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 1mqg_1_A 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 VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEcG 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 0.000 176.615 176.600 0.025 0.000 0.988 4 K CA 0.000 56.296 56.287 0.016 0.000 0.838 4 K CB 0.000 nan 32.500 nan 0.000 1.064 5 T N 2.346 116.917 114.554 0.028 0.000 2.853 5 T HA 0.301 4.640 4.350 -0.018 0.000 0.298 5 T C 0.539 175.252 174.700 0.022 0.000 0.978 5 T CA -0.110 62.018 62.100 0.047 0.000 1.152 5 T CB 0.561 69.449 68.868 0.033 0.000 0.914 5 T HN 0.513 nan 8.240 nan 0.000 0.539 6 V N 5.403 125.335 119.914 0.031 0.000 2.488 6 V HA 0.112 4.221 4.120 -0.018 0.000 0.277 6 V C 0.466 176.559 176.094 -0.001 0.000 1.046 6 V CA -0.479 61.769 62.300 -0.087 0.000 0.986 6 V CB 1.151 32.732 31.823 -0.404 0.000 0.989 6 V HN 0.650 nan 8.190 nan 0.000 0.475 7 V N 6.952 126.842 119.914 -0.040 0.000 2.389 7 V HA 0.196 4.305 4.120 -0.018 0.000 0.264 7 V C 0.190 176.267 176.094 -0.029 0.000 1.049 7 V CA -0.218 62.075 62.300 -0.012 0.000 0.932 7 V CB 1.251 33.059 31.823 -0.025 0.000 1.011 7 V HN 0.607 nan 8.190 nan 0.000 0.475 8 V N 4.497 124.422 119.914 0.018 0.000 2.439 8 V HA 0.387 4.496 4.120 -0.018 0.000 0.282 8 V C 0.460 176.529 176.094 -0.041 0.000 1.039 8 V CA -0.157 62.136 62.300 -0.011 0.000 0.913 8 V CB 1.787 33.636 31.823 0.044 0.000 0.983 8 V HN 0.887 nan 8.190 nan 0.000 0.460 9 T N 3.585 118.097 114.554 -0.070 0.000 2.824 9 T HA 0.652 4.991 4.350 -0.018 0.000 0.280 9 T C -0.338 174.294 174.700 -0.112 0.000 0.995 9 T CA -0.024 62.023 62.100 -0.089 0.000 1.009 9 T CB 1.422 70.239 68.868 -0.086 0.000 0.955 9 T HN 0.951 nan 8.240 nan 0.000 0.452 10 T N 3.454 117.921 114.554 -0.146 0.000 2.671 10 T HA 0.698 5.037 4.350 -0.018 0.000 0.300 10 T C -1.754 172.821 174.700 -0.209 0.000 1.238 10 T CA -0.652 61.344 62.100 -0.173 0.000 1.020 10 T CB 1.171 69.936 68.868 -0.172 0.000 1.503 10 T HN 0.684 nan 8.240 nan 0.000 0.497 11 I N 1.393 121.826 120.570 -0.228 0.000 2.769 11 I HA 0.527 4.686 4.170 -0.018 0.000 0.298 11 I C -1.189 174.835 176.117 -0.156 0.000 1.128 11 I CA -1.319 59.844 61.300 -0.229 0.000 1.031 11 I CB 1.747 39.518 38.000 -0.381 0.000 1.235 11 I HN 0.589 nan 8.210 nan 0.000 0.423 12 L N 5.879 127.038 121.223 -0.106 0.000 2.456 12 L HA 0.309 4.638 4.340 -0.018 0.000 0.277 12 L C -0.631 176.232 176.870 -0.013 0.000 1.124 12 L CA 0.385 55.197 54.840 -0.047 0.000 0.880 12 L CB 0.069 42.121 42.059 -0.012 0.000 1.192 12 L HN 0.503 nan 8.230 nan 0.000 0.463 13 E N 2.447 122.652 120.200 0.009 0.000 2.406 13 E HA 0.240 4.579 4.350 -0.018 0.000 0.297 13 E C -1.315 175.295 176.600 0.017 0.000 0.917 13 E CA -0.387 56.047 56.400 0.057 0.000 0.795 13 E CB 1.480 31.256 29.700 0.127 0.000 1.285 13 E HN 0.367 nan 8.360 nan 0.000 0.400 14 S N 5.951 121.611 115.700 -0.066 0.000 2.549 14 S HA 0.297 4.757 4.470 -0.018 0.000 0.279 14 S C -1.862 172.327 174.600 -0.685 0.000 1.321 14 S CA -0.726 57.312 58.200 -0.269 0.000 1.054 14 S CB 0.990 64.124 63.200 -0.111 0.000 0.899 14 S HN 0.523 nan 8.310 nan 0.000 0.497 15 P HA 0.192 nan 4.420 nan 0.000 0.259 15 P C -0.060 176.735 177.300 -0.843 0.000 1.530 15 P CA -0.075 62.469 63.100 -0.928 0.000 1.022 15 P CB 0.006 31.091 31.700 -1.025 0.000 1.514 16 Y N 0.278 120.332 120.300 -0.410 0.000 2.163 16 Y HA -0.015 4.523 4.550 -0.019 0.000 0.288 16 Y C 1.445 177.185 175.900 -0.267 0.000 1.136 16 Y CA 1.153 59.105 58.100 -0.247 0.000 1.147 16 Y CB -0.228 38.152 38.460 -0.132 0.000 0.987 16 Y HN -0.227 nan 8.280 nan 0.000 0.509 17 V N 1.100 120.967 119.914 -0.078 0.000 2.711 17 V HA 0.406 4.515 4.120 -0.018 0.000 0.304 17 V C -0.778 175.285 176.094 -0.052 0.000 1.097 17 V CA -0.976 61.267 62.300 -0.094 0.000 0.906 17 V CB 1.829 33.587 31.823 -0.109 0.000 1.015 17 V HN 0.071 nan 8.190 nan 0.000 0.427 18 M N 4.520 124.125 119.600 0.007 0.000 2.413 18 M HA 0.593 5.062 4.480 -0.018 0.000 0.287 18 M C -1.002 175.370 176.300 0.120 0.000 1.186 18 M CA -0.547 54.783 55.300 0.050 0.000 0.927 18 M CB 2.638 35.234 32.600 -0.006 0.000 1.715 18 M HN 0.379 nan 8.290 nan 0.000 0.478 19 M N 3.832 123.462 119.600 0.049 0.000 2.188 19 M HA 0.276 4.745 4.480 -0.018 0.000 0.354 19 M C 0.183 176.487 176.300 0.006 0.000 1.342 19 M CA -0.289 54.937 55.300 -0.123 0.000 1.117 19 M CB 0.500 32.818 32.600 -0.470 0.000 1.670 19 M HN 0.537 nan 8.290 nan 0.000 0.466 20 K N 2.169 122.599 120.400 0.052 0.000 2.276 20 K HA 0.240 4.549 4.320 -0.018 0.000 0.259 20 K C 0.958 177.649 176.600 0.151 0.000 1.001 20 K CA 0.058 56.412 56.287 0.111 0.000 0.927 20 K CB 0.008 32.569 32.500 0.102 0.000 0.969 20 K HN 0.672 nan 8.250 nan 0.000 0.490 21 K N 1.770 122.236 120.400 0.111 0.000 2.007 21 K HA -0.320 3.989 4.320 -0.018 0.000 0.231 21 K C 1.875 178.502 176.600 0.045 0.000 1.044 21 K CA 2.952 59.289 56.287 0.083 0.000 0.996 21 K CB -2.273 nan 32.500 nan 0.000 0.738 21 K HN 0.905 nan 8.250 nan 0.000 0.447 22 N N 1.281 119.982 118.700 0.002 0.000 2.758 22 N HA 0.344 5.073 4.740 -0.018 0.000 0.293 22 N C 1.058 176.497 175.510 -0.119 0.000 1.273 22 N CA 0.766 53.766 53.050 -0.083 0.000 1.022 22 N CB -0.966 nan 38.487 nan 0.000 1.334 22 N HN 0.921 nan 8.380 nan 0.000 0.519 23 H N -2.001 117.041 119.070 -0.046 0.000 2.457 23 H HA -0.122 4.423 4.556 -0.018 0.000 0.297 23 H C 1.569 176.848 175.328 -0.082 0.000 1.092 23 H CA 1.719 57.715 56.048 -0.087 0.000 1.309 23 H CB 0.052 29.730 29.762 -0.140 0.000 1.382 23 H HN 0.602 nan 8.280 nan 0.000 0.535 24 E N 0.319 120.121 120.200 -0.664 0.000 2.333 24 E HA -0.102 4.237 4.350 -0.018 0.000 0.198 24 E C 1.996 178.502 176.600 -0.157 0.000 1.007 24 E CA 1.398 57.575 56.400 -0.372 0.000 0.845 24 E CB -0.103 29.358 29.700 -0.399 0.000 0.766 24 E HN 0.771 nan 8.360 nan 0.000 0.507 25 M N -0.145 119.377 119.600 -0.129 0.000 2.431 25 M HA 0.322 4.791 4.480 -0.018 0.000 0.237 25 M C 0.388 176.663 176.300 -0.041 0.000 1.130 25 M CA 0.576 55.834 55.300 -0.070 0.000 1.002 25 M CB -0.510 32.054 32.600 -0.059 0.000 1.524 25 M HN -0.032 nan 8.290 nan 0.000 0.482 26 L N -0.449 120.752 121.223 -0.036 0.000 2.211 26 L HA 0.854 5.183 4.340 -0.018 0.000 0.259 26 L C -0.031 176.829 176.870 -0.017 0.000 1.031 26 L CA -1.225 53.604 54.840 -0.019 0.000 0.877 26 L CB 1.905 43.956 42.059 -0.012 0.000 1.457 26 L HN 0.573 nan 8.230 nan 0.000 0.466 27 E N -1.016 119.175 120.200 -0.015 0.000 2.430 27 E HA 0.588 4.927 4.350 -0.018 0.000 0.279 27 E C -0.265 176.332 176.600 -0.006 0.000 1.003 27 E CA -0.499 55.894 56.400 -0.011 0.000 0.801 27 E CB 1.915 31.611 29.700 -0.006 0.000 1.313 27 E HN 0.746 nan 8.360 nan 0.000 0.459 28 G N 2.058 110.862 108.800 0.008 0.000 2.578 28 G HA2 -0.372 3.577 3.960 -0.018 0.000 0.275 28 G HA3 -0.372 3.577 3.960 -0.018 0.000 0.275 28 G C 0.398 175.340 174.900 0.070 0.000 1.271 28 G CA 0.433 45.550 45.100 0.028 0.000 0.941 28 G HN 0.639 nan 8.290 nan 0.000 0.564 29 N N 0.853 119.596 118.700 0.072 0.000 2.348 29 N HA -0.035 4.694 4.740 -0.018 0.000 0.185 29 N C 2.097 177.699 175.510 0.153 0.000 1.019 29 N CA 1.459 54.604 53.050 0.158 0.000 0.880 29 N CB -0.328 38.179 38.487 0.034 0.000 0.965 29 N HN 0.602 nan 8.380 nan 0.000 0.437 30 E N 0.357 120.595 120.200 0.062 0.000 2.409 30 E HA -0.023 4.316 4.350 -0.018 0.000 0.198 30 E C 1.855 178.458 176.600 0.006 0.000 1.024 30 E CA 0.304 56.732 56.400 0.046 0.000 0.861 30 E CB -0.241 29.473 29.700 0.023 0.000 0.788 30 E HN 0.504 nan 8.360 nan 0.000 0.521 31 R N -1.025 119.420 120.500 -0.091 0.000 2.189 31 R HA 0.025 4.354 4.340 -0.018 0.000 0.218 31 R C 0.149 176.215 176.300 -0.391 0.000 1.074 31 R CA 0.693 56.626 56.100 -0.279 0.000 0.991 31 R CB 0.040 30.022 30.300 -0.530 0.000 0.883 31 R HN 0.350 nan 8.270 nan 0.000 0.457 32 Y N 0.312 120.634 120.300 0.035 0.000 2.534 32 Y HA 0.297 4.836 4.550 -0.018 0.000 0.329 32 Y C 0.149 176.076 175.900 0.045 0.000 1.154 32 Y CA -1.223 56.888 58.100 0.017 0.000 1.192 32 Y CB 1.286 39.745 38.460 -0.001 0.000 1.275 32 Y HN 0.000 nan 8.280 nan 0.000 0.491 33 E N -0.326 119.990 120.200 0.194 0.000 2.407 33 E HA 0.777 5.116 4.350 -0.018 0.000 0.279 33 E C -0.867 175.637 176.600 -0.161 0.000 1.012 33 E CA -1.144 55.338 56.400 0.136 0.000 0.800 33 E CB 2.355 32.214 29.700 0.267 0.000 1.276 33 E HN 0.923 nan 8.360 nan 0.000 0.452 34 G N 0.038 108.514 108.800 -0.541 0.000 2.351 34 G HA2 -0.106 3.843 3.960 -0.018 0.000 0.353 34 G HA3 -0.106 3.843 3.960 -0.018 0.000 0.353 34 G C -0.616 173.620 174.900 -1.107 0.000 1.358 34 G CA -0.322 43.930 45.100 -1.413 0.000 0.995 34 G HN 0.638 nan 8.290 nan 0.000 0.611 35 Y N -0.099 119.381 120.300 -1.366 0.000 2.128 35 Y HA -0.128 4.412 4.550 -0.017 0.000 0.284 35 Y C 2.913 178.726 175.900 -0.144 0.000 1.154 35 Y CA 3.069 60.866 58.100 -0.505 0.000 1.149 35 Y CB -0.388 37.975 38.460 -0.163 0.000 0.976 35 Y HN 0.551 nan 8.280 nan 0.000 0.505 36 C N -1.013 118.385 119.300 0.162 0.000 2.468 36 C HA -0.027 4.422 4.460 -0.018 0.000 0.277 36 C C 2.740 177.690 174.990 -0.066 0.000 1.400 36 C CA 0.729 59.784 59.018 0.062 0.000 1.770 36 C CB -1.112 26.690 27.740 0.103 0.000 1.905 36 C HN 0.501 nan 8.230 nan 0.000 0.519 37 V N 1.047 120.921 119.914 -0.066 0.000 2.379 37 V HA -0.148 3.961 4.120 -0.018 0.000 0.245 37 V C 2.071 178.177 176.094 0.021 0.000 1.044 37 V CA 2.064 64.364 62.300 0.000 0.000 1.036 37 V CB -0.581 31.268 31.823 0.043 0.000 0.664 37 V HN 0.427 nan 8.190 nan 0.000 0.453 38 D N 0.018 120.428 120.400 0.017 0.000 2.144 38 D HA -0.127 4.502 4.640 -0.018 0.000 0.200 38 D C 1.923 178.176 176.300 -0.078 0.000 0.978 38 D CA 0.980 55.005 54.000 0.041 0.000 0.833 38 D CB -0.254 40.635 40.800 0.148 0.000 0.961 38 D HN 0.331 nan 8.370 nan 0.000 0.470 39 L N 0.850 121.955 121.223 -0.196 0.000 2.093 39 L HA -0.016 4.313 4.340 -0.018 0.000 0.208 39 L C 2.053 178.792 176.870 -0.218 0.000 1.085 39 L CA 1.549 56.230 54.840 -0.267 0.000 0.755 39 L CB -0.760 41.053 42.059 -0.409 0.000 0.904 39 L HN -0.035 nan 8.230 nan 0.000 0.435 40 A N -0.400 122.297 122.820 -0.205 0.000 1.902 40 A HA -0.098 4.212 4.320 -0.018 0.000 0.217 40 A C 2.459 179.796 177.584 -0.411 0.000 1.181 40 A CA 1.799 53.647 52.037 -0.314 0.000 0.623 40 A CB -1.148 17.678 19.000 -0.290 0.000 0.818 40 A HN 0.568 nan 8.150 nan 0.000 0.443 41 A N -0.394 122.331 122.820 -0.158 0.000 1.902 41 A HA -0.134 4.175 4.320 -0.018 0.000 0.217 41 A C 1.937 179.465 177.584 -0.094 0.000 1.181 41 A CA 1.639 53.661 52.037 -0.026 0.000 0.623 41 A CB -0.403 18.659 19.000 0.103 0.000 0.818 41 A HN 0.470 nan 8.150 nan 0.000 0.443 42 E N 0.041 120.192 120.200 -0.081 0.000 2.077 42 E HA -0.141 4.198 4.350 -0.018 0.000 0.193 42 E C 2.036 178.625 176.600 -0.018 0.000 0.989 42 E CA 0.944 57.334 56.400 -0.015 0.000 0.800 42 E CB -0.362 29.322 29.700 -0.025 0.000 0.746 42 E HN 0.576 nan 8.360 nan 0.000 0.452 43 I N 1.098 121.584 120.570 -0.139 0.000 2.202 43 I HA -0.162 3.997 4.170 -0.018 0.000 0.242 43 I C 2.476 178.386 176.117 -0.344 0.000 1.091 43 I CA 0.929 62.143 61.300 -0.144 0.000 1.368 43 I CB -1.516 36.419 38.000 -0.108 0.000 1.058 43 I HN -0.065 nan 8.210 nan 0.000 0.410 44 A N 1.412 123.838 122.820 -0.655 0.000 1.873 44 A HA -0.297 4.012 4.320 -0.018 0.000 0.218 44 A C 2.683 179.854 177.584 -0.689 0.000 1.193 44 A CA 3.250 54.514 52.037 -1.289 0.000 0.629 44 A CB -1.076 17.405 19.000 -0.864 0.000 0.826 44 A HN 0.422 nan 8.150 nan 0.000 0.447 45 K N -0.938 119.265 120.400 -0.327 0.000 2.032 45 K HA -0.216 4.093 4.320 -0.018 0.000 0.209 45 K C 1.939 178.401 176.600 -0.230 0.000 1.048 45 K CA 1.855 58.008 56.287 -0.223 0.000 0.927 45 K CB -1.339 31.060 32.500 -0.169 0.000 0.712 45 K HN 0.799 nan 8.250 nan 0.000 0.441 46 H N -1.246 117.726 119.070 -0.162 0.000 2.521 46 H HA 0.018 4.563 4.556 -0.018 0.000 0.286 46 H C 1.780 177.061 175.328 -0.079 0.000 1.034 46 H CA 1.404 57.394 56.048 -0.098 0.000 1.278 46 H CB -0.007 29.711 29.762 -0.074 0.000 1.386 46 H HN 0.557 nan 8.280 nan 0.000 0.567 47 C N -0.772 118.506 119.300 -0.036 0.000 2.865 47 C HA 0.284 4.733 4.460 -0.018 0.000 0.280 47 C C 1.541 176.557 174.990 0.044 0.000 1.255 47 C CA 0.523 59.569 59.018 0.047 0.000 1.705 47 C CB -0.054 27.800 27.740 0.191 0.000 2.080 47 C HN 0.758 nan 8.230 nan 0.000 0.591 48 G N 1.953 110.701 108.800 -0.087 0.000 2.289 48 G HA2 -0.201 3.748 3.960 -0.018 0.000 0.280 48 G HA3 -0.201 3.748 3.960 -0.018 0.000 0.280 48 G C -0.389 174.568 174.900 0.095 0.000 1.089 48 G CA 0.457 45.543 45.100 -0.023 0.000 0.939 48 G HN 0.769 nan 8.290 nan 0.000 0.499 49 F N -2.266 117.717 119.950 0.055 0.000 2.588 49 F HA 0.960 5.476 4.527 -0.019 0.000 0.314 49 F C -0.208 175.677 175.800 0.141 0.000 1.069 49 F CA -1.763 56.281 58.000 0.074 0.000 0.931 49 F CB 0.792 39.827 39.000 0.058 0.000 1.260 49 F HN 0.424 nan 8.300 nan 0.000 0.465 50 K N 1.268 121.948 120.400 0.467 0.000 2.110 50 K HA 0.765 5.075 4.320 -0.018 0.000 0.263 50 K C -1.675 175.236 176.600 0.519 0.000 0.975 50 K CA -0.029 56.464 56.287 0.344 0.000 0.895 50 K CB 0.842 33.427 32.500 0.143 0.000 1.060 50 K HN 1.080 nan 8.250 nan 0.000 0.448 51 Y N -2.369 118.071 120.300 0.233 0.000 2.677 51 Y HA 0.792 5.331 4.550 -0.018 0.000 0.334 51 Y C -0.561 175.400 175.900 0.102 0.000 1.154 51 Y CA -1.365 56.851 58.100 0.193 0.000 1.070 51 Y CB 1.390 40.046 38.460 0.326 0.000 1.294 51 Y HN 0.480 nan 8.280 nan 0.000 0.475 52 K N 2.055 122.554 120.400 0.164 0.000 2.541 52 K HA 0.584 4.893 4.320 -0.018 0.000 0.250 52 K C -1.740 174.942 176.600 0.137 0.000 0.950 52 K CA -0.626 55.697 56.287 0.060 0.000 0.805 52 K CB 1.018 33.538 32.500 0.033 0.000 1.166 52 K HN 0.875 nan 8.250 nan 0.000 0.430 53 L N 4.327 125.625 121.223 0.125 0.000 2.361 53 L HA 0.430 4.759 4.340 -0.018 0.000 0.278 53 L C 0.722 177.567 176.870 -0.041 0.000 1.113 53 L CA -0.172 54.695 54.840 0.045 0.000 0.849 53 L CB 1.261 43.311 42.059 -0.015 0.000 1.155 53 L HN 0.940 nan 8.230 nan 0.000 0.452 54 T N 0.969 115.477 114.554 -0.077 0.000 2.893 54 T HA 0.599 4.938 4.350 -0.018 0.000 0.291 54 T C -0.369 174.253 174.700 -0.131 0.000 1.028 54 T CA -0.903 61.153 62.100 -0.073 0.000 0.995 54 T CB 1.948 70.799 68.868 -0.029 0.000 1.051 54 T HN 0.154 nan 8.240 nan 0.000 0.470 55 I N 3.051 123.554 120.570 -0.111 0.000 2.325 55 I HA 0.251 4.410 4.170 -0.018 0.000 0.291 55 I C 1.051 177.119 176.117 -0.081 0.000 1.019 55 I CA -1.150 60.078 61.300 -0.119 0.000 1.302 55 I CB 1.008 38.961 38.000 -0.079 0.000 1.401 55 I HN 0.673 nan 8.210 nan 0.000 0.485 56 V N 7.592 127.445 119.914 -0.102 0.000 2.681 56 V HA 0.007 4.116 4.120 -0.018 0.000 0.306 56 V C 1.651 177.716 176.094 -0.050 0.000 1.077 56 V CA 1.035 63.288 62.300 -0.079 0.000 1.224 56 V CB 0.955 32.713 31.823 -0.109 0.000 0.879 56 V HN 1.043 nan 8.190 nan 0.000 0.494 57 G N 5.049 113.835 108.800 -0.024 0.000 2.476 57 G HA2 -0.267 3.682 3.960 -0.018 0.000 0.218 57 G HA3 -0.267 3.682 3.960 -0.018 0.000 0.218 57 G C 0.873 175.771 174.900 -0.004 0.000 1.164 57 G CA 0.989 46.085 45.100 -0.008 0.000 0.768 57 G HN 1.045 nan 8.290 nan 0.000 0.560 58 D N -0.721 119.679 120.400 -0.000 0.000 2.328 58 D HA 0.242 4.871 4.640 -0.018 0.000 0.221 58 D C 1.664 177.964 176.300 -0.001 0.000 1.072 58 D CA 0.445 54.450 54.000 0.008 0.000 0.850 58 D CB -0.622 40.193 40.800 0.025 0.000 0.922 58 D HN 0.516 nan 8.370 nan 0.000 0.516 59 G N 0.299 109.081 108.800 -0.029 0.000 2.187 59 G HA2 -0.347 3.602 3.960 -0.018 0.000 0.261 59 G HA3 -0.347 3.602 3.960 -0.018 0.000 0.261 59 G C 0.130 174.998 174.900 -0.054 0.000 1.000 59 G CA 0.653 45.723 45.100 -0.049 0.000 0.718 59 G HN 0.506 nan 8.290 nan 0.000 0.519 60 K N -1.803 118.573 120.400 -0.039 0.000 2.185 60 K HA 0.629 4.938 4.320 -0.018 0.000 0.240 60 K C 0.636 177.210 176.600 -0.043 0.000 0.983 60 K CA -1.036 55.266 56.287 0.025 0.000 0.873 60 K CB 1.049 33.600 32.500 0.086 0.000 1.118 60 K HN 0.005 nan 8.250 nan 0.000 0.441 61 Y N 0.147 120.476 120.300 0.047 0.000 2.230 61 Y HA 0.149 4.689 4.550 -0.016 0.000 0.294 61 Y C 1.043 176.996 175.900 0.087 0.000 1.120 61 Y CA 0.836 58.964 58.100 0.047 0.000 1.129 61 Y CB 0.653 39.140 38.460 0.044 0.000 1.040 61 Y HN 0.766 nan 8.280 nan 0.000 0.519 62 G N -0.588 108.391 108.800 0.299 0.000 1.980 62 G HA2 0.506 4.455 3.960 -0.018 0.000 0.198 62 G HA3 0.506 4.455 3.960 -0.018 0.000 0.198 62 G C -1.741 173.400 174.900 0.402 0.000 1.587 62 G CA -0.330 44.967 45.100 0.327 0.000 0.975 62 G HN 0.416 nan 8.290 nan 0.000 0.682 63 A N 2.346 125.359 122.820 0.320 0.000 2.594 63 A HA 0.920 5.229 4.320 -0.018 0.000 0.295 63 A C -0.446 176.935 177.584 -0.339 0.000 1.071 63 A CA -0.842 51.218 52.037 0.038 0.000 0.685 63 A CB 1.787 20.791 19.000 0.006 0.000 1.285 63 A HN 1.004 nan 8.150 nan 0.000 0.405 64 R N 1.241 121.207 120.500 -0.889 0.000 2.229 64 R HA 0.363 4.692 4.340 -0.018 0.000 0.328 64 R C -1.245 174.780 176.300 -0.459 0.000 1.009 64 R CA -0.528 54.970 56.100 -1.004 0.000 0.864 64 R CB 0.492 29.837 30.300 -1.593 0.000 1.085 64 R HN 0.761 nan 8.270 nan 0.000 0.453 65 D N 3.238 123.469 120.400 -0.282 0.000 2.472 65 D HA -0.016 4.613 4.640 -0.018 0.000 0.248 65 D C 0.890 177.092 176.300 -0.162 0.000 1.174 65 D CA 0.540 54.443 54.000 -0.162 0.000 0.883 65 D CB 1.352 42.094 40.800 -0.097 0.000 1.149 65 D HN 0.650 nan 8.370 nan 0.000 0.488 66 A N 3.623 126.367 122.820 -0.127 0.000 2.121 66 A HA -0.161 4.148 4.320 -0.018 0.000 0.218 66 A C 1.608 179.150 177.584 -0.071 0.000 1.154 66 A CA 1.243 53.218 52.037 -0.103 0.000 0.679 66 A CB -0.096 18.857 19.000 -0.079 0.000 0.795 66 A HN 0.654 nan 8.150 nan 0.000 0.458 67 D N -1.230 119.133 120.400 -0.062 0.000 2.262 67 D HA -0.095 4.534 4.640 -0.018 0.000 0.212 67 D C 1.659 177.935 176.300 -0.041 0.000 0.964 67 D CA 1.729 55.703 54.000 -0.043 0.000 0.875 67 D CB -1.090 39.690 40.800 -0.033 0.000 0.996 67 D HN 0.407 nan 8.370 nan 0.000 0.497 68 T N -4.577 109.948 114.554 -0.049 0.000 3.044 68 T HA 0.324 4.663 4.350 -0.018 0.000 0.250 68 T C 1.527 176.202 174.700 -0.042 0.000 1.081 68 T CA 1.300 63.376 62.100 -0.041 0.000 1.040 68 T CB -0.083 68.762 68.868 -0.038 0.000 0.962 68 T HN 0.450 nan 8.240 nan 0.000 0.506 69 K N 0.375 120.733 120.400 -0.071 0.000 3.407 69 K HA -0.142 4.167 4.320 -0.018 0.000 0.312 69 K C 0.228 176.795 176.600 -0.055 0.000 1.302 69 K CA 1.463 57.703 56.287 -0.078 0.000 0.931 69 K CB -2.924 nan 32.500 nan 0.000 1.257 69 K HN 0.780 nan 8.250 nan 0.000 0.454 70 I N -0.257 120.287 120.570 -0.043 0.000 2.385 70 I HA 0.511 4.670 4.170 -0.018 0.000 0.294 70 I C 0.685 176.849 176.117 0.077 0.000 0.988 70 I CA -1.062 60.292 61.300 0.090 0.000 1.265 70 I CB 1.194 39.218 38.000 0.039 0.000 1.388 70 I HN 0.334 nan 8.210 nan 0.000 0.480 71 W N 6.108 127.590 121.300 0.304 0.000 2.287 71 W HA 0.201 4.849 4.660 -0.019 0.000 0.313 71 W C 0.458 177.092 176.519 0.191 0.000 1.267 71 W CA -0.087 57.355 57.345 0.162 0.000 1.201 71 W CB 0.539 29.989 29.460 -0.018 0.000 1.196 71 W HN 0.523 nan 8.180 nan 0.000 0.536 72 N N 1.594 120.483 118.700 0.315 0.000 2.813 72 N HA 0.786 5.515 4.740 -0.018 0.000 0.320 72 N C 0.608 176.235 175.510 0.195 0.000 1.315 72 N CA 0.022 53.202 53.050 0.217 0.000 0.871 72 N CB -0.115 38.448 38.487 0.126 0.000 1.241 72 N HN 0.677 nan 8.380 nan 0.000 0.602 73 G N -0.704 108.168 108.800 0.120 0.000 2.601 73 G HA2 -0.314 3.635 3.960 -0.018 0.000 0.261 73 G HA3 -0.314 3.635 3.960 -0.018 0.000 0.261 73 G C 0.645 175.565 174.900 0.033 0.000 1.289 73 G CA 0.560 45.703 45.100 0.071 0.000 0.920 73 G HN 0.664 nan 8.290 nan 0.000 0.571 74 M N -0.639 118.954 119.600 -0.013 0.000 2.159 74 M HA -0.086 4.383 4.480 -0.018 0.000 0.263 74 M C 2.809 179.066 176.300 -0.071 0.000 1.063 74 M CA 1.937 57.204 55.300 -0.055 0.000 1.110 74 M CB -0.522 32.028 32.600 -0.083 0.000 1.374 74 M HN 0.375 nan 8.290 nan 0.000 0.411 75 V N 0.351 120.238 119.914 -0.044 0.000 2.332 75 V HA -0.223 3.886 4.120 -0.018 0.000 0.248 75 V C 2.575 178.530 176.094 -0.232 0.000 1.055 75 V CA 2.246 64.442 62.300 -0.174 0.000 1.038 75 V CB -1.646 30.086 31.823 -0.151 0.000 0.651 75 V HN 0.635 nan 8.190 nan 0.000 0.450 76 G N -0.569 108.195 108.800 -0.059 0.000 2.418 76 G HA2 -0.225 3.724 3.960 -0.018 0.000 0.217 76 G HA3 -0.225 3.724 3.960 -0.018 0.000 0.217 76 G C 1.437 176.268 174.900 -0.115 0.000 1.158 76 G CA 0.801 45.850 45.100 -0.085 0.000 0.771 76 G HN 0.581 nan 8.290 nan 0.000 0.545 77 E N 0.071 120.247 120.200 -0.041 0.000 2.153 77 E HA -0.056 4.283 4.350 -0.018 0.000 0.194 77 E C 2.534 179.076 176.600 -0.096 0.000 0.988 77 E CA 0.504 56.886 56.400 -0.029 0.000 0.811 77 E CB -0.137 29.544 29.700 -0.032 0.000 0.746 77 E HN 0.433 nan 8.360 nan 0.000 0.466 78 L N 0.280 121.397 121.223 -0.176 0.000 2.049 78 L HA -0.121 4.208 4.340 -0.018 0.000 0.203 78 L C 2.510 179.222 176.870 -0.264 0.000 1.074 78 L CA 0.573 55.286 54.840 -0.211 0.000 0.749 78 L CB -0.413 41.491 42.059 -0.257 0.000 0.907 78 L HN -0.006 nan 8.230 nan 0.000 0.439 79 V N -0.996 118.664 119.914 -0.423 0.000 2.343 79 V HA -0.284 3.825 4.120 -0.018 0.000 0.247 79 V C 1.611 177.469 176.094 -0.394 0.000 1.051 79 V CA 1.657 63.633 62.300 -0.540 0.000 1.036 79 V CB -0.691 30.584 31.823 -0.914 0.000 0.654 79 V HN 0.368 nan 8.190 nan 0.000 0.451 80 Y N 0.397 120.673 120.300 -0.040 0.000 2.532 80 Y HA 0.522 5.061 4.550 -0.018 0.000 0.283 80 Y C 1.740 177.625 175.900 -0.025 0.000 1.181 80 Y CA -0.420 57.670 58.100 -0.017 0.000 1.256 80 Y CB -0.312 38.154 38.460 0.011 0.000 1.112 80 Y HN 0.294 nan 8.280 nan 0.000 0.521 81 G N 0.125 108.953 108.800 0.047 0.000 2.136 81 G HA2 -0.329 3.620 3.960 -0.018 0.000 0.242 81 G HA3 -0.329 3.620 3.960 -0.018 0.000 0.242 81 G C 1.266 176.172 174.900 0.010 0.000 0.989 81 G CA 0.504 45.615 45.100 0.018 0.000 0.682 81 G HN 0.451 nan 8.290 nan 0.000 0.522 82 K N -0.339 120.067 120.400 0.011 0.000 2.323 82 K HA 0.535 4.845 4.320 -0.018 0.000 0.197 82 K C 1.183 177.768 176.600 -0.024 0.000 1.043 82 K CA 1.004 57.293 56.287 0.003 0.000 0.997 82 K CB 0.460 32.972 32.500 0.020 0.000 0.807 82 K HN 0.679 nan 8.250 nan 0.000 0.497 83 A N 0.491 123.282 122.820 -0.048 0.000 2.469 83 A HA 0.330 4.639 4.320 -0.018 0.000 0.299 83 A C -0.693 176.836 177.584 -0.092 0.000 1.098 83 A CA -0.729 51.268 52.037 -0.067 0.000 0.737 83 A CB 1.279 20.234 19.000 -0.074 0.000 1.312 83 A HN -0.049 nan 8.150 nan 0.000 0.414 84 D N -0.156 120.180 120.400 -0.106 0.000 2.338 84 D HA 0.209 4.839 4.640 -0.018 0.000 0.208 84 D C 0.068 176.271 176.300 -0.160 0.000 0.997 84 D CA 1.130 55.046 54.000 -0.139 0.000 0.880 84 D CB 0.811 41.510 40.800 -0.167 0.000 0.980 84 D HN 0.476 nan 8.370 nan 0.000 0.509 85 I N -0.293 120.190 120.570 -0.145 0.000 2.828 85 I HA 0.431 4.590 4.170 -0.018 0.000 0.295 85 I C -2.086 173.968 176.117 -0.104 0.000 1.459 85 I CA -0.803 60.416 61.300 -0.135 0.000 1.015 85 I CB 2.154 40.064 38.000 -0.151 0.000 1.345 85 I HN -0.200 nan 8.210 nan 0.000 0.449 86 A N 7.852 130.617 122.820 -0.091 0.000 2.304 86 A HA 0.796 5.105 4.320 -0.018 0.000 0.314 86 A C -1.062 176.509 177.584 -0.021 0.000 1.187 86 A CA -0.420 51.576 52.037 -0.067 0.000 0.810 86 A CB 0.684 19.640 19.000 -0.073 0.000 1.183 86 A HN 0.565 nan 8.150 nan 0.000 0.487 87 I N 2.614 123.160 120.570 -0.041 0.000 2.495 87 I HA 0.592 4.751 4.170 -0.018 0.000 0.277 87 I C 0.219 176.309 176.117 -0.046 0.000 1.045 87 I CA 0.080 61.355 61.300 -0.042 0.000 1.135 87 I CB 1.181 39.118 38.000 -0.104 0.000 1.241 87 I HN 0.788 nan 8.210 nan 0.000 0.469 88 A N 7.439 130.272 122.820 0.022 0.000 2.536 88 A HA 0.762 5.071 4.320 -0.018 0.000 0.293 88 A C -2.816 174.721 177.584 -0.078 0.000 1.119 88 A CA -0.969 51.036 52.037 -0.054 0.000 0.654 88 A CB 1.390 20.320 19.000 -0.117 0.000 1.291 88 A HN 0.322 nan 8.150 nan 0.000 0.439 89 P HA 0.300 nan 4.420 nan 0.000 0.230 89 P C -0.930 175.898 177.300 -0.787 0.000 1.791 89 P CA 0.161 62.506 63.100 -1.258 0.000 1.020 89 P CB -0.297 30.417 31.700 -1.643 0.000 1.977 90 L N 2.598 123.665 121.223 -0.259 0.000 2.255 90 L HA 0.342 4.672 4.340 -0.018 0.000 0.289 90 L C 0.046 177.009 176.870 0.154 0.000 1.046 90 L CA 0.041 54.945 54.840 0.108 0.000 0.816 90 L CB 0.829 43.049 42.059 0.269 0.000 1.197 90 L HN -0.020 nan 8.230 nan 0.000 0.427 91 T N 6.321 120.959 114.554 0.141 0.000 2.888 91 T HA 0.298 4.637 4.350 -0.018 0.000 0.301 91 T C 0.534 175.110 174.700 -0.206 0.000 1.001 91 T CA 0.131 62.255 62.100 0.040 0.000 1.147 91 T CB 0.004 68.867 68.868 -0.010 0.000 0.931 91 T HN 0.415 nan 8.240 nan 0.000 0.541 92 I N 4.340 124.623 120.570 -0.478 0.000 2.452 92 I HA 0.227 4.386 4.170 -0.018 0.000 0.287 92 I C 1.130 177.006 176.117 -0.402 0.000 1.079 92 I CA -0.032 60.733 61.300 -0.892 0.000 1.387 92 I CB 0.315 37.806 38.000 -0.849 0.000 1.404 92 I HN 0.729 nan 8.210 nan 0.000 0.522 93 T N 2.829 117.243 114.554 -0.234 0.000 2.901 93 T HA 0.336 4.675 4.350 -0.018 0.000 0.293 93 T C 0.500 175.214 174.700 0.023 0.000 1.084 93 T CA -0.887 61.179 62.100 -0.057 0.000 1.008 93 T CB 1.709 70.593 68.868 0.026 0.000 1.170 93 T HN 0.373 nan 8.240 nan 0.000 0.509 94 L N 2.411 123.652 121.223 0.030 0.000 1.989 94 L HA -0.028 4.301 4.340 -0.018 0.000 0.211 94 L C 2.704 179.639 176.870 0.107 0.000 1.071 94 L CA 2.681 57.553 54.840 0.054 0.000 0.749 94 L CB -1.029 41.050 42.059 0.034 0.000 0.890 94 L HN 0.787 nan 8.230 nan 0.000 0.431 95 V N -2.226 117.777 119.914 0.148 0.000 2.407 95 V HA -0.239 3.870 4.120 -0.018 0.000 0.248 95 V C 2.578 178.853 176.094 0.302 0.000 1.055 95 V CA 1.982 64.434 62.300 0.253 0.000 1.049 95 V CB -1.114 30.887 31.823 0.297 0.000 0.662 95 V HN 0.492 nan 8.190 nan 0.000 0.455 96 R N 0.418 121.066 120.500 0.248 0.000 2.062 96 R HA -0.088 4.241 4.340 -0.018 0.000 0.229 96 R C 2.438 178.778 176.300 0.066 0.000 1.128 96 R CA 1.504 57.657 56.100 0.088 0.000 0.960 96 R CB -0.449 30.039 30.300 0.313 0.000 0.855 96 R HN 0.605 nan 8.270 nan 0.000 0.432 97 E N 1.551 121.894 120.200 0.238 0.000 2.171 97 E HA -0.218 4.121 4.350 -0.018 0.000 0.197 97 E C 1.302 177.929 176.600 0.045 0.000 0.997 97 E CA 1.564 58.091 56.400 0.212 0.000 0.810 97 E CB 0.019 29.826 29.700 0.178 0.000 0.738 97 E HN 0.358 nan 8.360 nan 0.000 0.467 98 E N -0.755 119.462 120.200 0.030 0.000 2.274 98 E HA -0.098 4.241 4.350 -0.018 0.000 0.194 98 E C 1.739 178.299 176.600 -0.068 0.000 0.996 98 E CA 1.267 57.671 56.400 0.007 0.000 0.840 98 E CB 0.235 29.974 29.700 0.064 0.000 0.772 98 E HN 0.412 nan 8.360 nan 0.000 0.491 99 V N -1.534 118.263 119.914 -0.195 0.000 3.605 99 V HA 0.287 4.396 4.120 -0.018 0.000 0.284 99 V C 0.663 176.526 176.094 -0.384 0.000 1.386 99 V CA -0.346 61.760 62.300 -0.323 0.000 1.053 99 V CB -0.423 31.052 31.823 -0.580 0.000 0.857 99 V HN 0.123 nan 8.190 nan 0.000 0.436 100 I N -3.244 117.099 120.570 -0.379 0.000 3.095 100 I HA 0.710 4.869 4.170 -0.018 0.000 0.310 100 I C -1.657 174.238 176.117 -0.369 0.000 1.196 100 I CA -0.825 60.224 61.300 -0.417 0.000 0.985 100 I CB 2.193 39.843 38.000 -0.583 0.000 1.250 100 I HN -0.214 nan 8.210 nan 0.000 0.446 101 D N 2.245 122.445 120.400 -0.333 0.000 2.210 101 D HA 0.534 5.164 4.640 -0.018 0.000 0.249 101 D C -1.292 174.833 176.300 -0.292 0.000 1.062 101 D CA 0.406 54.279 54.000 -0.212 0.000 0.891 101 D CB 1.680 42.407 40.800 -0.123 0.000 1.186 101 D HN 0.269 nan 8.370 nan 0.000 0.432 102 F N 0.557 120.485 119.950 -0.035 0.000 2.520 102 F HA 0.224 4.741 4.527 -0.016 0.000 0.322 102 F C 0.929 176.732 175.800 0.006 0.000 1.103 102 F CA -0.854 57.139 58.000 -0.012 0.000 0.926 102 F CB 1.550 40.540 39.000 -0.017 0.000 1.154 102 F HN 0.130 nan 8.300 nan 0.000 0.453 103 S N 2.738 118.599 115.700 0.269 0.000 2.645 103 S HA 0.453 4.912 4.470 -0.018 0.000 0.266 103 S C -0.031 174.657 174.600 0.146 0.000 1.258 103 S CA -1.012 57.290 58.200 0.170 0.000 0.990 103 S CB 0.736 64.039 63.200 0.171 0.000 0.967 103 S HN 0.387 nan 8.310 nan 0.000 0.556 104 K N 1.758 122.212 120.400 0.091 0.000 2.336 104 K HA 0.264 4.573 4.320 -0.018 0.000 0.262 104 K C -2.295 174.334 176.600 0.048 0.000 0.992 104 K CA -1.788 54.525 56.287 0.044 0.000 0.927 104 K CB -0.495 32.023 32.500 0.031 0.000 0.956 104 K HN 0.555 nan 8.250 nan 0.000 0.495 105 P HA -0.047 nan 4.420 nan 0.000 0.266 105 P C 0.157 177.465 177.300 0.014 0.000 1.195 105 P CA 0.194 63.238 63.100 -0.094 0.000 0.768 105 P CB 0.135 31.725 31.700 -0.183 0.000 0.838 106 F N 1.113 121.117 119.950 0.089 0.000 2.749 106 F HA 0.500 5.017 4.527 -0.016 0.000 0.300 106 F C 0.540 176.427 175.800 0.145 0.000 1.103 106 F CA -0.484 57.589 58.000 0.123 0.000 1.342 106 F CB 0.119 39.222 39.000 0.171 0.000 1.098 106 F HN 0.137 nan 8.300 nan 0.000 0.586 107 M N 0.495 119.977 119.600 -0.196 0.000 2.413 107 M HA 0.521 4.990 4.480 -0.018 0.000 0.287 107 M C -1.660 174.443 176.300 -0.328 0.000 1.186 107 M CA -0.295 54.920 55.300 -0.142 0.000 0.927 107 M CB 2.109 34.691 32.600 -0.029 0.000 1.715 107 M HN -0.120 nan 8.290 nan 0.000 0.478 108 S N 5.092 120.641 115.700 -0.252 0.000 2.501 108 S HA 0.915 5.374 4.470 -0.018 0.000 0.301 108 S C -1.056 173.358 174.600 -0.310 0.000 1.096 108 S CA -0.783 57.246 58.200 -0.283 0.000 1.063 108 S CB 1.580 64.673 63.200 -0.178 0.000 1.042 108 S HN 0.607 nan 8.310 nan 0.000 0.494 109 L N -0.451 120.560 121.223 -0.354 0.000 2.947 109 L HA 1.036 5.365 4.340 -0.018 0.000 0.272 109 L C -0.476 176.227 176.870 -0.279 0.000 1.071 109 L CA -0.784 53.872 54.840 -0.307 0.000 0.987 109 L CB 0.806 42.630 42.059 -0.393 0.000 1.577 109 L HN 0.806 nan 8.230 nan 0.000 0.373 110 G N -0.245 108.412 108.800 -0.238 0.000 2.632 110 G HA2 0.564 4.513 3.960 -0.018 0.000 0.292 110 G HA3 0.564 4.513 3.960 -0.018 0.000 0.292 110 G C -1.332 173.422 174.900 -0.243 0.000 1.465 110 G CA -0.797 44.150 45.100 -0.255 0.000 0.824 110 G HN 0.662 nan 8.290 nan 0.000 0.509 111 I N 1.571 121.938 120.570 -0.339 0.000 2.710 111 I HA 0.328 4.487 4.170 -0.018 0.000 0.286 111 I C 0.963 176.961 176.117 -0.198 0.000 1.181 111 I CA 0.513 61.632 61.300 -0.302 0.000 1.430 111 I CB 0.998 38.690 38.000 -0.514 0.000 1.367 111 I HN 0.644 nan 8.210 nan 0.000 0.577 112 S N 6.060 121.687 115.700 -0.121 0.000 2.720 112 S HA 0.705 5.164 4.470 -0.018 0.000 0.287 112 S C -0.811 173.754 174.600 -0.058 0.000 1.168 112 S CA -0.993 57.165 58.200 -0.071 0.000 0.832 112 S CB 1.692 64.865 63.200 -0.045 0.000 1.166 112 S HN 0.398 nan 8.310 nan 0.000 0.493 113 I N 1.501 122.051 120.570 -0.034 0.000 2.378 113 I HA 0.423 4.582 4.170 -0.018 0.000 0.291 113 I C -0.370 175.744 176.117 -0.006 0.000 0.992 113 I CA -0.486 60.793 61.300 -0.036 0.000 1.154 113 I CB 1.719 39.696 38.000 -0.038 0.000 1.315 113 I HN 0.646 nan 8.210 nan 0.000 0.448 114 M N 8.659 128.267 119.600 0.013 0.000 2.268 114 M HA 0.685 5.154 4.480 -0.018 0.000 0.344 114 M C -1.234 175.110 176.300 0.075 0.000 1.106 114 M CA -0.448 54.897 55.300 0.076 0.000 1.010 114 M CB 1.454 34.154 32.600 0.166 0.000 1.649 114 M HN 0.654 nan 8.290 nan 0.000 0.443 115 I N 0.640 121.250 120.570 0.066 0.000 3.095 115 I HA 0.558 4.717 4.170 -0.018 0.000 0.310 115 I C -1.375 174.781 176.117 0.065 0.000 1.196 115 I CA -1.199 60.136 61.300 0.057 0.000 0.985 115 I CB 2.118 40.133 38.000 0.026 0.000 1.250 115 I HN 0.692 nan 8.210 nan 0.000 0.446 116 K N 2.790 123.230 120.400 0.066 0.000 2.322 116 K HA 0.274 4.583 4.320 -0.018 0.000 0.283 116 K C -0.381 176.244 176.600 0.042 0.000 1.042 116 K CA -0.421 55.900 56.287 0.058 0.000 0.958 116 K CB 0.760 33.296 32.500 0.061 0.000 0.984 116 K HN 0.561 nan 8.250 nan 0.000 0.473 117 K N 2.060 122.483 120.400 0.037 0.000 2.530 117 K HA -0.099 4.210 4.320 -0.018 0.000 0.280 117 K C 0.841 177.456 176.600 0.026 0.000 1.004 117 K CA 1.218 57.523 56.287 0.029 0.000 1.071 117 K CB 0.168 32.684 32.500 0.027 0.000 0.876 117 K HN 0.991 nan 8.250 nan 0.000 0.487 118 G N 2.114 110.926 108.800 0.021 0.000 2.232 118 G HA2 -0.246 3.703 3.960 -0.018 0.000 0.226 118 G HA3 -0.246 3.703 3.960 -0.018 0.000 0.226 118 G C 0.200 175.110 174.900 0.017 0.000 0.996 118 G CA -0.046 45.065 45.100 0.018 0.000 0.626 118 G HN 0.578 nan 8.290 nan 0.000 0.509 119 T N 4.233 118.799 114.554 0.020 0.000 2.853 119 T HA 0.432 4.771 4.350 -0.018 0.000 0.298 119 T C -1.337 173.368 174.700 0.008 0.000 0.978 119 T CA 0.286 62.397 62.100 0.018 0.000 1.152 119 T CB 1.535 70.416 68.868 0.022 0.000 0.914 119 T HN 0.242 nan 8.240 nan 0.000 0.539 120 P HA 0.202 nan 4.420 nan 0.000 0.238 120 P C -0.750 176.543 177.300 -0.013 0.000 1.714 120 P CA 0.018 63.117 63.100 -0.003 0.000 0.908 120 P CB -0.240 31.460 31.700 -0.001 0.000 1.893 121 I N 0.739 121.300 120.570 -0.016 0.000 2.647 121 I HA 0.251 4.410 4.170 -0.018 0.000 0.295 121 I C 0.934 177.035 176.117 -0.027 0.000 1.078 121 I CA -0.751 60.529 61.300 -0.032 0.000 1.048 121 I CB 2.388 40.359 38.000 -0.049 0.000 1.239 121 I HN 0.012 nan 8.210 nan 0.000 0.421 122 E N 2.427 122.608 120.200 -0.032 0.000 2.639 122 E HA 0.142 4.481 4.350 -0.018 0.000 0.225 122 E C -0.275 176.311 176.600 -0.024 0.000 0.921 122 E CA 0.015 56.402 56.400 -0.022 0.000 1.184 122 E CB 1.174 30.864 29.700 -0.016 0.000 1.160 122 E HN 0.684 nan 8.360 nan 0.000 0.547 123 S N -1.259 114.419 115.700 -0.037 0.000 2.587 123 S HA 0.555 5.014 4.470 -0.018 0.000 0.269 123 S C 0.558 175.128 174.600 -0.049 0.000 1.154 123 S CA -0.352 57.831 58.200 -0.028 0.000 0.824 123 S CB 1.235 64.424 63.200 -0.018 0.000 1.118 123 S HN -0.020 nan 8.310 nan 0.000 0.462 124 A N 0.620 123.436 122.820 -0.007 0.000 1.972 124 A HA -0.031 4.278 4.320 -0.018 0.000 0.219 124 A C 1.922 179.479 177.584 -0.045 0.000 1.169 124 A CA 2.208 54.245 52.037 0.000 0.000 0.635 124 A CB -1.164 17.961 19.000 0.208 0.000 0.810 124 A HN 0.981 nan 8.150 nan 0.000 0.446 125 E N 0.739 120.919 120.200 -0.033 0.000 2.058 125 E HA -0.204 4.135 4.350 -0.018 0.000 0.194 125 E C 1.386 177.941 176.600 -0.074 0.000 0.997 125 E CA 1.831 58.197 56.400 -0.055 0.000 0.801 125 E CB -0.275 29.396 29.700 -0.049 0.000 0.746 125 E HN 0.539 nan 8.360 nan 0.000 0.450 126 D N 0.015 120.368 120.400 -0.077 0.000 2.092 126 D HA -0.171 4.458 4.640 -0.018 0.000 0.193 126 D C 2.099 178.321 176.300 -0.131 0.000 0.994 126 D CA 1.131 55.081 54.000 -0.084 0.000 0.828 126 D CB -0.398 40.359 40.800 -0.072 0.000 0.963 126 D HN 0.228 nan 8.370 nan 0.000 0.450 127 L N 0.937 122.030 121.223 -0.216 0.000 1.990 127 L HA -0.231 4.098 4.340 -0.018 0.000 0.213 127 L C 2.583 179.242 176.870 -0.352 0.000 1.072 127 L CA 1.685 56.281 54.840 -0.406 0.000 0.755 127 L CB -0.719 40.868 42.059 -0.787 0.000 0.889 127 L HN 0.117 nan 8.230 nan 0.000 0.432 128 S N -0.401 115.150 115.700 -0.249 0.000 2.419 128 S HA -0.222 4.237 4.470 -0.018 0.000 0.235 128 S C 1.683 176.258 174.600 -0.041 0.000 1.019 128 S CA 1.137 59.294 58.200 -0.071 0.000 0.982 128 S CB -0.364 62.835 63.200 -0.002 0.000 0.789 128 S HN 0.412 nan 8.310 nan 0.000 0.490 129 K N 1.018 121.380 120.400 -0.064 0.000 2.476 129 K HA 0.158 4.467 4.320 -0.018 0.000 0.196 129 K C 0.294 176.868 176.600 -0.043 0.000 1.025 129 K CA 0.013 56.275 56.287 -0.042 0.000 1.138 129 K CB 0.143 32.620 32.500 -0.039 0.000 0.860 129 K HN 0.747 nan 8.250 nan 0.000 0.515 130 Q N -2.243 117.521 119.800 -0.060 0.000 2.737 130 Q HA 0.240 4.569 4.340 -0.018 0.000 0.307 130 Q C 0.101 176.045 176.000 -0.093 0.000 0.905 130 Q CA -0.873 54.898 55.803 -0.055 0.000 0.753 130 Q CB 0.847 29.561 28.738 -0.041 0.000 1.463 130 Q HN -0.035 nan 8.270 nan 0.000 0.455 131 T N -4.910 109.601 114.554 -0.071 0.000 3.186 131 T HA 0.195 4.534 4.350 -0.018 0.000 0.292 131 T C 0.862 175.559 174.700 -0.005 0.000 0.915 131 T CA 0.353 62.392 62.100 -0.102 0.000 0.902 131 T CB -0.006 68.830 68.868 -0.053 0.000 1.192 131 T HN 0.634 nan 8.240 nan 0.000 0.563 132 E N 1.152 121.356 120.200 0.007 0.000 2.160 132 E HA 0.034 4.373 4.350 -0.018 0.000 0.195 132 E C 0.005 176.633 176.600 0.048 0.000 0.991 132 E CA 0.765 57.181 56.400 0.026 0.000 0.810 132 E CB -0.018 29.692 29.700 0.017 0.000 0.742 132 E HN 0.637 nan 8.360 nan 0.000 0.466 133 I N 1.593 122.193 120.570 0.050 0.000 2.330 133 I HA 0.241 4.400 4.170 -0.018 0.000 0.286 133 I C 0.076 176.279 176.117 0.145 0.000 1.025 133 I CA -0.779 60.572 61.300 0.085 0.000 1.197 133 I CB 1.318 39.349 38.000 0.052 0.000 1.358 133 I HN 0.050 nan 8.210 nan 0.000 0.467 134 A N 6.992 129.922 122.820 0.184 0.000 2.386 134 A HA 0.565 4.874 4.320 -0.018 0.000 0.246 134 A C -0.826 176.873 177.584 0.192 0.000 1.089 134 A CA 0.263 52.434 52.037 0.223 0.000 0.790 134 A CB 0.292 19.470 19.000 0.297 0.000 1.042 134 A HN 0.718 nan 8.150 nan 0.000 0.497 135 Y N -2.598 117.741 120.300 0.066 0.000 2.521 135 Y HA 0.686 5.229 4.550 -0.013 0.000 0.332 135 Y C -0.114 175.756 175.900 -0.050 0.000 1.121 135 Y CA -0.491 57.462 58.100 -0.245 0.000 1.037 135 Y CB 0.574 38.902 38.460 -0.221 0.000 1.330 135 Y HN 1.178 nan 8.280 nan 0.000 0.452 136 G N 0.301 109.112 108.800 0.018 0.000 2.706 136 G HA2 0.675 4.624 3.960 -0.018 0.000 0.307 136 G HA3 0.675 4.624 3.960 -0.018 0.000 0.307 136 G C -1.202 173.816 174.900 0.196 0.000 1.307 136 G CA -0.367 44.724 45.100 -0.014 0.000 0.790 136 G HN 1.243 nan 8.290 nan 0.000 0.503 137 T N -2.733 111.998 114.554 0.295 0.000 2.669 137 T HA 0.668 5.007 4.350 -0.018 0.000 0.283 137 T C -0.795 174.267 174.700 0.603 0.000 1.019 137 T CA -0.686 61.671 62.100 0.428 0.000 1.039 137 T CB 1.364 70.455 68.868 0.372 0.000 1.374 137 T HN 0.678 nan 8.240 nan 0.000 0.523 138 L N 2.351 123.867 121.223 0.488 0.000 2.456 138 L HA 0.273 4.602 4.340 -0.018 0.000 0.272 138 L C 1.027 178.102 176.870 0.341 0.000 1.189 138 L CA 0.164 55.242 54.840 0.398 0.000 0.846 138 L CB 0.276 42.511 42.059 0.292 0.000 1.111 138 L HN 0.946 nan 8.230 nan 0.000 0.475 139 D N 0.128 120.675 120.400 0.246 0.000 2.371 139 D HA 0.042 4.671 4.640 -0.018 0.000 0.234 139 D C 0.244 176.556 176.300 0.021 0.000 1.049 139 D CA 0.308 54.346 54.000 0.062 0.000 0.907 139 D CB 0.142 40.968 40.800 0.043 0.000 0.891 139 D HN 0.276 nan 8.370 nan 0.000 0.531 140 S N -1.852 113.906 115.700 0.096 0.000 2.552 140 S HA 0.609 5.068 4.470 -0.018 0.000 0.272 140 S C -0.553 174.109 174.600 0.104 0.000 1.150 140 S CA -0.102 58.150 58.200 0.086 0.000 0.849 140 S CB 1.008 64.268 63.200 0.100 0.000 1.113 140 S HN 0.907 nan 8.310 nan 0.000 0.458 141 G N 1.604 110.452 108.800 0.080 0.000 2.479 141 G HA2 0.048 3.997 3.960 -0.018 0.000 0.686 141 G HA3 0.048 3.997 3.960 -0.018 0.000 0.686 141 G C 0.620 175.528 174.900 0.013 0.000 1.295 141 G CA 0.525 45.636 45.100 0.018 0.000 0.922 141 G HN 1.856 nan 8.290 nan 0.000 0.582 142 S N -1.335 114.346 115.700 -0.032 0.000 2.399 142 S HA -0.093 4.366 4.470 -0.018 0.000 0.231 142 S C 2.217 176.837 174.600 0.033 0.000 1.022 142 S CA 2.554 60.753 58.200 -0.002 0.000 0.983 142 S CB -0.496 62.687 63.200 -0.029 0.000 0.803 142 S HN 1.129 nan 8.310 nan 0.000 0.480 143 T N 2.377 116.949 114.554 0.031 0.000 2.684 143 T HA -0.100 4.239 4.350 -0.018 0.000 0.267 143 T C 1.767 176.643 174.700 0.294 0.000 1.036 143 T CA 1.770 63.934 62.100 0.107 0.000 1.148 143 T CB -0.345 68.572 68.868 0.082 0.000 0.863 143 T HN 0.607 nan 8.240 nan 0.000 0.436 144 K N 0.713 121.267 120.400 0.256 0.000 2.026 144 K HA -0.140 4.169 4.320 -0.018 0.000 0.208 144 K C 2.291 178.986 176.600 0.158 0.000 1.048 144 K CA 1.219 57.698 56.287 0.320 0.000 0.929 144 K CB -0.002 32.633 32.500 0.225 0.000 0.713 144 K HN 0.126 nan 8.250 nan 0.000 0.439 145 E N 0.319 120.548 120.200 0.048 0.000 2.118 145 E HA -0.213 4.127 4.350 -0.018 0.000 0.195 145 E C 1.738 178.274 176.600 -0.106 0.000 0.992 145 E CA 0.971 57.326 56.400 -0.074 0.000 0.804 145 E CB -0.358 29.319 29.700 -0.039 0.000 0.741 145 E HN 0.352 nan 8.360 nan 0.000 0.458 146 F N 0.784 120.629 119.950 -0.175 0.000 2.063 146 F HA -0.287 4.225 4.527 -0.026 0.000 0.298 146 F C 2.043 177.594 175.800 -0.415 0.000 1.109 146 F CA 1.659 59.454 58.000 -0.342 0.000 1.212 146 F CB -0.535 38.167 39.000 -0.496 0.000 0.973 146 F HN -0.065 nan 8.300 nan 0.000 0.480 147 F N 0.077 119.938 119.950 -0.148 0.000 2.163 147 F HA -0.033 4.482 4.527 -0.020 0.000 0.297 147 F C 2.727 178.169 175.800 -0.597 0.000 1.094 147 F CA 1.580 59.477 58.000 -0.171 0.000 1.290 147 F CB -0.855 38.327 39.000 0.303 0.000 1.017 147 F HN -0.146 nan 8.300 nan 0.000 0.483 148 R N 0.469 120.423 120.500 -0.910 0.000 2.096 148 R HA -0.105 4.224 4.340 -0.018 0.000 0.235 148 R C 1.660 177.523 176.300 -0.728 0.000 1.127 148 R CA 1.141 56.305 56.100 -1.560 0.000 0.968 148 R CB 0.029 29.584 30.300 -1.241 0.000 0.861 148 R HN 0.079 nan 8.270 nan 0.000 0.440 149 R N 0.074 120.291 120.500 -0.472 0.000 2.334 149 R HA 0.144 4.473 4.340 -0.018 0.000 0.216 149 R C 0.667 176.792 176.300 -0.291 0.000 0.905 149 R CA 0.004 55.918 56.100 -0.309 0.000 1.064 149 R CB -0.056 30.106 30.300 -0.229 0.000 1.046 149 R HN 0.011 nan 8.270 nan 0.000 0.508 150 S N 0.800 116.273 115.700 -0.377 0.000 2.568 150 S HA 0.032 4.491 4.470 -0.018 0.000 0.282 150 S C 0.808 175.325 174.600 -0.138 0.000 1.338 150 S CA 0.110 58.106 58.200 -0.340 0.000 1.045 150 S CB 0.758 63.695 63.200 -0.437 0.000 0.873 150 S HN 0.064 nan 8.310 nan 0.000 0.516 151 K N 2.124 122.469 120.400 -0.091 0.000 2.447 151 K HA 0.288 4.597 4.320 -0.018 0.000 0.205 151 K C -0.185 176.413 176.600 -0.003 0.000 1.059 151 K CA -0.185 56.084 56.287 -0.031 0.000 1.065 151 K CB 0.386 32.864 32.500 -0.036 0.000 0.885 151 K HN 0.660 nan 8.250 nan 0.000 0.545 152 I N 1.360 121.939 120.570 0.015 0.000 2.371 152 I HA 0.377 4.536 4.170 -0.018 0.000 0.290 152 I C 1.998 178.108 176.117 -0.012 0.000 1.028 152 I CA -0.401 60.902 61.300 0.004 0.000 1.345 152 I CB 0.107 38.134 38.000 0.045 0.000 1.407 152 I HN 0.479 nan 8.210 nan 0.000 0.501 153 A N 5.208 128.003 122.820 -0.041 0.000 1.881 153 A HA -0.188 4.121 4.320 -0.018 0.000 0.219 153 A C 2.359 179.923 177.584 -0.033 0.000 1.215 153 A CA 2.526 54.549 52.037 -0.024 0.000 0.648 153 A CB -0.920 18.058 19.000 -0.038 0.000 0.832 153 A HN 1.006 nan 8.150 nan 0.000 0.455 154 V N -1.190 118.624 119.914 -0.168 0.000 2.332 154 V HA -0.214 3.895 4.120 -0.018 0.000 0.248 154 V C 2.264 178.351 176.094 -0.012 0.000 1.055 154 V CA 2.596 64.784 62.300 -0.188 0.000 1.038 154 V CB -0.725 30.855 31.823 -0.404 0.000 0.651 154 V HN 0.502 nan 8.190 nan 0.000 0.450 155 F N 0.629 120.677 119.950 0.164 0.000 2.259 155 F HA 0.026 4.550 4.527 -0.004 0.000 0.298 155 F C 2.247 178.252 175.800 0.342 0.000 1.088 155 F CA 1.216 59.383 58.000 0.278 0.000 1.358 155 F CB -1.076 37.926 39.000 0.004 0.000 1.040 155 F HN 0.250 nan 8.300 nan 0.000 0.505 156 D N 0.295 120.908 120.400 0.355 0.000 2.117 156 D HA -0.161 4.468 4.640 -0.018 0.000 0.198 156 D C 2.232 178.742 176.300 0.350 0.000 0.982 156 D CA 1.088 55.285 54.000 0.328 0.000 0.828 156 D CB -0.312 40.602 40.800 0.190 0.000 0.967 156 D HN 0.208 nan 8.370 nan 0.000 0.464 157 K N 0.077 120.637 120.400 0.266 0.000 2.057 157 K HA -0.093 4.216 4.320 -0.018 0.000 0.207 157 K C 2.131 178.927 176.600 0.326 0.000 1.049 157 K CA 0.881 57.307 56.287 0.232 0.000 0.931 157 K CB -0.037 32.554 32.500 0.151 0.000 0.714 157 K HN 0.066 nan 8.250 nan 0.000 0.440 158 M N -0.355 119.502 119.600 0.429 0.000 2.117 158 M HA -0.207 4.262 4.480 -0.018 0.000 0.262 158 M C 2.114 178.722 176.300 0.514 0.000 1.065 158 M CA 1.642 57.270 55.300 0.547 0.000 1.114 158 M CB -0.473 32.499 32.600 0.621 0.000 1.361 158 M HN 0.426 nan 8.290 nan 0.000 0.408 159 W N 1.104 122.624 121.300 0.367 0.000 2.379 159 W HA -0.180 4.467 4.660 -0.022 0.000 0.307 159 W C 1.750 178.379 176.519 0.184 0.000 1.200 159 W CA 1.803 59.313 57.345 0.276 0.000 1.297 159 W CB -0.419 29.225 29.460 0.308 0.000 1.140 159 W HN 0.154 nan 8.180 nan 0.000 0.507 160 T N 0.475 115.092 114.554 0.105 0.000 2.803 160 T HA -0.313 4.026 4.350 -0.018 0.000 0.269 160 T C 1.285 175.913 174.700 -0.120 0.000 1.052 160 T CA 2.013 64.085 62.100 -0.047 0.000 1.136 160 T CB -0.781 68.148 68.868 0.102 0.000 0.864 160 T HN 0.401 nan 8.240 nan 0.000 0.467 161 Y N 1.423 121.652 120.300 -0.117 0.000 2.153 161 Y HA -0.004 4.537 4.550 -0.016 0.000 0.289 161 Y C 2.267 177.973 175.900 -0.322 0.000 1.127 161 Y CA 1.123 59.121 58.100 -0.169 0.000 1.131 161 Y CB -0.472 37.925 38.460 -0.105 0.000 0.995 161 Y HN 0.080 nan 8.280 nan 0.000 0.505 162 M N 0.896 120.083 119.600 -0.689 0.000 2.080 162 M HA -0.234 4.235 4.480 -0.018 0.000 0.260 162 M C 2.383 178.220 176.300 -0.771 0.000 1.068 162 M CA 2.449 57.203 55.300 -0.910 0.000 1.109 162 M CB -0.498 31.759 32.600 -0.571 0.000 1.342 162 M HN 0.374 nan 8.290 nan 0.000 0.405 163 R N 0.238 120.256 120.500 -0.803 0.000 2.159 163 R HA -0.099 4.230 4.340 -0.018 0.000 0.237 163 R C 1.684 177.796 176.300 -0.313 0.000 1.131 163 R CA 1.899 57.667 56.100 -0.554 0.000 0.982 163 R CB -0.693 29.145 30.300 -0.772 0.000 0.868 163 R HN 0.420 nan 8.270 nan 0.000 0.453 164 S N -0.326 115.150 115.700 -0.374 0.000 2.539 164 S HA 0.390 4.849 4.470 -0.018 0.000 0.221 164 S C 0.732 175.147 174.600 -0.308 0.000 0.987 164 S CA -0.242 57.801 58.200 -0.262 0.000 0.929 164 S CB 0.657 63.743 63.200 -0.191 0.000 0.832 164 S HN 0.441 nan 8.310 nan 0.000 0.492 165 A N 2.489 124.999 122.820 -0.517 0.000 2.540 165 A HA 0.183 4.492 4.320 -0.018 0.000 0.264 165 A C 1.514 178.931 177.584 -0.278 0.000 1.080 165 A CA -0.069 51.651 52.037 -0.528 0.000 0.776 165 A CB -0.092 18.392 19.000 -0.861 0.000 1.011 165 A HN 0.351 nan 8.150 nan 0.000 0.514 166 E N 2.712 122.809 120.200 -0.173 0.000 2.019 166 E HA -0.139 4.201 4.350 -0.018 0.000 0.208 166 E C -1.287 175.254 176.600 -0.098 0.000 1.030 166 E CA 1.530 57.867 56.400 -0.106 0.000 0.856 166 E CB -1.505 28.154 29.700 -0.067 0.000 0.781 166 E HN 0.606 nan 8.360 nan 0.000 0.471 167 P HA 0.045 nan 4.420 nan 0.000 0.269 167 P C -0.870 176.364 177.300 -0.111 0.000 1.263 167 P CA 0.140 63.193 63.100 -0.078 0.000 0.813 167 P CB 0.556 32.219 31.700 -0.062 0.000 0.868 168 S N 2.910 118.558 115.700 -0.087 0.000 2.931 168 S HA -0.051 4.408 4.470 -0.018 0.000 0.342 168 S C 1.383 175.899 174.600 -0.140 0.000 1.220 168 S CA -0.182 57.971 58.200 -0.078 0.000 1.045 168 S CB -0.075 63.141 63.200 0.026 0.000 0.758 168 S HN 0.342 nan 8.310 nan 0.000 0.508 169 V N 4.113 123.848 119.914 -0.298 0.000 3.608 169 V HA 0.375 4.484 4.120 -0.018 0.000 0.269 169 V C 0.392 176.351 176.094 -0.225 0.000 1.245 169 V CA -0.011 62.130 62.300 -0.265 0.000 1.138 169 V CB -1.067 30.520 31.823 -0.393 0.000 0.841 169 V HN 0.622 nan 8.190 nan 0.000 0.451 170 F N 1.704 121.681 119.950 0.044 0.000 2.375 170 F HA 0.654 5.170 4.527 -0.019 0.000 0.333 170 F C 0.378 176.220 175.800 0.070 0.000 1.104 170 F CA -0.631 57.430 58.000 0.101 0.000 1.149 170 F CB 1.429 40.475 39.000 0.077 0.000 1.190 170 F HN 0.036 nan 8.300 nan 0.000 0.533 171 V N -0.635 119.468 119.914 0.314 0.000 2.960 171 V HA 0.836 4.945 4.120 -0.018 0.000 0.315 171 V C 0.402 176.598 176.094 0.170 0.000 1.087 171 V CA -0.780 61.612 62.300 0.153 0.000 0.982 171 V CB 1.130 32.976 31.823 0.039 0.000 1.039 171 V HN 0.804 nan 8.190 nan 0.000 0.437 172 R N 0.774 121.335 120.500 0.102 0.000 2.173 172 R HA 0.431 4.760 4.340 -0.018 0.000 0.208 172 R C 1.113 177.480 176.300 0.112 0.000 1.035 172 R CA 1.365 57.525 56.100 0.101 0.000 1.004 172 R CB -0.880 29.459 30.300 0.065 0.000 0.917 172 R HN 1.283 nan 8.270 nan 0.000 0.462 173 T N -5.832 108.779 114.554 0.094 0.000 2.864 173 T HA 0.337 4.676 4.350 -0.018 0.000 0.299 173 T C 0.835 175.595 174.700 0.100 0.000 1.166 173 T CA 0.211 62.376 62.100 0.108 0.000 1.007 173 T CB 1.634 70.548 68.868 0.076 0.000 1.219 173 T HN -0.018 nan 8.240 nan 0.000 0.506 174 T N 1.316 115.962 114.554 0.153 0.000 2.684 174 T HA -0.079 4.260 4.350 -0.018 0.000 0.267 174 T C 2.405 177.138 174.700 0.055 0.000 1.036 174 T CA 1.931 64.140 62.100 0.181 0.000 1.148 174 T CB -0.920 68.085 68.868 0.228 0.000 0.863 174 T HN 0.873 nan 8.240 nan 0.000 0.436 175 A N 1.133 123.987 122.820 0.057 0.000 1.948 175 A HA -0.204 4.106 4.320 -0.018 0.000 0.220 175 A C 2.203 179.768 177.584 -0.032 0.000 1.177 175 A CA 2.087 54.140 52.037 0.025 0.000 0.636 175 A CB -0.623 18.399 19.000 0.036 0.000 0.815 175 A HN 0.634 nan 8.150 nan 0.000 0.449 176 E N -0.877 119.292 120.200 -0.052 0.000 2.047 176 E HA -0.090 4.250 4.350 -0.018 0.000 0.191 176 E C 2.141 178.620 176.600 -0.202 0.000 0.987 176 E CA 0.859 57.202 56.400 -0.094 0.000 0.799 176 E CB -0.384 29.280 29.700 -0.060 0.000 0.752 176 E HN 0.531 nan 8.360 nan 0.000 0.449 177 G N 0.351 108.927 108.800 -0.373 0.000 2.422 177 G HA2 -0.219 3.730 3.960 -0.018 0.000 0.218 177 G HA3 -0.219 3.730 3.960 -0.018 0.000 0.218 177 G C 1.616 176.225 174.900 -0.486 0.000 1.146 177 G CA 0.894 45.515 45.100 -0.799 0.000 0.769 177 G HN 0.210 nan 8.290 nan 0.000 0.547 178 V N 1.374 121.131 119.914 -0.261 0.000 2.379 178 V HA -0.066 4.043 4.120 -0.018 0.000 0.245 178 V C 3.300 179.384 176.094 -0.016 0.000 1.044 178 V CA 1.875 64.154 62.300 -0.036 0.000 1.036 178 V CB -0.757 31.088 31.823 0.035 0.000 0.664 178 V HN 0.458 nan 8.190 nan 0.000 0.453 179 A N 0.046 122.837 122.820 -0.047 0.000 1.902 179 A HA -0.269 4.040 4.320 -0.018 0.000 0.217 179 A C 2.393 179.951 177.584 -0.043 0.000 1.181 179 A CA 2.131 54.147 52.037 -0.035 0.000 0.623 179 A CB -0.578 18.396 19.000 -0.044 0.000 0.818 179 A HN 0.479 nan 8.150 nan 0.000 0.443 180 R N -0.509 119.934 120.500 -0.096 0.000 2.096 180 R HA -0.087 4.242 4.340 -0.018 0.000 0.235 180 R C 1.927 178.240 176.300 0.023 0.000 1.127 180 R CA 1.630 57.642 56.100 -0.147 0.000 0.968 180 R CB -0.359 29.691 30.300 -0.418 0.000 0.861 180 R HN 0.326 nan 8.270 nan 0.000 0.440 181 V N 0.829 120.841 119.914 0.162 0.000 2.261 181 V HA -0.235 3.874 4.120 -0.018 0.000 0.246 181 V C 2.314 178.484 176.094 0.127 0.000 1.047 181 V CA 2.005 64.452 62.300 0.245 0.000 1.015 181 V CB -0.485 31.473 31.823 0.225 0.000 0.642 181 V HN 0.380 nan 8.190 nan 0.000 0.446 182 R N 0.525 121.071 120.500 0.077 0.000 2.120 182 R HA -0.110 4.219 4.340 -0.018 0.000 0.234 182 R C 2.152 178.473 176.300 0.035 0.000 1.123 182 R CA 1.693 57.823 56.100 0.049 0.000 0.975 182 R CB -0.333 29.986 30.300 0.032 0.000 0.866 182 R HN 0.562 nan 8.270 nan 0.000 0.446 183 K N 0.110 120.524 120.400 0.023 0.000 2.372 183 K HA 0.178 4.487 4.320 -0.018 0.000 0.200 183 K C 1.163 177.771 176.600 0.014 0.000 1.022 183 K CA 0.237 56.529 56.287 0.009 0.000 1.125 183 K CB 0.537 nan 32.500 nan 0.000 0.855 183 K HN 0.008 nan 8.250 nan 0.000 0.524 184 S N 0.622 116.346 115.700 0.040 0.000 2.597 184 S HA 0.282 4.741 4.470 -0.018 0.000 0.224 184 S C 1.156 175.793 174.600 0.062 0.000 0.955 184 S CA 0.547 58.780 58.200 0.055 0.000 0.933 184 S CB 0.023 63.291 63.200 0.114 0.000 0.788 184 S HN 0.896 nan 8.310 nan 0.000 0.488 185 K N 0.703 121.133 120.400 0.049 0.000 3.012 185 K HA -0.162 4.147 4.320 -0.018 0.000 0.259 185 K C 1.123 177.754 176.600 0.051 0.000 0.989 185 K CA 1.314 57.627 56.287 0.043 0.000 0.728 185 K CB -2.937 29.582 32.500 0.031 0.000 1.260 185 K HN 1.501 nan 8.250 nan 0.000 0.480 186 G N -1.514 107.326 108.800 0.067 0.000 2.148 186 G HA2 -0.248 3.701 3.960 -0.018 0.000 0.254 186 G HA3 -0.248 3.701 3.960 -0.018 0.000 0.254 186 G C 0.714 175.661 174.900 0.078 0.000 0.981 186 G CA 0.645 45.785 45.100 0.067 0.000 0.670 186 G HN 0.872 nan 8.290 nan 0.000 0.528 187 K N -0.811 119.652 120.400 0.105 0.000 2.397 187 K HA 0.334 4.643 4.320 -0.018 0.000 0.202 187 K C -0.331 176.395 176.600 0.210 0.000 1.022 187 K CA -0.329 56.030 56.287 0.120 0.000 1.141 187 K CB 0.376 32.934 32.500 0.096 0.000 0.857 187 K HN 0.553 nan 8.250 nan 0.000 0.514 188 Y N 0.220 120.558 120.300 0.064 0.000 2.396 188 Y HA 0.489 5.030 4.550 -0.015 0.000 0.332 188 Y C -1.525 174.447 175.900 0.119 0.000 1.034 188 Y CA -1.446 56.708 58.100 0.089 0.000 1.057 188 Y CB 1.581 40.078 38.460 0.063 0.000 1.220 188 Y HN -0.010 nan 8.280 nan 0.000 0.440 189 A N 5.475 128.007 122.820 -0.480 0.000 2.303 189 A HA 0.565 4.874 4.320 -0.018 0.000 0.320 189 A C -2.297 174.983 177.584 -0.506 0.000 1.192 189 A CA -0.539 51.314 52.037 -0.307 0.000 0.821 189 A CB 0.425 19.334 19.000 -0.152 0.000 1.188 189 A HN 0.670 nan 8.150 nan 0.000 0.492 190 Y N 3.109 123.217 120.300 -0.321 0.000 2.331 190 Y HA 0.578 5.119 4.550 -0.016 0.000 0.338 190 Y C -0.839 175.049 175.900 -0.020 0.000 0.976 190 Y CA -1.205 56.808 58.100 -0.144 0.000 1.137 190 Y CB 1.020 39.545 38.460 0.108 0.000 1.172 190 Y HN 0.554 nan 8.280 nan 0.000 0.478 191 L N 8.501 129.515 121.223 -0.348 0.000 2.260 191 L HA 0.513 4.842 4.340 -0.018 0.000 0.289 191 L C -0.490 176.060 176.870 -0.533 0.000 1.057 191 L CA -0.361 54.302 54.840 -0.295 0.000 0.811 191 L CB 0.351 42.369 42.059 -0.069 0.000 1.184 191 L HN 0.688 nan 8.230 nan 0.000 0.429 192 L N -0.173 120.810 121.223 -0.399 0.000 2.630 192 L HA 0.610 4.939 4.340 -0.018 0.000 0.258 192 L C -0.867 175.929 176.870 -0.123 0.000 1.072 192 L CA -1.145 53.511 54.840 -0.308 0.000 0.885 192 L CB 1.795 43.630 42.059 -0.374 0.000 1.502 192 L HN 0.329 nan 8.230 nan 0.000 0.406 193 E N 0.955 121.127 120.200 -0.048 0.000 2.366 193 E HA 0.052 4.392 4.350 -0.018 0.000 0.266 193 E C 0.926 177.544 176.600 0.031 0.000 1.015 193 E CA 0.470 56.855 56.400 -0.025 0.000 0.906 193 E CB 1.347 31.070 29.700 0.038 0.000 0.979 193 E HN 0.769 nan 8.360 nan 0.000 0.443 194 S N 2.462 118.153 115.700 -0.015 0.000 2.389 194 S HA -0.314 4.145 4.470 -0.018 0.000 0.231 194 S C 1.946 176.625 174.600 0.132 0.000 1.052 194 S CA 2.197 60.415 58.200 0.030 0.000 1.053 194 S CB -0.952 62.232 63.200 -0.026 0.000 0.886 194 S HN 0.714 nan 8.310 nan 0.000 0.456 195 T N -0.586 114.065 114.554 0.162 0.000 2.788 195 T HA -0.045 4.294 4.350 -0.018 0.000 0.268 195 T C 1.684 176.712 174.700 0.546 0.000 1.044 195 T CA 1.488 63.791 62.100 0.339 0.000 1.139 195 T CB -0.535 68.540 68.868 0.345 0.000 0.867 195 T HN 0.377 nan 8.240 nan 0.000 0.454 196 M N 2.171 122.012 119.600 0.402 0.000 2.200 196 M HA 0.141 4.610 4.480 -0.018 0.000 0.265 196 M C 1.941 178.426 176.300 0.309 0.000 1.066 196 M CA 1.098 56.608 55.300 0.351 0.000 1.127 196 M CB -1.006 31.770 32.600 0.294 0.000 1.379 196 M HN 0.147 nan 8.290 nan 0.000 0.420 197 N N 0.575 119.421 118.700 0.242 0.000 2.120 197 N HA -0.176 4.553 4.740 -0.018 0.000 0.188 197 N C 1.440 177.079 175.510 0.215 0.000 1.024 197 N CA 1.766 54.931 53.050 0.191 0.000 0.852 197 N CB -0.140 38.421 38.487 0.124 0.000 1.003 197 N HN 0.589 nan 8.380 nan 0.000 0.424 198 E N -1.378 118.997 120.200 0.291 0.000 2.204 198 E HA -0.187 4.152 4.350 -0.018 0.000 0.194 198 E C 1.473 178.291 176.600 0.362 0.000 0.989 198 E CA 0.640 57.250 56.400 0.350 0.000 0.824 198 E CB -0.153 29.805 29.700 0.429 0.000 0.756 198 E HN 0.456 nan 8.360 nan 0.000 0.477 199 Y N 1.417 121.809 120.300 0.153 0.000 2.130 199 Y HA -0.186 4.352 4.550 -0.019 0.000 0.287 199 Y C 1.993 177.820 175.900 -0.122 0.000 1.124 199 Y CA 1.147 59.088 58.100 -0.265 0.000 1.118 199 Y CB -0.152 37.936 38.460 -0.619 0.000 0.994 199 Y HN -0.075 nan 8.280 nan 0.000 0.497 200 I N 1.123 121.644 120.570 -0.081 0.000 2.315 200 I HA -0.313 3.846 4.170 -0.018 0.000 0.251 200 I C 2.350 178.404 176.117 -0.104 0.000 1.125 200 I CA 1.811 63.038 61.300 -0.121 0.000 1.392 200 I CB -1.463 36.579 38.000 0.070 0.000 1.065 200 I HN 0.453 nan 8.210 nan 0.000 0.424 201 E N 0.394 120.585 120.200 -0.014 0.000 2.265 201 E HA -0.201 4.138 4.350 -0.018 0.000 0.196 201 E C 1.406 178.003 176.600 -0.006 0.000 0.996 201 E CA 0.714 57.129 56.400 0.026 0.000 0.832 201 E CB 0.252 30.010 29.700 0.096 0.000 0.756 201 E HN 0.432 nan 8.360 nan 0.000 0.491 202 Q N 0.302 120.047 119.800 -0.091 0.000 2.246 202 Q HA 0.112 4.441 4.340 -0.018 0.000 0.202 202 Q C -0.356 175.532 176.000 -0.186 0.000 0.883 202 Q CA 0.198 55.944 55.803 -0.094 0.000 0.952 202 Q CB 0.674 29.350 28.738 -0.103 0.000 1.078 202 Q HN 0.046 nan 8.270 nan 0.000 0.493 203 R N 0.678 121.045 120.500 -0.221 0.000 2.589 203 R HA 0.425 4.754 4.340 -0.018 0.000 0.293 203 R C 0.152 176.393 176.300 -0.097 0.000 0.963 203 R CA -0.629 55.349 56.100 -0.204 0.000 0.905 203 R CB 1.350 31.470 30.300 -0.300 0.000 1.144 203 R HN -0.060 nan 8.270 nan 0.000 0.459 204 K N 2.626 122.986 120.400 -0.065 0.000 2.380 204 K HA 0.067 4.376 4.320 -0.018 0.000 0.267 204 K C -1.423 175.161 176.600 -0.026 0.000 0.990 204 K CA -1.019 55.249 56.287 -0.032 0.000 0.946 204 K CB 0.437 32.925 32.500 -0.020 0.000 0.937 204 K HN 0.336 nan 8.250 nan 0.000 0.491 205 P HA 0.082 nan 4.420 nan 0.000 0.255 205 P C -0.709 176.591 177.300 0.000 0.000 1.427 205 P CA -0.015 63.084 63.100 -0.003 0.000 0.863 205 P CB -0.543 31.159 31.700 0.003 0.000 1.444 206 c N 0.919 119.516 118.600 -0.005 0.000 4.167 206 c HA -0.126 4.433 4.570 -0.018 0.000 0.302 206 c C 1.008 175.107 174.090 0.015 0.000 1.384 206 c CA 0.952 57.283 56.329 0.003 0.000 2.041 206 c CB -3.194 39.320 42.510 0.007 0.000 1.303 206 c HN 0.511 nan 8.230 nan 0.000 0.718 207 D N -0.656 119.755 120.400 0.018 0.000 2.440 207 D HA 0.208 4.837 4.640 -0.018 0.000 0.216 207 D C 0.561 176.883 176.300 0.036 0.000 1.150 207 D CA 0.664 54.680 54.000 0.026 0.000 0.832 207 D CB 0.021 40.836 40.800 0.024 0.000 0.992 207 D HN 0.702 nan 8.370 nan 0.000 0.502 208 T N -1.655 112.923 114.554 0.040 0.000 2.932 208 T HA 0.746 5.085 4.350 -0.018 0.000 0.289 208 T C 0.071 174.804 174.700 0.055 0.000 1.039 208 T CA -0.952 61.181 62.100 0.055 0.000 1.024 208 T CB 2.186 71.096 68.868 0.071 0.000 1.090 208 T HN 0.236 nan 8.240 nan 0.000 0.496 209 M N -0.302 119.334 119.600 0.060 0.000 2.644 209 M HA 0.640 5.109 4.480 -0.018 0.000 0.273 209 M C -1.527 174.807 176.300 0.056 0.000 1.253 209 M CA -1.143 54.191 55.300 0.056 0.000 0.852 209 M CB 2.371 34.996 32.600 0.043 0.000 1.708 209 M HN 0.676 nan 8.290 nan 0.000 0.471 210 K N 2.010 122.443 120.400 0.054 0.000 2.213 210 K HA 0.702 5.011 4.320 -0.018 0.000 0.270 210 K C -1.315 175.301 176.600 0.027 0.000 1.002 210 K CA -0.712 55.601 56.287 0.044 0.000 0.868 210 K CB 1.560 34.092 32.500 0.054 0.000 1.093 210 K HN 0.695 nan 8.250 nan 0.000 0.454 211 V N 0.983 120.905 119.914 0.014 0.000 2.628 211 V HA 0.890 5.000 4.120 -0.018 0.000 0.306 211 V C 0.333 176.427 176.094 -0.000 0.000 1.045 211 V CA -0.042 62.262 62.300 0.006 0.000 0.905 211 V CB 0.626 32.448 31.823 -0.001 0.000 0.997 211 V HN 1.076 nan 8.190 nan 0.000 0.436 212 G N 2.261 111.060 108.800 -0.000 0.000 2.855 212 G HA2 0.306 4.255 3.960 -0.018 0.000 0.352 212 G HA3 0.306 4.255 3.960 -0.018 0.000 0.352 212 G C 0.202 175.101 174.900 -0.002 0.000 1.415 212 G CA -0.071 45.029 45.100 -0.001 0.000 0.871 212 G HN 1.953 nan 8.290 nan 0.000 0.543 213 G N -0.553 108.246 108.800 -0.002 0.000 2.535 213 G HA2 0.560 4.509 3.960 -0.018 0.000 0.303 213 G HA3 0.560 4.509 3.960 -0.018 0.000 0.303 213 G C 0.104 174.992 174.900 -0.020 0.000 1.237 213 G CA -0.196 44.898 45.100 -0.010 0.000 0.986 213 G HN 0.865 nan 8.290 nan 0.000 0.494 214 N N -0.835 117.839 118.700 -0.044 0.000 2.503 214 N HA 0.135 4.864 4.740 -0.018 0.000 0.267 214 N C 0.939 176.395 175.510 -0.090 0.000 1.214 214 N CA -0.621 52.377 53.050 -0.086 0.000 0.959 214 N CB 1.545 39.960 38.487 -0.120 0.000 1.142 214 N HN 0.102 nan 8.380 nan 0.000 0.455 215 L N 0.168 121.285 121.223 -0.177 0.000 2.418 215 L HA 0.073 4.402 4.340 -0.018 0.000 0.218 215 L C 0.419 177.118 176.870 -0.284 0.000 1.125 215 L CA 1.084 55.803 54.840 -0.201 0.000 0.835 215 L CB -0.799 40.975 42.059 -0.475 0.000 0.953 215 L HN 0.666 nan 8.230 nan 0.000 0.454 216 D N -3.961 116.238 120.400 -0.335 0.000 2.692 216 D HA 0.347 4.976 4.640 -0.018 0.000 0.303 216 D C -0.906 175.264 176.300 -0.216 0.000 1.278 216 D CA -0.678 53.163 54.000 -0.265 0.000 0.852 216 D CB 0.996 41.556 40.800 -0.400 0.000 1.375 216 D HN -0.261 nan 8.370 nan 0.000 0.453 217 S N -0.665 114.931 115.700 -0.173 0.000 2.779 217 S HA 0.626 5.085 4.470 -0.018 0.000 0.293 217 S C -0.529 173.963 174.600 -0.181 0.000 1.150 217 S CA -0.969 57.131 58.200 -0.167 0.000 1.057 217 S CB 1.080 64.208 63.200 -0.119 0.000 1.021 217 S HN 0.612 nan 8.310 nan 0.000 0.485 218 K N 1.059 121.320 120.400 -0.232 0.000 2.250 218 K HA 0.902 5.211 4.320 -0.018 0.000 0.261 218 K C -0.390 176.014 176.600 -0.326 0.000 1.047 218 K CA -1.295 54.841 56.287 -0.252 0.000 0.884 218 K CB 1.111 33.459 32.500 -0.253 0.000 1.476 218 K HN 0.566 nan 8.250 nan 0.000 0.445 219 G N -0.293 108.289 108.800 -0.364 0.000 2.690 219 G HA2 0.546 4.495 3.960 -0.018 0.000 0.291 219 G HA3 0.546 4.495 3.960 -0.018 0.000 0.291 219 G C -1.988 172.635 174.900 -0.462 0.000 1.403 219 G CA -0.606 44.222 45.100 -0.453 0.000 0.864 219 G HN 0.299 nan 8.290 nan 0.000 0.480 220 Y N -0.317 119.665 120.300 -0.530 0.000 2.334 220 Y HA 0.695 5.236 4.550 -0.016 0.000 0.328 220 Y C 0.909 176.404 175.900 -0.674 0.000 1.130 220 Y CA -0.749 56.965 58.100 -0.643 0.000 1.163 220 Y CB 2.081 39.981 38.460 -0.934 0.000 1.207 220 Y HN 0.723 nan 8.280 nan 0.000 0.471 221 G N 2.327 111.085 108.800 -0.070 0.000 2.605 221 G HA2 0.601 4.550 3.960 -0.018 0.000 0.296 221 G HA3 0.601 4.550 3.960 -0.018 0.000 0.296 221 G C -1.419 173.812 174.900 0.551 0.000 1.304 221 G CA -0.865 44.371 45.100 0.226 0.000 0.941 221 G HN 0.368 nan 8.290 nan 0.000 0.475 222 I N 1.150 122.020 120.570 0.501 0.000 2.441 222 I HA 0.475 4.634 4.170 -0.018 0.000 0.287 222 I C 0.725 176.960 176.117 0.198 0.000 1.049 222 I CA -0.657 60.835 61.300 0.319 0.000 1.381 222 I CB 0.827 38.943 38.000 0.192 0.000 1.409 222 I HN 0.521 nan 8.210 nan 0.000 0.523 223 A N 5.494 128.330 122.820 0.026 0.000 2.337 223 A HA 0.863 5.172 4.320 -0.018 0.000 0.329 223 A C 0.012 177.468 177.584 -0.214 0.000 1.146 223 A CA -0.375 51.508 52.037 -0.256 0.000 0.800 223 A CB 1.270 19.961 19.000 -0.516 0.000 1.220 223 A HN 0.792 nan 8.150 nan 0.000 0.472 224 T N -0.413 113.989 114.554 -0.254 0.000 2.896 224 T HA 0.750 5.089 4.350 -0.018 0.000 0.297 224 T C -3.204 171.356 174.700 -0.234 0.000 1.108 224 T CA -2.116 59.863 62.100 -0.201 0.000 1.004 224 T CB 1.483 70.266 68.868 -0.142 0.000 1.159 224 T HN 0.288 nan 8.240 nan 0.000 0.499 225 P HA 0.250 nan 4.420 nan 0.000 0.269 225 P C -0.408 176.787 177.300 -0.175 0.000 1.209 225 P CA -0.433 62.547 63.100 -0.201 0.000 0.776 225 P CB 0.342 31.948 31.700 -0.157 0.000 0.876 226 K N 2.331 122.621 120.400 -0.183 0.000 2.530 226 K HA 0.166 4.475 4.320 -0.018 0.000 0.280 226 K C 1.370 177.910 176.600 -0.099 0.000 1.004 226 K CA 1.621 57.824 56.287 -0.142 0.000 1.071 226 K CB -0.974 31.445 32.500 -0.135 0.000 0.876 226 K HN 0.712 nan 8.250 nan 0.000 0.487 227 G N 2.140 110.893 108.800 -0.079 0.000 2.189 227 G HA2 -0.340 3.609 3.960 -0.018 0.000 0.267 227 G HA3 -0.340 3.609 3.960 -0.018 0.000 0.267 227 G C 0.213 175.079 174.900 -0.057 0.000 0.975 227 G CA 0.595 45.661 45.100 -0.057 0.000 0.644 227 G HN 0.834 nan 8.290 nan 0.000 0.537 228 S N 0.317 115.974 115.700 -0.073 0.000 2.558 228 S HA 0.395 4.854 4.470 -0.018 0.000 0.288 228 S C 1.820 176.388 174.600 -0.053 0.000 1.318 228 S CA 0.963 59.120 58.200 -0.071 0.000 1.056 228 S CB 0.744 63.887 63.200 -0.095 0.000 0.853 228 S HN 1.579 nan 8.310 nan 0.000 0.505 229 S N 4.288 119.961 115.700 -0.045 0.000 2.660 229 S HA 0.032 4.491 4.470 -0.018 0.000 0.223 229 S C 1.222 175.809 174.600 -0.023 0.000 0.963 229 S CA -0.010 58.174 58.200 -0.028 0.000 0.932 229 S CB -0.144 63.044 63.200 -0.021 0.000 0.775 229 S HN 0.657 nan 8.310 nan 0.000 0.531 230 L N 1.745 122.943 121.223 -0.042 0.000 2.416 230 L HA 0.455 4.784 4.340 -0.018 0.000 0.216 230 L C 2.187 179.051 176.870 -0.010 0.000 1.098 230 L CA 1.059 55.877 54.840 -0.035 0.000 0.840 230 L CB -1.108 40.889 42.059 -0.103 0.000 0.981 230 L HN 0.352 nan 8.230 nan 0.000 0.462 231 G N -0.052 108.734 108.800 -0.023 0.000 2.491 231 G HA2 -0.431 3.518 3.960 -0.018 0.000 0.218 231 G HA3 -0.431 3.518 3.960 -0.018 0.000 0.218 231 G C 1.468 176.378 174.900 0.016 0.000 1.180 231 G CA 1.101 46.196 45.100 -0.009 0.000 0.774 231 G HN 0.499 nan 8.290 nan 0.000 0.562 232 N N 0.983 119.692 118.700 0.015 0.000 2.043 232 N HA -0.029 4.700 4.740 -0.018 0.000 0.193 232 N C 2.424 177.955 175.510 0.035 0.000 1.037 232 N CA 2.012 55.076 53.050 0.023 0.000 0.851 232 N CB -0.441 38.057 38.487 0.018 0.000 1.027 232 N HN 0.271 nan 8.380 nan 0.000 0.422 233 A N -0.122 122.725 122.820 0.045 0.000 1.902 233 A HA -0.085 4.224 4.320 -0.018 0.000 0.217 233 A C 2.425 180.052 177.584 0.072 0.000 1.181 233 A CA 1.642 53.717 52.037 0.064 0.000 0.623 233 A CB -0.916 18.136 19.000 0.086 0.000 0.818 233 A HN 0.209 nan 8.150 nan 0.000 0.443 234 V N 0.734 120.694 119.914 0.078 0.000 2.295 234 V HA -0.261 3.848 4.120 -0.018 0.000 0.246 234 V C 2.453 178.583 176.094 0.061 0.000 1.049 234 V CA 2.343 64.692 62.300 0.082 0.000 1.024 234 V CB -1.081 30.790 31.823 0.079 0.000 0.648 234 V HN 0.776 nan 8.190 nan 0.000 0.447 235 N N 0.388 119.122 118.700 0.057 0.000 2.069 235 N HA -0.157 4.572 4.740 -0.018 0.000 0.191 235 N C 1.679 177.211 175.510 0.038 0.000 1.031 235 N CA 1.741 54.825 53.050 0.057 0.000 0.852 235 N CB -0.318 38.200 38.487 0.050 0.000 1.018 235 N HN 0.443 nan 8.380 nan 0.000 0.423 236 L N -0.387 120.853 121.223 0.028 0.000 2.083 236 L HA -0.060 4.269 4.340 -0.018 0.000 0.209 236 L C 2.456 179.317 176.870 -0.015 0.000 1.083 236 L CA 1.104 55.952 54.840 0.013 0.000 0.752 236 L CB -0.679 41.392 42.059 0.020 0.000 0.899 236 L HN 0.253 nan 8.230 nan 0.000 0.433 237 A N -0.097 122.714 122.820 -0.016 0.000 1.902 237 A HA -0.135 4.174 4.320 -0.018 0.000 0.217 237 A C 2.360 179.876 177.584 -0.113 0.000 1.181 237 A CA 1.667 53.648 52.037 -0.093 0.000 0.623 237 A CB -0.781 18.196 19.000 -0.038 0.000 0.818 237 A HN 0.169 nan 8.150 nan 0.000 0.443 238 V N 0.286 120.184 119.914 -0.026 0.000 2.287 238 V HA -0.278 3.831 4.120 -0.018 0.000 0.248 238 V C 2.590 178.688 176.094 0.006 0.000 1.053 238 V CA 2.052 64.361 62.300 0.014 0.000 1.027 238 V CB -0.820 31.065 31.823 0.103 0.000 0.646 238 V HN 0.574 nan 8.190 nan 0.000 0.447 239 L N -0.300 120.926 121.223 0.005 0.000 2.046 239 L HA -0.232 4.097 4.340 -0.018 0.000 0.208 239 L C 2.585 179.439 176.870 -0.027 0.000 1.077 239 L CA 2.025 56.865 54.840 0.001 0.000 0.747 239 L CB -0.647 41.415 42.059 0.005 0.000 0.896 239 L HN 0.325 nan 8.230 nan 0.000 0.432 240 K N 0.698 121.059 120.400 -0.065 0.000 2.026 240 K HA -0.159 4.150 4.320 -0.018 0.000 0.208 240 K C 2.170 178.700 176.600 -0.116 0.000 1.048 240 K CA 1.211 57.441 56.287 -0.095 0.000 0.929 240 K CB -0.077 32.334 32.500 -0.149 0.000 0.713 240 K HN 0.197 nan 8.250 nan 0.000 0.439 241 L N 0.985 122.109 121.223 -0.165 0.000 2.079 241 L HA -0.217 4.112 4.340 -0.018 0.000 0.210 241 L C 2.372 179.218 176.870 -0.040 0.000 1.081 241 L CA 1.345 56.109 54.840 -0.127 0.000 0.752 241 L CB -0.650 41.327 42.059 -0.137 0.000 0.896 241 L HN 0.347 nan 8.230 nan 0.000 0.433 242 N N 0.418 119.111 118.700 -0.011 0.000 2.080 242 N HA -0.198 4.531 4.740 -0.018 0.000 0.189 242 N C 1.761 177.276 175.510 0.009 0.000 1.036 242 N CA 1.480 54.543 53.050 0.022 0.000 0.846 242 N CB 0.016 38.527 38.487 0.040 0.000 1.015 242 N HN 0.243 nan 8.380 nan 0.000 0.423 243 E N -0.247 119.952 120.200 -0.002 0.000 2.118 243 E HA -0.196 4.143 4.350 -0.018 0.000 0.195 243 E C 1.892 178.491 176.600 -0.001 0.000 0.992 243 E CA 0.981 57.379 56.400 -0.002 0.000 0.804 243 E CB -0.070 29.626 29.700 -0.006 0.000 0.741 243 E HN 0.542 nan 8.360 nan 0.000 0.458 244 Q N -1.178 118.618 119.800 -0.006 0.000 2.369 244 Q HA -0.026 4.303 4.340 -0.018 0.000 0.206 244 Q C 1.191 177.196 176.000 0.009 0.000 0.963 244 Q CA 0.694 56.498 55.803 0.002 0.000 0.894 244 Q CB 0.513 29.251 28.738 -0.001 0.000 0.965 244 Q HN 0.444 nan 8.270 nan 0.000 0.475 245 G N 0.381 109.188 108.800 0.011 0.000 2.176 245 G HA2 -0.262 3.687 3.960 -0.018 0.000 0.232 245 G HA3 -0.262 3.687 3.960 -0.018 0.000 0.232 245 G C 0.522 175.438 174.900 0.026 0.000 0.986 245 G CA 0.288 45.400 45.100 0.020 0.000 0.643 245 G HN 0.316 nan 8.290 nan 0.000 0.522 246 L N 0.886 122.119 121.223 0.017 0.000 2.093 246 L HA 0.285 4.614 4.340 -0.018 0.000 0.208 246 L C 2.617 179.499 176.870 0.019 0.000 1.085 246 L CA 2.323 57.172 54.840 0.014 0.000 0.755 246 L CB -0.534 41.524 42.059 -0.002 0.000 0.904 246 L HN 0.390 nan 8.230 nan 0.000 0.435 247 L N -0.625 120.617 121.223 0.032 0.000 2.083 247 L HA -0.200 4.129 4.340 -0.018 0.000 0.209 247 L C 2.144 179.095 176.870 0.134 0.000 1.083 247 L CA 1.407 56.295 54.840 0.081 0.000 0.752 247 L CB -0.816 41.325 42.059 0.138 0.000 0.899 247 L HN 0.336 nan 8.230 nan 0.000 0.433 248 D N 0.345 120.802 120.400 0.095 0.000 2.183 248 D HA -0.120 4.509 4.640 -0.018 0.000 0.203 248 D C 2.393 178.759 176.300 0.110 0.000 0.969 248 D CA 1.467 55.523 54.000 0.094 0.000 0.842 248 D CB 0.221 41.055 40.800 0.058 0.000 0.957 248 D HN 0.315 nan 8.370 nan 0.000 0.484 249 K N 1.202 121.655 120.400 0.090 0.000 2.097 249 K HA -0.038 4.271 4.320 -0.018 0.000 0.205 249 K C 2.268 178.945 176.600 0.129 0.000 1.050 249 K CA 0.472 56.812 56.287 0.089 0.000 0.938 249 K CB -1.054 31.479 32.500 0.054 0.000 0.718 249 K HN 0.128 nan 8.250 nan 0.000 0.442 250 L N -0.120 121.187 121.223 0.139 0.000 2.027 250 L HA -0.168 4.161 4.340 -0.018 0.000 0.206 250 L C 2.868 180.037 176.870 0.498 0.000 1.074 250 L CA 1.810 56.791 54.840 0.235 0.000 0.745 250 L CB -0.267 41.755 42.059 -0.061 0.000 0.898 250 L HN 0.395 nan 8.230 nan 0.000 0.433 251 K N 0.767 121.420 120.400 0.422 0.000 2.009 251 K HA -0.190 4.119 4.320 -0.018 0.000 0.210 251 K C 1.853 178.636 176.600 0.305 0.000 1.049 251 K CA 1.702 58.115 56.287 0.211 0.000 0.929 251 K CB -0.213 32.255 32.500 -0.054 0.000 0.714 251 K HN 0.193 nan 8.250 nan 0.000 0.440 252 N N 0.747 119.628 118.700 0.302 0.000 2.223 252 N HA -0.174 4.555 4.740 -0.018 0.000 0.185 252 N C 1.579 177.269 175.510 0.300 0.000 1.016 252 N CA 1.210 54.496 53.050 0.394 0.000 0.863 252 N CB -0.184 38.462 38.487 0.264 0.000 0.983 252 N HN 0.374 nan 8.380 nan 0.000 0.429 253 K N 0.172 120.692 120.400 0.201 0.000 1.985 253 K HA -0.137 4.172 4.320 -0.018 0.000 0.210 253 K C 1.651 178.216 176.600 -0.058 0.000 1.047 253 K CA 1.309 57.589 56.287 -0.012 0.000 0.932 253 K CB -0.197 32.197 32.500 -0.177 0.000 0.716 253 K HN 0.133 nan 8.250 nan 0.000 0.439 254 W N -0.691 120.805 121.300 0.326 0.000 2.678 254 W HA 0.022 4.671 4.660 -0.019 0.000 0.256 254 W C 1.923 178.591 176.519 0.248 0.000 1.280 254 W CA -0.281 57.232 57.345 0.279 0.000 1.345 254 W CB 0.021 29.653 29.460 0.288 0.000 1.118 254 W HN 0.245 nan 8.180 nan 0.000 0.629 255 W N -2.289 119.049 121.300 0.063 0.000 2.644 255 W HA -0.037 4.611 4.660 -0.019 0.000 0.279 255 W C 1.475 177.682 176.519 -0.521 0.000 1.164 255 W CA 0.763 57.935 57.345 -0.288 0.000 1.457 255 W CB -0.571 28.424 29.460 -0.775 0.000 1.087 255 W HN -0.093 nan 8.180 nan 0.000 0.573 256 Y N 0.168 120.685 120.300 0.360 0.000 2.506 256 Y HA 0.014 4.552 4.550 -0.019 0.000 0.287 256 Y C 2.131 178.095 175.900 0.108 0.000 1.147 256 Y CA 0.298 58.514 58.100 0.193 0.000 1.241 256 Y CB -1.141 37.416 38.460 0.162 0.000 1.279 256 Y HN -0.248 nan 8.280 nan 0.000 0.527 257 D N 0.946 121.472 120.400 0.211 0.000 2.149 257 D HA -0.148 4.481 4.640 -0.018 0.000 0.198 257 D C 2.015 178.343 176.300 0.046 0.000 0.990 257 D CA 2.015 56.072 54.000 0.095 0.000 0.839 257 D CB -0.131 40.687 40.800 0.030 0.000 0.948 257 D HN 0.451 nan 8.370 nan 0.000 0.460 258 K N 1.319 121.739 120.400 0.034 0.000 2.404 258 K HA 0.274 4.583 4.320 -0.018 0.000 0.194 258 K C 1.174 177.788 176.600 0.024 0.000 1.023 258 K CA 0.524 56.818 56.287 0.011 0.000 1.094 258 K CB -0.562 31.940 32.500 0.004 0.000 0.841 258 K HN 0.228 nan 8.250 nan 0.000 0.523 259 G N 0.467 109.296 108.800 0.048 0.000 2.559 259 G HA2 0.214 4.163 3.960 -0.018 0.000 0.235 259 G HA3 0.214 4.163 3.960 -0.018 0.000 0.235 259 G C 0.208 175.115 174.900 0.012 0.000 1.266 259 G CA -0.122 44.994 45.100 0.026 0.000 0.847 259 G HN 0.559 nan 8.290 nan 0.000 0.583 260 E N -0.220 119.968 120.200 -0.019 0.000 2.526 260 E HA 0.089 4.428 4.350 -0.018 0.000 0.208 260 E C 0.152 176.752 176.600 -0.001 0.000 0.997 260 E CA -0.124 56.268 56.400 -0.013 0.000 0.961 260 E CB 0.705 30.383 29.700 -0.036 0.000 1.030 260 E HN 0.337 nan 8.360 nan 0.000 0.483 261 c N 1.891 120.500 118.600 0.014 0.000 2.641 261 c HA 0.467 5.026 4.570 -0.018 0.000 0.294 261 c C 1.155 175.269 174.090 0.040 0.000 1.496 261 c CA -0.633 55.710 56.329 0.024 0.000 1.672 261 c CB -1.109 41.414 42.510 0.023 0.000 2.763 261 c HN 0.564 nan 8.230 nan 0.000 0.545 262 G N 0.000 108.822 108.800 0.037 0.000 5.446 262 G HA2 0.000 3.949 3.960 -0.018 0.000 0.244 262 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 262 G CA 0.000 45.123 45.100 0.038 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925