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 1ftj_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 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 0.000 176.606 176.600 0.010 0.000 0.988 4 K CA 0.000 56.288 56.287 0.003 0.000 0.838 4 K CB 0.000 nan 32.500 nan 0.000 1.064 5 T N 2.876 117.439 114.554 0.015 0.000 2.799 5 T HA 0.457 4.807 4.350 -0.000 0.000 0.296 5 T C 0.140 174.843 174.700 0.005 0.000 0.947 5 T CA 0.032 62.153 62.100 0.035 0.000 1.141 5 T CB 0.800 69.683 68.868 0.026 0.000 0.891 5 T HN 0.366 nan 8.240 nan 0.000 0.533 6 V N 5.632 125.545 119.914 -0.001 0.000 2.446 6 V HA 0.063 4.183 4.120 -0.000 0.000 0.276 6 V C 0.602 176.697 176.094 0.003 0.000 1.030 6 V CA -0.409 61.824 62.300 -0.111 0.000 1.033 6 V CB 0.572 32.122 31.823 -0.454 0.000 0.993 6 V HN 0.635 nan 8.190 nan 0.000 0.477 7 V N 6.894 126.791 119.914 -0.028 0.000 2.427 7 V HA 0.171 4.290 4.120 -0.000 0.000 0.268 7 V C 0.232 176.322 176.094 -0.007 0.000 1.046 7 V CA -0.134 62.169 62.300 0.004 0.000 0.970 7 V CB 1.415 33.231 31.823 -0.013 0.000 1.001 7 V HN 0.613 nan 8.190 nan 0.000 0.476 8 V N 4.695 124.633 119.914 0.040 0.000 2.370 8 V HA 0.320 4.440 4.120 -0.000 0.000 0.279 8 V C 0.447 176.524 176.094 -0.030 0.000 1.029 8 V CA -0.237 62.069 62.300 0.009 0.000 0.870 8 V CB 1.786 33.647 31.823 0.064 0.000 0.984 8 V HN 0.915 nan 8.190 nan 0.000 0.451 9 T N 3.992 118.509 114.554 -0.061 0.000 2.799 9 T HA 0.569 4.919 4.350 -0.000 0.000 0.286 9 T C -0.187 174.447 174.700 -0.110 0.000 0.973 9 T CA 0.096 62.147 62.100 -0.082 0.000 1.035 9 T CB 1.138 69.962 68.868 -0.074 0.000 0.932 9 T HN 0.893 nan 8.240 nan 0.000 0.469 10 T N 3.729 118.195 114.554 -0.147 0.000 2.696 10 T HA 0.715 5.065 4.350 -0.000 0.000 0.291 10 T C -1.609 172.959 174.700 -0.220 0.000 1.095 10 T CA -0.697 61.294 62.100 -0.181 0.000 1.026 10 T CB 1.182 69.939 68.868 -0.185 0.000 1.390 10 T HN 0.676 nan 8.240 nan 0.000 0.513 11 I N 1.462 121.887 120.570 -0.242 0.000 2.619 11 I HA 0.504 4.674 4.170 -0.000 0.000 0.292 11 I C -1.091 174.916 176.117 -0.183 0.000 1.100 11 I CA -1.187 59.959 61.300 -0.258 0.000 1.043 11 I CB 1.677 39.410 38.000 -0.445 0.000 1.239 11 I HN 0.560 nan 8.210 nan 0.000 0.420 12 L N 6.409 127.549 121.223 -0.139 0.000 2.536 12 L HA 0.230 4.570 4.340 -0.000 0.000 0.282 12 L C -0.585 176.264 176.870 -0.034 0.000 1.174 12 L CA 0.383 55.175 54.840 -0.080 0.000 0.989 12 L CB -0.308 41.722 42.059 -0.050 0.000 1.311 12 L HN 0.481 nan 8.230 nan 0.000 0.455 13 E N 2.015 122.211 120.200 -0.007 0.000 2.302 13 E HA 0.275 4.625 4.350 -0.000 0.000 0.263 13 E C -0.951 175.677 176.600 0.046 0.000 0.897 13 E CA -0.389 56.057 56.400 0.077 0.000 0.809 13 E CB 1.395 31.183 29.700 0.147 0.000 1.270 13 E HN 0.309 nan 8.360 nan 0.000 0.410 14 S N 5.707 121.372 115.700 -0.059 0.000 2.564 14 S HA 0.242 4.712 4.470 -0.000 0.000 0.278 14 S C -1.816 172.273 174.600 -0.853 0.000 1.333 14 S CA -0.811 57.182 58.200 -0.344 0.000 1.048 14 S CB 0.935 64.039 63.200 -0.160 0.000 0.900 14 S HN 0.539 nan 8.310 nan 0.000 0.505 15 P HA 0.155 nan 4.420 nan 0.000 0.263 15 P C 0.050 176.851 177.300 -0.831 0.000 1.448 15 P CA 0.037 62.451 63.100 -1.143 0.000 0.983 15 P CB -0.002 30.876 31.700 -1.369 0.000 1.481 16 Y N 0.308 120.349 120.300 -0.431 0.000 2.133 16 Y HA -0.042 4.508 4.550 -0.000 0.000 0.287 16 Y C 1.479 177.211 175.900 -0.279 0.000 1.134 16 Y CA 1.133 59.093 58.100 -0.233 0.000 1.133 16 Y CB -0.501 37.897 38.460 -0.103 0.000 0.987 16 Y HN -0.245 nan 8.280 nan 0.000 0.502 17 V N 1.098 120.956 119.914 -0.093 0.000 2.668 17 V HA 0.385 4.504 4.120 -0.000 0.000 0.304 17 V C -0.638 175.394 176.094 -0.104 0.000 1.071 17 V CA -0.933 61.289 62.300 -0.130 0.000 0.894 17 V CB 1.852 33.587 31.823 -0.147 0.000 1.008 17 V HN 0.100 nan 8.190 nan 0.000 0.425 18 M N 4.046 123.605 119.600 -0.068 0.000 2.531 18 M HA 0.599 5.079 4.480 -0.000 0.000 0.286 18 M C -1.003 175.335 176.300 0.064 0.000 1.232 18 M CA -0.824 54.467 55.300 -0.015 0.000 0.877 18 M CB 2.494 35.069 32.600 -0.041 0.000 1.726 18 M HN 0.490 nan 8.290 nan 0.000 0.463 19 M N 2.304 121.926 119.600 0.037 0.000 2.217 19 M HA 0.241 4.721 4.480 -0.000 0.000 0.352 19 M C -0.084 176.238 176.300 0.037 0.000 1.376 19 M CA 0.410 55.689 55.300 -0.035 0.000 1.107 19 M CB 0.369 32.842 32.600 -0.212 0.000 1.723 19 M HN 0.397 nan 8.290 nan 0.000 0.461 20 K N 3.014 123.444 120.400 0.050 0.000 2.319 20 K HA 0.173 4.493 4.320 -0.000 0.000 0.265 20 K C 1.270 177.967 176.600 0.162 0.000 1.000 20 K CA 0.497 56.848 56.287 0.107 0.000 0.943 20 K CB 0.765 33.314 32.500 0.080 0.000 0.950 20 K HN 0.727 nan 8.250 nan 0.000 0.485 21 K N 1.684 122.157 120.400 0.120 0.000 2.032 21 K HA -0.273 4.047 4.320 -0.000 0.000 0.218 21 K C 1.563 178.200 176.600 0.061 0.000 1.054 21 K CA 2.735 59.079 56.287 0.096 0.000 0.941 21 K CB -2.001 nan 32.500 nan 0.000 0.720 21 K HN 0.873 nan 8.250 nan 0.000 0.449 22 N N 1.016 119.730 118.700 0.024 0.000 2.453 22 N HA 0.332 5.072 4.740 -0.000 0.000 0.270 22 N C 1.087 176.539 175.510 -0.097 0.000 1.195 22 N CA 0.683 53.699 53.050 -0.057 0.000 0.902 22 N CB -0.791 nan 38.487 nan 0.000 1.186 22 N HN 0.910 nan 8.380 nan 0.000 0.510 23 H N -2.870 116.172 119.070 -0.047 0.000 2.431 23 H HA -0.088 4.468 4.556 -0.000 0.000 0.297 23 H C 1.909 177.187 175.328 -0.084 0.000 1.115 23 H CA 2.253 58.246 56.048 -0.091 0.000 1.277 23 H CB -0.357 29.325 29.762 -0.133 0.000 1.372 23 H HN 0.509 nan 8.280 nan 0.000 0.516 24 E N 2.004 121.859 120.200 -0.574 0.000 2.265 24 E HA -0.030 4.319 4.350 -0.000 0.000 0.196 24 E C 1.993 178.507 176.600 -0.143 0.000 0.996 24 E CA 1.548 57.756 56.400 -0.319 0.000 0.832 24 E CB -0.586 nan 29.700 nan 0.000 0.756 24 E HN 0.804 nan 8.360 nan 0.000 0.491 25 M N -0.662 118.863 119.600 -0.124 0.000 2.428 25 M HA 0.324 4.804 4.480 -0.000 0.000 0.239 25 M C 0.269 176.541 176.300 -0.048 0.000 1.121 25 M CA 0.150 55.407 55.300 -0.071 0.000 1.019 25 M CB 0.196 32.759 32.600 -0.062 0.000 1.485 25 M HN 0.138 nan 8.290 nan 0.000 0.484 26 L N -0.275 120.920 121.223 -0.046 0.000 2.335 26 L HA 0.533 4.873 4.340 -0.000 0.000 0.268 26 L C -0.427 176.418 176.870 -0.041 0.000 1.016 26 L CA -0.808 54.011 54.840 -0.036 0.000 0.805 26 L CB 1.421 43.460 42.059 -0.033 0.000 1.311 26 L HN -0.050 nan 8.230 nan 0.000 0.456 27 E N -1.069 119.106 120.200 -0.042 0.000 2.336 27 E HA 0.557 4.907 4.350 -0.000 0.000 0.267 27 E C 0.141 176.713 176.600 -0.046 0.000 0.906 27 E CA 0.194 56.570 56.400 -0.040 0.000 0.781 27 E CB 1.969 31.653 29.700 -0.027 0.000 1.261 27 E HN 0.737 nan 8.360 nan 0.000 0.436 28 G N 2.088 110.868 108.800 -0.033 0.000 2.672 28 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.324 28 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.324 28 G C 0.798 175.708 174.900 0.016 0.000 1.286 28 G CA 0.758 45.854 45.100 -0.007 0.000 1.004 28 G HN 0.609 nan 8.290 nan 0.000 0.548 29 N N 1.742 120.461 118.700 0.032 0.000 2.309 29 N HA -0.018 4.722 4.740 -0.000 0.000 0.182 29 N C 1.919 177.483 175.510 0.090 0.000 1.018 29 N CA 1.472 54.594 53.050 0.120 0.000 0.876 29 N CB -0.240 38.253 38.487 0.009 0.000 0.972 29 N HN 0.636 nan 8.380 nan 0.000 0.434 30 E N 0.621 120.821 120.200 0.000 0.000 2.472 30 E HA -0.058 4.292 4.350 -0.000 0.000 0.200 30 E C 1.466 178.022 176.600 -0.074 0.000 1.046 30 E CA 0.235 56.629 56.400 -0.009 0.000 0.871 30 E CB -0.088 29.605 29.700 -0.010 0.000 0.806 30 E HN 0.430 nan 8.360 nan 0.000 0.533 31 R N -0.256 120.100 120.500 -0.240 0.000 2.189 31 R HA -0.006 4.334 4.340 -0.000 0.000 0.218 31 R C 0.221 176.225 176.300 -0.493 0.000 1.074 31 R CA 0.640 56.487 56.100 -0.422 0.000 0.991 31 R CB 0.118 29.975 30.300 -0.739 0.000 0.883 31 R HN 0.132 nan 8.270 nan 0.000 0.457 32 Y N 0.264 120.575 120.300 0.019 0.000 2.567 32 Y HA 0.338 4.888 4.550 -0.000 0.000 0.333 32 Y C 0.076 175.979 175.900 0.004 0.000 1.106 32 Y CA -1.458 56.636 58.100 -0.010 0.000 1.157 32 Y CB 1.228 39.670 38.460 -0.029 0.000 1.277 32 Y HN -0.026 nan 8.280 nan 0.000 0.490 33 E N -0.166 120.112 120.200 0.131 0.000 2.412 33 E HA 0.797 5.147 4.350 -0.000 0.000 0.279 33 E C -0.806 175.614 176.600 -0.301 0.000 0.984 33 E CA -1.182 55.233 56.400 0.025 0.000 0.788 33 E CB 2.535 32.329 29.700 0.156 0.000 1.277 33 E HN 0.947 nan 8.360 nan 0.000 0.455 34 G N 0.239 108.586 108.800 -0.756 0.000 2.369 34 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.307 34 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.307 34 G C -0.663 173.497 174.900 -1.235 0.000 1.327 34 G CA -0.318 43.906 45.100 -1.461 0.000 0.963 34 G HN 0.616 nan 8.290 nan 0.000 0.590 35 Y N -0.072 119.452 120.300 -1.293 0.000 2.128 35 Y HA -0.112 4.438 4.550 -0.000 0.000 0.284 35 Y C 2.923 178.746 175.900 -0.129 0.000 1.154 35 Y CA 3.060 60.894 58.100 -0.445 0.000 1.149 35 Y CB -0.399 38.064 38.460 0.005 0.000 0.976 35 Y HN 0.534 nan 8.280 nan 0.000 0.505 36 C N -0.928 118.464 119.300 0.154 0.000 2.448 36 C HA -0.053 4.406 4.460 -0.000 0.000 0.280 36 C C 2.746 177.684 174.990 -0.087 0.000 1.398 36 C CA 0.803 59.851 59.018 0.050 0.000 1.774 36 C CB -1.138 26.661 27.740 0.097 0.000 1.888 36 C HN 0.509 nan 8.230 nan 0.000 0.519 37 V N 1.038 120.893 119.914 -0.099 0.000 2.323 37 V HA -0.148 3.971 4.120 -0.000 0.000 0.244 37 V C 2.093 178.179 176.094 -0.014 0.000 1.041 37 V CA 2.068 64.349 62.300 -0.032 0.000 1.025 37 V CB -0.606 31.219 31.823 0.003 0.000 0.656 37 V HN 0.426 nan 8.190 nan 0.000 0.451 38 D N 0.041 120.425 120.400 -0.026 0.000 2.117 38 D HA -0.142 4.497 4.640 -0.000 0.000 0.197 38 D C 1.934 178.176 176.300 -0.096 0.000 0.987 38 D CA 1.058 55.065 54.000 0.012 0.000 0.829 38 D CB -0.268 40.597 40.800 0.109 0.000 0.961 38 D HN 0.313 nan 8.370 nan 0.000 0.460 39 L N 0.860 121.953 121.223 -0.216 0.000 2.056 39 L HA -0.016 4.323 4.340 -0.000 0.000 0.207 39 L C 2.101 178.831 176.870 -0.233 0.000 1.078 39 L CA 1.536 56.211 54.840 -0.274 0.000 0.749 39 L CB -0.816 40.995 42.059 -0.414 0.000 0.901 39 L HN -0.031 nan 8.230 nan 0.000 0.433 40 A N -0.430 122.251 122.820 -0.232 0.000 1.902 40 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 40 A C 2.467 179.776 177.584 -0.459 0.000 1.181 40 A CA 1.911 53.735 52.037 -0.355 0.000 0.623 40 A CB -1.201 17.602 19.000 -0.328 0.000 0.818 40 A HN 0.557 nan 8.150 nan 0.000 0.443 41 A N -0.646 122.065 122.820 -0.182 0.000 1.908 41 A HA -0.169 4.150 4.320 -0.000 0.000 0.218 41 A C 2.017 179.553 177.584 -0.080 0.000 1.181 41 A CA 1.771 53.800 52.037 -0.013 0.000 0.627 41 A CB -0.397 18.662 19.000 0.099 0.000 0.818 41 A HN 0.490 nan 8.150 nan 0.000 0.445 42 E N -0.230 119.921 120.200 -0.082 0.000 2.046 42 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 42 E C 2.035 178.630 176.600 -0.008 0.000 0.982 42 E CA 0.905 57.303 56.400 -0.003 0.000 0.800 42 E CB -0.365 29.337 29.700 0.003 0.000 0.756 42 E HN 0.706 nan 8.360 nan 0.000 0.449 43 I N 1.243 121.725 120.570 -0.145 0.000 2.264 43 I HA -0.278 3.891 4.170 -0.000 0.000 0.248 43 I C 2.458 178.341 176.117 -0.390 0.000 1.111 43 I CA 1.096 62.294 61.300 -0.171 0.000 1.382 43 I CB -0.269 37.643 38.000 -0.146 0.000 1.060 43 I HN 0.005 nan 8.210 nan 0.000 0.418 44 A N 0.545 122.983 122.820 -0.637 0.000 1.898 44 A HA -0.214 4.105 4.320 -0.000 0.000 0.216 44 A C 2.322 179.527 177.584 -0.632 0.000 1.181 44 A CA 1.542 52.882 52.037 -1.161 0.000 0.620 44 A CB -0.397 18.145 19.000 -0.763 0.000 0.819 44 A HN 0.277 nan 8.150 nan 0.000 0.442 45 K N -1.066 119.149 120.400 -0.308 0.000 2.009 45 K HA -0.156 4.163 4.320 -0.000 0.000 0.210 45 K C 2.050 178.481 176.600 -0.281 0.000 1.049 45 K CA 1.638 57.780 56.287 -0.241 0.000 0.929 45 K CB -0.333 32.032 32.500 -0.225 0.000 0.714 45 K HN 0.620 nan 8.250 nan 0.000 0.440 46 H N -0.805 118.159 119.070 -0.177 0.000 2.423 46 H HA -0.064 4.492 4.556 -0.000 0.000 0.297 46 H C 1.983 177.246 175.328 -0.108 0.000 1.075 46 H CA 1.129 57.107 56.048 -0.118 0.000 1.342 46 H CB 0.038 29.744 29.762 -0.094 0.000 1.395 46 H HN 0.280 nan 8.280 nan 0.000 0.530 47 C N -0.218 119.033 119.300 -0.082 0.000 2.594 47 C HA 0.235 4.695 4.460 -0.000 0.000 0.265 47 C C 1.637 176.636 174.990 0.016 0.000 1.351 47 C CA 0.612 59.627 59.018 -0.005 0.000 1.744 47 C CB -0.497 27.306 27.740 0.104 0.000 1.890 47 C HN 0.807 nan 8.230 nan 0.000 0.551 48 G N 1.575 110.311 108.800 -0.107 0.000 2.256 48 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.272 48 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.272 48 G C -0.318 174.637 174.900 0.092 0.000 1.076 48 G CA 0.452 45.537 45.100 -0.025 0.000 0.882 48 G HN 0.730 nan 8.290 nan 0.000 0.497 49 F N -2.404 117.576 119.950 0.050 0.000 2.603 49 F HA 0.960 5.487 4.527 -0.000 0.000 0.317 49 F C -0.179 175.702 175.800 0.135 0.000 1.066 49 F CA -1.831 56.212 58.000 0.071 0.000 0.941 49 F CB 0.807 39.842 39.000 0.058 0.000 1.291 49 F HN 0.399 nan 8.300 nan 0.000 0.472 50 K N 1.222 121.888 120.400 0.443 0.000 2.110 50 K HA 0.742 5.061 4.320 -0.000 0.000 0.263 50 K C -1.692 175.181 176.600 0.456 0.000 0.975 50 K CA -0.107 56.370 56.287 0.317 0.000 0.895 50 K CB 0.780 33.356 32.500 0.127 0.000 1.060 50 K HN 1.069 nan 8.250 nan 0.000 0.448 51 Y N -1.710 118.720 120.300 0.217 0.000 2.644 51 Y HA 0.738 5.288 4.550 -0.000 0.000 0.338 51 Y C -0.521 175.439 175.900 0.099 0.000 1.119 51 Y CA -1.651 56.556 58.100 0.177 0.000 1.060 51 Y CB 1.834 40.469 38.460 0.292 0.000 1.294 51 Y HN 0.576 nan 8.280 nan 0.000 0.472 52 K N 2.552 123.035 120.400 0.138 0.000 2.507 52 K HA 0.524 4.843 4.320 -0.000 0.000 0.252 52 K C -1.837 174.856 176.600 0.155 0.000 0.943 52 K CA -0.563 55.755 56.287 0.051 0.000 0.808 52 K CB 1.261 33.778 32.500 0.028 0.000 1.142 52 K HN 0.892 nan 8.250 nan 0.000 0.426 53 L N 3.408 124.732 121.223 0.168 0.000 2.367 53 L HA 0.284 4.623 4.340 -0.000 0.000 0.275 53 L C -0.192 176.691 176.870 0.022 0.000 1.129 53 L CA 0.047 54.950 54.840 0.105 0.000 0.839 53 L CB 1.345 43.455 42.059 0.084 0.000 1.133 53 L HN 0.696 nan 8.230 nan 0.000 0.453 54 T N 3.774 118.295 114.554 -0.056 0.000 2.921 54 T HA 0.473 4.823 4.350 -0.000 0.000 0.297 54 T C -0.298 174.321 174.700 -0.135 0.000 1.013 54 T CA -0.521 61.544 62.100 -0.059 0.000 0.990 54 T CB 1.804 70.659 68.868 -0.020 0.000 1.023 54 T HN 0.146 nan 8.240 nan 0.000 0.447 55 I N 2.914 123.403 120.570 -0.136 0.000 2.371 55 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 55 I C 0.944 177.004 176.117 -0.095 0.000 1.028 55 I CA -0.844 60.364 61.300 -0.153 0.000 1.345 55 I CB 1.023 38.947 38.000 -0.127 0.000 1.407 55 I HN 0.399 nan 8.210 nan 0.000 0.501 56 V N 7.758 127.606 119.914 -0.109 0.000 2.584 56 V HA 0.025 4.144 4.120 -0.000 0.000 0.303 56 V C 1.624 177.687 176.094 -0.051 0.000 1.035 56 V CA 0.913 63.166 62.300 -0.078 0.000 1.172 56 V CB 0.817 32.578 31.823 -0.102 0.000 0.896 56 V HN 1.040 nan 8.190 nan 0.000 0.486 57 G N 5.216 114.000 108.800 -0.026 0.000 2.476 57 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 57 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 57 G C 0.901 175.796 174.900 -0.009 0.000 1.164 57 G CA 0.963 46.056 45.100 -0.013 0.000 0.768 57 G HN 1.026 nan 8.290 nan 0.000 0.560 58 D N -0.392 120.005 120.400 -0.004 0.000 2.340 58 D HA 0.211 4.851 4.640 -0.000 0.000 0.220 58 D C 1.690 177.989 176.300 -0.002 0.000 1.039 58 D CA 0.502 54.505 54.000 0.004 0.000 0.866 58 D CB -0.748 40.063 40.800 0.019 0.000 0.913 58 D HN 0.523 nan 8.370 nan 0.000 0.523 59 G N 0.310 109.093 108.800 -0.029 0.000 2.225 59 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.267 59 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.267 59 G C 0.068 174.938 174.900 -0.051 0.000 1.024 59 G CA 0.638 45.708 45.100 -0.049 0.000 0.784 59 G HN 0.509 nan 8.290 nan 0.000 0.507 60 K N -1.969 118.406 120.400 -0.043 0.000 2.258 60 K HA 0.623 4.942 4.320 -0.000 0.000 0.236 60 K C 0.606 177.167 176.600 -0.065 0.000 1.008 60 K CA -1.089 55.206 56.287 0.014 0.000 0.869 60 K CB 1.102 33.653 32.500 0.085 0.000 1.171 60 K HN -0.014 nan 8.250 nan 0.000 0.447 61 Y N 0.276 120.606 120.300 0.050 0.000 2.201 61 Y HA 0.123 4.673 4.550 -0.000 0.000 0.292 61 Y C 1.049 177.003 175.900 0.091 0.000 1.119 61 Y CA 1.040 59.169 58.100 0.048 0.000 1.127 61 Y CB 0.597 39.082 38.460 0.043 0.000 1.019 61 Y HN 0.781 nan 8.280 nan 0.000 0.514 62 G N -0.650 108.326 108.800 0.294 0.000 2.177 62 G HA2 0.485 4.445 3.960 -0.000 0.000 0.202 62 G HA3 0.485 4.445 3.960 -0.000 0.000 0.202 62 G C -1.771 173.357 174.900 0.380 0.000 1.581 62 G CA -0.433 44.859 45.100 0.320 0.000 0.983 62 G HN 0.424 nan 8.290 nan 0.000 0.689 63 A N 2.554 125.561 122.820 0.312 0.000 2.549 63 A HA 0.922 5.241 4.320 -0.000 0.000 0.297 63 A C -0.262 177.132 177.584 -0.316 0.000 1.061 63 A CA -0.792 51.286 52.037 0.068 0.000 0.690 63 A CB 1.800 20.808 19.000 0.014 0.000 1.287 63 A HN 0.934 nan 8.150 nan 0.000 0.402 64 R N 1.268 121.232 120.500 -0.893 0.000 2.297 64 R HA 0.250 4.590 4.340 -0.000 0.000 0.308 64 R C -1.105 174.901 176.300 -0.491 0.000 1.029 64 R CA -0.446 54.980 56.100 -1.124 0.000 0.929 64 R CB 0.757 30.124 30.300 -1.555 0.000 1.046 64 R HN 0.819 nan 8.270 nan 0.000 0.461 65 D N 3.524 123.727 120.400 -0.328 0.000 2.325 65 D HA 0.071 4.711 4.640 -0.000 0.000 0.251 65 D C 0.734 176.938 176.300 -0.160 0.000 1.196 65 D CA 0.077 53.970 54.000 -0.178 0.000 0.866 65 D CB 1.674 42.411 40.800 -0.106 0.000 1.101 65 D HN 0.651 nan 8.370 nan 0.000 0.476 66 A N 3.798 126.542 122.820 -0.126 0.000 1.917 66 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 66 A C 1.957 179.501 177.584 -0.066 0.000 1.182 66 A CA 2.620 54.601 52.037 -0.094 0.000 0.633 66 A CB -0.866 18.096 19.000 -0.063 0.000 0.819 66 A HN 0.729 nan 8.150 nan 0.000 0.448 67 D N -2.395 117.973 120.400 -0.053 0.000 2.137 67 D HA -0.029 4.611 4.640 -0.000 0.000 0.202 67 D C 2.005 178.283 176.300 -0.036 0.000 0.970 67 D CA 1.719 55.697 54.000 -0.037 0.000 0.837 67 D CB -0.820 nan 40.800 nan 0.000 0.981 67 D HN 0.400 nan 8.370 nan 0.000 0.475 68 T N -1.234 113.293 114.554 -0.045 0.000 3.054 68 T HA 0.056 4.406 4.350 -0.000 0.000 0.259 68 T C 0.789 175.469 174.700 -0.035 0.000 1.092 68 T CA 0.980 63.058 62.100 -0.037 0.000 1.121 68 T CB -0.115 68.730 68.868 -0.039 0.000 0.912 68 T HN 0.213 nan 8.240 nan 0.000 0.489 69 K N 0.229 120.590 120.400 -0.065 0.000 3.426 69 K HA -0.145 4.175 4.320 -0.000 0.000 0.315 69 K C 0.017 176.579 176.600 -0.063 0.000 1.293 69 K CA 0.483 56.722 56.287 -0.080 0.000 0.955 69 K CB -2.375 30.113 32.500 -0.019 0.000 1.238 69 K HN 0.469 nan 8.250 nan 0.000 0.441 70 I N 0.265 120.815 120.570 -0.034 0.000 2.519 70 I HA 0.100 4.270 4.170 -0.000 0.000 0.287 70 I C 0.608 176.749 176.117 0.040 0.000 1.047 70 I CA -0.517 60.839 61.300 0.092 0.000 1.381 70 I CB 0.461 38.481 38.000 0.033 0.000 1.417 70 I HN -0.029 nan 8.210 nan 0.000 0.540 71 W N 6.141 127.609 121.300 0.281 0.000 2.338 71 W HA 0.209 4.868 4.660 -0.000 0.000 0.307 71 W C 0.387 177.030 176.519 0.207 0.000 1.167 71 W CA -0.234 57.223 57.345 0.187 0.000 1.208 71 W CB 0.751 30.263 29.460 0.087 0.000 1.228 71 W HN 0.509 nan 8.180 nan 0.000 0.499 72 N N 1.984 120.881 118.700 0.329 0.000 2.671 72 N HA 0.782 5.522 4.740 -0.000 0.000 0.303 72 N C 0.605 176.248 175.510 0.221 0.000 1.277 72 N CA 0.133 53.316 53.050 0.223 0.000 0.933 72 N CB 0.020 38.578 38.487 0.120 0.000 1.190 72 N HN 0.682 nan 8.380 nan 0.000 0.600 73 G N -0.807 108.074 108.800 0.135 0.000 2.641 73 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 73 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 73 G C 0.687 175.623 174.900 0.061 0.000 1.315 73 G CA 0.497 45.650 45.100 0.087 0.000 0.907 73 G HN 0.672 nan 8.290 nan 0.000 0.572 74 M N -0.605 118.998 119.600 0.005 0.000 2.149 74 M HA -0.127 4.353 4.480 -0.000 0.000 0.261 74 M C 2.805 179.090 176.300 -0.026 0.000 1.064 74 M CA 2.142 57.423 55.300 -0.031 0.000 1.102 74 M CB -0.604 31.951 32.600 -0.075 0.000 1.369 74 M HN 0.403 nan 8.290 nan 0.000 0.408 75 V N 0.289 120.206 119.914 0.005 0.000 2.287 75 V HA -0.230 3.889 4.120 -0.000 0.000 0.248 75 V C 2.583 178.619 176.094 -0.096 0.000 1.053 75 V CA 2.252 64.497 62.300 -0.092 0.000 1.027 75 V CB -1.741 30.052 31.823 -0.051 0.000 0.646 75 V HN 0.641 nan 8.190 nan 0.000 0.447 76 G N -0.687 108.177 108.800 0.108 0.000 2.418 76 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 76 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 76 G C 1.453 176.456 174.900 0.172 0.000 1.158 76 G CA 0.814 46.051 45.100 0.228 0.000 0.771 76 G HN 0.579 nan 8.290 nan 0.000 0.545 77 E N -0.455 119.801 120.200 0.094 0.000 2.204 77 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 77 E C 2.360 178.950 176.600 -0.016 0.000 0.990 77 E CA 0.353 56.787 56.400 0.057 0.000 0.821 77 E CB -0.053 29.656 29.700 0.015 0.000 0.750 77 E HN 0.258 nan 8.360 nan 0.000 0.477 78 L N -0.040 121.125 121.223 -0.096 0.000 2.095 78 L HA -0.090 4.250 4.340 -0.000 0.000 0.204 78 L C 2.267 179.004 176.870 -0.221 0.000 1.080 78 L CA 1.019 55.761 54.840 -0.162 0.000 0.759 78 L CB -0.646 41.280 42.059 -0.221 0.000 0.914 78 L HN -0.014 nan 8.230 nan 0.000 0.439 79 V N -1.339 118.372 119.914 -0.338 0.000 2.407 79 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 79 V C 1.779 177.554 176.094 -0.531 0.000 1.055 79 V CA 1.520 63.499 62.300 -0.534 0.000 1.049 79 V CB -0.619 30.716 31.823 -0.815 0.000 0.662 79 V HN 0.393 nan 8.190 nan 0.000 0.455 80 Y N 0.098 120.377 120.300 -0.035 0.000 2.468 80 Y HA 0.463 5.012 4.550 -0.000 0.000 0.268 80 Y C 1.821 177.705 175.900 -0.027 0.000 1.177 80 Y CA 0.147 58.239 58.100 -0.014 0.000 1.265 80 Y CB -0.210 38.256 38.460 0.011 0.000 1.103 80 Y HN 0.291 nan 8.280 nan 0.000 0.522 81 G N 0.224 109.037 108.800 0.021 0.000 2.153 81 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.252 81 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.252 81 G C 1.314 176.221 174.900 0.011 0.000 0.994 81 G CA 0.511 45.611 45.100 -0.001 0.000 0.698 81 G HN 0.230 nan 8.290 nan 0.000 0.521 82 K N -0.287 120.133 120.400 0.033 0.000 2.228 82 K HA 0.426 4.746 4.320 -0.000 0.000 0.202 82 K C 1.339 177.934 176.600 -0.008 0.000 1.051 82 K CA 1.375 57.675 56.287 0.021 0.000 0.960 82 K CB 0.018 32.543 32.500 0.041 0.000 0.743 82 K HN 1.114 nan 8.250 nan 0.000 0.458 83 A N 0.671 123.474 122.820 -0.029 0.000 2.469 83 A HA 0.440 4.760 4.320 -0.000 0.000 0.299 83 A C -0.304 177.233 177.584 -0.078 0.000 1.098 83 A CA -0.664 51.343 52.037 -0.050 0.000 0.737 83 A CB 1.236 20.204 19.000 -0.054 0.000 1.312 83 A HN -0.052 nan 8.150 nan 0.000 0.414 84 D N -0.191 120.153 120.400 -0.094 0.000 2.355 84 D HA 0.213 4.853 4.640 -0.000 0.000 0.206 84 D C -0.010 176.201 176.300 -0.149 0.000 1.010 84 D CA 1.115 55.037 54.000 -0.129 0.000 0.875 84 D CB 0.788 41.493 40.800 -0.158 0.000 0.966 84 D HN 0.455 nan 8.370 nan 0.000 0.512 85 I N -0.260 120.232 120.570 -0.131 0.000 2.828 85 I HA 0.414 4.584 4.170 -0.000 0.000 0.295 85 I C -2.057 174.002 176.117 -0.097 0.000 1.459 85 I CA -0.793 60.433 61.300 -0.123 0.000 1.015 85 I CB 2.170 40.093 38.000 -0.129 0.000 1.345 85 I HN -0.208 nan 8.210 nan 0.000 0.449 86 A N 7.782 130.547 122.820 -0.092 0.000 2.291 86 A HA 0.766 5.086 4.320 -0.000 0.000 0.311 86 A C -1.062 176.498 177.584 -0.040 0.000 1.224 86 A CA -0.367 51.625 52.037 -0.074 0.000 0.821 86 A CB 0.608 19.559 19.000 -0.081 0.000 1.172 86 A HN 0.558 nan 8.150 nan 0.000 0.494 87 I N 2.804 123.338 120.570 -0.061 0.000 2.460 87 I HA 0.572 4.742 4.170 -0.000 0.000 0.277 87 I C 0.291 176.364 176.117 -0.074 0.000 1.057 87 I CA 0.143 61.397 61.300 -0.078 0.000 1.179 87 I CB 1.065 38.987 38.000 -0.130 0.000 1.329 87 I HN 0.759 nan 8.210 nan 0.000 0.478 88 A N 7.396 130.211 122.820 -0.009 0.000 2.581 88 A HA 0.758 5.078 4.320 -0.000 0.000 0.290 88 A C -2.742 174.796 177.584 -0.076 0.000 1.119 88 A CA -1.083 50.914 52.037 -0.067 0.000 0.670 88 A CB 1.445 20.367 19.000 -0.130 0.000 1.280 88 A HN 0.305 nan 8.150 nan 0.000 0.425 89 P HA 0.241 nan 4.420 nan 0.000 0.226 89 P C -0.792 175.978 177.300 -0.882 0.000 1.783 89 P CA 0.184 62.500 63.100 -1.307 0.000 0.980 89 P CB -0.419 30.258 31.700 -1.705 0.000 1.967 90 L N 1.886 122.930 121.223 -0.297 0.000 2.255 90 L HA 0.312 4.652 4.340 -0.000 0.000 0.289 90 L C 0.103 177.043 176.870 0.116 0.000 1.046 90 L CA 0.067 54.951 54.840 0.074 0.000 0.816 90 L CB 0.735 42.940 42.059 0.244 0.000 1.197 90 L HN -0.059 nan 8.230 nan 0.000 0.427 91 T N 6.282 120.898 114.554 0.105 0.000 2.888 91 T HA 0.278 4.627 4.350 -0.000 0.000 0.301 91 T C 0.563 175.113 174.700 -0.250 0.000 1.001 91 T CA 0.099 62.221 62.100 0.036 0.000 1.147 91 T CB 0.010 68.884 68.868 0.010 0.000 0.931 91 T HN 0.404 nan 8.240 nan 0.000 0.541 92 I N 4.555 124.802 120.570 -0.539 0.000 2.421 92 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 92 I C 1.180 177.025 176.117 -0.453 0.000 1.089 92 I CA -0.031 60.658 61.300 -1.018 0.000 1.354 92 I CB -0.014 37.507 38.000 -0.799 0.000 1.413 92 I HN 0.721 nan 8.210 nan 0.000 0.513 93 T N 2.684 117.070 114.554 -0.280 0.000 2.916 93 T HA 0.348 4.698 4.350 -0.000 0.000 0.292 93 T C 0.539 175.241 174.700 0.002 0.000 1.064 93 T CA -0.911 61.142 62.100 -0.078 0.000 1.011 93 T CB 1.881 70.754 68.868 0.009 0.000 1.152 93 T HN 0.382 nan 8.240 nan 0.000 0.510 94 L N 2.410 123.642 121.223 0.016 0.000 2.017 94 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 94 L C 2.605 179.527 176.870 0.086 0.000 1.073 94 L CA 2.471 57.335 54.840 0.040 0.000 0.745 94 L CB -0.928 41.144 42.059 0.022 0.000 0.894 94 L HN 0.770 nan 8.230 nan 0.000 0.432 95 V N -2.373 117.613 119.914 0.119 0.000 2.594 95 V HA -0.194 3.926 4.120 -0.000 0.000 0.253 95 V C 2.535 178.766 176.094 0.229 0.000 1.069 95 V CA 1.864 64.284 62.300 0.200 0.000 1.082 95 V CB -1.032 30.939 31.823 0.247 0.000 0.680 95 V HN 0.498 nan 8.190 nan 0.000 0.469 96 R N 0.309 120.918 120.500 0.181 0.000 2.080 96 R HA 0.009 4.348 4.340 -0.000 0.000 0.222 96 R C 2.409 178.741 176.300 0.053 0.000 1.107 96 R CA 1.350 57.485 56.100 0.058 0.000 0.980 96 R CB -0.297 30.161 30.300 0.263 0.000 0.879 96 R HN 0.607 nan 8.270 nan 0.000 0.439 97 E N 1.099 121.421 120.200 0.202 0.000 2.401 97 E HA -0.169 4.180 4.350 -0.000 0.000 0.199 97 E C 1.106 177.727 176.600 0.034 0.000 1.023 97 E CA 0.886 57.389 56.400 0.172 0.000 0.859 97 E CB 0.215 30.034 29.700 0.198 0.000 0.780 97 E HN 0.321 nan 8.360 nan 0.000 0.523 98 E N -0.889 119.322 120.200 0.017 0.000 2.358 98 E HA -0.093 4.256 4.350 -0.000 0.000 0.195 98 E C 1.615 178.177 176.600 -0.062 0.000 1.010 98 E CA 0.999 57.400 56.400 0.002 0.000 0.856 98 E CB 0.594 30.325 29.700 0.051 0.000 0.795 98 E HN 0.314 nan 8.360 nan 0.000 0.504 99 V N -1.830 117.983 119.914 -0.168 0.000 3.562 99 V HA 0.288 4.408 4.120 -0.000 0.000 0.270 99 V C 0.646 176.537 176.094 -0.338 0.000 1.418 99 V CA -0.381 61.748 62.300 -0.285 0.000 1.033 99 V CB -0.151 31.371 31.823 -0.500 0.000 0.820 99 V HN 0.103 nan 8.190 nan 0.000 0.441 100 I N -2.693 117.675 120.570 -0.337 0.000 3.174 100 I HA 0.748 4.918 4.170 -0.000 0.000 0.313 100 I C -1.558 174.369 176.117 -0.317 0.000 1.155 100 I CA -0.759 60.315 61.300 -0.376 0.000 0.977 100 I CB 2.307 39.987 38.000 -0.533 0.000 1.248 100 I HN -0.191 nan 8.210 nan 0.000 0.453 101 D N 1.917 122.130 120.400 -0.312 0.000 2.181 101 D HA 0.577 5.217 4.640 -0.000 0.000 0.248 101 D C -1.353 174.773 176.300 -0.289 0.000 1.020 101 D CA 0.265 54.150 54.000 -0.191 0.000 0.891 101 D CB 1.994 42.728 40.800 -0.110 0.000 1.187 101 D HN 0.306 nan 8.370 nan 0.000 0.443 102 F N 0.289 120.224 119.950 -0.024 0.000 2.551 102 F HA 0.234 4.761 4.527 -0.000 0.000 0.316 102 F C 0.984 176.796 175.800 0.020 0.000 1.089 102 F CA -0.795 57.207 58.000 0.004 0.000 0.915 102 F CB 1.591 40.593 39.000 0.003 0.000 1.186 102 F HN 0.141 nan 8.300 nan 0.000 0.456 103 S N 1.957 117.819 115.700 0.270 0.000 2.634 103 S HA 0.423 4.893 4.470 -0.000 0.000 0.261 103 S C -0.052 174.645 174.600 0.161 0.000 1.271 103 S CA -1.005 57.302 58.200 0.178 0.000 0.985 103 S CB 0.595 63.902 63.200 0.179 0.000 0.968 103 S HN 0.372 nan 8.310 nan 0.000 0.568 104 K N 1.773 122.236 120.400 0.105 0.000 2.336 104 K HA 0.286 4.606 4.320 -0.000 0.000 0.262 104 K C -2.343 174.300 176.600 0.072 0.000 0.992 104 K CA -1.921 54.402 56.287 0.060 0.000 0.927 104 K CB -0.563 31.962 32.500 0.042 0.000 0.956 104 K HN 0.532 nan 8.250 nan 0.000 0.495 105 P HA -0.033 nan 4.420 nan 0.000 0.265 105 P C 0.185 177.505 177.300 0.032 0.000 1.193 105 P CA 0.162 63.226 63.100 -0.060 0.000 0.765 105 P CB 0.109 31.713 31.700 -0.161 0.000 0.823 106 F N 1.033 121.039 119.950 0.094 0.000 2.746 106 F HA 0.500 5.026 4.527 -0.000 0.000 0.297 106 F C 0.572 176.454 175.800 0.137 0.000 1.113 106 F CA -0.368 57.708 58.000 0.126 0.000 1.367 106 F CB 0.164 39.272 39.000 0.180 0.000 1.111 106 F HN 0.107 nan 8.300 nan 0.000 0.590 107 M N 0.554 119.981 119.600 -0.288 0.000 2.365 107 M HA 0.450 4.930 4.480 -0.000 0.000 0.287 107 M C -1.518 174.545 176.300 -0.394 0.000 1.154 107 M CA -0.308 54.850 55.300 -0.236 0.000 0.941 107 M CB 2.115 34.615 32.600 -0.167 0.000 1.704 107 M HN -0.110 nan 8.290 nan 0.000 0.479 108 S N 5.256 120.778 115.700 -0.296 0.000 2.489 108 S HA 0.870 5.340 4.470 -0.000 0.000 0.291 108 S C -0.952 173.444 174.600 -0.341 0.000 1.151 108 S CA -0.800 57.218 58.200 -0.303 0.000 1.082 108 S CB 1.277 64.363 63.200 -0.190 0.000 1.019 108 S HN 0.566 nan 8.310 nan 0.000 0.492 109 L N -0.196 120.799 121.223 -0.380 0.000 2.828 109 L HA 1.064 5.404 4.340 -0.000 0.000 0.264 109 L C -0.365 176.336 176.870 -0.282 0.000 1.106 109 L CA -0.823 53.814 54.840 -0.338 0.000 0.955 109 L CB 0.849 42.626 42.059 -0.469 0.000 1.558 109 L HN 0.777 nan 8.230 nan 0.000 0.386 110 G N -0.211 108.445 108.800 -0.241 0.000 2.632 110 G HA2 0.563 4.522 3.960 -0.000 0.000 0.292 110 G HA3 0.563 4.522 3.960 -0.000 0.000 0.292 110 G C -1.374 173.379 174.900 -0.244 0.000 1.465 110 G CA -0.782 44.167 45.100 -0.252 0.000 0.824 110 G HN 0.642 nan 8.290 nan 0.000 0.509 111 I N 1.570 121.932 120.570 -0.347 0.000 2.692 111 I HA 0.348 4.518 4.170 -0.000 0.000 0.284 111 I C 0.991 176.977 176.117 -0.218 0.000 1.159 111 I CA 0.487 61.596 61.300 -0.319 0.000 1.423 111 I CB 1.105 38.784 38.000 -0.535 0.000 1.380 111 I HN 0.659 nan 8.210 nan 0.000 0.580 112 S N 5.879 121.501 115.700 -0.130 0.000 2.794 112 S HA 0.710 5.180 4.470 -0.000 0.000 0.299 112 S C -0.778 173.793 174.600 -0.049 0.000 1.179 112 S CA -0.992 57.164 58.200 -0.073 0.000 0.838 112 S CB 1.562 64.740 63.200 -0.036 0.000 1.206 112 S HN 0.386 nan 8.310 nan 0.000 0.523 113 I N 1.347 121.904 120.570 -0.022 0.000 2.404 113 I HA 0.436 4.606 4.170 -0.000 0.000 0.293 113 I C -0.453 175.677 176.117 0.022 0.000 0.992 113 I CA -0.536 60.755 61.300 -0.016 0.000 1.149 113 I CB 1.779 39.763 38.000 -0.026 0.000 1.315 113 I HN 0.649 nan 8.210 nan 0.000 0.446 114 M N 8.480 128.113 119.600 0.055 0.000 2.167 114 M HA 0.602 5.082 4.480 -0.000 0.000 0.333 114 M C -1.126 175.236 176.300 0.102 0.000 1.030 114 M CA -0.523 54.842 55.300 0.108 0.000 0.963 114 M CB 1.150 33.871 32.600 0.201 0.000 1.589 114 M HN 0.623 nan 8.290 nan 0.000 0.431 115 I N 1.206 121.822 120.570 0.076 0.000 2.797 115 I HA 0.650 4.820 4.170 -0.000 0.000 0.307 115 I C -0.877 175.282 176.117 0.071 0.000 1.033 115 I CA -1.205 60.133 61.300 0.065 0.000 1.071 115 I CB 1.719 39.739 38.000 0.034 0.000 1.255 115 I HN 0.611 nan 8.210 nan 0.000 0.445 116 K N 3.292 123.735 120.400 0.072 0.000 2.322 116 K HA 0.216 4.536 4.320 -0.000 0.000 0.283 116 K C -0.467 176.159 176.600 0.045 0.000 1.042 116 K CA -0.036 56.288 56.287 0.062 0.000 0.958 116 K CB 0.635 33.175 32.500 0.066 0.000 0.984 116 K HN 0.560 nan 8.250 nan 0.000 0.473 117 K N 2.620 123.043 120.400 0.038 0.000 2.491 117 K HA 0.022 4.342 4.320 -0.000 0.000 0.279 117 K C 0.746 177.361 176.600 0.025 0.000 1.026 117 K CA 1.256 57.561 56.287 0.029 0.000 1.070 117 K CB 0.092 32.607 32.500 0.026 0.000 0.887 117 K HN 0.938 nan 8.250 nan 0.000 0.481 118 G N 2.244 111.057 108.800 0.021 0.000 2.195 118 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.224 118 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.224 118 G C 0.178 175.088 174.900 0.017 0.000 0.990 118 G CA -0.129 44.981 45.100 0.018 0.000 0.639 118 G HN 0.572 nan 8.290 nan 0.000 0.514 119 T N 3.225 117.791 114.554 0.020 0.000 2.834 119 T HA 0.443 4.793 4.350 -0.000 0.000 0.298 119 T C -1.851 172.853 174.700 0.007 0.000 0.966 119 T CA -0.090 62.020 62.100 0.017 0.000 1.141 119 T CB 1.421 70.302 68.868 0.022 0.000 0.905 119 T HN 0.091 nan 8.240 nan 0.000 0.535 120 P HA 0.253 nan 4.420 nan 0.000 0.232 120 P C -0.817 176.475 177.300 -0.014 0.000 1.738 120 P CA 0.042 63.140 63.100 -0.004 0.000 0.948 120 P CB -0.311 31.387 31.700 -0.003 0.000 1.943 121 I N 0.787 121.347 120.570 -0.016 0.000 2.534 121 I HA 0.252 4.422 4.170 -0.000 0.000 0.288 121 I C 1.033 177.137 176.117 -0.022 0.000 1.077 121 I CA -0.674 60.607 61.300 -0.031 0.000 1.051 121 I CB 1.764 39.735 38.000 -0.049 0.000 1.234 121 I HN 0.038 nan 8.210 nan 0.000 0.425 122 E N 3.767 123.954 120.200 -0.022 0.000 2.514 122 E HA 0.382 4.732 4.350 -0.000 0.000 0.215 122 E C 0.521 177.116 176.600 -0.009 0.000 0.946 122 E CA 0.700 57.093 56.400 -0.011 0.000 1.038 122 E CB 0.754 nan 29.700 nan 0.000 1.069 122 E HN 0.736 nan 8.360 nan 0.000 0.503 123 S N -3.292 112.398 115.700 -0.018 0.000 2.661 123 S HA 0.675 5.144 4.470 -0.000 0.000 0.268 123 S C 1.321 175.912 174.600 -0.015 0.000 1.162 123 S CA 0.079 58.278 58.200 -0.002 0.000 0.817 123 S CB 0.936 64.145 63.200 0.015 0.000 1.141 123 S HN 0.839 nan 8.310 nan 0.000 0.477 124 A N 0.442 123.289 122.820 0.045 0.000 1.929 124 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 124 A C 1.919 179.530 177.584 0.044 0.000 1.176 124 A CA 1.692 53.775 52.037 0.077 0.000 0.628 124 A CB -1.131 18.062 19.000 0.322 0.000 0.816 124 A HN 0.917 nan 8.150 nan 0.000 0.444 125 E N -0.045 120.185 120.200 0.050 0.000 2.085 125 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 125 E C 1.224 177.808 176.600 -0.027 0.000 0.994 125 E CA 1.434 57.842 56.400 0.014 0.000 0.801 125 E CB -0.125 29.578 29.700 0.004 0.000 0.743 125 E HN 0.528 nan 8.360 nan 0.000 0.453 126 D N 0.515 120.889 120.400 -0.042 0.000 2.104 126 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 126 D C 2.117 178.346 176.300 -0.118 0.000 0.994 126 D CA 0.842 54.803 54.000 -0.064 0.000 0.830 126 D CB -0.290 40.476 40.800 -0.057 0.000 0.959 126 D HN 0.252 nan 8.370 nan 0.000 0.452 127 L N 0.947 122.044 121.223 -0.211 0.000 2.017 127 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 127 L C 2.630 179.303 176.870 -0.328 0.000 1.073 127 L CA 1.508 56.087 54.840 -0.434 0.000 0.745 127 L CB -0.620 40.904 42.059 -0.892 0.000 0.894 127 L HN 0.101 nan 8.230 nan 0.000 0.432 128 S N -0.154 115.438 115.700 -0.179 0.000 2.368 128 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 128 S C 1.728 176.323 174.600 -0.008 0.000 1.030 128 S CA 0.937 59.131 58.200 -0.009 0.000 0.999 128 S CB -0.400 62.837 63.200 0.061 0.000 0.844 128 S HN 0.376 nan 8.310 nan 0.000 0.459 129 K N 1.552 121.934 120.400 -0.030 0.000 2.569 129 K HA 0.085 4.405 4.320 -0.000 0.000 0.193 129 K C 0.295 176.877 176.600 -0.031 0.000 1.026 129 K CA 0.177 56.450 56.287 -0.022 0.000 1.093 129 K CB -0.120 32.368 32.500 -0.021 0.000 0.849 129 K HN 0.754 nan 8.250 nan 0.000 0.509 130 Q N -3.310 116.462 119.800 -0.047 0.000 2.590 130 Q HA 0.437 4.776 4.340 -0.000 0.000 0.295 130 Q C 0.172 176.125 176.000 -0.078 0.000 0.973 130 Q CA -0.606 55.168 55.803 -0.049 0.000 0.768 130 Q CB 0.894 29.606 28.738 -0.043 0.000 1.479 130 Q HN -0.039 nan 8.270 nan 0.000 0.419 131 T N -1.645 112.868 114.554 -0.068 0.000 2.969 131 T HA 0.412 4.761 4.350 -0.000 0.000 0.258 131 T C 1.423 176.094 174.700 -0.048 0.000 0.962 131 T CA 0.832 62.873 62.100 -0.099 0.000 0.903 131 T CB -0.287 nan 68.868 nan 0.000 1.177 131 T HN 0.678 nan 8.240 nan 0.000 0.511 132 E N 1.200 121.389 120.200 -0.019 0.000 2.058 132 E HA 0.148 4.498 4.350 -0.000 0.000 0.194 132 E C 0.928 177.543 176.600 0.025 0.000 0.997 132 E CA 0.963 57.366 56.400 0.005 0.000 0.801 132 E CB -0.650 29.053 29.700 0.006 0.000 0.746 132 E HN 0.783 nan 8.360 nan 0.000 0.450 133 I N 0.990 121.576 120.570 0.025 0.000 2.312 133 I HA 0.507 4.677 4.170 -0.000 0.000 0.291 133 I C 0.521 176.699 176.117 0.101 0.000 1.031 133 I CA -0.764 60.571 61.300 0.060 0.000 1.293 133 I CB 1.524 39.547 38.000 0.038 0.000 1.403 133 I HN 0.363 nan 8.210 nan 0.000 0.484 134 A N 7.071 129.965 122.820 0.124 0.000 2.332 134 A HA 0.683 5.003 4.320 -0.000 0.000 0.258 134 A C -0.884 176.720 177.584 0.034 0.000 1.087 134 A CA -0.029 52.089 52.037 0.135 0.000 0.802 134 A CB 0.402 19.549 19.000 0.245 0.000 1.042 134 A HN 0.715 nan 8.150 nan 0.000 0.489 135 Y N -2.056 118.192 120.300 -0.087 0.000 2.521 135 Y HA 0.707 5.257 4.550 -0.000 0.000 0.332 135 Y C -0.094 175.696 175.900 -0.183 0.000 1.121 135 Y CA -0.549 57.336 58.100 -0.359 0.000 1.037 135 Y CB 0.677 38.997 38.460 -0.234 0.000 1.330 135 Y HN 1.070 nan 8.280 nan 0.000 0.452 136 G N 0.317 109.062 108.800 -0.091 0.000 2.788 136 G HA2 0.676 4.636 3.960 -0.000 0.000 0.293 136 G HA3 0.676 4.636 3.960 -0.000 0.000 0.293 136 G C -1.238 173.812 174.900 0.249 0.000 1.392 136 G CA -0.465 44.639 45.100 0.008 0.000 0.810 136 G HN 1.153 nan 8.290 nan 0.000 0.508 137 T N -2.642 112.162 114.554 0.415 0.000 2.831 137 T HA 0.643 4.993 4.350 -0.000 0.000 0.287 137 T C -0.743 174.321 174.700 0.608 0.000 1.070 137 T CA -0.668 61.680 62.100 0.415 0.000 1.010 137 T CB 1.492 70.603 68.868 0.406 0.000 1.264 137 T HN 0.916 nan 8.240 nan 0.000 0.532 138 L N 2.102 123.575 121.223 0.417 0.000 2.410 138 L HA 0.287 4.626 4.340 -0.000 0.000 0.273 138 L C 1.354 178.400 176.870 0.293 0.000 1.144 138 L CA 0.376 55.447 54.840 0.385 0.000 0.863 138 L CB -0.109 42.105 42.059 0.259 0.000 1.140 138 L HN 0.837 nan 8.230 nan 0.000 0.463 139 D N 1.771 122.338 120.400 0.279 0.000 2.154 139 D HA -0.167 4.473 4.640 -0.000 0.000 0.190 139 D C -0.066 176.252 176.300 0.029 0.000 1.003 139 D CA 1.724 55.805 54.000 0.136 0.000 0.849 139 D CB 0.291 41.181 40.800 0.150 0.000 0.942 139 D HN 0.632 nan 8.370 nan 0.000 0.446 140 S N -1.034 114.721 115.700 0.091 0.000 2.596 140 S HA 0.723 5.193 4.470 -0.000 0.000 0.318 140 S C 0.138 174.803 174.600 0.109 0.000 1.097 140 S CA -0.273 57.974 58.200 0.078 0.000 1.080 140 S CB 1.959 65.219 63.200 0.101 0.000 0.991 140 S HN 0.483 nan 8.310 nan 0.000 0.471 141 G N 1.163 110.002 108.800 0.064 0.000 2.315 141 G HA2 0.327 4.287 3.960 -0.000 0.000 0.294 141 G HA3 0.327 4.287 3.960 -0.000 0.000 0.294 141 G C 0.390 175.296 174.900 0.010 0.000 1.300 141 G CA -0.121 44.995 45.100 0.026 0.000 0.843 141 G HN 0.641 nan 8.290 nan 0.000 0.527 142 S N -1.205 114.479 115.700 -0.027 0.000 2.428 142 S HA -0.048 4.422 4.470 -0.000 0.000 0.230 142 S C 2.078 176.677 174.600 -0.001 0.000 1.014 142 S CA 2.378 60.570 58.200 -0.013 0.000 0.957 142 S CB -0.394 62.786 63.200 -0.035 0.000 0.784 142 S HN 0.660 nan 8.310 nan 0.000 0.499 143 T N 2.380 116.933 114.554 -0.003 0.000 2.737 143 T HA -0.036 4.314 4.350 -0.000 0.000 0.265 143 T C 1.799 176.637 174.700 0.231 0.000 1.038 143 T CA 1.761 63.898 62.100 0.061 0.000 1.144 143 T CB -0.373 68.525 68.868 0.051 0.000 0.866 143 T HN 0.516 nan 8.240 nan 0.000 0.434 144 K N 1.408 121.919 120.400 0.184 0.000 2.074 144 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 144 K C 2.113 178.702 176.600 -0.019 0.000 1.048 144 K CA 1.427 57.815 56.287 0.168 0.000 0.926 144 K CB -0.208 32.314 32.500 0.038 0.000 0.713 144 K HN 0.162 nan 8.250 nan 0.000 0.444 145 E N -0.341 119.828 120.200 -0.053 0.000 2.152 145 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 145 E C 1.868 178.369 176.600 -0.165 0.000 0.983 145 E CA 0.797 57.108 56.400 -0.148 0.000 0.818 145 E CB -0.438 29.218 29.700 -0.074 0.000 0.758 145 E HN 0.421 nan 8.360 nan 0.000 0.467 146 F N 0.718 120.526 119.950 -0.236 0.000 2.126 146 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 146 F C 1.910 177.438 175.800 -0.453 0.000 1.096 146 F CA 1.388 59.173 58.000 -0.357 0.000 1.255 146 F CB -0.230 38.486 39.000 -0.473 0.000 0.997 146 F HN -0.107 nan 8.300 nan 0.000 0.479 147 F N 0.257 120.133 119.950 -0.124 0.000 2.163 147 F HA 0.011 4.538 4.527 -0.000 0.000 0.297 147 F C 2.666 178.039 175.800 -0.711 0.000 1.094 147 F CA 1.425 59.313 58.000 -0.185 0.000 1.290 147 F CB -0.870 38.262 39.000 0.219 0.000 1.017 147 F HN -0.174 nan 8.300 nan 0.000 0.483 148 R N 0.797 120.646 120.500 -1.085 0.000 2.159 148 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 148 R C 2.174 178.051 176.300 -0.706 0.000 1.131 148 R CA 1.591 56.731 56.100 -1.600 0.000 0.982 148 R CB -0.108 29.501 30.300 -1.151 0.000 0.868 148 R HN 0.267 nan 8.270 nan 0.000 0.453 149 R N 0.061 120.276 120.500 -0.476 0.000 2.397 149 R HA 0.140 4.480 4.340 -0.000 0.000 0.241 149 R C 0.559 176.689 176.300 -0.283 0.000 0.914 149 R CA 0.390 56.310 56.100 -0.300 0.000 1.071 149 R CB -0.056 30.102 30.300 -0.237 0.000 1.116 149 R HN 0.120 nan 8.270 nan 0.000 0.524 150 S N 0.514 116.002 115.700 -0.353 0.000 2.533 150 S HA 0.194 4.663 4.470 -0.000 0.000 0.282 150 S C 0.543 175.079 174.600 -0.107 0.000 1.304 150 S CA -0.135 57.884 58.200 -0.302 0.000 1.063 150 S CB 0.944 63.933 63.200 -0.352 0.000 0.881 150 S HN 0.458 nan 8.310 nan 0.000 0.493 151 K N 2.962 123.302 120.400 -0.099 0.000 2.379 151 K HA 0.285 4.605 4.320 -0.000 0.000 0.194 151 K C 0.128 176.698 176.600 -0.049 0.000 1.031 151 K CA 0.123 56.380 56.287 -0.051 0.000 1.037 151 K CB 0.216 32.685 32.500 -0.052 0.000 0.824 151 K HN 0.548 nan 8.250 nan 0.000 0.516 152 I N 1.214 121.738 120.570 -0.076 0.000 2.556 152 I HA 0.037 4.206 4.170 -0.000 0.000 0.284 152 I C 1.711 177.746 176.117 -0.136 0.000 1.114 152 I CA -0.278 60.928 61.300 -0.157 0.000 1.418 152 I CB 0.212 38.017 38.000 -0.325 0.000 1.394 152 I HN 0.349 nan 8.210 nan 0.000 0.552 153 A N 5.430 128.175 122.820 -0.124 0.000 1.892 153 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 153 A C 2.232 179.796 177.584 -0.035 0.000 1.188 153 A CA 2.169 54.171 52.037 -0.058 0.000 0.631 153 A CB -0.719 nan 19.000 nan 0.000 0.822 153 A HN 0.744 nan 8.150 nan 0.000 0.447 154 V N -0.944 118.878 119.914 -0.152 0.000 2.343 154 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 154 V C 2.333 178.552 176.094 0.207 0.000 1.051 154 V CA 2.032 64.297 62.300 -0.057 0.000 1.036 154 V CB -0.989 30.729 31.823 -0.175 0.000 0.654 154 V HN 0.564 nan 8.190 nan 0.000 0.451 155 F N 0.536 120.619 119.950 0.222 0.000 2.259 155 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 155 F C 2.195 178.241 175.800 0.410 0.000 1.088 155 F CA 0.968 59.197 58.000 0.382 0.000 1.358 155 F CB -1.095 37.997 39.000 0.153 0.000 1.040 155 F HN 0.290 nan 8.300 nan 0.000 0.505 156 D N 0.505 121.138 120.400 0.387 0.000 2.117 156 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 156 D C 2.211 178.731 176.300 0.366 0.000 0.982 156 D CA 1.274 55.484 54.000 0.350 0.000 0.828 156 D CB -0.076 40.842 40.800 0.196 0.000 0.967 156 D HN 0.174 nan 8.370 nan 0.000 0.464 157 K N -0.546 120.027 120.400 0.288 0.000 2.057 157 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 157 K C 2.233 179.029 176.600 0.327 0.000 1.049 157 K CA 1.056 57.489 56.287 0.244 0.000 0.931 157 K CB -0.091 32.513 32.500 0.173 0.000 0.714 157 K HN 0.189 nan 8.250 nan 0.000 0.440 158 M N -0.338 119.521 119.600 0.431 0.000 2.117 158 M HA -0.203 4.277 4.480 -0.000 0.000 0.262 158 M C 2.079 178.657 176.300 0.464 0.000 1.065 158 M CA 1.587 57.197 55.300 0.517 0.000 1.114 158 M CB -0.434 32.472 32.600 0.510 0.000 1.361 158 M HN 0.433 nan 8.290 nan 0.000 0.408 159 W N 1.118 122.611 121.300 0.322 0.000 2.379 159 W HA -0.183 4.476 4.660 -0.000 0.000 0.307 159 W C 1.708 178.332 176.519 0.176 0.000 1.200 159 W CA 1.708 59.209 57.345 0.261 0.000 1.297 159 W CB -0.327 29.326 29.460 0.322 0.000 1.140 159 W HN 0.151 nan 8.180 nan 0.000 0.507 160 T N 0.598 115.171 114.554 0.032 0.000 2.684 160 T HA -0.337 4.012 4.350 -0.000 0.000 0.267 160 T C 1.349 175.946 174.700 -0.171 0.000 1.036 160 T CA 2.208 64.230 62.100 -0.130 0.000 1.148 160 T CB -1.029 67.872 68.868 0.055 0.000 0.863 160 T HN 0.418 nan 8.240 nan 0.000 0.436 161 Y N 1.546 121.766 120.300 -0.134 0.000 2.114 161 Y HA -0.085 4.465 4.550 -0.000 0.000 0.284 161 Y C 2.342 178.053 175.900 -0.315 0.000 1.143 161 Y CA 1.275 59.264 58.100 -0.185 0.000 1.135 161 Y CB -0.530 37.849 38.460 -0.135 0.000 0.980 161 Y HN 0.086 nan 8.280 nan 0.000 0.499 162 M N 0.791 119.980 119.600 -0.685 0.000 2.108 162 M HA -0.238 4.242 4.480 -0.000 0.000 0.261 162 M C 2.361 178.257 176.300 -0.673 0.000 1.066 162 M CA 2.446 57.248 55.300 -0.830 0.000 1.107 162 M CB -0.442 31.936 32.600 -0.370 0.000 1.356 162 M HN 0.424 nan 8.290 nan 0.000 0.406 163 R N 0.039 120.103 120.500 -0.726 0.000 2.115 163 R HA -0.008 4.332 4.340 -0.000 0.000 0.230 163 R C 1.898 177.979 176.300 -0.366 0.000 1.111 163 R CA 1.717 57.454 56.100 -0.605 0.000 0.976 163 R CB -0.646 28.994 30.300 -1.100 0.000 0.870 163 R HN 0.341 nan 8.270 nan 0.000 0.445 164 S N 1.006 116.465 115.700 -0.402 0.000 2.535 164 S HA 0.447 4.917 4.470 -0.000 0.000 0.214 164 S C 0.996 175.417 174.600 -0.298 0.000 0.980 164 S CA 0.020 58.054 58.200 -0.276 0.000 0.907 164 S CB 0.277 nan 63.200 nan 0.000 0.790 164 S HN 0.544 nan 8.310 nan 0.000 0.510 165 A N 1.247 123.774 122.820 -0.488 0.000 2.511 165 A HA 0.521 4.841 4.320 -0.000 0.000 0.242 165 A C -0.004 177.414 177.584 -0.277 0.000 1.069 165 A CA 0.154 51.901 52.037 -0.484 0.000 0.763 165 A CB 0.057 18.532 19.000 -0.875 0.000 1.001 165 A HN 0.492 nan 8.150 nan 0.000 0.498 166 E N 2.181 122.277 120.200 -0.174 0.000 2.275 166 E HA 0.436 4.786 4.350 -0.000 0.000 0.270 166 E C -2.285 174.271 176.600 -0.073 0.000 0.882 166 E CA -1.539 54.796 56.400 -0.107 0.000 0.758 166 E CB 1.437 31.092 29.700 -0.076 0.000 1.195 166 E HN 0.762 nan 8.360 nan 0.000 0.419 167 P HA 0.030 nan 4.420 nan 0.000 0.274 167 P C -0.084 177.158 177.300 -0.096 0.000 1.260 167 P CA -0.506 62.556 63.100 -0.064 0.000 0.793 167 P CB 0.695 32.365 31.700 -0.050 0.000 1.048 168 S N -0.671 114.984 115.700 -0.074 0.000 2.558 168 S HA 0.026 4.496 4.470 -0.000 0.000 0.291 168 S C 1.148 175.660 174.600 -0.147 0.000 1.306 168 S CA -0.241 57.905 58.200 -0.090 0.000 1.056 168 S CB -0.126 63.095 63.200 0.035 0.000 0.836 168 S HN 0.344 nan 8.310 nan 0.000 0.504 169 V N 2.958 122.671 119.914 -0.335 0.000 3.650 169 V HA 0.437 4.557 4.120 -0.000 0.000 0.271 169 V C 0.097 176.059 176.094 -0.221 0.000 1.281 169 V CA -0.141 62.002 62.300 -0.261 0.000 1.120 169 V CB -1.038 30.541 31.823 -0.406 0.000 0.856 169 V HN 0.609 nan 8.190 nan 0.000 0.443 170 F N 1.836 121.855 119.950 0.114 0.000 2.379 170 F HA 0.707 5.234 4.527 -0.000 0.000 0.332 170 F C 0.300 176.175 175.800 0.125 0.000 1.096 170 F CA -0.904 57.195 58.000 0.164 0.000 1.105 170 F CB 1.509 40.590 39.000 0.135 0.000 1.189 170 F HN 0.026 nan 8.300 nan 0.000 0.515 171 V N -0.622 119.501 119.914 0.348 0.000 2.960 171 V HA 0.806 4.926 4.120 -0.000 0.000 0.315 171 V C 0.618 176.827 176.094 0.191 0.000 1.087 171 V CA -0.788 61.623 62.300 0.185 0.000 0.982 171 V CB 1.053 32.920 31.823 0.074 0.000 1.039 171 V HN 0.830 nan 8.190 nan 0.000 0.437 172 R N 1.190 121.764 120.500 0.124 0.000 2.090 172 R HA 0.260 4.600 4.340 -0.000 0.000 0.228 172 R C 1.181 177.565 176.300 0.139 0.000 1.110 172 R CA 1.777 57.948 56.100 0.118 0.000 0.973 172 R CB -1.155 29.191 30.300 0.077 0.000 0.869 172 R HN 1.297 nan 8.270 nan 0.000 0.440 173 T N -5.800 108.831 114.554 0.129 0.000 2.883 173 T HA 0.371 4.720 4.350 -0.000 0.000 0.296 173 T C 0.893 175.692 174.700 0.165 0.000 1.117 173 T CA 0.143 62.334 62.100 0.153 0.000 1.006 173 T CB 1.754 70.684 68.868 0.104 0.000 1.191 173 T HN 0.038 nan 8.240 nan 0.000 0.508 174 T N 1.294 115.982 114.554 0.222 0.000 2.684 174 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 174 T C 2.410 177.180 174.700 0.117 0.000 1.036 174 T CA 1.769 64.026 62.100 0.261 0.000 1.148 174 T CB -0.882 68.165 68.868 0.299 0.000 0.863 174 T HN 0.860 nan 8.240 nan 0.000 0.436 175 A N 1.289 124.167 122.820 0.097 0.000 1.940 175 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 175 A C 2.204 179.777 177.584 -0.018 0.000 1.176 175 A CA 2.056 54.123 52.037 0.050 0.000 0.631 175 A CB -0.672 18.361 19.000 0.055 0.000 0.814 175 A HN 0.627 nan 8.150 nan 0.000 0.446 176 E N -0.773 119.408 120.200 -0.031 0.000 2.110 176 E HA -0.114 4.235 4.350 -0.000 0.000 0.193 176 E C 2.053 178.533 176.600 -0.200 0.000 0.988 176 E CA 0.937 57.288 56.400 -0.081 0.000 0.804 176 E CB -0.359 29.315 29.700 -0.043 0.000 0.745 176 E HN 0.554 nan 8.360 nan 0.000 0.458 177 G N 0.233 108.828 108.800 -0.341 0.000 2.402 177 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 177 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 177 G C 1.628 176.229 174.900 -0.498 0.000 1.162 177 G CA 0.788 45.406 45.100 -0.804 0.000 0.777 177 G HN 0.208 nan 8.290 nan 0.000 0.539 178 V N 1.538 121.301 119.914 -0.251 0.000 2.343 178 V HA -0.112 4.008 4.120 -0.000 0.000 0.247 178 V C 3.289 179.361 176.094 -0.036 0.000 1.051 178 V CA 1.963 64.235 62.300 -0.047 0.000 1.036 178 V CB -0.767 31.079 31.823 0.039 0.000 0.654 178 V HN 0.461 nan 8.190 nan 0.000 0.451 179 A N -0.024 122.756 122.820 -0.066 0.000 1.930 179 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 179 A C 2.403 179.941 177.584 -0.076 0.000 1.175 179 A CA 1.846 53.851 52.037 -0.053 0.000 0.627 179 A CB -0.532 18.436 19.000 -0.054 0.000 0.815 179 A HN 0.476 nan 8.150 nan 0.000 0.443 180 R N -0.375 120.034 120.500 -0.151 0.000 2.081 180 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 180 R C 1.912 178.170 176.300 -0.071 0.000 1.131 180 R CA 1.720 57.679 56.100 -0.234 0.000 0.960 180 R CB -0.390 29.572 30.300 -0.563 0.000 0.856 180 R HN 0.305 nan 8.270 nan 0.000 0.436 181 V N 0.938 120.900 119.914 0.079 0.000 2.261 181 V HA -0.248 3.871 4.120 -0.000 0.000 0.246 181 V C 2.349 178.506 176.094 0.105 0.000 1.047 181 V CA 2.072 64.500 62.300 0.213 0.000 1.015 181 V CB -0.498 31.452 31.823 0.212 0.000 0.642 181 V HN 0.392 nan 8.190 nan 0.000 0.446 182 R N 0.003 120.535 120.500 0.054 0.000 2.120 182 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 182 R C 2.039 178.352 176.300 0.023 0.000 1.123 182 R CA 1.167 57.288 56.100 0.035 0.000 0.975 182 R CB -0.193 30.119 30.300 0.018 0.000 0.866 182 R HN 0.352 nan 8.270 nan 0.000 0.446 183 K N -0.652 119.753 120.400 0.007 0.000 2.367 183 K HA 0.157 4.477 4.320 -0.000 0.000 0.194 183 K C 1.114 177.718 176.600 0.007 0.000 1.027 183 K CA 0.376 56.662 56.287 -0.002 0.000 1.075 183 K CB 0.747 33.233 32.500 -0.025 0.000 0.845 183 K HN -0.112 nan 8.250 nan 0.000 0.529 184 S N 0.844 116.562 115.700 0.030 0.000 2.605 184 S HA 0.075 4.544 4.470 -0.000 0.000 0.217 184 S C -0.238 174.398 174.600 0.060 0.000 0.958 184 S CA -0.097 58.133 58.200 0.051 0.000 0.919 184 S CB -0.192 63.069 63.200 0.102 0.000 0.780 184 S HN 0.231 nan 8.310 nan 0.000 0.507 185 K N 0.459 120.887 120.400 0.048 0.000 3.035 185 K HA -0.217 4.103 4.320 -0.000 0.000 0.262 185 K C 0.786 177.416 176.600 0.050 0.000 1.024 185 K CA 0.326 56.638 56.287 0.041 0.000 0.748 185 K CB -2.129 30.390 32.500 0.031 0.000 1.247 185 K HN 0.555 nan 8.250 nan 0.000 0.482 186 G N -0.374 108.465 108.800 0.066 0.000 2.159 186 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.256 186 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.256 186 G C 0.609 175.554 174.900 0.075 0.000 0.977 186 G CA 0.510 45.648 45.100 0.065 0.000 0.652 186 G HN 0.217 nan 8.290 nan 0.000 0.531 187 K N -0.868 119.591 120.400 0.099 0.000 2.404 187 K HA 0.271 4.590 4.320 -0.000 0.000 0.194 187 K C -0.112 176.601 176.600 0.188 0.000 1.023 187 K CA -0.094 56.260 56.287 0.111 0.000 1.094 187 K CB 0.374 32.929 32.500 0.091 0.000 0.841 187 K HN 0.595 nan 8.250 nan 0.000 0.523 188 Y N 0.244 120.580 120.300 0.060 0.000 2.361 188 Y HA 0.462 5.012 4.550 -0.000 0.000 0.328 188 Y C -1.326 174.642 175.900 0.114 0.000 1.044 188 Y CA -1.123 57.029 58.100 0.085 0.000 1.085 188 Y CB 1.345 39.836 38.460 0.053 0.000 1.194 188 Y HN -0.027 nan 8.280 nan 0.000 0.438 189 A N 4.953 127.573 122.820 -0.334 0.000 2.320 189 A HA 0.654 4.973 4.320 -0.000 0.000 0.334 189 A C -2.320 175.083 177.584 -0.302 0.000 1.147 189 A CA -0.519 51.415 52.037 -0.172 0.000 0.820 189 A CB 0.789 19.733 19.000 -0.095 0.000 1.218 189 A HN 0.701 nan 8.150 nan 0.000 0.482 190 Y N 1.398 121.604 120.300 -0.155 0.000 2.376 190 Y HA 0.580 5.129 4.550 -0.000 0.000 0.340 190 Y C -1.045 174.872 175.900 0.029 0.000 0.965 190 Y CA -1.207 56.870 58.100 -0.038 0.000 1.078 190 Y CB 1.479 40.035 38.460 0.160 0.000 1.193 190 Y HN 0.549 nan 8.280 nan 0.000 0.452 191 L N 8.139 129.154 121.223 -0.347 0.000 2.255 191 L HA 0.553 4.893 4.340 -0.000 0.000 0.289 191 L C -0.614 175.940 176.870 -0.527 0.000 1.046 191 L CA -0.365 54.308 54.840 -0.278 0.000 0.816 191 L CB 0.388 42.412 42.059 -0.059 0.000 1.197 191 L HN 0.654 nan 8.230 nan 0.000 0.427 192 L N -0.036 120.972 121.223 -0.359 0.000 2.502 192 L HA 0.639 4.979 4.340 -0.000 0.000 0.253 192 L C -0.878 175.931 176.870 -0.102 0.000 1.070 192 L CA -1.128 53.553 54.840 -0.265 0.000 0.871 192 L CB 1.866 43.788 42.059 -0.228 0.000 1.487 192 L HN 0.319 nan 8.230 nan 0.000 0.408 193 E N 0.651 120.829 120.200 -0.036 0.000 2.384 193 E HA 0.086 4.436 4.350 -0.000 0.000 0.266 193 E C 0.922 177.552 176.600 0.050 0.000 1.012 193 E CA 0.407 56.797 56.400 -0.018 0.000 0.901 193 E CB 1.354 31.072 29.700 0.031 0.000 0.967 193 E HN 0.758 nan 8.360 nan 0.000 0.435 194 S N 1.984 117.686 115.700 0.004 0.000 2.392 194 S HA -0.301 4.169 4.470 -0.000 0.000 0.232 194 S C 1.970 176.669 174.600 0.164 0.000 1.041 194 S CA 2.022 60.253 58.200 0.052 0.000 1.026 194 S CB -1.006 62.188 63.200 -0.010 0.000 0.845 194 S HN 0.745 nan 8.310 nan 0.000 0.465 195 T N 0.370 115.041 114.554 0.194 0.000 2.684 195 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 195 T C 1.819 176.882 174.700 0.606 0.000 1.036 195 T CA 1.651 63.998 62.100 0.413 0.000 1.148 195 T CB -0.623 68.525 68.868 0.467 0.000 0.863 195 T HN 0.357 nan 8.240 nan 0.000 0.436 196 M N 1.350 121.219 119.600 0.450 0.000 2.200 196 M HA 0.055 4.535 4.480 -0.000 0.000 0.265 196 M C 2.465 178.960 176.300 0.326 0.000 1.066 196 M CA 0.984 56.513 55.300 0.382 0.000 1.127 196 M CB -0.424 32.380 32.600 0.340 0.000 1.379 196 M HN 0.198 nan 8.290 nan 0.000 0.420 197 N N 0.587 119.448 118.700 0.268 0.000 2.058 197 N HA -0.176 4.563 4.740 -0.000 0.000 0.191 197 N C 1.396 177.036 175.510 0.217 0.000 1.037 197 N CA 1.667 54.843 53.050 0.210 0.000 0.848 197 N CB -0.067 38.511 38.487 0.152 0.000 1.021 197 N HN 0.428 nan 8.380 nan 0.000 0.422 198 E N -1.176 119.199 120.200 0.293 0.000 2.110 198 E HA -0.215 4.134 4.350 -0.000 0.000 0.193 198 E C 1.692 178.490 176.600 0.329 0.000 0.988 198 E CA 0.898 57.512 56.400 0.358 0.000 0.804 198 E CB -0.252 29.736 29.700 0.480 0.000 0.745 198 E HN 0.482 nan 8.360 nan 0.000 0.458 199 Y N 1.483 121.849 120.300 0.108 0.000 2.163 199 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 199 Y C 1.961 177.780 175.900 -0.135 0.000 1.136 199 Y CA 1.257 59.168 58.100 -0.316 0.000 1.147 199 Y CB -0.084 37.952 38.460 -0.706 0.000 0.987 199 Y HN -0.058 nan 8.280 nan 0.000 0.509 200 I N 0.885 121.352 120.570 -0.171 0.000 2.361 200 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 200 I C 2.339 178.371 176.117 -0.142 0.000 1.133 200 I CA 1.614 62.785 61.300 -0.216 0.000 1.413 200 I CB -1.321 36.690 38.000 0.019 0.000 1.073 200 I HN 0.431 nan 8.210 nan 0.000 0.424 201 E N 0.592 120.774 120.200 -0.031 0.000 2.265 201 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 201 E C 1.350 177.944 176.600 -0.010 0.000 0.996 201 E CA 0.814 57.225 56.400 0.017 0.000 0.832 201 E CB 0.278 30.032 29.700 0.090 0.000 0.756 201 E HN 0.399 nan 8.360 nan 0.000 0.491 202 Q N 0.272 120.025 119.800 -0.078 0.000 2.220 202 Q HA 0.119 4.458 4.340 -0.000 0.000 0.205 202 Q C -0.364 175.540 176.000 -0.159 0.000 0.865 202 Q CA 0.176 55.939 55.803 -0.068 0.000 0.960 202 Q CB 0.682 29.418 28.738 -0.004 0.000 1.097 202 Q HN 0.040 nan 8.270 nan 0.000 0.493 203 R N 0.556 120.923 120.500 -0.222 0.000 2.589 203 R HA 0.413 4.753 4.340 -0.000 0.000 0.293 203 R C -0.001 176.235 176.300 -0.107 0.000 0.963 203 R CA -0.718 55.255 56.100 -0.213 0.000 0.905 203 R CB 1.277 31.375 30.300 -0.337 0.000 1.144 203 R HN -0.073 nan 8.270 nan 0.000 0.459 204 K N 2.648 123.006 120.400 -0.070 0.000 2.380 204 K HA 0.057 4.377 4.320 -0.000 0.000 0.267 204 K C -1.348 175.232 176.600 -0.034 0.000 0.990 204 K CA -0.854 55.411 56.287 -0.036 0.000 0.946 204 K CB 0.446 32.933 32.500 -0.021 0.000 0.937 204 K HN 0.317 nan 8.250 nan 0.000 0.491 205 P HA 0.056 nan 4.420 nan 0.000 0.258 205 P C -0.713 176.583 177.300 -0.006 0.000 1.403 205 P CA 0.008 63.103 63.100 -0.009 0.000 0.826 205 P CB -0.496 31.203 31.700 -0.001 0.000 1.414 206 c N 0.920 119.511 118.600 -0.014 0.000 4.165 206 c HA -0.135 4.435 4.570 -0.000 0.000 0.299 206 c C 1.245 175.339 174.090 0.007 0.000 1.445 206 c CA 1.104 57.430 56.329 -0.006 0.000 2.029 206 c CB -3.049 39.461 42.510 -0.001 0.000 1.288 206 c HN 0.517 nan 8.230 nan 0.000 0.752 207 D N -0.346 120.060 120.400 0.009 0.000 2.395 207 D HA 0.143 4.783 4.640 -0.000 0.000 0.213 207 D C 0.629 176.947 176.300 0.030 0.000 1.110 207 D CA 0.833 54.845 54.000 0.019 0.000 0.835 207 D CB -0.004 40.807 40.800 0.018 0.000 0.965 207 D HN 0.698 nan 8.370 nan 0.000 0.505 208 T N -2.799 111.774 114.554 0.031 0.000 2.940 208 T HA 0.707 5.057 4.350 -0.000 0.000 0.288 208 T C -0.263 174.467 174.700 0.049 0.000 1.045 208 T CA -0.974 61.156 62.100 0.049 0.000 1.018 208 T CB 2.499 71.405 68.868 0.063 0.000 1.151 208 T HN 0.105 nan 8.240 nan 0.000 0.529 209 M N 0.914 120.550 119.600 0.059 0.000 2.471 209 M HA 0.438 4.918 4.480 -0.000 0.000 0.284 209 M C -1.854 174.484 176.300 0.063 0.000 1.203 209 M CA -0.771 54.563 55.300 0.057 0.000 0.915 209 M CB 2.248 34.874 32.600 0.044 0.000 1.734 209 M HN 0.733 nan 8.290 nan 0.000 0.485 210 K N 3.708 124.147 120.400 0.066 0.000 2.227 210 K HA 0.588 4.907 4.320 -0.000 0.000 0.280 210 K C -1.397 175.227 176.600 0.040 0.000 1.041 210 K CA -0.300 56.023 56.287 0.061 0.000 0.905 210 K CB 0.900 33.445 32.500 0.075 0.000 1.068 210 K HN 0.607 nan 8.250 nan 0.000 0.470 211 V N 0.325 120.256 119.914 0.027 0.000 2.769 211 V HA 0.852 4.972 4.120 -0.000 0.000 0.312 211 V C 0.271 176.370 176.094 0.009 0.000 1.061 211 V CA 0.017 62.326 62.300 0.016 0.000 0.931 211 V CB 0.798 32.627 31.823 0.009 0.000 1.010 211 V HN 1.046 nan 8.190 nan 0.000 0.433 212 G N 2.092 110.897 108.800 0.008 0.000 2.796 212 G HA2 0.303 4.263 3.960 -0.000 0.000 0.226 212 G HA3 0.303 4.263 3.960 -0.000 0.000 0.226 212 G C 0.234 175.137 174.900 0.006 0.000 1.381 212 G CA -0.029 45.076 45.100 0.008 0.000 0.867 212 G HN 2.047 nan 8.290 nan 0.000 0.552 213 G N -0.673 108.132 108.800 0.008 0.000 2.557 213 G HA2 0.523 4.483 3.960 -0.000 0.000 0.292 213 G HA3 0.523 4.483 3.960 -0.000 0.000 0.292 213 G C 0.061 174.951 174.900 -0.017 0.000 1.237 213 G CA -0.140 44.959 45.100 -0.002 0.000 0.978 213 G HN 0.817 nan 8.290 nan 0.000 0.498 214 N N -0.758 117.919 118.700 -0.039 0.000 2.518 214 N HA 0.143 4.882 4.740 -0.000 0.000 0.266 214 N C 1.120 176.576 175.510 -0.089 0.000 1.196 214 N CA -0.617 52.383 53.050 -0.084 0.000 0.947 214 N CB 1.575 39.999 38.487 -0.105 0.000 1.098 214 N HN 0.133 nan 8.380 nan 0.000 0.450 215 L N 0.850 121.965 121.223 -0.180 0.000 2.240 215 L HA 0.040 4.379 4.340 -0.000 0.000 0.211 215 L C 0.606 177.342 176.870 -0.223 0.000 1.106 215 L CA 1.282 55.996 54.840 -0.210 0.000 0.793 215 L CB -0.665 41.077 42.059 -0.528 0.000 0.927 215 L HN 0.692 nan 8.230 nan 0.000 0.446 216 D N -4.031 116.182 120.400 -0.312 0.000 2.759 216 D HA 0.389 5.029 4.640 -0.000 0.000 0.321 216 D C -0.888 175.294 176.300 -0.197 0.000 1.267 216 D CA -0.676 53.187 54.000 -0.229 0.000 0.933 216 D CB 1.030 41.621 40.800 -0.349 0.000 1.431 216 D HN -0.252 nan 8.370 nan 0.000 0.504 217 S N -1.106 114.501 115.700 -0.155 0.000 2.571 217 S HA 0.740 5.209 4.470 -0.000 0.000 0.284 217 S C -0.719 173.781 174.600 -0.167 0.000 1.128 217 S CA -0.922 57.185 58.200 -0.155 0.000 0.970 217 S CB 1.553 64.687 63.200 -0.110 0.000 1.039 217 S HN 0.698 nan 8.310 nan 0.000 0.485 218 K N 0.575 120.848 120.400 -0.213 0.000 2.544 218 K HA 0.833 5.153 4.320 -0.000 0.000 0.282 218 K C -0.656 175.766 176.600 -0.297 0.000 1.020 218 K CA -1.312 54.839 56.287 -0.227 0.000 0.830 218 K CB 0.792 33.157 32.500 -0.225 0.000 1.521 218 K HN 0.663 nan 8.250 nan 0.000 0.376 219 G N -0.308 108.302 108.800 -0.316 0.000 2.690 219 G HA2 0.576 4.536 3.960 -0.000 0.000 0.291 219 G HA3 0.576 4.536 3.960 -0.000 0.000 0.291 219 G C -2.014 172.670 174.900 -0.360 0.000 1.403 219 G CA -0.580 44.287 45.100 -0.389 0.000 0.864 219 G HN 0.280 nan 8.290 nan 0.000 0.480 220 Y N -0.226 119.774 120.300 -0.500 0.000 2.342 220 Y HA 0.703 5.252 4.550 -0.000 0.000 0.334 220 Y C 0.850 176.397 175.900 -0.587 0.000 1.067 220 Y CA -1.103 56.645 58.100 -0.586 0.000 1.128 220 Y CB 2.068 39.982 38.460 -0.911 0.000 1.200 220 Y HN 0.715 nan 8.280 nan 0.000 0.464 221 G N 2.741 111.565 108.800 0.041 0.000 2.574 221 G HA2 0.570 4.530 3.960 -0.000 0.000 0.299 221 G HA3 0.570 4.530 3.960 -0.000 0.000 0.299 221 G C -1.319 173.965 174.900 0.640 0.000 1.298 221 G CA -0.839 44.465 45.100 0.341 0.000 0.952 221 G HN 0.385 nan 8.290 nan 0.000 0.477 222 I N 1.475 122.372 120.570 0.546 0.000 2.471 222 I HA 0.377 4.546 4.170 -0.000 0.000 0.286 222 I C 0.849 177.072 176.117 0.177 0.000 1.079 222 I CA -0.428 61.054 61.300 0.302 0.000 1.398 222 I CB 0.671 38.766 38.000 0.157 0.000 1.403 222 I HN 0.499 nan 8.210 nan 0.000 0.530 223 A N 5.988 128.814 122.820 0.011 0.000 2.325 223 A HA 0.855 5.175 4.320 -0.000 0.000 0.333 223 A C 0.147 177.598 177.584 -0.222 0.000 1.155 223 A CA -0.339 51.530 52.037 -0.280 0.000 0.814 223 A CB 1.084 19.739 19.000 -0.575 0.000 1.206 223 A HN 0.785 nan 8.150 nan 0.000 0.482 224 T N -0.556 113.841 114.554 -0.261 0.000 2.883 224 T HA 0.747 5.097 4.350 -0.000 0.000 0.296 224 T C -3.220 171.342 174.700 -0.231 0.000 1.117 224 T CA -2.006 59.974 62.100 -0.199 0.000 1.006 224 T CB 1.451 70.237 68.868 -0.136 0.000 1.191 224 T HN 0.310 nan 8.240 nan 0.000 0.508 225 P HA 0.356 nan 4.420 nan 0.000 0.272 225 P C -0.552 176.646 177.300 -0.170 0.000 1.223 225 P CA -0.586 62.395 63.100 -0.198 0.000 0.784 225 P CB 0.349 31.952 31.700 -0.161 0.000 0.923 226 K N 1.989 122.284 120.400 -0.176 0.000 2.491 226 K HA 0.246 4.566 4.320 -0.000 0.000 0.279 226 K C 1.271 177.812 176.600 -0.099 0.000 1.026 226 K CA 1.641 57.848 56.287 -0.134 0.000 1.070 226 K CB -1.181 31.241 32.500 -0.131 0.000 0.887 226 K HN 0.730 nan 8.250 nan 0.000 0.481 227 G N 2.319 111.072 108.800 -0.077 0.000 2.176 227 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.252 227 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.252 227 G C 0.151 175.015 174.900 -0.060 0.000 1.024 227 G CA 0.517 45.582 45.100 -0.058 0.000 0.755 227 G HN 0.741 nan 8.290 nan 0.000 0.507 228 S N -0.938 114.718 115.700 -0.073 0.000 2.593 228 S HA 0.562 5.032 4.470 -0.000 0.000 0.269 228 S C 1.751 176.317 174.600 -0.055 0.000 1.334 228 S CA 0.885 59.040 58.200 -0.075 0.000 1.015 228 S CB 1.450 64.592 63.200 -0.096 0.000 0.912 228 S HN 0.849 nan 8.310 nan 0.000 0.541 229 S N 2.261 117.929 115.700 -0.054 0.000 2.406 229 S HA 0.065 4.535 4.470 -0.000 0.000 0.228 229 S C 1.721 176.305 174.600 -0.027 0.000 1.020 229 S CA 0.834 59.013 58.200 -0.036 0.000 0.965 229 S CB -0.564 62.614 63.200 -0.036 0.000 0.798 229 S HN 0.698 nan 8.310 nan 0.000 0.488 230 L N 0.969 122.163 121.223 -0.048 0.000 2.217 230 L HA 0.055 4.395 4.340 -0.000 0.000 0.211 230 L C 2.675 179.546 176.870 0.002 0.000 1.107 230 L CA 0.719 55.543 54.840 -0.028 0.000 0.783 230 L CB -1.024 40.975 42.059 -0.100 0.000 0.919 230 L HN 0.423 nan 8.230 nan 0.000 0.442 231 G N 0.892 109.681 108.800 -0.018 0.000 2.599 231 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.219 231 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.219 231 G C 1.306 176.218 174.900 0.020 0.000 1.193 231 G CA 1.596 46.693 45.100 -0.005 0.000 0.778 231 G HN 0.430 nan 8.290 nan 0.000 0.589 232 N N 0.967 119.678 118.700 0.019 0.000 2.069 232 N HA -0.003 4.737 4.740 -0.000 0.000 0.191 232 N C 2.409 177.943 175.510 0.039 0.000 1.031 232 N CA 2.095 55.161 53.050 0.026 0.000 0.852 232 N CB -0.445 38.054 38.487 0.020 0.000 1.018 232 N HN 0.305 nan 8.380 nan 0.000 0.423 233 A N 0.199 123.048 122.820 0.050 0.000 1.902 233 A HA -0.084 4.235 4.320 -0.000 0.000 0.217 233 A C 2.459 180.087 177.584 0.074 0.000 1.181 233 A CA 1.933 54.010 52.037 0.066 0.000 0.623 233 A CB -1.207 17.846 19.000 0.090 0.000 0.818 233 A HN 0.382 nan 8.150 nan 0.000 0.443 234 V N -0.691 119.275 119.914 0.086 0.000 2.515 234 V HA -0.204 3.916 4.120 -0.000 0.000 0.250 234 V C 1.956 178.087 176.094 0.062 0.000 1.058 234 V CA 2.730 65.082 62.300 0.086 0.000 1.064 234 V CB -1.225 30.660 31.823 0.103 0.000 0.675 234 V HN 0.560 nan 8.190 nan 0.000 0.461 235 N N 0.758 119.493 118.700 0.059 0.000 2.142 235 N HA -0.074 4.666 4.740 -0.000 0.000 0.186 235 N C 1.677 177.212 175.510 0.042 0.000 1.023 235 N CA 2.174 55.260 53.050 0.059 0.000 0.852 235 N CB -0.497 38.023 38.487 0.054 0.000 0.998 235 N HN 0.592 nan 8.380 nan 0.000 0.424 236 L N -0.319 120.923 121.223 0.033 0.000 2.083 236 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 236 L C 2.426 179.294 176.870 -0.004 0.000 1.083 236 L CA 1.123 55.974 54.840 0.018 0.000 0.752 236 L CB -0.650 41.423 42.059 0.023 0.000 0.899 236 L HN 0.237 nan 8.230 nan 0.000 0.433 237 A N -0.174 122.641 122.820 -0.008 0.000 1.877 237 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 237 A C 2.357 179.888 177.584 -0.088 0.000 1.186 237 A CA 1.672 53.665 52.037 -0.072 0.000 0.620 237 A CB -0.807 18.168 19.000 -0.041 0.000 0.822 237 A HN 0.168 nan 8.150 nan 0.000 0.443 238 V N 0.217 120.121 119.914 -0.017 0.000 2.287 238 V HA -0.277 3.842 4.120 -0.000 0.000 0.248 238 V C 2.594 178.700 176.094 0.020 0.000 1.053 238 V CA 2.067 64.382 62.300 0.025 0.000 1.027 238 V CB -0.753 31.134 31.823 0.106 0.000 0.646 238 V HN 0.571 nan 8.190 nan 0.000 0.447 239 L N -0.309 120.923 121.223 0.014 0.000 2.046 239 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 239 L C 2.583 179.443 176.870 -0.017 0.000 1.077 239 L CA 1.899 56.744 54.840 0.009 0.000 0.747 239 L CB -0.614 41.452 42.059 0.011 0.000 0.896 239 L HN 0.297 nan 8.230 nan 0.000 0.432 240 K N 0.872 121.243 120.400 -0.047 0.000 2.026 240 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 240 K C 1.978 178.518 176.600 -0.098 0.000 1.048 240 K CA 1.536 57.778 56.287 -0.074 0.000 0.929 240 K CB -0.312 32.121 32.500 -0.111 0.000 0.713 240 K HN 0.163 nan 8.250 nan 0.000 0.439 241 L N 0.645 121.784 121.223 -0.139 0.000 2.141 241 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 241 L C 2.216 179.064 176.870 -0.037 0.000 1.094 241 L CA 1.156 55.922 54.840 -0.123 0.000 0.763 241 L CB -0.590 41.373 42.059 -0.160 0.000 0.908 241 L HN 0.345 nan 8.230 nan 0.000 0.437 242 N N 0.564 119.261 118.700 -0.004 0.000 2.135 242 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 242 N C 1.717 177.234 175.510 0.012 0.000 1.027 242 N CA 1.346 54.413 53.050 0.027 0.000 0.849 242 N CB 0.080 38.595 38.487 0.046 0.000 1.002 242 N HN 0.265 nan 8.380 nan 0.000 0.425 243 E N -0.534 119.666 120.200 0.000 0.000 2.153 243 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 243 E C 1.317 177.917 176.600 -0.001 0.000 0.988 243 E CA 0.787 57.186 56.400 -0.001 0.000 0.811 243 E CB 0.015 29.713 29.700 -0.004 0.000 0.746 243 E HN 0.421 nan 8.360 nan 0.000 0.466 244 Q N -0.845 118.951 119.800 -0.007 0.000 2.482 244 Q HA 0.033 4.373 4.340 -0.000 0.000 0.209 244 Q C 1.366 177.371 176.000 0.007 0.000 0.961 244 Q CA 0.916 56.718 55.803 -0.002 0.000 0.945 244 Q CB 0.874 29.607 28.738 -0.008 0.000 1.012 244 Q HN 0.447 nan 8.270 nan 0.000 0.515 245 G N 0.780 109.587 108.800 0.012 0.000 2.175 245 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.244 245 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.244 245 G C 0.702 175.621 174.900 0.031 0.000 0.982 245 G CA 0.460 45.574 45.100 0.022 0.000 0.641 245 G HN 0.389 nan 8.290 nan 0.000 0.527 246 L N 0.765 122.000 121.223 0.020 0.000 2.046 246 L HA 0.197 4.537 4.340 -0.000 0.000 0.208 246 L C 2.761 179.655 176.870 0.040 0.000 1.077 246 L CA 2.545 57.396 54.840 0.019 0.000 0.747 246 L CB -0.384 41.668 42.059 -0.011 0.000 0.896 246 L HN 0.410 nan 8.230 nan 0.000 0.432 247 L N -0.766 120.494 121.223 0.062 0.000 2.046 247 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 247 L C 2.230 179.212 176.870 0.187 0.000 1.077 247 L CA 1.336 56.262 54.840 0.144 0.000 0.747 247 L CB -0.999 41.176 42.059 0.194 0.000 0.896 247 L HN 0.309 nan 8.230 nan 0.000 0.432 248 D N 0.159 120.629 120.400 0.117 0.000 2.144 248 D HA -0.180 4.460 4.640 -0.000 0.000 0.200 248 D C 2.103 178.474 176.300 0.119 0.000 0.978 248 D CA 1.052 55.111 54.000 0.099 0.000 0.833 248 D CB -0.035 40.801 40.800 0.059 0.000 0.961 248 D HN 0.254 nan 8.370 nan 0.000 0.470 249 K N 0.266 120.727 120.400 0.102 0.000 2.057 249 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 249 K C 2.009 178.695 176.600 0.142 0.000 1.049 249 K CA 0.671 57.016 56.287 0.097 0.000 0.931 249 K CB -0.029 32.508 32.500 0.063 0.000 0.714 249 K HN -0.039 nan 8.250 nan 0.000 0.440 250 L N 1.616 122.946 121.223 0.179 0.000 2.093 250 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 250 L C 2.301 179.519 176.870 0.579 0.000 1.085 250 L CA 1.629 56.649 54.840 0.301 0.000 0.755 250 L CB -0.552 41.533 42.059 0.043 0.000 0.904 250 L HN 0.155 nan 8.230 nan 0.000 0.435 251 K N -0.759 119.910 120.400 0.449 0.000 2.057 251 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 251 K C 1.884 178.653 176.600 0.282 0.000 1.050 251 K CA 1.064 57.464 56.287 0.187 0.000 0.935 251 K CB 0.081 32.450 32.500 -0.219 0.000 0.715 251 K HN 0.280 nan 8.250 nan 0.000 0.439 252 N N 1.450 120.310 118.700 0.267 0.000 2.120 252 N HA -0.196 4.543 4.740 -0.000 0.000 0.188 252 N C 1.582 177.230 175.510 0.230 0.000 1.024 252 N CA 1.145 54.379 53.050 0.308 0.000 0.852 252 N CB -0.154 38.461 38.487 0.213 0.000 1.003 252 N HN 0.284 nan 8.380 nan 0.000 0.424 253 K N -0.249 120.237 120.400 0.143 0.000 2.026 253 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 253 K C 1.522 178.003 176.600 -0.199 0.000 1.048 253 K CA 1.300 57.529 56.287 -0.096 0.000 0.929 253 K CB -0.163 32.181 32.500 -0.260 0.000 0.713 253 K HN 0.196 nan 8.250 nan 0.000 0.439 254 W N -0.999 120.482 121.300 0.300 0.000 2.863 254 W HA 0.083 4.743 4.660 -0.000 0.000 0.258 254 W C 1.849 178.446 176.519 0.129 0.000 1.298 254 W CA -0.550 56.925 57.345 0.216 0.000 1.451 254 W CB 0.103 29.691 29.460 0.213 0.000 1.107 254 W HN 0.189 nan 8.180 nan 0.000 0.641 255 W N -2.141 119.145 121.300 -0.023 0.000 2.846 255 W HA -0.026 4.634 4.660 -0.000 0.000 0.273 255 W C 1.504 177.723 176.519 -0.500 0.000 1.081 255 W CA 0.744 57.871 57.345 -0.363 0.000 1.692 255 W CB -0.668 28.204 29.460 -0.980 0.000 1.106 255 W HN -0.130 nan 8.180 nan 0.000 0.577 256 Y N 0.233 120.749 120.300 0.359 0.000 2.464 256 Y HA 0.023 4.573 4.550 -0.000 0.000 0.288 256 Y C 2.015 177.980 175.900 0.107 0.000 1.133 256 Y CA 0.236 58.452 58.100 0.192 0.000 1.223 256 Y CB -1.135 37.421 38.460 0.160 0.000 1.187 256 Y HN -0.236 nan 8.280 nan 0.000 0.539 257 D N 0.958 121.470 120.400 0.186 0.000 2.123 257 D HA -0.136 4.503 4.640 -0.000 0.000 0.196 257 D C 1.043 177.364 176.300 0.035 0.000 0.992 257 D CA 1.518 55.567 54.000 0.081 0.000 0.833 257 D CB -0.214 40.594 40.800 0.013 0.000 0.954 257 D HN 0.304 nan 8.370 nan 0.000 0.455 258 K N 0.460 120.869 120.400 0.015 0.000 2.446 258 K HA 0.246 4.566 4.320 -0.000 0.000 0.203 258 K C 0.784 177.401 176.600 0.028 0.000 1.027 258 K CA -0.283 56.005 56.287 0.001 0.000 1.166 258 K CB 0.854 33.338 32.500 -0.027 0.000 0.869 258 K HN -0.028 nan 8.250 nan 0.000 0.504 259 G N 1.295 110.128 108.800 0.055 0.000 2.380 259 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.242 259 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.242 259 G C 0.052 174.965 174.900 0.022 0.000 1.298 259 G CA -0.244 44.884 45.100 0.046 0.000 0.878 259 G HN 0.317 nan 8.290 nan 0.000 0.542 260 E N 0.454 120.649 120.200 -0.008 0.000 2.481 260 E HA 0.099 4.449 4.350 -0.000 0.000 0.198 260 E C 0.427 177.027 176.600 -0.001 0.000 1.027 260 E CA -0.252 56.144 56.400 -0.008 0.000 0.900 260 E CB 0.400 30.084 29.700 -0.027 0.000 0.993 260 E HN 0.422 nan 8.360 nan 0.000 0.482 261 c N 0.000 118.606 118.600 0.010 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.339 56.329 0.016 0.000 1.963 261 c CB 0.000 42.519 42.510 0.015 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568