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 1lbc_1_C DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLSE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.612 176.600 0.019 0.000 0.988 4 K CA 0.000 56.294 56.287 0.012 0.000 0.838 4 K CB 0.000 nan 32.500 nan 0.000 1.064 5 T N 2.177 116.746 114.554 0.025 0.000 2.902 5 T HA 0.321 4.672 4.350 0.001 0.000 0.301 5 T C 0.498 175.207 174.700 0.015 0.000 1.012 5 T CA -0.139 61.988 62.100 0.045 0.000 1.151 5 T CB 0.414 69.302 68.868 0.033 0.000 0.946 5 T HN 0.551 nan 8.240 nan 0.000 0.542 6 V N 5.130 125.057 119.914 0.021 0.000 2.488 6 V HA 0.124 4.245 4.120 0.001 0.000 0.277 6 V C 0.486 176.583 176.094 0.005 0.000 1.046 6 V CA -0.572 61.674 62.300 -0.090 0.000 0.986 6 V CB 1.161 32.750 31.823 -0.391 0.000 0.989 6 V HN 0.662 nan 8.190 nan 0.000 0.475 7 V N 6.702 126.596 119.914 -0.032 0.000 2.389 7 V HA 0.193 4.313 4.120 0.001 0.000 0.264 7 V C 0.163 176.248 176.094 -0.014 0.000 1.049 7 V CA -0.211 62.087 62.300 -0.003 0.000 0.932 7 V CB 1.275 33.087 31.823 -0.020 0.000 1.011 7 V HN 0.616 nan 8.190 nan 0.000 0.475 8 V N 4.524 124.459 119.914 0.035 0.000 2.370 8 V HA 0.346 4.467 4.120 0.001 0.000 0.279 8 V C 0.466 176.546 176.094 -0.023 0.000 1.029 8 V CA -0.213 62.093 62.300 0.010 0.000 0.870 8 V CB 1.716 33.586 31.823 0.078 0.000 0.984 8 V HN 0.895 nan 8.190 nan 0.000 0.451 9 T N 3.802 118.323 114.554 -0.056 0.000 2.837 9 T HA 0.619 4.970 4.350 0.001 0.000 0.285 9 T C -0.239 174.401 174.700 -0.101 0.000 0.984 9 T CA 0.061 62.116 62.100 -0.076 0.000 1.049 9 T CB 1.300 70.123 68.868 -0.075 0.000 0.947 9 T HN 0.933 nan 8.240 nan 0.000 0.472 10 T N 3.452 117.924 114.554 -0.137 0.000 2.671 10 T HA 0.676 5.027 4.350 0.001 0.000 0.300 10 T C -1.747 172.823 174.700 -0.217 0.000 1.238 10 T CA -0.671 61.327 62.100 -0.170 0.000 1.020 10 T CB 1.178 69.942 68.868 -0.173 0.000 1.503 10 T HN 0.683 nan 8.240 nan 0.000 0.497 11 I N 1.407 121.830 120.570 -0.245 0.000 2.769 11 I HA 0.543 4.714 4.170 0.001 0.000 0.298 11 I C -1.145 174.851 176.117 -0.202 0.000 1.128 11 I CA -1.320 59.818 61.300 -0.269 0.000 1.031 11 I CB 1.745 39.471 38.000 -0.456 0.000 1.235 11 I HN 0.588 nan 8.210 nan 0.000 0.423 12 L N 5.927 127.056 121.223 -0.158 0.000 2.407 12 L HA 0.288 4.628 4.340 0.001 0.000 0.282 12 L C -0.685 176.159 176.870 -0.045 0.000 1.110 12 L CA 0.395 55.176 54.840 -0.097 0.000 0.863 12 L CB -0.009 42.013 42.059 -0.063 0.000 1.207 12 L HN 0.492 nan 8.230 nan 0.000 0.454 13 E N 2.133 122.326 120.200 -0.012 0.000 2.313 13 E HA 0.261 4.611 4.350 0.001 0.000 0.280 13 E C -1.139 175.488 176.600 0.043 0.000 0.898 13 E CA -0.360 56.086 56.400 0.075 0.000 0.803 13 E CB 1.503 31.297 29.700 0.158 0.000 1.286 13 E HN 0.360 nan 8.360 nan 0.000 0.401 14 S N 5.633 121.302 115.700 -0.052 0.000 2.564 14 S HA 0.270 4.741 4.470 0.001 0.000 0.278 14 S C -1.886 172.294 174.600 -0.700 0.000 1.333 14 S CA -0.755 57.248 58.200 -0.328 0.000 1.048 14 S CB 0.904 63.997 63.200 -0.178 0.000 0.900 14 S HN 0.497 nan 8.310 nan 0.000 0.505 15 P HA 0.219 nan 4.420 nan 0.000 0.262 15 P C -0.165 176.588 177.300 -0.913 0.000 1.651 15 P CA -0.118 62.298 63.100 -1.140 0.000 1.119 15 P CB -0.016 30.796 31.700 -1.481 0.000 1.552 16 Y N 0.129 120.174 120.300 -0.425 0.000 2.153 16 Y HA 0.009 4.559 4.550 0.001 0.000 0.289 16 Y C 1.431 177.149 175.900 -0.303 0.000 1.127 16 Y CA 1.094 59.048 58.100 -0.245 0.000 1.131 16 Y CB -0.204 38.197 38.460 -0.099 0.000 0.995 16 Y HN -0.233 nan 8.280 nan 0.000 0.505 17 V N 1.301 121.148 119.914 -0.111 0.000 2.612 17 V HA 0.382 4.502 4.120 0.001 0.000 0.301 17 V C -0.694 175.327 176.094 -0.121 0.000 1.059 17 V CA -0.903 61.305 62.300 -0.153 0.000 0.886 17 V CB 1.695 33.416 31.823 -0.169 0.000 1.007 17 V HN 0.088 nan 8.190 nan 0.000 0.426 18 M N 4.398 123.949 119.600 -0.082 0.000 2.531 18 M HA 0.614 5.094 4.480 0.001 0.000 0.286 18 M C -0.833 175.506 176.300 0.065 0.000 1.232 18 M CA -0.572 54.714 55.300 -0.023 0.000 0.877 18 M CB 2.729 35.296 32.600 -0.055 0.000 1.726 18 M HN 0.399 nan 8.290 nan 0.000 0.463 19 M N 1.957 121.565 119.600 0.012 0.000 2.217 19 M HA 0.282 4.762 4.480 0.001 0.000 0.354 19 M C -0.097 176.192 176.300 -0.019 0.000 1.225 19 M CA 0.019 55.261 55.300 -0.098 0.000 1.137 19 M CB 0.525 32.823 32.600 -0.503 0.000 1.576 19 M HN 0.513 nan 8.290 nan 0.000 0.461 20 K N 1.828 122.258 120.400 0.050 0.000 2.319 20 K HA 0.083 4.403 4.320 0.001 0.000 0.265 20 K C 1.353 178.087 176.600 0.223 0.000 1.000 20 K CA 0.079 56.441 56.287 0.124 0.000 0.943 20 K CB 0.417 32.978 32.500 0.101 0.000 0.950 20 K HN 0.714 nan 8.250 nan 0.000 0.485 21 K N 1.936 122.433 120.400 0.160 0.000 2.113 21 K HA -0.168 4.152 4.320 0.001 0.000 0.208 21 K C 1.105 177.768 176.600 0.103 0.000 1.047 21 K CA 2.214 58.589 56.287 0.147 0.000 0.928 21 K CB -0.912 31.639 32.500 0.086 0.000 0.716 21 K HN 0.841 nan 8.250 nan 0.000 0.446 22 N N 0.574 119.307 118.700 0.056 0.000 2.320 22 N HA -0.067 4.674 4.740 0.001 0.000 0.237 22 N C 1.037 176.495 175.510 -0.086 0.000 1.129 22 N CA 0.387 53.411 53.050 -0.043 0.000 0.854 22 N CB -0.600 37.875 38.487 -0.021 0.000 1.083 22 N HN 0.742 nan 8.380 nan 0.000 0.504 23 H N -0.984 118.061 119.070 -0.041 0.000 2.457 23 H HA -0.087 4.469 4.556 0.001 0.000 0.297 23 H C 1.432 176.715 175.328 -0.076 0.000 1.092 23 H CA 1.620 57.619 56.048 -0.082 0.000 1.309 23 H CB -0.621 29.075 29.762 -0.111 0.000 1.382 23 H HN 0.456 nan 8.280 nan 0.000 0.535 24 E N 2.230 122.080 120.200 -0.583 0.000 2.209 24 E HA -0.072 4.278 4.350 0.001 0.000 0.196 24 E C 2.106 178.616 176.600 -0.150 0.000 0.993 24 E CA 1.728 57.929 56.400 -0.331 0.000 0.819 24 E CB -0.528 28.977 29.700 -0.326 0.000 0.745 24 E HN 0.711 nan 8.360 nan 0.000 0.477 25 M N -0.572 118.952 119.600 -0.127 0.000 2.404 25 M HA 0.351 4.832 4.480 0.001 0.000 0.271 25 M C -0.179 176.088 176.300 -0.055 0.000 1.128 25 M CA -0.033 55.222 55.300 -0.075 0.000 0.982 25 M CB 0.475 33.035 32.600 -0.066 0.000 1.445 25 M HN 0.101 nan 8.290 nan 0.000 0.495 26 L N 0.233 121.421 121.223 -0.058 0.000 2.313 26 L HA 0.796 5.136 4.340 0.001 0.000 0.268 26 L C 0.246 177.080 176.870 -0.060 0.000 1.010 26 L CA -0.632 54.177 54.840 -0.050 0.000 0.814 26 L CB 1.583 43.613 42.059 -0.047 0.000 1.304 26 L HN 0.107 nan 8.230 nan 0.000 0.441 27 E N -0.020 120.144 120.200 -0.059 0.000 2.393 27 E HA 0.671 5.022 4.350 0.001 0.000 0.273 27 E C 0.143 176.706 176.600 -0.061 0.000 0.918 27 E CA -0.319 56.046 56.400 -0.058 0.000 0.773 27 E CB 1.539 nan 29.700 nan 0.000 1.275 27 E HN 1.083 nan 8.360 nan 0.000 0.451 28 G N 1.147 109.918 108.800 -0.048 0.000 2.566 28 G HA2 -0.337 3.624 3.960 0.001 0.000 0.280 28 G HA3 -0.337 3.624 3.960 0.001 0.000 0.280 28 G C 0.877 175.775 174.900 -0.003 0.000 1.225 28 G CA 0.640 45.729 45.100 -0.018 0.000 0.966 28 G HN 0.951 nan 8.290 nan 0.000 0.560 29 N N 1.389 120.104 118.700 0.024 0.000 2.364 29 N HA -0.037 4.704 4.740 0.001 0.000 0.183 29 N C 1.878 177.431 175.510 0.073 0.000 1.022 29 N CA 1.424 54.542 53.050 0.113 0.000 0.883 29 N CB -0.232 38.266 38.487 0.018 0.000 0.965 29 N HN 0.588 nan 8.380 nan 0.000 0.438 30 E N 0.876 121.068 120.200 -0.013 0.000 2.333 30 E HA -0.082 4.269 4.350 0.001 0.000 0.198 30 E C 1.648 178.199 176.600 -0.082 0.000 1.007 30 E CA 0.353 56.740 56.400 -0.021 0.000 0.845 30 E CB -0.076 29.609 29.700 -0.024 0.000 0.766 30 E HN 0.449 nan 8.360 nan 0.000 0.507 31 R N -0.366 119.985 120.500 -0.248 0.000 2.189 31 R HA -0.057 4.283 4.340 0.001 0.000 0.223 31 R C 0.310 176.355 176.300 -0.426 0.000 1.092 31 R CA 0.677 56.540 56.100 -0.395 0.000 0.989 31 R CB -0.000 29.891 30.300 -0.681 0.000 0.876 31 R HN 0.116 nan 8.270 nan 0.000 0.457 32 Y N 0.518 120.830 120.300 0.020 0.000 2.453 32 Y HA 0.311 4.861 4.550 0.001 0.000 0.326 32 Y C 0.270 176.169 175.900 -0.001 0.000 1.186 32 Y CA -1.441 56.653 58.100 -0.010 0.000 1.200 32 Y CB 1.048 39.492 38.460 -0.026 0.000 1.247 32 Y HN 0.004 nan 8.280 nan 0.000 0.482 33 E N -0.036 120.241 120.200 0.127 0.000 2.412 33 E HA 0.787 5.137 4.350 0.001 0.000 0.279 33 E C -0.792 175.619 176.600 -0.314 0.000 0.984 33 E CA -1.108 55.310 56.400 0.030 0.000 0.788 33 E CB 2.488 32.295 29.700 0.179 0.000 1.277 33 E HN 0.929 nan 8.360 nan 0.000 0.455 34 G N 0.234 108.545 108.800 -0.816 0.000 2.351 34 G HA2 -0.125 3.836 3.960 0.001 0.000 0.353 34 G HA3 -0.125 3.836 3.960 0.001 0.000 0.353 34 G C -0.577 173.487 174.900 -1.395 0.000 1.358 34 G CA -0.313 43.772 45.100 -1.691 0.000 0.995 34 G HN 0.632 nan 8.290 nan 0.000 0.611 35 Y N -0.072 119.305 120.300 -1.537 0.000 2.114 35 Y HA -0.164 4.386 4.550 0.001 0.000 0.282 35 Y C 2.978 178.773 175.900 -0.176 0.000 1.165 35 Y CA 3.174 60.933 58.100 -0.567 0.000 1.148 35 Y CB -0.398 38.001 38.460 -0.101 0.000 0.972 35 Y HN 0.560 nan 8.280 nan 0.000 0.504 36 C N -1.083 118.272 119.300 0.090 0.000 2.448 36 C HA -0.059 4.401 4.460 0.001 0.000 0.280 36 C C 2.750 177.673 174.990 -0.112 0.000 1.398 36 C CA 0.749 59.780 59.018 0.023 0.000 1.774 36 C CB -1.132 26.668 27.740 0.100 0.000 1.888 36 C HN 0.505 nan 8.230 nan 0.000 0.519 37 V N 1.176 121.013 119.914 -0.129 0.000 2.307 37 V HA -0.179 3.941 4.120 0.001 0.000 0.245 37 V C 2.123 178.198 176.094 -0.032 0.000 1.045 37 V CA 2.149 64.420 62.300 -0.049 0.000 1.024 37 V CB -0.627 31.182 31.823 -0.022 0.000 0.651 37 V HN 0.436 nan 8.190 nan 0.000 0.449 38 D N -0.061 120.303 120.400 -0.061 0.000 2.117 38 D HA -0.134 4.506 4.640 0.001 0.000 0.197 38 D C 1.953 178.173 176.300 -0.134 0.000 0.987 38 D CA 1.065 55.052 54.000 -0.022 0.000 0.829 38 D CB -0.306 40.541 40.800 0.078 0.000 0.961 38 D HN 0.325 nan 8.370 nan 0.000 0.460 39 L N 0.978 122.037 121.223 -0.274 0.000 2.046 39 L HA -0.074 4.266 4.340 0.001 0.000 0.208 39 L C 2.103 178.818 176.870 -0.257 0.000 1.077 39 L CA 1.749 56.394 54.840 -0.325 0.000 0.747 39 L CB -0.822 40.957 42.059 -0.467 0.000 0.896 39 L HN -0.025 nan 8.230 nan 0.000 0.432 40 A N -0.417 122.260 122.820 -0.237 0.000 1.908 40 A HA -0.157 4.163 4.320 0.001 0.000 0.218 40 A C 2.464 179.800 177.584 -0.413 0.000 1.181 40 A CA 2.010 53.851 52.037 -0.327 0.000 0.627 40 A CB -1.216 17.618 19.000 -0.277 0.000 0.818 40 A HN 0.593 nan 8.150 nan 0.000 0.445 41 A N -0.624 122.096 122.820 -0.167 0.000 1.902 41 A HA -0.140 4.180 4.320 0.001 0.000 0.217 41 A C 1.991 179.523 177.584 -0.086 0.000 1.181 41 A CA 1.690 53.710 52.037 -0.028 0.000 0.623 41 A CB -0.399 18.654 19.000 0.088 0.000 0.818 41 A HN 0.474 nan 8.150 nan 0.000 0.443 42 E N 0.008 120.152 120.200 -0.094 0.000 2.028 42 E HA -0.136 4.214 4.350 0.001 0.000 0.191 42 E C 2.107 178.671 176.600 -0.061 0.000 0.988 42 E CA 0.942 57.316 56.400 -0.043 0.000 0.799 42 E CB -0.414 29.235 29.700 -0.086 0.000 0.755 42 E HN 0.535 nan 8.360 nan 0.000 0.447 43 I N 1.291 121.754 120.570 -0.179 0.000 2.163 43 I HA -0.245 3.925 4.170 0.001 0.000 0.243 43 I C 2.455 178.364 176.117 -0.347 0.000 1.085 43 I CA 1.232 62.419 61.300 -0.188 0.000 1.347 43 I CB -1.482 36.424 38.000 -0.155 0.000 1.044 43 I HN -0.040 nan 8.210 nan 0.000 0.408 44 A N 0.850 123.316 122.820 -0.590 0.000 1.940 44 A HA -0.267 4.053 4.320 0.001 0.000 0.219 44 A C 2.468 179.670 177.584 -0.638 0.000 1.176 44 A CA 2.127 53.485 52.037 -1.131 0.000 0.631 44 A CB -0.596 17.931 19.000 -0.788 0.000 0.814 44 A HN 0.475 nan 8.150 nan 0.000 0.446 45 K N -1.297 118.940 120.400 -0.272 0.000 2.025 45 K HA -0.222 4.099 4.320 0.001 0.000 0.207 45 K C 1.866 178.365 176.600 -0.169 0.000 1.049 45 K CA 1.811 58.004 56.287 -0.157 0.000 0.933 45 K CB -0.343 32.117 32.500 -0.066 0.000 0.714 45 K HN 0.554 nan 8.250 nan 0.000 0.438 46 H N -0.729 118.234 119.070 -0.177 0.000 2.423 46 H HA -0.006 4.551 4.556 0.001 0.000 0.297 46 H C 1.703 176.969 175.328 -0.103 0.000 1.075 46 H CA 1.588 57.569 56.048 -0.113 0.000 1.342 46 H CB 0.022 29.734 29.762 -0.083 0.000 1.395 46 H HN 0.263 nan 8.280 nan 0.000 0.530 47 C N -0.476 118.785 119.300 -0.065 0.000 2.696 47 C HA 0.367 4.827 4.460 0.001 0.000 0.264 47 C C 1.504 176.489 174.990 -0.007 0.000 1.288 47 C CA 0.468 59.489 59.018 0.004 0.000 1.717 47 C CB -0.756 27.071 27.740 0.145 0.000 1.893 47 C HN 0.821 nan 8.230 nan 0.000 0.577 48 G N 2.027 110.740 108.800 -0.145 0.000 2.333 48 G HA2 -0.226 3.734 3.960 0.001 0.000 0.296 48 G HA3 -0.226 3.734 3.960 0.001 0.000 0.296 48 G C -0.390 174.537 174.900 0.045 0.000 1.059 48 G CA 0.608 45.667 45.100 -0.068 0.000 1.050 48 G HN 0.775 nan 8.290 nan 0.000 0.508 49 F N -1.860 118.124 119.950 0.057 0.000 2.613 49 F HA 0.895 5.423 4.527 0.001 0.000 0.314 49 F C -0.305 175.583 175.800 0.147 0.000 1.075 49 F CA -2.593 55.452 58.000 0.075 0.000 0.945 49 F CB 1.139 40.173 39.000 0.058 0.000 1.310 49 F HN -0.054 nan 8.300 nan 0.000 0.467 50 K N 1.635 122.312 120.400 0.462 0.000 2.098 50 K HA 0.471 4.792 4.320 0.001 0.000 0.261 50 K C -1.253 175.658 176.600 0.520 0.000 0.987 50 K CA -0.426 56.072 56.287 0.353 0.000 0.916 50 K CB 1.788 34.374 32.500 0.144 0.000 1.039 50 K HN 0.934 nan 8.250 nan 0.000 0.455 51 Y N -2.148 118.279 120.300 0.212 0.000 2.638 51 Y HA 0.550 5.100 4.550 0.001 0.000 0.335 51 Y C -1.105 174.854 175.900 0.098 0.000 1.155 51 Y CA -1.383 56.820 58.100 0.172 0.000 1.046 51 Y CB 1.434 40.061 38.460 0.278 0.000 1.303 51 Y HN 0.439 nan 8.280 nan 0.000 0.460 52 K N 2.692 123.159 120.400 0.111 0.000 2.507 52 K HA 0.556 4.877 4.320 0.001 0.000 0.252 52 K C -1.808 174.871 176.600 0.132 0.000 0.943 52 K CA -0.595 55.711 56.287 0.032 0.000 0.808 52 K CB 1.230 33.743 32.500 0.022 0.000 1.142 52 K HN 0.888 nan 8.250 nan 0.000 0.426 53 L N 3.783 125.094 121.223 0.146 0.000 2.367 53 L HA 0.272 4.612 4.340 0.001 0.000 0.275 53 L C 0.251 177.142 176.870 0.035 0.000 1.129 53 L CA -0.173 54.730 54.840 0.105 0.000 0.839 53 L CB 1.037 43.148 42.059 0.086 0.000 1.133 53 L HN 0.744 nan 8.230 nan 0.000 0.453 54 T N 0.844 115.381 114.554 -0.029 0.000 2.879 54 T HA 0.532 4.882 4.350 0.001 0.000 0.290 54 T C -0.351 174.288 174.700 -0.103 0.000 0.993 54 T CA -0.861 61.219 62.100 -0.035 0.000 0.975 54 T CB 1.491 70.354 68.868 -0.009 0.000 0.981 54 T HN 0.152 nan 8.240 nan 0.000 0.439 55 I N 3.580 124.083 120.570 -0.111 0.000 2.471 55 I HA 0.156 4.327 4.170 0.001 0.000 0.286 55 I C 1.190 177.255 176.117 -0.087 0.000 1.079 55 I CA -0.938 60.279 61.300 -0.139 0.000 1.398 55 I CB 0.927 38.855 38.000 -0.121 0.000 1.403 55 I HN 0.661 nan 8.210 nan 0.000 0.530 56 V N 7.889 127.739 119.914 -0.106 0.000 2.625 56 V HA -0.007 4.113 4.120 0.001 0.000 0.305 56 V C 1.654 177.719 176.094 -0.050 0.000 1.055 56 V CA 0.981 63.234 62.300 -0.077 0.000 1.209 56 V CB 0.861 32.620 31.823 -0.106 0.000 0.877 56 V HN 1.045 nan 8.190 nan 0.000 0.489 57 G N 5.144 113.930 108.800 -0.024 0.000 2.476 57 G HA2 -0.265 3.696 3.960 0.001 0.000 0.218 57 G HA3 -0.265 3.696 3.960 0.001 0.000 0.218 57 G C 0.879 175.775 174.900 -0.006 0.000 1.164 57 G CA 0.958 46.052 45.100 -0.009 0.000 0.768 57 G HN 1.032 nan 8.290 nan 0.000 0.560 58 D N -0.492 119.907 120.400 -0.002 0.000 2.328 58 D HA 0.226 4.867 4.640 0.001 0.000 0.221 58 D C 1.666 177.964 176.300 -0.002 0.000 1.072 58 D CA 0.410 54.414 54.000 0.007 0.000 0.850 58 D CB -0.713 40.101 40.800 0.024 0.000 0.922 58 D HN 0.497 nan 8.370 nan 0.000 0.516 59 G N 0.351 109.133 108.800 -0.030 0.000 2.258 59 G HA2 -0.346 3.614 3.960 0.001 0.000 0.274 59 G HA3 -0.346 3.614 3.960 0.001 0.000 0.274 59 G C 0.049 174.913 174.900 -0.061 0.000 1.021 59 G CA 0.644 45.711 45.100 -0.054 0.000 0.798 59 G HN 0.506 nan 8.290 nan 0.000 0.507 60 K N -1.859 118.511 120.400 -0.049 0.000 2.281 60 K HA 0.610 4.930 4.320 0.001 0.000 0.242 60 K C 0.605 177.168 176.600 -0.063 0.000 0.971 60 K CA -1.098 55.193 56.287 0.006 0.000 0.834 60 K CB 1.165 33.715 32.500 0.084 0.000 1.181 60 K HN -0.007 nan 8.250 nan 0.000 0.435 61 Y N 0.420 120.753 120.300 0.055 0.000 2.176 61 Y HA 0.100 4.650 4.550 0.000 0.000 0.291 61 Y C 1.112 177.068 175.900 0.094 0.000 1.122 61 Y CA 1.074 59.205 58.100 0.052 0.000 1.128 61 Y CB 0.508 38.997 38.460 0.049 0.000 1.005 61 Y HN 0.775 nan 8.280 nan 0.000 0.509 62 G N -0.740 108.243 108.800 0.306 0.000 2.177 62 G HA2 0.492 4.453 3.960 0.001 0.000 0.202 62 G HA3 0.492 4.453 3.960 0.001 0.000 0.202 62 G C -1.747 173.392 174.900 0.399 0.000 1.581 62 G CA -0.432 44.867 45.100 0.331 0.000 0.983 62 G HN 0.428 nan 8.290 nan 0.000 0.689 63 A N 2.299 125.315 122.820 0.328 0.000 2.587 63 A HA 0.947 5.267 4.320 0.001 0.000 0.293 63 A C -0.324 177.104 177.584 -0.259 0.000 1.087 63 A CA -0.804 51.284 52.037 0.085 0.000 0.692 63 A CB 1.858 20.872 19.000 0.023 0.000 1.291 63 A HN 1.156 nan 8.150 nan 0.000 0.407 64 R N 1.378 121.420 120.500 -0.762 0.000 2.294 64 R HA 0.263 4.603 4.340 0.001 0.000 0.319 64 R C -1.030 175.001 176.300 -0.449 0.000 0.984 64 R CA -0.488 55.025 56.100 -0.977 0.000 0.861 64 R CB 0.842 30.182 30.300 -1.600 0.000 1.104 64 R HN 0.827 nan 8.270 nan 0.000 0.451 65 D N 3.697 123.919 120.400 -0.297 0.000 2.382 65 D HA -0.009 4.631 4.640 0.001 0.000 0.259 65 D C 0.782 176.987 176.300 -0.159 0.000 1.224 65 D CA 0.262 54.163 54.000 -0.166 0.000 0.894 65 D CB 1.395 42.134 40.800 -0.101 0.000 1.127 65 D HN 0.721 nan 8.370 nan 0.000 0.487 66 A N 4.566 127.312 122.820 -0.123 0.000 2.024 66 A HA -0.195 4.126 4.320 0.001 0.000 0.220 66 A C 1.617 179.161 177.584 -0.066 0.000 1.164 66 A CA 1.331 53.311 52.037 -0.095 0.000 0.643 66 A CB 0.073 19.035 19.000 -0.063 0.000 0.806 66 A HN 0.650 nan 8.150 nan 0.000 0.451 67 D N -1.336 119.030 120.400 -0.056 0.000 2.269 67 D HA -0.058 4.583 4.640 0.001 0.000 0.220 67 D C 2.159 178.437 176.300 -0.036 0.000 0.962 67 D CA 1.869 55.846 54.000 -0.038 0.000 0.884 67 D CB -0.430 40.353 40.800 -0.029 0.000 1.023 67 D HN 0.603 nan 8.370 nan 0.000 0.484 68 T N -1.358 113.170 114.554 -0.043 0.000 3.067 68 T HA 0.021 4.371 4.350 0.001 0.000 0.257 68 T C 0.958 175.640 174.700 -0.030 0.000 1.105 68 T CA 0.202 62.283 62.100 -0.032 0.000 1.104 68 T CB 0.321 69.169 68.868 -0.033 0.000 0.925 68 T HN -0.153 nan 8.240 nan 0.000 0.498 69 K N 0.268 120.628 120.400 -0.065 0.000 3.446 69 K HA -0.115 4.205 4.320 0.001 0.000 0.312 69 K C -0.087 176.476 176.600 -0.062 0.000 1.329 69 K CA 0.445 56.681 56.287 -0.086 0.000 0.935 69 K CB -2.669 29.822 32.500 -0.015 0.000 1.281 69 K HN 0.576 nan 8.250 nan 0.000 0.457 70 I N 0.621 121.172 120.570 -0.031 0.000 2.428 70 I HA 0.137 4.307 4.170 0.001 0.000 0.289 70 I C 0.679 176.844 176.117 0.080 0.000 1.019 70 I CA -0.540 60.825 61.300 0.108 0.000 1.351 70 I CB 0.394 38.412 38.000 0.029 0.000 1.412 70 I HN -0.047 nan 8.210 nan 0.000 0.513 71 W N 5.897 127.379 121.300 0.304 0.000 2.316 71 W HA 0.233 4.893 4.660 0.000 0.000 0.321 71 W C 0.389 177.041 176.519 0.223 0.000 1.203 71 W CA -0.123 57.342 57.345 0.201 0.000 1.214 71 W CB 0.658 30.172 29.460 0.089 0.000 1.169 71 W HN 0.518 nan 8.180 nan 0.000 0.561 72 N N 1.249 120.165 118.700 0.361 0.000 2.813 72 N HA 0.792 5.532 4.740 0.001 0.000 0.320 72 N C 0.540 176.187 175.510 0.228 0.000 1.315 72 N CA -0.003 53.191 53.050 0.239 0.000 0.871 72 N CB -0.047 38.522 38.487 0.137 0.000 1.241 72 N HN 0.699 nan 8.380 nan 0.000 0.602 73 G N -0.759 108.124 108.800 0.140 0.000 2.641 73 G HA2 -0.313 3.648 3.960 0.001 0.000 0.254 73 G HA3 -0.313 3.648 3.960 0.001 0.000 0.254 73 G C 0.638 175.572 174.900 0.057 0.000 1.315 73 G CA 0.511 45.664 45.100 0.088 0.000 0.907 73 G HN 0.678 nan 8.290 nan 0.000 0.572 74 M N -0.577 119.024 119.600 0.003 0.000 2.213 74 M HA -0.105 4.375 4.480 0.001 0.000 0.263 74 M C 2.764 179.039 176.300 -0.042 0.000 1.062 74 M CA 1.942 57.220 55.300 -0.036 0.000 1.105 74 M CB -0.517 32.040 32.600 -0.072 0.000 1.385 74 M HN 0.376 nan 8.290 nan 0.000 0.417 75 V N 0.180 120.087 119.914 -0.012 0.000 2.295 75 V HA -0.195 3.926 4.120 0.001 0.000 0.246 75 V C 2.588 178.593 176.094 -0.149 0.000 1.049 75 V CA 2.211 64.431 62.300 -0.133 0.000 1.024 75 V CB -1.617 30.132 31.823 -0.122 0.000 0.648 75 V HN 0.618 nan 8.190 nan 0.000 0.447 76 G N -0.521 108.317 108.800 0.064 0.000 2.422 76 G HA2 -0.221 3.739 3.960 0.001 0.000 0.218 76 G HA3 -0.221 3.739 3.960 0.001 0.000 0.218 76 G C 1.439 176.395 174.900 0.093 0.000 1.146 76 G CA 0.775 45.972 45.100 0.161 0.000 0.769 76 G HN 0.582 nan 8.290 nan 0.000 0.547 77 E N 0.017 120.247 120.200 0.051 0.000 2.153 77 E HA -0.027 4.323 4.350 0.001 0.000 0.194 77 E C 2.515 179.084 176.600 -0.052 0.000 0.988 77 E CA 0.389 56.805 56.400 0.027 0.000 0.811 77 E CB -0.113 29.586 29.700 -0.001 0.000 0.746 77 E HN 0.426 nan 8.360 nan 0.000 0.466 78 L N 0.307 121.449 121.223 -0.135 0.000 2.068 78 L HA -0.119 4.221 4.340 0.001 0.000 0.204 78 L C 2.513 179.232 176.870 -0.253 0.000 1.076 78 L CA 0.576 55.300 54.840 -0.193 0.000 0.753 78 L CB -0.420 41.489 42.059 -0.249 0.000 0.910 78 L HN 0.004 nan 8.230 nan 0.000 0.439 79 V N -0.867 118.810 119.914 -0.394 0.000 2.332 79 V HA -0.298 3.822 4.120 0.001 0.000 0.248 79 V C 1.758 177.525 176.094 -0.546 0.000 1.055 79 V CA 1.775 63.731 62.300 -0.573 0.000 1.038 79 V CB -0.671 30.614 31.823 -0.897 0.000 0.651 79 V HN 0.370 nan 8.190 nan 0.000 0.450 80 Y N 0.272 120.550 120.300 -0.036 0.000 2.470 80 Y HA 0.478 5.028 4.550 0.001 0.000 0.284 80 Y C 1.779 177.664 175.900 -0.025 0.000 1.188 80 Y CA -0.064 58.027 58.100 -0.014 0.000 1.269 80 Y CB -0.330 38.136 38.460 0.011 0.000 1.094 80 Y HN 0.303 nan 8.280 nan 0.000 0.518 81 G N 0.240 109.050 108.800 0.017 0.000 2.147 81 G HA2 -0.297 3.663 3.960 0.001 0.000 0.244 81 G HA3 -0.297 3.663 3.960 0.001 0.000 0.244 81 G C 1.235 176.140 174.900 0.009 0.000 1.005 81 G CA 0.411 45.511 45.100 0.000 0.000 0.713 81 G HN 0.244 nan 8.290 nan 0.000 0.515 82 K N -0.454 119.958 120.400 0.020 0.000 2.361 82 K HA 0.544 4.864 4.320 0.001 0.000 0.196 82 K C 1.150 177.742 176.600 -0.013 0.000 1.039 82 K CA 1.196 57.491 56.287 0.015 0.000 1.001 82 K CB 0.450 32.972 32.500 0.036 0.000 0.795 82 K HN 1.169 nan 8.250 nan 0.000 0.495 83 A N 0.663 123.461 122.820 -0.036 0.000 2.539 83 A HA 0.440 4.760 4.320 0.001 0.000 0.296 83 A C -0.431 177.103 177.584 -0.083 0.000 1.073 83 A CA -0.641 51.362 52.037 -0.055 0.000 0.700 83 A CB 1.221 20.185 19.000 -0.059 0.000 1.296 83 A HN -0.072 nan 8.150 nan 0.000 0.405 84 D N 0.048 120.390 120.400 -0.096 0.000 2.327 84 D HA 0.190 4.830 4.640 0.001 0.000 0.205 84 D C 0.163 176.373 176.300 -0.150 0.000 0.989 84 D CA 1.250 55.172 54.000 -0.129 0.000 0.873 84 D CB 0.710 41.416 40.800 -0.156 0.000 0.955 84 D HN 0.494 nan 8.370 nan 0.000 0.515 85 I N -0.528 119.961 120.570 -0.135 0.000 2.882 85 I HA 0.411 4.582 4.170 0.001 0.000 0.298 85 I C -2.096 173.958 176.117 -0.104 0.000 1.462 85 I CA -0.801 60.420 61.300 -0.132 0.000 1.000 85 I CB 2.111 40.024 38.000 -0.145 0.000 1.340 85 I HN -0.208 nan 8.210 nan 0.000 0.462 86 A N 7.612 130.374 122.820 -0.098 0.000 2.304 86 A HA 0.794 5.115 4.320 0.001 0.000 0.314 86 A C -1.091 176.473 177.584 -0.033 0.000 1.187 86 A CA -0.412 51.581 52.037 -0.073 0.000 0.810 86 A CB 0.708 19.659 19.000 -0.081 0.000 1.183 86 A HN 0.550 nan 8.150 nan 0.000 0.487 87 I N 2.627 123.170 120.570 -0.045 0.000 2.464 87 I HA 0.599 4.769 4.170 0.001 0.000 0.277 87 I C 0.231 176.325 176.117 -0.039 0.000 1.040 87 I CA 0.105 61.376 61.300 -0.048 0.000 1.153 87 I CB 1.146 39.082 38.000 -0.107 0.000 1.274 87 I HN 0.809 nan 8.210 nan 0.000 0.469 88 A N 7.504 130.346 122.820 0.036 0.000 2.511 88 A HA 0.688 5.009 4.320 0.001 0.000 0.293 88 A C -2.792 174.757 177.584 -0.059 0.000 1.098 88 A CA -0.890 51.129 52.037 -0.030 0.000 0.643 88 A CB 1.223 20.160 19.000 -0.106 0.000 1.302 88 A HN 0.327 nan 8.150 nan 0.000 0.446 89 P HA 0.266 nan 4.420 nan 0.000 0.231 89 P C -0.800 176.010 177.300 -0.816 0.000 1.756 89 P CA 0.214 62.490 63.100 -1.372 0.000 0.990 89 P CB -0.434 30.090 31.700 -1.960 0.000 1.973 90 L N 2.090 123.188 121.223 -0.208 0.000 2.257 90 L HA 0.318 4.659 4.340 0.001 0.000 0.290 90 L C 0.105 177.092 176.870 0.196 0.000 1.044 90 L CA 0.102 55.021 54.840 0.132 0.000 0.810 90 L CB 0.798 43.022 42.059 0.274 0.000 1.193 90 L HN -0.048 nan 8.230 nan 0.000 0.425 91 T N 6.371 121.015 114.554 0.150 0.000 2.870 91 T HA 0.323 4.673 4.350 0.001 0.000 0.300 91 T C 0.535 175.079 174.700 -0.261 0.000 0.989 91 T CA 0.016 62.130 62.100 0.024 0.000 1.139 91 T CB 0.005 68.856 68.868 -0.027 0.000 0.920 91 T HN 0.404 nan 8.240 nan 0.000 0.537 92 I N 4.407 124.641 120.570 -0.559 0.000 2.517 92 I HA 0.225 4.395 4.170 0.001 0.000 0.285 92 I C 1.118 176.931 176.117 -0.508 0.000 1.106 92 I CA -0.012 60.653 61.300 -1.060 0.000 1.402 92 I CB 0.156 37.638 38.000 -0.863 0.000 1.399 92 I HN 0.716 nan 8.210 nan 0.000 0.535 93 T N 2.798 117.140 114.554 -0.353 0.000 2.896 93 T HA 0.331 4.681 4.350 0.001 0.000 0.297 93 T C 0.422 175.111 174.700 -0.019 0.000 1.108 93 T CA -0.890 61.142 62.100 -0.114 0.000 1.004 93 T CB 1.788 70.648 68.868 -0.013 0.000 1.159 93 T HN 0.363 nan 8.240 nan 0.000 0.499 94 L N 2.594 123.818 121.223 0.001 0.000 1.994 94 L HA -0.011 4.330 4.340 0.001 0.000 0.208 94 L C 2.743 179.664 176.870 0.086 0.000 1.071 94 L CA 2.620 57.480 54.840 0.033 0.000 0.745 94 L CB -0.967 41.102 42.059 0.016 0.000 0.892 94 L HN 0.797 nan 8.230 nan 0.000 0.431 95 V N -2.297 117.690 119.914 0.121 0.000 2.469 95 V HA -0.255 3.866 4.120 0.001 0.000 0.251 95 V C 2.557 178.799 176.094 0.247 0.000 1.064 95 V CA 2.011 64.440 62.300 0.214 0.000 1.066 95 V CB -1.096 30.890 31.823 0.271 0.000 0.667 95 V HN 0.485 nan 8.190 nan 0.000 0.461 96 R N 0.252 120.868 120.500 0.194 0.000 2.075 96 R HA -0.043 4.297 4.340 0.001 0.000 0.226 96 R C 2.414 178.761 176.300 0.078 0.000 1.114 96 R CA 1.365 57.502 56.100 0.062 0.000 0.972 96 R CB -0.365 30.090 30.300 0.258 0.000 0.869 96 R HN 0.571 nan 8.270 nan 0.000 0.437 97 E N 1.401 121.730 120.200 0.216 0.000 2.209 97 E HA -0.191 4.160 4.350 0.001 0.000 0.196 97 E C 1.192 177.823 176.600 0.052 0.000 0.993 97 E CA 1.326 57.841 56.400 0.192 0.000 0.819 97 E CB 0.100 29.896 29.700 0.160 0.000 0.745 97 E HN 0.327 nan 8.360 nan 0.000 0.477 98 E N -0.956 119.267 120.200 0.039 0.000 2.347 98 E HA -0.087 4.264 4.350 0.001 0.000 0.196 98 E C 1.664 178.242 176.600 -0.036 0.000 1.008 98 E CA 1.086 57.498 56.400 0.020 0.000 0.852 98 E CB 0.372 30.110 29.700 0.064 0.000 0.783 98 E HN 0.375 nan 8.360 nan 0.000 0.505 99 V N -1.802 118.034 119.914 -0.129 0.000 3.612 99 V HA 0.282 4.403 4.120 0.001 0.000 0.268 99 V C 0.668 176.571 176.094 -0.319 0.000 1.365 99 V CA -0.338 61.813 62.300 -0.247 0.000 1.044 99 V CB -0.192 31.366 31.823 -0.441 0.000 0.820 99 V HN 0.115 nan 8.190 nan 0.000 0.444 100 I N -2.740 117.636 120.570 -0.322 0.000 3.174 100 I HA 0.736 4.906 4.170 0.001 0.000 0.313 100 I C -1.585 174.342 176.117 -0.317 0.000 1.155 100 I CA -0.811 60.267 61.300 -0.370 0.000 0.977 100 I CB 2.229 39.911 38.000 -0.530 0.000 1.248 100 I HN -0.187 nan 8.210 nan 0.000 0.453 101 D N 1.754 121.962 120.400 -0.320 0.000 2.181 101 D HA 0.581 5.221 4.640 0.001 0.000 0.248 101 D C -1.339 174.767 176.300 -0.323 0.000 1.020 101 D CA 0.262 54.141 54.000 -0.202 0.000 0.891 101 D CB 2.016 42.746 40.800 -0.117 0.000 1.187 101 D HN 0.296 nan 8.370 nan 0.000 0.443 102 F N 0.277 120.209 119.950 -0.030 0.000 2.551 102 F HA 0.233 4.761 4.527 0.001 0.000 0.316 102 F C 0.960 176.768 175.800 0.013 0.000 1.089 102 F CA -0.788 57.209 58.000 -0.005 0.000 0.915 102 F CB 1.639 40.633 39.000 -0.009 0.000 1.186 102 F HN 0.148 nan 8.300 nan 0.000 0.456 103 S N 2.187 118.044 115.700 0.260 0.000 2.634 103 S HA 0.435 4.905 4.470 0.001 0.000 0.261 103 S C -0.060 174.639 174.600 0.164 0.000 1.271 103 S CA -1.006 57.299 58.200 0.175 0.000 0.985 103 S CB 0.631 63.938 63.200 0.178 0.000 0.968 103 S HN 0.400 nan 8.310 nan 0.000 0.568 104 K N 1.883 122.350 120.400 0.112 0.000 2.336 104 K HA 0.248 4.568 4.320 0.001 0.000 0.262 104 K C -2.281 174.369 176.600 0.083 0.000 0.992 104 K CA -1.664 54.663 56.287 0.068 0.000 0.927 104 K CB -0.414 32.117 32.500 0.052 0.000 0.956 104 K HN 0.555 nan 8.250 nan 0.000 0.495 105 P HA -0.017 nan 4.420 nan 0.000 0.268 105 P C 0.051 177.360 177.300 0.015 0.000 1.204 105 P CA 0.116 63.168 63.100 -0.081 0.000 0.768 105 P CB 0.165 31.757 31.700 -0.179 0.000 0.842 106 F N 1.001 121.000 119.950 0.080 0.000 2.721 106 F HA 0.523 5.050 4.527 0.000 0.000 0.301 106 F C 0.518 176.386 175.800 0.113 0.000 1.096 106 F CA -0.495 57.575 58.000 0.116 0.000 1.308 106 F CB 0.233 39.342 39.000 0.183 0.000 1.086 106 F HN 0.128 nan 8.300 nan 0.000 0.587 107 M N 0.600 120.032 119.600 -0.280 0.000 2.414 107 M HA 0.468 4.949 4.480 0.001 0.000 0.287 107 M C -1.535 174.510 176.300 -0.424 0.000 1.181 107 M CA -0.315 54.846 55.300 -0.231 0.000 0.933 107 M CB 2.096 34.622 32.600 -0.124 0.000 1.732 107 M HN -0.089 nan 8.290 nan 0.000 0.486 108 S N 4.945 120.441 115.700 -0.341 0.000 2.617 108 S HA 0.902 5.373 4.470 0.001 0.000 0.283 108 S C -1.006 173.339 174.600 -0.426 0.000 1.189 108 S CA -0.804 57.175 58.200 -0.368 0.000 1.036 108 S CB 1.506 64.564 63.200 -0.238 0.000 1.014 108 S HN 0.612 nan 8.310 nan 0.000 0.522 109 L N -1.026 119.933 121.223 -0.440 0.000 2.838 109 L HA 0.988 5.328 4.340 0.001 0.000 0.266 109 L C -0.675 176.004 176.870 -0.319 0.000 1.040 109 L CA -0.650 53.962 54.840 -0.381 0.000 0.906 109 L CB 1.069 42.821 42.059 -0.511 0.000 1.501 109 L HN 0.798 nan 8.230 nan 0.000 0.407 110 G N 0.423 109.070 108.800 -0.256 0.000 2.718 110 G HA2 0.618 4.578 3.960 0.001 0.000 0.295 110 G HA3 0.618 4.578 3.960 0.001 0.000 0.295 110 G C -1.101 173.641 174.900 -0.264 0.000 1.421 110 G CA -0.822 44.117 45.100 -0.268 0.000 0.902 110 G HN 0.681 nan 8.290 nan 0.000 0.501 111 I N 1.655 122.000 120.570 -0.374 0.000 2.648 111 I HA 0.295 4.466 4.170 0.001 0.000 0.284 111 I C 0.921 176.897 176.117 -0.235 0.000 1.153 111 I CA 0.461 61.546 61.300 -0.359 0.000 1.426 111 I CB 1.025 38.651 38.000 -0.624 0.000 1.381 111 I HN 0.608 nan 8.210 nan 0.000 0.571 112 S N 6.174 121.789 115.700 -0.142 0.000 2.685 112 S HA 0.715 5.185 4.470 0.001 0.000 0.282 112 S C -0.785 173.788 174.600 -0.045 0.000 1.159 112 S CA -0.987 57.169 58.200 -0.074 0.000 0.833 112 S CB 1.779 64.957 63.200 -0.037 0.000 1.151 112 S HN 0.398 nan 8.310 nan 0.000 0.485 113 I N 1.387 121.947 120.570 -0.016 0.000 2.404 113 I HA 0.435 4.605 4.170 0.001 0.000 0.293 113 I C -0.416 175.714 176.117 0.022 0.000 0.992 113 I CA -0.558 60.736 61.300 -0.010 0.000 1.149 113 I CB 1.800 39.788 38.000 -0.021 0.000 1.315 113 I HN 0.641 nan 8.210 nan 0.000 0.446 114 M N 8.366 127.996 119.600 0.051 0.000 2.227 114 M HA 0.628 5.109 4.480 0.001 0.000 0.335 114 M C -1.199 175.150 176.300 0.082 0.000 1.053 114 M CA -0.527 54.832 55.300 0.098 0.000 0.973 114 M CB 1.392 34.105 32.600 0.188 0.000 1.623 114 M HN 0.619 nan 8.290 nan 0.000 0.434 115 I N 0.968 121.577 120.570 0.065 0.000 2.892 115 I HA 0.663 4.834 4.170 0.001 0.000 0.306 115 I C -0.990 175.166 176.117 0.065 0.000 1.078 115 I CA -1.214 60.117 61.300 0.052 0.000 1.032 115 I CB 1.805 39.819 38.000 0.024 0.000 1.229 115 I HN 0.591 nan 8.210 nan 0.000 0.435 116 K N 2.739 123.179 120.400 0.066 0.000 2.295 116 K HA 0.228 4.549 4.320 0.001 0.000 0.270 116 K C -0.404 176.223 176.600 0.045 0.000 1.011 116 K CA -0.047 56.277 56.287 0.062 0.000 0.953 116 K CB 0.736 33.276 32.500 0.066 0.000 0.956 116 K HN 0.590 nan 8.250 nan 0.000 0.477 117 K N 1.964 122.387 120.400 0.040 0.000 2.472 117 K HA 0.073 4.393 4.320 0.001 0.000 0.280 117 K C 0.662 177.278 176.600 0.026 0.000 1.028 117 K CA 1.562 57.867 56.287 0.031 0.000 1.045 117 K CB 0.090 32.607 32.500 0.028 0.000 0.902 117 K HN 0.854 nan 8.250 nan 0.000 0.478 118 G N 1.912 110.725 108.800 0.021 0.000 2.194 118 G HA2 -0.290 3.670 3.960 0.001 0.000 0.236 118 G HA3 -0.290 3.670 3.960 0.001 0.000 0.236 118 G C 0.227 175.136 174.900 0.015 0.000 0.987 118 G CA 0.267 45.377 45.100 0.017 0.000 0.635 118 G HN 0.745 nan 8.290 nan 0.000 0.520 119 T N -0.005 114.560 114.554 0.018 0.000 2.901 119 T HA 0.530 4.881 4.350 0.001 0.000 0.301 119 T C -1.694 173.007 174.700 0.003 0.000 1.012 119 T CA -0.804 61.304 62.100 0.013 0.000 1.135 119 T CB 1.432 70.310 68.868 0.017 0.000 0.936 119 T HN 0.007 nan 8.240 nan 0.000 0.539 120 P HA 0.308 nan 4.420 nan 0.000 0.237 120 P C -0.924 176.363 177.300 -0.020 0.000 1.701 120 P CA -0.037 63.057 63.100 -0.009 0.000 0.955 120 P CB -0.463 31.232 31.700 -0.007 0.000 1.937 121 I N 0.674 121.231 120.570 -0.023 0.000 2.569 121 I HA 0.264 4.434 4.170 0.001 0.000 0.290 121 I C 1.018 177.118 176.117 -0.028 0.000 1.088 121 I CA -0.656 60.621 61.300 -0.039 0.000 1.047 121 I CB 1.876 39.840 38.000 -0.060 0.000 1.237 121 I HN 0.024 nan 8.210 nan 0.000 0.421 122 E N 3.650 123.833 120.200 -0.028 0.000 2.508 122 E HA 0.363 4.713 4.350 0.001 0.000 0.217 122 E C 0.551 177.143 176.600 -0.013 0.000 0.896 122 E CA 0.721 57.111 56.400 -0.016 0.000 1.118 122 E CB 0.803 30.496 29.700 -0.011 0.000 1.133 122 E HN 0.740 nan 8.360 nan 0.000 0.526 123 S N -2.951 112.735 115.700 -0.022 0.000 2.790 123 S HA 0.722 5.193 4.470 0.001 0.000 0.292 123 S C 1.408 176.000 174.600 -0.014 0.000 1.197 123 S CA 0.088 58.285 58.200 -0.004 0.000 0.851 123 S CB 0.948 64.153 63.200 0.008 0.000 1.217 123 S HN 0.809 nan 8.310 nan 0.000 0.526 124 A N 0.248 123.098 122.820 0.050 0.000 1.930 124 A HA 0.321 4.641 4.320 0.001 0.000 0.215 124 A C 2.222 179.827 177.584 0.035 0.000 1.176 124 A CA 1.703 53.794 52.037 0.091 0.000 0.632 124 A CB -1.867 17.338 19.000 0.342 0.000 0.819 124 A HN 1.261 nan 8.150 nan 0.000 0.445 125 E N 0.596 120.814 120.200 0.031 0.000 2.118 125 E HA -0.272 4.079 4.350 0.001 0.000 0.195 125 E C 1.568 178.144 176.600 -0.040 0.000 0.992 125 E CA 1.694 58.090 56.400 -0.006 0.000 0.804 125 E CB -0.910 28.783 29.700 -0.013 0.000 0.741 125 E HN 0.626 nan 8.360 nan 0.000 0.458 126 D N 0.176 120.543 120.400 -0.054 0.000 2.117 126 D HA -0.081 4.559 4.640 0.001 0.000 0.197 126 D C 2.073 178.295 176.300 -0.130 0.000 0.987 126 D CA 1.015 54.970 54.000 -0.075 0.000 0.829 126 D CB -0.249 40.510 40.800 -0.067 0.000 0.961 126 D HN 0.444 nan 8.370 nan 0.000 0.460 127 L N 0.820 121.910 121.223 -0.222 0.000 2.046 127 L HA -0.155 4.185 4.340 0.001 0.000 0.208 127 L C 2.455 179.128 176.870 -0.328 0.000 1.077 127 L CA 1.381 55.957 54.840 -0.441 0.000 0.747 127 L CB -0.570 40.956 42.059 -0.888 0.000 0.896 127 L HN 0.079 nan 8.230 nan 0.000 0.432 128 S N -0.222 115.374 115.700 -0.173 0.000 2.474 128 S HA -0.144 4.327 4.470 0.001 0.000 0.235 128 S C 1.907 176.494 174.600 -0.021 0.000 0.997 128 S CA 1.193 59.381 58.200 -0.020 0.000 0.949 128 S CB -0.399 62.828 63.200 0.045 0.000 0.766 128 S HN 0.416 nan 8.310 nan 0.000 0.517 129 K N -0.279 120.091 120.400 -0.050 0.000 2.387 129 K HA 0.605 4.925 4.320 0.001 0.000 0.198 129 K C 0.821 177.395 176.600 -0.044 0.000 1.022 129 K CA 0.629 56.895 56.287 -0.036 0.000 1.128 129 K CB -0.799 31.681 32.500 -0.032 0.000 0.853 129 K HN 0.921 nan 8.250 nan 0.000 0.523 130 Q N -2.547 117.214 119.800 -0.064 0.000 2.544 130 Q HA 0.747 5.088 4.340 0.001 0.000 0.291 130 Q C 0.906 176.856 176.000 -0.083 0.000 1.068 130 Q CA 0.225 55.992 55.803 -0.060 0.000 0.785 130 Q CB 0.957 nan 28.738 nan 0.000 1.481 130 Q HN 0.724 nan 8.270 nan 0.000 0.430 131 T N -2.189 112.325 114.554 -0.066 0.000 3.046 131 T HA 0.462 4.812 4.350 0.001 0.000 0.270 131 T C 1.570 176.250 174.700 -0.033 0.000 0.920 131 T CA 1.819 63.867 62.100 -0.086 0.000 0.874 131 T CB 0.103 nan 68.868 nan 0.000 1.214 131 T HN 1.039 nan 8.240 nan 0.000 0.536 132 E N 0.962 121.154 120.200 -0.014 0.000 2.106 132 E HA 0.267 4.617 4.350 0.001 0.000 0.192 132 E C 0.870 177.488 176.600 0.030 0.000 0.984 132 E CA 0.716 57.122 56.400 0.009 0.000 0.806 132 E CB -0.432 29.271 29.700 0.006 0.000 0.750 132 E HN 0.779 nan 8.360 nan 0.000 0.458 133 I N 0.750 121.336 120.570 0.027 0.000 2.312 133 I HA 0.545 4.716 4.170 0.001 0.000 0.290 133 I C 0.294 176.489 176.117 0.129 0.000 1.008 133 I CA -0.986 60.354 61.300 0.066 0.000 1.226 133 I CB 1.644 39.663 38.000 0.032 0.000 1.371 133 I HN 0.323 nan 8.210 nan 0.000 0.468 134 A N 7.010 129.939 122.820 0.181 0.000 2.304 134 A HA 0.724 5.044 4.320 0.001 0.000 0.271 134 A C -0.999 176.723 177.584 0.231 0.000 1.091 134 A CA -0.054 52.131 52.037 0.246 0.000 0.812 134 A CB 0.490 19.675 19.000 0.307 0.000 1.056 134 A HN 0.691 nan 8.150 nan 0.000 0.489 135 Y N -1.845 118.495 120.300 0.067 0.000 2.552 135 Y HA 0.757 5.307 4.550 0.000 0.000 0.337 135 Y C -0.011 175.855 175.900 -0.056 0.000 1.094 135 Y CA -0.688 57.280 58.100 -0.219 0.000 1.028 135 Y CB 0.709 39.059 38.460 -0.184 0.000 1.321 135 Y HN 1.079 nan 8.280 nan 0.000 0.456 136 G N 0.105 108.907 108.800 0.003 0.000 2.782 136 G HA2 0.689 4.649 3.960 0.001 0.000 0.304 136 G HA3 0.689 4.649 3.960 0.001 0.000 0.304 136 G C -1.205 173.837 174.900 0.236 0.000 1.315 136 G CA -0.407 44.694 45.100 0.001 0.000 0.791 136 G HN 1.220 nan 8.290 nan 0.000 0.519 137 T N -2.792 112.004 114.554 0.404 0.000 2.716 137 T HA 0.666 5.017 4.350 0.001 0.000 0.286 137 T C -0.955 174.131 174.700 0.645 0.000 1.052 137 T CA -0.632 61.733 62.100 0.442 0.000 1.024 137 T CB 1.467 70.600 68.868 0.442 0.000 1.349 137 T HN 0.995 nan 8.240 nan 0.000 0.525 138 L N 1.374 122.872 121.223 0.459 0.000 2.371 138 L HA 0.522 4.862 4.340 0.001 0.000 0.272 138 L C -0.503 176.543 176.870 0.294 0.000 1.124 138 L CA 0.048 55.135 54.840 0.411 0.000 0.816 138 L CB 0.230 42.481 42.059 0.320 0.000 1.129 138 L HN 0.628 nan 8.230 nan 0.000 0.448 139 D N 2.149 122.691 120.400 0.237 0.000 2.313 139 D HA 0.259 4.899 4.640 0.001 0.000 0.247 139 D C 0.509 176.880 176.300 0.119 0.000 1.094 139 D CA 0.470 54.537 54.000 0.112 0.000 0.925 139 D CB 1.353 42.204 40.800 0.085 0.000 1.188 139 D HN 0.699 nan 8.370 nan 0.000 0.430 140 S N -0.602 115.139 115.700 0.069 0.000 3.476 140 S HA -0.114 4.357 4.470 0.001 0.000 0.309 140 S C 0.508 175.197 174.600 0.148 0.000 1.222 140 S CA 0.832 59.092 58.200 0.100 0.000 0.922 140 S CB -1.287 61.986 63.200 0.122 0.000 1.023 140 S HN 0.733 nan 8.310 nan 0.000 0.591 141 G N 0.560 109.426 108.800 0.109 0.000 2.644 141 G HA2 0.617 4.578 3.960 0.001 0.000 0.307 141 G HA3 0.617 4.578 3.960 0.001 0.000 0.307 141 G C 0.669 175.588 174.900 0.031 0.000 1.250 141 G CA 0.072 45.208 45.100 0.060 0.000 0.996 141 G HN 0.654 nan 8.290 nan 0.000 0.489 142 S N -1.231 114.457 115.700 -0.020 0.000 2.428 142 S HA -0.092 4.379 4.470 0.001 0.000 0.230 142 S C 1.983 176.572 174.600 -0.018 0.000 1.014 142 S CA 1.845 60.035 58.200 -0.016 0.000 0.957 142 S CB -0.337 62.834 63.200 -0.048 0.000 0.784 142 S HN 0.436 nan 8.310 nan 0.000 0.499 143 T N 2.214 116.754 114.554 -0.023 0.000 2.777 143 T HA -0.002 4.349 4.350 0.001 0.000 0.266 143 T C 1.736 176.552 174.700 0.192 0.000 1.040 143 T CA 1.507 63.615 62.100 0.013 0.000 1.141 143 T CB -0.274 68.604 68.868 0.016 0.000 0.868 143 T HN 0.537 nan 8.240 nan 0.000 0.444 144 K N 0.776 121.293 120.400 0.196 0.000 2.057 144 K HA -0.140 4.180 4.320 0.001 0.000 0.207 144 K C 2.273 178.871 176.600 -0.002 0.000 1.049 144 K CA 1.159 57.585 56.287 0.231 0.000 0.931 144 K CB 0.055 32.631 32.500 0.127 0.000 0.714 144 K HN 0.154 nan 8.250 nan 0.000 0.440 145 E N 0.294 120.467 120.200 -0.045 0.000 2.051 145 E HA -0.216 4.134 4.350 0.001 0.000 0.192 145 E C 1.784 178.273 176.600 -0.185 0.000 0.991 145 E CA 1.043 57.358 56.400 -0.142 0.000 0.799 145 E CB -0.460 29.204 29.700 -0.060 0.000 0.748 145 E HN 0.345 nan 8.360 nan 0.000 0.449 146 F N 0.923 120.714 119.950 -0.266 0.000 2.087 146 F HA -0.284 4.243 4.527 0.001 0.000 0.299 146 F C 2.077 177.612 175.800 -0.441 0.000 1.100 146 F CA 1.575 59.345 58.000 -0.384 0.000 1.226 146 F CB -0.386 38.292 39.000 -0.536 0.000 0.983 146 F HN -0.079 nan 8.300 nan 0.000 0.479 147 F N 0.269 120.113 119.950 -0.177 0.000 2.259 147 F HA -0.011 4.516 4.527 0.001 0.000 0.298 147 F C 2.624 177.983 175.800 -0.735 0.000 1.088 147 F CA 1.501 59.362 58.000 -0.232 0.000 1.358 147 F CB -0.811 38.317 39.000 0.214 0.000 1.040 147 F HN -0.091 nan 8.300 nan 0.000 0.505 148 R N 0.977 120.827 120.500 -1.083 0.000 2.115 148 R HA -0.032 4.308 4.340 0.001 0.000 0.226 148 R C 1.948 177.855 176.300 -0.656 0.000 1.100 148 R CA 1.389 56.567 56.100 -1.537 0.000 0.980 148 R CB -0.122 29.456 30.300 -1.205 0.000 0.875 148 R HN 0.145 nan 8.270 nan 0.000 0.445 149 R N 0.577 120.799 120.500 -0.462 0.000 2.609 149 R HA 0.187 4.528 4.340 0.001 0.000 0.326 149 R C 0.003 176.124 176.300 -0.298 0.000 1.090 149 R CA 0.322 56.245 56.100 -0.294 0.000 1.072 149 R CB -0.002 30.162 30.300 -0.226 0.000 1.330 149 R HN 0.185 nan 8.270 nan 0.000 0.572 150 S N -0.209 115.294 115.700 -0.328 0.000 2.480 150 S HA 0.510 4.980 4.470 0.001 0.000 0.286 150 S C 1.189 175.740 174.600 -0.082 0.000 1.180 150 S CA 0.350 58.380 58.200 -0.282 0.000 1.075 150 S CB 1.392 64.376 63.200 -0.361 0.000 0.996 150 S HN 0.635 nan 8.310 nan 0.000 0.487 151 K N 4.183 124.545 120.400 -0.063 0.000 2.354 151 K HA 0.394 4.715 4.320 0.001 0.000 0.194 151 K C 0.660 177.254 176.600 -0.009 0.000 1.045 151 K CA 0.270 56.546 56.287 -0.018 0.000 1.026 151 K CB -0.633 nan 32.500 nan 0.000 0.866 151 K HN 0.844 nan 8.250 nan 0.000 0.530 152 I N 1.841 122.400 120.570 -0.019 0.000 2.742 152 I HA -0.016 4.155 4.170 0.001 0.000 0.287 152 I C 2.056 178.115 176.117 -0.097 0.000 1.186 152 I CA -0.069 61.178 61.300 -0.089 0.000 1.417 152 I CB 0.825 38.722 38.000 -0.173 0.000 1.377 152 I HN 0.400 nan 8.210 nan 0.000 0.556 153 A N 6.808 129.571 122.820 -0.095 0.000 1.894 153 A HA -0.213 4.107 4.320 0.001 0.000 0.220 153 A C 2.177 179.737 177.584 -0.040 0.000 1.237 153 A CA 2.533 54.538 52.037 -0.053 0.000 0.660 153 A CB -0.891 nan 19.000 nan 0.000 0.835 153 A HN 0.648 nan 8.150 nan 0.000 0.461 154 V N -1.051 118.766 119.914 -0.161 0.000 2.295 154 V HA -0.256 3.865 4.120 0.001 0.000 0.246 154 V C 2.392 178.578 176.094 0.152 0.000 1.049 154 V CA 2.267 64.512 62.300 -0.091 0.000 1.024 154 V CB -1.120 30.557 31.823 -0.244 0.000 0.648 154 V HN 0.548 nan 8.190 nan 0.000 0.447 155 F N 1.417 121.504 119.950 0.228 0.000 2.146 155 F HA -0.029 4.498 4.527 0.001 0.000 0.298 155 F C 2.615 178.639 175.800 0.373 0.000 1.096 155 F CA 0.744 58.980 58.000 0.393 0.000 1.275 155 F CB -1.787 37.369 39.000 0.259 0.000 1.008 155 F HN 0.353 nan 8.300 nan 0.000 0.480 156 D N 0.468 121.091 120.400 0.372 0.000 2.123 156 D HA -0.222 4.418 4.640 0.001 0.000 0.196 156 D C 2.163 178.655 176.300 0.321 0.000 0.992 156 D CA 1.743 55.927 54.000 0.307 0.000 0.833 156 D CB -0.738 40.163 40.800 0.167 0.000 0.954 156 D HN 0.370 nan 8.370 nan 0.000 0.455 157 K N -0.987 119.566 120.400 0.255 0.000 2.057 157 K HA -0.050 4.270 4.320 0.001 0.000 0.206 157 K C 2.425 179.197 176.600 0.288 0.000 1.050 157 K CA 1.171 57.587 56.287 0.217 0.000 0.935 157 K CB -0.207 32.382 32.500 0.149 0.000 0.715 157 K HN 0.391 nan 8.250 nan 0.000 0.439 158 M N -0.336 119.492 119.600 0.381 0.000 2.117 158 M HA -0.196 4.284 4.480 0.001 0.000 0.262 158 M C 2.081 178.607 176.300 0.376 0.000 1.065 158 M CA 1.562 57.127 55.300 0.441 0.000 1.114 158 M CB -0.442 32.431 32.600 0.455 0.000 1.361 158 M HN 0.422 nan 8.290 nan 0.000 0.408 159 W N 1.093 122.531 121.300 0.230 0.000 2.388 159 W HA -0.171 4.490 4.660 0.001 0.000 0.294 159 W C 1.585 178.179 176.519 0.125 0.000 1.212 159 W CA 1.630 59.083 57.345 0.181 0.000 1.271 159 W CB -0.291 29.328 29.460 0.264 0.000 1.126 159 W HN 0.164 nan 8.180 nan 0.000 0.535 160 T N 0.492 115.091 114.554 0.075 0.000 2.759 160 T HA -0.312 4.038 4.350 0.001 0.000 0.269 160 T C 1.305 175.918 174.700 -0.145 0.000 1.042 160 T CA 2.016 64.070 62.100 -0.076 0.000 1.140 160 T CB -0.797 68.112 68.868 0.069 0.000 0.864 160 T HN 0.392 nan 8.240 nan 0.000 0.455 161 Y N 1.502 121.710 120.300 -0.153 0.000 2.184 161 Y HA 0.024 4.574 4.550 0.000 0.000 0.290 161 Y C 2.214 177.903 175.900 -0.351 0.000 1.129 161 Y CA 1.100 59.074 58.100 -0.210 0.000 1.144 161 Y CB -0.466 37.891 38.460 -0.172 0.000 0.995 161 Y HN 0.097 nan 8.280 nan 0.000 0.513 162 M N 0.387 119.498 119.600 -0.815 0.000 2.117 162 M HA -0.163 4.317 4.480 0.001 0.000 0.262 162 M C 2.632 178.484 176.300 -0.747 0.000 1.065 162 M CA 2.127 56.834 55.300 -0.988 0.000 1.114 162 M CB -0.660 31.586 32.600 -0.591 0.000 1.361 162 M HN 0.350 nan 8.290 nan 0.000 0.408 163 R N 0.538 120.548 120.500 -0.816 0.000 2.080 163 R HA -0.107 4.234 4.340 0.001 0.000 0.236 163 R C 1.941 178.018 176.300 -0.371 0.000 1.137 163 R CA 2.437 58.121 56.100 -0.695 0.000 0.943 163 R CB -1.938 27.731 30.300 -1.052 0.000 0.846 163 R HN 0.474 nan 8.270 nan 0.000 0.431 164 S N 0.151 115.618 115.700 -0.388 0.000 2.527 164 S HA 0.403 4.873 4.470 0.001 0.000 0.222 164 S C 1.211 175.636 174.600 -0.291 0.000 0.985 164 S CA 0.108 58.152 58.200 -0.261 0.000 0.921 164 S CB -0.211 62.872 63.200 -0.195 0.000 0.772 164 S HN 0.980 nan 8.310 nan 0.000 0.529 165 A N 1.829 124.356 122.820 -0.488 0.000 2.609 165 A HA 0.257 4.577 4.320 0.001 0.000 0.232 165 A C 0.327 177.744 177.584 -0.277 0.000 1.041 165 A CA 0.471 52.189 52.037 -0.531 0.000 0.753 165 A CB -0.022 nan 19.000 nan 0.000 0.966 165 A HN 0.308 nan 8.150 nan 0.000 0.510 166 E N 1.651 121.738 120.200 -0.189 0.000 2.415 166 E HA 0.513 4.864 4.350 0.001 0.000 0.302 166 E C -2.666 173.893 176.600 -0.068 0.000 0.907 166 E CA -0.916 55.420 56.400 -0.107 0.000 0.798 166 E CB 0.569 30.221 29.700 -0.079 0.000 1.315 166 E HN 0.632 nan 8.360 nan 0.000 0.396 167 P HA 0.173 nan 4.420 nan 0.000 0.270 167 P C -0.724 176.518 177.300 -0.097 0.000 1.223 167 P CA -0.515 62.547 63.100 -0.063 0.000 0.785 167 P CB 0.721 32.391 31.700 -0.051 0.000 0.923 168 S N 0.164 115.820 115.700 -0.074 0.000 2.552 168 S HA 0.042 4.512 4.470 0.001 0.000 0.289 168 S C 0.989 175.509 174.600 -0.133 0.000 1.304 168 S CA -0.303 57.849 58.200 -0.079 0.000 1.063 168 S CB -0.055 63.172 63.200 0.045 0.000 0.848 168 S HN 0.335 nan 8.310 nan 0.000 0.499 169 V N 3.364 123.097 119.914 -0.302 0.000 3.647 169 V HA 0.455 4.575 4.120 0.001 0.000 0.279 169 V C 0.077 176.082 176.094 -0.149 0.000 1.314 169 V CA -0.234 61.944 62.300 -0.204 0.000 1.125 169 V CB -1.100 30.545 31.823 -0.295 0.000 0.907 169 V HN 0.614 nan 8.190 nan 0.000 0.434 170 F N 1.775 121.782 119.950 0.094 0.000 2.375 170 F HA 0.695 5.222 4.527 0.001 0.000 0.333 170 F C 0.361 176.234 175.800 0.122 0.000 1.104 170 F CA -0.724 57.367 58.000 0.151 0.000 1.149 170 F CB 1.574 40.643 39.000 0.114 0.000 1.190 170 F HN 0.055 nan 8.300 nan 0.000 0.533 171 V N -0.592 119.547 119.914 0.374 0.000 2.960 171 V HA 0.829 4.949 4.120 0.001 0.000 0.315 171 V C 0.462 176.679 176.094 0.205 0.000 1.087 171 V CA -0.752 61.671 62.300 0.205 0.000 0.982 171 V CB 1.130 33.016 31.823 0.105 0.000 1.039 171 V HN 0.793 nan 8.190 nan 0.000 0.437 172 R N 0.738 121.317 120.500 0.131 0.000 2.127 172 R HA 0.390 4.730 4.340 0.001 0.000 0.217 172 R C 1.132 177.516 176.300 0.141 0.000 1.074 172 R CA 1.517 57.690 56.100 0.122 0.000 0.991 172 R CB -1.014 29.333 30.300 0.078 0.000 0.895 172 R HN 1.331 nan 8.270 nan 0.000 0.450 173 T N -5.799 108.835 114.554 0.133 0.000 2.864 173 T HA 0.345 4.695 4.350 0.001 0.000 0.299 173 T C 0.804 175.603 174.700 0.164 0.000 1.166 173 T CA 0.172 62.364 62.100 0.154 0.000 1.007 173 T CB 1.696 70.624 68.868 0.100 0.000 1.219 173 T HN -0.004 nan 8.240 nan 0.000 0.506 174 T N 1.225 115.912 114.554 0.222 0.000 2.746 174 T HA -0.042 4.308 4.350 0.001 0.000 0.267 174 T C 2.410 177.173 174.700 0.105 0.000 1.039 174 T CA 1.662 63.914 62.100 0.252 0.000 1.142 174 T CB -0.835 68.213 68.868 0.301 0.000 0.866 174 T HN 0.862 nan 8.240 nan 0.000 0.444 175 A N 1.381 124.256 122.820 0.092 0.000 1.948 175 A HA -0.208 4.113 4.320 0.001 0.000 0.220 175 A C 2.214 179.791 177.584 -0.011 0.000 1.177 175 A CA 2.072 54.139 52.037 0.050 0.000 0.636 175 A CB -0.642 18.389 19.000 0.051 0.000 0.815 175 A HN 0.639 nan 8.150 nan 0.000 0.449 176 E N -0.718 119.465 120.200 -0.028 0.000 2.072 176 E HA -0.089 4.261 4.350 0.001 0.000 0.191 176 E C 2.089 178.575 176.600 -0.190 0.000 0.985 176 E CA 0.952 57.307 56.400 -0.075 0.000 0.801 176 E CB -0.407 29.271 29.700 -0.038 0.000 0.750 176 E HN 0.517 nan 8.360 nan 0.000 0.452 177 G N 0.537 109.122 108.800 -0.359 0.000 2.421 177 G HA2 -0.227 3.734 3.960 0.001 0.000 0.216 177 G HA3 -0.227 3.734 3.960 0.001 0.000 0.216 177 G C 1.652 176.266 174.900 -0.476 0.000 1.171 177 G CA 0.962 45.544 45.100 -0.864 0.000 0.775 177 G HN 0.224 nan 8.290 nan 0.000 0.543 178 V N 1.700 121.468 119.914 -0.243 0.000 2.295 178 V HA -0.149 3.971 4.120 0.001 0.000 0.246 178 V C 3.349 179.441 176.094 -0.003 0.000 1.049 178 V CA 2.051 64.341 62.300 -0.016 0.000 1.024 178 V CB -0.973 30.888 31.823 0.063 0.000 0.648 178 V HN 0.473 nan 8.190 nan 0.000 0.447 179 A N -0.086 122.714 122.820 -0.034 0.000 1.940 179 A HA -0.275 4.045 4.320 0.001 0.000 0.219 179 A C 2.406 179.968 177.584 -0.036 0.000 1.176 179 A CA 2.166 54.189 52.037 -0.024 0.000 0.631 179 A CB -0.572 18.408 19.000 -0.032 0.000 0.814 179 A HN 0.507 nan 8.150 nan 0.000 0.446 180 R N -0.540 119.907 120.500 -0.088 0.000 2.075 180 R HA -0.069 4.271 4.340 0.001 0.000 0.232 180 R C 1.935 178.255 176.300 0.033 0.000 1.126 180 R CA 1.594 57.609 56.100 -0.142 0.000 0.963 180 R CB -0.375 29.669 30.300 -0.427 0.000 0.858 180 R HN 0.296 nan 8.270 nan 0.000 0.435 181 V N 1.044 121.068 119.914 0.183 0.000 2.295 181 V HA -0.250 3.870 4.120 0.001 0.000 0.246 181 V C 2.311 178.487 176.094 0.136 0.000 1.049 181 V CA 2.041 64.498 62.300 0.262 0.000 1.024 181 V CB -0.498 31.462 31.823 0.229 0.000 0.648 181 V HN 0.381 nan 8.190 nan 0.000 0.447 182 R N 0.587 121.138 120.500 0.085 0.000 2.193 182 R HA -0.139 4.201 4.340 0.001 0.000 0.229 182 R C 2.032 178.357 176.300 0.042 0.000 1.110 182 R CA 1.419 57.553 56.100 0.057 0.000 0.988 182 R CB -0.176 30.149 30.300 0.040 0.000 0.871 182 R HN 0.676 nan 8.270 nan 0.000 0.458 183 K N -1.278 119.141 120.400 0.032 0.000 2.358 183 K HA 0.221 4.541 4.320 0.001 0.000 0.200 183 K C 0.708 177.322 176.600 0.023 0.000 1.030 183 K CA 0.182 56.479 56.287 0.018 0.000 1.097 183 K CB 0.842 33.340 32.500 -0.004 0.000 0.862 183 K HN -0.183 nan 8.250 nan 0.000 0.534 184 S N 1.479 117.210 115.700 0.051 0.000 2.634 184 S HA 0.107 4.577 4.470 0.001 0.000 0.221 184 S C -0.372 174.269 174.600 0.070 0.000 0.952 184 S CA -0.192 58.048 58.200 0.066 0.000 0.930 184 S CB -0.114 63.165 63.200 0.132 0.000 0.780 184 S HN 0.312 nan 8.310 nan 0.000 0.498 185 K N 0.538 120.971 120.400 0.055 0.000 3.020 185 K HA -0.219 4.102 4.320 0.001 0.000 0.266 185 K C 0.851 177.483 176.600 0.054 0.000 1.067 185 K CA 0.790 57.105 56.287 0.047 0.000 0.780 185 K CB -2.087 30.434 32.500 0.035 0.000 1.220 185 K HN 0.589 nan 8.250 nan 0.000 0.483 186 G N -1.267 107.576 108.800 0.072 0.000 2.175 186 G HA2 -0.308 3.653 3.960 0.001 0.000 0.244 186 G HA3 -0.308 3.653 3.960 0.001 0.000 0.244 186 G C 0.507 175.455 174.900 0.079 0.000 0.982 186 G CA 0.279 45.420 45.100 0.069 0.000 0.641 186 G HN 0.155 nan 8.290 nan 0.000 0.527 187 K N -0.600 119.863 120.400 0.105 0.000 2.410 187 K HA 0.331 4.652 4.320 0.001 0.000 0.200 187 K C -0.339 176.384 176.600 0.204 0.000 1.023 187 K CA -0.249 56.109 56.287 0.119 0.000 1.149 187 K CB 0.259 32.817 32.500 0.096 0.000 0.859 187 K HN 0.562 nan 8.250 nan 0.000 0.514 188 Y N 0.095 120.437 120.300 0.070 0.000 2.396 188 Y HA 0.488 5.039 4.550 0.001 0.000 0.332 188 Y C -1.474 174.501 175.900 0.126 0.000 1.034 188 Y CA -1.359 56.801 58.100 0.100 0.000 1.057 188 Y CB 1.497 40.000 38.460 0.071 0.000 1.220 188 Y HN -0.018 nan 8.280 nan 0.000 0.440 189 A N 5.116 127.665 122.820 -0.451 0.000 2.350 189 A HA 0.646 4.966 4.320 0.001 0.000 0.324 189 A C -2.386 174.940 177.584 -0.429 0.000 1.118 189 A CA -0.565 51.311 52.037 -0.269 0.000 0.783 189 A CB 0.811 19.730 19.000 -0.134 0.000 1.236 189 A HN 0.686 nan 8.150 nan 0.000 0.457 190 Y N 1.914 122.064 120.300 -0.250 0.000 2.352 190 Y HA 0.588 5.139 4.550 0.001 0.000 0.339 190 Y C -0.892 175.019 175.900 0.019 0.000 0.992 190 Y CA -1.207 56.834 58.100 -0.097 0.000 1.100 190 Y CB 1.398 39.924 38.460 0.110 0.000 1.192 190 Y HN 0.555 nan 8.280 nan 0.000 0.458 191 L N 8.271 129.281 121.223 -0.356 0.000 2.255 191 L HA 0.511 4.851 4.340 0.001 0.000 0.289 191 L C -0.603 175.953 176.870 -0.523 0.000 1.046 191 L CA -0.381 54.306 54.840 -0.255 0.000 0.816 191 L CB 0.314 42.388 42.059 0.024 0.000 1.197 191 L HN 0.643 nan 8.230 nan 0.000 0.427 192 L N 0.094 121.109 121.223 -0.347 0.000 2.491 192 L HA 0.628 4.968 4.340 0.001 0.000 0.254 192 L C -0.806 176.004 176.870 -0.100 0.000 1.048 192 L CA -1.081 53.604 54.840 -0.259 0.000 0.855 192 L CB 1.926 43.869 42.059 -0.193 0.000 1.466 192 L HN 0.341 nan 8.230 nan 0.000 0.409 193 E N 0.749 120.922 120.200 -0.044 0.000 2.384 193 E HA 0.052 4.403 4.350 0.001 0.000 0.266 193 E C 0.956 177.583 176.600 0.045 0.000 1.012 193 E CA 0.464 56.847 56.400 -0.027 0.000 0.901 193 E CB 1.262 30.977 29.700 0.025 0.000 0.967 193 E HN 0.771 nan 8.360 nan 0.000 0.435 194 S N 2.038 117.733 115.700 -0.007 0.000 2.392 194 S HA -0.295 4.175 4.470 0.001 0.000 0.232 194 S C 1.976 176.660 174.600 0.140 0.000 1.041 194 S CA 2.013 60.235 58.200 0.036 0.000 1.026 194 S CB -0.981 62.200 63.200 -0.031 0.000 0.845 194 S HN 0.743 nan 8.310 nan 0.000 0.465 195 T N 0.624 115.276 114.554 0.164 0.000 2.684 195 T HA -0.070 4.280 4.350 0.001 0.000 0.267 195 T C 1.876 176.936 174.700 0.600 0.000 1.036 195 T CA 1.648 63.957 62.100 0.348 0.000 1.148 195 T CB -0.652 68.470 68.868 0.424 0.000 0.863 195 T HN 0.403 nan 8.240 nan 0.000 0.436 196 M N 1.170 121.050 119.600 0.466 0.000 2.156 196 M HA 0.024 4.505 4.480 0.001 0.000 0.264 196 M C 2.597 179.112 176.300 0.359 0.000 1.067 196 M CA 1.168 56.719 55.300 0.418 0.000 1.131 196 M CB -0.463 32.349 32.600 0.354 0.000 1.368 196 M HN 0.215 nan 8.290 nan 0.000 0.416 197 N N 1.101 119.970 118.700 0.282 0.000 2.043 197 N HA -0.213 4.527 4.740 0.001 0.000 0.193 197 N C 1.472 177.122 175.510 0.232 0.000 1.037 197 N CA 1.998 55.182 53.050 0.223 0.000 0.851 197 N CB -0.181 38.398 38.487 0.153 0.000 1.027 197 N HN 0.542 nan 8.380 nan 0.000 0.422 198 E N -1.433 118.937 120.200 0.284 0.000 2.204 198 E HA -0.226 4.124 4.350 0.001 0.000 0.194 198 E C 1.873 178.674 176.600 0.335 0.000 0.989 198 E CA 0.811 57.398 56.400 0.312 0.000 0.824 198 E CB -0.644 29.267 29.700 0.351 0.000 0.756 198 E HN 0.554 nan 8.360 nan 0.000 0.477 199 Y N 2.107 122.543 120.300 0.227 0.000 2.153 199 Y HA -0.122 4.429 4.550 0.001 0.000 0.289 199 Y C 2.138 178.018 175.900 -0.032 0.000 1.127 199 Y CA 1.267 59.324 58.100 -0.072 0.000 1.131 199 Y CB -0.073 38.167 38.460 -0.368 0.000 0.995 199 Y HN -0.075 nan 8.280 nan 0.000 0.505 200 I N 1.026 121.584 120.570 -0.019 0.000 2.286 200 I HA -0.275 3.895 4.170 0.001 0.000 0.248 200 I C 2.358 178.426 176.117 -0.080 0.000 1.115 200 I CA 1.790 63.039 61.300 -0.086 0.000 1.392 200 I CB -1.391 36.669 38.000 0.099 0.000 1.065 200 I HN 0.443 nan 8.210 nan 0.000 0.418 201 E N 0.593 120.798 120.200 0.008 0.000 2.265 201 E HA -0.219 4.132 4.350 0.001 0.000 0.196 201 E C 1.213 177.814 176.600 0.002 0.000 0.996 201 E CA 0.880 57.300 56.400 0.034 0.000 0.832 201 E CB 0.257 30.013 29.700 0.092 0.000 0.756 201 E HN 0.388 nan 8.360 nan 0.000 0.491 202 Q N 0.339 120.101 119.800 -0.063 0.000 2.189 202 Q HA 0.207 4.548 4.340 0.001 0.000 0.221 202 Q C -0.456 175.448 176.000 -0.159 0.000 0.848 202 Q CA 0.120 55.885 55.803 -0.062 0.000 1.007 202 Q CB 0.806 29.546 28.738 0.003 0.000 1.116 202 Q HN 0.127 nan 8.270 nan 0.000 0.481 203 R N 0.385 120.767 120.500 -0.197 0.000 2.686 203 R HA 0.427 4.767 4.340 0.001 0.000 0.286 203 R C -0.225 176.020 176.300 -0.093 0.000 0.969 203 R CA -0.791 55.193 56.100 -0.194 0.000 0.898 203 R CB 1.982 32.089 30.300 -0.322 0.000 1.183 203 R HN -0.045 nan 8.270 nan 0.000 0.456 204 K N 2.532 122.896 120.400 -0.059 0.000 2.469 204 K HA 0.034 4.354 4.320 0.001 0.000 0.274 204 K C -1.445 175.143 176.600 -0.020 0.000 0.983 204 K CA -0.826 55.445 56.287 -0.027 0.000 0.974 204 K CB 0.427 32.919 32.500 -0.015 0.000 0.913 204 K HN 0.336 nan 8.250 nan 0.000 0.493 205 P HA 0.057 nan 4.420 nan 0.000 0.258 205 P C -0.687 176.614 177.300 0.002 0.000 1.403 205 P CA -0.015 63.086 63.100 0.001 0.000 0.826 205 P CB -0.496 31.209 31.700 0.008 0.000 1.414 206 c N 1.192 119.789 118.600 -0.005 0.000 4.028 206 c HA -0.126 4.445 4.570 0.001 0.000 0.300 206 c C 1.220 175.318 174.090 0.014 0.000 1.399 206 c CA 1.009 57.339 56.329 0.001 0.000 2.051 206 c CB -3.104 39.407 42.510 0.003 0.000 1.318 206 c HN 0.523 nan 8.230 nan 0.000 0.696 207 D N -0.502 119.909 120.400 0.019 0.000 2.431 207 D HA 0.131 4.771 4.640 0.001 0.000 0.213 207 D C 0.571 176.893 176.300 0.038 0.000 1.130 207 D CA 0.783 54.799 54.000 0.027 0.000 0.834 207 D CB 0.071 40.887 40.800 0.027 0.000 0.985 207 D HN 0.691 nan 8.370 nan 0.000 0.504 208 T N -2.685 111.894 114.554 0.042 0.000 2.942 208 T HA 0.700 5.051 4.350 0.001 0.000 0.289 208 T C -0.253 174.480 174.700 0.055 0.000 1.044 208 T CA -0.963 61.172 62.100 0.057 0.000 1.023 208 T CB 2.546 71.460 68.868 0.076 0.000 1.123 208 T HN 0.094 nan 8.240 nan 0.000 0.512 209 M N 1.151 120.788 119.600 0.062 0.000 2.413 209 M HA 0.444 4.924 4.480 0.001 0.000 0.287 209 M C -1.665 174.671 176.300 0.061 0.000 1.186 209 M CA -0.745 54.589 55.300 0.057 0.000 0.927 209 M CB 2.394 35.020 32.600 0.043 0.000 1.715 209 M HN 0.879 nan 8.290 nan 0.000 0.478 210 K N 3.755 124.194 120.400 0.063 0.000 2.234 210 K HA 0.608 4.928 4.320 0.001 0.000 0.282 210 K C -1.333 175.289 176.600 0.037 0.000 1.039 210 K CA -0.531 55.790 56.287 0.057 0.000 0.928 210 K CB 0.876 33.417 32.500 0.068 0.000 1.039 210 K HN 0.546 nan 8.250 nan 0.000 0.470 211 V N 0.676 120.605 119.914 0.024 0.000 2.735 211 V HA 0.871 4.991 4.120 0.001 0.000 0.310 211 V C 0.145 176.244 176.094 0.008 0.000 1.061 211 V CA 0.060 62.368 62.300 0.014 0.000 0.913 211 V CB 0.702 32.529 31.823 0.007 0.000 1.005 211 V HN 1.104 nan 8.190 nan 0.000 0.428 212 G N 2.259 111.063 108.800 0.007 0.000 2.828 212 G HA2 0.343 4.303 3.960 0.001 0.000 0.463 212 G HA3 0.343 4.303 3.960 0.001 0.000 0.463 212 G C 0.180 175.083 174.900 0.006 0.000 1.394 212 G CA -0.058 45.046 45.100 0.008 0.000 0.862 212 G HN 2.081 nan 8.290 nan 0.000 0.540 213 G N -0.539 108.266 108.800 0.008 0.000 2.528 213 G HA2 0.542 4.502 3.960 0.001 0.000 0.289 213 G HA3 0.542 4.502 3.960 0.001 0.000 0.289 213 G C 0.069 174.961 174.900 -0.013 0.000 1.192 213 G CA -0.205 44.894 45.100 -0.002 0.000 0.921 213 G HN 0.836 nan 8.290 nan 0.000 0.512 214 N N -0.640 118.037 118.700 -0.039 0.000 2.508 214 N HA 0.102 4.842 4.740 0.001 0.000 0.264 214 N C 1.107 176.567 175.510 -0.083 0.000 1.216 214 N CA -0.612 52.387 53.050 -0.085 0.000 0.943 214 N CB 1.492 39.910 38.487 -0.114 0.000 1.113 214 N HN 0.132 nan 8.380 nan 0.000 0.447 215 L N 0.552 121.674 121.223 -0.169 0.000 2.240 215 L HA 0.041 4.381 4.340 0.001 0.000 0.211 215 L C 0.676 177.426 176.870 -0.200 0.000 1.106 215 L CA 1.294 56.030 54.840 -0.173 0.000 0.793 215 L CB -0.732 41.025 42.059 -0.504 0.000 0.927 215 L HN 0.682 nan 8.230 nan 0.000 0.446 216 D N -3.692 116.523 120.400 -0.309 0.000 2.759 216 D HA 0.393 5.034 4.640 0.001 0.000 0.321 216 D C -0.909 175.265 176.300 -0.211 0.000 1.267 216 D CA -0.696 53.160 54.000 -0.239 0.000 0.933 216 D CB 1.178 41.759 40.800 -0.365 0.000 1.431 216 D HN -0.236 nan 8.370 nan 0.000 0.504 217 S N -0.857 114.740 115.700 -0.172 0.000 2.672 217 S HA 0.656 5.126 4.470 0.001 0.000 0.291 217 S C -0.410 174.076 174.600 -0.190 0.000 1.145 217 S CA -0.913 57.184 58.200 -0.172 0.000 1.013 217 S CB 1.387 64.513 63.200 -0.123 0.000 1.017 217 S HN 0.674 nan 8.310 nan 0.000 0.487 218 K N 1.244 121.498 120.400 -0.244 0.000 2.078 218 K HA 0.881 5.201 4.320 0.001 0.000 0.250 218 K C -0.355 176.037 176.600 -0.346 0.000 0.774 218 K CA -1.178 54.949 56.287 -0.266 0.000 0.630 218 K CB 0.598 32.936 32.500 -0.270 0.000 1.548 218 K HN 0.672 nan 8.250 nan 0.000 0.424 219 G N -0.589 107.967 108.800 -0.407 0.000 2.559 219 G HA2 0.502 4.463 3.960 0.001 0.000 0.291 219 G HA3 0.502 4.463 3.960 0.001 0.000 0.291 219 G C -2.126 172.457 174.900 -0.529 0.000 1.424 219 G CA -0.736 44.042 45.100 -0.537 0.000 0.786 219 G HN 0.285 nan 8.290 nan 0.000 0.485 220 Y N -0.403 119.573 120.300 -0.540 0.000 2.352 220 Y HA 0.733 5.283 4.550 0.001 0.000 0.326 220 Y C 0.909 176.406 175.900 -0.671 0.000 1.166 220 Y CA -0.685 57.043 58.100 -0.619 0.000 1.182 220 Y CB 2.119 40.083 38.460 -0.827 0.000 1.216 220 Y HN 0.773 nan 8.280 nan 0.000 0.474 221 G N 1.736 110.541 108.800 0.008 0.000 2.612 221 G HA2 0.611 4.571 3.960 0.001 0.000 0.298 221 G HA3 0.611 4.571 3.960 0.001 0.000 0.298 221 G C -1.359 173.913 174.900 0.621 0.000 1.336 221 G CA -0.978 44.313 45.100 0.318 0.000 0.953 221 G HN 0.567 nan 8.290 nan 0.000 0.482 222 I N 1.391 122.292 120.570 0.550 0.000 2.471 222 I HA 0.389 4.560 4.170 0.001 0.000 0.286 222 I C 0.827 177.039 176.117 0.158 0.000 1.079 222 I CA -0.132 61.352 61.300 0.307 0.000 1.398 222 I CB 1.312 39.411 38.000 0.165 0.000 1.403 222 I HN 0.503 nan 8.210 nan 0.000 0.530 223 A N 5.139 127.951 122.820 -0.013 0.000 2.325 223 A HA 0.849 5.170 4.320 0.001 0.000 0.333 223 A C -0.107 177.335 177.584 -0.237 0.000 1.155 223 A CA -0.411 51.445 52.037 -0.302 0.000 0.814 223 A CB 1.228 19.865 19.000 -0.605 0.000 1.206 223 A HN 0.731 nan 8.150 nan 0.000 0.482 224 T N -0.117 114.275 114.554 -0.269 0.000 2.896 224 T HA 0.774 5.125 4.350 0.001 0.000 0.297 224 T C -3.176 171.382 174.700 -0.235 0.000 1.108 224 T CA -1.974 60.002 62.100 -0.207 0.000 1.004 224 T CB 1.801 70.582 68.868 -0.145 0.000 1.159 224 T HN 0.443 nan 8.240 nan 0.000 0.499 225 P HA 0.190 nan 4.420 nan 0.000 0.269 225 P C -0.444 176.752 177.300 -0.173 0.000 1.209 225 P CA -0.445 62.533 63.100 -0.205 0.000 0.776 225 P CB 0.503 32.102 31.700 -0.168 0.000 0.876 226 K N 1.773 122.068 120.400 -0.175 0.000 2.491 226 K HA 0.201 4.522 4.320 0.001 0.000 0.279 226 K C 1.465 178.007 176.600 -0.096 0.000 1.026 226 K CA 1.763 57.971 56.287 -0.131 0.000 1.070 226 K CB -1.226 31.200 32.500 -0.123 0.000 0.887 226 K HN 0.801 nan 8.250 nan 0.000 0.481 227 G N 2.142 110.896 108.800 -0.076 0.000 2.159 227 G HA2 -0.302 3.659 3.960 0.001 0.000 0.256 227 G HA3 -0.302 3.659 3.960 0.001 0.000 0.256 227 G C 0.187 175.052 174.900 -0.058 0.000 0.977 227 G CA 0.461 45.527 45.100 -0.057 0.000 0.652 227 G HN 0.782 nan 8.290 nan 0.000 0.531 228 S N 0.230 115.885 115.700 -0.074 0.000 2.560 228 S HA 0.464 4.934 4.470 0.001 0.000 0.284 228 S C 2.031 176.597 174.600 -0.056 0.000 1.327 228 S CA 0.911 59.066 58.200 -0.075 0.000 1.055 228 S CB 0.859 64.001 63.200 -0.098 0.000 0.868 228 S HN 1.473 nan 8.310 nan 0.000 0.506 229 S N 5.110 120.780 115.700 -0.051 0.000 2.402 229 S HA -0.061 4.409 4.470 0.001 0.000 0.229 229 S C 1.852 176.435 174.600 -0.028 0.000 1.021 229 S CA 0.804 58.984 58.200 -0.033 0.000 0.974 229 S CB -0.663 62.520 63.200 -0.029 0.000 0.800 229 S HN 0.735 nan 8.310 nan 0.000 0.484 230 L N 1.638 122.830 121.223 -0.051 0.000 2.191 230 L HA -0.017 4.323 4.340 0.001 0.000 0.212 230 L C 2.941 179.805 176.870 -0.010 0.000 1.103 230 L CA 0.929 55.744 54.840 -0.041 0.000 0.769 230 L CB -1.421 40.568 42.059 -0.116 0.000 0.908 230 L HN 0.534 nan 8.230 nan 0.000 0.438 231 G N 0.679 109.463 108.800 -0.026 0.000 2.599 231 G HA2 -0.448 3.512 3.960 0.001 0.000 0.219 231 G HA3 -0.448 3.512 3.960 0.001 0.000 0.219 231 G C 1.293 176.202 174.900 0.015 0.000 1.193 231 G CA 1.558 46.651 45.100 -0.012 0.000 0.778 231 G HN 0.429 nan 8.290 nan 0.000 0.589 232 N N 1.175 119.884 118.700 0.015 0.000 2.025 232 N HA -0.041 4.699 4.740 0.001 0.000 0.194 232 N C 2.442 177.976 175.510 0.040 0.000 1.044 232 N CA 2.359 55.424 53.050 0.025 0.000 0.851 232 N CB -0.588 37.911 38.487 0.021 0.000 1.036 232 N HN 0.314 nan 8.380 nan 0.000 0.422 233 A N 0.277 123.128 122.820 0.051 0.000 1.883 233 A HA -0.131 4.189 4.320 0.001 0.000 0.217 233 A C 2.519 180.150 177.584 0.078 0.000 1.186 233 A CA 2.439 54.519 52.037 0.072 0.000 0.624 233 A CB -1.369 17.691 19.000 0.100 0.000 0.822 233 A HN 0.403 nan 8.150 nan 0.000 0.444 234 V N -0.925 119.040 119.914 0.085 0.000 2.407 234 V HA -0.265 3.855 4.120 0.001 0.000 0.248 234 V C 2.081 178.210 176.094 0.058 0.000 1.055 234 V CA 2.703 65.051 62.300 0.080 0.000 1.049 234 V CB -1.439 30.431 31.823 0.077 0.000 0.662 234 V HN 0.569 nan 8.190 nan 0.000 0.455 235 N N 0.887 119.621 118.700 0.057 0.000 2.084 235 N HA -0.100 4.640 4.740 0.001 0.000 0.190 235 N C 1.691 177.227 175.510 0.045 0.000 1.030 235 N CA 2.143 55.228 53.050 0.058 0.000 0.849 235 N CB -0.494 38.024 38.487 0.052 0.000 1.012 235 N HN 0.576 nan 8.380 nan 0.000 0.423 236 L N -0.350 120.896 121.223 0.039 0.000 2.131 236 L HA -0.065 4.276 4.340 0.001 0.000 0.210 236 L C 2.363 179.243 176.870 0.016 0.000 1.092 236 L CA 1.061 55.921 54.840 0.033 0.000 0.759 236 L CB -0.539 41.544 42.059 0.040 0.000 0.903 236 L HN 0.253 nan 8.230 nan 0.000 0.435 237 A N -0.359 122.465 122.820 0.008 0.000 1.898 237 A HA -0.118 4.202 4.320 0.001 0.000 0.216 237 A C 2.333 179.856 177.584 -0.102 0.000 1.181 237 A CA 1.439 53.436 52.037 -0.066 0.000 0.620 237 A CB -0.684 18.285 19.000 -0.051 0.000 0.819 237 A HN 0.170 nan 8.150 nan 0.000 0.442 238 V N 0.360 120.259 119.914 -0.024 0.000 2.343 238 V HA -0.264 3.856 4.120 0.001 0.000 0.247 238 V C 2.571 178.674 176.094 0.015 0.000 1.051 238 V CA 1.939 64.248 62.300 0.015 0.000 1.036 238 V CB -0.759 31.122 31.823 0.098 0.000 0.654 238 V HN 0.568 nan 8.190 nan 0.000 0.451 239 L N -0.334 120.899 121.223 0.016 0.000 2.046 239 L HA -0.229 4.111 4.340 0.001 0.000 0.208 239 L C 2.588 179.456 176.870 -0.003 0.000 1.077 239 L CA 2.046 56.896 54.840 0.016 0.000 0.747 239 L CB -0.659 41.412 42.059 0.020 0.000 0.896 239 L HN 0.321 nan 8.230 nan 0.000 0.432 240 K N 0.673 121.056 120.400 -0.028 0.000 2.026 240 K HA -0.163 4.157 4.320 0.001 0.000 0.208 240 K C 2.175 178.733 176.600 -0.070 0.000 1.048 240 K CA 1.231 57.495 56.287 -0.039 0.000 0.929 240 K CB -0.082 32.393 32.500 -0.042 0.000 0.713 240 K HN 0.189 nan 8.250 nan 0.000 0.439 241 L N 0.476 121.615 121.223 -0.140 0.000 2.079 241 L HA -0.189 4.151 4.340 0.001 0.000 0.210 241 L C 2.681 179.537 176.870 -0.024 0.000 1.081 241 L CA 1.283 56.051 54.840 -0.119 0.000 0.752 241 L CB -0.557 41.407 42.059 -0.159 0.000 0.896 241 L HN 0.306 nan 8.230 nan 0.000 0.433 242 S N -0.041 115.662 115.700 0.005 0.000 2.355 242 S HA -0.201 4.270 4.470 0.001 0.000 0.222 242 S C 1.839 176.455 174.600 0.026 0.000 1.031 242 S CA 1.440 59.662 58.200 0.037 0.000 0.993 242 S CB -0.082 63.146 63.200 0.048 0.000 0.859 242 S HN 0.445 nan 8.310 nan 0.000 0.453 243 E N 0.305 120.514 120.200 0.016 0.000 2.204 243 E HA -0.098 4.252 4.350 0.001 0.000 0.194 243 E C 2.215 178.826 176.600 0.019 0.000 0.989 243 E CA 0.877 57.287 56.400 0.017 0.000 0.824 243 E CB -0.063 29.646 29.700 0.015 0.000 0.756 243 E HN 0.668 nan 8.360 nan 0.000 0.477 244 Q N -0.778 119.032 119.800 0.016 0.000 2.435 244 Q HA 0.025 4.366 4.340 0.001 0.000 0.207 244 Q C 1.143 177.159 176.000 0.027 0.000 0.956 244 Q CA 0.566 56.383 55.803 0.023 0.000 0.917 244 Q CB 0.613 29.365 28.738 0.024 0.000 0.997 244 Q HN 0.391 nan 8.270 nan 0.000 0.497 245 G N 1.160 109.978 108.800 0.029 0.000 2.159 245 G HA2 -0.300 3.660 3.960 0.001 0.000 0.256 245 G HA3 -0.300 3.660 3.960 0.001 0.000 0.256 245 G C 0.527 175.456 174.900 0.049 0.000 0.977 245 G CA 0.428 45.552 45.100 0.040 0.000 0.652 245 G HN 0.372 nan 8.290 nan 0.000 0.531 246 L N 0.302 121.547 121.223 0.038 0.000 2.056 246 L HA 0.246 4.586 4.340 0.001 0.000 0.207 246 L C 2.776 179.685 176.870 0.065 0.000 1.078 246 L CA 2.274 57.136 54.840 0.036 0.000 0.749 246 L CB -0.292 41.766 42.059 -0.002 0.000 0.901 246 L HN 0.363 nan 8.230 nan 0.000 0.433 247 L N -0.009 121.265 121.223 0.085 0.000 2.042 247 L HA -0.222 4.119 4.340 0.001 0.000 0.210 247 L C 2.769 179.778 176.870 0.231 0.000 1.076 247 L CA 1.789 56.737 54.840 0.180 0.000 0.749 247 L CB -1.741 40.442 42.059 0.207 0.000 0.893 247 L HN 0.541 nan 8.230 nan 0.000 0.432 248 D N 0.182 120.673 120.400 0.152 0.000 2.144 248 D HA -0.221 4.420 4.640 0.001 0.000 0.200 248 D C 2.202 178.598 176.300 0.159 0.000 0.978 248 D CA 1.459 55.542 54.000 0.137 0.000 0.833 248 D CB -0.264 40.588 40.800 0.087 0.000 0.961 248 D HN 0.369 nan 8.370 nan 0.000 0.470 249 K N -0.316 120.165 120.400 0.135 0.000 2.026 249 K HA -0.045 4.276 4.320 0.001 0.000 0.208 249 K C 2.328 179.032 176.600 0.173 0.000 1.048 249 K CA 1.010 57.370 56.287 0.121 0.000 0.929 249 K CB -0.251 32.297 32.500 0.080 0.000 0.713 249 K HN 0.406 nan 8.250 nan 0.000 0.439 250 L N 0.825 122.179 121.223 0.219 0.000 2.093 250 L HA -0.161 4.180 4.340 0.001 0.000 0.208 250 L C 2.595 179.858 176.870 0.655 0.000 1.085 250 L CA 1.118 56.165 54.840 0.346 0.000 0.755 250 L CB -0.424 41.691 42.059 0.094 0.000 0.904 250 L HN 0.201 nan 8.230 nan 0.000 0.435 251 K N 0.797 121.556 120.400 0.597 0.000 2.009 251 K HA -0.171 4.149 4.320 0.001 0.000 0.210 251 K C 1.841 178.715 176.600 0.457 0.000 1.049 251 K CA 1.641 58.206 56.287 0.463 0.000 0.929 251 K CB -0.181 32.401 32.500 0.138 0.000 0.714 251 K HN 0.198 nan 8.250 nan 0.000 0.440 252 N N 0.666 119.567 118.700 0.335 0.000 2.244 252 N HA -0.147 4.594 4.740 0.001 0.000 0.183 252 N C 1.527 177.178 175.510 0.235 0.000 1.016 252 N CA 1.013 54.258 53.050 0.326 0.000 0.866 252 N CB -0.124 38.506 38.487 0.238 0.000 0.980 252 N HN 0.365 nan 8.380 nan 0.000 0.430 253 K N -0.046 120.443 120.400 0.148 0.000 2.057 253 K HA -0.117 4.203 4.320 0.001 0.000 0.206 253 K C 1.210 177.646 176.600 -0.273 0.000 1.050 253 K CA 1.093 57.305 56.287 -0.125 0.000 0.935 253 K CB -0.066 32.267 32.500 -0.278 0.000 0.715 253 K HN 0.161 nan 8.250 nan 0.000 0.439 254 W N -1.136 120.309 121.300 0.243 0.000 3.114 254 W HA 0.121 4.782 4.660 0.000 0.000 0.279 254 W C 1.725 178.209 176.519 -0.059 0.000 1.277 254 W CA -0.793 56.599 57.345 0.079 0.000 1.630 254 W CB 0.206 29.675 29.460 0.016 0.000 1.087 254 W HN 0.164 nan 8.180 nan 0.000 0.637 255 W N -2.194 119.121 121.300 0.025 0.000 2.850 255 W HA 0.014 4.675 4.660 0.001 0.000 0.260 255 W C 1.178 177.358 176.519 -0.565 0.000 1.129 255 W CA 0.763 57.926 57.345 -0.304 0.000 1.587 255 W CB -0.515 28.537 29.460 -0.680 0.000 1.041 255 W HN -0.120 nan 8.180 nan 0.000 0.614 256 Y N -0.158 120.341 120.300 0.332 0.000 2.535 256 Y HA 0.064 4.614 4.550 0.001 0.000 0.264 256 Y C 1.737 177.694 175.900 0.096 0.000 1.087 256 Y CA 0.140 58.348 58.100 0.180 0.000 1.285 256 Y CB -0.834 37.721 38.460 0.158 0.000 1.200 256 Y HN -0.255 nan 8.280 nan 0.000 0.514 257 D N 0.621 121.123 120.400 0.169 0.000 2.264 257 D HA -0.081 4.560 4.640 0.001 0.000 0.208 257 D C 0.941 177.252 176.300 0.018 0.000 0.966 257 D CA 1.291 55.331 54.000 0.067 0.000 0.864 257 D CB -0.056 40.741 40.800 -0.006 0.000 0.933 257 D HN 0.287 nan 8.370 nan 0.000 0.499 258 K N -0.131 120.279 120.400 0.017 0.000 2.455 258 K HA 0.270 4.590 4.320 0.001 0.000 0.206 258 K C 0.673 177.276 176.600 0.006 0.000 1.027 258 K CA -0.305 55.983 56.287 0.002 0.000 1.113 258 K CB 1.505 34.006 32.500 0.002 0.000 0.850 258 K HN -0.063 nan 8.250 nan 0.000 0.503 259 G N 1.907 110.726 108.800 0.032 0.000 2.442 259 G HA2 0.000 3.961 3.960 0.001 0.000 0.249 259 G HA3 0.000 3.961 3.960 0.001 0.000 0.249 259 G C 0.146 175.050 174.900 0.006 0.000 1.263 259 G CA -0.307 44.803 45.100 0.016 0.000 0.846 259 G HN 0.400 nan 8.290 nan 0.000 0.555 260 E N 0.206 120.392 120.200 -0.023 0.000 2.734 260 E HA 0.278 4.629 4.350 0.001 0.000 0.211 260 E C -0.008 176.588 176.600 -0.007 0.000 0.991 260 E CA -0.548 55.844 56.400 -0.013 0.000 1.065 260 E CB 0.049 29.734 29.700 -0.024 0.000 1.047 260 E HN 0.300 nan 8.360 nan 0.000 0.470 261 c N 0.000 118.603 118.600 0.004 0.000 2.653 261 c HA 0.000 4.570 4.570 0.001 0.000 0.325 261 c CA 0.000 56.335 56.329 0.011 0.000 1.963 261 c CB 0.000 42.515 42.510 0.009 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568