000 1.930 135 A HA -0.034 4.216 4.320 -0.117 0.000 0.217 135 A C 2.667 180.127 177.584 -0.207 0.000 1.175 135 A CA 1.525 53.325 52.037 -0.395 0.000 0.627 135 A CB -0.690 17.990 19.000 -0.533 0.000 0.815 135 A HN 0.406 nan 8.150 nan 0.000 0.443 136 A N -0.044 122.818 122.820 0.071 0.000 1.902 136 A HA 0.174 4.424 4.320 -0.117 0.000 0.217 136 A C 2.488 180.137 177.584 0.107 0.000 1.181 136 A CA 1.985 54.201 52.037 0.298 0.000 0.623 136 A CB -0.996 18.164 19.000 0.268 0.000 0.818 136 A HN 1.053 nan 8.150 nan 0.000 0.443 137 A N -1.488 121.345 122.820 0.020 0.000 1.972 137 A HA -0.112 4.138 4.320 -0.117 0.000 0.219 137 A C 2.120 179.684 177.584 -0.033 0.000 1.169 137 A CA 1.706 53.733 52.037 -0.018 0.000 0.635 137 A CB -0.745 18.273 19.000 0.029 0.000 0.810 137 A HN 0.791 nan 8.150 nan 0.000 0.446 138 Y N -1.108 119.097 120.300 -0.159 0.000 2.163 138 Y HA -0.187 4.292 4.550 -0.118 0.000 0.288 138 Y C 2.208 178.034 175.900 -0.124 0.000 1.136 138 Y CA 1.595 59.572 58.100 -0.204 0.000 1.147 138 Y CB -0.343 37.899 38.460 -0.363 0.000 0.987 138 Y HN 0.417 nan 8.280 nan 0.000 0.509 139 W N 1.176 122.379 121.300 -0.162 0.000 2.381 139 W HA -0.106 4.484 4.660 -0.117 0.000 0.301 139 W C 2.724 179.030 176.519 -0.355 0.000 1.205 139 W CA 1.664 58.873 57.345 -0.227 0.000 1.285 139 W CB -0.981 28.526 29.460 0.079 0.000 1.133 139 W HN 0.152 nan 8.180 nan 0.000 0.521 140 R N 0.507 120.777 120.500 -0.383 0.000 2.083 140 R HA -0.128 4.142 4.340 -0.117 0.000 0.237 140 R C 2.421 178.513 176.300 -0.347 0.000 1.137 140 R CA 2.117 57.757 56.100 -0.766 0.000 0.951 140 R CB -1.011 28.687 30.300 -1.004 0.000 0.851 140 R HN 0.118 nan 8.270 nan 0.000 0.434 141 G N 1.055 109.698 108.800 -0.262 0.000 2.422 141 G HA2 -0.224 3.666 3.960 -0.117 0.000 0.218 141 G HA3 -0.224 3.666 3.960 -0.117 0.000 0.218 141 G C 1.503 176.291 174.900 -0.186 0.000 1.146 141 G CA 0.531 45.519 45.100 -0.186 0.000 0.769 141 G HN 0.242 nan 8.290 nan 0.000 0.547 142 L N 0.487 121.553 121.223 -0.261 0.000 2.093 142 L HA -0.057 4.212 4.340 -0.117 0.000 0.208 142 L C 3.100 179.908 176.870 -0.103 0.000 1.085 142 L CA 1.227 55.943 54.840 -0.207 0.000 0.755 142 L CB -0.350 41.540 42.059 -0.282 0.000 0.904 142 L HN 0.378 nan 8.230 nan 0.000 0.435 143 S N 0.302 115.950 115.700 -0.087 0.000 2.355 143 S HA -0.216 4.184 4.470 -0.117 0.000 0.222 143 S C 2.358 176.936 174.600 -0.037 0.000 1.031 143 S CA 1.803 59.984 58.200 -0.032 0.000 0.993 143 S CB -0.065 63.145 63.200 0.017 0.000 0.859 143 S HN 0.402 nan 8.310 nan 0.000 0.453 144 K N 0.598 120.960 120.400 -0.064 0.000 2.209 144 K HA 0.262 4.512 4.320 -0.117 0.000 0.204 144 K C 2.029 178.607 176.600 -0.036 0.000 1.048 144 K CA 1.563 57.822 56.287 -0.046 0.000 0.940 144 K CB -1.292 31.173 32.500 -0.059 0.000 0.729 144 K HN 0.648 nan 8.250 nan 0.000 0.451 145 A N -0.806 121.987 122.820 -0.045 0.000 2.208 145 A HA 0.452 4.702 4.320 -0.117 0.000 0.209 145 A C 2.076 179.647 177.584 -0.023 0.000 1.161 145 A CA 1.102 53.119 52.037 -0.033 0.000 0.782 145 A CB -0.551 18.424 19.000 -0.041 0.000 0.816 145 A HN 1.579 nan 8.150 nan 0.000 0.477 146 G N -2.282 106.506 108.800 -0.021 0.000 2.143 146 G HA2 0.001 3.891 3.960 -0.117 0.000 0.248 146 G HA3 0.001 3.891 3.960 -0.117 0.000 0.248 146 G C 0.411 175.305 174.900 -0.009 0.000 0.991 146 G CA 1.120 46.213 45.100 -0.011 0.000 0.689 146 G HN 1.227 nan 8.290 nan 0.000 0.522 147 K N -0.317 120.074 120.400 -0.015 0.000 2.138 147 K HA 0.910 5.159 4.320 -0.117 0.000 0.251 147 K C 0.783 177.382 176.600 -0.002 0.000 1.015 147 K CA 0.520 56.803 56.287 -0.008 0.000 0.917 147 K CB 0.439 32.931 32.500 -0.013 0.000 1.021 147 K HN 1.956 nan 8.250 nan 0.000 0.485 148 A N 0.623 123.447 122.820 0.006 0.000 2.450 148 A HA 0.519 4.769 4.320 -0.117 0.000 0.255 148 A C -0.336 177.253 177.584 0.009 0.000 1.096 148 A CA -0.203 51.836 52.037 0.004 0.000 0.778 148 A CB -0.046 18.957 19.000 0.005 0.000 1.031 148 A HN 0.815 nan 8.150 nan 0.000 0.494 149 V N 3.366 123.272 119.914 -0.014 0.000 2.443 149 V HA 0.355 4.404 4.120 -0.117 0.000 0.293 149 V C -0.784 175.237 176.094 -0.122 0.000 1.021 149 V CA -0.345 61.927 62.300 -0.046 0.000 0.848 149 V CB 1.706 33.516 31.823 -0.023 0.000 0.998 149 V HN 0.932 nan 8.190 nan 0.000 0.424 150 D N 3.718 124.022 120.400 -0.161 0.000 2.613 150 D HA 0.421 4.991 4.640 -0.117 0.000 0.312 150 D C 0.417 176.536 176.300 -0.301 0.000 1.202 150 D CA -0.011 53.872 54.000 -0.196 0.000 0.825 150 D CB 0.889 41.618 40.800 -0.119 0.000 1.113 150 D HN 0.650 nan 8.370 nan 0.000 0.502 151 G N 1.251 109.708 108.800 -0.572 0.000 2.451 151 G HA2 0.648 4.538 3.960 -0.117 0.000 0.303 151 G HA3 0.648 4.538 3.960 -0.117 0.000 0.303 151 G C -0.319 174.146 174.900 -0.725 0.000 1.166 151 G CA -0.621 43.876 45.100 -1.005 0.000 0.884 151 G HN 0.150 nan 8.290 nan 0.000 0.514 152 R N 0.740 120.897 120.500 -0.572 0.000 2.522 152 R HA 0.320 4.589 4.340 -0.117 0.000 0.283 152 R C -1.224 175.063 176.300 -0.022 0.000 1.074 152 R CA -0.568 55.397 56.100 -0.225 0.000 0.925 152 R CB 1.877 32.111 30.300 -0.110 0.000 1.205 152 R HN 0.477 nan 8.270 nan 0.000 0.436 153 I N 4.237 124.813 120.570 0.010 0.000 2.378 153 I HA 0.450 4.550 4.170 -0.117 0.000 0.291 153 I C -0.290 175.864 176.117 0.061 0.000 0.992 153 I CA -1.010 60.345 61.300 0.092 0.000 1.154 153 I CB 1.624 39.696 38.000 0.119 0.000 1.315 153 I HN 0.388 nan 8.210 nan 0.000 0.448 154 I N 6.320 126.926 120.570 0.061 0.000 2.411 154 I HA 0.318 4.418 4.170 -0.117 0.000 0.284 154 I C -0.150 176.016 176.117 0.081 0.000 1.012 154 I CA -0.299 61.049 61.300 0.080 0.000 1.119 154 I CB 0.997 39.045 38.000 0.080 0.000 1.261 154 I HN 0.456 nan 8.210 nan 0.000 0.448 155 N N 3.326 122.108 118.700 0.138 0.000 2.482 155 N HA 0.515 5.185 4.740 -0.117 0.000 0.279 155 N C -0.563 175.126 175.510 0.297 0.000 1.182 155 N CA -0.455 52.743 53.050 0.246 0.000 0.969 155 N CB 1.461 40.141 38.487 0.322 0.000 1.201 155 N HN 0.401 nan 8.380 nan 0.000 0.523 156 T N -0.184 114.667 114.554 0.495 0.000 2.842 156 T HA 0.304 4.584 4.350 -0.117 0.000 0.308 156 T C 0.549 175.330 174.700 0.134 0.000 1.041 156 T CA -0.456 61.821 62.100 0.295 0.000 0.964 156 T CB 1.050 70.106 68.868 0.313 0.000 0.972 156 T HN 0.357 nan 8.240 nan 0.000 0.460 157 S N 2.475 118.218 115.700 0.072 0.000 2.397 157 S HA 0.866 5.266 4.470 -0.117 0.000 0.261 157 S C -0.038 174.555 174.600 -0.011 0.000 1.151 157 S CA -0.432 57.753 58.200 -0.026 0.000 1.022 157 S CB 1.072 64.267 63.200 -0.009 0.000 1.187 157 S HN 0.708 nan 8.310 nan 0.000 0.473 158 S N -2.239 113.445 115.700 -0.026 0.000 2.586 158 S HA 0.452 4.852 4.470 -0.117 0.000 0.277 158 S C 0.670 175.259 174.600 -0.019 0.000 1.131 158 S CA 0.097 58.292 58.200 -0.009 0.000 0.848 158 S CB 0.444 63.650 63.200 0.010 0.000 1.091 158 S HN 0.999 nan 8.310 nan 0.000 0.453 159 G N 1.909 110.668 108.800 -0.069 0.000 2.475 159 G HA2 -0.096 3.794 3.960 -0.117 0.000 0.220 159 G HA3 -0.096 3.794 3.960 -0.117 0.000 0.220 159 G C 1.584 176.491 174.900 0.012 0.000 1.125 159 G CA 1.384 46.453 45.100 -0.052 0.000 0.755 159 G HN 1.272 nan 8.290 nan 0.000 0.565 160 A N 0.742 123.527 122.820 -0.058 0.000 1.940 160 A HA 0.127 4.377 4.320 -0.117 0.000 0.219 160 A C 2.686 180.314 177.584 0.073 0.000 1.176 160 A CA 2.126 54.209 52.037 0.077 0.000 0.631 160 A CB -0.912 18.215 19.000 0.213 0.000 0.814 160 A HN 0.545 nan 8.150 nan 0.000 0.446 161 G N -0.645 108.155 108.800 -0.001 0.000 2.421 161 G HA2 0.013 3.902 3.960 -0.117 0.000 0.217 161 G HA3 0.013 3.902 3.960 -0.117 0.000 0.217 161 G C 1.504 176.441 174.900 0.061 0.000 1.143 161 G CA 0.911 46.005 45.100 -0.009 0.000 0.784 161 G HN 0.439 nan 8.290 nan 0.000 0.541 162 L N -1.059 120.205 121.223 0.069 0.000 2.102 162 L HA 0.153 4.423 4.340 -0.117 0.000 0.202 162 L C 2.613 179.510 176.870 0.045 0.000 1.076 162 L CA 0.869 55.743 54.840 0.058 0.000 0.761 162 L CB -0.072 42.006 42.059 0.031 0.000 0.921 162 L HN 0.118 nan 8.230 nan 0.000 0.444 163 Q N -0.658 119.206 119.800 0.108 0.000 2.246 163 Q HA 0.349 4.619 4.340 -0.117 0.000 0.222 163 Q C 0.302 176.377 176.000 0.126 0.000 0.851 163 Q CA 0.415 56.262 55.803 0.074 0.000 0.945 163 Q CB 1.576 30.337 28.738 0.040 0.000 1.122 163 Q HN 0.397 nan 8.270 nan 0.000 0.508 164 G N 0.380 109.286 108.800 0.176 0.000 2.690 164 G HA2 -0.054 3.836 3.960 -0.117 0.000 0.686 164 G HA3 -0.054 3.836 3.960 -0.117 0.000 0.686 164 G C -0.682 174.357 174.900 0.232 0.000 1.277 164 G CA -0.247 44.953 45.100 0.167 0.000 0.799 164 G HN 0.128 nan 8.290 nan 0.000 0.613 165 S N -0.390 115.419 115.700 0.182 0.000 2.720 165 S HA 0.553 4.953 4.470 -0.117 0.000 0.278 165 S C 0.172 174.844 174.600 0.119 0.000 1.172 165 S CA -0.037 58.271 58.200 0.181 0.000 1.019 165 S CB 1.419 64.704 63.200 0.142 0.000 1.049 165 S HN 1.656 nan 8.310 nan 0.000 0.483 166 V N 4.535 124.510 119.914 0.103 0.000 2.644 166 V HA 0.306 4.356 4.120 -0.117 0.000 0.305 166 V C 1.780 177.906 176.094 0.054 0.000 1.053 166 V CA 1.750 64.092 62.300 0.070 0.000 1.186 166 V CB 0.304 32.162 31.823 0.057 0.000 0.895 166 V HN 1.515 nan 8.190 nan 0.000 0.490 167 G N 3.970 112.799 108.800 0.048 0.000 2.162 167 G HA2 -0.268 3.622 3.960 -0.117 0.000 0.260 167 G HA3 -0.268 3.622 3.960 -0.117 0.000 0.260 167 G C 0.330 175.250 174.900 0.034 0.000 0.976 167 G CA 0.515 45.636 45.100 0.035 0.000 0.655 167 G HN 0.757 nan 8.290 nan 0.000 0.533 168 Q N -0.697 119.137 119.800 0.056 0.000 2.139 168 Q HA 0.376 4.645 4.340 -0.117 0.000 0.301 168 Q C 1.968 178.043 176.000 0.125 0.000 0.874 168 Q CA 0.193 56.039 55.803 0.072 0.000 1.116 168 Q CB 0.774 29.540 28.738 0.047 0.000 1.278 168 Q HN 0.409 nan 8.270 nan 0.000 0.426 169 G N 2.375 111.241 108.800 0.110 0.000 2.446 169 G HA2 -0.330 3.559 3.960 -0.117 0.000 0.217 169 G HA3 -0.330 3.559 3.960 -0.117 0.000 0.217 169 G C 1.312 176.295 174.900 0.138 0.000 1.168 169 G CA 1.470 46.642 45.100 0.121 0.000 0.771 169 G HN 0.505 nan 8.290 nan 0.000 0.551 170 N N 0.387 119.181 118.700 0.157 0.000 2.061 170 N HA -0.240 4.430 4.740 -0.117 0.000 0.193 170 N C 1.992 177.518 175.510 0.027 0.000 1.030 170 N CA 2.043 55.165 53.050 0.120 0.000 0.856 170 N CB -1.095 37.460 38.487 0.114 0.000 1.023 170 N HN 0.479 nan 8.380 nan 0.000 0.424 171 Y N 1.138 121.385 120.300 -0.088 0.000 2.200 171 Y HA -0.044 4.435 4.550 -0.119 0.000 0.290 171 Y C 2.374 178.178 175.900 -0.160 0.000 1.137 171 Y CA 1.748 59.733 58.100 -0.193 0.000 1.163 171 Y CB -0.255 38.108 38.460 -0.162 0.000 0.988 171 Y HN 0.086 nan 8.280 nan 0.000 0.518 172 S N 0.489 116.224 115.700 0.058 0.000 2.368 172 S HA -0.226 4.174 4.470 -0.117 0.000 0.225 172 S C 2.265 176.839 174.600 -0.043 0.000 1.030 172 S CA 1.104 59.310 58.200 0.011 0.000 0.999 172 S CB -0.839 62.420 63.200 0.099 0.000 0.844 172 S HN 0.640 nan 8.310 nan 0.000 0.459 173 A N 1.727 124.543 122.820 -0.006 0.000 1.877 173 A HA 0.079 4.329 4.320 -0.117 0.000 0.216 173 A C 2.386 179.930 177.584 -0.067 0.000 1.186 173 A CA 1.791 53.833 52.037 0.007 0.000 0.620 173 A CB -1.188 17.862 19.000 0.083 0.000 0.822 173 A HN 0.522 nan 8.150 nan 0.000 0.443 174 A N -0.457 122.266 122.820 -0.161 0.000 1.877 174 A HA -0.138 4.112 4.320 -0.117 0.000 0.216 174 A C 2.053 179.485 177.584 -0.254 0.000 1.186 174 A CA 1.812 53.724 52.037 -0.208 0.000 0.620 174 A CB -0.337 18.493 19.000 -0.283 0.000 0.822 174 A HN 0.340 nan 8.150 nan 0.000 0.443 175 K N 0.010 120.183 120.400 -0.379 0.000 2.211 175 K HA 0.062 4.312 4.320 -0.117 0.000 0.203 175 K C 2.173 178.680 176.600 -0.154 0.000 1.050 175 K CA 1.141 57.226 56.287 -0.337 0.000 0.945 175 K CB -0.776 31.443 32.500 -0.468 0.000 0.732 175 K HN 0.458 nan 8.250 nan 0.000 0.451 176 A N 1.190 123.958 122.820 -0.087 0.000 1.877 176 A HA -0.073 4.176 4.320 -0.117 0.000 0.216 176 A C 2.504 180.095 177.584 0.012 0.000 1.186 176 A CA 2.052 54.093 52.037 0.006 0.000 0.620 176 A CB -1.197 17.834 19.000 0.050 0.000 0.822 176 A HN 0.349 nan 8.150 nan 0.000 0.443 177 G N -0.003 108.792 108.800 -0.008 0.000 2.469 177 G HA2 -0.240 3.650 3.960 -0.117 0.000 0.219 177 G HA3 -0.240 3.650 3.960 -0.117 0.000 0.219 177 G C 1.520 176.433 174.900 0.022 0.000 1.150 177 G CA 1.236 46.348 45.100 0.020 0.000 0.763 177 G HN 0.484 nan 8.290 nan 0.000 0.561 178 I N 1.234 121.775 120.570 -0.048 0.000 2.315 178 I HA -0.126 3.974 4.170 -0.117 0.000 0.248 178 I C 3.256 179.376 176.117 0.004 0.000 1.117 178 I CA 0.842 62.104 61.300 -0.063 0.000 1.404 178 I CB -0.142 37.689 38.000 -0.283 0.000 1.071 178 I HN 0.248 nan 8.210 nan 0.000 0.419 179 A N 0.216 123.038 122.820 0.004 0.000 1.877 179 A HA -0.212 4.038 4.320 -0.117 0.000 0.216 179 A C 2.386 180.003 177.584 0.054 0.000 1.186 179 A CA 2.522 54.580 52.037 0.035 0.000 0.620 179 A CB -1.099 17.928 19.000 0.046 0.000 0.822 179 A HN 0.361 nan 8.150 nan 0.000 0.443 180 T N -0.096 114.496 114.554 0.063 0.000 2.904 180 T HA -0.073 4.207 4.350 -0.117 0.000 0.267 180 T C 1.785 176.523 174.700 0.064 0.000 1.059 180 T CA 1.285 63.424 62.100 0.066 0.000 1.137 180 T CB -0.288 68.616 68.868 0.061 0.000 0.879 180 T HN 0.283 nan 8.240 nan 0.000 0.467 181 L N 1.390 122.659 121.223 0.076 0.000 2.083 181 L HA -0.073 4.197 4.340 -0.117 0.000 0.209 181 L C 2.395 179.293 176.870 0.047 0.000 1.083 181 L CA 1.755 56.643 54.840 0.081 0.000 0.752 181 L CB -1.215 40.916 42.059 0.119 0.000 0.899 181 L HN 0.171 nan 8.230 nan 0.000 0.433 182 T N -0.119 114.467 114.554 0.054 0.000 2.684 182 T HA -0.195 4.085 4.350 -0.117 0.000 0.267 182 T C 1.940 176.655 174.700 0.025 0.000 1.036 182 T CA 1.920 64.047 62.100 0.045 0.000 1.148 182 T CB -0.339 68.563 68.868 0.057 0.000 0.863 182 T HN 0.327 nan 8.240 nan 0.000 0.436 183 L N 0.616 121.856 121.223 0.027 0.000 2.046 183 L HA -0.080 4.190 4.340 -0.117 0.000 0.208 183 L C 2.685 179.562 176.870 0.012 0.000 1.077 183 L CA 0.941 55.792 54.840 0.018 0.000 0.747 183 L CB -0.803 41.273 42.059 0.029 0.000 0.896 183 L HN 0.150 nan 8.230 nan 0.000 0.432 184 V N 0.282 120.209 119.914 0.021 0.000 2.307 184 V HA -0.169 3.881 4.120 -0.117 0.000 0.245 184 V C 2.672 178.764 176.094 -0.003 0.000 1.045 184 V CA 1.951 64.262 62.300 0.018 0.000 1.024 184 V CB -1.271 30.577 31.823 0.041 0.000 0.651 184 V HN 0.552 nan 8.190 nan 0.000 0.449 185 G N -0.204 108.588 108.800 -0.013 0.000 2.440 185 G HA2 -0.253 3.637 3.960 -0.117 0.000 0.218 185 G HA3 -0.253 3.637 3.960 -0.117 0.000 0.218 185 G C 1.795 176.666 174.900 -0.048 0.000 1.154 185 G CA 1.184 46.264 45.100 -0.033 0.000 0.767 185 G HN 0.606 nan 8.290 nan 0.000 0.552 186 A N 1.272 124.070 122.820 -0.037 0.000 1.883 186 A HA 0.153 4.403 4.320 -0.117 0.000 0.217 186 A C 2.842 180.385 177.584 -0.068 0.000 1.186 186 A CA 2.596 54.602 52.037 -0.053 0.000 0.624 186 A CB -0.919 18.064 19.000 -0.029 0.000 0.822 186 A HN 0.913 nan 8.150 nan 0.000 0.444 187 A N -0.657 122.136 122.820 -0.045 0.000 1.972 187 A HA -0.148 4.102 4.320 -0.117 0.000 0.219 187 A C 1.936 179.481 177.584 -0.064 0.000 1.169 187 A CA 1.663 53.674 52.037 -0.043 0.000 0.635 187 A CB -0.401 18.590 19.000 -0.016 0.000 0.810 187 A HN 0.665 nan 8.150 nan 0.000 0.446 188 E N -1.205 118.953 120.200 -0.070 0.000 2.190 188 E HA 0.078 4.358 4.350 -0.117 0.000 0.191 188 E C 1.710 178.179 176.600 -0.219 0.000 0.978 188 E CA 0.745 57.100 56.400 -0.076 0.000 0.839 188 E CB -0.033 29.659 29.700 -0.013 0.000 0.787 188 E HN 0.642 nan 8.360 nan 0.000 0.473 189 M N -0.252 119.167 119.600 -0.302 0.000 2.414 189 M HA 0.149 4.559 4.480 -0.117 0.000 0.251 189 M C 2.098 177.992 176.300 -0.676 0.000 1.116 189 M CA 0.207 55.116 55.300 -0.653 0.000 1.056 189 M CB 0.514 32.927 32.600 -0.312 0.000 1.388 189 M HN 0.103 nan 8.290 nan 0.000 0.487 190 G N 1.354 109.932 108.800 -0.370 0.000 2.469 190 G HA2 -0.337 3.553 3.960 -0.117 0.000 0.219 190 G HA3 -0.337 3.553 3.960 -0.117 0.000 0.219 190 G C 1.734 176.470 174.900 -0.274 0.000 1.150 190 G CA 1.700 46.641 45.100 -0.266 0.000 0.763 190 G HN 0.499 nan 8.290 nan 0.000 0.561 191 R N 0.270 120.592 120.500 -0.296 0.000 2.133 191 R HA -0.151 4.119 4.340 -0.117 0.000 0.247 191 R C 2.026 178.285 176.300 -0.069 0.000 1.151 191 R CA 2.046 58.052 56.100 -0.157 0.000 0.971 191 R CB -1.541 28.712 30.300 -0.078 0.000 0.866 191 R HN 0.974 nan 8.270 nan 0.000 0.447 192 Y N -3.284 116.996 120.300 -0.032 0.000 2.734 192 Y HA 0.563 5.043 4.550 -0.116 0.000 0.278 192 Y C 1.175 177.019 175.900 -0.093 0.000 1.108 192 Y CA -1.020 57.056 58.100 -0.041 0.000 1.211 192 Y CB -0.469 37.988 38.460 -0.005 0.000 1.182 192 Y HN 0.308 nan 8.280 nan 0.000 0.547 193 G N 0.385 109.114 108.800 -0.118 0.000 2.160 193 G HA2 -0.221 3.669 3.960 -0.117 0.000 0.244 193 G HA3 -0.221 3.669 3.960 -0.117 0.000 0.244 193 G C -0.610 174.131 174.900 -0.264 0.000 1.022 193 G CA 0.115 45.123 45.100 -0.153 0.000 0.741 193 G HN 0.357 nan 8.290 nan 0.000 0.508 194 V N 1.404 121.128 119.914 -0.316 0.000 2.448 194 V HA 0.744 4.794 4.120 -0.117 0.000 0.295 194 V C 0.796 176.722 176.094 -0.281 0.000 1.025 194 V CA -0.010 62.050 62.300 -0.399 0.000 0.859 194 V CB 1.697 33.291 31.823 -0.382 0.000 0.988 194 V HN 0.759 nan 8.190 nan 0.000 0.431 195 T N 2.313 116.719 114.554 -0.247 0.000 2.928 195 T HA 0.770 5.049 4.350 -0.117 0.000 0.284 195 T C -0.656 173.983 174.700 -0.102 0.000 1.008 195 T CA -0.637 61.374 62.100 -0.148 0.000 1.057 195 T CB 1.697 70.495 68.868 -0.116 0.000 1.018 195 T HN 0.357 nan 8.240 nan 0.000 0.493 196 V N 3.733 123.619 119.914 -0.046 0.000 2.524 196 V HA 0.546 4.596 4.120 -0.117 0.000 0.297 196 V C -0.713 175.401 176.094 0.033 0.000 1.035 196 V CA -0.922 61.376 62.300 -0.002 0.000 0.867 196 V CB 1.407 33.227 31.823 -0.006 0.000 1.004 196 V HN 0.984 nan 8.190 nan 0.000 0.426 197 N N 2.154 120.898 118.700 0.072 0.000 2.571 197 N HA 0.892 5.562 4.740 -0.117 0.000 0.273 197 N C -0.823 174.769 175.510 0.136 0.000 1.340 197 N CA -0.466 52.655 53.050 0.118 0.000 0.789 197 N CB 2.811 41.426 38.487 0.213 0.000 1.514 197 N HN 0.782 nan 8.380 nan 0.000 0.499 198 A N 0.446 123.359 122.820 0.155 0.000 2.475 198 A HA 0.752 5.002 4.320 -0.117 0.000 0.301 198 A C -0.645 177.070 177.584 0.219 0.000 1.059 198 A CA -0.689 51.446 52.037 0.164 0.000 0.710 198 A CB 0.908 19.979 19.000 0.117 0.000 1.288 198 A HN 0.639 nan 8.150 nan 0.000 0.408 199 I N -1.235 119.460 120.570 0.209 0.000 2.607 199 I HA 0.872 4.971 4.170 -0.117 0.000 0.305 199 I C 0.079 176.296 176.117 0.167 0.000 0.995 199 I CA -0.946 60.484 61.300 0.218 0.000 1.148 199 I CB 2.344 40.465 38.000 0.202 0.000 1.323 199 I HN 0.658 nan 8.210 nan 0.000 0.461 200 A N 5.423 128.333 122.820 0.151 0.000 2.709 200 A HA 0.697 4.947 4.320 -0.117 0.000 0.332 200 A C -2.749 174.898 177.584 0.105 0.000 1.241 200 A CA -1.404 50.697 52.037 0.107 0.000 0.782 200 A CB 0.004 19.050 19.000 0.076 0.000 1.109 200 A HN 0.598 nan 8.150 nan 0.000 0.472 201 P HA 0.475 nan 4.420 nan 0.000 0.284 201 P C -0.292 177.046 177.300 0.064 0.000 1.258 201 P CA -0.268 62.895 63.100 0.104 0.000 0.824 201 P CB 1.761 33.540 31.700 0.131 0.000 1.038 202 S N 0.056 115.785 115.700 0.048 0.000 2.532 202 S HA 0.800 5.200 4.470 -0.117 0.000 0.299 202 S C -0.932 173.677 174.600 0.015 0.000 1.105 202 S CA -0.275 57.937 58.200 0.020 0.000 1.018 202 S CB 0.915 64.114 63.200 -0.002 0.000 1.021 202 S HN 0.756 nan 8.310 nan 0.000 0.483 203 A N 3.205 126.026 122.820 0.001 0.000 2.567 203 A HA 0.638 4.888 4.320 -0.117 0.000 0.291 203 A C -0.726 176.845 177.584 -0.021 0.000 1.048 203 A CA -0.888 51.141 52.037 -0.014 0.000 0.661 203 A CB 0.846 19.841 19.000 -0.008 0.000 1.288 203 A HN 0.699 nan 8.150 nan 0.000 0.424 224 D N 4.899 125.005 120.400 -0.490 0.000 2.441 224 D HA 0.536 5.106 4.640 -0.117 0.000 0.221 224 D C 0.843 176.636 176.300 -0.845 0.000 1.156 224 D CA 0.592 54.304 54.000 -0.480 0.000 0.896 224 D CB 1.531 42.182 40.800 -0.248 0.000 1.028 224 D HN 0.656 nan 8.370 nan 0.000 0.509 225 A N 4.598 126.955 122.820 -0.770 0.000 1.969 225 A HA -0.114 4.136 4.320 -0.117 0.000 0.218 225 A C 1.852 179.254 177.584 -0.304 0.000 1.169 225 A CA 0.792 52.439 52.037 -0.650 0.000 0.635 225 A CB -0.220 18.640 19.000 -0.232 0.000 0.810 225 A HN 0.570 nan 8.150 nan 0.000 0.445 226 M N -0.025 119.446 119.600 -0.214 0.000 2.618 226 M HA 0.203 4.613 4.480 -0.117 0.000 0.240 226 M C 1.070 177.306 176.300 -0.107 0.000 1.123 226 M CA -0.091 55.138 55.300 -0.118 0.000 1.060 226 M CB -1.507 31.044 32.600 -0.082 0.000 1.535 226 M HN 0.383 nan 8.290 nan 0.000 0.507 227 A N 2.176 124.906 122.820 -0.150 0.000 2.520 227 A HA 0.202 4.451 4.320 -0.117 0.000 0.245 227 A C -1.171 176.378 177.584 -0.057 0.000 1.072 227 A CA -0.864 51.112 52.037 -0.101 0.000 0.761 227 A CB -0.321 18.610 19.000 -0.116 0.000 1.004 227 A HN 0.177 nan 8.150 nan 0.000 0.499 228 P HA -0.082 nan 4.420 nan 0.000 0.220 228 P C 1.397 178.687 177.300 -0.016 0.000 1.148 228 P CA 1.803 64.882 63.100 -0.036 0.000 0.803 228 P CB 0.001 31.668 31.700 -0.056 0.000 0.782 229 E N 0.727 120.925 120.200 -0.003 0.000 2.209 229 E HA -0.235 4.045 4.350 -0.117 0.000 0.196 229 E C 1.760 178.396 176.600 0.060 0.000 0.993 229 E CA 1.359 57.776 56.400 0.028 0.000 0.819 229 E CB -1.586 28.132 29.700 0.030 0.000 0.745 229 E HN 0.321 nan 8.360 nan 0.000 0.477 230 N N -0.034 118.702 118.700 0.061 0.000 2.396 230 N HA -0.060 4.610 4.740 -0.117 0.000 0.180 230 N C 1.824 177.395 175.510 0.101 0.000 1.028 230 N CA 1.278 54.391 53.050 0.104 0.000 0.893 230 N CB 0.323 38.876 38.487 0.110 0.000 0.967 230 N HN 0.380 nan 8.380 nan 0.000 0.440 231 V N 0.424 120.398 119.914 0.101 0.000 2.649 231 V HA -0.053 3.997 4.120 -0.117 0.000 0.248 231 V C 2.006 178.223 176.094 0.206 0.000 1.054 231 V CA 1.022 63.410 62.300 0.148 0.000 1.073 231 V CB -0.357 31.560 31.823 0.157 0.000 0.699 231 V HN 0.214 nan 8.190 nan 0.000 0.463 232 S N 0.483 116.320 115.700 0.228 0.000 2.382 232 S HA -0.109 4.291 4.470 -0.117 0.000 0.228 232 S C -0.187 174.434 174.600 0.036 0.000 1.027 232 S CA 1.639 59.992 58.200 0.255 0.000 0.991 232 S CB -1.257 62.110 63.200 0.279 0.000 0.823 232 S HN 0.497 nan 8.310 nan 0.000 0.469 233 P HA -0.086 nan 4.420 nan 0.000 0.216 233 P C 1.581 178.854 177.300 -0.046 0.000 1.153 233 P CA 0.665 63.741 63.100 -0.041 0.000 0.858 233 P CB -0.042 31.643 31.700 -0.025 0.000 0.789 234 L N -0.720 120.481 121.223 -0.036 0.000 2.141 234 L HA -0.102 4.168 4.340 -0.117 0.000 0.209 234 L C 2.059 178.928 176.870 -0.002 0.000 1.094 234 L CA 1.694 56.507 54.840 -0.044 0.000 0.763 234 L CB -1.085 40.898 42.059 -0.126 0.000 0.908 234 L HN -0.195 nan 8.230 nan 0.000 0.437 235 V N -1.322 118.563 119.914 -0.048 0.000 2.343 235 V HA -0.265 3.785 4.120 -0.117 0.000 0.247 235 V C 2.501 178.519 176.094 -0.126 0.000 1.051 235 V CA 1.636 63.900 62.300 -0.060 0.000 1.036 235 V CB -0.682 31.020 31.823 -0.202 0.000 0.654 235 V HN 0.325 nan 8.190 nan 0.000 0.451 236 V N -1.115 118.554 119.914 -0.408 0.000 2.295 236 V HA -0.291 3.758 4.120 -0.117 0.000 0.246 236 V C 2.037 177.983 176.094 -0.247 0.000 1.049 236 V CA 2.436 64.290 62.300 -0.744 0.000 1.024 236 V CB -0.762 30.623 31.823 -0.731 0.000 0.648 236 V HN 0.778 nan 8.190 nan 0.000 0.447 237 W N 0.417 121.579 121.300 -0.230 0.000 2.358 237 W HA -0.161 4.428 4.660 -0.118 0.000 0.303 237 W C 2.192 178.655 176.519 -0.094 0.000 1.208 237 W CA 1.601 58.858 57.345 -0.147 0.000 1.274 237 W CB -0.276 29.094 29.460 -0.150 0.000 1.138 237 W HN 0.138 nan 8.180 nan 0.000 0.515 238 L N 0.309 121.537 121.223 0.009 0.000 2.127 238 L HA -0.139 4.131 4.340 -0.117 0.000 0.211 238 L C 2.504 179.248 176.870 -0.209 0.000 1.089 238 L CA 1.451 56.213 54.840 -0.130 0.000 0.757 238 L CB -1.324 40.780 42.059 0.074 0.000 0.899 238 L HN 0.236 nan 8.230 nan 0.000 0.434 239 G N -0.935 107.826 108.800 -0.066 0.000 2.848 239 G HA2 -0.089 3.801 3.960 -0.117 0.000 0.208 239 G HA3 -0.089 3.801 3.960 -0.117 0.000 0.208 239 G C 0.770 175.621 174.900 -0.083 0.000 1.152 239 G CA 0.496 45.617 45.100 0.036 0.000 0.789 239 G HN 0.431 nan 8.290 nan 0.000 0.531 240 S N -0.796 114.734 115.700 -0.283 0.000 2.652 240 S HA 0.617 5.017 4.470 -0.117 0.000 0.270 240 S C 1.671 176.071 174.600 -0.332 0.000 1.243 240 S CA 0.216 58.233 58.200 -0.304 0.000 0.999 240 S CB 1.783 64.742 63.200 -0.402 0.000 0.973 240 S HN 0.361 nan 8.310 nan 0.000 0.544 241 A N 0.681 123.370 122.820 -0.218 0.000 1.940 241 A HA -0.122 4.128 4.320 -0.117 0.000 0.219 241 A C 2.076 179.533 177.584 -0.212 0.000 1.176 241 A CA 1.823 53.753 52.037 -0.177 0.000 0.631 241 A CB -1.278 17.661 19.000 -0.103 0.000 0.814 241 A HN 1.023 nan 8.150 nan 0.000 0.446 242 E N -0.187 119.865 120.200 -0.246 0.000 2.160 242 E HA -0.131 4.149 4.350 -0.117 0.000 0.195 242 E C 1.552 177.983 176.600 -0.282 0.000 0.991 242 E CA 0.894 57.195 56.400 -0.165 0.000 0.810 242 E CB -0.202 29.508 29.700 0.015 0.000 0.742 242 E HN 0.560 nan 8.360 nan 0.000 0.466 243 A N 0.030 122.428 122.820 -0.703 0.000 2.327 243 A HA 0.196 4.446 4.320 -0.117 0.000 0.228 243 A C 1.942 179.335 177.584 -0.319 0.000 1.275 243 A CA 0.677 52.228 52.037 -0.810 0.000 0.875 243 A CB -0.668 17.514 19.000 -1.364 0.000 0.925 243 A HN 0.328 nan 8.150 nan 0.000 0.493 244 R N 0.438 120.814 120.500 -0.208 0.000 2.139 244 R HA -0.173 4.097 4.340 -0.117 0.000 0.243 244 R C 1.110 177.365 176.300 -0.075 0.000 1.145 244 R CA 1.998 58.018 56.100 -0.133 0.000 0.976 244 R CB -0.977 29.262 30.300 -0.101 0.000 0.866 244 R HN 0.566 nan 8.270 nan 0.000 0.449 245 D N -0.730 119.656 120.400 -0.024 0.000 2.340 245 D HA 0.162 4.732 4.640 -0.117 0.000 0.217 245 D C -0.644 175.689 176.300 0.056 0.000 1.081 245 D CA 0.246 54.257 54.000 0.018 0.000 0.842 245 D CB 0.675 41.500 40.800 0.042 0.000 0.934 245 D HN 0.249 nan 8.370 nan 0.000 0.511 246 V N 0.662 120.618 119.914 0.070 0.000 2.347 246 V HA 0.458 4.508 4.120 -0.117 0.000 0.280 246 V C 0.246 176.389 176.094 0.082 0.000 1.021 246 V CA -0.260 62.124 62.300 0.140 0.000 0.847 246 V CB 1.823 33.820 31.823 0.290 0.000 0.990 246 V HN -0.105 nan 8.190 nan 0.000 0.444 247 T N 2.797 117.387 114.554 0.061 0.000 2.932 247 T HA 0.596 4.876 4.350 -0.117 0.000 0.318 247 T C 0.571 175.279 174.700 0.012 0.000 1.265 247 T CA 0.639 62.753 62.100 0.023 0.000 1.036 247 T CB 1.493 70.347 68.868 -0.024 0.000 1.209 247 T HN 1.516 nan 8.240 nan 0.000 0.484 248 G N 2.739 111.541 108.800 0.004 0.000 2.153 248 G HA2 -0.178 3.712 3.960 -0.117 0.000 0.252 248 G HA3 -0.178 3.712 3.960 -0.117 0.000 0.252 248 G C -0.091 174.782 174.900 -0.046 0.000 0.994 248 G CA 0.289 45.382 45.100 -0.013 0.000 0.698 248 G HN 0.653 nan 8.290 nan 0.000 0.521 249 K N -0.135 120.223 120.400 -0.068 0.000 2.098 249 K HA 0.717 4.967 4.320 -0.117 0.000 0.258 249 K C -0.021 176.406 176.600 -0.287 0.000 0.973 249 K CA -0.803 55.326 56.287 -0.263 0.000 0.898 249 K CB 2.358 34.590 32.500 -0.446 0.000 1.057 249 K HN 0.171 nan 8.250 nan 0.000 0.447 250 V N 3.468 123.136 119.914 -0.410 0.000 2.407 250 V HA 0.407 4.457 4.120 -0.117 0.000 0.291 250 V C -0.973 174.910 176.094 -0.353 0.000 1.018 250 V CA -0.781 61.378 62.300 -0.235 0.000 0.842 250 V CB 0.534 32.299 31.823 -0.096 0.000 0.996 250 V HN 0.507 nan 8.190 nan 0.000 0.426 251 F N 2.267 122.249 119.950 0.053 0.000 2.444 251 F HA 0.515 4.976 4.527 -0.110 0.000 0.342 251 F C 0.658 176.489 175.800 0.052 0.000 1.121 251 F CA -0.620 57.409 58.000 0.049 0.000 0.997 251 F CB 1.561 40.594 39.000 0.055 0.000 1.130 251 F HN 0.431 nan 8.300 nan 0.000 0.454 252 E N 2.907 123.233 120.200 0.211 0.000 2.227 252 E HA 0.552 4.831 4.350 -0.117 0.000 0.282 252 E C -0.964 175.724 176.600 0.148 0.000 1.015 252 E CA -0.768 55.721 56.400 0.149 0.000 0.823 252 E CB 1.967 31.733 29.700 0.109 0.000 1.081 252 E HN 0.445 nan 8.360 nan 0.000 0.396 253 V N -0.047 119.942 119.914 0.125 0.000 2.841 253 V HA 0.677 4.727 4.120 -0.117 0.000 0.310 253 V C -0.713 175.435 176.094 0.091 0.000 1.090 253 V CA -0.777 61.587 62.300 0.107 0.000 0.930 253 V CB 1.989 33.877 31.823 0.108 0.000 1.014 253 V HN 0.808 nan 8.190 nan 0.000 0.425 254 E N 2.416 122.668 120.200 0.086 0.000 2.406 254 E HA 0.503 4.783 4.350 -0.117 0.000 0.297 254 E C 0.377 177.038 176.600 0.101 0.000 0.917 254 E CA 0.299 56.744 56.400 0.076 0.000 0.795 254 E CB 1.590 31.327 29.700 0.063 0.000 1.285 254 E HN 1.905 nan 8.360 nan 0.000 0.400 255 G N 3.252 112.119 108.800 0.110 0.000 2.596 255 G HA2 -0.397 3.493 3.960 -0.117 0.000 0.304 255 G HA3 -0.397 3.493 3.960 -0.117 0.000 0.304 255 G C 0.756 175.848 174.900 0.321 0.000 1.189 255 G CA 0.287 45.535 45.100 0.247 0.000 0.986 255 G HN 0.921 nan 8.290 nan 0.000 0.548 256 G N 0.473 109.455 108.800 0.303 0.000 3.141 256 G HA2 0.436 4.326 3.960 -0.117 0.000 0.218 256 G HA3 0.436 4.326 3.960 -0.117 0.000 0.218 256 G C 0.592 175.521 174.900 0.048 0.000 1.170 256 G CA 0.872 46.023 45.100 0.086 0.000 0.769 256 G HN 0.635 nan 8.290 nan 0.000 0.546 257 K N 0.491 120.938 120.400 0.079 0.000 2.172 257 K HA 0.607 4.857 4.320 -0.117 0.000 0.276 257 K C -0.848 175.784 176.600 0.052 0.000 1.013 257 K CA -0.242 56.079 56.287 0.056 0.000 0.913 257 K CB 1.969 34.511 32.500 0.070 0.000 1.055 257 K HN 0.024 nan 8.250 nan 0.000 0.461 258 I N 2.643 123.237 120.570 0.041 0.000 2.534 258 I HA 0.355 4.454 4.170 -0.117 0.000 0.288 258 I C -0.655 175.520 176.117 0.096 0.000 1.077 258 I CA -0.769 60.570 61.300 0.064 0.000 1.051 258 I CB 2.097 40.099 38.000 0.003 0.000 1.234 258 I HN 0.485 nan 8.210 nan 0.000 0.425 259 R N 5.333 125.917 120.500 0.139 0.000 2.561 259 R HA 0.638 4.908 4.340 -0.117 0.000 0.297 259 R C -1.499 174.892 176.300 0.152 0.000 0.969 259 R CA -0.579 55.592 56.100 0.117 0.000 0.879 259 R CB 2.060 32.407 30.300 0.079 0.000 1.178 259 R HN 0.424 nan 8.270 nan 0.000 0.445 260 V N 3.978 123.958 119.914 0.109 0.000 2.479 260 V HA 0.241 4.291 4.120 -0.117 0.000 0.281 260 V C 0.468 176.533 176.094 -0.049 0.000 1.031 260 V CA -0.169 62.126 62.300 -0.008 0.000 1.038 260 V CB 0.918 32.723 31.823 -0.030 0.000 0.981 260 V HN 0.891 nan 8.190 nan 0.000 0.478 261 A N 5.215 127.978 122.820 -0.095 0.000 2.362 261 A HA 0.438 4.688 4.320 -0.117 0.000 0.276 261 A C 0.218 177.738 177.584 -0.107 0.000 1.153 261 A CA -0.446 51.543 52.037 -0.079 0.000 0.813 261 A CB 0.035 18.998 19.000 -0.062 0.000 1.081 261 A HN 0.869 nan 8.150 nan 0.000 0.507 262 E N 1.841 121.985 120.200 -0.093 0.000 2.227 262 E HA 0.437 4.717 4.350 -0.117 0.000 0.282 262 E C 0.760 177.296 176.600 -0.107 0.000 1.015 262 E CA -0.302 56.043 56.400 -0.091 0.000 0.823 262 E CB 1.462 31.116 29.700 -0.076 0.000 1.081 262 E HN 0.786 nan 8.360 nan 0.000 0.396 263 G N 2.159 110.915 108.800 -0.073 0.000 2.621 263 G HA2 0.042 3.932 3.960 -0.117 0.000 0.271 263 G HA3 0.042 3.932 3.960 -0.117 0.000 0.271 263 G C -0.834 174.045 174.900 -0.035 0.000 1.236 263 G CA -0.679 44.397 45.100 -0.039 0.000 0.958 263 G HN 0.484 nan 8.290 nan 0.000 0.512 264 W N -0.388 120.870 121.300 -0.070 0.000 2.314 264 W HA 0.387 5.038 4.660 -0.015 0.000 0.339 264 W C 0.638 177.065 176.519 -0.154 0.000 1.293 264 W CA 0.963 58.255 57.345 -0.090 0.000 1.288 264 W CB 0.345 29.756 29.460 -0.081 0.000 1.186 264 W HN 0.596 nan 8.180 nan 0.000 0.566 265 A N 2.807 125.679 122.820 0.086 0.000 2.386 265 A HA 0.576 4.825 4.320 -0.117 0.000 0.308 265 A C -1.233 176.314 177.584 -0.061 0.000 1.128 265 A CA -0.897 51.108 52.037 -0.054 0.000 0.789 265 A CB 0.914 19.905 19.000 -0.015 0.000 1.325 265 A HN 0.575 nan 8.150 nan 0.000 0.437 266 H N 0.676 119.804 119.070 0.096 0.000 2.652 266 H HA 0.430 4.920 4.556 -0.109 0.000 0.298 266 H C 0.877 176.245 175.328 0.066 0.000 1.076 266 H CA 0.505 56.602 56.048 0.081 0.000 1.360 266 H CB 0.933 30.730 29.762 0.058 0.000 1.421 266 H HN 0.854 nan 8.280 nan 0.000 0.464 267 G N 3.400 112.309 108.800 0.181 0.000 2.574 267 G HA2 0.287 4.177 3.960 -0.117 0.000 0.248 267 G HA3 0.287 4.177 3.960 -0.117 0.000 0.248 267 G C -1.950 173.007 174.900 0.095 0.000 1.422 267 G CA -1.083 44.084 45.100 0.112 0.000 1.051 267 G HN 0.372 nan 8.290 nan 0.000 0.560 268 P HA 0.211 nan 4.420 nan 0.000 0.268 268 P C -0.620 176.714 177.300 0.058 0.000 1.205 268 P CA 0.111 63.244 63.100 0.055 0.000 0.771 268 P CB 0.850 32.574 31.700 0.040 0.000 0.858 269 Q N 1.854 121.688 119.800 0.056 0.000 2.394 269 Q HA 0.691 4.961 4.340 -0.117 0.000 0.273 269 Q C -1.595 174.452 176.000 0.078 0.000 1.089 269 Q CA -0.931 54.910 55.803 0.064 0.000 0.812 269 Q CB 1.861 30.632 28.738 0.055 0.000 1.353 269 Q HN 0.457 nan 8.270 nan 0.000 0.438 270 I N 1.949 122.588 120.570 0.115 0.000 2.608 270 I HA 0.440 4.540 4.170 -0.117 0.000 0.295 270 I C -1.815 174.453 176.117 0.251 0.000 1.049 270 I CA -0.566 60.840 61.300 0.176 0.000 1.063 270 I CB 2.003 40.124 38.000 0.203 0.000 1.248 270 I HN 0.661 nan 8.210 nan 0.000 0.424 271 D N 6.202 126.718 120.400 0.193 0.000 2.542 271 D HA 0.215 4.785 4.640 -0.117 0.000 0.252 271 D C 0.201 176.486 176.300 -0.025 0.000 1.222 271 D CA -0.377 53.689 54.000 0.111 0.000 0.895 271 D CB 1.986 42.811 40.800 0.041 0.000 1.207 271 D HN 0.560 nan 8.370 nan 0.000 0.558 272 K N 2.141 122.375 120.400 -0.277 0.000 2.288 272 K HA 0.039 4.289 4.320 -0.117 0.000 0.201 272 K C 1.192 177.579 176.600 -0.355 0.000 1.048 272 K CA 0.974 56.903 56.287 -0.597 0.000 0.956 272 K CB -0.117 31.463 32.500 -1.533 0.000 0.746 272 K HN 0.663 nan 8.250 nan 0.000 0.461 273 G N 0.035 108.685 108.800 -0.250 0.000 2.203 273 G HA2 -0.277 3.613 3.960 -0.117 0.000 0.263 273 G HA3 -0.277 3.613 3.960 -0.117 0.000 0.263 273 G C -0.025 174.760 174.900 -0.191 0.000 1.012 273 G CA 0.571 45.569 45.100 -0.169 0.000 0.749 273 G HN 0.705 nan 8.290 nan 0.000 0.512 274 A N -1.603 121.045 122.820 -0.286 0.000 2.540 274 A HA 0.820 5.070 4.320 -0.117 0.000 0.291 274 A C -0.073 177.313 177.584 -0.330 0.000 1.083 274 A CA 0.201 52.089 52.037 -0.247 0.000 0.650 274 A CB 0.620 19.491 19.000 -0.215 0.000 1.292 274 A HN 0.969 nan 8.150 nan 0.000 0.435 275 R N 0.350 120.729 120.500 -0.202 0.000 2.442 275 R HA 0.258 4.527 4.340 -0.117 0.000 0.291 275 R C -1.015 175.202 176.300 -0.138 0.000 1.069 275 R CA -0.101 55.917 56.100 -0.137 0.000 1.022 275 R CB 0.280 30.559 30.300 -0.035 0.000 0.976 275 R HN 0.615 nan 8.270 nan 0.000 0.443 276 W N 3.176 124.475 121.300 -0.001 0.000 2.181 276 W HA -0.018 4.573 4.660 -0.115 0.000 0.335 276 W C 0.562 177.081 176.519 0.000 0.000 1.310 276 W CA -0.122 57.223 57.345 0.000 0.000 1.226 276 W CB 0.344 29.805 29.460 0.001 0.000 1.155 276 W HN 0.459 nan 8.180 nan 0.000 0.565 277 D N 4.296 124.873 120.400 0.295 0.000 2.277 277 D HA 0.117 4.687 4.640 -0.117 0.000 0.249 277 D C -1.144 175.254 176.300 0.164 0.000 1.134 277 D CA -2.284 51.820 54.000 0.174 0.000 0.863 277 D CB 1.559 42.435 40.800 0.127 0.000 1.143 277 D HN 0.001 nan 8.370 nan 0.000 0.458 278 P HA -0.183 nan 4.420 nan 0.000 0.216 278 P C 1.011 178.328 177.300 0.028 0.000 1.150 278 P CA 1.273 64.403 63.100 0.051 0.000 0.843 278 P CB 0.045 31.765 31.700 0.034 0.000 0.787 279 A N 0.864 123.708 122.820 0.040 0.000 2.076 279 A HA -0.200 4.050 4.320 -0.117 0.000 0.220 279 A C 2.049 179.650 177.584 0.029 0.000 1.160 279 A CA 1.735 53.789 52.037 0.029 0.000 0.653 279 A CB -1.122 17.897 19.000 0.033 0.000 0.801 279 A HN 0.484 nan 8.150 nan 0.000 0.455 280 E N -0.547 119.686 120.200 0.055 0.000 2.474 280 E HA 0.160 4.440 4.350 -0.117 0.000 0.195 280 E C 1.366 177.962 176.600 -0.007 0.000 1.039 280 E CA -0.098 56.340 56.400 0.064 0.000 0.881 280 E CB -0.220 29.573 29.700 0.153 0.000 0.970 280 E HN 0.554 nan 8.360 nan 0.000 0.486 281 L N 1.017 122.190 121.223 -0.082 0.000 2.313 281 L HA 0.073 4.343 4.340 -0.117 0.000 0.214 281 L C 2.429 179.194 176.870 -0.175 0.000 1.119 281 L CA 0.717 55.418 54.840 -0.232 0.000 0.809 281 L CB -0.370 41.517 42.059 -0.288 0.000 0.933 281 L HN 0.347 nan 8.230 nan 0.000 0.449 282 G N 1.534 110.277 108.800 -0.095 0.000 2.553 282 G HA2 -0.254 3.636 3.960 -0.117 0.000 0.218 282 G HA3 -0.254 3.636 3.960 -0.117 0.000 0.218 282 G C -0.694 174.166 174.900 -0.067 0.000 1.195 282 G CA 0.924 45.983 45.100 -0.069 0.000 0.779 282 G HN 0.324 nan 8.290 nan 0.000 0.577 283 P HA 0.058 nan 4.420 nan 0.000 0.219 283 P C 2.070 179.338 177.300 -0.054 0.000 1.150 283 P CA 0.349 63.427 63.100 -0.036 0.000 0.814 283 P CB 0.029 31.722 31.700 -0.011 0.000 0.787 284 V N -0.398 119.455 119.914 -0.102 0.000 2.270 284 V HA -0.186 3.864 4.120 -0.117 0.000 0.245 284 V C 2.413 178.417 176.094 -0.150 0.000 1.043 284 V CA 1.749 63.957 62.300 -0.153 0.000 1.014 284 V CB -1.079 30.518 31.823 -0.376 0.000 0.645 284 V HN -0.047 nan 8.190 nan 0.000 0.447 285 V N 0.227 120.040 119.914 -0.168 0.000 2.358 285 V HA -0.226 3.824 4.120 -0.117 0.000 0.246 285 V C 2.716 178.769 176.094 -0.070 0.000 1.047 285 V CA 1.830 64.055 62.300 -0.124 0.000 1.035 285 V CB -1.176 30.572 31.823 -0.125 0.000 0.658 285 V HN 0.550 nan 8.190 nan 0.000 0.452 286 A N 0.440 123.226 122.820 -0.058 0.000 1.892 286 A HA -0.381 3.869 4.320 -0.117 0.000 0.218 286 A C 2.045 179.614 177.584 -0.025 0.000 1.188 286 A CA 2.618 54.634 52.037 -0.035 0.000 0.631 286 A CB -0.873 18.110 19.000 -0.028 0.000 0.822 286 A HN 0.669 nan 8.150 nan 0.000 0.447 287 D N -0.600 119.785 120.400 -0.026 0.000 2.097 287 D HA -0.136 4.434 4.640 -0.117 0.000 0.195 287 D C 1.880 178.176 176.300 -0.007 0.000 0.989 287 D CA 1.417 55.410 54.000 -0.011 0.000 0.827 287 D CB -0.189 40.608 40.800 -0.004 0.000 0.966 287 D HN 0.423 nan 8.370 nan 0.000 0.456 288 L N 0.002 121.216 121.223 -0.015 0.000 1.989 288 L HA -0.186 4.084 4.340 -0.117 0.000 0.211 288 L C 2.667 179.537 176.870 0.000 0.000 1.071 288 L CA 0.948 55.785 54.840 -0.005 0.000 0.749 288 L CB -0.521 41.529 42.059 -0.016 0.000 0.890 288 L HN 0.251 nan 8.230 nan 0.000 0.431 289 L N -0.608 120.611 121.223 -0.008 0.000 2.079 289 L HA -0.162 4.108 4.340 -0.117 0.000 0.210 289 L C 2.624 179.493 176.870 -0.001 0.000 1.081 289 L CA 1.275 56.113 54.840 -0.003 0.000 0.752 289 L CB -1.112 40.942 42.059 -0.009 0.000 0.896 289 L HN 0.354 nan 8.230 nan 0.000 0.433 290 G N -0.053 108.745 108.800 -0.003 0.000 2.432 290 G HA2 -0.299 3.591 3.960 -0.117 0.000 0.219 290 G HA3 -0.299 3.591 3.960 -0.117 0.000 0.219 290 G C 1.857 176.758 174.900 0.002 0.000 1.135 290 G CA 1.166 46.265 45.100 -0.002 0.000 0.767 290 G HN 0.421 nan 8.290 nan 0.000 0.550 291 K N 0.006 120.409 120.400 0.006 0.000 2.361 291 K HA 0.725 4.975 4.320 -0.117 0.000 0.196 291 K C 1.300 177.907 176.600 0.012 0.000 1.039 291 K CA 0.870 57.163 56.287 0.010 0.000 1.001 291 K CB -0.261 32.248 32.500 0.015 0.000 0.795 291 K HN 0.659 nan 8.250 nan 0.000 0.495 292 A N 0.792 123.620 122.820 0.012 0.000 2.386 292 A HA 0.572 4.822 4.320 -0.117 0.000 0.248 292 A C 0.904 178.490 177.584 0.004 0.000 1.082 292 A CA 0.124 52.170 52.037 0.015 0.000 0.789 292 A CB -0.221 18.792 19.000 0.022 0.000 1.025 292 A HN 0.905 nan 8.150 nan 0.000 0.490 293 R N 2.608 123.108 120.500 -0.001 0.000 2.537 293 R HA 0.481 4.751 4.340 -0.117 0.000 0.280 293 R C -2.218 174.067 176.300 -0.026 0.000 1.058 293 R CA -0.999 55.092 56.100 -0.016 0.000 1.057 293 R CB -1.333 28.953 30.300 -0.024 0.000 0.973 293 R HN 0.798 nan 8.270 nan 0.000 0.438 294 P HA 0.193 nan 4.420 nan 0.000 0.268 294 P C -2.409 174.857 177.300 -0.057 0.000 1.204 294 P CA -0.961 62.117 63.100 -0.037 0.000 0.768 294 P CB 0.054 31.733 31.700 -0.035 0.000 0.842 295 P HA 0.097 nan 4.420 nan 0.000 0.272 295 P C -0.438 176.800 177.300 -0.103 0.000 1.223 295 P CA -0.255 62.789 63.100 -0.092 0.000 0.784 295 P CB 0.291 31.948 31.700 -0.072 0.000 0.923 296 V N 4.879 124.713 119.914 -0.133 0.000 2.521 296 V HA 0.120 4.170 4.120 -0.117 0.000 0.286 296 V C -1.478 174.521 176.094 -0.158 0.000 1.034 296 V CA -0.945 61.268 62.300 -0.145 0.000 1.045 296 V CB -0.054 31.677 31.823 -0.154 0.000 0.974 296 V HN 0.671 nan 8.190 nan 0.000 0.480 297 P HA 0.165 nan 4.420 nan 0.000 0.272 297 P C -0.396 176.782 177.300 -0.204 0.000 1.230 297 P CA -0.240 62.767 63.100 -0.156 0.000 0.788 297 P CB 0.611 32.224 31.700 -0.146 0.000 0.949 298 V N 2.100 121.948 119.914 -0.110 0.000 2.655 298 V HA -0.050 3.999 4.120 -0.117 0.000 0.300 298 V C 0.416 176.466 176.094 -0.074 0.000 1.044 298 V CA 0.151 62.422 62.300 -0.048 0.000 1.095 298 V CB -1.011 30.824 31.823 0.020 0.000 0.952 298 V HN 0.349 nan 8.190 nan 0.000 0.485 299 Y N 2.662 122.970 120.300 0.014 0.000 2.511 299 Y HA 0.394 4.879 4.550 -0.110 0.000 0.332 299 Y C 1.538 177.446 175.900 0.013 0.000 1.177 299 Y CA 1.464 59.573 58.100 0.014 0.000 1.422 299 Y CB 0.437 38.911 38.460 0.023 0.000 1.271 299 Y HN 0.947 nan 8.280 nan 0.000 0.550 300 G N 1.184 110.074 108.800 0.151 0.000 2.184 300 G HA2 -0.242 3.648 3.960 -0.117 0.000 0.264 300 G HA3 -0.242 3.648 3.960 -0.117 0.000 0.264 300 G C 0.411 175.340 174.900 0.048 0.000 0.975 300 G CA -0.031 45.122 45.100 0.089 0.000 0.642 300 G HN 1.011 nan 8.290 nan 0.000 0.536 301 A N 0.000 122.837 122.820 0.028 0.000 2.254 301 A HA 0.000 4.250 4.320 -0.117 0.000 0.244 301 A CA 0.000 52.043 52.037 0.011 0.000 0.836 301 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 301 A HN 0.000 nan 8.150 nan 0.000 0.486