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 1w31_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHTAEFLETE PTEISSVLAG GYNHPLLRQW QSERQLTKNM LIFPLFISDN DATA SEQUENCE PDDFTEIDSL PNINRIGVNR LKDYLKPLVA KGLRSVILFG VPLIPGTKDP DATA SEQUENCE VGTAADDPAG PVIQGIKFIR EYFPELYIIC DVCLCEYTSH GHCGVLYDDG DATA SEQUENCE TINRERSVSR LAAVAVNYAK AGAHCVAPSD MIDGRIRDIK RGLINANLAH DATA SEQUENCE KTFVLSYAAK FSGNLYGPFR DAACSAPSNG DRKCYQLPPA GRGLARRALE DATA SEQUENCE RDMSEGADGI IVKPSTFYLD IMRDASEICK DLPICAYHVS GEYAMLHAAA DATA SEQUENCE EKGVVDLKTI AFESHQGFLR AGARLIITYL APEFLDWLDE 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 0.000 176.340 176.300 0.067 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 H N 3.019 122.090 119.070 0.001 0.000 3.091 2 H HA 0.385 4.946 4.556 0.009 0.000 0.289 2 H C -0.587 174.742 175.328 0.002 0.000 0.995 2 H CA 1.552 57.599 56.048 -0.001 0.000 1.461 2 H CB 0.585 30.343 29.762 -0.007 0.000 1.510 2 H HN 0.565 nan 8.280 nan 0.000 0.546 3 T N 2.169 116.454 114.554 -0.449 0.000 2.908 3 T HA 0.703 5.059 4.350 0.010 0.000 0.290 3 T C -0.036 174.405 174.700 -0.433 0.000 1.034 3 T CA -0.696 61.192 62.100 -0.352 0.000 1.010 3 T CB 1.414 70.207 68.868 -0.126 0.000 1.068 3 T HN 0.842 nan 8.240 nan 0.000 0.481 4 A N 1.633 124.301 122.820 -0.254 0.000 2.548 4 A HA 0.366 4.692 4.320 0.010 0.000 0.247 4 A C 0.392 177.893 177.584 -0.138 0.000 1.067 4 A CA -0.234 51.679 52.037 -0.206 0.000 0.757 4 A CB -0.473 18.487 19.000 -0.067 0.000 0.996 4 A HN 0.935 nan 8.150 nan 0.000 0.504 5 E N 2.064 122.121 120.200 -0.239 0.000 2.175 5 E HA 0.572 4.928 4.350 0.010 0.000 0.278 5 E C -1.704 174.707 176.600 -0.317 0.000 0.969 5 E CA -0.421 55.898 56.400 -0.136 0.000 0.796 5 E CB 0.650 30.306 29.700 -0.074 0.000 1.104 5 E HN 0.482 nan 8.360 nan 0.000 0.395 6 F N 4.386 124.328 119.950 -0.013 0.000 2.460 6 F HA 0.328 4.860 4.527 0.009 0.000 0.341 6 F C -0.030 175.768 175.800 -0.003 0.000 1.130 6 F CA -0.740 57.256 58.000 -0.008 0.000 0.962 6 F CB 1.084 40.078 39.000 -0.011 0.000 1.171 6 F HN 0.308 nan 8.300 nan 0.000 0.436 7 L N 2.178 123.475 121.223 0.123 0.000 2.464 7 L HA 0.197 4.543 4.340 0.010 0.000 0.264 7 L C 0.622 177.546 176.870 0.090 0.000 1.199 7 L CA -0.364 54.524 54.840 0.080 0.000 0.818 7 L CB 0.674 42.757 42.059 0.041 0.000 1.102 7 L HN 0.600 nan 8.230 nan 0.000 0.473 8 E N 1.272 121.508 120.200 0.059 0.000 2.220 8 E HA 0.072 4.428 4.350 0.010 0.000 0.272 8 E C -0.511 176.113 176.600 0.040 0.000 1.099 8 E CA -0.294 56.133 56.400 0.046 0.000 0.907 8 E CB 0.650 30.369 29.700 0.032 0.000 1.022 8 E HN 0.569 nan 8.360 nan 0.000 0.428 9 T N 1.117 115.695 114.554 0.040 0.000 2.943 9 T HA 0.379 4.735 4.350 0.010 0.000 0.284 9 T C 0.182 174.895 174.700 0.023 0.000 1.015 9 T CA -0.987 61.133 62.100 0.034 0.000 1.042 9 T CB 1.629 70.521 68.868 0.040 0.000 1.055 9 T HN 0.329 nan 8.240 nan 0.000 0.500 10 E N 1.219 121.431 120.200 0.020 0.000 2.280 10 E HA 0.433 4.788 4.350 0.010 0.000 0.261 10 E C -2.267 174.341 176.600 0.013 0.000 1.088 10 E CA -1.986 54.423 56.400 0.015 0.000 0.915 10 E CB 0.119 29.828 29.700 0.014 0.000 1.141 10 E HN 0.512 nan 8.360 nan 0.000 0.433 11 P HA 0.006 nan 4.420 nan 0.000 0.266 11 P C -0.894 176.412 177.300 0.010 0.000 1.195 11 P CA 0.071 63.176 63.100 0.009 0.000 0.768 11 P CB 0.290 31.994 31.700 0.007 0.000 0.838 12 T N 3.154 117.714 114.554 0.010 0.000 2.908 12 T HA 0.035 4.390 4.350 0.010 0.000 0.301 12 T C 0.293 174.999 174.700 0.012 0.000 1.019 12 T CA -0.022 62.085 62.100 0.012 0.000 1.152 12 T CB 0.024 68.898 68.868 0.010 0.000 0.966 12 T HN 0.324 nan 8.240 nan 0.000 0.540 13 E N 2.921 123.129 120.200 0.014 0.000 2.259 13 E HA 0.178 4.533 4.350 0.010 0.000 0.281 13 E C 1.166 177.775 176.600 0.015 0.000 1.027 13 E CA -0.300 56.108 56.400 0.014 0.000 0.838 13 E CB 1.428 31.137 29.700 0.015 0.000 1.066 13 E HN 0.574 nan 8.360 nan 0.000 0.401 14 I N 1.793 122.372 120.570 0.014 0.000 2.248 14 I HA -0.343 3.833 4.170 0.010 0.000 0.248 14 I C 2.378 178.507 176.117 0.021 0.000 1.107 14 I CA 1.583 62.893 61.300 0.016 0.000 1.373 14 I CB -0.267 37.742 38.000 0.015 0.000 1.055 14 I HN 0.441 nan 8.210 nan 0.000 0.418 15 S N -0.850 114.862 115.700 0.020 0.000 2.500 15 S HA -0.110 4.366 4.470 0.010 0.000 0.239 15 S C 1.882 176.498 174.600 0.027 0.000 0.989 15 S CA 1.325 59.539 58.200 0.023 0.000 0.951 15 S CB -0.313 62.899 63.200 0.020 0.000 0.759 15 S HN 0.343 nan 8.310 nan 0.000 0.523 16 S N 0.637 116.353 115.700 0.026 0.000 2.458 16 S HA 0.211 4.686 4.470 0.010 0.000 0.223 16 S C 0.508 175.130 174.600 0.037 0.000 1.019 16 S CA 0.065 58.283 58.200 0.030 0.000 0.937 16 S CB -0.015 63.200 63.200 0.025 0.000 0.788 16 S HN 0.433 nan 8.310 nan 0.000 0.511 17 V N 3.573 123.506 119.914 0.033 0.000 2.397 17 V HA 0.204 4.330 4.120 0.010 0.000 0.262 17 V C 0.566 176.690 176.094 0.050 0.000 1.047 17 V CA 0.360 62.680 62.300 0.033 0.000 1.003 17 V CB 0.133 31.967 31.823 0.018 0.000 1.037 17 V HN 0.384 nan 8.190 nan 0.000 0.480 18 L N 3.453 124.723 121.223 0.078 0.000 2.749 18 L HA 0.253 4.599 4.340 0.010 0.000 0.242 18 L C 2.408 179.368 176.870 0.151 0.000 1.103 18 L CA 0.647 55.570 54.840 0.139 0.000 0.906 18 L CB -0.242 41.930 42.059 0.188 0.000 1.228 18 L HN 0.637 nan 8.230 nan 0.000 0.517 19 A N 1.138 123.960 122.820 0.004 0.000 2.032 19 A HA -0.166 4.159 4.320 0.010 0.000 0.221 19 A C 2.247 179.640 177.584 -0.319 0.000 1.165 19 A CA 1.870 53.714 52.037 -0.322 0.000 0.645 19 A CB -1.064 17.794 19.000 -0.238 0.000 0.807 19 A HN 0.433 nan 8.150 nan 0.000 0.453 20 G N -1.115 107.619 108.800 -0.109 0.000 2.535 20 G HA2 0.131 4.096 3.960 0.010 0.000 0.218 20 G HA3 0.131 4.096 3.960 0.010 0.000 0.218 20 G C 1.156 176.044 174.900 -0.019 0.000 1.122 20 G CA 1.022 46.082 45.100 -0.067 0.000 0.769 20 G HN 0.736 nan 8.290 nan 0.000 0.549 21 G N -0.560 108.267 108.800 0.044 0.000 2.986 21 G HA2 0.287 4.253 3.960 0.010 0.000 0.213 21 G HA3 0.287 4.253 3.960 0.010 0.000 0.213 21 G C 0.517 175.564 174.900 0.245 0.000 1.156 21 G CA 0.457 45.658 45.100 0.168 0.000 0.763 21 G HN 0.680 nan 8.290 nan 0.000 0.547 22 Y N -0.943 119.374 120.300 0.029 0.000 2.779 22 Y HA 0.310 4.866 4.550 0.010 0.000 0.271 22 Y C 0.569 176.469 175.900 -0.000 0.000 0.940 22 Y CA -1.187 56.922 58.100 0.014 0.000 1.112 22 Y CB -0.821 37.649 38.460 0.016 0.000 1.200 22 Y HN 0.076 nan 8.280 nan 0.000 0.643 23 N N -1.435 117.173 118.700 -0.154 0.000 2.299 23 N HA 0.038 4.784 4.740 0.010 0.000 0.187 23 N C 0.096 175.588 175.510 -0.030 0.000 1.099 23 N CA 0.181 53.142 53.050 -0.149 0.000 0.867 23 N CB 0.197 38.591 38.487 -0.154 0.000 0.974 23 N HN 0.548 nan 8.380 nan 0.000 0.477 24 H N -0.328 118.672 119.070 -0.117 0.000 2.679 24 H HA 0.275 4.837 4.556 0.009 0.000 0.367 24 H C -2.038 173.216 175.328 -0.125 0.000 1.162 24 H CA -1.956 54.014 56.048 -0.131 0.000 1.181 24 H CB 2.553 32.205 29.762 -0.183 0.000 1.693 24 H HN -0.250 nan 8.280 nan 0.000 0.538 25 P HA -0.175 nan 4.420 nan 0.000 0.216 25 P C 1.687 178.896 177.300 -0.152 0.000 1.153 25 P CA 0.786 63.675 63.100 -0.352 0.000 0.858 25 P CB 0.249 31.670 31.700 -0.465 0.000 0.789 26 L N -0.865 120.375 121.223 0.030 0.000 2.083 26 L HA -0.121 4.225 4.340 0.010 0.000 0.209 26 L C 2.105 178.793 176.870 -0.304 0.000 1.083 26 L CA 1.676 56.467 54.840 -0.081 0.000 0.752 26 L CB -1.395 40.567 42.059 -0.161 0.000 0.899 26 L HN -0.110 nan 8.230 nan 0.000 0.433 27 L N -0.900 120.181 121.223 -0.237 0.000 2.191 27 L HA -0.178 4.167 4.340 0.010 0.000 0.212 27 L C 2.614 179.509 176.870 0.042 0.000 1.103 27 L CA 0.563 55.303 54.840 -0.166 0.000 0.769 27 L CB -0.682 41.351 42.059 -0.043 0.000 0.908 27 L HN 0.250 nan 8.230 nan 0.000 0.438 28 R N 0.202 120.717 120.500 0.024 0.000 2.120 28 R HA -0.122 4.224 4.340 0.010 0.000 0.234 28 R C 2.164 178.511 176.300 0.078 0.000 1.123 28 R CA 0.970 57.100 56.100 0.051 0.000 0.975 28 R CB -0.592 29.713 30.300 0.008 0.000 0.866 28 R HN 0.537 nan 8.270 nan 0.000 0.446 29 Q N -1.135 118.718 119.800 0.088 0.000 2.096 29 Q HA -0.089 4.257 4.340 0.010 0.000 0.197 29 Q C 1.999 178.170 176.000 0.285 0.000 0.964 29 Q CA 0.768 56.665 55.803 0.156 0.000 0.838 29 Q CB -0.307 28.525 28.738 0.156 0.000 0.906 29 Q HN 0.323 nan 8.270 nan 0.000 0.444 30 W N 2.208 123.538 121.300 0.050 0.000 2.374 30 W HA -0.081 4.585 4.660 0.010 0.000 0.288 30 W C 1.953 178.495 176.519 0.039 0.000 1.218 30 W CA 0.678 58.048 57.345 0.043 0.000 1.245 30 W CB -0.378 29.110 29.460 0.047 0.000 1.126 30 W HN 0.225 nan 8.180 nan 0.000 0.545 31 Q N 0.004 119.968 119.800 0.273 0.000 2.472 31 Q HA -0.005 4.341 4.340 0.010 0.000 0.208 31 Q C 0.881 176.942 176.000 0.101 0.000 0.958 31 Q CA 0.667 56.566 55.803 0.161 0.000 0.932 31 Q CB -0.468 28.345 28.738 0.124 0.000 1.007 31 Q HN 0.236 nan 8.270 nan 0.000 0.508 32 S N -0.130 115.636 115.700 0.110 0.000 2.489 32 S HA 0.198 4.674 4.470 0.010 0.000 0.277 32 S C 0.757 175.395 174.600 0.063 0.000 1.230 32 S CA -0.570 57.675 58.200 0.076 0.000 1.053 32 S CB 1.480 64.728 63.200 0.080 0.000 0.955 32 S HN 0.088 nan 8.310 nan 0.000 0.488 33 E N 1.670 121.897 120.200 0.045 0.000 2.338 33 E HA -0.058 4.298 4.350 0.010 0.000 0.197 33 E C 0.823 177.442 176.600 0.032 0.000 1.007 33 E CA 0.577 56.997 56.400 0.034 0.000 0.849 33 E CB 0.106 29.823 29.700 0.027 0.000 0.774 33 E HN 0.758 nan 8.360 nan 0.000 0.506 34 R N 0.449 120.973 120.500 0.040 0.000 2.536 34 R HA 0.148 4.493 4.340 0.010 0.000 0.269 34 R C -1.565 174.764 176.300 0.048 0.000 1.113 34 R CA -0.460 55.662 56.100 0.037 0.000 0.948 34 R CB 1.153 31.470 30.300 0.028 0.000 1.237 34 R HN -0.170 nan 8.270 nan 0.000 0.441 35 Q N 2.840 122.671 119.800 0.050 0.000 2.230 35 Q HA 0.291 4.637 4.340 0.010 0.000 0.253 35 Q C -0.679 175.353 176.000 0.054 0.000 0.919 35 Q CA -1.146 54.696 55.803 0.066 0.000 0.908 35 Q CB 1.982 30.766 28.738 0.078 0.000 1.245 35 Q HN 0.451 nan 8.270 nan 0.000 0.437 36 L N 2.812 124.078 121.223 0.071 0.000 2.418 36 L HA 0.182 4.528 4.340 0.010 0.000 0.274 36 L C -0.273 176.630 176.870 0.055 0.000 1.135 36 L CA 0.874 55.742 54.840 0.045 0.000 0.870 36 L CB 0.344 42.439 42.059 0.061 0.000 1.154 36 L HN 0.780 nan 8.230 nan 0.000 0.462 37 T N 0.641 115.204 114.554 0.015 0.000 2.916 37 T HA 0.443 4.799 4.350 0.010 0.000 0.292 37 T C 0.917 175.613 174.700 -0.006 0.000 1.064 37 T CA -0.816 61.297 62.100 0.021 0.000 1.011 37 T CB 1.393 70.268 68.868 0.012 0.000 1.152 37 T HN 0.560 nan 8.240 nan 0.000 0.510 38 K N 0.803 121.208 120.400 0.008 0.000 2.063 38 K HA -0.105 4.220 4.320 0.010 0.000 0.208 38 K C 2.006 178.585 176.600 -0.036 0.000 1.048 38 K CA 1.976 58.258 56.287 -0.007 0.000 0.928 38 K CB -0.279 32.224 32.500 0.006 0.000 0.713 38 K HN 0.813 nan 8.250 nan 0.000 0.442 39 N N 0.016 118.692 118.700 -0.040 0.000 2.575 39 N HA -0.110 4.636 4.740 0.010 0.000 0.192 39 N C 1.238 176.696 175.510 -0.086 0.000 1.200 39 N CA 0.291 53.303 53.050 -0.064 0.000 0.897 39 N CB 0.031 38.477 38.487 -0.067 0.000 0.990 39 N HN 0.204 nan 8.380 nan 0.000 0.449 40 M N 0.429 119.982 119.600 -0.079 0.000 2.465 40 M HA 0.223 4.709 4.480 0.010 0.000 0.249 40 M C -0.013 176.225 176.300 -0.104 0.000 1.130 40 M CA 0.111 55.355 55.300 -0.094 0.000 1.067 40 M CB 0.444 32.997 32.600 -0.079 0.000 1.394 40 M HN 0.116 nan 8.290 nan 0.000 0.483 41 L N 1.136 122.303 121.223 -0.093 0.000 2.350 41 L HA 0.422 4.768 4.340 0.010 0.000 0.275 41 L C -0.544 176.288 176.870 -0.064 0.000 1.099 41 L CA -0.287 54.503 54.840 -0.083 0.000 0.808 41 L CB 0.875 42.892 42.059 -0.070 0.000 1.149 41 L HN 0.072 nan 8.230 nan 0.000 0.442 42 I N 2.914 123.445 120.570 -0.066 0.000 2.439 42 I HA 0.237 4.413 4.170 0.010 0.000 0.283 42 I C -0.745 175.376 176.117 0.006 0.000 1.023 42 I CA -0.321 60.949 61.300 -0.051 0.000 1.100 42 I CB 1.651 39.578 38.000 -0.121 0.000 1.238 42 I HN 0.340 nan 8.210 nan 0.000 0.445 43 F N 9.198 129.076 119.950 -0.119 0.000 2.420 43 F HA 0.536 5.069 4.527 0.009 0.000 0.352 43 F C -2.362 173.385 175.800 -0.087 0.000 1.108 43 F CA -2.979 54.962 58.000 -0.099 0.000 1.162 43 F CB 0.800 39.772 39.000 -0.047 0.000 1.118 43 F HN 0.207 nan 8.300 nan 0.000 0.510 44 P HA 0.330 nan 4.420 nan 0.000 0.278 44 P C -1.063 175.863 177.300 -0.624 0.000 1.238 44 P CA -0.162 62.696 63.100 -0.403 0.000 0.794 44 P CB 0.914 32.450 31.700 -0.272 0.000 0.955 45 L N 3.185 124.146 121.223 -0.436 0.000 2.409 45 L HA 0.455 4.801 4.340 0.010 0.000 0.272 45 L C -0.789 175.839 176.870 -0.403 0.000 0.980 45 L CA -0.563 54.054 54.840 -0.372 0.000 0.826 45 L CB 1.325 43.264 42.059 -0.200 0.000 1.268 45 L HN 0.302 nan 8.230 nan 0.000 0.407 46 F N 4.314 124.231 119.950 -0.055 0.000 2.293 46 F HA 0.378 4.911 4.527 0.010 0.000 0.370 46 F C 0.358 176.085 175.800 -0.123 0.000 1.090 46 F CA -0.642 57.325 58.000 -0.055 0.000 1.133 46 F CB 0.745 39.654 39.000 -0.153 0.000 1.360 46 F HN 0.157 nan 8.300 nan 0.000 0.489 47 I N 1.998 122.583 120.570 0.024 0.000 2.371 47 I HA 0.156 4.332 4.170 0.010 0.000 0.290 47 I C 0.547 176.655 176.117 -0.014 0.000 1.028 47 I CA -0.001 61.280 61.300 -0.033 0.000 1.345 47 I CB 1.066 39.038 38.000 -0.046 0.000 1.407 47 I HN 0.416 nan 8.210 nan 0.000 0.501 48 S N 3.744 119.416 115.700 -0.048 0.000 2.654 48 S HA 0.250 4.726 4.470 0.010 0.000 0.283 48 S C 0.789 175.374 174.600 -0.025 0.000 1.180 48 S CA -0.666 57.510 58.200 -0.041 0.000 1.021 48 S CB 1.099 64.261 63.200 -0.063 0.000 1.018 48 S HN 0.661 nan 8.310 nan 0.000 0.532 49 D N 1.474 121.867 120.400 -0.012 0.000 2.352 49 D HA 0.003 4.649 4.640 0.010 0.000 0.232 49 D C 0.084 176.381 176.300 -0.005 0.000 1.055 49 D CA 0.165 54.166 54.000 0.002 0.000 0.891 49 D CB -0.542 40.268 40.800 0.017 0.000 0.897 49 D HN 0.314 nan 8.370 nan 0.000 0.529 50 N N 0.871 119.561 118.700 -0.017 0.000 2.546 50 N HA 0.197 4.943 4.740 0.010 0.000 0.238 50 N C -2.003 173.496 175.510 -0.018 0.000 0.984 50 N CA -2.325 50.717 53.050 -0.014 0.000 0.935 50 N CB 1.805 40.282 38.487 -0.016 0.000 1.122 50 N HN -0.268 nan 8.380 nan 0.000 0.510 51 P HA -0.136 nan 4.420 nan 0.000 0.218 51 P C -0.084 177.209 177.300 -0.010 0.000 1.150 51 P CA 1.413 64.504 63.100 -0.015 0.000 0.841 51 P CB 0.314 32.016 31.700 0.003 0.000 0.784 52 D N -1.790 118.613 120.400 0.004 0.000 2.340 52 D HA 0.025 4.671 4.640 0.010 0.000 0.217 52 D C 0.369 176.693 176.300 0.040 0.000 1.081 52 D CA 0.051 54.064 54.000 0.021 0.000 0.842 52 D CB -0.125 40.686 40.800 0.019 0.000 0.934 52 D HN 0.171 nan 8.370 nan 0.000 0.511 53 D N 0.183 120.593 120.400 0.017 0.000 2.390 53 D HA 0.012 4.658 4.640 0.010 0.000 0.236 53 D C -0.375 175.974 176.300 0.081 0.000 1.189 53 D CA 0.449 54.461 54.000 0.019 0.000 0.887 53 D CB 0.521 41.299 40.800 -0.036 0.000 1.198 53 D HN 0.042 nan 8.370 nan 0.000 0.444 54 F N 0.490 120.391 119.950 -0.082 0.000 2.948 54 F HA -0.015 4.518 4.527 0.010 0.000 0.461 54 F C -0.823 174.930 175.800 -0.079 0.000 0.977 54 F CA -0.286 57.656 58.000 -0.097 0.000 1.138 54 F CB -0.313 38.640 39.000 -0.080 0.000 2.748 54 F HN 0.095 nan 8.300 nan 0.000 0.460 55 T N 1.092 115.666 114.554 0.035 0.000 2.889 55 T HA 0.315 4.671 4.350 0.010 0.000 0.291 55 T C -0.151 174.529 174.700 -0.033 0.000 0.995 55 T CA -0.554 61.561 62.100 0.025 0.000 1.092 55 T CB 1.488 70.332 68.868 -0.040 0.000 0.954 55 T HN 0.296 nan 8.240 nan 0.000 0.506 56 E N 1.902 122.109 120.200 0.012 0.000 2.229 56 E HA 0.294 4.650 4.350 0.010 0.000 0.283 56 E C -0.526 176.022 176.600 -0.087 0.000 1.030 56 E CA -0.563 55.826 56.400 -0.017 0.000 0.836 56 E CB 0.765 30.486 29.700 0.035 0.000 1.068 56 E HN 0.442 nan 8.360 nan 0.000 0.401 57 I N 3.984 124.469 120.570 -0.142 0.000 2.471 57 I HA -0.087 4.088 4.170 0.010 0.000 0.286 57 I C 1.127 177.160 176.117 -0.140 0.000 1.079 57 I CA 0.169 61.352 61.300 -0.195 0.000 1.398 57 I CB 0.396 38.205 38.000 -0.320 0.000 1.403 57 I HN 0.493 nan 8.210 nan 0.000 0.530 58 D N 2.996 123.320 120.400 -0.128 0.000 2.327 58 D HA -0.227 4.419 4.640 0.010 0.000 0.205 58 D C 2.010 178.255 176.300 -0.091 0.000 1.036 58 D CA 2.320 56.263 54.000 -0.095 0.000 0.897 58 D CB -0.508 40.237 40.800 -0.092 0.000 1.117 58 D HN 0.654 nan 8.370 nan 0.000 0.471 59 S N -0.681 114.960 115.700 -0.098 0.000 2.584 59 S HA -0.065 4.411 4.470 0.010 0.000 0.240 59 S C 0.797 175.350 174.600 -0.079 0.000 0.975 59 S CA 0.090 58.243 58.200 -0.079 0.000 0.949 59 S CB -0.023 63.134 63.200 -0.072 0.000 0.761 59 S HN 0.111 nan 8.310 nan 0.000 0.536 60 L N 2.731 123.888 121.223 -0.111 0.000 2.384 60 L HA 0.546 4.892 4.340 0.010 0.000 0.261 60 L C -2.899 173.954 176.870 -0.028 0.000 1.024 60 L CA -2.635 52.153 54.840 -0.086 0.000 0.899 60 L CB 1.124 43.035 42.059 -0.247 0.000 1.243 60 L HN -0.153 nan 8.230 nan 0.000 0.449 61 P HA 0.211 nan 4.420 nan 0.000 0.267 61 P C -0.082 177.256 177.300 0.063 0.000 1.209 61 P CA 0.389 63.429 63.100 -0.100 0.000 0.763 61 P CB 0.388 31.826 31.700 -0.438 0.000 0.816 62 N N 0.286 119.026 118.700 0.067 0.000 2.909 62 N HA -0.137 4.609 4.740 0.010 0.000 0.242 62 N C -0.413 175.233 175.510 0.227 0.000 0.975 62 N CA 1.002 54.150 53.050 0.164 0.000 0.921 62 N CB -1.221 37.390 38.487 0.206 0.000 1.112 62 N HN 0.348 nan 8.380 nan 0.000 0.581 63 I N 1.214 121.872 120.570 0.145 0.000 2.441 63 I HA 0.359 4.534 4.170 0.010 0.000 0.295 63 I C 0.330 176.422 176.117 -0.041 0.000 0.994 63 I CA -0.338 61.028 61.300 0.110 0.000 1.144 63 I CB 1.725 39.741 38.000 0.027 0.000 1.314 63 I HN -0.031 nan 8.210 nan 0.000 0.445 64 N N 3.454 122.077 118.700 -0.128 0.000 2.469 64 N HA 0.546 5.292 4.740 0.010 0.000 0.286 64 N C -0.667 174.641 175.510 -0.338 0.000 1.275 64 N CA -0.970 51.903 53.050 -0.296 0.000 0.790 64 N CB 1.568 39.728 38.487 -0.545 0.000 1.446 64 N HN 0.425 nan 8.380 nan 0.000 0.501 65 R N 1.233 121.533 120.500 -0.334 0.000 2.230 65 R HA 0.451 4.797 4.340 0.010 0.000 0.337 65 R C -1.270 174.836 176.300 -0.324 0.000 1.063 65 R CA -0.339 55.611 56.100 -0.250 0.000 0.935 65 R CB -0.308 29.872 30.300 -0.199 0.000 1.121 65 R HN 0.476 nan 8.270 nan 0.000 0.486 66 I N 2.675 123.030 120.570 -0.358 0.000 2.577 66 I HA 0.474 4.650 4.170 0.010 0.000 0.305 66 I C 0.941 176.938 176.117 -0.200 0.000 0.986 66 I CA -0.483 60.592 61.300 -0.375 0.000 1.189 66 I CB 1.986 39.652 38.000 -0.556 0.000 1.355 66 I HN 0.636 nan 8.210 nan 0.000 0.476 67 G N 2.555 111.271 108.800 -0.139 0.000 2.434 67 G HA2 0.488 4.453 3.960 0.010 0.000 0.330 67 G HA3 0.488 4.453 3.960 0.010 0.000 0.330 67 G C 0.804 175.619 174.900 -0.142 0.000 1.155 67 G CA -0.610 44.430 45.100 -0.100 0.000 0.917 67 G HN 0.460 nan 8.290 nan 0.000 0.493 68 V N 1.334 121.155 119.914 -0.155 0.000 2.317 68 V HA -0.248 3.878 4.120 0.010 0.000 0.251 68 V C 2.455 178.383 176.094 -0.276 0.000 1.065 68 V CA 1.986 64.121 62.300 -0.275 0.000 1.049 68 V CB -0.423 31.314 31.823 -0.144 0.000 0.651 68 V HN 0.669 nan 8.190 nan 0.000 0.450 69 N N 0.142 118.780 118.700 -0.103 0.000 2.573 69 N HA -0.091 4.655 4.740 0.010 0.000 0.187 69 N C 1.610 177.110 175.510 -0.018 0.000 1.107 69 N CA 0.797 53.826 53.050 -0.035 0.000 0.918 69 N CB -0.181 38.310 38.487 0.006 0.000 0.966 69 N HN 0.480 nan 8.380 nan 0.000 0.448 70 R N -0.280 120.201 120.500 -0.031 0.000 2.373 70 R HA 0.279 4.624 4.340 0.010 0.000 0.221 70 R C 1.959 178.306 176.300 0.078 0.000 0.893 70 R CA -0.250 55.897 56.100 0.078 0.000 1.049 70 R CB -0.118 30.308 30.300 0.209 0.000 1.119 70 R HN 0.204 nan 8.270 nan 0.000 0.535 71 L N 1.295 122.454 121.223 -0.107 0.000 1.971 71 L HA -0.235 4.111 4.340 0.010 0.000 0.215 71 L C 2.687 179.682 176.870 0.208 0.000 1.072 71 L CA 1.775 56.560 54.840 -0.091 0.000 0.758 71 L CB -0.445 41.266 42.059 -0.581 0.000 0.889 71 L HN 0.151 nan 8.230 nan 0.000 0.433 72 K N -0.070 120.512 120.400 0.303 0.000 2.034 72 K HA -0.274 4.052 4.320 0.010 0.000 0.214 72 K C 1.598 178.430 176.600 0.386 0.000 1.051 72 K CA 2.331 58.942 56.287 0.539 0.000 0.931 72 K CB -0.159 32.529 32.500 0.313 0.000 0.715 72 K HN 0.310 nan 8.250 nan 0.000 0.446 73 D N -0.999 119.557 120.400 0.260 0.000 2.312 73 D HA -0.115 4.531 4.640 0.010 0.000 0.211 73 D C 1.440 177.902 176.300 0.270 0.000 0.964 73 D CA 0.648 54.781 54.000 0.221 0.000 0.877 73 D CB -0.025 40.872 40.800 0.162 0.000 0.924 73 D HN 0.331 nan 8.370 nan 0.000 0.515 74 Y N 0.474 120.881 120.300 0.179 0.000 2.347 74 Y HA 0.121 4.676 4.550 0.009 0.000 0.294 74 Y C 1.910 177.880 175.900 0.118 0.000 1.117 74 Y CA 0.804 59.010 58.100 0.178 0.000 1.184 74 Y CB 0.056 38.631 38.460 0.191 0.000 1.047 74 Y HN -0.135 nan 8.280 nan 0.000 0.546 75 L N -0.300 120.999 121.223 0.127 0.000 2.249 75 L HA -0.048 4.298 4.340 0.010 0.000 0.207 75 L C 2.308 179.095 176.870 -0.139 0.000 1.090 75 L CA 0.811 55.571 54.840 -0.135 0.000 0.802 75 L CB -0.393 41.424 42.059 -0.404 0.000 0.947 75 L HN 0.046 nan 8.230 nan 0.000 0.453 76 K N 0.894 121.372 120.400 0.130 0.000 2.052 76 K HA -0.197 4.129 4.320 0.010 0.000 0.215 76 K C -0.548 176.097 176.600 0.076 0.000 1.053 76 K CA 2.094 58.512 56.287 0.219 0.000 0.934 76 K CB -0.859 31.796 32.500 0.258 0.000 0.717 76 K HN 0.173 nan 8.250 nan 0.000 0.450 77 P HA -0.146 nan 4.420 nan 0.000 0.216 77 P C 1.338 178.592 177.300 -0.077 0.000 1.153 77 P CA 1.335 64.419 63.100 -0.026 0.000 0.844 77 P CB -0.049 31.625 31.700 -0.044 0.000 0.787 78 L N -0.699 120.438 121.223 -0.143 0.000 2.017 78 L HA -0.126 4.219 4.340 0.010 0.000 0.208 78 L C 2.667 179.463 176.870 -0.124 0.000 1.073 78 L CA 1.345 56.076 54.840 -0.181 0.000 0.745 78 L CB -1.216 40.691 42.059 -0.253 0.000 0.894 78 L HN -0.164 nan 8.230 nan 0.000 0.432 79 V N 0.238 120.084 119.914 -0.112 0.000 2.407 79 V HA -0.266 3.860 4.120 0.010 0.000 0.248 79 V C 2.717 178.808 176.094 -0.005 0.000 1.055 79 V CA 1.762 64.025 62.300 -0.062 0.000 1.049 79 V CB -0.797 30.994 31.823 -0.054 0.000 0.662 79 V HN 0.484 nan 8.190 nan 0.000 0.455 80 A N -0.755 122.071 122.820 0.011 0.000 2.067 80 A HA -0.177 4.149 4.320 0.010 0.000 0.219 80 A C 2.210 179.794 177.584 -0.000 0.000 1.158 80 A CA 1.456 53.506 52.037 0.023 0.000 0.661 80 A CB -0.357 18.663 19.000 0.033 0.000 0.801 80 A HN 0.532 nan 8.150 nan 0.000 0.452 81 K N -1.757 118.627 120.400 -0.027 0.000 2.459 81 K HA 0.174 4.500 4.320 0.010 0.000 0.193 81 K C 1.001 177.584 176.600 -0.029 0.000 1.030 81 K CA 0.549 56.814 56.287 -0.037 0.000 1.026 81 K CB 0.050 32.505 32.500 -0.074 0.000 0.809 81 K HN 0.621 nan 8.250 nan 0.000 0.504 82 G N 0.934 109.718 108.800 -0.026 0.000 2.205 82 G HA2 -0.181 3.785 3.960 0.010 0.000 0.180 82 G HA3 -0.181 3.785 3.960 0.010 0.000 0.180 82 G C -0.350 174.531 174.900 -0.031 0.000 1.004 82 G CA -0.609 44.480 45.100 -0.019 0.000 0.670 82 G HN 0.110 nan 8.290 nan 0.000 0.496 83 L N 1.499 122.691 121.223 -0.051 0.000 2.499 83 L HA 0.520 4.866 4.340 0.010 0.000 0.273 83 L C 1.492 178.344 176.870 -0.029 0.000 1.195 83 L CA 0.520 55.328 54.840 -0.053 0.000 0.882 83 L CB 0.398 42.410 42.059 -0.078 0.000 1.133 83 L HN 0.229 nan 8.230 nan 0.000 0.483 84 R N 1.993 122.480 120.500 -0.022 0.000 2.469 84 R HA 0.290 4.635 4.340 0.010 0.000 0.250 84 R C -0.017 176.296 176.300 0.023 0.000 0.909 84 R CA 0.130 56.224 56.100 -0.010 0.000 1.050 84 R CB 0.437 30.714 30.300 -0.039 0.000 1.256 84 R HN 0.626 nan 8.270 nan 0.000 0.550 85 S N 0.364 116.080 115.700 0.026 0.000 2.550 85 S HA 0.583 5.058 4.470 0.010 0.000 0.270 85 S C -1.272 173.356 174.600 0.046 0.000 1.145 85 S CA -0.572 57.670 58.200 0.071 0.000 0.852 85 S CB 1.879 65.130 63.200 0.084 0.000 1.119 85 S HN 0.021 nan 8.310 nan 0.000 0.465 86 V N 1.531 121.462 119.914 0.029 0.000 3.049 86 V HA 0.768 4.894 4.120 0.010 0.000 0.309 86 V C -0.934 175.112 176.094 -0.081 0.000 1.148 86 V CA -0.877 61.415 62.300 -0.013 0.000 0.990 86 V CB 1.692 33.511 31.823 -0.007 0.000 1.039 86 V HN 0.968 nan 8.190 nan 0.000 0.430 87 I N 3.513 124.000 120.570 -0.138 0.000 2.411 87 I HA 0.494 4.669 4.170 0.010 0.000 0.284 87 I C -0.841 175.081 176.117 -0.325 0.000 1.012 87 I CA -0.776 60.389 61.300 -0.225 0.000 1.119 87 I CB 1.054 38.931 38.000 -0.206 0.000 1.261 87 I HN 0.675 nan 8.210 nan 0.000 0.448 88 L N 7.639 128.640 121.223 -0.369 0.000 2.331 88 L HA 0.351 4.697 4.340 0.010 0.000 0.278 88 L C -1.085 175.476 176.870 -0.515 0.000 1.106 88 L CA -0.047 54.586 54.840 -0.345 0.000 0.824 88 L CB 0.584 42.484 42.059 -0.266 0.000 1.142 88 L HN 0.521 nan 8.230 nan 0.000 0.443 89 F N 0.736 120.581 119.950 -0.176 0.000 2.499 89 F HA 0.446 4.978 4.527 0.009 0.000 0.333 89 F C 0.815 176.612 175.800 -0.004 0.000 1.138 89 F CA -0.632 57.334 58.000 -0.057 0.000 0.945 89 F CB 1.895 40.828 39.000 -0.113 0.000 1.181 89 F HN 0.432 nan 8.300 nan 0.000 0.435 90 G N 1.746 110.681 108.800 0.224 0.000 2.390 90 G HA2 0.498 4.464 3.960 0.010 0.000 0.270 90 G HA3 0.498 4.464 3.960 0.010 0.000 0.270 90 G C -0.940 173.982 174.900 0.036 0.000 1.211 90 G CA -0.399 44.801 45.100 0.167 0.000 0.842 90 G HN 0.473 nan 8.290 nan 0.000 0.519 91 V N 4.522 124.442 119.914 0.009 0.000 2.383 91 V HA 0.234 4.360 4.120 0.010 0.000 0.261 91 V C -2.244 173.813 176.094 -0.060 0.000 0.987 91 V CA -1.393 60.865 62.300 -0.069 0.000 0.853 91 V CB 1.330 33.118 31.823 -0.058 0.000 1.095 91 V HN 0.664 nan 8.190 nan 0.000 0.461 92 P HA 0.271 nan 4.420 nan 0.000 0.276 92 P C 0.484 177.758 177.300 -0.043 0.000 1.264 92 P CA 0.154 63.248 63.100 -0.011 0.000 0.769 92 P CB 1.284 33.016 31.700 0.052 0.000 0.840 93 L N 2.655 123.857 121.223 -0.034 0.000 2.556 93 L HA 0.209 4.555 4.340 0.010 0.000 0.226 93 L C 1.144 177.997 176.870 -0.027 0.000 1.089 93 L CA -0.237 54.577 54.840 -0.042 0.000 0.864 93 L CB -0.228 41.803 42.059 -0.047 0.000 1.067 93 L HN 0.232 nan 8.230 nan 0.000 0.477 94 I N 1.831 122.394 120.570 -0.012 0.000 2.683 94 I HA 0.005 4.180 4.170 0.010 0.000 0.286 94 I C -1.857 174.256 176.117 -0.007 0.000 1.175 94 I CA -1.157 60.139 61.300 -0.006 0.000 1.429 94 I CB 0.055 38.057 38.000 0.004 0.000 1.371 94 I HN -0.182 nan 8.210 nan 0.000 0.569 95 P HA 0.123 nan 4.420 nan 0.000 0.269 95 P C 0.674 177.972 177.300 -0.004 0.000 1.209 95 P CA 0.255 63.349 63.100 -0.010 0.000 0.776 95 P CB 0.654 32.348 31.700 -0.011 0.000 0.876 96 G N 1.421 110.218 108.800 -0.005 0.000 2.155 96 G HA2 -0.295 3.671 3.960 0.010 0.000 0.257 96 G HA3 -0.295 3.671 3.960 0.010 0.000 0.257 96 G C 1.044 175.947 174.900 0.005 0.000 0.983 96 G CA 0.754 45.853 45.100 -0.001 0.000 0.676 96 G HN 0.511 nan 8.290 nan 0.000 0.528 97 T N 0.142 114.702 114.554 0.009 0.000 2.976 97 T HA 0.139 4.495 4.350 0.010 0.000 0.257 97 T C 1.391 176.113 174.700 0.036 0.000 1.051 97 T CA 1.201 63.317 62.100 0.027 0.000 1.141 97 T CB 0.046 68.938 68.868 0.039 0.000 0.881 97 T HN 0.516 nan 8.240 nan 0.000 0.461 98 K N 2.410 122.820 120.400 0.017 0.000 2.154 98 K HA 0.429 4.755 4.320 0.010 0.000 0.264 98 K C -0.602 175.992 176.600 -0.009 0.000 1.008 98 K CA -0.442 55.850 56.287 0.009 0.000 0.937 98 K CB 0.867 33.349 32.500 -0.031 0.000 1.002 98 K HN 0.310 nan 8.250 nan 0.000 0.469 99 D N -0.064 120.324 120.400 -0.021 0.000 2.768 99 D HA 0.177 4.822 4.640 0.010 0.000 0.327 99 D C -2.601 173.672 176.300 -0.046 0.000 1.302 99 D CA -1.448 52.538 54.000 -0.023 0.000 0.897 99 D CB 0.530 41.328 40.800 -0.004 0.000 1.420 99 D HN 0.078 nan 8.370 nan 0.000 0.494 100 P HA 0.067 nan 4.420 nan 0.000 0.229 100 P C 0.973 178.316 177.300 0.073 0.000 1.160 100 P CA 0.789 63.925 63.100 0.060 0.000 0.777 100 P CB 0.134 31.884 31.700 0.083 0.000 0.814 101 V N -5.773 114.155 119.914 0.024 0.000 3.070 101 V HA 0.616 4.741 4.120 0.010 0.000 0.345 101 V C 1.023 177.114 176.094 -0.005 0.000 1.403 101 V CA -0.076 62.233 62.300 0.014 0.000 1.155 101 V CB -0.654 31.166 31.823 -0.005 0.000 1.140 101 V HN 0.174 nan 8.190 nan 0.000 0.505 102 G N 1.319 110.121 108.800 0.003 0.000 2.390 102 G HA2 -0.322 3.644 3.960 0.010 0.000 0.299 102 G HA3 -0.322 3.644 3.960 0.010 0.000 0.299 102 G C 0.608 175.480 174.900 -0.048 0.000 1.002 102 G CA 1.098 46.212 45.100 0.024 0.000 0.979 102 G HN 0.583 nan 8.290 nan 0.000 0.513 103 T N 0.354 114.887 114.554 -0.035 0.000 2.699 103 T HA -0.067 4.289 4.350 0.010 0.000 0.268 103 T C 2.763 177.411 174.700 -0.087 0.000 1.036 103 T CA 2.220 64.286 62.100 -0.057 0.000 1.147 103 T CB -0.222 68.628 68.868 -0.029 0.000 0.862 103 T HN 1.188 nan 8.240 nan 0.000 0.446 104 A N 1.050 123.841 122.820 -0.048 0.000 2.172 104 A HA 0.275 4.601 4.320 0.010 0.000 0.216 104 A C 2.559 179.969 177.584 -0.291 0.000 1.154 104 A CA 1.485 53.497 52.037 -0.042 0.000 0.701 104 A CB -0.872 18.204 19.000 0.127 0.000 0.789 104 A HN 0.504 nan 8.150 nan 0.000 0.465 105 A N 1.383 123.831 122.820 -0.619 0.000 1.884 105 A HA -0.219 4.107 4.320 0.010 0.000 0.219 105 A C 1.383 178.659 177.584 -0.512 0.000 1.197 105 A CA 1.942 53.305 52.037 -1.123 0.000 0.637 105 A CB -0.579 17.983 19.000 -0.730 0.000 0.827 105 A HN 0.623 nan 8.150 nan 0.000 0.450 106 D N -0.679 119.537 120.400 -0.306 0.000 2.525 106 D HA 0.207 4.853 4.640 0.010 0.000 0.229 106 D C -0.346 175.918 176.300 -0.060 0.000 1.202 106 D CA -0.313 53.595 54.000 -0.154 0.000 0.828 106 D CB -0.447 40.212 40.800 -0.235 0.000 1.008 106 D HN 0.258 nan 8.370 nan 0.000 0.493 107 D N 1.393 121.758 120.400 -0.059 0.000 2.412 107 D HA 0.034 4.680 4.640 0.010 0.000 0.257 107 D C -1.379 174.931 176.300 0.017 0.000 1.217 107 D CA -1.820 52.171 54.000 -0.016 0.000 0.897 107 D CB 1.488 42.288 40.800 -0.000 0.000 1.132 107 D HN -0.079 nan 8.370 nan 0.000 0.493 108 P HA -0.094 nan 4.420 nan 0.000 0.221 108 P C 0.503 177.820 177.300 0.029 0.000 1.145 108 P CA 1.186 64.300 63.100 0.024 0.000 0.795 108 P CB 0.217 31.925 31.700 0.013 0.000 0.775 109 A N -1.012 121.824 122.820 0.027 0.000 2.275 109 A HA 0.371 4.697 4.320 0.010 0.000 0.212 109 A C 1.356 178.964 177.584 0.040 0.000 1.201 109 A CA 0.278 52.334 52.037 0.031 0.000 0.843 109 A CB -0.872 18.144 19.000 0.026 0.000 0.873 109 A HN 0.245 nan 8.150 nan 0.000 0.492 110 G N -0.029 108.800 108.800 0.048 0.000 2.634 110 G HA2 0.387 4.353 3.960 0.010 0.000 0.255 110 G HA3 0.387 4.353 3.960 0.010 0.000 0.255 110 G C -1.128 173.809 174.900 0.062 0.000 1.205 110 G CA -0.716 44.427 45.100 0.071 0.000 0.884 110 G HN 0.095 nan 8.290 nan 0.000 0.549 111 P HA -0.115 nan 4.420 nan 0.000 0.215 111 P C 2.135 179.442 177.300 0.012 0.000 1.157 111 P CA 0.706 63.830 63.100 0.039 0.000 0.868 111 P CB -0.045 31.683 31.700 0.047 0.000 0.788 112 V N 0.538 120.461 119.914 0.015 0.000 2.219 112 V HA -0.256 3.870 4.120 0.010 0.000 0.248 112 V C 2.618 178.634 176.094 -0.129 0.000 1.053 112 V CA 1.937 64.171 62.300 -0.109 0.000 1.009 112 V CB -1.250 30.436 31.823 -0.228 0.000 0.636 112 V HN -0.004 nan 8.190 nan 0.000 0.445 113 I N -0.484 120.047 120.570 -0.066 0.000 2.335 113 I HA -0.248 3.928 4.170 0.010 0.000 0.251 113 I C 2.689 178.811 176.117 0.007 0.000 1.129 113 I CA 1.148 62.433 61.300 -0.025 0.000 1.402 113 I CB -0.414 37.612 38.000 0.044 0.000 1.069 113 I HN 0.376 nan 8.210 nan 0.000 0.424 114 Q N 0.537 120.353 119.800 0.026 0.000 2.119 114 Q HA -0.101 4.245 4.340 0.010 0.000 0.201 114 Q C 2.338 178.396 176.000 0.097 0.000 0.972 114 Q CA 1.713 57.552 55.803 0.060 0.000 0.847 114 Q CB -0.641 28.127 28.738 0.051 0.000 0.903 114 Q HN 0.578 nan 8.270 nan 0.000 0.433 115 G N 0.419 109.247 108.800 0.047 0.000 2.408 115 G HA2 -0.171 3.795 3.960 0.010 0.000 0.217 115 G HA3 -0.171 3.795 3.960 0.010 0.000 0.217 115 G C 1.591 176.572 174.900 0.134 0.000 1.150 115 G CA 0.393 45.536 45.100 0.072 0.000 0.776 115 G HN 0.297 nan 8.290 nan 0.000 0.542 116 I N 0.562 121.152 120.570 0.033 0.000 2.142 116 I HA -0.172 4.004 4.170 0.010 0.000 0.240 116 I C 2.757 178.910 176.117 0.060 0.000 1.078 116 I CA 1.204 62.507 61.300 0.005 0.000 1.343 116 I CB -0.098 37.853 38.000 -0.083 0.000 1.046 116 I HN 0.058 nan 8.210 nan 0.000 0.405 117 K N 0.289 120.730 120.400 0.068 0.000 2.103 117 K HA -0.218 4.108 4.320 0.010 0.000 0.207 117 K C 2.164 178.834 176.600 0.116 0.000 1.048 117 K CA 1.665 57.991 56.287 0.065 0.000 0.930 117 K CB -0.554 31.983 32.500 0.062 0.000 0.716 117 K HN 0.288 nan 8.250 nan 0.000 0.444 118 F N 1.883 121.885 119.950 0.087 0.000 2.113 118 F HA -0.119 4.413 4.527 0.009 0.000 0.297 118 F C 2.072 178.018 175.800 0.244 0.000 1.103 118 F CA 1.173 59.281 58.000 0.180 0.000 1.248 118 F CB -0.123 38.979 39.000 0.170 0.000 0.999 118 F HN -0.161 nan 8.300 nan 0.000 0.475 119 I N 0.303 121.175 120.570 0.503 0.000 2.252 119 I HA -0.239 3.937 4.170 0.010 0.000 0.245 119 I C 2.266 178.517 176.117 0.223 0.000 1.102 119 I CA 0.745 62.335 61.300 0.483 0.000 1.385 119 I CB -0.448 37.804 38.000 0.421 0.000 1.064 119 I HN 0.062 nan 8.210 nan 0.000 0.414 120 R N 0.617 121.178 120.500 0.102 0.000 2.193 120 R HA -0.178 4.167 4.340 0.010 0.000 0.229 120 R C 1.892 178.158 176.300 -0.057 0.000 1.110 120 R CA 1.124 57.242 56.100 0.030 0.000 0.988 120 R CB -0.537 29.750 30.300 -0.022 0.000 0.871 120 R HN 0.566 nan 8.270 nan 0.000 0.458 121 E N -0.777 119.322 120.200 -0.168 0.000 2.201 121 E HA -0.049 4.307 4.350 0.010 0.000 0.193 121 E C 1.037 177.301 176.600 -0.559 0.000 0.957 121 E CA 0.236 56.420 56.400 -0.359 0.000 0.858 121 E CB 0.132 29.561 29.700 -0.450 0.000 0.816 121 E HN 0.291 nan 8.360 nan 0.000 0.475 122 Y N -1.145 118.840 120.300 -0.525 0.000 2.503 122 Y HA 0.138 4.694 4.550 0.009 0.000 0.278 122 Y C 0.231 175.586 175.900 -0.909 0.000 1.111 122 Y CA 0.443 58.054 58.100 -0.814 0.000 1.270 122 Y CB 0.670 38.392 38.460 -1.231 0.000 1.063 122 Y HN -0.042 nan 8.280 nan 0.000 0.548 123 F N 0.240 120.218 119.950 0.046 0.000 2.646 123 F HA 0.329 4.862 4.527 0.010 0.000 0.336 123 F C -2.037 173.798 175.800 0.059 0.000 1.437 123 F CA -2.069 55.977 58.000 0.076 0.000 1.142 123 F CB 0.806 39.883 39.000 0.128 0.000 1.530 123 F HN -0.168 nan 8.300 nan 0.000 0.591 124 P HA -0.127 nan 4.420 nan 0.000 0.236 124 P C 0.545 177.922 177.300 0.129 0.000 1.172 124 P CA 1.304 64.466 63.100 0.104 0.000 0.759 124 P CB 0.322 32.040 31.700 0.030 0.000 0.843 125 E N -1.373 118.914 120.200 0.145 0.000 2.481 125 E HA 0.112 4.468 4.350 0.010 0.000 0.198 125 E C 0.226 176.887 176.600 0.101 0.000 1.027 125 E CA -0.407 56.055 56.400 0.104 0.000 0.900 125 E CB 0.040 29.794 29.700 0.090 0.000 0.993 125 E HN 0.099 nan 8.360 nan 0.000 0.482 126 L N 1.091 122.405 121.223 0.151 0.000 2.349 126 L HA 0.167 4.512 4.340 0.010 0.000 0.275 126 L C -0.775 176.164 176.870 0.115 0.000 1.115 126 L CA -0.378 54.535 54.840 0.122 0.000 0.820 126 L CB 0.301 42.436 42.059 0.127 0.000 1.135 126 L HN 0.013 nan 8.230 nan 0.000 0.445 127 Y N 5.225 125.480 120.300 -0.076 0.000 2.404 127 Y HA 0.421 4.977 4.550 0.010 0.000 0.344 127 Y C -0.124 175.814 175.900 0.062 0.000 0.995 127 Y CA -0.400 57.602 58.100 -0.164 0.000 1.201 127 Y CB 0.315 38.649 38.460 -0.210 0.000 1.151 127 Y HN 0.426 nan 8.280 nan 0.000 0.517 128 I N 8.342 128.916 120.570 0.008 0.000 2.304 128 I HA 0.266 4.441 4.170 0.010 0.000 0.291 128 I C -0.473 175.490 176.117 -0.256 0.000 1.018 128 I CA -0.136 61.120 61.300 -0.073 0.000 1.260 128 I CB 0.527 38.494 38.000 -0.055 0.000 1.390 128 I HN 0.453 nan 8.210 nan 0.000 0.475 129 I N 5.706 126.163 120.570 -0.189 0.000 2.412 129 I HA 0.361 4.537 4.170 0.010 0.000 0.296 129 I C -0.598 175.401 176.117 -0.197 0.000 0.987 129 I CA -0.395 60.807 61.300 -0.163 0.000 1.180 129 I CB 1.794 39.737 38.000 -0.095 0.000 1.340 129 I HN 0.544 nan 8.210 nan 0.000 0.455 130 C N 4.225 123.422 119.300 -0.172 0.000 2.369 130 C HA 0.276 4.742 4.460 0.010 0.000 0.322 130 C C 0.046 174.948 174.990 -0.146 0.000 1.258 130 C CA -0.646 58.223 59.018 -0.248 0.000 1.487 130 C CB 0.863 28.399 27.740 -0.341 0.000 2.165 130 C HN 0.716 nan 8.230 nan 0.000 0.483 131 D N 1.803 122.014 120.400 -0.314 0.000 2.414 131 D HA 0.307 4.952 4.640 0.010 0.000 0.242 131 D C -0.560 175.798 176.300 0.095 0.000 1.129 131 D CA 0.281 54.198 54.000 -0.137 0.000 0.885 131 D CB 0.838 41.357 40.800 -0.467 0.000 1.198 131 D HN 0.298 nan 8.370 nan 0.000 0.437 132 V N 4.660 124.665 119.914 0.152 0.000 2.350 132 V HA 0.439 4.565 4.120 0.010 0.000 0.285 132 V C -0.160 175.986 176.094 0.086 0.000 1.014 132 V CA -0.530 61.865 62.300 0.157 0.000 0.831 132 V CB 0.721 32.605 31.823 0.101 0.000 1.000 132 V HN 0.829 nan 8.190 nan 0.000 0.433 133 C N 4.226 123.602 119.300 0.127 0.000 3.259 133 C HA 0.530 4.996 4.460 0.010 0.000 0.344 133 C C 0.397 175.501 174.990 0.189 0.000 1.401 133 C CA -0.374 58.706 59.018 0.104 0.000 1.219 133 C CB 1.691 29.478 27.740 0.078 0.000 1.521 133 C HN 0.833 nan 8.230 nan 0.000 0.455 134 L N 1.849 123.169 121.223 0.162 0.000 2.966 134 L HA 0.150 4.496 4.340 0.010 0.000 0.262 134 L C 2.092 179.078 176.870 0.192 0.000 1.165 134 L CA 0.268 55.242 54.840 0.223 0.000 0.978 134 L CB -0.240 41.884 42.059 0.109 0.000 1.337 134 L HN 0.936 nan 8.230 nan 0.000 0.563 135 C N -0.326 119.056 119.300 0.137 0.000 2.398 135 C HA -0.158 4.308 4.460 0.010 0.000 0.276 135 C C 2.002 176.986 174.990 -0.011 0.000 1.222 135 C CA 0.853 59.916 59.018 0.076 0.000 1.746 135 C CB -1.063 26.721 27.740 0.073 0.000 2.039 135 C HN 0.537 nan 8.230 nan 0.000 0.470 136 E N -0.510 119.645 120.200 -0.075 0.000 2.511 136 E HA 0.012 4.367 4.350 0.010 0.000 0.196 136 E C 0.672 176.943 176.600 -0.547 0.000 1.066 136 E CA 0.736 56.938 56.400 -0.331 0.000 0.871 136 E CB -0.111 29.329 29.700 -0.434 0.000 0.863 136 E HN 0.928 nan 8.360 nan 0.000 0.520 137 Y N -0.415 119.875 120.300 -0.017 0.000 2.563 137 Y HA 0.101 4.657 4.550 0.009 0.000 0.250 137 Y C 0.789 176.630 175.900 -0.099 0.000 1.126 137 Y CA -0.426 57.651 58.100 -0.038 0.000 1.231 137 Y CB 0.749 39.203 38.460 -0.010 0.000 1.288 137 Y HN -0.088 nan 8.280 nan 0.000 0.537 138 T N -1.951 112.564 114.554 -0.065 0.000 2.928 138 T HA 0.201 4.557 4.350 0.010 0.000 0.284 138 T C 1.348 175.835 174.700 -0.354 0.000 1.008 138 T CA -0.041 61.877 62.100 -0.304 0.000 1.057 138 T CB 1.861 70.340 68.868 -0.649 0.000 1.018 138 T HN 0.208 nan 8.240 nan 0.000 0.493 139 S N 1.044 116.527 115.700 -0.361 0.000 2.402 139 S HA -0.224 4.252 4.470 0.010 0.000 0.229 139 S C 1.711 176.213 174.600 -0.162 0.000 1.021 139 S CA 1.377 59.464 58.200 -0.188 0.000 0.974 139 S CB -0.999 62.156 63.200 -0.076 0.000 0.800 139 S HN 0.998 nan 8.310 nan 0.000 0.484 140 H N -0.026 119.036 119.070 -0.013 0.000 2.415 140 H HA 0.507 5.068 4.556 0.009 0.000 0.297 140 H C 1.823 177.060 175.328 -0.152 0.000 1.048 140 H CA 0.551 56.567 56.048 -0.053 0.000 1.365 140 H CB -0.781 28.992 29.762 0.019 0.000 1.421 140 H HN 0.544 nan 8.280 nan 0.000 0.533 141 G N -0.472 108.240 108.800 -0.146 0.000 2.179 141 G HA2 -0.270 3.696 3.960 0.010 0.000 0.220 141 G HA3 -0.270 3.696 3.960 0.010 0.000 0.220 141 G C -0.221 174.673 174.900 -0.011 0.000 0.990 141 G CA 0.078 45.114 45.100 -0.108 0.000 0.646 141 G HN 0.665 nan 8.290 nan 0.000 0.517 142 H N -1.040 118.234 119.070 0.339 0.000 2.546 142 H HA 0.378 4.940 4.556 0.010 0.000 0.365 142 H C 1.393 176.819 175.328 0.164 0.000 1.220 142 H CA 0.088 56.275 56.048 0.233 0.000 1.386 142 H CB 0.893 30.763 29.762 0.180 0.000 1.510 142 H HN 0.167 nan 8.280 nan 0.000 0.591 143 C N 2.060 121.498 119.300 0.231 0.000 2.525 143 C HA 0.267 4.733 4.460 0.010 0.000 0.279 143 C C 1.297 176.333 174.990 0.077 0.000 1.437 143 C CA 0.576 59.656 59.018 0.103 0.000 1.704 143 C CB -1.783 25.964 27.740 0.012 0.000 1.672 143 C HN 0.831 nan 8.230 nan 0.000 0.582 144 G N -1.068 107.816 108.800 0.141 0.000 2.554 144 G HA2 0.471 4.437 3.960 0.010 0.000 0.306 144 G HA3 0.471 4.437 3.960 0.010 0.000 0.306 144 G C -1.451 173.521 174.900 0.120 0.000 1.320 144 G CA -0.321 44.818 45.100 0.066 0.000 0.800 144 G HN -0.150 nan 8.290 nan 0.000 0.481 145 V N 1.413 121.332 119.914 0.010 0.000 2.405 145 V HA 0.299 4.425 4.120 0.010 0.000 0.264 145 V C 0.416 176.431 176.094 -0.133 0.000 1.048 145 V CA -0.113 62.181 62.300 -0.010 0.000 0.966 145 V CB 0.264 32.050 31.823 -0.063 0.000 1.015 145 V HN 0.451 nan 8.190 nan 0.000 0.477 146 L N 5.444 126.575 121.223 -0.153 0.000 2.395 146 L HA 0.435 4.780 4.340 0.010 0.000 0.269 146 L C 0.154 176.953 176.870 -0.119 0.000 1.133 146 L CA -0.511 54.217 54.840 -0.187 0.000 0.812 146 L CB 0.260 42.150 42.059 -0.283 0.000 1.125 146 L HN 0.447 nan 8.230 nan 0.000 0.452 147 Y N 0.444 120.712 120.300 -0.053 0.000 2.158 147 Y HA -0.086 4.470 4.550 0.009 0.000 0.365 147 Y C 1.518 177.403 175.900 -0.026 0.000 1.301 147 Y CA 0.134 58.217 58.100 -0.029 0.000 1.735 147 Y CB 0.283 38.728 38.460 -0.025 0.000 1.509 147 Y HN 0.578 nan 8.280 nan 0.000 0.657 148 D N -0.210 120.308 120.400 0.196 0.000 2.178 148 D HA -0.148 4.498 4.640 0.010 0.000 0.202 148 D C 1.511 177.851 176.300 0.066 0.000 0.974 148 D CA 1.508 55.564 54.000 0.094 0.000 0.841 148 D CB -0.379 40.463 40.800 0.071 0.000 0.953 148 D HN 0.634 nan 8.370 nan 0.000 0.478 149 D N -0.483 119.956 120.400 0.066 0.000 2.183 149 D HA -0.046 4.600 4.640 0.010 0.000 0.203 149 D C 1.686 178.005 176.300 0.031 0.000 0.969 149 D CA 1.553 55.571 54.000 0.029 0.000 0.842 149 D CB -0.106 40.690 40.800 -0.006 0.000 0.957 149 D HN 0.322 nan 8.370 nan 0.000 0.484 150 G N -0.289 108.538 108.800 0.045 0.000 2.545 150 G HA2 -0.183 3.782 3.960 0.010 0.000 0.195 150 G HA3 -0.183 3.782 3.960 0.010 0.000 0.195 150 G C 0.493 175.375 174.900 -0.030 0.000 1.009 150 G CA 0.231 45.334 45.100 0.004 0.000 0.703 150 G HN 0.738 nan 8.290 nan 0.000 0.479 151 T N 1.095 115.670 114.554 0.035 0.000 2.918 151 T HA 0.601 4.957 4.350 0.010 0.000 0.302 151 T C 0.935 175.717 174.700 0.137 0.000 1.045 151 T CA -0.603 61.529 62.100 0.053 0.000 1.114 151 T CB 1.166 70.079 68.868 0.076 0.000 0.965 151 T HN 0.377 nan 8.240 nan 0.000 0.540 152 I N 2.888 123.499 120.570 0.068 0.000 2.872 152 I HA 0.015 4.190 4.170 0.010 0.000 0.291 152 I C 0.926 177.030 176.117 -0.022 0.000 1.216 152 I CA 0.213 61.517 61.300 0.007 0.000 1.424 152 I CB -0.233 37.786 38.000 0.031 0.000 1.351 152 I HN 0.817 nan 8.210 nan 0.000 0.592 153 N N 5.720 124.204 118.700 -0.361 0.000 2.936 153 N HA 0.136 4.881 4.740 0.010 0.000 0.243 153 N C 1.018 176.347 175.510 -0.302 0.000 1.149 153 N CA -0.382 52.227 53.050 -0.735 0.000 0.914 153 N CB 0.345 38.170 38.487 -1.103 0.000 1.179 153 N HN 0.463 nan 8.380 nan 0.000 0.502 154 R N 1.640 122.068 120.500 -0.120 0.000 2.191 154 R HA -0.280 4.066 4.340 0.010 0.000 0.248 154 R C 1.209 177.451 176.300 -0.097 0.000 1.127 154 R CA 2.306 58.353 56.100 -0.089 0.000 0.943 154 R CB -0.122 30.184 30.300 0.010 0.000 0.891 154 R HN 0.714 nan 8.270 nan 0.000 0.439 155 E N -0.335 119.823 120.200 -0.070 0.000 2.021 155 E HA -0.289 4.067 4.350 0.010 0.000 0.200 155 E C 2.212 178.761 176.600 -0.085 0.000 1.015 155 E CA 2.022 58.386 56.400 -0.059 0.000 0.824 155 E CB -0.128 29.555 29.700 -0.028 0.000 0.762 155 E HN 0.252 nan 8.360 nan 0.000 0.454 156 R N -0.023 120.405 120.500 -0.120 0.000 2.075 156 R HA -0.086 4.260 4.340 0.010 0.000 0.232 156 R C 2.426 178.662 176.300 -0.107 0.000 1.126 156 R CA 1.726 57.760 56.100 -0.110 0.000 0.963 156 R CB -0.143 30.078 30.300 -0.133 0.000 0.858 156 R HN 0.057 nan 8.270 nan 0.000 0.435 157 S N 0.188 115.810 115.700 -0.130 0.000 2.354 157 S HA -0.180 4.295 4.470 0.010 0.000 0.219 157 S C 2.030 176.566 174.600 -0.106 0.000 1.035 157 S CA 1.671 59.801 58.200 -0.116 0.000 1.037 157 S CB -0.624 62.489 63.200 -0.146 0.000 0.956 157 S HN 0.422 nan 8.310 nan 0.000 0.428 158 V N 0.401 120.248 119.914 -0.111 0.000 2.392 158 V HA -0.140 3.986 4.120 0.010 0.000 0.249 158 V C 2.242 178.286 176.094 -0.082 0.000 1.059 158 V CA 2.239 64.481 62.300 -0.096 0.000 1.051 158 V CB -1.295 30.476 31.823 -0.087 0.000 0.658 158 V HN 0.464 nan 8.190 nan 0.000 0.455 159 S N 0.420 116.074 115.700 -0.077 0.000 2.370 159 S HA -0.254 4.222 4.470 0.010 0.000 0.226 159 S C 2.185 176.739 174.600 -0.077 0.000 1.033 159 S CA 2.048 60.207 58.200 -0.068 0.000 1.011 159 S CB -0.446 62.717 63.200 -0.061 0.000 0.852 159 S HN 0.725 nan 8.310 nan 0.000 0.457 160 R N 0.817 121.267 120.500 -0.083 0.000 2.062 160 R HA 0.196 4.542 4.340 0.010 0.000 0.229 160 R C 2.224 178.456 176.300 -0.114 0.000 1.128 160 R CA 1.405 57.450 56.100 -0.092 0.000 0.960 160 R CB -0.838 29.414 30.300 -0.080 0.000 0.855 160 R HN 0.449 nan 8.270 nan 0.000 0.432 161 L N 0.114 121.274 121.223 -0.106 0.000 2.079 161 L HA -0.133 4.213 4.340 0.010 0.000 0.210 161 L C 2.477 179.271 176.870 -0.127 0.000 1.081 161 L CA 1.451 56.222 54.840 -0.116 0.000 0.752 161 L CB -0.612 41.391 42.059 -0.093 0.000 0.896 161 L HN 0.362 nan 8.230 nan 0.000 0.433 162 A N -0.148 122.610 122.820 -0.103 0.000 1.933 162 A HA -0.176 4.150 4.320 0.010 0.000 0.218 162 A C 2.526 180.041 177.584 -0.116 0.000 1.175 162 A CA 1.717 53.697 52.037 -0.094 0.000 0.628 162 A CB -0.670 18.287 19.000 -0.071 0.000 0.814 162 A HN 0.414 nan 8.150 nan 0.000 0.444 163 A N -0.483 122.262 122.820 -0.126 0.000 1.877 163 A HA -0.004 4.322 4.320 0.010 0.000 0.216 163 A C 2.237 179.694 177.584 -0.211 0.000 1.186 163 A CA 1.810 53.764 52.037 -0.138 0.000 0.620 163 A CB -1.009 17.917 19.000 -0.123 0.000 0.822 163 A HN 0.398 nan 8.150 nan 0.000 0.443 164 V N -0.009 119.735 119.914 -0.284 0.000 2.255 164 V HA -0.284 3.842 4.120 0.010 0.000 0.247 164 V C 3.077 178.778 176.094 -0.655 0.000 1.051 164 V CA 2.110 64.103 62.300 -0.511 0.000 1.018 164 V CB -1.390 30.128 31.823 -0.509 0.000 0.641 164 V HN 0.626 nan 8.190 nan 0.000 0.445 165 A N -0.296 122.297 122.820 -0.378 0.000 1.883 165 A HA -0.176 4.149 4.320 0.010 0.000 0.217 165 A C 2.395 179.904 177.584 -0.126 0.000 1.186 165 A CA 2.193 54.105 52.037 -0.209 0.000 0.624 165 A CB -0.780 18.169 19.000 -0.086 0.000 0.822 165 A HN 0.337 nan 8.150 nan 0.000 0.444 166 V N 1.004 120.843 119.914 -0.125 0.000 2.407 166 V HA -0.245 3.881 4.120 0.010 0.000 0.248 166 V C 2.230 178.282 176.094 -0.069 0.000 1.055 166 V CA 2.085 64.339 62.300 -0.077 0.000 1.049 166 V CB -0.926 30.854 31.823 -0.072 0.000 0.662 166 V HN 0.557 nan 8.190 nan 0.000 0.455 167 N N -0.810 117.817 118.700 -0.122 0.000 2.244 167 N HA -0.121 4.624 4.740 0.010 0.000 0.183 167 N C 1.788 177.325 175.510 0.045 0.000 1.016 167 N CA 1.425 54.430 53.050 -0.075 0.000 0.866 167 N CB -0.330 38.079 38.487 -0.130 0.000 0.980 167 N HN 0.615 nan 8.380 nan 0.000 0.430 168 Y N 1.042 121.298 120.300 -0.074 0.000 2.200 168 Y HA -0.147 4.408 4.550 0.009 0.000 0.290 168 Y C 2.501 178.348 175.900 -0.090 0.000 1.137 168 Y CA 0.559 58.611 58.100 -0.080 0.000 1.163 168 Y CB -0.017 38.395 38.460 -0.079 0.000 0.988 168 Y HN 0.070 nan 8.280 nan 0.000 0.518 169 A N 0.498 123.372 122.820 0.090 0.000 1.902 169 A HA -0.214 4.112 4.320 0.010 0.000 0.217 169 A C 2.043 179.611 177.584 -0.027 0.000 1.181 169 A CA 1.729 53.766 52.037 -0.001 0.000 0.623 169 A CB -0.495 18.497 19.000 -0.012 0.000 0.818 169 A HN 0.361 nan 8.150 nan 0.000 0.443 170 K N -0.400 119.993 120.400 -0.012 0.000 2.147 170 K HA -0.034 4.292 4.320 0.010 0.000 0.205 170 K C 2.172 178.761 176.600 -0.019 0.000 1.049 170 K CA 1.015 57.290 56.287 -0.020 0.000 0.936 170 K CB -0.267 32.223 32.500 -0.017 0.000 0.722 170 K HN 0.454 nan 8.250 nan 0.000 0.446 171 A N 0.047 122.866 122.820 -0.002 0.000 2.015 171 A HA 0.021 4.346 4.320 0.010 0.000 0.219 171 A C 1.587 179.139 177.584 -0.053 0.000 1.163 171 A CA 1.646 53.677 52.037 -0.010 0.000 0.646 171 A CB -0.170 18.842 19.000 0.021 0.000 0.806 171 A HN 0.453 nan 8.150 nan 0.000 0.448 172 G N -3.122 105.624 108.800 -0.090 0.000 2.370 172 G HA2 0.298 4.264 3.960 0.010 0.000 0.174 172 G HA3 0.298 4.264 3.960 0.010 0.000 0.174 172 G C 0.256 174.970 174.900 -0.310 0.000 1.002 172 G CA 0.025 45.024 45.100 -0.170 0.000 0.730 172 G HN 1.307 nan 8.290 nan 0.000 0.497 173 A N 0.100 122.777 122.820 -0.238 0.000 2.477 173 A HA 0.603 4.929 4.320 0.010 0.000 0.246 173 A C 0.950 178.336 177.584 -0.329 0.000 1.078 173 A CA 0.886 52.744 52.037 -0.298 0.000 0.770 173 A CB 0.082 18.982 19.000 -0.166 0.000 1.011 173 A HN 0.533 nan 8.150 nan 0.000 0.494 174 H N 0.663 119.568 119.070 -0.275 0.000 2.436 174 H HA 0.123 4.685 4.556 0.010 0.000 0.294 174 H C 0.667 175.880 175.328 -0.191 0.000 1.048 174 H CA 1.488 57.349 56.048 -0.311 0.000 1.353 174 H CB 0.290 29.601 29.762 -0.752 0.000 1.414 174 H HN 0.685 nan 8.280 nan 0.000 0.536 175 C N 0.815 120.048 119.300 -0.111 0.000 2.888 175 C HA 0.643 5.109 4.460 0.010 0.000 0.308 175 C C -1.054 173.966 174.990 0.049 0.000 1.213 175 C CA -0.757 58.303 59.018 0.070 0.000 1.461 175 C CB 0.630 28.458 27.740 0.147 0.000 1.934 175 C HN 0.218 nan 8.230 nan 0.000 0.474 176 V N 2.807 122.793 119.914 0.119 0.000 2.495 176 V HA 0.942 5.068 4.120 0.010 0.000 0.298 176 V C -0.011 176.166 176.094 0.138 0.000 1.031 176 V CA -0.153 62.217 62.300 0.115 0.000 0.871 176 V CB 1.296 33.188 31.823 0.116 0.000 0.988 176 V HN 1.592 nan 8.190 nan 0.000 0.432 177 A N 5.470 128.378 122.820 0.147 0.000 2.536 177 A HA 0.825 5.151 4.320 0.010 0.000 0.329 177 A C -2.803 174.990 177.584 0.350 0.000 1.321 177 A CA -1.712 50.459 52.037 0.224 0.000 0.804 177 A CB 0.716 19.822 19.000 0.177 0.000 1.126 177 A HN 0.726 nan 8.150 nan 0.000 0.480 178 P HA 0.081 nan 4.420 nan 0.000 0.269 178 P C 0.738 178.133 177.300 0.158 0.000 1.263 178 P CA 0.360 63.553 63.100 0.157 0.000 0.813 178 P CB 0.855 32.606 31.700 0.085 0.000 0.868 179 S N 1.272 116.882 115.700 -0.150 0.000 2.582 179 S HA 0.002 4.477 4.470 0.010 0.000 0.234 179 S C 1.118 175.508 174.600 -0.350 0.000 0.961 179 S CA -0.327 57.465 58.200 -0.680 0.000 0.953 179 S CB -0.511 61.929 63.200 -1.267 0.000 0.800 179 S HN 0.370 nan 8.310 nan 0.000 0.471 180 D N 1.489 121.785 120.400 -0.174 0.000 2.103 180 D HA -0.148 4.498 4.640 0.010 0.000 0.199 180 D C 1.086 177.292 176.300 -0.157 0.000 0.978 180 D CA 0.764 54.675 54.000 -0.148 0.000 0.829 180 D CB -0.366 40.356 40.800 -0.130 0.000 0.981 180 D HN 0.309 nan 8.370 nan 0.000 0.464 181 M N -0.743 118.780 119.600 -0.129 0.000 3.000 181 M HA -0.149 4.337 4.480 0.010 0.000 0.210 181 M C -0.473 175.719 176.300 -0.180 0.000 0.585 181 M CA 0.159 55.408 55.300 -0.085 0.000 0.798 181 M CB -2.015 30.564 32.600 -0.033 0.000 2.852 181 M HN 0.138 nan 8.290 nan 0.000 0.310 182 I N 1.822 122.164 120.570 -0.380 0.000 2.556 182 I HA 0.016 4.191 4.170 0.010 0.000 0.284 182 I C 0.766 176.698 176.117 -0.309 0.000 1.114 182 I CA -0.179 60.690 61.300 -0.718 0.000 1.418 182 I CB 0.425 38.083 38.000 -0.571 0.000 1.394 182 I HN 0.038 nan 8.210 nan 0.000 0.552 183 D N 5.816 126.126 120.400 -0.150 0.000 2.586 183 D HA 0.038 4.683 4.640 0.010 0.000 0.234 183 D C 1.174 177.462 176.300 -0.020 0.000 1.132 183 D CA 1.344 55.368 54.000 0.040 0.000 0.860 183 D CB 0.645 41.550 40.800 0.175 0.000 1.159 183 D HN 0.908 nan 8.370 nan 0.000 0.490 184 G N 3.024 111.818 108.800 -0.010 0.000 2.168 184 G HA2 -0.393 3.573 3.960 0.010 0.000 0.263 184 G HA3 -0.393 3.573 3.960 0.010 0.000 0.263 184 G C 1.396 176.275 174.900 -0.035 0.000 0.977 184 G CA 0.771 45.861 45.100 -0.017 0.000 0.659 184 G HN 0.607 nan 8.290 nan 0.000 0.533 185 R N 0.468 120.935 120.500 -0.054 0.000 2.115 185 R HA 0.006 4.351 4.340 0.010 0.000 0.230 185 R C 2.171 178.449 176.300 -0.037 0.000 1.111 185 R CA 1.763 57.828 56.100 -0.058 0.000 0.976 185 R CB -0.504 29.748 30.300 -0.080 0.000 0.870 185 R HN 0.429 nan 8.270 nan 0.000 0.445 186 I N 1.693 122.249 120.570 -0.023 0.000 2.226 186 I HA -0.175 4.001 4.170 0.010 0.000 0.245 186 I C 2.794 178.899 176.117 -0.021 0.000 1.100 186 I CA 1.179 62.470 61.300 -0.015 0.000 1.374 186 I CB -1.107 36.888 38.000 -0.007 0.000 1.057 186 I HN 0.269 nan 8.210 nan 0.000 0.413 187 R N 0.958 121.446 120.500 -0.020 0.000 2.083 187 R HA -0.192 4.154 4.340 0.010 0.000 0.237 187 R C 1.819 178.105 176.300 -0.023 0.000 1.137 187 R CA 1.932 58.020 56.100 -0.020 0.000 0.951 187 R CB -0.095 30.196 30.300 -0.016 0.000 0.851 187 R HN 0.369 nan 8.270 nan 0.000 0.434 188 D N 0.330 120.713 120.400 -0.028 0.000 2.144 188 D HA -0.141 4.505 4.640 0.010 0.000 0.200 188 D C 1.995 178.274 176.300 -0.035 0.000 0.978 188 D CA 1.057 55.037 54.000 -0.032 0.000 0.833 188 D CB -0.110 40.666 40.800 -0.040 0.000 0.961 188 D HN 0.362 nan 8.370 nan 0.000 0.470 189 I N 0.573 121.121 120.570 -0.035 0.000 2.252 189 I HA -0.233 3.943 4.170 0.010 0.000 0.245 189 I C 2.377 178.477 176.117 -0.028 0.000 1.102 189 I CA 0.844 62.123 61.300 -0.035 0.000 1.385 189 I CB -0.034 37.949 38.000 -0.028 0.000 1.064 189 I HN -0.117 nan 8.210 nan 0.000 0.414 190 K N 1.172 121.557 120.400 -0.025 0.000 2.057 190 K HA -0.210 4.116 4.320 0.010 0.000 0.206 190 K C 2.179 178.768 176.600 -0.018 0.000 1.050 190 K CA 1.335 57.608 56.287 -0.024 0.000 0.935 190 K CB -0.162 32.322 32.500 -0.027 0.000 0.715 190 K HN -0.074 nan 8.250 nan 0.000 0.439 191 R N -0.036 120.453 120.500 -0.019 0.000 2.081 191 R HA 0.000 4.346 4.340 0.010 0.000 0.235 191 R C 2.139 178.429 176.300 -0.017 0.000 1.131 191 R CA 2.088 58.178 56.100 -0.016 0.000 0.960 191 R CB -1.192 29.097 30.300 -0.017 0.000 0.856 191 R HN 0.334 nan 8.270 nan 0.000 0.436 192 G N 0.399 109.184 108.800 -0.024 0.000 2.418 192 G HA2 -0.213 3.752 3.960 0.010 0.000 0.217 192 G HA3 -0.213 3.752 3.960 0.010 0.000 0.217 192 G C 1.481 176.368 174.900 -0.022 0.000 1.158 192 G CA 0.926 46.009 45.100 -0.028 0.000 0.771 192 G HN 0.330 nan 8.290 nan 0.000 0.545 193 L N 0.011 121.222 121.223 -0.021 0.000 2.046 193 L HA -0.024 4.322 4.340 0.010 0.000 0.208 193 L C 2.855 179.727 176.870 0.002 0.000 1.077 193 L CA 0.690 55.520 54.840 -0.015 0.000 0.747 193 L CB -0.333 41.715 42.059 -0.017 0.000 0.896 193 L HN 0.195 nan 8.230 nan 0.000 0.432 194 I N -0.039 120.535 120.570 0.007 0.000 2.226 194 I HA -0.294 3.882 4.170 0.010 0.000 0.245 194 I C 2.116 178.246 176.117 0.022 0.000 1.100 194 I CA 1.150 62.464 61.300 0.024 0.000 1.374 194 I CB -0.358 37.650 38.000 0.013 0.000 1.057 194 I HN 0.346 nan 8.210 nan 0.000 0.413 195 N N 0.960 119.664 118.700 0.007 0.000 2.309 195 N HA -0.071 4.675 4.740 0.010 0.000 0.182 195 N C 1.532 177.045 175.510 0.006 0.000 1.018 195 N CA 1.327 54.379 53.050 0.003 0.000 0.876 195 N CB -0.191 38.292 38.487 -0.007 0.000 0.972 195 N HN 0.325 nan 8.380 nan 0.000 0.434 196 A N 0.071 122.894 122.820 0.005 0.000 2.275 196 A HA 0.149 4.474 4.320 0.010 0.000 0.212 196 A C 0.243 177.841 177.584 0.024 0.000 1.201 196 A CA -0.206 51.833 52.037 0.004 0.000 0.843 196 A CB -0.655 18.338 19.000 -0.012 0.000 0.873 196 A HN 0.410 nan 8.150 nan 0.000 0.492 197 N N -1.513 117.217 118.700 0.050 0.000 2.738 197 N HA -0.156 4.590 4.740 0.010 0.000 0.249 197 N C 0.068 175.646 175.510 0.113 0.000 1.047 197 N CA 0.593 53.714 53.050 0.118 0.000 0.707 197 N CB -1.016 37.540 38.487 0.115 0.000 0.937 197 N HN 0.506 nan 8.380 nan 0.000 0.545 198 L N -1.730 119.499 121.223 0.010 0.000 3.086 198 L HA 0.334 4.680 4.340 0.010 0.000 0.274 198 L C 1.907 178.686 176.870 -0.152 0.000 1.184 198 L CA 0.271 55.027 54.840 -0.140 0.000 1.002 198 L CB 0.370 42.380 42.059 -0.081 0.000 1.383 198 L HN 0.316 nan 8.230 nan 0.000 0.582 199 A N 0.367 123.176 122.820 -0.018 0.000 2.070 199 A HA -0.199 4.127 4.320 0.010 0.000 0.220 199 A C 1.968 179.568 177.584 0.026 0.000 1.159 199 A CA 1.591 53.635 52.037 0.011 0.000 0.656 199 A CB -0.676 18.352 19.000 0.046 0.000 0.800 199 A HN 0.629 nan 8.150 nan 0.000 0.453 200 H N -1.349 117.732 119.070 0.018 0.000 2.539 200 H HA 0.236 4.798 4.556 0.009 0.000 0.267 200 H C 0.633 175.992 175.328 0.052 0.000 0.982 200 H CA 1.006 57.070 56.048 0.026 0.000 1.146 200 H CB -0.047 29.727 29.762 0.021 0.000 1.382 200 H HN 0.565 nan 8.280 nan 0.000 0.577 201 K N 0.753 120.972 120.400 -0.302 0.000 2.477 201 K HA 0.184 4.510 4.320 0.010 0.000 0.208 201 K C -0.313 176.286 176.600 -0.001 0.000 1.117 201 K CA -0.026 56.181 56.287 -0.133 0.000 1.039 201 K CB 1.341 33.698 32.500 -0.239 0.000 0.937 201 K HN -0.032 nan 8.250 nan 0.000 0.570 202 T N 1.722 116.272 114.554 -0.006 0.000 2.772 202 T HA 0.297 4.652 4.350 0.010 0.000 0.288 202 T C -1.027 173.753 174.700 0.133 0.000 0.994 202 T CA -0.544 61.596 62.100 0.067 0.000 0.951 202 T CB 0.734 69.609 68.868 0.012 0.000 0.933 202 T HN 0.067 nan 8.240 nan 0.000 0.447 203 F N 3.941 123.943 119.950 0.087 0.000 2.438 203 F HA 0.458 4.990 4.527 0.009 0.000 0.356 203 F C -0.127 175.712 175.800 0.065 0.000 1.099 203 F CA -0.541 57.517 58.000 0.097 0.000 1.185 203 F CB 0.635 39.745 39.000 0.183 0.000 1.115 203 F HN 0.241 nan 8.300 nan 0.000 0.526 204 V N 8.398 128.215 119.914 -0.161 0.000 2.304 204 V HA 0.162 4.288 4.120 0.010 0.000 0.269 204 V C -0.457 175.662 176.094 0.041 0.000 1.036 204 V CA -0.642 61.652 62.300 -0.010 0.000 0.840 204 V CB 0.867 32.646 31.823 -0.073 0.000 1.036 204 V HN 0.561 nan 8.190 nan 0.000 0.466 205 L N 5.643 127.041 121.223 0.292 0.000 2.314 205 L HA 0.494 4.840 4.340 0.010 0.000 0.275 205 L C 0.472 177.405 176.870 0.105 0.000 1.068 205 L CA 0.545 55.555 54.840 0.283 0.000 0.894 205 L CB 1.146 43.372 42.059 0.278 0.000 1.275 205 L HN 0.609 nan 8.230 nan 0.000 0.432 206 S N 3.807 119.554 115.700 0.078 0.000 2.545 206 S HA 0.305 4.781 4.470 0.010 0.000 0.275 206 S C -0.286 174.364 174.600 0.084 0.000 1.299 206 S CA -0.283 57.975 58.200 0.097 0.000 1.048 206 S CB 0.343 63.587 63.200 0.072 0.000 0.938 206 S HN 0.445 nan 8.310 nan 0.000 0.496 207 Y N 4.151 124.478 120.300 0.044 0.000 2.570 207 Y HA 0.312 4.868 4.550 0.010 0.000 0.336 207 Y C 1.424 177.330 175.900 0.010 0.000 1.284 207 Y CA -0.050 58.074 58.100 0.039 0.000 1.761 207 Y CB -0.638 37.835 38.460 0.022 0.000 1.724 207 Y HN 0.891 nan 8.280 nan 0.000 0.455 208 A N 2.297 125.188 122.820 0.119 0.000 1.902 208 A HA 0.076 4.402 4.320 0.010 0.000 0.217 208 A C 1.563 179.168 177.584 0.034 0.000 1.181 208 A CA 1.284 53.361 52.037 0.066 0.000 0.623 208 A CB -0.297 18.733 19.000 0.050 0.000 0.818 208 A HN 0.544 nan 8.150 nan 0.000 0.443 209 A N -0.172 122.683 122.820 0.060 0.000 2.644 209 A HA 0.549 4.875 4.320 0.010 0.000 0.343 209 A C -0.097 177.507 177.584 0.033 0.000 1.324 209 A CA -0.427 51.618 52.037 0.013 0.000 0.846 209 A CB -0.083 19.020 19.000 0.171 0.000 1.128 209 A HN 0.288 nan 8.150 nan 0.000 0.484 210 K N 2.508 122.854 120.400 -0.091 0.000 2.389 210 K HA 0.567 4.893 4.320 0.010 0.000 0.261 210 K C -1.532 174.974 176.600 -0.156 0.000 1.014 210 K CA -0.348 55.930 56.287 -0.015 0.000 0.920 210 K CB 0.479 32.977 32.500 -0.003 0.000 1.149 210 K HN 0.446 nan 8.250 nan 0.000 0.444 211 F N 1.453 121.332 119.950 -0.120 0.000 2.397 211 F HA 0.209 4.740 4.527 0.007 0.000 0.331 211 F C 0.966 176.786 175.800 0.034 0.000 1.090 211 F CA -0.458 57.456 58.000 -0.143 0.000 1.065 211 F CB 1.633 40.332 39.000 -0.502 0.000 1.184 211 F HN 0.413 nan 8.300 nan 0.000 0.499 212 S N 1.344 117.190 115.700 0.244 0.000 2.523 212 S HA 0.815 5.291 4.470 0.010 0.000 0.275 212 S C -0.085 174.632 174.600 0.194 0.000 1.281 212 S CA 0.070 58.420 58.200 0.250 0.000 1.050 212 S CB 0.872 64.168 63.200 0.160 0.000 0.937 212 S HN 1.052 nan 8.310 nan 0.000 0.492 213 G N 1.345 110.219 108.800 0.123 0.000 2.634 213 G HA2 0.290 4.255 3.960 0.010 0.000 0.309 213 G HA3 0.290 4.255 3.960 0.010 0.000 0.309 213 G C -0.659 174.202 174.900 -0.066 0.000 1.299 213 G CA -0.845 44.254 45.100 -0.003 0.000 0.798 213 G HN 0.672 nan 8.290 nan 0.000 0.490 214 N N -0.783 117.842 118.700 -0.125 0.000 2.279 214 N HA 0.229 4.975 4.740 0.010 0.000 0.226 214 N C 0.504 175.902 175.510 -0.186 0.000 1.126 214 N CA -0.094 52.887 53.050 -0.114 0.000 0.846 214 N CB 0.017 38.447 38.487 -0.095 0.000 1.050 214 N HN 0.256 nan 8.380 nan 0.000 0.502 215 L N 0.352 121.378 121.223 -0.329 0.000 2.959 215 L HA 0.234 4.579 4.340 0.010 0.000 0.259 215 L C -0.053 176.650 176.870 -0.278 0.000 1.185 215 L CA -0.207 54.441 54.840 -0.321 0.000 0.998 215 L CB 0.226 42.057 42.059 -0.379 0.000 1.337 215 L HN 0.186 nan 8.230 nan 0.000 0.555 216 Y N 0.060 120.352 120.300 -0.014 0.000 2.468 216 Y HA 0.286 4.842 4.550 0.009 0.000 0.268 216 Y C 2.104 178.030 175.900 0.044 0.000 1.177 216 Y CA -0.487 57.611 58.100 -0.004 0.000 1.265 216 Y CB -0.652 37.788 38.460 -0.033 0.000 1.103 216 Y HN 0.124 nan 8.280 nan 0.000 0.522 217 G N 2.231 111.107 108.800 0.126 0.000 2.955 217 G HA2 -0.308 3.658 3.960 0.010 0.000 0.210 217 G HA3 -0.308 3.658 3.960 0.010 0.000 0.210 217 G C -0.420 174.523 174.900 0.072 0.000 1.364 217 G CA 1.167 46.314 45.100 0.078 0.000 0.788 217 G HN 0.225 nan 8.290 nan 0.000 0.715 218 P HA -0.214 nan 4.420 nan 0.000 0.220 218 P C 1.714 178.973 177.300 -0.069 0.000 1.155 218 P CA 1.492 64.577 63.100 -0.025 0.000 0.880 218 P CB -0.220 31.473 31.700 -0.011 0.000 0.790 219 F N 0.154 120.041 119.950 -0.105 0.000 2.202 219 F HA -0.202 4.331 4.527 0.011 0.000 0.301 219 F C 2.363 178.065 175.800 -0.164 0.000 1.082 219 F CA 1.372 59.282 58.000 -0.150 0.000 1.313 219 F CB -0.284 38.691 39.000 -0.042 0.000 1.024 219 F HN -0.294 nan 8.300 nan 0.000 0.495 220 R N 0.667 121.184 120.500 0.028 0.000 2.152 220 R HA -0.140 4.205 4.340 0.010 0.000 0.232 220 R C 1.498 177.689 176.300 -0.181 0.000 1.117 220 R CA 1.954 58.027 56.100 -0.045 0.000 0.981 220 R CB -0.591 29.718 30.300 0.015 0.000 0.870 220 R HN 0.315 nan 8.270 nan 0.000 0.451 221 D N -0.909 119.357 120.400 -0.223 0.000 2.144 221 D HA 0.062 4.708 4.640 0.010 0.000 0.207 221 D C 1.693 177.767 176.300 -0.378 0.000 0.970 221 D CA 1.497 55.349 54.000 -0.247 0.000 0.853 221 D CB -0.381 40.297 40.800 -0.203 0.000 1.007 221 D HN 0.234 nan 8.370 nan 0.000 0.469 222 A N 0.723 123.205 122.820 -0.565 0.000 1.902 222 A HA -0.009 4.316 4.320 0.010 0.000 0.217 222 A C 2.150 179.257 177.584 -0.794 0.000 1.181 222 A CA 2.272 53.815 52.037 -0.824 0.000 0.623 222 A CB -0.702 17.466 19.000 -1.387 0.000 0.818 222 A HN 0.248 nan 8.150 nan 0.000 0.443 223 A N -2.616 119.666 122.820 -0.897 0.000 2.095 223 A HA 0.330 4.656 4.320 0.010 0.000 0.212 223 A C 1.123 178.480 177.584 -0.377 0.000 1.162 223 A CA 0.760 52.397 52.037 -0.667 0.000 0.753 223 A CB -0.814 17.543 19.000 -1.071 0.000 0.840 223 A HN 1.082 nan 8.150 nan 0.000 0.468 224 C N 0.981 120.083 119.300 -0.329 0.000 4.234 224 C HA -0.095 4.371 4.460 0.010 0.000 0.308 224 C C 0.764 175.661 174.990 -0.155 0.000 1.286 224 C CA 0.387 59.282 59.018 -0.206 0.000 2.102 224 C CB -3.209 24.419 27.740 -0.186 0.000 1.311 224 C HN 0.834 nan 8.230 nan 0.000 0.689 225 S N -1.610 114.022 115.700 -0.113 0.000 2.078 225 S HA 0.645 5.121 4.470 0.010 0.000 0.168 225 S C -0.109 174.468 174.600 -0.038 0.000 1.542 225 S CA 0.341 58.509 58.200 -0.053 0.000 1.223 225 S CB 0.913 64.136 63.200 0.037 0.000 1.152 225 S HN 1.390 nan 8.310 nan 0.000 0.452 226 A N 3.453 126.235 122.820 -0.065 0.000 2.302 226 A HA 0.683 5.009 4.320 0.010 0.000 0.295 226 A C -2.232 175.294 177.584 -0.097 0.000 1.235 226 A CA -1.695 50.307 52.037 -0.059 0.000 0.876 226 A CB -0.247 18.720 19.000 -0.056 0.000 1.133 226 A HN 0.496 nan 8.150 nan 0.000 0.533 227 P HA 0.090 nan 4.420 nan 0.000 0.266 227 P C -0.261 176.912 177.300 -0.211 0.000 1.195 227 P CA 0.167 63.116 63.100 -0.250 0.000 0.768 227 P CB 0.622 32.274 31.700 -0.080 0.000 0.838 228 S N 2.467 117.970 115.700 -0.329 0.000 2.474 228 S HA 0.364 4.839 4.470 0.010 0.000 0.320 228 S C -0.315 174.296 174.600 0.019 0.000 1.067 228 S CA -0.291 57.848 58.200 -0.101 0.000 1.127 228 S CB -0.907 62.270 63.200 -0.039 0.000 0.971 228 S HN 0.843 nan 8.310 nan 0.000 0.472 229 N N 2.631 121.359 118.700 0.045 0.000 3.351 229 N HA 0.057 4.802 4.740 0.010 0.000 0.282 229 N C -0.233 175.361 175.510 0.140 0.000 1.898 229 N CA 1.048 54.147 53.050 0.081 0.000 2.037 229 N CB -1.332 37.200 38.487 0.076 0.000 0.724 229 N HN 1.197 nan 8.380 nan 0.000 0.535 230 G N 1.400 110.262 108.800 0.103 0.000 2.655 230 G HA2 0.096 4.062 3.960 0.010 0.000 0.680 230 G HA3 0.096 4.062 3.960 0.010 0.000 0.680 230 G C -1.575 173.404 174.900 0.131 0.000 1.302 230 G CA -0.244 44.919 45.100 0.106 0.000 0.872 230 G HN 0.932 nan 8.290 nan 0.000 0.540 231 D N -0.228 120.230 120.400 0.097 0.000 2.228 231 D HA 0.476 5.121 4.640 0.010 0.000 0.247 231 D C 1.196 177.555 176.300 0.098 0.000 0.995 231 D CA -0.735 53.323 54.000 0.097 0.000 0.903 231 D CB 1.286 42.123 40.800 0.062 0.000 1.205 231 D HN 0.382 nan 8.370 nan 0.000 0.459 232 R N 0.830 121.398 120.500 0.112 0.000 2.313 232 R HA 0.012 4.357 4.340 0.010 0.000 0.199 232 R C 0.718 177.051 176.300 0.056 0.000 0.958 232 R CA 0.160 56.318 56.100 0.097 0.000 1.047 232 R CB 0.135 30.495 30.300 0.101 0.000 0.955 232 R HN 0.275 nan 8.270 nan 0.000 0.481 233 K N 0.082 120.508 120.400 0.045 0.000 2.632 233 K HA 0.012 4.338 4.320 0.010 0.000 0.196 233 K C 1.167 177.751 176.600 -0.027 0.000 1.023 233 K CA 0.165 56.466 56.287 0.023 0.000 1.098 233 K CB -0.047 32.471 32.500 0.031 0.000 0.862 233 K HN 0.129 nan 8.250 nan 0.000 0.504 234 C N -0.863 118.413 119.300 -0.040 0.000 2.518 234 C HA 0.057 4.523 4.460 0.010 0.000 0.283 234 C C 1.795 176.619 174.990 -0.277 0.000 1.351 234 C CA 0.176 59.115 59.018 -0.133 0.000 1.745 234 C CB -0.412 27.270 27.740 -0.096 0.000 2.107 234 C HN 0.495 nan 8.230 nan 0.000 0.502 235 Y N -0.327 119.939 120.300 -0.056 0.000 2.526 235 Y HA 0.220 4.776 4.550 0.009 0.000 0.265 235 Y C 1.147 177.002 175.900 -0.076 0.000 1.092 235 Y CA -0.034 58.029 58.100 -0.063 0.000 1.277 235 Y CB -0.004 38.416 38.460 -0.066 0.000 1.228 235 Y HN 0.238 nan 8.280 nan 0.000 0.507 236 Q N 2.066 121.903 119.800 0.062 0.000 2.274 236 Q HA 0.098 4.444 4.340 0.010 0.000 0.280 236 Q C -0.439 175.532 176.000 -0.050 0.000 1.047 236 Q CA 0.110 55.911 55.803 -0.003 0.000 0.907 236 Q CB 0.627 29.382 28.738 0.029 0.000 1.171 236 Q HN 0.278 nan 8.270 nan 0.000 0.381 237 L N 5.479 126.596 121.223 -0.176 0.000 2.514 237 L HA 0.073 4.419 4.340 0.010 0.000 0.280 237 L C -1.861 174.984 176.870 -0.041 0.000 1.223 237 L CA -1.563 53.120 54.840 -0.262 0.000 0.864 237 L CB -0.306 41.282 42.059 -0.784 0.000 1.118 237 L HN 0.363 nan 8.230 nan 0.000 0.494 238 P HA 0.130 nan 4.420 nan 0.000 0.276 238 P C -2.225 175.325 177.300 0.416 0.000 1.230 238 P CA -1.643 61.567 63.100 0.184 0.000 0.776 238 P CB 0.459 32.230 31.700 0.118 0.000 0.888 239 P HA -0.206 nan 4.420 nan 0.000 0.217 239 P C 1.191 178.690 177.300 0.331 0.000 1.151 239 P CA 2.173 65.537 63.100 0.439 0.000 0.849 239 P CB -0.296 31.563 31.700 0.266 0.000 0.787 240 A N -0.977 121.992 122.820 0.248 0.000 2.238 240 A HA 0.280 4.606 4.320 0.010 0.000 0.210 240 A C 1.635 179.350 177.584 0.219 0.000 1.179 240 A CA 0.465 52.610 52.037 0.181 0.000 0.827 240 A CB -0.994 18.075 19.000 0.114 0.000 0.856 240 A HN 0.225 nan 8.150 nan 0.000 0.488 241 G N 0.094 109.072 108.800 0.298 0.000 2.924 241 G HA2 0.180 4.145 3.960 0.010 0.000 0.273 241 G HA3 0.180 4.145 3.960 0.010 0.000 0.273 241 G C 0.852 175.927 174.900 0.293 0.000 0.734 241 G CA -0.028 45.215 45.100 0.238 0.000 2.065 241 G HN 0.514 nan 8.290 nan 0.000 0.580 242 R N 1.116 121.759 120.500 0.240 0.000 2.073 242 R HA -0.039 4.307 4.340 0.010 0.000 0.229 242 R C 2.571 178.963 176.300 0.154 0.000 1.120 242 R CA 1.464 57.700 56.100 0.226 0.000 0.967 242 R CB -0.412 29.981 30.300 0.156 0.000 0.862 242 R HN 0.446 nan 8.270 nan 0.000 0.436 243 G N 1.383 110.248 108.800 0.108 0.000 2.446 243 G HA2 -0.245 3.721 3.960 0.010 0.000 0.217 243 G HA3 -0.245 3.721 3.960 0.010 0.000 0.217 243 G C 1.493 176.429 174.900 0.059 0.000 1.168 243 G CA 0.711 45.855 45.100 0.073 0.000 0.771 243 G HN 0.244 nan 8.290 nan 0.000 0.551 244 L N 0.671 121.926 121.223 0.053 0.000 2.046 244 L HA -0.024 4.322 4.340 0.010 0.000 0.208 244 L C 3.408 180.279 176.870 0.001 0.000 1.077 244 L CA 0.985 55.834 54.840 0.015 0.000 0.747 244 L CB -0.354 41.699 42.059 -0.011 0.000 0.896 244 L HN 0.300 nan 8.230 nan 0.000 0.432 245 A N 0.154 122.989 122.820 0.026 0.000 1.902 245 A HA -0.219 4.107 4.320 0.010 0.000 0.217 245 A C 2.383 180.004 177.584 0.062 0.000 1.181 245 A CA 1.599 53.650 52.037 0.024 0.000 0.623 245 A CB -0.471 18.653 19.000 0.208 0.000 0.818 245 A HN 0.325 nan 8.150 nan 0.000 0.443 246 R N -0.771 119.778 120.500 0.082 0.000 2.096 246 R HA -0.074 4.271 4.340 0.010 0.000 0.235 246 R C 2.426 178.752 176.300 0.044 0.000 1.127 246 R CA 1.545 57.686 56.100 0.068 0.000 0.968 246 R CB -0.259 30.082 30.300 0.069 0.000 0.861 246 R HN 0.502 nan 8.270 nan 0.000 0.440 247 R N 0.074 120.595 120.500 0.034 0.000 2.115 247 R HA 0.007 4.353 4.340 0.010 0.000 0.226 247 R C 2.268 178.579 176.300 0.018 0.000 1.100 247 R CA 1.149 57.263 56.100 0.024 0.000 0.980 247 R CB -0.214 30.098 30.300 0.019 0.000 0.875 247 R HN 0.182 nan 8.270 nan 0.000 0.445 248 A N 1.182 124.009 122.820 0.012 0.000 1.930 248 A HA -0.080 4.245 4.320 0.010 0.000 0.217 248 A C 2.126 179.720 177.584 0.016 0.000 1.175 248 A CA 0.952 52.993 52.037 0.007 0.000 0.627 248 A CB -0.383 18.607 19.000 -0.017 0.000 0.815 248 A HN 0.148 nan 8.150 nan 0.000 0.443 249 L N -0.848 120.391 121.223 0.026 0.000 2.017 249 L HA -0.209 4.137 4.340 0.010 0.000 0.208 249 L C 2.663 179.548 176.870 0.025 0.000 1.073 249 L CA 1.917 56.777 54.840 0.033 0.000 0.745 249 L CB -0.422 41.666 42.059 0.048 0.000 0.894 249 L HN 0.577 nan 8.230 nan 0.000 0.432 250 E N 0.429 120.644 120.200 0.024 0.000 2.077 250 E HA -0.265 4.091 4.350 0.010 0.000 0.193 250 E C 2.281 178.889 176.600 0.013 0.000 0.989 250 E CA 1.254 57.664 56.400 0.018 0.000 0.800 250 E CB -0.087 29.625 29.700 0.019 0.000 0.746 250 E HN 0.218 nan 8.360 nan 0.000 0.452 251 R N 0.291 120.798 120.500 0.013 0.000 2.082 251 R HA -0.186 4.160 4.340 0.010 0.000 0.234 251 R C 1.485 177.789 176.300 0.006 0.000 1.136 251 R CA 2.154 58.260 56.100 0.010 0.000 0.935 251 R CB -0.475 29.832 30.300 0.013 0.000 0.842 251 R HN 0.187 nan 8.270 nan 0.000 0.430 252 D N 0.459 120.864 120.400 0.009 0.000 2.149 252 D HA -0.222 4.424 4.640 0.010 0.000 0.198 252 D C 1.867 178.164 176.300 -0.004 0.000 0.990 252 D CA 1.618 55.621 54.000 0.005 0.000 0.839 252 D CB -0.240 40.569 40.800 0.016 0.000 0.948 252 D HN 0.336 nan 8.370 nan 0.000 0.460 253 M N 0.453 120.052 119.600 -0.002 0.000 2.086 253 M HA -0.199 4.287 4.480 0.010 0.000 0.261 253 M C 2.110 178.400 176.300 -0.016 0.000 1.067 253 M CA 1.809 57.102 55.300 -0.012 0.000 1.116 253 M CB -0.042 32.557 32.600 -0.002 0.000 1.348 253 M HN 0.032 nan 8.290 nan 0.000 0.407 254 S N -0.195 115.500 115.700 -0.008 0.000 2.447 254 S HA -0.136 4.340 4.470 0.010 0.000 0.233 254 S C 1.349 175.941 174.600 -0.013 0.000 1.006 254 S CA 1.411 59.606 58.200 -0.009 0.000 0.957 254 S CB -0.573 62.625 63.200 -0.003 0.000 0.773 254 S HN 0.689 nan 8.310 nan 0.000 0.507 255 E N 0.029 120.221 120.200 -0.013 0.000 2.489 255 E HA 0.247 4.603 4.350 0.010 0.000 0.193 255 E C 1.171 177.756 176.600 -0.026 0.000 1.057 255 E CA 0.307 56.697 56.400 -0.016 0.000 0.866 255 E CB 0.050 29.743 29.700 -0.012 0.000 0.916 255 E HN 0.731 nan 8.360 nan 0.000 0.500 256 G N 1.041 109.820 108.800 -0.035 0.000 2.192 256 G HA2 -0.219 3.747 3.960 0.010 0.000 0.193 256 G HA3 -0.219 3.747 3.960 0.010 0.000 0.193 256 G C 0.375 175.224 174.900 -0.085 0.000 0.999 256 G CA -0.217 44.851 45.100 -0.054 0.000 0.659 256 G HN 0.399 nan 8.290 nan 0.000 0.503 257 A N 0.477 123.252 122.820 -0.074 0.000 2.511 257 A HA 0.509 4.835 4.320 0.010 0.000 0.242 257 A C 1.063 178.534 177.584 -0.188 0.000 1.069 257 A CA 0.950 52.925 52.037 -0.103 0.000 0.763 257 A CB 0.256 19.230 19.000 -0.044 0.000 1.001 257 A HN 0.233 nan 8.150 nan 0.000 0.498 258 D N 1.338 121.505 120.400 -0.389 0.000 2.346 258 D HA 0.212 4.858 4.640 0.010 0.000 0.206 258 D C 0.805 176.868 176.300 -0.395 0.000 1.001 258 D CA 1.413 55.035 54.000 -0.630 0.000 0.871 258 D CB 0.616 40.573 40.800 -1.405 0.000 0.943 258 D HN 0.722 nan 8.370 nan 0.000 0.518 259 G N 0.766 109.496 108.800 -0.117 0.000 2.646 259 G HA2 0.508 4.474 3.960 0.010 0.000 0.291 259 G HA3 0.508 4.474 3.960 0.010 0.000 0.291 259 G C -1.650 173.326 174.900 0.127 0.000 1.445 259 G CA -0.730 44.497 45.100 0.212 0.000 0.814 259 G HN 0.069 nan 8.290 nan 0.000 0.495 260 I N -1.960 118.663 120.570 0.088 0.000 2.828 260 I HA 0.844 5.020 4.170 0.010 0.000 0.302 260 I C -1.155 174.961 176.117 -0.001 0.000 1.101 260 I CA -1.390 59.934 61.300 0.040 0.000 1.031 260 I CB 2.205 40.228 38.000 0.040 0.000 1.231 260 I HN 0.446 nan 8.210 nan 0.000 0.427 261 I N 4.720 125.263 120.570 -0.045 0.000 2.474 261 I HA 0.545 4.720 4.170 0.010 0.000 0.294 261 I C -0.919 175.209 176.117 0.018 0.000 1.005 261 I CA -1.119 60.128 61.300 -0.089 0.000 1.113 261 I CB 2.113 39.911 38.000 -0.335 0.000 1.289 261 I HN 0.364 nan 8.210 nan 0.000 0.436 262 V N 6.474 126.415 119.914 0.044 0.000 2.384 262 V HA 0.471 4.597 4.120 0.010 0.000 0.287 262 V C -0.204 175.972 176.094 0.136 0.000 1.020 262 V CA -0.583 61.785 62.300 0.114 0.000 0.850 262 V CB 1.400 33.291 31.823 0.115 0.000 0.987 262 V HN 0.691 nan 8.190 nan 0.000 0.436 263 K N 6.606 127.113 120.400 0.178 0.000 2.535 263 K HA 0.563 4.889 4.320 0.010 0.000 0.251 263 K C -3.080 173.575 176.600 0.091 0.000 0.942 263 K CA -1.647 54.739 56.287 0.166 0.000 0.798 263 K CB 3.298 35.916 32.500 0.197 0.000 1.267 263 K HN 0.300 nan 8.250 nan 0.000 0.434 264 P HA 0.040 nan 4.420 nan 0.000 0.285 264 P C -0.047 177.407 177.300 0.257 0.000 1.282 264 P CA -0.164 63.027 63.100 0.150 0.000 0.778 264 P CB 0.650 32.486 31.700 0.226 0.000 1.222 265 S N -2.693 113.181 115.700 0.290 0.000 2.826 265 S HA -0.009 4.467 4.470 0.010 0.000 0.193 265 S C 1.847 176.667 174.600 0.367 0.000 0.838 265 S CA 0.712 59.011 58.200 0.165 0.000 0.844 265 S CB -1.591 61.396 63.200 -0.355 0.000 0.816 265 S HN 0.302 nan 8.310 nan 0.000 0.626 266 T N 2.276 117.166 114.554 0.560 0.000 2.653 266 T HA -0.058 4.297 4.350 0.010 0.000 0.268 266 T C 1.177 175.945 174.700 0.114 0.000 1.035 266 T CA 1.922 64.272 62.100 0.416 0.000 1.154 266 T CB -0.726 68.377 68.868 0.391 0.000 0.862 266 T HN 0.360 nan 8.240 nan 0.000 0.441 267 F N -0.285 119.718 119.950 0.087 0.000 2.771 267 F HA 0.152 4.684 4.527 0.009 0.000 0.299 267 F C 0.620 176.010 175.800 -0.684 0.000 1.177 267 F CA 0.165 58.025 58.000 -0.234 0.000 1.450 267 F CB -0.228 38.626 39.000 -0.245 0.000 1.114 267 F HN 0.239 nan 8.300 nan 0.000 0.587 268 Y N -1.727 118.621 120.300 0.080 0.000 2.742 268 Y HA 0.266 4.821 4.550 0.008 0.000 0.248 268 Y C 1.259 177.166 175.900 0.011 0.000 1.132 268 Y CA -0.573 57.500 58.100 -0.045 0.000 1.142 268 Y CB -0.456 37.925 38.460 -0.132 0.000 1.222 268 Y HN -0.093 nan 8.280 nan 0.000 0.575 269 L N 0.562 121.840 121.223 0.091 0.000 2.127 269 L HA -0.267 4.078 4.340 0.010 0.000 0.211 269 L C 2.168 179.083 176.870 0.075 0.000 1.089 269 L CA 1.940 56.843 54.840 0.105 0.000 0.757 269 L CB -0.221 41.885 42.059 0.079 0.000 0.899 269 L HN 0.425 nan 8.230 nan 0.000 0.434 270 D N 0.174 120.596 120.400 0.035 0.000 2.178 270 D HA -0.202 4.444 4.640 0.010 0.000 0.202 270 D C 2.025 178.373 176.300 0.080 0.000 0.974 270 D CA 1.094 55.118 54.000 0.040 0.000 0.841 270 D CB -0.185 40.621 40.800 0.010 0.000 0.953 270 D HN 0.270 nan 8.370 nan 0.000 0.478 271 I N 0.736 121.375 120.570 0.116 0.000 2.394 271 I HA -0.115 4.061 4.170 0.010 0.000 0.251 271 I C 2.606 178.813 176.117 0.150 0.000 1.136 271 I CA 0.601 62.005 61.300 0.173 0.000 1.425 271 I CB -0.729 37.436 38.000 0.274 0.000 1.079 271 I HN 0.036 nan 8.210 nan 0.000 0.425 272 M N -0.178 119.501 119.600 0.132 0.000 2.175 272 M HA -0.197 4.288 4.480 0.010 0.000 0.264 272 M C 2.324 178.674 176.300 0.085 0.000 1.063 272 M CA 1.349 56.712 55.300 0.106 0.000 1.119 272 M CB -0.292 32.370 32.600 0.104 0.000 1.377 272 M HN 0.033 nan 8.290 nan 0.000 0.415 273 R N 1.019 121.567 120.500 0.080 0.000 2.096 273 R HA -0.127 4.218 4.340 0.010 0.000 0.235 273 R C 1.423 177.760 176.300 0.061 0.000 1.127 273 R CA 1.727 57.864 56.100 0.062 0.000 0.968 273 R CB -0.905 29.426 30.300 0.052 0.000 0.861 273 R HN 0.318 nan 8.270 nan 0.000 0.440 274 D N -0.227 120.218 120.400 0.074 0.000 2.117 274 D HA -0.063 4.583 4.640 0.010 0.000 0.198 274 D C 1.595 177.936 176.300 0.069 0.000 0.982 274 D CA 1.680 55.724 54.000 0.073 0.000 0.828 274 D CB -0.176 40.680 40.800 0.093 0.000 0.967 274 D HN 0.324 nan 8.370 nan 0.000 0.464 275 A N 0.943 123.810 122.820 0.078 0.000 1.972 275 A HA -0.163 4.162 4.320 0.010 0.000 0.219 275 A C 2.290 179.905 177.584 0.053 0.000 1.169 275 A CA 2.119 54.197 52.037 0.068 0.000 0.635 275 A CB -0.572 18.474 19.000 0.076 0.000 0.810 275 A HN 0.309 nan 8.150 nan 0.000 0.446 276 S N -0.576 115.155 115.700 0.052 0.000 2.442 276 S HA -0.133 4.343 4.470 0.010 0.000 0.236 276 S C 1.527 176.149 174.600 0.036 0.000 1.007 276 S CA 1.399 59.624 58.200 0.042 0.000 0.965 276 S CB -0.188 63.038 63.200 0.042 0.000 0.773 276 S HN 0.556 nan 8.310 nan 0.000 0.504 277 E N 1.259 121.482 120.200 0.038 0.000 2.099 277 E HA 0.225 4.581 4.350 0.010 0.000 0.191 277 E C 2.145 178.763 176.600 0.030 0.000 0.962 277 E CA 0.699 57.118 56.400 0.032 0.000 0.826 277 E CB -0.454 29.266 29.700 0.033 0.000 0.788 277 E HN 0.567 nan 8.360 nan 0.000 0.461 278 I N 0.631 121.222 120.570 0.035 0.000 2.179 278 I HA -0.223 3.953 4.170 0.010 0.000 0.242 278 I C 1.391 177.524 176.117 0.027 0.000 1.088 278 I CA 0.879 62.198 61.300 0.032 0.000 1.357 278 I CB -0.020 38.003 38.000 0.038 0.000 1.051 278 I HN 0.001 nan 8.210 nan 0.000 0.409 279 C N 1.985 121.303 119.300 0.031 0.000 2.352 279 C HA 0.125 4.591 4.460 0.010 0.000 0.321 279 C C 2.145 177.151 174.990 0.026 0.000 1.407 279 C CA -0.938 58.096 59.018 0.027 0.000 1.783 279 C CB -1.720 26.038 27.740 0.031 0.000 2.698 279 C HN 0.462 nan 8.230 nan 0.000 0.555 280 K N 0.494 120.908 120.400 0.024 0.000 2.160 280 K HA -0.181 4.145 4.320 0.010 0.000 0.206 280 K C 0.580 177.192 176.600 0.020 0.000 1.047 280 K CA 1.702 58.003 56.287 0.022 0.000 0.930 280 K CB -0.102 32.410 32.500 0.020 0.000 0.720 280 K HN 0.375 nan 8.250 nan 0.000 0.450 281 D N 0.744 121.154 120.400 0.017 0.000 2.340 281 D HA 0.150 4.796 4.640 0.010 0.000 0.220 281 D C 0.390 176.702 176.300 0.020 0.000 1.039 281 D CA 0.348 54.358 54.000 0.015 0.000 0.866 281 D CB 0.226 41.032 40.800 0.009 0.000 0.913 281 D HN 0.222 nan 8.370 nan 0.000 0.523 282 L N 0.881 122.120 121.223 0.026 0.000 2.333 282 L HA 0.412 4.758 4.340 0.010 0.000 0.269 282 L C -2.403 174.502 176.870 0.059 0.000 1.010 282 L CA -2.177 52.688 54.840 0.041 0.000 0.818 282 L CB 1.764 43.841 42.059 0.029 0.000 1.306 282 L HN -0.397 nan 8.230 nan 0.000 0.430 283 P HA 0.251 nan 4.420 nan 0.000 0.271 283 P C -0.833 176.505 177.300 0.063 0.000 1.220 283 P CA 0.189 63.334 63.100 0.075 0.000 0.768 283 P CB 0.580 32.340 31.700 0.101 0.000 0.848 284 I N 2.939 123.526 120.570 0.029 0.000 2.377 284 I HA 0.303 4.479 4.170 0.010 0.000 0.293 284 I C 0.083 176.190 176.117 -0.018 0.000 0.987 284 I CA -0.624 60.687 61.300 0.018 0.000 1.185 284 I CB 1.339 39.354 38.000 0.026 0.000 1.341 284 I HN 0.333 nan 8.210 nan 0.000 0.455 285 C N 6.200 125.476 119.300 -0.040 0.000 2.417 285 C HA 0.855 5.320 4.460 0.010 0.000 0.324 285 C C 0.338 175.259 174.990 -0.115 0.000 1.240 285 C CA -0.299 58.662 59.018 -0.095 0.000 1.632 285 C CB 0.455 28.120 27.740 -0.125 0.000 2.241 285 C HN 0.843 nan 8.230 nan 0.000 0.499 286 A N 4.855 127.558 122.820 -0.195 0.000 2.305 286 A HA 0.578 4.903 4.320 0.010 0.000 0.322 286 A C -1.226 176.188 177.584 -0.282 0.000 1.187 286 A CA -0.324 51.525 52.037 -0.314 0.000 0.825 286 A CB 0.381 18.970 19.000 -0.685 0.000 1.164 286 A HN 1.020 nan 8.150 nan 0.000 0.498 287 Y N 2.945 123.097 120.300 -0.246 0.000 2.478 287 Y HA 0.223 4.778 4.550 0.009 0.000 0.329 287 Y C 0.452 176.337 175.900 -0.026 0.000 0.967 287 Y CA -0.433 57.601 58.100 -0.109 0.000 1.255 287 Y CB 0.458 38.927 38.460 0.014 0.000 1.103 287 Y HN 0.817 nan 8.280 nan 0.000 0.497 288 H N 7.090 126.256 119.070 0.159 0.000 3.224 288 H HA 0.167 4.729 4.556 0.009 0.000 0.265 288 H C 0.033 175.691 175.328 0.550 0.000 1.461 288 H CA -0.461 55.767 56.048 0.299 0.000 1.509 288 H CB -0.016 29.934 29.762 0.313 0.000 1.686 288 H HN 0.648 nan 8.280 nan 0.000 0.514 289 V N 2.648 122.794 119.914 0.387 0.000 3.332 289 V HA -0.106 4.019 4.120 0.010 0.000 0.305 289 V C 1.563 177.877 176.094 0.366 0.000 1.114 289 V CA 0.492 62.988 62.300 0.326 0.000 1.194 289 V CB 0.966 32.849 31.823 0.101 0.000 1.027 289 V HN 0.821 nan 8.190 nan 0.000 0.492 290 S N 2.370 118.339 115.700 0.450 0.000 2.372 290 S HA -0.147 4.329 4.470 0.010 0.000 0.227 290 S C 1.932 176.667 174.600 0.224 0.000 1.044 290 S CA 1.589 59.988 58.200 0.331 0.000 1.050 290 S CB -1.569 61.765 63.200 0.223 0.000 0.901 290 S HN 1.645 nan 8.310 nan 0.000 0.447 291 G N 1.391 110.265 108.800 0.122 0.000 2.418 291 G HA2 -0.144 3.822 3.960 0.010 0.000 0.217 291 G HA3 -0.144 3.822 3.960 0.010 0.000 0.217 291 G C 1.400 176.330 174.900 0.051 0.000 1.158 291 G CA 0.852 45.975 45.100 0.038 0.000 0.771 291 G HN 0.682 nan 8.290 nan 0.000 0.545 292 E N -0.827 119.406 120.200 0.054 0.000 2.072 292 E HA -0.091 4.265 4.350 0.010 0.000 0.190 292 E C 2.029 178.698 176.600 0.115 0.000 0.982 292 E CA 0.728 57.193 56.400 0.109 0.000 0.803 292 E CB -0.281 29.492 29.700 0.122 0.000 0.755 292 E HN 0.623 nan 8.360 nan 0.000 0.453 293 Y N 1.214 121.444 120.300 -0.117 0.000 2.145 293 Y HA -0.257 4.298 4.550 0.009 0.000 0.286 293 Y C 2.279 178.347 175.900 0.280 0.000 1.145 293 Y CA 1.513 59.708 58.100 0.158 0.000 1.148 293 Y CB -0.094 38.557 38.460 0.318 0.000 0.981 293 Y HN 0.012 nan 8.280 nan 0.000 0.507 294 A N 0.566 123.445 122.820 0.098 0.000 1.969 294 A HA -0.193 4.133 4.320 0.010 0.000 0.218 294 A C 2.375 179.986 177.584 0.046 0.000 1.169 294 A CA 1.524 53.559 52.037 -0.004 0.000 0.635 294 A CB -0.864 18.152 19.000 0.027 0.000 0.810 294 A HN 0.724 nan 8.150 nan 0.000 0.445 295 M N -0.485 119.167 119.600 0.086 0.000 2.159 295 M HA -0.078 4.408 4.480 0.010 0.000 0.263 295 M C 1.711 178.077 176.300 0.110 0.000 1.063 295 M CA 1.555 56.917 55.300 0.104 0.000 1.110 295 M CB -0.249 32.438 32.600 0.145 0.000 1.374 295 M HN 0.397 nan 8.290 nan 0.000 0.411 296 L N -0.953 120.344 121.223 0.123 0.000 2.056 296 L HA -0.227 4.118 4.340 0.010 0.000 0.207 296 L C 2.675 179.535 176.870 -0.016 0.000 1.078 296 L CA 1.054 55.940 54.840 0.077 0.000 0.749 296 L CB -1.366 40.767 42.059 0.123 0.000 0.901 296 L HN 0.421 nan 8.230 nan 0.000 0.433 297 H N -0.086 118.959 119.070 -0.041 0.000 2.353 297 H HA -0.118 4.444 4.556 0.010 0.000 0.300 297 H C 2.259 177.570 175.328 -0.028 0.000 1.090 297 H CA 1.581 57.588 56.048 -0.069 0.000 1.327 297 H CB 0.021 29.672 29.762 -0.186 0.000 1.383 297 H HN 0.342 nan 8.280 nan 0.000 0.508 298 A N 1.174 124.055 122.820 0.102 0.000 1.865 298 A HA -0.143 4.183 4.320 0.010 0.000 0.217 298 A C 2.722 180.337 177.584 0.052 0.000 1.191 298 A CA 2.057 54.132 52.037 0.062 0.000 0.623 298 A CB -0.971 18.057 19.000 0.047 0.000 0.826 298 A HN 0.446 nan 8.150 nan 0.000 0.444 299 A N -0.390 122.462 122.820 0.053 0.000 1.933 299 A HA 0.168 4.493 4.320 0.010 0.000 0.218 299 A C 2.471 180.075 177.584 0.033 0.000 1.175 299 A CA 2.096 54.159 52.037 0.043 0.000 0.628 299 A CB -0.925 18.105 19.000 0.051 0.000 0.814 299 A HN 1.066 nan 8.150 nan 0.000 0.444 300 A N -0.101 122.738 122.820 0.032 0.000 1.898 300 A HA -0.145 4.181 4.320 0.010 0.000 0.216 300 A C 1.880 179.486 177.584 0.036 0.000 1.181 300 A CA 1.625 53.677 52.037 0.025 0.000 0.620 300 A CB -0.517 18.491 19.000 0.014 0.000 0.819 300 A HN 0.609 nan 8.150 nan 0.000 0.442 301 E N -0.443 119.787 120.200 0.051 0.000 2.118 301 E HA -0.209 4.147 4.350 0.010 0.000 0.195 301 E C 1.745 178.363 176.600 0.030 0.000 0.992 301 E CA 1.522 57.949 56.400 0.045 0.000 0.804 301 E CB -0.101 29.627 29.700 0.047 0.000 0.741 301 E HN 0.624 nan 8.360 nan 0.000 0.458 302 K N 0.108 120.525 120.400 0.028 0.000 2.522 302 K HA 0.026 4.351 4.320 0.010 0.000 0.194 302 K C 0.773 177.383 176.600 0.016 0.000 1.026 302 K CA 0.749 57.048 56.287 0.021 0.000 1.119 302 K CB -0.050 32.463 32.500 0.021 0.000 0.856 302 K HN 0.150 nan 8.250 nan 0.000 0.513 303 G N 0.194 109.004 108.800 0.016 0.000 2.233 303 G HA2 -0.265 3.701 3.960 0.010 0.000 0.270 303 G HA3 -0.265 3.701 3.960 0.010 0.000 0.270 303 G C 0.655 175.559 174.900 0.007 0.000 1.011 303 G CA 0.478 45.584 45.100 0.010 0.000 0.762 303 G HN 0.246 nan 8.290 nan 0.000 0.511 304 V N -0.913 119.008 119.914 0.012 0.000 2.719 304 V HA 0.241 4.367 4.120 0.010 0.000 0.252 304 V C 1.503 177.600 176.094 0.006 0.000 1.065 304 V CA 1.888 64.195 62.300 0.011 0.000 1.086 304 V CB 0.010 31.845 31.823 0.019 0.000 0.700 304 V HN 1.326 nan 8.190 nan 0.000 0.467 305 V N -3.238 116.679 119.914 0.005 0.000 3.258 305 V HA 0.592 4.718 4.120 0.010 0.000 0.299 305 V C -1.699 174.389 176.094 -0.011 0.000 1.376 305 V CA -1.291 61.007 62.300 -0.004 0.000 1.063 305 V CB 2.160 33.984 31.823 0.002 0.000 1.103 305 V HN 0.116 nan 8.190 nan 0.000 0.451 306 D N 0.708 121.092 120.400 -0.027 0.000 2.274 306 D HA 0.459 5.104 4.640 0.010 0.000 0.239 306 D C 0.740 177.008 176.300 -0.053 0.000 1.104 306 D CA -0.411 53.564 54.000 -0.042 0.000 0.840 306 D CB 1.741 42.501 40.800 -0.066 0.000 1.100 306 D HN 0.702 nan 8.370 nan 0.000 0.477 307 L N 5.115 126.313 121.223 -0.042 0.000 1.963 307 L HA -0.195 4.150 4.340 0.010 0.000 0.220 307 L C 2.162 178.979 176.870 -0.089 0.000 1.076 307 L CA 2.114 56.927 54.840 -0.044 0.000 0.772 307 L CB -0.630 41.426 42.059 -0.006 0.000 0.892 307 L HN 0.640 nan 8.230 nan 0.000 0.435 308 K N -1.814 118.457 120.400 -0.216 0.000 2.032 308 K HA -0.189 4.137 4.320 0.010 0.000 0.209 308 K C 1.860 178.268 176.600 -0.320 0.000 1.048 308 K CA 2.073 57.975 56.287 -0.641 0.000 0.927 308 K CB -0.294 31.676 32.500 -0.883 0.000 0.712 308 K HN 0.454 nan 8.250 nan 0.000 0.441 309 T N 1.462 115.896 114.554 -0.199 0.000 2.614 309 T HA -0.167 4.189 4.350 0.010 0.000 0.263 309 T C 1.786 176.480 174.700 -0.011 0.000 1.055 309 T CA 1.538 63.575 62.100 -0.104 0.000 1.162 309 T CB -0.271 68.534 68.868 -0.106 0.000 0.863 309 T HN 0.197 nan 8.240 nan 0.000 0.414 310 I N 1.443 122.001 120.570 -0.020 0.000 2.454 310 I HA -0.038 4.138 4.170 0.010 0.000 0.254 310 I C 2.416 178.558 176.117 0.041 0.000 1.156 310 I CA 0.533 61.842 61.300 0.015 0.000 1.433 310 I CB -0.691 37.321 38.000 0.020 0.000 1.082 310 I HN 0.206 nan 8.210 nan 0.000 0.432 311 A N -0.486 122.344 122.820 0.017 0.000 1.930 311 A HA -0.191 4.135 4.320 0.010 0.000 0.217 311 A C 2.190 179.787 177.584 0.021 0.000 1.175 311 A CA 1.582 53.618 52.037 -0.001 0.000 0.627 311 A CB -1.106 17.874 19.000 -0.033 0.000 0.815 311 A HN 0.409 nan 8.150 nan 0.000 0.443 312 F N -0.324 119.638 119.950 0.020 0.000 2.163 312 F HA -0.061 4.471 4.527 0.009 0.000 0.297 312 F C 2.395 178.210 175.800 0.025 0.000 1.094 312 F CA 1.716 59.784 58.000 0.113 0.000 1.290 312 F CB -0.103 38.888 39.000 -0.014 0.000 1.017 312 F HN 0.344 nan 8.300 nan 0.000 0.483 313 E N 0.149 120.436 120.200 0.145 0.000 2.051 313 E HA -0.222 4.134 4.350 0.010 0.000 0.192 313 E C 2.316 178.876 176.600 -0.067 0.000 0.991 313 E CA 1.701 58.122 56.400 0.034 0.000 0.799 313 E CB -0.076 29.629 29.700 0.007 0.000 0.748 313 E HN 0.396 nan 8.360 nan 0.000 0.449 314 S N -0.288 115.358 115.700 -0.090 0.000 2.356 314 S HA -0.201 4.275 4.470 0.010 0.000 0.223 314 S C 1.836 175.921 174.600 -0.858 0.000 1.032 314 S CA 1.377 59.399 58.200 -0.297 0.000 1.005 314 S CB -0.595 62.548 63.200 -0.095 0.000 0.867 314 S HN 0.357 nan 8.310 nan 0.000 0.449 315 H N 1.494 120.100 119.070 -0.773 0.000 2.389 315 H HA 0.171 4.734 4.556 0.010 0.000 0.299 315 H C 2.372 177.406 175.328 -0.490 0.000 1.081 315 H CA 1.644 57.193 56.048 -0.832 0.000 1.345 315 H CB -0.510 28.971 29.762 -0.469 0.000 1.393 315 H HN 0.538 nan 8.280 nan 0.000 0.520 316 Q N -0.523 119.194 119.800 -0.139 0.000 2.297 316 Q HA -0.032 4.313 4.340 0.010 0.000 0.204 316 Q C 2.387 178.339 176.000 -0.080 0.000 0.962 316 Q CA 0.859 56.638 55.803 -0.040 0.000 0.879 316 Q CB 0.054 28.820 28.738 0.046 0.000 0.947 316 Q HN 0.564 nan 8.270 nan 0.000 0.462 317 G N -0.135 108.545 108.800 -0.199 0.000 2.408 317 G HA2 -0.199 3.767 3.960 0.010 0.000 0.217 317 G HA3 -0.199 3.767 3.960 0.010 0.000 0.217 317 G C 1.067 175.968 174.900 0.002 0.000 1.150 317 G CA 0.261 45.284 45.100 -0.130 0.000 0.776 317 G HN 0.297 nan 8.290 nan 0.000 0.542 318 F N 0.581 120.519 119.950 -0.019 0.000 2.102 318 F HA 0.007 4.539 4.527 0.008 0.000 0.298 318 F C 2.618 178.404 175.800 -0.023 0.000 1.105 318 F CA 0.257 58.236 58.000 -0.036 0.000 1.239 318 F CB -0.264 38.672 39.000 -0.106 0.000 0.991 318 F HN 0.018 nan 8.300 nan 0.000 0.474 319 L N 0.022 121.335 121.223 0.149 0.000 2.083 319 L HA -0.206 4.140 4.340 0.010 0.000 0.209 319 L C 2.607 179.516 176.870 0.063 0.000 1.083 319 L CA 1.238 56.127 54.840 0.082 0.000 0.752 319 L CB -0.734 41.355 42.059 0.050 0.000 0.899 319 L HN 0.136 nan 8.230 nan 0.000 0.433 320 R N 0.779 121.311 120.500 0.052 0.000 2.081 320 R HA -0.146 4.200 4.340 0.010 0.000 0.235 320 R C 2.177 178.506 176.300 0.048 0.000 1.131 320 R CA 1.438 57.561 56.100 0.038 0.000 0.960 320 R CB -0.200 30.112 30.300 0.019 0.000 0.856 320 R HN 0.328 nan 8.270 nan 0.000 0.436 321 A N -0.696 122.167 122.820 0.072 0.000 2.216 321 A HA 0.108 4.434 4.320 0.010 0.000 0.214 321 A C 1.395 179.021 177.584 0.070 0.000 1.160 321 A CA 1.215 53.298 52.037 0.076 0.000 0.725 321 A CB -0.180 18.884 19.000 0.107 0.000 0.784 321 A HN 0.657 nan 8.150 nan 0.000 0.472 322 G N -2.771 106.068 108.800 0.065 0.000 2.229 322 G HA2 0.194 4.160 3.960 0.010 0.000 0.189 322 G HA3 0.194 4.160 3.960 0.010 0.000 0.189 322 G C 0.403 175.331 174.900 0.047 0.000 1.000 322 G CA 0.053 45.184 45.100 0.051 0.000 0.663 322 G HN 1.448 nan 8.290 nan 0.000 0.493 323 A N 0.515 123.370 122.820 0.058 0.000 2.351 323 A HA 0.727 5.053 4.320 0.010 0.000 0.257 323 A C 1.221 178.819 177.584 0.022 0.000 1.087 323 A CA 0.822 52.879 52.037 0.033 0.000 0.798 323 A CB 0.253 19.268 19.000 0.026 0.000 1.033 323 A HN 1.201 nan 8.150 nan 0.000 0.488 324 R N 0.881 121.378 120.500 -0.005 0.000 2.549 324 R HA 0.501 4.847 4.340 0.010 0.000 0.344 324 R C -1.045 175.225 176.300 -0.050 0.000 0.979 324 R CA -0.141 55.949 56.100 -0.018 0.000 1.140 324 R CB -0.063 30.229 30.300 -0.015 0.000 1.377 324 R HN 0.475 nan 8.270 nan 0.000 0.541 325 L N 1.461 122.645 121.223 -0.065 0.000 2.434 325 L HA 0.626 4.972 4.340 0.010 0.000 0.260 325 L C -1.084 175.712 176.870 -0.124 0.000 0.983 325 L CA -1.162 53.615 54.840 -0.105 0.000 0.820 325 L CB 2.859 44.840 42.059 -0.130 0.000 1.361 325 L HN 0.042 nan 8.230 nan 0.000 0.410 326 I N 3.115 123.599 120.570 -0.144 0.000 2.548 326 I HA 0.379 4.555 4.170 0.010 0.000 0.287 326 I C -0.795 175.196 176.117 -0.210 0.000 1.103 326 I CA -0.324 60.866 61.300 -0.184 0.000 1.049 326 I CB 2.549 40.470 38.000 -0.131 0.000 1.232 326 I HN 0.406 nan 8.210 nan 0.000 0.429 327 I N 5.125 125.506 120.570 -0.315 0.000 2.291 327 I HA 0.310 4.486 4.170 0.010 0.000 0.290 327 I C 0.144 176.016 176.117 -0.407 0.000 1.050 327 I CA 0.206 61.238 61.300 -0.446 0.000 1.245 327 I CB 1.290 38.793 38.000 -0.828 0.000 1.405 327 I HN 0.563 nan 8.210 nan 0.000 0.478 328 T N 4.059 118.490 114.554 -0.206 0.000 2.900 328 T HA 0.372 4.728 4.350 0.010 0.000 0.303 328 T C 0.257 174.952 174.700 -0.009 0.000 1.142 328 T CA -0.326 61.766 62.100 -0.014 0.000 1.007 328 T CB 0.937 70.025 68.868 0.368 0.000 1.156 328 T HN 0.378 nan 8.240 nan 0.000 0.490 329 Y N 2.256 122.654 120.300 0.164 0.000 2.546 329 Y HA 0.338 4.894 4.550 0.010 0.000 0.287 329 Y C 1.794 177.750 175.900 0.095 0.000 1.158 329 Y CA 0.172 58.304 58.100 0.052 0.000 1.307 329 Y CB 0.134 38.178 38.460 -0.694 0.000 1.036 329 Y HN 0.406 nan 8.280 nan 0.000 0.532 330 L N -0.767 120.649 121.223 0.323 0.000 2.611 330 L HA 0.143 4.489 4.340 0.010 0.000 0.229 330 L C 2.255 179.202 176.870 0.128 0.000 1.137 330 L CA 0.049 55.062 54.840 0.287 0.000 0.901 330 L CB -0.208 42.098 42.059 0.412 0.000 1.098 330 L HN 0.244 nan 8.230 nan 0.000 0.456 331 A N 1.363 124.222 122.820 0.065 0.000 1.873 331 A HA -0.155 4.171 4.320 0.010 0.000 0.218 331 A C -0.176 177.234 177.584 -0.290 0.000 1.193 331 A CA 1.731 53.716 52.037 -0.086 0.000 0.629 331 A CB -1.681 17.222 19.000 -0.160 0.000 0.826 331 A HN 0.261 nan 8.150 nan 0.000 0.447 332 P HA -0.168 nan 4.420 nan 0.000 0.216 332 P C 1.055 178.092 177.300 -0.438 0.000 1.153 332 P CA 1.750 64.559 63.100 -0.486 0.000 0.858 332 P CB -0.062 31.354 31.700 -0.474 0.000 0.789 333 E N -1.432 118.434 120.200 -0.557 0.000 2.028 333 E HA -0.131 4.225 4.350 0.010 0.000 0.191 333 E C 1.778 177.603 176.600 -1.291 0.000 0.988 333 E CA 1.151 56.891 56.400 -1.099 0.000 0.799 333 E CB -1.007 27.784 29.700 -1.515 0.000 0.755 333 E HN 0.233 nan 8.360 nan 0.000 0.447 334 F N 0.413 119.897 119.950 -0.777 0.000 2.202 334 F HA -0.147 4.387 4.527 0.011 0.000 0.301 334 F C 1.899 177.581 175.800 -0.196 0.000 1.082 334 F CA 0.738 58.528 58.000 -0.351 0.000 1.313 334 F CB -0.119 38.751 39.000 -0.217 0.000 1.024 334 F HN 0.006 nan 8.300 nan 0.000 0.495 335 L N -0.555 120.614 121.223 -0.090 0.000 2.353 335 L HA -0.215 4.131 4.340 0.010 0.000 0.220 335 L C 1.615 178.450 176.870 -0.058 0.000 1.133 335 L CA 0.880 55.680 54.840 -0.068 0.000 0.798 335 L CB -0.437 41.541 42.059 -0.135 0.000 0.922 335 L HN 0.135 nan 8.230 nan 0.000 0.445 336 D N -1.288 119.026 120.400 -0.142 0.000 2.290 336 D HA -0.107 4.539 4.640 0.010 0.000 0.224 336 D C 1.947 178.331 176.300 0.140 0.000 0.967 336 D CA 0.617 54.577 54.000 -0.067 0.000 0.893 336 D CB -0.069 40.615 40.800 -0.194 0.000 1.037 336 D HN 0.179 nan 8.370 nan 0.000 0.477 337 W N 1.691 123.030 121.300 0.065 0.000 2.335 337 W HA -0.046 4.619 4.660 0.009 0.000 0.311 337 W C 2.185 178.838 176.519 0.224 0.000 1.213 337 W CA 0.330 57.768 57.345 0.154 0.000 1.274 337 W CB -1.289 28.311 29.460 0.233 0.000 1.148 337 W HN 0.020 nan 8.180 nan 0.000 0.498 338 L N 0.202 121.704 121.223 0.466 0.000 2.549 338 L HA -0.168 4.177 4.340 0.010 0.000 0.230 338 L C 1.774 178.771 176.870 0.211 0.000 1.162 338 L CA 0.866 55.914 54.840 0.346 0.000 0.834 338 L CB -0.603 41.622 42.059 0.276 0.000 0.947 338 L HN -0.141 nan 8.230 nan 0.000 0.452 339 D N -0.110 120.399 120.400 0.182 0.000 2.213 339 D HA -0.026 4.620 4.640 0.010 0.000 0.205 339 D C 0.918 177.280 176.300 0.105 0.000 0.961 339 D CA 0.612 54.683 54.000 0.118 0.000 0.853 339 D CB 0.225 41.081 40.800 0.092 0.000 0.967 339 D HN 0.453 nan 8.370 nan 0.000 0.496 340 E N 0.000 120.274 120.200 0.123 0.000 2.725 340 E HA 0.000 4.356 4.350 0.010 0.000 0.291 340 E CA 0.000 56.446 56.400 0.076 0.000 0.976 340 E CB 0.000 29.740 29.700 0.067 0.000 0.812 340 E HN 0.000 nan 8.360 nan 0.000 0.440