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 2xxj_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKVGIVGSGM VGSATAYALA LLGVAREVVL VDLDRKLAQA HAEDILHATP DATA SEQUENCE FAHPVWVWAG SYGDLEGARA VVLAAGVAQR PGETRLQLLD RNAQVFAQVV DATA SEQUENCE PRVLEAAPEA VLLVATNPVD VMTQVAYALS GLPPGRVVGS GTILDTARFR DATA SEQUENCE ALLAEYLRVA PQSVHAYVLG EHGDSEVLVW SSAQVGGVPL LEFAEARGRA DATA SEQUENCE LSPEDRARID EGVRRAAYRI IEGKGATYYG IGAGLARLVR AILTDEKGVY DATA SEQUENCE TVSAFTPEVA GVLEVSLSLP RILGAGGVAG TVYPSLSPEE RAALRRSAEI DATA SEQUENCE LKEAAFALGF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.064 0.000 1.140 1 M CA 0.000 55.330 55.300 0.049 0.000 0.988 1 M CB 0.000 32.637 32.600 0.061 0.000 1.302 2 K N 1.500 121.932 120.400 0.054 0.000 2.292 2 K HA 0.861 5.183 4.320 0.004 0.000 0.257 2 K C -0.956 175.645 176.600 0.001 0.000 0.940 2 K CA -0.570 55.747 56.287 0.050 0.000 0.811 2 K CB 2.420 34.965 32.500 0.076 0.000 1.120 2 K HN 0.208 nan 8.250 nan 0.000 0.428 3 V N 1.073 120.969 119.914 -0.031 0.000 2.735 3 V HA 0.837 4.960 4.120 0.004 0.000 0.310 3 V C 0.566 176.584 176.094 -0.126 0.000 1.061 3 V CA -0.894 61.367 62.300 -0.066 0.000 0.913 3 V CB 2.237 34.024 31.823 -0.059 0.000 1.005 3 V HN 1.092 nan 8.190 nan 0.000 0.428 4 G N 3.250 111.967 108.800 -0.140 0.000 2.420 4 G HA2 0.790 4.752 3.960 0.004 0.000 0.331 4 G HA3 0.790 4.752 3.960 0.004 0.000 0.331 4 G C -1.121 173.664 174.900 -0.191 0.000 1.168 4 G CA -0.548 44.430 45.100 -0.204 0.000 0.936 4 G HN 0.590 nan 8.290 nan 0.000 0.479 5 I N 1.629 122.059 120.570 -0.232 0.000 2.439 5 I HA 0.214 4.386 4.170 0.004 0.000 0.285 5 I C -0.589 175.385 176.117 -0.238 0.000 1.021 5 I CA -0.878 60.303 61.300 -0.199 0.000 1.091 5 I CB 2.350 40.244 38.000 -0.176 0.000 1.242 5 I HN 0.048 nan 8.210 nan 0.000 0.439 6 V N 5.324 125.108 119.914 -0.216 0.000 2.348 6 V HA 0.700 4.822 4.120 0.004 0.000 0.270 6 V C 0.566 176.569 176.094 -0.152 0.000 1.037 6 V CA -0.316 61.837 62.300 -0.244 0.000 0.872 6 V CB 0.765 32.444 31.823 -0.240 0.000 1.002 6 V HN 1.058 nan 8.190 nan 0.000 0.464 7 G N 3.757 112.469 108.800 -0.147 0.000 3.035 7 G HA2 -0.134 3.829 3.960 0.004 0.000 0.674 7 G HA3 -0.134 3.829 3.960 0.004 0.000 0.674 7 G C -0.092 174.742 174.900 -0.110 0.000 1.159 7 G CA -0.286 44.760 45.100 -0.090 0.000 1.098 7 G HN 0.691 nan 8.290 nan 0.000 0.473 8 S N 1.311 116.948 115.700 -0.105 0.000 2.577 8 S HA 0.548 5.020 4.470 0.004 0.000 0.239 8 S C 1.413 175.950 174.600 -0.104 0.000 1.236 8 S CA 0.255 58.383 58.200 -0.120 0.000 1.233 8 S CB 0.620 63.785 63.200 -0.059 0.000 0.908 8 S HN 1.264 nan 8.310 nan 0.000 0.493 9 G N 1.297 110.024 108.800 -0.121 0.000 2.829 9 G HA2 0.315 4.277 3.960 0.004 0.000 0.173 9 G HA3 0.315 4.277 3.960 0.004 0.000 0.173 9 G C 1.080 175.837 174.900 -0.239 0.000 1.476 9 G CA -0.361 44.673 45.100 -0.110 0.000 1.072 9 G HN 0.211 nan 8.290 nan 0.000 0.577 10 M N -0.551 118.901 119.600 -0.248 0.000 2.067 10 M HA -0.065 4.417 4.480 0.004 0.000 0.260 10 M C 2.718 178.831 176.300 -0.311 0.000 1.069 10 M CA 1.029 56.060 55.300 -0.448 0.000 1.117 10 M CB -1.512 30.773 32.600 -0.525 0.000 1.334 10 M HN 0.184 nan 8.290 nan 0.000 0.407 11 V N 0.124 119.955 119.914 -0.137 0.000 2.307 11 V HA -0.142 3.980 4.120 0.004 0.000 0.245 11 V C 2.667 178.709 176.094 -0.088 0.000 1.045 11 V CA 2.011 64.281 62.300 -0.050 0.000 1.024 11 V CB -1.741 30.075 31.823 -0.013 0.000 0.651 11 V HN 0.568 nan 8.190 nan 0.000 0.449 12 G N 0.305 109.030 108.800 -0.125 0.000 2.440 12 G HA2 -0.291 3.671 3.960 0.004 0.000 0.218 12 G HA3 -0.291 3.671 3.960 0.004 0.000 0.218 12 G C 1.891 176.678 174.900 -0.188 0.000 1.154 12 G CA 1.516 46.531 45.100 -0.141 0.000 0.767 12 G HN 0.641 nan 8.290 nan 0.000 0.552 13 S N 0.931 116.441 115.700 -0.316 0.000 2.395 13 S HA 0.286 4.759 4.470 0.004 0.000 0.225 13 S C 2.604 177.093 174.600 -0.185 0.000 1.027 13 S CA 1.284 59.235 58.200 -0.414 0.000 0.965 13 S CB -0.354 62.200 63.200 -1.077 0.000 0.812 13 S HN 0.561 nan 8.310 nan 0.000 0.482 14 A N 1.918 124.666 122.820 -0.120 0.000 1.933 14 A HA -0.025 4.298 4.320 0.004 0.000 0.218 14 A C 2.393 180.057 177.584 0.133 0.000 1.175 14 A CA 2.095 54.194 52.037 0.102 0.000 0.628 14 A CB -1.698 17.396 19.000 0.156 0.000 0.814 14 A HN 0.576 nan 8.150 nan 0.000 0.444 15 T N 0.439 115.015 114.554 0.037 0.000 2.708 15 T HA -0.061 4.291 4.350 0.004 0.000 0.266 15 T C 2.250 176.969 174.700 0.031 0.000 1.037 15 T CA 1.723 63.837 62.100 0.024 0.000 1.146 15 T CB -0.536 68.317 68.868 -0.025 0.000 0.865 15 T HN 0.614 nan 8.240 nan 0.000 0.435 16 A N 0.669 123.493 122.820 0.007 0.000 1.908 16 A HA -0.143 4.179 4.320 0.004 0.000 0.218 16 A C 2.138 179.797 177.584 0.125 0.000 1.181 16 A CA 1.637 53.687 52.037 0.022 0.000 0.627 16 A CB -1.066 17.916 19.000 -0.030 0.000 0.818 16 A HN 0.530 nan 8.150 nan 0.000 0.445 17 Y N 0.578 120.880 120.300 0.004 0.000 2.145 17 Y HA -0.117 4.435 4.550 0.004 0.000 0.286 17 Y C 2.751 178.692 175.900 0.068 0.000 1.145 17 Y CA 0.979 59.110 58.100 0.052 0.000 1.148 17 Y CB -0.868 37.642 38.460 0.082 0.000 0.981 17 Y HN 0.314 nan 8.280 nan 0.000 0.507 18 A N -0.062 122.810 122.820 0.087 0.000 1.902 18 A HA -0.147 4.175 4.320 0.004 0.000 0.217 18 A C 2.392 179.969 177.584 -0.011 0.000 1.181 18 A CA 1.656 53.683 52.037 -0.016 0.000 0.623 18 A CB -1.158 17.865 19.000 0.038 0.000 0.818 18 A HN 0.515 nan 8.150 nan 0.000 0.443 19 L N -0.742 120.492 121.223 0.018 0.000 2.042 19 L HA -0.252 4.091 4.340 0.004 0.000 0.210 19 L C 3.092 179.980 176.870 0.031 0.000 1.076 19 L CA 1.258 56.106 54.840 0.013 0.000 0.749 19 L CB -0.512 41.553 42.059 0.009 0.000 0.893 19 L HN 0.455 nan 8.230 nan 0.000 0.432 20 A N -0.126 122.726 122.820 0.053 0.000 1.873 20 A HA -0.124 4.198 4.320 0.004 0.000 0.215 20 A C 2.224 179.863 177.584 0.091 0.000 1.186 20 A CA 1.224 53.315 52.037 0.089 0.000 0.616 20 A CB -0.688 18.390 19.000 0.131 0.000 0.823 20 A HN 0.340 nan 8.150 nan 0.000 0.442 21 L N -0.755 120.458 121.223 -0.018 0.000 2.131 21 L HA -0.123 4.219 4.340 0.004 0.000 0.210 21 L C 1.956 178.896 176.870 0.116 0.000 1.092 21 L CA 0.910 55.730 54.840 -0.032 0.000 0.759 21 L CB -0.323 41.597 42.059 -0.231 0.000 0.903 21 L HN 0.349 nan 8.230 nan 0.000 0.435 22 L N -0.765 120.499 121.223 0.068 0.000 2.607 22 L HA 0.225 4.567 4.340 0.004 0.000 0.228 22 L C 1.264 178.100 176.870 -0.057 0.000 1.123 22 L CA 0.212 55.077 54.840 0.041 0.000 0.890 22 L CB -0.262 41.795 42.059 -0.004 0.000 1.103 22 L HN 0.372 nan 8.230 nan 0.000 0.468 23 G N 0.505 109.292 108.800 -0.021 0.000 2.323 23 G HA2 -0.245 3.718 3.960 0.004 0.000 0.292 23 G HA3 -0.245 3.718 3.960 0.004 0.000 0.292 23 G C 0.694 175.507 174.900 -0.145 0.000 1.040 23 G CA 0.451 45.425 45.100 -0.211 0.000 0.942 23 G HN 0.157 nan 8.290 nan 0.000 0.506 24 V N -0.621 119.259 119.914 -0.058 0.000 2.346 24 V HA 0.375 4.497 4.120 0.004 0.000 0.244 24 V C 1.814 177.895 176.094 -0.021 0.000 1.037 24 V CA 2.422 64.697 62.300 -0.042 0.000 1.029 24 V CB -0.267 31.539 31.823 -0.028 0.000 0.663 24 V HN 1.435 nan 8.190 nan 0.000 0.454 25 A N -0.932 121.890 122.820 0.003 0.000 2.454 25 A HA 0.692 5.015 4.320 0.004 0.000 0.302 25 A C 0.575 178.196 177.584 0.061 0.000 1.079 25 A CA -0.565 51.487 52.037 0.025 0.000 0.731 25 A CB 1.602 20.614 19.000 0.020 0.000 1.299 25 A HN 0.051 nan 8.150 nan 0.000 0.413 26 R N 0.390 120.939 120.500 0.082 0.000 2.193 26 R HA 0.091 4.433 4.340 0.004 0.000 0.213 26 R C 0.217 176.641 176.300 0.206 0.000 1.055 26 R CA 1.739 57.916 56.100 0.129 0.000 0.995 26 R CB 0.108 30.478 30.300 0.117 0.000 0.893 26 R HN 0.759 nan 8.270 nan 0.000 0.459 27 E N -0.502 119.805 120.200 0.178 0.000 2.263 27 E HA 0.358 4.711 4.350 0.004 0.000 0.268 27 E C -1.678 174.960 176.600 0.063 0.000 0.884 27 E CA -0.760 55.767 56.400 0.211 0.000 0.766 27 E CB 1.945 31.824 29.700 0.297 0.000 1.196 27 E HN -0.095 nan 8.360 nan 0.000 0.416 28 V N 4.864 124.768 119.914 -0.015 0.000 2.443 28 V HA 0.287 4.410 4.120 0.004 0.000 0.293 28 V C -0.275 175.590 176.094 -0.381 0.000 1.021 28 V CA -0.865 61.351 62.300 -0.139 0.000 0.848 28 V CB 1.480 33.256 31.823 -0.078 0.000 0.998 28 V HN 0.535 nan 8.190 nan 0.000 0.424 29 V N 4.629 124.225 119.914 -0.530 0.000 2.394 29 V HA 0.675 4.797 4.120 0.004 0.000 0.282 29 V C -0.484 175.249 176.094 -0.602 0.000 1.031 29 V CA -0.560 61.191 62.300 -0.916 0.000 0.881 29 V CB 1.481 32.606 31.823 -1.163 0.000 0.982 29 V HN 0.650 nan 8.190 nan 0.000 0.451 30 L N 5.726 126.612 121.223 -0.562 0.000 2.265 30 L HA 0.560 4.902 4.340 0.004 0.000 0.289 30 L C -0.519 176.124 176.870 -0.379 0.000 1.033 30 L CA -0.645 53.972 54.840 -0.371 0.000 0.814 30 L CB 1.665 43.573 42.059 -0.251 0.000 1.203 30 L HN 0.525 nan 8.230 nan 0.000 0.423 31 V N 2.697 122.384 119.914 -0.378 0.000 2.311 31 V HA 0.357 4.479 4.120 0.004 0.000 0.275 31 V C -0.262 175.641 176.094 -0.318 0.000 1.022 31 V CA -0.391 61.662 62.300 -0.412 0.000 0.830 31 V CB 1.506 32.948 31.823 -0.635 0.000 1.012 31 V HN 0.689 nan 8.190 nan 0.000 0.452 32 D N 3.017 123.293 120.400 -0.207 0.000 2.527 32 D HA 0.319 4.961 4.640 0.004 0.000 0.233 32 D C 0.597 176.860 176.300 -0.061 0.000 1.063 32 D CA -0.689 53.240 54.000 -0.119 0.000 0.880 32 D CB 2.670 43.424 40.800 -0.076 0.000 1.457 32 D HN 0.214 nan 8.370 nan 0.000 0.475 33 L N 1.293 122.509 121.223 -0.011 0.000 2.081 33 L HA -0.112 4.230 4.340 0.004 0.000 0.212 33 L C 0.950 177.821 176.870 0.003 0.000 1.080 33 L CA 1.646 56.499 54.840 0.021 0.000 0.754 33 L CB -0.633 41.444 42.059 0.031 0.000 0.893 33 L HN 0.437 nan 8.230 nan 0.000 0.433 34 D N -0.802 119.591 120.400 -0.011 0.000 2.479 34 D HA 0.052 4.695 4.640 0.004 0.000 0.218 34 D C 1.233 177.519 176.300 -0.024 0.000 1.131 34 D CA -0.186 53.805 54.000 -0.015 0.000 0.916 34 D CB 0.690 41.481 40.800 -0.016 0.000 1.022 34 D HN -0.073 nan 8.370 nan 0.000 0.515 35 R N 2.813 123.301 120.500 -0.020 0.000 2.096 35 R HA -0.108 4.234 4.340 0.004 0.000 0.235 35 R C 1.620 177.907 176.300 -0.023 0.000 1.127 35 R CA 0.968 57.054 56.100 -0.023 0.000 0.968 35 R CB -0.082 30.214 30.300 -0.007 0.000 0.861 35 R HN 0.446 nan 8.270 nan 0.000 0.440 36 K N 0.505 120.892 120.400 -0.022 0.000 2.057 36 K HA -0.122 4.200 4.320 0.004 0.000 0.207 36 K C 2.086 178.653 176.600 -0.056 0.000 1.049 36 K CA 0.921 57.190 56.287 -0.029 0.000 0.931 36 K CB -0.289 32.195 32.500 -0.026 0.000 0.714 36 K HN -0.012 nan 8.250 nan 0.000 0.440 37 L N 1.006 122.192 121.223 -0.062 0.000 1.994 37 L HA -0.153 4.190 4.340 0.004 0.000 0.208 37 L C 2.192 179.017 176.870 -0.074 0.000 1.071 37 L CA 2.003 56.785 54.840 -0.098 0.000 0.745 37 L CB -0.695 41.330 42.059 -0.056 0.000 0.892 37 L HN 0.123 nan 8.230 nan 0.000 0.431 38 A N -0.947 121.859 122.820 -0.023 0.000 1.902 38 A HA -0.287 4.035 4.320 0.004 0.000 0.217 38 A C 2.284 179.858 177.584 -0.017 0.000 1.181 38 A CA 1.848 53.881 52.037 -0.008 0.000 0.623 38 A CB -0.800 18.160 19.000 -0.067 0.000 0.818 38 A HN 0.634 nan 8.150 nan 0.000 0.443 39 Q N -0.097 119.687 119.800 -0.028 0.000 2.084 39 Q HA -0.024 4.318 4.340 0.004 0.000 0.202 39 Q C 2.033 178.016 176.000 -0.029 0.000 0.978 39 Q CA 2.199 57.997 55.803 -0.009 0.000 0.844 39 Q CB -0.619 28.124 28.738 0.008 0.000 0.898 39 Q HN 0.545 nan 8.270 nan 0.000 0.426 40 A N -0.054 122.721 122.820 -0.075 0.000 1.877 40 A HA -0.229 4.093 4.320 0.004 0.000 0.216 40 A C 2.008 179.509 177.584 -0.138 0.000 1.186 40 A CA 1.707 53.668 52.037 -0.126 0.000 0.620 40 A CB -1.048 17.837 19.000 -0.192 0.000 0.822 40 A HN 0.559 nan 8.150 nan 0.000 0.443 41 H N -0.266 118.750 119.070 -0.089 0.000 2.352 41 H HA -0.084 4.474 4.556 0.004 0.000 0.299 41 H C 2.583 177.852 175.328 -0.099 0.000 1.097 41 H CA 1.494 57.478 56.048 -0.106 0.000 1.311 41 H CB -0.642 29.054 29.762 -0.110 0.000 1.377 41 H HN 0.507 nan 8.280 nan 0.000 0.504 42 A N 1.075 123.920 122.820 0.042 0.000 1.883 42 A HA -0.195 4.128 4.320 0.004 0.000 0.217 42 A C 2.357 179.926 177.584 -0.025 0.000 1.186 42 A CA 1.868 53.911 52.037 0.009 0.000 0.624 42 A CB -0.393 18.614 19.000 0.012 0.000 0.822 42 A HN 0.497 nan 8.150 nan 0.000 0.444 43 E N -0.783 119.367 120.200 -0.084 0.000 2.106 43 E HA -0.177 4.176 4.350 0.004 0.000 0.192 43 E C 1.708 177.958 176.600 -0.584 0.000 0.984 43 E CA 0.862 57.113 56.400 -0.248 0.000 0.806 43 E CB -0.164 29.438 29.700 -0.164 0.000 0.750 43 E HN 0.589 nan 8.360 nan 0.000 0.458 44 D N 1.057 121.265 120.400 -0.320 0.000 2.104 44 D HA -0.151 4.492 4.640 0.004 0.000 0.194 44 D C 1.831 178.068 176.300 -0.105 0.000 0.994 44 D CA 1.037 54.904 54.000 -0.221 0.000 0.830 44 D CB -0.063 40.683 40.800 -0.091 0.000 0.959 44 D HN 0.127 nan 8.370 nan 0.000 0.452 45 I N -0.083 120.469 120.570 -0.030 0.000 2.315 45 I HA -0.197 3.975 4.170 0.004 0.000 0.248 45 I C 2.358 178.556 176.117 0.136 0.000 1.117 45 I CA 0.228 61.591 61.300 0.104 0.000 1.404 45 I CB -0.133 37.945 38.000 0.130 0.000 1.071 45 I HN 0.071 nan 8.210 nan 0.000 0.419 46 L N 0.674 121.931 121.223 0.056 0.000 2.079 46 L HA -0.251 4.092 4.340 0.004 0.000 0.210 46 L C 2.398 179.408 176.870 0.234 0.000 1.081 46 L CA 2.064 56.984 54.840 0.134 0.000 0.752 46 L CB -0.773 41.360 42.059 0.124 0.000 0.896 46 L HN 0.294 nan 8.230 nan 0.000 0.433 47 H N -1.879 117.281 119.070 0.149 0.000 2.546 47 H HA 0.069 4.627 4.556 0.004 0.000 0.277 47 H C 2.014 177.501 175.328 0.265 0.000 1.004 47 H CA 0.341 56.490 56.048 0.168 0.000 1.231 47 H CB 0.111 29.966 29.762 0.154 0.000 1.382 47 H HN 0.498 nan 8.280 nan 0.000 0.580 48 A N 0.820 123.866 122.820 0.378 0.000 2.021 48 A HA -0.119 4.203 4.320 0.004 0.000 0.216 48 A C 2.499 180.281 177.584 0.330 0.000 1.163 48 A CA 1.205 53.506 52.037 0.439 0.000 0.676 48 A CB -0.650 18.628 19.000 0.463 0.000 0.818 48 A HN 0.498 nan 8.150 nan 0.000 0.453 49 T N -1.766 112.907 114.554 0.199 0.000 2.788 49 T HA -0.063 4.289 4.350 0.004 0.000 0.268 49 T C -0.368 174.309 174.700 -0.037 0.000 1.044 49 T CA 1.354 63.515 62.100 0.102 0.000 1.139 49 T CB -1.574 67.364 68.868 0.116 0.000 0.867 49 T HN 0.328 nan 8.240 nan 0.000 0.454 50 P HA 0.012 nan 4.420 nan 0.000 0.221 50 P C 0.402 177.345 177.300 -0.594 0.000 1.145 50 P CA 0.805 63.620 63.100 -0.475 0.000 0.795 50 P CB -0.342 30.899 31.700 -0.766 0.000 0.775 51 F N -2.548 117.410 119.950 0.013 0.000 2.647 51 F HA 0.511 5.040 4.527 0.003 0.000 0.300 51 F C 1.474 177.230 175.800 -0.074 0.000 1.106 51 F CA -0.201 57.789 58.000 -0.017 0.000 1.313 51 F CB -0.223 38.786 39.000 0.015 0.000 1.007 51 F HN -0.078 nan 8.300 nan 0.000 0.536 52 A N -1.411 121.390 122.820 -0.031 0.000 1.754 52 A HA 0.462 4.784 4.320 0.004 0.000 0.168 52 A C -0.552 176.748 177.584 -0.473 0.000 1.570 52 A CA -0.163 51.750 52.037 -0.207 0.000 2.038 52 A CB 0.862 19.833 19.000 -0.048 0.000 2.116 52 A HN 0.130 nan 8.150 nan 0.000 1.083 53 H N 0.078 119.170 119.070 0.035 0.000 2.851 53 H HA 0.431 4.990 4.556 0.004 0.000 0.372 53 H C -2.889 172.462 175.328 0.039 0.000 1.158 53 H CA -1.757 54.308 56.048 0.029 0.000 1.159 53 H CB 1.731 31.509 29.762 0.026 0.000 1.757 53 H HN 0.302 nan 8.280 nan 0.000 0.546 54 P HA 0.062 nan 4.420 nan 0.000 0.265 54 P C -0.559 176.826 177.300 0.141 0.000 1.222 54 P CA 0.065 63.233 63.100 0.114 0.000 0.767 54 P CB 0.545 32.294 31.700 0.081 0.000 0.801 55 V N 4.485 124.497 119.914 0.163 0.000 2.777 55 V HA 0.212 4.334 4.120 0.004 0.000 0.306 55 V C -0.904 175.362 176.094 0.287 0.000 1.112 55 V CA -0.637 61.782 62.300 0.198 0.000 0.917 55 V CB 2.392 34.315 31.823 0.166 0.000 1.018 55 V HN 0.539 nan 8.190 nan 0.000 0.426 56 W N 6.020 127.383 121.300 0.105 0.000 2.416 56 W HA 0.660 5.322 4.660 0.004 0.000 0.318 56 W C -0.802 175.859 176.519 0.238 0.000 1.150 56 W CA -0.875 56.554 57.345 0.139 0.000 1.392 56 W CB 0.925 30.449 29.460 0.106 0.000 1.311 56 W HN 0.358 nan 8.180 nan 0.000 0.436 57 V N 9.194 129.235 119.914 0.212 0.000 2.398 57 V HA 0.527 4.649 4.120 0.004 0.000 0.286 57 V C -0.143 175.981 176.094 0.050 0.000 1.026 57 V CA -0.612 61.715 62.300 0.045 0.000 0.868 57 V CB 0.476 32.337 31.823 0.063 0.000 0.982 57 V HN 0.547 nan 8.190 nan 0.000 0.443 58 W N 3.046 124.111 121.300 -0.391 0.000 3.042 58 W HA 0.894 5.556 4.660 0.004 0.000 0.342 58 W C -1.201 175.173 176.519 -0.243 0.000 1.240 58 W CA -1.614 55.541 57.345 -0.317 0.000 1.166 58 W CB 1.687 30.857 29.460 -0.483 0.000 1.469 58 W HN 0.667 nan 8.180 nan 0.000 0.579 59 A N 1.171 123.960 122.820 -0.051 0.000 2.318 59 A HA 0.873 5.195 4.320 0.004 0.000 0.317 59 A C -0.195 177.283 177.584 -0.177 0.000 1.159 59 A CA 0.099 52.007 52.037 -0.215 0.000 0.799 59 A CB 1.137 20.087 19.000 -0.082 0.000 1.194 59 A HN 1.264 nan 8.150 nan 0.000 0.479 60 G N 0.150 108.715 108.800 -0.391 0.000 2.975 60 G HA2 0.657 4.619 3.960 0.004 0.000 0.291 60 G HA3 0.657 4.619 3.960 0.004 0.000 0.291 60 G C -0.047 174.737 174.900 -0.193 0.000 1.334 60 G CA 0.238 45.198 45.100 -0.233 0.000 0.843 60 G HN 1.418 nan 8.290 nan 0.000 0.548 61 S N -1.632 114.011 115.700 -0.096 0.000 2.738 61 S HA 0.392 4.864 4.470 0.004 0.000 0.284 61 S C 0.894 175.443 174.600 -0.085 0.000 1.146 61 S CA -0.440 57.731 58.200 -0.048 0.000 0.997 61 S CB 0.852 64.080 63.200 0.048 0.000 1.081 61 S HN 0.449 nan 8.310 nan 0.000 0.553 62 Y N 0.943 121.198 120.300 -0.074 0.000 2.165 62 Y HA 0.017 4.569 4.550 0.003 0.000 0.286 62 Y C 2.788 178.650 175.900 -0.062 0.000 1.155 62 Y CA 1.875 59.926 58.100 -0.081 0.000 1.164 62 Y CB -1.071 37.349 38.460 -0.067 0.000 0.978 62 Y HN 0.892 nan 8.280 nan 0.000 0.513 63 G N -0.285 108.587 108.800 0.121 0.000 2.475 63 G HA2 -0.269 3.694 3.960 0.004 0.000 0.220 63 G HA3 -0.269 3.694 3.960 0.004 0.000 0.220 63 G C 1.194 176.127 174.900 0.055 0.000 1.125 63 G CA 1.407 46.553 45.100 0.077 0.000 0.755 63 G HN 0.324 nan 8.290 nan 0.000 0.565 64 D N 0.207 120.621 120.400 0.023 0.000 2.392 64 D HA 0.008 4.650 4.640 0.004 0.000 0.228 64 D C 2.232 178.486 176.300 -0.077 0.000 1.003 64 D CA 0.182 54.191 54.000 0.014 0.000 0.917 64 D CB 0.087 40.848 40.800 -0.065 0.000 0.890 64 D HN 0.334 nan 8.370 nan 0.000 0.532 65 L N 0.459 121.632 121.223 -0.083 0.000 2.552 65 L HA -0.014 4.328 4.340 0.004 0.000 0.227 65 L C 0.879 177.736 176.870 -0.022 0.000 1.146 65 L CA -0.102 54.683 54.840 -0.092 0.000 0.858 65 L CB -0.242 41.765 42.059 -0.088 0.000 0.969 65 L HN -0.145 nan 8.230 nan 0.000 0.451 66 E N 1.141 121.353 120.200 0.020 0.000 2.820 66 E HA 0.016 4.368 4.350 0.004 0.000 0.251 66 E C 1.208 177.837 176.600 0.049 0.000 0.944 66 E CA 1.133 57.558 56.400 0.042 0.000 0.955 66 E CB 0.030 29.769 29.700 0.065 0.000 0.904 66 E HN 0.335 nan 8.360 nan 0.000 0.513 67 G N 2.444 111.266 108.800 0.037 0.000 2.176 67 G HA2 -0.263 3.699 3.960 0.004 0.000 0.253 67 G HA3 -0.263 3.699 3.960 0.004 0.000 0.253 67 G C 0.367 175.285 174.900 0.029 0.000 0.979 67 G CA 0.101 45.227 45.100 0.042 0.000 0.641 67 G HN 1.065 nan 8.290 nan 0.000 0.530 68 A N 0.379 123.205 122.820 0.009 0.000 2.488 68 A HA 0.643 4.965 4.320 0.004 0.000 0.249 68 A C 1.495 179.074 177.584 -0.008 0.000 1.083 68 A CA 0.516 52.547 52.037 -0.010 0.000 0.768 68 A CB 0.276 19.249 19.000 -0.045 0.000 1.017 68 A HN 0.319 nan 8.150 nan 0.000 0.496 69 R N 1.261 121.757 120.500 -0.006 0.000 2.161 69 R HA 0.156 4.499 4.340 0.004 0.000 0.213 69 R C 0.492 176.782 176.300 -0.016 0.000 1.055 69 R CA 1.258 57.355 56.100 -0.005 0.000 0.996 69 R CB -0.231 30.069 30.300 -0.000 0.000 0.901 69 R HN 0.794 nan 8.270 nan 0.000 0.456 70 A N 0.564 123.367 122.820 -0.029 0.000 2.486 70 A HA 0.588 4.910 4.320 0.004 0.000 0.300 70 A C -1.077 176.472 177.584 -0.058 0.000 1.048 70 A CA -0.542 51.471 52.037 -0.040 0.000 0.696 70 A CB 2.227 21.200 19.000 -0.044 0.000 1.278 70 A HN -0.065 nan 8.150 nan 0.000 0.405 71 V N 2.333 122.209 119.914 -0.064 0.000 2.483 71 V HA 0.391 4.513 4.120 0.004 0.000 0.297 71 V C -0.319 175.723 176.094 -0.087 0.000 1.027 71 V CA -0.615 61.633 62.300 -0.087 0.000 0.855 71 V CB 1.580 33.350 31.823 -0.089 0.000 0.995 71 V HN 0.695 nan 8.190 nan 0.000 0.424 72 V N 6.469 126.325 119.914 -0.098 0.000 2.461 72 V HA 0.361 4.483 4.120 0.004 0.000 0.275 72 V C 0.056 176.096 176.094 -0.091 0.000 1.047 72 V CA -0.323 61.927 62.300 -0.083 0.000 0.955 72 V CB 1.347 33.122 31.823 -0.081 0.000 0.988 72 V HN 0.618 nan 8.190 nan 0.000 0.471 73 L N 4.983 126.167 121.223 -0.064 0.000 2.262 73 L HA 0.636 4.978 4.340 0.004 0.000 0.288 73 L C 0.600 177.493 176.870 0.038 0.000 1.035 73 L CA -0.185 54.616 54.840 -0.066 0.000 0.820 73 L CB 1.131 43.095 42.059 -0.158 0.000 1.204 73 L HN 0.752 nan 8.230 nan 0.000 0.424 74 A N 2.698 125.526 122.820 0.014 0.000 2.568 74 A HA 0.670 4.992 4.320 0.004 0.000 0.287 74 A C 0.407 178.013 177.584 0.037 0.000 0.967 74 A CA -0.121 51.932 52.037 0.027 0.000 1.004 74 A CB 0.432 19.416 19.000 -0.027 0.000 1.233 74 A HN 0.633 nan 8.150 nan 0.000 0.513 75 A N -0.147 122.726 122.820 0.089 0.000 2.295 75 A HA 0.859 5.182 4.320 0.004 0.000 0.318 75 A C 0.638 178.309 177.584 0.145 0.000 1.134 75 A CA 0.171 52.265 52.037 0.095 0.000 0.827 75 A CB 0.511 19.568 19.000 0.095 0.000 1.136 75 A HN 2.123 nan 8.150 nan 0.000 0.493 76 G N -0.951 107.903 108.800 0.089 0.000 2.406 76 G HA2 0.453 4.415 3.960 0.004 0.000 0.680 76 G HA3 0.453 4.415 3.960 0.004 0.000 0.680 76 G C -0.391 174.529 174.900 0.033 0.000 1.338 76 G CA -0.296 44.844 45.100 0.068 0.000 0.941 76 G HN 2.136 nan 8.290 nan 0.000 0.633 77 V N -0.903 119.022 119.914 0.019 0.000 2.924 77 V HA 0.786 4.908 4.120 0.004 0.000 0.305 77 V C 0.987 177.089 176.094 0.013 0.000 1.073 77 V CA 0.501 62.810 62.300 0.014 0.000 1.098 77 V CB 0.978 32.808 31.823 0.011 0.000 1.000 77 V HN 2.502 nan 8.190 nan 0.000 0.484 78 A N 3.480 126.311 122.820 0.019 0.000 2.330 78 A HA 0.678 5.000 4.320 0.004 0.000 0.329 78 A C 0.000 177.604 177.584 0.033 0.000 1.135 78 A CA -0.926 51.127 52.037 0.026 0.000 0.817 78 A CB 1.283 20.302 19.000 0.032 0.000 1.269 78 A HN 1.115 nan 8.150 nan 0.000 0.469 79 Q N 1.739 121.566 119.800 0.044 0.000 2.352 79 Q HA 0.265 4.607 4.340 0.004 0.000 0.260 79 Q C -0.717 175.322 176.000 0.066 0.000 0.976 79 Q CA 0.152 55.991 55.803 0.060 0.000 0.881 79 Q CB 0.804 29.598 28.738 0.092 0.000 1.235 79 Q HN 0.652 nan 8.270 nan 0.000 0.419 80 R N 2.637 123.170 120.500 0.054 0.000 2.553 80 R HA 0.265 4.607 4.340 0.004 0.000 0.263 80 R C -1.653 174.679 176.300 0.054 0.000 1.066 80 R CA -1.944 54.185 56.100 0.049 0.000 1.135 80 R CB -0.321 29.997 30.300 0.030 0.000 1.148 80 R HN 0.414 nan 8.270 nan 0.000 0.558 81 P HA -0.242 nan 4.420 nan 0.000 0.221 81 P C 1.063 178.348 177.300 -0.025 0.000 1.160 81 P CA 1.973 65.088 63.100 0.025 0.000 0.933 81 P CB -0.110 31.598 31.700 0.013 0.000 0.793 82 G N -1.450 107.334 108.800 -0.027 0.000 3.026 82 G HA2 -0.036 3.926 3.960 0.004 0.000 0.208 82 G HA3 -0.036 3.926 3.960 0.004 0.000 0.208 82 G C 0.273 175.142 174.900 -0.052 0.000 1.169 82 G CA 0.028 45.096 45.100 -0.054 0.000 0.788 82 G HN 0.296 nan 8.290 nan 0.000 0.533 83 E N 0.443 120.631 120.200 -0.019 0.000 2.195 83 E HA 0.415 4.767 4.350 0.004 0.000 0.271 83 E C 0.037 176.666 176.600 0.049 0.000 0.923 83 E CA -0.511 55.895 56.400 0.009 0.000 0.790 83 E CB 1.558 31.276 29.700 0.031 0.000 1.155 83 E HN 0.187 nan 8.360 nan 0.000 0.402 84 T N -0.165 114.417 114.554 0.047 0.000 2.902 84 T HA 0.269 4.621 4.350 0.004 0.000 0.280 84 T C 1.019 175.768 174.700 0.082 0.000 0.992 84 T CA -0.564 61.599 62.100 0.104 0.000 1.015 84 T CB 1.197 70.105 68.868 0.065 0.000 1.044 84 T HN 0.463 nan 8.240 nan 0.000 0.520 85 R N 0.244 120.789 120.500 0.075 0.000 2.127 85 R HA 0.015 4.358 4.340 0.004 0.000 0.238 85 R C 2.250 178.559 176.300 0.015 0.000 1.134 85 R CA 1.188 57.307 56.100 0.031 0.000 0.975 85 R CB -0.760 29.542 30.300 0.003 0.000 0.865 85 R HN 0.597 nan 8.270 nan 0.000 0.447 86 L N 0.746 121.980 121.223 0.019 0.000 2.275 86 L HA -0.167 4.175 4.340 0.004 0.000 0.215 86 L C 2.008 178.883 176.870 0.009 0.000 1.119 86 L CA 1.160 56.006 54.840 0.011 0.000 0.790 86 L CB -0.280 41.789 42.059 0.018 0.000 0.919 86 L HN 0.241 nan 8.230 nan 0.000 0.443 87 Q N -0.217 119.591 119.800 0.014 0.000 2.482 87 Q HA -0.015 4.328 4.340 0.004 0.000 0.209 87 Q C 1.761 177.764 176.000 0.004 0.000 0.961 87 Q CA 0.512 56.322 55.803 0.011 0.000 0.945 87 Q CB 0.197 28.943 28.738 0.013 0.000 1.012 87 Q HN 0.585 nan 8.270 nan 0.000 0.515 88 L N -0.478 120.743 121.223 -0.003 0.000 2.585 88 L HA 0.003 4.345 4.340 0.004 0.000 0.226 88 L C 1.765 178.612 176.870 -0.037 0.000 1.113 88 L CA -0.173 54.658 54.840 -0.015 0.000 0.876 88 L CB -0.049 41.999 42.059 -0.018 0.000 1.072 88 L HN 0.223 nan 8.230 nan 0.000 0.468 89 L N 0.363 121.564 121.223 -0.035 0.000 2.012 89 L HA -0.220 4.122 4.340 0.004 0.000 0.210 89 L C 2.066 178.908 176.870 -0.047 0.000 1.073 89 L CA 1.992 56.797 54.840 -0.057 0.000 0.748 89 L CB -0.580 41.462 42.059 -0.029 0.000 0.891 89 L HN 0.208 nan 8.230 nan 0.000 0.431 90 D N -0.748 119.645 120.400 -0.012 0.000 2.117 90 D HA -0.165 4.478 4.640 0.004 0.000 0.198 90 D C 2.300 178.600 176.300 0.000 0.000 0.982 90 D CA 1.141 55.145 54.000 0.006 0.000 0.828 90 D CB 0.051 40.861 40.800 0.017 0.000 0.967 90 D HN 0.358 nan 8.370 nan 0.000 0.464 91 R N 0.443 120.939 120.500 -0.007 0.000 2.083 91 R HA -0.080 4.262 4.340 0.004 0.000 0.237 91 R C 1.856 178.149 176.300 -0.012 0.000 1.137 91 R CA 1.043 57.142 56.100 -0.002 0.000 0.951 91 R CB -0.051 30.249 30.300 -0.001 0.000 0.851 91 R HN 0.110 nan 8.270 nan 0.000 0.434 92 N N 0.075 118.743 118.700 -0.055 0.000 2.416 92 N HA -0.015 4.727 4.740 0.004 0.000 0.177 92 N C 1.368 176.783 175.510 -0.159 0.000 1.036 92 N CA 1.000 53.985 53.050 -0.108 0.000 0.901 92 N CB -0.017 38.353 38.487 -0.195 0.000 0.976 92 N HN 0.199 nan 8.380 nan 0.000 0.444 93 A N 1.018 123.762 122.820 -0.127 0.000 1.969 93 A HA -0.133 4.189 4.320 0.004 0.000 0.218 93 A C 2.093 179.706 177.584 0.048 0.000 1.169 93 A CA 1.061 53.048 52.037 -0.083 0.000 0.635 93 A CB -0.379 18.605 19.000 -0.027 0.000 0.810 93 A HN 0.290 nan 8.150 nan 0.000 0.445 94 Q N -0.480 119.351 119.800 0.051 0.000 2.119 94 Q HA -0.100 4.242 4.340 0.004 0.000 0.201 94 Q C 2.096 178.153 176.000 0.094 0.000 0.972 94 Q CA 1.547 57.392 55.803 0.070 0.000 0.847 94 Q CB -0.305 28.461 28.738 0.047 0.000 0.903 94 Q HN 0.509 nan 8.270 nan 0.000 0.433 95 V N 0.193 120.175 119.914 0.114 0.000 2.358 95 V HA -0.218 3.904 4.120 0.004 0.000 0.246 95 V C 1.819 178.078 176.094 0.275 0.000 1.047 95 V CA 1.514 63.916 62.300 0.171 0.000 1.035 95 V CB -0.521 31.417 31.823 0.192 0.000 0.658 95 V HN 0.265 nan 8.190 nan 0.000 0.452 96 F N 0.868 120.812 119.950 -0.009 0.000 2.293 96 F HA 0.020 4.549 4.527 0.003 0.000 0.300 96 F C 2.360 178.151 175.800 -0.014 0.000 1.086 96 F CA 0.554 58.543 58.000 -0.018 0.000 1.375 96 F CB -1.110 37.861 39.000 -0.048 0.000 1.045 96 F HN 0.115 nan 8.300 nan 0.000 0.516 97 A N -0.751 122.173 122.820 0.173 0.000 2.067 97 A HA -0.148 4.174 4.320 0.004 0.000 0.219 97 A C 2.145 179.746 177.584 0.027 0.000 1.158 97 A CA 1.191 53.286 52.037 0.096 0.000 0.661 97 A CB -0.294 18.763 19.000 0.096 0.000 0.801 97 A HN 0.287 nan 8.150 nan 0.000 0.452 98 Q N -0.833 118.976 119.800 0.016 0.000 2.226 98 Q HA 0.041 4.383 4.340 0.004 0.000 0.199 98 Q C 2.305 178.223 176.000 -0.136 0.000 0.945 98 Q CA 1.264 57.034 55.803 -0.056 0.000 0.861 98 Q CB -0.643 28.074 28.738 -0.036 0.000 0.953 98 Q HN 0.455 nan 8.270 nan 0.000 0.490 99 V N 0.752 120.608 119.914 -0.097 0.000 2.270 99 V HA -0.178 3.944 4.120 0.004 0.000 0.245 99 V C 2.516 178.505 176.094 -0.175 0.000 1.043 99 V CA 1.270 63.487 62.300 -0.138 0.000 1.014 99 V CB -0.653 31.071 31.823 -0.166 0.000 0.645 99 V HN 0.047 nan 8.190 nan 0.000 0.447 100 V N 1.241 121.041 119.914 -0.190 0.000 2.252 100 V HA -0.185 3.937 4.120 0.004 0.000 0.249 100 V C 0.320 176.353 176.094 -0.102 0.000 1.056 100 V CA 2.816 65.023 62.300 -0.155 0.000 1.022 100 V CB -1.989 29.771 31.823 -0.105 0.000 0.641 100 V HN 0.535 nan 8.190 nan 0.000 0.445 101 P HA -0.162 nan 4.420 nan 0.000 0.217 101 P C 1.588 178.819 177.300 -0.114 0.000 1.150 101 P CA 1.438 64.486 63.100 -0.087 0.000 0.832 101 P CB -0.152 31.500 31.700 -0.080 0.000 0.787 102 R N -0.352 120.027 120.500 -0.202 0.000 2.096 102 R HA -0.044 4.299 4.340 0.004 0.000 0.235 102 R C 2.304 178.564 176.300 -0.066 0.000 1.127 102 R CA 1.032 56.963 56.100 -0.281 0.000 0.968 102 R CB -0.834 28.974 30.300 -0.820 0.000 0.861 102 R HN 0.098 nan 8.270 nan 0.000 0.440 103 V N 1.017 120.936 119.914 0.008 0.000 2.379 103 V HA -0.195 3.928 4.120 0.004 0.000 0.245 103 V C 2.283 178.383 176.094 0.010 0.000 1.044 103 V CA 1.254 63.595 62.300 0.069 0.000 1.036 103 V CB -0.364 31.474 31.823 0.025 0.000 0.664 103 V HN 0.300 nan 8.190 nan 0.000 0.453 104 L N 0.121 121.332 121.223 -0.020 0.000 2.079 104 L HA -0.208 4.134 4.340 0.004 0.000 0.210 104 L C 2.508 179.370 176.870 -0.013 0.000 1.081 104 L CA 2.220 57.049 54.840 -0.019 0.000 0.752 104 L CB -0.927 41.115 42.059 -0.028 0.000 0.896 104 L HN 0.551 nan 8.230 nan 0.000 0.433 105 E N -0.380 119.809 120.200 -0.019 0.000 2.072 105 E HA -0.160 4.193 4.350 0.004 0.000 0.190 105 E C 2.161 178.763 176.600 0.004 0.000 0.982 105 E CA 1.149 57.541 56.400 -0.014 0.000 0.803 105 E CB 0.168 29.850 29.700 -0.029 0.000 0.755 105 E HN 0.416 nan 8.360 nan 0.000 0.453 106 A N 0.479 123.310 122.820 0.018 0.000 1.930 106 A HA 0.289 4.612 4.320 0.004 0.000 0.215 106 A C 1.362 178.959 177.584 0.023 0.000 1.176 106 A CA 1.035 53.092 52.037 0.032 0.000 0.632 106 A CB 0.159 19.195 19.000 0.061 0.000 0.819 106 A HN 0.258 nan 8.150 nan 0.000 0.445 107 A N -0.474 122.354 122.820 0.015 0.000 3.266 107 A HA 0.581 4.903 4.320 0.004 0.000 0.310 107 A C -1.879 175.706 177.584 0.003 0.000 1.066 107 A CA -0.834 51.208 52.037 0.007 0.000 0.839 107 A CB 0.479 19.477 19.000 -0.002 0.000 1.192 107 A HN 0.147 nan 8.150 nan 0.000 0.496 108 P HA -0.097 nan 4.420 nan 0.000 0.226 108 P C 0.610 177.913 177.300 0.005 0.000 1.153 108 P CA 1.222 64.324 63.100 0.003 0.000 0.777 108 P CB 0.444 32.146 31.700 0.003 0.000 0.794 109 E N -0.533 119.671 120.200 0.007 0.000 2.479 109 E HA 0.238 4.591 4.350 0.004 0.000 0.193 109 E C 0.693 177.296 176.600 0.005 0.000 1.049 109 E CA -0.252 56.153 56.400 0.008 0.000 0.870 109 E CB -0.170 29.537 29.700 0.011 0.000 0.944 109 E HN 0.181 nan 8.360 nan 0.000 0.492 110 A N 0.615 123.435 122.820 -0.000 0.000 2.425 110 A HA 0.252 4.574 4.320 0.004 0.000 0.249 110 A C 0.144 177.724 177.584 -0.006 0.000 1.084 110 A CA -0.429 51.604 52.037 -0.008 0.000 0.781 110 A CB 0.519 19.508 19.000 -0.018 0.000 1.019 110 A HN 0.041 nan 8.150 nan 0.000 0.490 111 V N 3.824 123.732 119.914 -0.009 0.000 2.508 111 V HA 0.113 4.235 4.120 0.004 0.000 0.281 111 V C 0.360 176.444 176.094 -0.018 0.000 1.041 111 V CA 0.086 62.382 62.300 -0.008 0.000 1.016 111 V CB 0.542 32.358 31.823 -0.011 0.000 0.984 111 V HN 0.656 nan 8.190 nan 0.000 0.478 112 L N 6.155 127.372 121.223 -0.010 0.000 2.290 112 L HA 0.452 4.794 4.340 0.004 0.000 0.284 112 L C -0.193 176.667 176.870 -0.016 0.000 1.078 112 L CA -0.108 54.721 54.840 -0.019 0.000 0.815 112 L CB 0.895 42.949 42.059 -0.008 0.000 1.162 112 L HN 0.456 nan 8.230 nan 0.000 0.435 113 L N 4.821 126.026 121.223 -0.030 0.000 2.318 113 L HA 0.434 4.776 4.340 0.004 0.000 0.277 113 L C -0.692 176.171 176.870 -0.012 0.000 1.008 113 L CA -0.589 54.233 54.840 -0.031 0.000 0.846 113 L CB 1.803 43.830 42.059 -0.054 0.000 1.220 113 L HN 0.316 nan 8.230 nan 0.000 0.423 114 V N 4.370 124.296 119.914 0.020 0.000 2.406 114 V HA 0.323 4.445 4.120 0.004 0.000 0.272 114 V C 0.884 177.002 176.094 0.041 0.000 1.043 114 V CA 0.164 62.512 62.300 0.080 0.000 0.915 114 V CB 1.184 33.097 31.823 0.150 0.000 0.988 114 V HN 0.931 nan 8.190 nan 0.000 0.466 115 A N 3.403 126.258 122.820 0.058 0.000 2.055 115 A HA 0.197 4.520 4.320 0.004 0.000 0.205 115 A C 1.234 178.839 177.584 0.034 0.000 1.235 115 A CA 0.201 52.246 52.037 0.013 0.000 0.822 115 A CB -0.111 18.887 19.000 -0.003 0.000 0.903 115 A HN 0.648 nan 8.150 nan 0.000 0.473 116 T N 2.744 117.358 114.554 0.101 0.000 2.891 116 T HA 0.040 4.392 4.350 0.004 0.000 0.296 116 T C 0.096 174.770 174.700 -0.042 0.000 1.025 116 T CA 0.207 62.338 62.100 0.052 0.000 1.149 116 T CB -0.072 68.863 68.868 0.111 0.000 1.007 116 T HN 0.338 nan 8.240 nan 0.000 0.528 117 N N 3.822 122.502 118.700 -0.034 0.000 2.493 117 N HA 0.285 5.027 4.740 0.004 0.000 0.275 117 N C -2.434 173.023 175.510 -0.089 0.000 1.186 117 N CA -1.823 51.210 53.050 -0.029 0.000 0.978 117 N CB 0.846 39.346 38.487 0.021 0.000 1.184 117 N HN 0.337 nan 8.380 nan 0.000 0.487 118 P HA 0.002 nan 4.420 nan 0.000 0.276 118 P C 0.982 178.265 177.300 -0.028 0.000 1.253 118 P CA -0.087 63.002 63.100 -0.019 0.000 0.766 118 P CB 1.031 32.721 31.700 -0.018 0.000 0.845 119 V N 3.811 123.741 119.914 0.027 0.000 2.407 119 V HA -0.212 3.911 4.120 0.004 0.000 0.248 119 V C 1.667 177.757 176.094 -0.007 0.000 1.055 119 V CA 2.076 64.374 62.300 -0.002 0.000 1.049 119 V CB -0.700 31.114 31.823 -0.016 0.000 0.662 119 V HN 0.449 nan 8.190 nan 0.000 0.455 120 D N -0.090 120.319 120.400 0.014 0.000 2.084 120 D HA -0.133 4.510 4.640 0.004 0.000 0.194 120 D C 2.149 178.453 176.300 0.006 0.000 0.990 120 D CA 1.975 55.983 54.000 0.013 0.000 0.826 120 D CB -0.236 40.578 40.800 0.023 0.000 0.971 120 D HN 0.475 nan 8.370 nan 0.000 0.453 121 V N 1.532 121.438 119.914 -0.014 0.000 2.427 121 V HA -0.201 3.921 4.120 0.004 0.000 0.248 121 V C 2.460 178.482 176.094 -0.120 0.000 1.051 121 V CA 1.011 63.289 62.300 -0.037 0.000 1.048 121 V CB -0.389 31.414 31.823 -0.033 0.000 0.666 121 V HN 0.159 nan 8.190 nan 0.000 0.456 122 M N 0.032 119.531 119.600 -0.168 0.000 2.213 122 M HA -0.114 4.368 4.480 0.004 0.000 0.263 122 M C 2.222 178.480 176.300 -0.070 0.000 1.062 122 M CA 1.635 56.756 55.300 -0.298 0.000 1.105 122 M CB -1.733 30.579 32.600 -0.479 0.000 1.385 122 M HN 0.387 nan 8.290 nan 0.000 0.417 123 T N 0.179 114.738 114.554 0.008 0.000 2.708 123 T HA -0.188 4.165 4.350 0.004 0.000 0.266 123 T C 1.811 176.583 174.700 0.120 0.000 1.037 123 T CA 1.642 63.793 62.100 0.086 0.000 1.146 123 T CB -0.145 68.760 68.868 0.060 0.000 0.865 123 T HN 0.316 nan 8.240 nan 0.000 0.435 124 Q N 0.921 120.776 119.800 0.092 0.000 2.061 124 Q HA -0.091 4.252 4.340 0.004 0.000 0.204 124 Q C 2.211 178.234 176.000 0.039 0.000 0.984 124 Q CA 1.609 57.515 55.803 0.171 0.000 0.846 124 Q CB -0.762 28.069 28.738 0.155 0.000 0.902 124 Q HN 0.348 nan 8.270 nan 0.000 0.421 125 V N 0.775 120.544 119.914 -0.241 0.000 2.332 125 V HA -0.302 3.820 4.120 0.004 0.000 0.248 125 V C 2.292 178.311 176.094 -0.124 0.000 1.055 125 V CA 1.880 63.840 62.300 -0.567 0.000 1.038 125 V CB -1.309 30.097 31.823 -0.695 0.000 0.651 125 V HN 0.552 nan 8.190 nan 0.000 0.450 126 A N -0.797 122.084 122.820 0.102 0.000 1.898 126 A HA -0.253 4.070 4.320 0.004 0.000 0.216 126 A C 2.180 179.840 177.584 0.127 0.000 1.181 126 A CA 1.998 54.139 52.037 0.173 0.000 0.620 126 A CB -0.779 18.359 19.000 0.230 0.000 0.819 126 A HN 0.644 nan 8.150 nan 0.000 0.442 127 Y N 0.928 121.244 120.300 0.027 0.000 2.128 127 Y HA -0.139 4.415 4.550 0.007 0.000 0.284 127 Y C 2.597 178.494 175.900 -0.005 0.000 1.154 127 Y CA 1.314 59.417 58.100 0.006 0.000 1.149 127 Y CB -0.848 37.619 38.460 0.012 0.000 0.976 127 Y HN 0.294 nan 8.280 nan 0.000 0.505 128 A N 0.491 123.189 122.820 -0.203 0.000 1.877 128 A HA -0.156 4.167 4.320 0.004 0.000 0.216 128 A C 2.350 179.877 177.584 -0.094 0.000 1.186 128 A CA 2.004 53.914 52.037 -0.212 0.000 0.620 128 A CB -1.200 17.914 19.000 0.190 0.000 0.822 128 A HN 0.559 nan 8.150 nan 0.000 0.443 129 L N 0.309 121.540 121.223 0.014 0.000 2.156 129 L HA -0.124 4.218 4.340 0.004 0.000 0.208 129 L C 2.956 179.810 176.870 -0.026 0.000 1.095 129 L CA 1.325 56.182 54.840 0.029 0.000 0.770 129 L CB -0.387 41.715 42.059 0.071 0.000 0.914 129 L HN 0.615 nan 8.230 nan 0.000 0.439 130 S N -0.199 115.476 115.700 -0.042 0.000 2.387 130 S HA -0.052 4.420 4.470 0.004 0.000 0.226 130 S C 1.808 176.376 174.600 -0.054 0.000 1.026 130 S CA 0.835 59.015 58.200 -0.033 0.000 0.972 130 S CB -0.313 62.890 63.200 0.006 0.000 0.814 130 S HN 0.517 nan 8.310 nan 0.000 0.477 131 G N 0.916 109.648 108.800 -0.113 0.000 2.168 131 G HA2 -0.237 3.725 3.960 0.004 0.000 0.263 131 G HA3 -0.237 3.725 3.960 0.004 0.000 0.263 131 G C 0.019 174.886 174.900 -0.055 0.000 0.977 131 G CA 0.560 45.592 45.100 -0.112 0.000 0.659 131 G HN 0.590 nan 8.290 nan 0.000 0.533 132 L N 0.690 121.910 121.223 -0.005 0.000 2.466 132 L HA 0.423 4.765 4.340 0.004 0.000 0.257 132 L C -1.477 175.478 176.870 0.142 0.000 1.189 132 L CA -2.146 52.730 54.840 0.061 0.000 0.813 132 L CB 0.264 42.371 42.059 0.079 0.000 1.118 132 L HN -0.122 nan 8.230 nan 0.000 0.471 133 P HA 0.023 nan 4.420 nan 0.000 0.265 133 P C -2.077 175.327 177.300 0.174 0.000 1.187 133 P CA -0.830 62.357 63.100 0.145 0.000 0.766 133 P CB 0.053 31.802 31.700 0.081 0.000 0.820 134 P HA -0.192 nan 4.420 nan 0.000 0.216 134 P C 1.459 178.707 177.300 -0.088 0.000 1.154 134 P CA 2.040 65.030 63.100 -0.183 0.000 0.865 134 P CB -0.361 31.261 31.700 -0.130 0.000 0.789 135 G N -0.742 108.055 108.800 -0.006 0.000 2.598 135 G HA2 -0.182 3.780 3.960 0.004 0.000 0.215 135 G HA3 -0.182 3.780 3.960 0.004 0.000 0.215 135 G C 1.427 176.334 174.900 0.012 0.000 1.131 135 G CA 0.068 45.169 45.100 0.001 0.000 0.785 135 G HN 0.272 nan 8.290 nan 0.000 0.539 136 R N -0.487 120.033 120.500 0.032 0.000 2.310 136 R HA 0.151 4.493 4.340 0.004 0.000 0.202 136 R C -0.368 175.955 176.300 0.039 0.000 0.933 136 R CA 0.084 56.206 56.100 0.036 0.000 1.054 136 R CB 0.579 30.907 30.300 0.046 0.000 0.985 136 R HN 0.215 nan 8.270 nan 0.000 0.489 137 V N 1.818 121.759 119.914 0.045 0.000 2.376 137 V HA 0.288 4.410 4.120 0.004 0.000 0.287 137 V C -0.364 175.746 176.094 0.027 0.000 1.015 137 V CA -0.693 61.640 62.300 0.056 0.000 0.834 137 V CB 1.951 33.852 31.823 0.130 0.000 1.001 137 V HN -0.208 nan 8.190 nan 0.000 0.428 138 V N 3.504 123.426 119.914 0.014 0.000 2.604 138 V HA 0.824 4.947 4.120 0.004 0.000 0.305 138 V C 0.636 176.727 176.094 -0.005 0.000 1.043 138 V CA -0.407 61.889 62.300 -0.006 0.000 0.888 138 V CB 2.076 33.884 31.823 -0.025 0.000 0.995 138 V HN 0.875 nan 8.190 nan 0.000 0.429 139 G N 1.354 110.147 108.800 -0.011 0.000 2.389 139 G HA2 0.465 4.427 3.960 0.004 0.000 0.328 139 G HA3 0.465 4.427 3.960 0.004 0.000 0.328 139 G C 0.952 175.817 174.900 -0.059 0.000 1.133 139 G CA 0.266 45.355 45.100 -0.020 0.000 0.891 139 G HN 0.895 nan 8.290 nan 0.000 0.485 140 S N 1.111 116.760 115.700 -0.086 0.000 2.383 140 S HA 0.106 4.578 4.470 0.004 0.000 0.229 140 S C 2.000 176.513 174.600 -0.145 0.000 1.030 140 S CA 1.250 59.374 58.200 -0.127 0.000 1.002 140 S CB -0.861 62.246 63.200 -0.156 0.000 0.829 140 S HN 2.355 nan 8.310 nan 0.000 0.467 141 G N 1.474 110.179 108.800 -0.158 0.000 2.596 141 G HA2 -0.391 3.571 3.960 0.004 0.000 0.295 141 G HA3 -0.391 3.571 3.960 0.004 0.000 0.295 141 G C 0.722 175.541 174.900 -0.136 0.000 1.240 141 G CA 1.513 46.547 45.100 -0.110 0.000 0.985 141 G HN 1.346 nan 8.290 nan 0.000 0.555 142 T N -0.472 114.061 114.554 -0.035 0.000 3.219 142 T HA 0.441 4.793 4.350 0.004 0.000 0.249 142 T C 2.196 176.904 174.700 0.013 0.000 1.099 142 T CA 0.903 63.017 62.100 0.023 0.000 0.988 142 T CB 0.139 69.018 68.868 0.019 0.000 0.999 142 T HN 0.652 nan 8.240 nan 0.000 0.550 143 I N 0.171 120.725 120.570 -0.027 0.000 2.264 143 I HA -0.135 4.037 4.170 0.004 0.000 0.248 143 I C 1.980 178.108 176.117 0.019 0.000 1.111 143 I CA 1.229 62.537 61.300 0.013 0.000 1.382 143 I CB -0.042 37.945 38.000 -0.021 0.000 1.060 143 I HN 0.322 nan 8.210 nan 0.000 0.418 144 L N 0.614 121.823 121.223 -0.023 0.000 2.162 144 L HA -0.129 4.214 4.340 0.004 0.000 0.205 144 L C 2.024 178.937 176.870 0.071 0.000 1.086 144 L CA 1.749 56.598 54.840 0.014 0.000 0.778 144 L CB -0.788 41.262 42.059 -0.015 0.000 0.928 144 L HN 0.221 nan 8.230 nan 0.000 0.446 145 D N -1.285 119.178 120.400 0.105 0.000 2.144 145 D HA -0.168 4.474 4.640 0.004 0.000 0.200 145 D C 1.760 178.125 176.300 0.107 0.000 0.978 145 D CA 1.779 55.836 54.000 0.094 0.000 0.833 145 D CB -0.024 40.827 40.800 0.086 0.000 0.961 145 D HN 0.356 nan 8.370 nan 0.000 0.470 146 T N 1.282 115.908 114.554 0.121 0.000 2.708 146 T HA -0.121 4.231 4.350 0.004 0.000 0.266 146 T C 2.160 176.941 174.700 0.136 0.000 1.037 146 T CA 1.441 63.644 62.100 0.172 0.000 1.146 146 T CB -0.231 68.737 68.868 0.166 0.000 0.865 146 T HN 0.197 nan 8.240 nan 0.000 0.435 147 A N 1.658 124.534 122.820 0.093 0.000 1.902 147 A HA -0.139 4.184 4.320 0.004 0.000 0.217 147 A C 2.359 179.982 177.584 0.064 0.000 1.181 147 A CA 1.568 53.642 52.037 0.061 0.000 0.623 147 A CB -0.497 18.533 19.000 0.049 0.000 0.818 147 A HN 0.431 nan 8.150 nan 0.000 0.443 148 R N -1.945 118.605 120.500 0.084 0.000 2.081 148 R HA -0.094 4.248 4.340 0.004 0.000 0.235 148 R C 2.008 178.394 176.300 0.144 0.000 1.131 148 R CA 1.465 57.617 56.100 0.087 0.000 0.960 148 R CB -0.461 29.879 30.300 0.067 0.000 0.856 148 R HN 0.542 nan 8.270 nan 0.000 0.436 149 F N 1.943 121.866 119.950 -0.046 0.000 2.102 149 F HA -0.118 4.410 4.527 0.001 0.000 0.298 149 F C 1.984 177.726 175.800 -0.098 0.000 1.105 149 F CA 1.464 59.406 58.000 -0.096 0.000 1.239 149 F CB -0.277 38.640 39.000 -0.138 0.000 0.991 149 F HN -0.148 nan 8.300 nan 0.000 0.474 150 R N -0.082 120.389 120.500 -0.049 0.000 2.075 150 R HA -0.065 4.277 4.340 0.004 0.000 0.232 150 R C 2.420 178.667 176.300 -0.087 0.000 1.126 150 R CA 1.280 57.277 56.100 -0.172 0.000 0.963 150 R CB -0.817 29.397 30.300 -0.143 0.000 0.858 150 R HN 0.313 nan 8.270 nan 0.000 0.435 151 A N 1.241 124.052 122.820 -0.015 0.000 1.898 151 A HA -0.098 4.224 4.320 0.004 0.000 0.216 151 A C 2.176 179.782 177.584 0.036 0.000 1.181 151 A CA 1.062 53.103 52.037 0.006 0.000 0.620 151 A CB -0.480 18.533 19.000 0.021 0.000 0.819 151 A HN 0.161 nan 8.150 nan 0.000 0.442 152 L N -0.741 120.523 121.223 0.069 0.000 2.056 152 L HA -0.143 4.199 4.340 0.004 0.000 0.207 152 L C 2.516 179.462 176.870 0.126 0.000 1.078 152 L CA 0.931 55.836 54.840 0.110 0.000 0.749 152 L CB -0.409 41.736 42.059 0.143 0.000 0.901 152 L HN 0.366 nan 8.230 nan 0.000 0.433 153 L N -0.773 120.487 121.223 0.062 0.000 2.141 153 L HA -0.161 4.181 4.340 0.004 0.000 0.209 153 L C 2.829 179.753 176.870 0.090 0.000 1.094 153 L CA 0.923 55.794 54.840 0.052 0.000 0.763 153 L CB -0.630 41.343 42.059 -0.144 0.000 0.908 153 L HN 0.231 nan 8.230 nan 0.000 0.437 154 A N -0.030 122.804 122.820 0.024 0.000 1.877 154 A HA -0.238 4.084 4.320 0.004 0.000 0.216 154 A C 2.173 179.798 177.584 0.068 0.000 1.186 154 A CA 1.709 53.760 52.037 0.023 0.000 0.620 154 A CB -0.465 18.524 19.000 -0.018 0.000 0.822 154 A HN 0.422 nan 8.150 nan 0.000 0.443 155 E N -1.847 118.402 120.200 0.082 0.000 2.118 155 E HA -0.227 4.125 4.350 0.004 0.000 0.195 155 E C 1.858 178.527 176.600 0.115 0.000 0.992 155 E CA 1.524 57.975 56.400 0.085 0.000 0.804 155 E CB -0.276 29.477 29.700 0.089 0.000 0.741 155 E HN 0.801 nan 8.360 nan 0.000 0.458 156 Y N 0.695 121.027 120.300 0.052 0.000 2.200 156 Y HA -0.119 4.433 4.550 0.004 0.000 0.290 156 Y C 1.825 177.765 175.900 0.067 0.000 1.137 156 Y CA 1.287 59.427 58.100 0.067 0.000 1.163 156 Y CB 0.170 38.687 38.460 0.095 0.000 0.988 156 Y HN -0.067 nan 8.280 nan 0.000 0.518 157 L N -0.605 120.750 121.223 0.220 0.000 2.477 157 L HA 0.088 4.430 4.340 0.004 0.000 0.220 157 L C 0.290 177.219 176.870 0.099 0.000 1.106 157 L CA 0.127 55.078 54.840 0.186 0.000 0.851 157 L CB 0.055 42.319 42.059 0.342 0.000 0.994 157 L HN -0.013 nan 8.230 nan 0.000 0.462 158 R N -0.373 120.165 120.500 0.063 0.000 3.532 158 R HA -0.100 4.242 4.340 0.004 0.000 0.284 158 R C -0.970 175.363 176.300 0.054 0.000 1.140 158 R CA 0.216 56.338 56.100 0.037 0.000 0.768 158 R CB -2.941 27.363 30.300 0.007 0.000 1.252 158 R HN 0.139 nan 8.270 nan 0.000 0.454 159 V N -0.060 119.891 119.914 0.060 0.000 2.680 159 V HA 0.761 4.883 4.120 0.004 0.000 0.309 159 V C 0.866 176.950 176.094 -0.017 0.000 1.052 159 V CA -0.818 61.502 62.300 0.033 0.000 0.908 159 V CB 2.171 34.018 31.823 0.041 0.000 1.001 159 V HN 0.444 nan 8.190 nan 0.000 0.431 160 A N 6.284 129.083 122.820 -0.035 0.000 2.531 160 A HA 0.365 4.687 4.320 0.004 0.000 0.236 160 A C -1.039 176.487 177.584 -0.095 0.000 1.062 160 A CA -0.604 51.402 52.037 -0.051 0.000 0.760 160 A CB -0.102 18.870 19.000 -0.046 0.000 0.995 160 A HN 0.724 nan 8.150 nan 0.000 0.501 161 P HA -0.226 nan 4.420 nan 0.000 0.222 161 P C 1.248 178.432 177.300 -0.193 0.000 1.147 161 P CA 1.427 64.447 63.100 -0.134 0.000 0.790 161 P CB -0.026 31.624 31.700 -0.084 0.000 0.780 162 Q N 0.011 119.721 119.800 -0.150 0.000 2.181 162 Q HA -0.093 4.249 4.340 0.004 0.000 0.205 162 Q C 1.415 177.242 176.000 -0.289 0.000 0.980 162 Q CA 1.679 57.390 55.803 -0.153 0.000 0.862 162 Q CB -0.949 27.742 28.738 -0.078 0.000 0.905 162 Q HN 0.096 nan 8.270 nan 0.000 0.429 163 S N 0.167 115.679 115.700 -0.313 0.000 2.556 163 S HA 0.208 4.680 4.470 0.004 0.000 0.216 163 S C -0.059 174.166 174.600 -0.626 0.000 0.970 163 S CA -0.336 57.629 58.200 -0.393 0.000 0.912 163 S CB 0.869 63.950 63.200 -0.197 0.000 0.790 163 S HN 0.146 nan 8.310 nan 0.000 0.504 164 V N 4.042 123.586 119.914 -0.617 0.000 2.318 164 V HA 0.271 4.394 4.120 0.004 0.000 0.271 164 V C -0.520 175.196 176.094 -0.630 0.000 1.030 164 V CA -0.612 61.366 62.300 -0.537 0.000 0.844 164 V CB 0.393 32.009 31.823 -0.346 0.000 1.015 164 V HN 0.388 nan 8.190 nan 0.000 0.460 165 H N 4.559 123.458 119.070 -0.286 0.000 2.724 165 H HA 0.749 5.313 4.556 0.013 0.000 0.278 165 H C 0.085 175.186 175.328 -0.378 0.000 1.159 165 H CA 0.027 55.897 56.048 -0.297 0.000 1.254 165 H CB 1.488 31.092 29.762 -0.264 0.000 1.412 165 H HN 0.745 nan 8.280 nan 0.000 0.488 166 A N 3.747 126.362 122.820 -0.341 0.000 2.547 166 A HA 0.583 4.905 4.320 0.004 0.000 0.297 166 A C -1.668 175.813 177.584 -0.171 0.000 1.056 166 A CA -0.817 50.948 52.037 -0.454 0.000 0.688 166 A CB 2.139 20.524 19.000 -1.025 0.000 1.282 166 A HN 0.490 nan 8.150 nan 0.000 0.400 167 Y N -0.969 119.336 120.300 0.007 0.000 2.669 167 Y HA 0.853 5.398 4.550 -0.009 0.000 0.335 167 Y C -1.185 174.818 175.900 0.172 0.000 1.116 167 Y CA -2.710 55.456 58.100 0.110 0.000 1.081 167 Y CB 0.379 38.860 38.460 0.034 0.000 1.297 167 Y HN 0.545 nan 8.280 nan 0.000 0.484 168 V N 2.788 122.843 119.914 0.235 0.000 2.604 168 V HA 0.598 4.720 4.120 0.004 0.000 0.305 168 V C -0.271 175.756 176.094 -0.112 0.000 1.043 168 V CA -0.752 61.563 62.300 0.025 0.000 0.888 168 V CB 1.635 33.455 31.823 -0.004 0.000 0.995 168 V HN 0.741 nan 8.190 nan 0.000 0.429 169 L N 2.892 124.033 121.223 -0.136 0.000 2.279 169 L HA 0.974 5.317 4.340 0.004 0.000 0.262 169 L C 0.925 177.743 176.870 -0.087 0.000 1.019 169 L CA 0.011 54.751 54.840 -0.166 0.000 0.823 169 L CB 1.949 43.877 42.059 -0.219 0.000 1.358 169 L HN 0.919 nan 8.230 nan 0.000 0.432 170 G N 0.837 109.591 108.800 -0.077 0.000 2.496 170 G HA2 -0.231 3.731 3.960 0.004 0.000 0.243 170 G HA3 -0.231 3.731 3.960 0.004 0.000 0.243 170 G C -0.353 174.535 174.900 -0.020 0.000 1.176 170 G CA 0.016 45.090 45.100 -0.043 0.000 0.940 170 G HN 0.774 nan 8.290 nan 0.000 0.573 171 E N 0.556 120.751 120.200 -0.009 0.000 2.360 171 E HA 0.309 4.661 4.350 0.004 0.000 0.269 171 E C 0.015 176.633 176.600 0.030 0.000 1.022 171 E CA -0.284 56.122 56.400 0.010 0.000 0.887 171 E CB 0.316 30.015 29.700 -0.002 0.000 0.990 171 E HN 0.632 nan 8.360 nan 0.000 0.426 172 H N 3.570 122.615 119.070 -0.041 0.000 3.216 172 H HA 0.364 4.922 4.556 0.003 0.000 0.263 172 H C -0.156 175.144 175.328 -0.046 0.000 1.601 172 H CA 1.053 57.072 56.048 -0.048 0.000 1.509 172 H CB -0.339 29.395 29.762 -0.046 0.000 1.759 172 H HN 0.636 nan 8.280 nan 0.000 0.533 173 G N 2.744 111.389 108.800 -0.259 0.000 2.336 173 G HA2 -0.097 3.865 3.960 0.004 0.000 0.286 173 G HA3 -0.097 3.865 3.960 0.004 0.000 0.286 173 G C -0.126 174.712 174.900 -0.103 0.000 1.269 173 G CA -0.216 44.754 45.100 -0.217 0.000 0.873 173 G HN 0.318 nan 8.290 nan 0.000 0.494 174 D N 0.324 120.710 120.400 -0.024 0.000 2.263 174 D HA -0.057 4.586 4.640 0.004 0.000 0.208 174 D C 2.464 178.764 176.300 -0.001 0.000 0.971 174 D CA 1.858 55.870 54.000 0.020 0.000 0.867 174 D CB -0.007 40.826 40.800 0.055 0.000 0.929 174 D HN 0.455 nan 8.370 nan 0.000 0.492 175 S N 0.083 115.777 115.700 -0.011 0.000 2.597 175 S HA 0.020 4.492 4.470 0.004 0.000 0.224 175 S C 0.582 175.172 174.600 -0.017 0.000 0.955 175 S CA -0.647 57.548 58.200 -0.008 0.000 0.933 175 S CB -0.376 62.822 63.200 -0.003 0.000 0.788 175 S HN 0.315 nan 8.310 nan 0.000 0.488 176 E N 0.904 121.084 120.200 -0.033 0.000 2.422 176 E HA 0.252 4.605 4.350 0.004 0.000 0.260 176 E C -0.972 175.602 176.600 -0.043 0.000 1.108 176 E CA -0.605 55.769 56.400 -0.042 0.000 0.943 176 E CB 0.607 30.271 29.700 -0.060 0.000 0.961 176 E HN 0.104 nan 8.360 nan 0.000 0.443 177 V N 3.175 123.061 119.914 -0.046 0.000 2.326 177 V HA 0.140 4.262 4.120 0.004 0.000 0.281 177 V C -0.436 175.622 176.094 -0.060 0.000 1.015 177 V CA -0.898 61.385 62.300 -0.029 0.000 0.823 177 V CB 0.790 32.610 31.823 -0.005 0.000 1.009 177 V HN 0.517 nan 8.190 nan 0.000 0.436 178 L N 5.582 126.737 121.223 -0.114 0.000 2.361 178 L HA 0.255 4.598 4.340 0.004 0.000 0.278 178 L C 0.378 177.221 176.870 -0.045 0.000 1.113 178 L CA 0.473 55.131 54.840 -0.304 0.000 0.849 178 L CB 1.317 42.938 42.059 -0.730 0.000 1.155 178 L HN 0.449 nan 8.230 nan 0.000 0.452 179 V N 4.498 124.480 119.914 0.114 0.000 2.222 179 V HA 0.019 4.141 4.120 0.004 0.000 0.253 179 V C 0.509 176.738 176.094 0.225 0.000 1.210 179 V CA -0.320 62.120 62.300 0.232 0.000 1.079 179 V CB -0.647 31.395 31.823 0.366 0.000 1.265 179 V HN 0.826 nan 8.190 nan 0.000 0.494 180 W N 1.770 123.204 121.300 0.223 0.000 2.425 180 W HA -0.153 4.509 4.660 0.004 0.000 0.277 180 W C 2.663 179.246 176.519 0.107 0.000 1.231 180 W CA 1.214 58.672 57.345 0.189 0.000 1.248 180 W CB -0.351 29.198 29.460 0.148 0.000 1.117 180 W HN 0.659 nan 8.180 nan 0.000 0.568 181 S N -0.264 115.616 115.700 0.300 0.000 2.399 181 S HA -0.196 4.277 4.470 0.004 0.000 0.231 181 S C 1.693 176.365 174.600 0.121 0.000 1.022 181 S CA 1.554 59.866 58.200 0.186 0.000 0.983 181 S CB -0.948 62.341 63.200 0.148 0.000 0.803 181 S HN 0.214 nan 8.310 nan 0.000 0.480 182 S N 0.733 116.487 115.700 0.091 0.000 2.539 182 S HA 0.660 5.133 4.470 0.004 0.000 0.221 182 S C 0.668 175.239 174.600 -0.048 0.000 0.987 182 S CA -0.081 58.128 58.200 0.015 0.000 0.929 182 S CB -0.210 62.985 63.200 -0.008 0.000 0.832 182 S HN 0.757 nan 8.310 nan 0.000 0.492 183 A N 1.418 124.220 122.820 -0.031 0.000 2.520 183 A HA 0.479 4.801 4.320 0.004 0.000 0.235 183 A C 0.156 177.695 177.584 -0.074 0.000 1.065 183 A CA 0.168 52.138 52.037 -0.112 0.000 0.764 183 A CB 0.151 19.067 19.000 -0.139 0.000 1.002 183 A HN 0.620 nan 8.150 nan 0.000 0.502 184 Q N 0.653 120.385 119.800 -0.113 0.000 2.386 184 Q HA 0.572 4.914 4.340 0.004 0.000 0.274 184 Q C -2.189 173.726 176.000 -0.142 0.000 1.011 184 Q CA -0.533 55.217 55.803 -0.089 0.000 0.867 184 Q CB 2.285 30.975 28.738 -0.080 0.000 1.409 184 Q HN 0.620 nan 8.270 nan 0.000 0.395 185 V N 1.731 121.503 119.914 -0.236 0.000 2.623 185 V HA 0.549 4.672 4.120 0.004 0.000 0.304 185 V C 0.610 176.521 176.094 -0.306 0.000 1.054 185 V CA 0.131 62.168 62.300 -0.438 0.000 0.882 185 V CB 1.608 32.734 31.823 -1.160 0.000 1.002 185 V HN 1.061 nan 8.190 nan 0.000 0.424 186 G N 3.206 111.905 108.800 -0.168 0.000 2.379 186 G HA2 0.042 4.004 3.960 0.004 0.000 0.297 186 G HA3 0.042 4.004 3.960 0.004 0.000 0.297 186 G C 1.246 176.126 174.900 -0.034 0.000 1.004 186 G CA 1.030 46.088 45.100 -0.070 0.000 0.921 186 G HN 2.472 nan 8.290 nan 0.000 0.511 187 G N -3.382 105.390 108.800 -0.046 0.000 2.184 187 G HA2 -0.049 3.913 3.960 0.004 0.000 0.264 187 G HA3 -0.049 3.913 3.960 0.004 0.000 0.264 187 G C 0.367 175.262 174.900 -0.008 0.000 0.975 187 G CA 0.617 45.696 45.100 -0.034 0.000 0.642 187 G HN 1.643 nan 8.290 nan 0.000 0.536 188 V N 1.611 121.530 119.914 0.009 0.000 2.435 188 V HA 0.495 4.617 4.120 0.004 0.000 0.290 188 V C -1.753 174.373 176.094 0.052 0.000 1.030 188 V CA -1.860 60.475 62.300 0.058 0.000 0.881 188 V CB 1.863 33.774 31.823 0.147 0.000 0.983 188 V HN 0.042 nan 8.190 nan 0.000 0.445 189 P HA -0.029 nan 4.420 nan 0.000 0.264 189 P C 0.718 178.086 177.300 0.113 0.000 1.183 189 P CA 0.032 63.172 63.100 0.066 0.000 0.763 189 P CB 0.529 32.271 31.700 0.069 0.000 0.807 190 L N 5.363 126.646 121.223 0.101 0.000 1.997 190 L HA -0.234 4.108 4.340 0.004 0.000 0.216 190 L C 1.857 178.862 176.870 0.226 0.000 1.074 190 L CA 2.025 56.953 54.840 0.147 0.000 0.763 190 L CB -1.280 40.851 42.059 0.120 0.000 0.890 190 L HN 0.380 nan 8.230 nan 0.000 0.434 191 L N -1.016 120.318 121.223 0.185 0.000 2.083 191 L HA -0.213 4.129 4.340 0.004 0.000 0.209 191 L C 2.502 179.449 176.870 0.128 0.000 1.083 191 L CA 1.575 56.505 54.840 0.150 0.000 0.752 191 L CB -0.732 41.389 42.059 0.104 0.000 0.899 191 L HN 0.401 nan 8.230 nan 0.000 0.433 192 E N -0.282 119.994 120.200 0.127 0.000 2.106 192 E HA -0.225 4.127 4.350 0.004 0.000 0.192 192 E C 2.018 178.692 176.600 0.125 0.000 0.984 192 E CA 1.088 57.550 56.400 0.103 0.000 0.806 192 E CB -0.136 29.620 29.700 0.093 0.000 0.750 192 E HN 0.349 nan 8.360 nan 0.000 0.458 193 F N 1.720 121.695 119.950 0.041 0.000 2.102 193 F HA -0.210 4.321 4.527 0.007 0.000 0.298 193 F C 2.228 178.060 175.800 0.054 0.000 1.105 193 F CA 1.610 59.633 58.000 0.039 0.000 1.239 193 F CB -0.378 38.642 39.000 0.033 0.000 0.991 193 F HN -0.056 nan 8.300 nan 0.000 0.474 194 A N 0.080 122.966 122.820 0.111 0.000 1.902 194 A HA -0.171 4.151 4.320 0.004 0.000 0.217 194 A C 2.217 179.780 177.584 -0.035 0.000 1.181 194 A CA 1.639 53.703 52.037 0.045 0.000 0.623 194 A CB -0.873 18.257 19.000 0.216 0.000 0.818 194 A HN 0.454 nan 8.150 nan 0.000 0.443 195 E N -0.070 120.131 120.200 0.001 0.000 2.048 195 E HA -0.244 4.109 4.350 0.004 0.000 0.202 195 E C 2.353 178.911 176.600 -0.071 0.000 1.021 195 E CA 1.547 57.937 56.400 -0.016 0.000 0.825 195 E CB -0.557 29.146 29.700 0.006 0.000 0.756 195 E HN 0.545 nan 8.360 nan 0.000 0.454 196 A N 1.129 123.883 122.820 -0.111 0.000 2.019 196 A HA -0.143 4.179 4.320 0.004 0.000 0.219 196 A C 1.921 179.387 177.584 -0.196 0.000 1.164 196 A CA 0.997 52.953 52.037 -0.135 0.000 0.644 196 A CB -0.255 18.671 19.000 -0.124 0.000 0.805 196 A HN 0.038 nan 8.150 nan 0.000 0.449 197 R N -0.998 119.324 120.500 -0.297 0.000 2.320 197 R HA 0.104 4.447 4.340 0.004 0.000 0.211 197 R C 1.242 177.450 176.300 -0.153 0.000 0.931 197 R CA 0.655 56.584 56.100 -0.284 0.000 1.071 197 R CB -0.652 29.380 30.300 -0.448 0.000 1.025 197 R HN 0.736 nan 8.270 nan 0.000 0.495 198 G N 1.972 110.708 108.800 -0.107 0.000 2.203 198 G HA2 -0.284 3.679 3.960 0.004 0.000 0.263 198 G HA3 -0.284 3.679 3.960 0.004 0.000 0.263 198 G C 0.365 175.235 174.900 -0.049 0.000 1.012 198 G CA 0.220 45.282 45.100 -0.064 0.000 0.749 198 G HN 0.208 nan 8.290 nan 0.000 0.512 199 R N -0.253 120.225 120.500 -0.036 0.000 2.834 199 R HA 0.575 4.917 4.340 0.004 0.000 0.362 199 R C 0.901 177.305 176.300 0.175 0.000 1.147 199 R CA 0.112 56.219 56.100 0.012 0.000 1.125 199 R CB 0.133 30.402 30.300 -0.052 0.000 1.361 199 R HN 0.738 nan 8.270 nan 0.000 0.598 200 A N 1.030 123.918 122.820 0.112 0.000 2.561 200 A HA 0.122 4.445 4.320 0.004 0.000 0.234 200 A C 0.298 177.987 177.584 0.176 0.000 1.055 200 A CA 0.166 52.274 52.037 0.117 0.000 0.756 200 A CB 0.227 19.261 19.000 0.058 0.000 0.986 200 A HN 0.473 nan 8.150 nan 0.000 0.505 201 L N 3.334 124.621 121.223 0.106 0.000 2.287 201 L HA 0.229 4.571 4.340 0.004 0.000 0.280 201 L C 0.945 177.789 176.870 -0.043 0.000 1.055 201 L CA -0.308 54.537 54.840 0.007 0.000 0.863 201 L CB 0.571 42.606 42.059 -0.040 0.000 1.245 201 L HN 0.888 nan 8.230 nan 0.000 0.432 202 S N 2.480 118.166 115.700 -0.022 0.000 2.600 202 S HA 0.299 4.771 4.470 0.004 0.000 0.265 202 S C -1.738 172.798 174.600 -0.107 0.000 1.325 202 S CA -1.062 57.110 58.200 -0.046 0.000 1.002 202 S CB 0.854 64.049 63.200 -0.009 0.000 0.921 202 S HN 0.304 nan 8.310 nan 0.000 0.554 203 P HA -0.118 nan 4.420 nan 0.000 0.218 203 P C 1.058 178.287 177.300 -0.118 0.000 1.148 203 P CA 1.374 64.386 63.100 -0.147 0.000 0.822 203 P CB -0.067 31.570 31.700 -0.106 0.000 0.784 204 E N -0.597 119.563 120.200 -0.067 0.000 2.112 204 E HA -0.135 4.217 4.350 0.004 0.000 0.190 204 E C 1.451 178.035 176.600 -0.027 0.000 0.979 204 E CA 0.796 57.174 56.400 -0.036 0.000 0.814 204 E CB -0.706 28.988 29.700 -0.010 0.000 0.762 204 E HN 0.304 nan 8.360 nan 0.000 0.460 205 D N 1.499 121.880 120.400 -0.032 0.000 2.104 205 D HA -0.134 4.509 4.640 0.004 0.000 0.194 205 D C 2.054 178.311 176.300 -0.073 0.000 0.994 205 D CA 1.054 55.030 54.000 -0.039 0.000 0.830 205 D CB -0.197 40.559 40.800 -0.073 0.000 0.959 205 D HN 0.138 nan 8.370 nan 0.000 0.452 206 R N 0.860 121.262 120.500 -0.162 0.000 2.081 206 R HA -0.038 4.305 4.340 0.004 0.000 0.235 206 R C 2.408 178.679 176.300 -0.049 0.000 1.131 206 R CA 1.206 57.163 56.100 -0.240 0.000 0.960 206 R CB -0.306 29.544 30.300 -0.750 0.000 0.856 206 R HN 0.093 nan 8.270 nan 0.000 0.436 207 A N 1.205 123.982 122.820 -0.073 0.000 1.883 207 A HA -0.200 4.123 4.320 0.004 0.000 0.217 207 A C 2.146 179.753 177.584 0.038 0.000 1.186 207 A CA 1.356 53.384 52.037 -0.014 0.000 0.624 207 A CB -0.480 18.503 19.000 -0.028 0.000 0.822 207 A HN 0.205 nan 8.150 nan 0.000 0.444 208 R N -0.604 119.920 120.500 0.040 0.000 2.083 208 R HA -0.117 4.225 4.340 0.004 0.000 0.237 208 R C 2.009 178.368 176.300 0.097 0.000 1.137 208 R CA 1.634 57.773 56.100 0.064 0.000 0.951 208 R CB -0.336 30.005 30.300 0.068 0.000 0.851 208 R HN 0.497 nan 8.270 nan 0.000 0.434 209 I N 1.317 121.971 120.570 0.140 0.000 2.163 209 I HA -0.307 3.865 4.170 0.004 0.000 0.243 209 I C 2.304 178.515 176.117 0.157 0.000 1.085 209 I CA 1.496 62.917 61.300 0.201 0.000 1.347 209 I CB -1.329 36.896 38.000 0.375 0.000 1.044 209 I HN 0.365 nan 8.210 nan 0.000 0.408 210 D N 0.976 121.484 120.400 0.181 0.000 2.104 210 D HA -0.281 4.361 4.640 0.004 0.000 0.194 210 D C 2.041 178.362 176.300 0.035 0.000 0.994 210 D CA 1.754 55.805 54.000 0.085 0.000 0.830 210 D CB 0.147 41.022 40.800 0.126 0.000 0.959 210 D HN 0.494 nan 8.370 nan 0.000 0.452 211 E N -0.301 119.930 120.200 0.053 0.000 2.106 211 E HA -0.112 4.240 4.350 0.004 0.000 0.192 211 E C 2.145 178.774 176.600 0.048 0.000 0.984 211 E CA 1.259 57.688 56.400 0.048 0.000 0.806 211 E CB -0.430 29.299 29.700 0.049 0.000 0.750 211 E HN 0.318 nan 8.360 nan 0.000 0.458 212 G N 0.563 109.398 108.800 0.057 0.000 2.440 212 G HA2 -0.255 3.707 3.960 0.004 0.000 0.218 212 G HA3 -0.255 3.707 3.960 0.004 0.000 0.218 212 G C 1.608 176.529 174.900 0.035 0.000 1.154 212 G CA 1.137 46.272 45.100 0.058 0.000 0.767 212 G HN 0.244 nan 8.290 nan 0.000 0.552 213 V N 0.221 120.142 119.914 0.011 0.000 2.302 213 V HA -0.038 4.084 4.120 0.004 0.000 0.243 213 V C 2.727 178.789 176.094 -0.052 0.000 1.036 213 V CA 1.897 64.180 62.300 -0.028 0.000 1.020 213 V CB -0.482 31.273 31.823 -0.113 0.000 0.657 213 V HN 0.324 nan 8.190 nan 0.000 0.453 214 R N 0.052 120.524 120.500 -0.047 0.000 2.096 214 R HA -0.088 4.255 4.340 0.004 0.000 0.235 214 R C 2.050 178.331 176.300 -0.031 0.000 1.127 214 R CA 1.169 57.242 56.100 -0.045 0.000 0.968 214 R CB 0.029 30.325 30.300 -0.006 0.000 0.861 214 R HN 0.334 nan 8.270 nan 0.000 0.440 215 R N -0.351 120.171 120.500 0.037 0.000 2.359 215 R HA 0.190 4.533 4.340 0.004 0.000 0.231 215 R C 1.522 177.828 176.300 0.010 0.000 0.913 215 R CA 0.529 56.712 56.100 0.138 0.000 1.075 215 R CB 0.396 30.827 30.300 0.219 0.000 1.087 215 R HN 0.197 nan 8.270 nan 0.000 0.515 216 A N 1.896 124.680 122.820 -0.061 0.000 1.869 216 A HA -0.225 4.097 4.320 0.004 0.000 0.218 216 A C 2.385 179.914 177.584 -0.091 0.000 1.203 216 A CA 2.216 54.223 52.037 -0.050 0.000 0.638 216 A CB -0.611 18.365 19.000 -0.039 0.000 0.831 216 A HN 0.335 nan 8.150 nan 0.000 0.450 217 A N -1.409 121.277 122.820 -0.223 0.000 1.908 217 A HA -0.116 4.206 4.320 0.004 0.000 0.218 217 A C 2.090 179.593 177.584 -0.136 0.000 1.181 217 A CA 1.859 53.761 52.037 -0.226 0.000 0.627 217 A CB -0.898 17.883 19.000 -0.365 0.000 0.818 217 A HN 0.623 nan 8.150 nan 0.000 0.445 218 Y N -0.139 120.155 120.300 -0.010 0.000 2.145 218 Y HA -0.168 4.384 4.550 0.004 0.000 0.286 218 Y C 2.623 178.524 175.900 0.001 0.000 1.145 218 Y CA 1.392 59.488 58.100 -0.006 0.000 1.148 218 Y CB -0.670 37.782 38.460 -0.012 0.000 0.981 218 Y HN 0.242 nan 8.280 nan 0.000 0.507 219 R N -0.044 120.544 120.500 0.146 0.000 2.073 219 R HA -0.139 4.203 4.340 0.004 0.000 0.234 219 R C 2.256 178.590 176.300 0.057 0.000 1.134 219 R CA 1.858 58.011 56.100 0.088 0.000 0.952 219 R CB -0.678 29.662 30.300 0.065 0.000 0.850 219 R HN 0.348 nan 8.270 nan 0.000 0.433 220 I N 0.640 121.230 120.570 0.033 0.000 2.226 220 I HA -0.274 3.898 4.170 0.004 0.000 0.245 220 I C 2.299 178.432 176.117 0.028 0.000 1.100 220 I CA 1.320 62.629 61.300 0.014 0.000 1.374 220 I CB -0.215 37.773 38.000 -0.019 0.000 1.057 220 I HN 0.128 nan 8.210 nan 0.000 0.413 221 I N 0.426 121.023 120.570 0.044 0.000 2.226 221 I HA -0.276 3.896 4.170 0.004 0.000 0.245 221 I C 2.556 178.711 176.117 0.063 0.000 1.100 221 I CA 1.235 62.572 61.300 0.061 0.000 1.374 221 I CB -0.261 37.788 38.000 0.082 0.000 1.057 221 I HN 0.197 nan 8.210 nan 0.000 0.413 222 E N 1.157 121.399 120.200 0.069 0.000 2.085 222 E HA -0.174 4.178 4.350 0.004 0.000 0.194 222 E C 2.137 178.765 176.600 0.046 0.000 0.994 222 E CA 1.662 58.096 56.400 0.056 0.000 0.801 222 E CB -0.438 29.297 29.700 0.057 0.000 0.743 222 E HN 0.436 nan 8.360 nan 0.000 0.453 223 G N 0.142 108.969 108.800 0.045 0.000 2.408 223 G HA2 -0.202 3.760 3.960 0.004 0.000 0.215 223 G HA3 -0.202 3.760 3.960 0.004 0.000 0.215 223 G C 1.196 176.122 174.900 0.045 0.000 1.156 223 G CA 1.027 46.151 45.100 0.040 0.000 0.793 223 G HN 0.398 nan 8.290 nan 0.000 0.535 224 K N -1.931 118.499 120.400 0.049 0.000 2.553 224 K HA 0.463 4.785 4.320 0.004 0.000 0.205 224 K C 1.270 177.919 176.600 0.081 0.000 1.168 224 K CA 0.626 56.953 56.287 0.066 0.000 1.043 224 K CB 0.685 33.227 32.500 0.070 0.000 0.967 224 K HN 0.417 nan 8.250 nan 0.000 0.585 225 G N 0.637 109.479 108.800 0.069 0.000 2.317 225 G HA2 -0.198 3.764 3.960 0.004 0.000 0.227 225 G HA3 -0.198 3.764 3.960 0.004 0.000 0.227 225 G C 0.198 175.148 174.900 0.082 0.000 1.042 225 G CA -0.096 45.046 45.100 0.070 0.000 0.623 225 G HN 0.867 nan 8.290 nan 0.000 0.509 226 A N -0.954 121.935 122.820 0.115 0.000 2.606 226 A HA 0.940 5.262 4.320 0.004 0.000 0.293 226 A C -0.154 177.495 177.584 0.109 0.000 1.082 226 A CA 0.837 52.956 52.037 0.137 0.000 0.685 226 A CB 1.073 20.181 19.000 0.180 0.000 1.284 226 A HN 1.891 nan 8.150 nan 0.000 0.408 227 T N -1.385 113.212 114.554 0.072 0.000 2.859 227 T HA 0.687 5.039 4.350 0.004 0.000 0.281 227 T C -0.038 174.681 174.700 0.032 0.000 1.005 227 T CA 0.405 62.468 62.100 -0.062 0.000 1.025 227 T CB 0.924 69.765 68.868 -0.045 0.000 0.977 227 T HN 1.689 nan 8.240 nan 0.000 0.458 228 Y N -0.495 119.735 120.300 -0.117 0.000 2.537 228 Y HA 0.267 4.819 4.550 0.004 0.000 0.302 228 Y C 1.290 177.129 175.900 -0.101 0.000 0.959 228 Y CA -0.733 57.273 58.100 -0.156 0.000 0.971 228 Y CB -0.373 37.935 38.460 -0.254 0.000 1.416 228 Y HN 0.500 nan 8.280 nan 0.000 0.585 229 Y N 2.339 122.541 120.300 -0.162 0.000 2.163 229 Y HA 0.096 4.648 4.550 0.003 0.000 0.288 229 Y C 2.659 178.551 175.900 -0.013 0.000 1.136 229 Y CA 1.698 59.782 58.100 -0.028 0.000 1.147 229 Y CB -0.946 37.453 38.460 -0.101 0.000 0.987 229 Y HN 0.340 nan 8.280 nan 0.000 0.509 230 G N -0.095 108.771 108.800 0.111 0.000 2.453 230 G HA2 -0.278 3.684 3.960 0.004 0.000 0.215 230 G HA3 -0.278 3.684 3.960 0.004 0.000 0.215 230 G C 1.727 176.654 174.900 0.044 0.000 1.201 230 G CA 1.144 46.282 45.100 0.062 0.000 0.784 230 G HN 0.356 nan 8.290 nan 0.000 0.545 231 I N 2.012 122.598 120.570 0.028 0.000 2.286 231 I HA 0.007 4.179 4.170 0.004 0.000 0.248 231 I C 2.730 178.856 176.117 0.015 0.000 1.115 231 I CA 1.506 62.807 61.300 0.003 0.000 1.392 231 I CB -0.794 37.200 38.000 -0.010 0.000 1.065 231 I HN 0.114 nan 8.210 nan 0.000 0.418 232 G N 0.092 108.928 108.800 0.059 0.000 2.476 232 G HA2 -0.318 3.645 3.960 0.004 0.000 0.218 232 G HA3 -0.318 3.645 3.960 0.004 0.000 0.218 232 G C 1.733 176.663 174.900 0.051 0.000 1.164 232 G CA 0.952 46.095 45.100 0.072 0.000 0.768 232 G HN 0.613 nan 8.290 nan 0.000 0.560 233 A N 0.601 123.457 122.820 0.060 0.000 1.929 233 A HA 0.240 4.563 4.320 0.004 0.000 0.216 233 A C 2.685 180.269 177.584 -0.000 0.000 1.176 233 A CA 1.933 53.988 52.037 0.031 0.000 0.628 233 A CB -0.890 18.131 19.000 0.036 0.000 0.816 233 A HN 0.537 nan 8.150 nan 0.000 0.444 234 G N -0.044 108.751 108.800 -0.008 0.000 2.402 234 G HA2 -0.139 3.823 3.960 0.004 0.000 0.216 234 G HA3 -0.139 3.823 3.960 0.004 0.000 0.216 234 G C 1.547 176.397 174.900 -0.083 0.000 1.162 234 G CA 0.998 46.073 45.100 -0.041 0.000 0.777 234 G HN 0.419 nan 8.290 nan 0.000 0.539 235 L N 0.740 121.923 121.223 -0.067 0.000 2.046 235 L HA -0.063 4.280 4.340 0.004 0.000 0.208 235 L C 3.409 180.231 176.870 -0.080 0.000 1.077 235 L CA 1.035 55.826 54.840 -0.080 0.000 0.747 235 L CB -0.390 41.635 42.059 -0.058 0.000 0.896 235 L HN 0.301 nan 8.230 nan 0.000 0.432 236 A N -0.057 122.732 122.820 -0.051 0.000 1.933 236 A HA -0.254 4.068 4.320 0.004 0.000 0.218 236 A C 2.344 179.890 177.584 -0.064 0.000 1.175 236 A CA 1.831 53.841 52.037 -0.045 0.000 0.628 236 A CB -0.459 18.530 19.000 -0.019 0.000 0.814 236 A HN 0.267 nan 8.150 nan 0.000 0.444 237 R N -0.009 120.444 120.500 -0.079 0.000 2.075 237 R HA 0.041 4.383 4.340 0.004 0.000 0.232 237 R C 1.901 178.073 176.300 -0.213 0.000 1.126 237 R CA 1.457 57.496 56.100 -0.102 0.000 0.963 237 R CB -0.708 29.547 30.300 -0.075 0.000 0.858 237 R HN 0.532 nan 8.270 nan 0.000 0.435 238 L N -0.565 120.489 121.223 -0.281 0.000 2.093 238 L HA -0.127 4.215 4.340 0.004 0.000 0.208 238 L C 2.235 178.995 176.870 -0.184 0.000 1.085 238 L CA 0.896 55.534 54.840 -0.337 0.000 0.755 238 L CB -0.488 41.396 42.059 -0.292 0.000 0.904 238 L HN 0.036 nan 8.230 nan 0.000 0.435 239 V N 0.027 119.866 119.914 -0.125 0.000 2.287 239 V HA -0.310 3.812 4.120 0.004 0.000 0.248 239 V C 2.737 178.794 176.094 -0.062 0.000 1.053 239 V CA 1.898 64.149 62.300 -0.081 0.000 1.027 239 V CB -0.675 31.108 31.823 -0.065 0.000 0.646 239 V HN 0.475 nan 8.190 nan 0.000 0.447 240 R N 0.238 120.701 120.500 -0.061 0.000 2.083 240 R HA -0.198 4.145 4.340 0.004 0.000 0.237 240 R C 2.328 178.615 176.300 -0.021 0.000 1.137 240 R CA 1.842 57.922 56.100 -0.035 0.000 0.951 240 R CB -0.511 29.774 30.300 -0.025 0.000 0.851 240 R HN 0.479 nan 8.270 nan 0.000 0.434 241 A N 1.035 123.835 122.820 -0.034 0.000 1.917 241 A HA -0.178 4.144 4.320 0.004 0.000 0.219 241 A C 2.172 179.758 177.584 0.005 0.000 1.182 241 A CA 1.661 53.706 52.037 0.013 0.000 0.633 241 A CB -0.488 18.522 19.000 0.016 0.000 0.819 241 A HN 0.384 nan 8.150 nan 0.000 0.448 242 I N -0.436 120.118 120.570 -0.026 0.000 2.163 242 I HA -0.218 3.954 4.170 0.004 0.000 0.240 242 I C 2.338 178.451 176.117 -0.007 0.000 1.081 242 I CA 0.999 62.289 61.300 -0.016 0.000 1.353 242 I CB -0.321 37.662 38.000 -0.030 0.000 1.054 242 I HN 0.265 nan 8.210 nan 0.000 0.407 243 L N 0.247 121.464 121.223 -0.011 0.000 2.127 243 L HA -0.188 4.155 4.340 0.004 0.000 0.211 243 L C 2.392 179.263 176.870 0.002 0.000 1.089 243 L CA 1.963 56.800 54.840 -0.004 0.000 0.757 243 L CB -1.016 41.039 42.059 -0.007 0.000 0.899 243 L HN 0.469 nan 8.230 nan 0.000 0.434 244 T N -5.501 109.056 114.554 0.005 0.000 3.086 244 T HA 0.039 4.392 4.350 0.004 0.000 0.250 244 T C 0.607 175.315 174.700 0.014 0.000 1.074 244 T CA 0.068 62.174 62.100 0.009 0.000 0.988 244 T CB -0.027 68.847 68.868 0.010 0.000 0.988 244 T HN 0.227 nan 8.240 nan 0.000 0.530 245 D N 1.581 121.991 120.400 0.016 0.000 2.697 245 D HA -0.195 4.447 4.640 0.004 0.000 0.235 245 D C 0.711 177.028 176.300 0.027 0.000 1.167 245 D CA 0.908 54.920 54.000 0.020 0.000 0.656 245 D CB -1.293 39.516 40.800 0.016 0.000 1.025 245 D HN 0.746 nan 8.370 nan 0.000 0.419 246 E N 0.917 121.141 120.200 0.041 0.000 2.107 246 E HA -0.164 4.189 4.350 0.004 0.000 0.191 246 E C 0.635 177.264 176.600 0.048 0.000 0.982 246 E CA 1.171 57.601 56.400 0.051 0.000 0.809 246 E CB 0.061 29.812 29.700 0.085 0.000 0.756 246 E HN 0.454 nan 8.360 nan 0.000 0.459 247 K N -0.276 120.160 120.400 0.059 0.000 3.117 247 K HA -0.143 4.179 4.320 0.004 0.000 0.269 247 K C -0.110 176.510 176.600 0.034 0.000 1.098 247 K CA 0.135 56.449 56.287 0.045 0.000 0.785 247 K CB -1.820 30.692 32.500 0.021 0.000 1.242 247 K HN 0.336 nan 8.250 nan 0.000 0.491 248 G N 0.016 108.865 108.800 0.082 0.000 2.507 248 G HA2 0.462 4.424 3.960 0.004 0.000 0.271 248 G HA3 0.462 4.424 3.960 0.004 0.000 0.271 248 G C -0.153 174.671 174.900 -0.126 0.000 1.189 248 G CA -0.616 44.461 45.100 -0.037 0.000 0.859 248 G HN 0.062 nan 8.290 nan 0.000 0.542 249 V N 1.738 121.435 119.914 -0.362 0.000 2.350 249 V HA 0.413 4.535 4.120 0.004 0.000 0.276 249 V C -0.933 174.905 176.094 -0.426 0.000 1.028 249 V CA -0.404 61.749 62.300 -0.244 0.000 0.860 249 V CB -0.075 31.661 31.823 -0.146 0.000 0.990 249 V HN 0.599 nan 8.190 nan 0.000 0.453 250 Y N 1.343 121.646 120.300 0.005 0.000 2.545 250 Y HA 0.515 5.071 4.550 0.011 0.000 0.348 250 Y C 0.726 176.617 175.900 -0.015 0.000 1.002 250 Y CA -1.130 56.975 58.100 0.008 0.000 1.039 250 Y CB 2.115 40.570 38.460 -0.008 0.000 1.271 250 Y HN 0.583 nan 8.280 nan 0.000 0.467 251 T N 0.534 115.176 114.554 0.147 0.000 2.997 251 T HA 0.561 4.913 4.350 0.004 0.000 0.311 251 T C -0.434 174.272 174.700 0.010 0.000 1.079 251 T CA -0.486 61.620 62.100 0.011 0.000 0.982 251 T CB -1.118 67.714 68.868 -0.060 0.000 1.032 251 T HN 0.605 nan 8.240 nan 0.000 0.581 252 V N 0.111 120.021 119.914 -0.008 0.000 3.074 252 V HA 0.861 4.983 4.120 0.004 0.000 0.314 252 V C 0.019 176.083 176.094 -0.049 0.000 1.117 252 V CA -1.150 61.132 62.300 -0.030 0.000 1.014 252 V CB 1.687 33.493 31.823 -0.028 0.000 1.057 252 V HN 0.680 nan 8.190 nan 0.000 0.438 253 S N 0.910 116.582 115.700 -0.046 0.000 2.554 253 S HA 0.894 5.366 4.470 0.004 0.000 0.278 253 S C -0.174 174.406 174.600 -0.032 0.000 1.242 253 S CA 0.394 58.570 58.200 -0.039 0.000 1.051 253 S CB 0.719 63.905 63.200 -0.024 0.000 0.986 253 S HN 2.142 nan 8.310 nan 0.000 0.502 254 A N 3.032 125.829 122.820 -0.037 0.000 2.586 254 A HA 0.581 4.904 4.320 0.004 0.000 0.291 254 A C -1.213 176.350 177.584 -0.035 0.000 1.062 254 A CA -0.835 51.183 52.037 -0.032 0.000 0.666 254 A CB 0.274 19.246 19.000 -0.045 0.000 1.281 254 A HN 0.880 nan 8.150 nan 0.000 0.421 255 F N 1.869 121.684 119.950 -0.226 0.000 2.578 255 F HA 0.445 4.975 4.527 0.005 0.000 0.381 255 F C 0.337 176.063 175.800 -0.124 0.000 1.069 255 F CA 1.135 58.994 58.000 -0.235 0.000 1.231 255 F CB 0.594 39.230 39.000 -0.606 0.000 1.086 255 F HN 0.401 nan 8.300 nan 0.000 0.564 256 T N 8.809 122.914 114.554 -0.749 0.000 2.815 256 T HA 0.245 4.597 4.350 0.004 0.000 0.289 256 T C -1.946 172.382 174.700 -0.619 0.000 1.000 256 T CA -1.085 60.743 62.100 -0.454 0.000 0.958 256 T CB 1.634 70.386 68.868 -0.193 0.000 0.944 256 T HN 0.332 nan 8.240 nan 0.000 0.442 257 P HA -0.046 nan 4.420 nan 0.000 0.215 257 P C 0.357 177.577 177.300 -0.133 0.000 1.153 257 P CA 1.105 64.094 63.100 -0.186 0.000 0.853 257 P CB 0.415 32.121 31.700 0.009 0.000 0.788 258 E N -0.763 119.370 120.200 -0.111 0.000 2.321 258 E HA 0.414 4.766 4.350 0.004 0.000 0.281 258 E C -2.066 174.488 176.600 -0.076 0.000 0.910 258 E CA -0.789 55.551 56.400 -0.100 0.000 0.770 258 E CB 2.358 31.991 29.700 -0.111 0.000 1.225 258 E HN -0.208 nan 8.360 nan 0.000 0.417 259 V N 2.850 122.742 119.914 -0.036 0.000 2.711 259 V HA 0.600 4.722 4.120 0.004 0.000 0.304 259 V C -0.046 176.050 176.094 0.004 0.000 1.097 259 V CA 0.572 62.891 62.300 0.031 0.000 0.906 259 V CB 1.206 33.088 31.823 0.098 0.000 1.015 259 V HN 1.097 nan 8.190 nan 0.000 0.427 260 A N 4.563 127.387 122.820 0.006 0.000 2.799 260 A HA 0.061 4.383 4.320 0.004 0.000 0.287 260 A C 2.127 179.702 177.584 -0.015 0.000 1.484 260 A CA 2.092 54.129 52.037 -0.000 0.000 0.813 260 A CB -1.802 17.205 19.000 0.011 0.000 1.009 260 A HN 3.020 nan 8.150 nan 0.000 0.545 261 G N -4.044 104.738 108.800 -0.031 0.000 2.199 261 G HA2 -0.031 3.931 3.960 0.004 0.000 0.254 261 G HA3 -0.031 3.931 3.960 0.004 0.000 0.254 261 G C 0.380 175.262 174.900 -0.030 0.000 0.982 261 G CA 0.466 45.547 45.100 -0.032 0.000 0.632 261 G HN 1.807 nan 8.290 nan 0.000 0.529 262 V N 2.193 122.090 119.914 -0.029 0.000 2.509 262 V HA 0.623 4.746 4.120 0.004 0.000 0.284 262 V C 0.871 176.942 176.094 -0.039 0.000 1.047 262 V CA -0.591 61.692 62.300 -0.029 0.000 0.952 262 V CB 1.663 33.472 31.823 -0.023 0.000 0.988 262 V HN 0.315 nan 8.190 nan 0.000 0.469 263 L N 3.547 124.753 121.223 -0.028 0.000 2.322 263 L HA 0.501 4.843 4.340 0.004 0.000 0.279 263 L C 0.473 177.327 176.870 -0.027 0.000 1.036 263 L CA -0.569 54.255 54.840 -0.027 0.000 0.807 263 L CB 0.975 43.039 42.059 0.008 0.000 1.226 263 L HN 0.743 nan 8.230 nan 0.000 0.433 264 E N 0.720 120.856 120.200 -0.106 0.000 2.291 264 E HA -0.184 4.168 4.350 0.004 0.000 0.181 264 E C -0.925 175.616 176.600 -0.098 0.000 1.480 264 E CA 0.116 56.431 56.400 -0.141 0.000 0.674 264 E CB -0.578 29.301 29.700 0.299 0.000 1.108 264 E HN 0.302 nan 8.360 nan 0.000 0.357 265 V N 0.605 120.335 119.914 -0.307 0.000 2.888 265 V HA 0.428 4.550 4.120 0.004 0.000 0.309 265 V C -0.673 175.331 176.094 -0.151 0.000 1.114 265 V CA -0.466 61.774 62.300 -0.099 0.000 0.940 265 V CB 2.625 34.424 31.823 -0.040 0.000 1.021 265 V HN 0.247 nan 8.190 nan 0.000 0.426 266 S N 6.619 122.317 115.700 -0.003 0.000 2.438 266 S HA 0.834 5.306 4.470 0.004 0.000 0.293 266 S C -0.656 173.936 174.600 -0.013 0.000 1.141 266 S CA -0.429 57.769 58.200 -0.002 0.000 1.080 266 S CB 0.818 64.065 63.200 0.079 0.000 0.978 266 S HN 0.963 nan 8.310 nan 0.000 0.479 267 L N 0.169 121.368 121.223 -0.040 0.000 2.765 267 L HA 0.718 5.060 4.340 0.004 0.000 0.263 267 L C -0.510 176.326 176.870 -0.057 0.000 1.068 267 L CA -0.848 53.971 54.840 -0.034 0.000 0.903 267 L CB 0.842 42.882 42.059 -0.032 0.000 1.512 267 L HN 0.288 nan 8.230 nan 0.000 0.404 268 S N 0.916 116.581 115.700 -0.058 0.000 2.523 268 S HA 0.855 5.327 4.470 0.004 0.000 0.275 268 S C -0.348 174.171 174.600 -0.136 0.000 1.281 268 S CA -0.324 57.824 58.200 -0.086 0.000 1.050 268 S CB 0.027 63.184 63.200 -0.071 0.000 0.937 268 S HN 0.498 nan 8.310 nan 0.000 0.492 269 L N 3.391 124.514 121.223 -0.166 0.000 2.359 269 L HA 0.516 4.858 4.340 0.004 0.000 0.256 269 L C -2.654 174.089 176.870 -0.212 0.000 1.026 269 L CA -2.902 51.797 54.840 -0.235 0.000 0.828 269 L CB 2.221 44.100 42.059 -0.300 0.000 1.406 269 L HN 0.327 nan 8.230 nan 0.000 0.413 270 P HA 0.223 nan 4.420 nan 0.000 0.267 270 P C -1.332 175.908 177.300 -0.101 0.000 1.209 270 P CA 0.029 63.063 63.100 -0.110 0.000 0.763 270 P CB 0.433 32.122 31.700 -0.020 0.000 0.816 271 R N 2.656 123.132 120.500 -0.041 0.000 2.771 271 R HA 0.547 4.889 4.340 0.004 0.000 0.274 271 R C -0.688 175.625 176.300 0.022 0.000 0.987 271 R CA -1.134 54.947 56.100 -0.032 0.000 0.908 271 R CB 1.479 31.757 30.300 -0.036 0.000 1.213 271 R HN 0.300 nan 8.270 nan 0.000 0.468 272 I N 2.643 123.221 120.570 0.012 0.000 2.352 272 I HA 0.147 4.319 4.170 0.004 0.000 0.290 272 I C -0.573 175.580 176.117 0.061 0.000 1.036 272 I CA -0.182 61.138 61.300 0.034 0.000 1.336 272 I CB 0.798 38.805 38.000 0.013 0.000 1.407 272 I HN 0.262 nan 8.210 nan 0.000 0.497 273 L N 7.178 128.471 121.223 0.116 0.000 2.313 273 L HA 0.922 5.264 4.340 0.004 0.000 0.283 273 L C 0.109 177.026 176.870 0.079 0.000 1.013 273 L CA 0.397 55.297 54.840 0.101 0.000 0.816 273 L CB 0.973 43.114 42.059 0.136 0.000 1.236 273 L HN 0.670 nan 8.230 nan 0.000 0.419 274 G N 2.310 111.134 108.800 0.041 0.000 2.947 274 G HA2 0.518 4.480 3.960 0.004 0.000 0.293 274 G HA3 0.518 4.480 3.960 0.004 0.000 0.293 274 G C 0.150 175.060 174.900 0.016 0.000 1.243 274 G CA -0.031 45.088 45.100 0.031 0.000 0.802 274 G HN 0.750 nan 8.290 nan 0.000 0.560 275 A N -1.006 121.823 122.820 0.015 0.000 2.019 275 A HA 0.261 4.583 4.320 0.004 0.000 0.219 275 A C 2.006 179.596 177.584 0.009 0.000 1.164 275 A CA 2.348 54.391 52.037 0.010 0.000 0.644 275 A CB -0.508 18.499 19.000 0.012 0.000 0.805 275 A HN 1.533 nan 8.150 nan 0.000 0.449 276 G N -2.126 106.681 108.800 0.012 0.000 3.502 276 G HA2 0.495 4.457 3.960 0.004 0.000 0.267 276 G HA3 0.495 4.457 3.960 0.004 0.000 0.267 276 G C 0.837 175.745 174.900 0.013 0.000 1.090 276 G CA 0.557 45.665 45.100 0.013 0.000 0.795 276 G HN 1.486 nan 8.290 nan 0.000 0.535 277 G N -0.325 108.480 108.800 0.008 0.000 2.503 277 G HA2 -0.175 3.788 3.960 0.004 0.000 0.235 277 G HA3 -0.175 3.788 3.960 0.004 0.000 0.235 277 G C -0.026 174.880 174.900 0.010 0.000 1.179 277 G CA -0.277 44.826 45.100 0.005 0.000 0.944 277 G HN 0.791 nan 8.290 nan 0.000 0.580 278 V N 1.970 121.888 119.914 0.007 0.000 2.450 278 V HA 0.405 4.528 4.120 0.004 0.000 0.281 278 V C 1.662 177.764 176.094 0.013 0.000 1.019 278 V CA 1.434 63.739 62.300 0.008 0.000 1.062 278 V CB 0.571 32.391 31.823 -0.005 0.000 0.979 278 V HN 1.780 nan 8.190 nan 0.000 0.477 279 A N 4.069 126.899 122.820 0.017 0.000 2.147 279 A HA 0.631 4.953 4.320 0.004 0.000 0.211 279 A C 1.045 178.639 177.584 0.016 0.000 1.160 279 A CA 0.773 52.821 52.037 0.018 0.000 0.781 279 A CB 0.187 19.199 19.000 0.020 0.000 0.842 279 A HN 1.138 nan 8.150 nan 0.000 0.475 280 G N -2.197 106.608 108.800 0.008 0.000 2.616 280 G HA2 0.483 4.446 3.960 0.004 0.000 0.294 280 G HA3 0.483 4.446 3.960 0.004 0.000 0.294 280 G C -1.263 173.620 174.900 -0.029 0.000 1.489 280 G CA -0.199 44.903 45.100 0.003 0.000 0.836 280 G HN 0.032 nan 8.290 nan 0.000 0.527 281 T N 0.340 114.864 114.554 -0.049 0.000 2.861 281 T HA 0.623 4.975 4.350 0.004 0.000 0.287 281 T C -0.296 174.261 174.700 -0.239 0.000 1.003 281 T CA -0.419 61.575 62.100 -0.176 0.000 0.977 281 T CB 1.841 70.565 68.868 -0.241 0.000 0.996 281 T HN 0.522 nan 8.240 nan 0.000 0.448 282 V N 3.324 123.054 119.914 -0.307 0.000 2.483 282 V HA 0.415 4.537 4.120 0.004 0.000 0.295 282 V C -1.164 174.667 176.094 -0.439 0.000 1.035 282 V CA -0.844 61.320 62.300 -0.227 0.000 0.896 282 V CB 1.094 32.869 31.823 -0.080 0.000 0.986 282 V HN 0.855 nan 8.190 nan 0.000 0.447 283 Y N 4.958 125.255 120.300 -0.006 0.000 2.854 283 Y HA 0.422 4.967 4.550 -0.009 0.000 0.330 283 Y C -1.688 174.216 175.900 0.008 0.000 1.037 283 Y CA -2.465 55.629 58.100 -0.010 0.000 1.263 283 Y CB 0.277 38.727 38.460 -0.015 0.000 1.120 283 Y HN 0.515 nan 8.280 nan 0.000 0.532 284 P HA 0.106 nan 4.420 nan 0.000 0.271 284 P C -0.420 176.941 177.300 0.101 0.000 1.218 284 P CA -0.263 62.898 63.100 0.102 0.000 0.780 284 P CB 1.145 32.924 31.700 0.132 0.000 0.901 285 S N 1.836 117.589 115.700 0.088 0.000 2.430 285 S HA 0.231 4.703 4.470 0.004 0.000 0.282 285 S C 0.618 175.266 174.600 0.080 0.000 1.186 285 S CA -0.432 57.813 58.200 0.074 0.000 1.060 285 S CB -0.396 62.838 63.200 0.058 0.000 0.966 285 S HN 0.262 nan 8.310 nan 0.000 0.501 286 L N 2.264 123.533 121.223 0.077 0.000 2.400 286 L HA 0.462 4.804 4.340 0.004 0.000 0.264 286 L C 1.091 178.006 176.870 0.075 0.000 1.061 286 L CA -0.870 54.022 54.840 0.086 0.000 0.799 286 L CB 0.755 42.862 42.059 0.080 0.000 1.240 286 L HN 0.652 nan 8.230 nan 0.000 0.461 287 S N -0.042 115.709 115.700 0.085 0.000 2.580 287 S HA 0.123 4.596 4.470 0.004 0.000 0.266 287 S C -1.917 172.716 174.600 0.056 0.000 1.354 287 S CA -0.855 57.388 58.200 0.071 0.000 1.008 287 S CB 0.659 63.909 63.200 0.084 0.000 0.898 287 S HN 0.404 nan 8.310 nan 0.000 0.555 288 P HA -0.120 nan 4.420 nan 0.000 0.216 288 P C 1.423 178.744 177.300 0.034 0.000 1.153 288 P CA 1.453 64.573 63.100 0.033 0.000 0.858 288 P CB 0.023 31.738 31.700 0.025 0.000 0.789 289 E N -0.162 120.061 120.200 0.038 0.000 2.106 289 E HA -0.197 4.155 4.350 0.004 0.000 0.192 289 E C 1.760 178.389 176.600 0.048 0.000 0.984 289 E CA 0.987 57.409 56.400 0.037 0.000 0.806 289 E CB -0.138 29.583 29.700 0.035 0.000 0.750 289 E HN 0.270 nan 8.360 nan 0.000 0.458 290 E N 0.094 120.334 120.200 0.066 0.000 2.072 290 E HA -0.212 4.140 4.350 0.004 0.000 0.191 290 E C 2.144 178.775 176.600 0.051 0.000 0.985 290 E CA 1.100 57.544 56.400 0.073 0.000 0.801 290 E CB -0.094 29.668 29.700 0.103 0.000 0.750 290 E HN 0.065 nan 8.360 nan 0.000 0.452 291 R N 1.353 121.881 120.500 0.047 0.000 2.105 291 R HA -0.142 4.200 4.340 0.004 0.000 0.239 291 R C 1.989 178.304 176.300 0.025 0.000 1.135 291 R CA 1.731 57.853 56.100 0.036 0.000 0.967 291 R CB -0.428 29.893 30.300 0.035 0.000 0.861 291 R HN 0.144 nan 8.270 nan 0.000 0.442 292 A N 0.365 123.199 122.820 0.023 0.000 1.929 292 A HA 0.115 4.437 4.320 0.004 0.000 0.216 292 A C 2.431 180.023 177.584 0.014 0.000 1.176 292 A CA 1.287 53.334 52.037 0.015 0.000 0.628 292 A CB -0.945 18.064 19.000 0.014 0.000 0.816 292 A HN 0.529 nan 8.150 nan 0.000 0.444 293 A N -0.317 122.515 122.820 0.019 0.000 1.908 293 A HA -0.095 4.227 4.320 0.004 0.000 0.218 293 A C 2.106 179.696 177.584 0.010 0.000 1.181 293 A CA 1.810 53.857 52.037 0.017 0.000 0.627 293 A CB -0.628 18.387 19.000 0.026 0.000 0.818 293 A HN 0.640 nan 8.150 nan 0.000 0.445 294 L N -0.202 121.028 121.223 0.011 0.000 2.083 294 L HA -0.101 4.242 4.340 0.004 0.000 0.209 294 L C 2.421 179.293 176.870 0.002 0.000 1.083 294 L CA 2.256 57.099 54.840 0.004 0.000 0.752 294 L CB -0.629 41.434 42.059 0.007 0.000 0.899 294 L HN 0.485 nan 8.230 nan 0.000 0.433 295 R N -0.689 119.814 120.500 0.005 0.000 2.073 295 R HA -0.144 4.198 4.340 0.004 0.000 0.234 295 R C 2.417 178.716 176.300 -0.002 0.000 1.134 295 R CA 1.528 57.628 56.100 0.001 0.000 0.952 295 R CB -0.155 30.145 30.300 0.000 0.000 0.850 295 R HN 0.336 nan 8.270 nan 0.000 0.433 296 R N -0.392 120.108 120.500 0.000 0.000 2.096 296 R HA -0.099 4.243 4.340 0.004 0.000 0.235 296 R C 2.538 178.838 176.300 0.000 0.000 1.127 296 R CA 1.588 57.688 56.100 -0.000 0.000 0.968 296 R CB -0.352 29.948 30.300 0.001 0.000 0.861 296 R HN 0.185 nan 8.270 nan 0.000 0.440 297 S N 0.428 116.128 115.700 -0.000 0.000 2.355 297 S HA -0.107 4.365 4.470 0.004 0.000 0.222 297 S C 2.073 176.673 174.600 -0.000 0.000 1.031 297 S CA 1.159 59.358 58.200 -0.001 0.000 0.993 297 S CB -0.103 63.094 63.200 -0.006 0.000 0.859 297 S HN 0.438 nan 8.310 nan 0.000 0.453 298 A N 1.065 123.883 122.820 -0.003 0.000 1.933 298 A HA -0.099 4.224 4.320 0.004 0.000 0.218 298 A C 1.959 179.544 177.584 0.001 0.000 1.175 298 A CA 1.699 53.734 52.037 -0.004 0.000 0.628 298 A CB -0.736 18.258 19.000 -0.010 0.000 0.814 298 A HN 0.708 nan 8.150 nan 0.000 0.444 299 E N -0.274 119.925 120.200 -0.001 0.000 2.051 299 E HA -0.170 4.182 4.350 0.004 0.000 0.192 299 E C 1.902 178.507 176.600 0.008 0.000 0.991 299 E CA 1.163 57.562 56.400 -0.002 0.000 0.799 299 E CB -0.255 29.440 29.700 -0.008 0.000 0.748 299 E HN 0.527 nan 8.360 nan 0.000 0.449 300 I N 1.108 121.684 120.570 0.011 0.000 2.163 300 I HA -0.285 3.888 4.170 0.004 0.000 0.243 300 I C 2.443 178.580 176.117 0.032 0.000 1.085 300 I CA 1.459 62.770 61.300 0.019 0.000 1.347 300 I CB -1.039 36.970 38.000 0.014 0.000 1.044 300 I HN 0.189 nan 8.210 nan 0.000 0.408 301 L N 0.257 121.499 121.223 0.031 0.000 2.046 301 L HA -0.222 4.121 4.340 0.004 0.000 0.208 301 L C 2.632 179.546 176.870 0.073 0.000 1.077 301 L CA 1.392 56.258 54.840 0.044 0.000 0.747 301 L CB -0.643 41.436 42.059 0.033 0.000 0.896 301 L HN 0.229 nan 8.230 nan 0.000 0.432 302 K N 0.015 120.455 120.400 0.066 0.000 2.097 302 K HA -0.217 4.106 4.320 0.004 0.000 0.206 302 K C 2.128 178.808 176.600 0.134 0.000 1.049 302 K CA 1.280 57.624 56.287 0.096 0.000 0.933 302 K CB 0.036 32.567 32.500 0.052 0.000 0.717 302 K HN 0.221 nan 8.250 nan 0.000 0.442 303 E N 0.101 120.355 120.200 0.090 0.000 2.031 303 E HA -0.190 4.162 4.350 0.004 0.000 0.193 303 E C 1.904 178.606 176.600 0.169 0.000 0.994 303 E CA 1.265 57.731 56.400 0.111 0.000 0.800 303 E CB -0.126 29.608 29.700 0.056 0.000 0.752 303 E HN 0.430 nan 8.360 nan 0.000 0.447 304 A N 1.270 124.163 122.820 0.122 0.000 1.902 304 A HA -0.129 4.193 4.320 0.004 0.000 0.217 304 A C 2.390 180.063 177.584 0.148 0.000 1.181 304 A CA 2.102 54.206 52.037 0.113 0.000 0.623 304 A CB -0.615 18.428 19.000 0.072 0.000 0.818 304 A HN 0.324 nan 8.150 nan 0.000 0.443 305 A N -1.221 121.703 122.820 0.174 0.000 1.877 305 A HA -0.079 4.243 4.320 0.004 0.000 0.216 305 A C 2.067 179.815 177.584 0.273 0.000 1.186 305 A CA 1.615 53.789 52.037 0.230 0.000 0.620 305 A CB -0.770 18.374 19.000 0.240 0.000 0.822 305 A HN 0.714 nan 8.150 nan 0.000 0.443 306 F N 1.055 121.077 119.950 0.120 0.000 2.216 306 F HA -0.074 4.455 4.527 0.003 0.000 0.300 306 F C 2.395 178.233 175.800 0.062 0.000 1.085 306 F CA 1.067 59.119 58.000 0.087 0.000 1.326 306 F CB -0.213 38.824 39.000 0.062 0.000 1.027 306 F HN 0.242 nan 8.300 nan 0.000 0.497 307 A N -0.256 122.646 122.820 0.136 0.000 2.019 307 A HA -0.093 4.229 4.320 0.004 0.000 0.219 307 A C 1.733 179.284 177.584 -0.055 0.000 1.164 307 A CA 1.507 53.567 52.037 0.037 0.000 0.644 307 A CB -0.767 18.293 19.000 0.100 0.000 0.805 307 A HN 0.381 nan 8.150 nan 0.000 0.449 308 L N -1.519 119.707 121.223 0.004 0.000 2.607 308 L HA 0.324 4.667 4.340 0.004 0.000 0.228 308 L C 1.611 178.350 176.870 -0.218 0.000 1.123 308 L CA 1.027 55.875 54.840 0.013 0.000 0.890 308 L CB -0.080 42.143 42.059 0.275 0.000 1.103 308 L HN 0.551 nan 8.230 nan 0.000 0.468 309 G N -1.780 106.822 108.800 -0.329 0.000 2.141 309 G HA2 -0.282 3.681 3.960 0.004 0.000 0.231 309 G HA3 -0.282 3.681 3.960 0.004 0.000 0.231 309 G C 0.234 174.842 174.900 -0.486 0.000 0.984 309 G CA -0.170 44.637 45.100 -0.488 0.000 0.660 309 G HN 0.163 nan 8.290 nan 0.000 0.525 310 F N 0.000 119.917 119.950 -0.055 0.000 2.286 310 F HA 0.000 4.529 4.527 0.004 0.000 0.279 310 F CA 0.000 58.018 58.000 0.031 0.000 1.383 310 F CB 0.000 39.029 39.000 0.048 0.000 1.145 310 F HN 0.000 nan 8.300 nan 0.000 0.574