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 1m5b_1_C DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA 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 0.000 176.614 176.600 0.023 0.000 0.988 4 K CA 0.000 56.295 56.287 0.013 0.000 0.838 4 K CB 0.000 32.516 32.500 0.027 0.000 1.064 5 T N 2.466 117.038 114.554 0.030 0.000 2.829 5 T HA 0.124 4.475 4.350 0.000 0.000 0.293 5 T C -0.064 174.650 174.700 0.023 0.000 0.970 5 T CA 0.098 62.230 62.100 0.053 0.000 1.168 5 T CB 0.870 69.762 68.868 0.040 0.000 0.911 5 T HN -0.079 nan 8.240 nan 0.000 0.535 6 V N 5.482 125.410 119.914 0.023 0.000 2.479 6 V HA 0.072 4.192 4.120 0.000 0.000 0.281 6 V C 0.575 176.670 176.094 0.002 0.000 1.031 6 V CA -0.440 61.802 62.300 -0.095 0.000 1.038 6 V CB 0.865 32.436 31.823 -0.419 0.000 0.981 6 V HN 0.645 nan 8.190 nan 0.000 0.478 7 V N 6.932 126.827 119.914 -0.031 0.000 2.405 7 V HA 0.170 4.291 4.120 0.000 0.000 0.264 7 V C 0.212 176.299 176.094 -0.011 0.000 1.048 7 V CA -0.178 62.122 62.300 0.000 0.000 0.966 7 V CB 1.253 33.067 31.823 -0.014 0.000 1.015 7 V HN 0.617 nan 8.190 nan 0.000 0.477 8 V N 4.628 124.566 119.914 0.040 0.000 2.407 8 V HA 0.343 4.464 4.120 0.000 0.000 0.278 8 V C 0.493 176.579 176.094 -0.013 0.000 1.037 8 V CA -0.155 62.156 62.300 0.018 0.000 0.900 8 V CB 1.750 33.626 31.823 0.088 0.000 0.983 8 V HN 0.891 nan 8.190 nan 0.000 0.459 9 T N 3.811 118.337 114.554 -0.047 0.000 2.829 9 T HA 0.626 4.976 4.350 0.000 0.000 0.282 9 T C -0.287 174.360 174.700 -0.089 0.000 0.990 9 T CA 0.006 62.066 62.100 -0.066 0.000 1.028 9 T CB 1.321 70.148 68.868 -0.068 0.000 0.951 9 T HN 0.923 nan 8.240 nan 0.000 0.460 10 T N 3.470 117.950 114.554 -0.123 0.000 2.731 10 T HA 0.669 5.020 4.350 0.000 0.000 0.300 10 T C -1.721 172.859 174.700 -0.201 0.000 1.283 10 T CA -0.667 61.341 62.100 -0.154 0.000 1.005 10 T CB 1.203 69.980 68.868 -0.152 0.000 1.420 10 T HN 0.678 nan 8.240 nan 0.000 0.503 11 I N 1.627 122.061 120.570 -0.228 0.000 2.647 11 I HA 0.538 4.708 4.170 0.000 0.000 0.295 11 I C -1.027 174.977 176.117 -0.188 0.000 1.078 11 I CA -1.308 59.840 61.300 -0.253 0.000 1.048 11 I CB 1.623 39.365 38.000 -0.431 0.000 1.239 11 I HN 0.581 nan 8.210 nan 0.000 0.421 12 L N 6.342 127.474 121.223 -0.152 0.000 2.515 12 L HA 0.274 4.614 4.340 0.000 0.000 0.281 12 L C -0.610 176.232 176.870 -0.047 0.000 1.131 12 L CA 0.404 55.185 54.840 -0.098 0.000 0.905 12 L CB -0.179 41.839 42.059 -0.068 0.000 1.246 12 L HN 0.505 nan 8.230 nan 0.000 0.463 13 E N 1.938 122.130 120.200 -0.014 0.000 2.287 13 E HA 0.302 4.652 4.350 0.000 0.000 0.274 13 E C -1.191 175.438 176.600 0.048 0.000 0.896 13 E CA -0.363 56.076 56.400 0.065 0.000 0.788 13 E CB 1.619 31.398 29.700 0.131 0.000 1.244 13 E HN 0.332 nan 8.360 nan 0.000 0.408 14 S N 5.384 121.065 115.700 -0.032 0.000 2.565 14 S HA 0.338 4.809 4.470 0.000 0.000 0.274 14 S C -1.967 172.255 174.600 -0.630 0.000 1.309 14 S CA -0.934 57.120 58.200 -0.243 0.000 1.043 14 S CB 1.086 64.226 63.200 -0.101 0.000 0.939 14 S HN 0.490 nan 8.310 nan 0.000 0.504 15 P HA 0.223 nan 4.420 nan 0.000 0.257 15 P C -0.220 176.583 177.300 -0.829 0.000 1.737 15 P CA -0.126 62.407 63.100 -0.944 0.000 1.130 15 P CB -0.049 30.971 31.700 -1.133 0.000 1.572 16 Y N 0.069 120.145 120.300 -0.373 0.000 2.176 16 Y HA 0.027 4.577 4.550 0.000 0.000 0.291 16 Y C 1.413 177.156 175.900 -0.263 0.000 1.122 16 Y CA 1.073 59.040 58.100 -0.221 0.000 1.128 16 Y CB -0.072 38.322 38.460 -0.110 0.000 1.005 16 Y HN -0.229 nan 8.280 nan 0.000 0.509 17 V N 1.370 121.231 119.914 -0.088 0.000 2.610 17 V HA 0.352 4.472 4.120 0.000 0.000 0.298 17 V C -0.748 175.281 176.094 -0.110 0.000 1.067 17 V CA -0.872 61.346 62.300 -0.136 0.000 0.894 17 V CB 1.572 33.297 31.823 -0.163 0.000 1.015 17 V HN 0.081 nan 8.190 nan 0.000 0.432 18 M N 4.414 123.970 119.600 -0.073 0.000 2.501 18 M HA 0.619 5.100 4.480 0.000 0.000 0.293 18 M C -0.699 175.646 176.300 0.075 0.000 1.192 18 M CA -0.566 54.724 55.300 -0.017 0.000 0.886 18 M CB 2.725 35.298 32.600 -0.045 0.000 1.710 18 M HN 0.402 nan 8.290 nan 0.000 0.457 19 M N 2.030 121.639 119.600 0.015 0.000 2.228 19 M HA 0.254 4.735 4.480 0.000 0.000 0.351 19 M C -0.063 176.195 176.300 -0.071 0.000 1.233 19 M CA 0.127 55.361 55.300 -0.111 0.000 1.129 19 M CB 0.589 32.867 32.600 -0.537 0.000 1.604 19 M HN 0.524 nan 8.290 nan 0.000 0.457 20 K N 2.139 122.552 120.400 0.021 0.000 2.276 20 K HA 0.049 4.369 4.320 0.000 0.000 0.259 20 K C 0.824 177.563 176.600 0.232 0.000 1.001 20 K CA -0.056 56.302 56.287 0.119 0.000 0.927 20 K CB 0.697 33.264 32.500 0.112 0.000 0.969 20 K HN 0.535 nan 8.250 nan 0.000 0.490 21 K N 1.166 121.672 120.400 0.176 0.000 2.160 21 K HA -0.173 4.148 4.320 0.000 0.000 0.206 21 K C 1.002 177.696 176.600 0.157 0.000 1.047 21 K CA 1.562 57.953 56.287 0.174 0.000 0.930 21 K CB -0.100 32.460 32.500 0.100 0.000 0.720 21 K HN 0.575 nan 8.250 nan 0.000 0.450 22 N N 0.586 119.349 118.700 0.104 0.000 2.328 22 N HA -0.039 4.702 4.740 0.000 0.000 0.247 22 N C 0.956 176.422 175.510 -0.073 0.000 1.165 22 N CA -0.069 52.969 53.050 -0.021 0.000 0.873 22 N CB -0.286 38.196 38.487 -0.009 0.000 1.125 22 N HN 0.335 nan 8.380 nan 0.000 0.513 23 H N 0.646 119.692 119.070 -0.039 0.000 2.460 23 H HA -0.100 4.457 4.556 0.000 0.000 0.297 23 H C 0.445 175.728 175.328 -0.075 0.000 1.103 23 H CA 1.355 57.354 56.048 -0.081 0.000 1.292 23 H CB -0.382 29.315 29.762 -0.109 0.000 1.376 23 H HN 0.267 nan 8.280 nan 0.000 0.531 24 E N 0.731 120.632 120.200 -0.497 0.000 2.160 24 E HA -0.125 4.225 4.350 0.000 0.000 0.195 24 E C 2.051 178.567 176.600 -0.139 0.000 0.991 24 E CA 1.222 57.453 56.400 -0.282 0.000 0.810 24 E CB -0.139 29.385 29.700 -0.294 0.000 0.742 24 E HN 0.458 nan 8.360 nan 0.000 0.466 25 M N 0.579 120.108 119.600 -0.119 0.000 2.493 25 M HA 0.205 4.685 4.480 0.000 0.000 0.244 25 M C -0.860 175.407 176.300 -0.054 0.000 1.182 25 M CA 0.094 55.351 55.300 -0.072 0.000 0.981 25 M CB 0.405 32.969 32.600 -0.060 0.000 1.551 25 M HN -0.043 nan 8.290 nan 0.000 0.476 26 L N 0.170 121.358 121.223 -0.058 0.000 2.319 26 L HA 0.611 4.951 4.340 0.000 0.000 0.267 26 L C -0.326 176.507 176.870 -0.062 0.000 1.011 26 L CA -0.989 53.820 54.840 -0.052 0.000 0.818 26 L CB 1.783 43.812 42.059 -0.050 0.000 1.316 26 L HN -0.005 nan 8.230 nan 0.000 0.432 27 E N 0.185 120.350 120.200 -0.059 0.000 2.336 27 E HA 0.550 4.900 4.350 0.000 0.000 0.267 27 E C 0.140 176.703 176.600 -0.062 0.000 0.906 27 E CA -0.010 56.357 56.400 -0.056 0.000 0.781 27 E CB 1.963 31.641 29.700 -0.037 0.000 1.261 27 E HN 0.726 nan 8.360 nan 0.000 0.436 28 G N 2.493 111.264 108.800 -0.047 0.000 2.614 28 G HA2 -0.392 3.568 3.960 0.000 0.000 0.303 28 G HA3 -0.392 3.568 3.960 0.000 0.000 0.303 28 G C 0.727 175.618 174.900 -0.015 0.000 1.270 28 G CA 0.563 45.648 45.100 -0.023 0.000 0.988 28 G HN 0.556 nan 8.290 nan 0.000 0.551 29 N N 1.415 120.123 118.700 0.012 0.000 2.443 29 N HA -0.034 4.707 4.740 0.000 0.000 0.184 29 N C 1.890 177.435 175.510 0.058 0.000 1.037 29 N CA 1.379 54.486 53.050 0.096 0.000 0.896 29 N CB -0.208 38.281 38.487 0.003 0.000 0.959 29 N HN 0.573 nan 8.380 nan 0.000 0.442 30 E N 0.860 121.046 120.200 -0.023 0.000 2.268 30 E HA -0.073 4.277 4.350 0.000 0.000 0.195 30 E C 1.640 178.189 176.600 -0.085 0.000 0.995 30 E CA 0.365 56.749 56.400 -0.027 0.000 0.836 30 E CB -0.082 29.600 29.700 -0.029 0.000 0.763 30 E HN 0.450 nan 8.360 nan 0.000 0.491 31 R N -0.358 119.989 120.500 -0.255 0.000 2.189 31 R HA -0.060 4.280 4.340 0.000 0.000 0.223 31 R C 0.259 176.286 176.300 -0.457 0.000 1.092 31 R CA 0.685 56.535 56.100 -0.416 0.000 0.989 31 R CB -0.009 29.860 30.300 -0.718 0.000 0.876 31 R HN 0.119 nan 8.270 nan 0.000 0.457 32 Y N 0.418 120.737 120.300 0.031 0.000 2.528 32 Y HA 0.330 4.880 4.550 0.000 0.000 0.335 32 Y C 0.117 176.027 175.900 0.017 0.000 1.093 32 Y CA -1.571 56.532 58.100 0.004 0.000 1.134 32 Y CB 1.244 39.698 38.460 -0.010 0.000 1.253 32 Y HN -0.004 nan 8.280 nan 0.000 0.478 33 E N -0.065 120.227 120.200 0.153 0.000 2.413 33 E HA 0.817 5.168 4.350 0.000 0.000 0.277 33 E C -0.776 175.665 176.600 -0.264 0.000 0.958 33 E CA -1.192 55.246 56.400 0.064 0.000 0.779 33 E CB 2.563 32.388 29.700 0.208 0.000 1.278 33 E HN 0.929 nan 8.360 nan 0.000 0.456 34 G N 0.201 108.577 108.800 -0.707 0.000 2.359 34 G HA2 -0.098 3.863 3.960 0.000 0.000 0.314 34 G HA3 -0.098 3.863 3.960 0.000 0.000 0.314 34 G C -0.636 173.526 174.900 -1.230 0.000 1.364 34 G CA -0.327 43.873 45.100 -1.500 0.000 0.978 34 G HN 0.603 nan 8.290 nan 0.000 0.615 35 Y N -0.023 119.454 120.300 -1.372 0.000 2.081 35 Y HA -0.162 4.388 4.550 0.000 0.000 0.280 35 Y C 2.961 178.770 175.900 -0.152 0.000 1.163 35 Y CA 3.130 60.925 58.100 -0.508 0.000 1.135 35 Y CB -0.440 37.949 38.460 -0.119 0.000 0.970 35 Y HN 0.543 nan 8.280 nan 0.000 0.498 36 C N -1.000 118.409 119.300 0.180 0.000 2.448 36 C HA -0.044 4.416 4.460 0.000 0.000 0.280 36 C C 2.756 177.720 174.990 -0.044 0.000 1.398 36 C CA 0.722 59.797 59.018 0.094 0.000 1.774 36 C CB -1.166 26.654 27.740 0.133 0.000 1.888 36 C HN 0.502 nan 8.230 nan 0.000 0.519 37 V N 1.062 120.936 119.914 -0.067 0.000 2.379 37 V HA -0.159 3.962 4.120 0.000 0.000 0.245 37 V C 2.104 178.209 176.094 0.018 0.000 1.044 37 V CA 2.087 64.387 62.300 0.000 0.000 1.036 37 V CB -0.578 31.256 31.823 0.019 0.000 0.664 37 V HN 0.428 nan 8.190 nan 0.000 0.453 38 D N -0.077 120.321 120.400 -0.003 0.000 2.117 38 D HA -0.125 4.516 4.640 0.000 0.000 0.198 38 D C 1.929 178.186 176.300 -0.071 0.000 0.982 38 D CA 0.997 55.014 54.000 0.029 0.000 0.828 38 D CB -0.251 40.622 40.800 0.122 0.000 0.967 38 D HN 0.314 nan 8.370 nan 0.000 0.464 39 L N 0.859 121.977 121.223 -0.175 0.000 2.046 39 L HA -0.038 4.302 4.340 0.000 0.000 0.208 39 L C 2.081 178.840 176.870 -0.185 0.000 1.077 39 L CA 1.588 56.292 54.840 -0.227 0.000 0.747 39 L CB -0.754 41.101 42.059 -0.340 0.000 0.896 39 L HN -0.034 nan 8.230 nan 0.000 0.432 40 A N -0.465 122.252 122.820 -0.173 0.000 1.902 40 A HA -0.128 4.192 4.320 0.000 0.000 0.217 40 A C 2.455 179.809 177.584 -0.384 0.000 1.181 40 A CA 1.855 53.729 52.037 -0.271 0.000 0.623 40 A CB -1.175 17.688 19.000 -0.228 0.000 0.818 40 A HN 0.559 nan 8.150 nan 0.000 0.443 41 A N -0.623 122.101 122.820 -0.161 0.000 1.933 41 A HA -0.139 4.182 4.320 0.000 0.000 0.218 41 A C 1.984 179.498 177.584 -0.117 0.000 1.175 41 A CA 1.658 53.665 52.037 -0.050 0.000 0.628 41 A CB -0.379 18.676 19.000 0.091 0.000 0.814 41 A HN 0.483 nan 8.150 nan 0.000 0.444 42 E N -0.070 120.073 120.200 -0.096 0.000 2.047 42 E HA -0.120 4.230 4.350 0.000 0.000 0.191 42 E C 2.081 178.658 176.600 -0.038 0.000 0.987 42 E CA 0.851 57.229 56.400 -0.037 0.000 0.799 42 E CB -0.340 29.363 29.700 0.005 0.000 0.752 42 E HN 0.541 nan 8.360 nan 0.000 0.449 43 I N 1.250 121.748 120.570 -0.120 0.000 2.208 43 I HA -0.230 3.940 4.170 0.000 0.000 0.245 43 I C 2.461 178.363 176.117 -0.357 0.000 1.097 43 I CA 1.109 62.333 61.300 -0.125 0.000 1.363 43 I CB -1.417 36.531 38.000 -0.087 0.000 1.051 43 I HN -0.050 nan 8.210 nan 0.000 0.413 44 A N 0.787 123.214 122.820 -0.655 0.000 1.902 44 A HA -0.263 4.057 4.320 0.000 0.000 0.217 44 A C 2.476 179.625 177.584 -0.725 0.000 1.181 44 A CA 2.045 53.310 52.037 -1.287 0.000 0.623 44 A CB -0.607 17.852 19.000 -0.900 0.000 0.818 44 A HN 0.414 nan 8.150 nan 0.000 0.443 45 K N -1.360 118.810 120.400 -0.383 0.000 2.057 45 K HA -0.211 4.109 4.320 0.000 0.000 0.207 45 K C 1.927 178.343 176.600 -0.307 0.000 1.049 45 K CA 1.581 57.690 56.287 -0.296 0.000 0.931 45 K CB -0.307 32.028 32.500 -0.276 0.000 0.714 45 K HN 0.635 nan 8.250 nan 0.000 0.440 46 H N -0.849 118.115 119.070 -0.177 0.000 2.462 46 H HA -0.009 4.547 4.556 0.000 0.000 0.292 46 H C 1.728 177.000 175.328 -0.094 0.000 1.049 46 H CA 1.167 57.150 56.048 -0.109 0.000 1.334 46 H CB 0.168 29.882 29.762 -0.081 0.000 1.404 46 H HN 0.315 nan 8.280 nan 0.000 0.544 47 C N -0.195 119.072 119.300 -0.055 0.000 2.791 47 C HA 0.290 4.750 4.460 0.000 0.000 0.270 47 C C 1.505 176.506 174.990 0.019 0.000 1.257 47 C CA 0.423 59.456 59.018 0.025 0.000 1.699 47 C CB -0.499 27.341 27.740 0.168 0.000 1.904 47 C HN 0.748 nan 8.230 nan 0.000 0.603 48 G N 2.117 110.846 108.800 -0.119 0.000 2.333 48 G HA2 -0.230 3.730 3.960 0.000 0.000 0.296 48 G HA3 -0.230 3.730 3.960 0.000 0.000 0.296 48 G C -0.383 174.555 174.900 0.064 0.000 1.059 48 G CA 0.629 45.699 45.100 -0.050 0.000 1.050 48 G HN 0.778 nan 8.290 nan 0.000 0.508 49 F N -1.854 118.124 119.950 0.046 0.000 2.599 49 F HA 0.891 5.419 4.527 0.000 0.000 0.311 49 F C -0.315 175.567 175.800 0.137 0.000 1.076 49 F CA -2.606 55.435 58.000 0.068 0.000 0.937 49 F CB 1.204 40.236 39.000 0.053 0.000 1.282 49 F HN -0.069 nan 8.300 nan 0.000 0.460 50 K N 1.888 122.558 120.400 0.451 0.000 2.118 50 K HA 0.428 4.748 4.320 0.000 0.000 0.267 50 K C -1.238 175.667 176.600 0.508 0.000 0.991 50 K CA -0.397 56.098 56.287 0.346 0.000 0.916 50 K CB 1.757 34.347 32.500 0.150 0.000 1.041 50 K HN 0.923 nan 8.250 nan 0.000 0.455 51 Y N -1.889 118.540 120.300 0.215 0.000 2.625 51 Y HA 0.562 5.113 4.550 0.000 0.000 0.338 51 Y C -1.046 174.917 175.900 0.104 0.000 1.123 51 Y CA -1.388 56.820 58.100 0.181 0.000 1.046 51 Y CB 1.452 40.090 38.460 0.297 0.000 1.299 51 Y HN 0.414 nan 8.280 nan 0.000 0.464 52 K N 2.731 123.206 120.400 0.125 0.000 2.463 52 K HA 0.548 4.868 4.320 0.000 0.000 0.255 52 K C -1.838 174.848 176.600 0.142 0.000 0.942 52 K CA -0.587 55.725 56.287 0.042 0.000 0.814 52 K CB 1.233 33.751 32.500 0.030 0.000 1.122 52 K HN 0.900 nan 8.250 nan 0.000 0.425 53 L N 3.908 125.223 121.223 0.153 0.000 2.331 53 L HA 0.304 4.644 4.340 0.000 0.000 0.278 53 L C 0.324 177.230 176.870 0.060 0.000 1.106 53 L CA -0.229 54.688 54.840 0.129 0.000 0.824 53 L CB 1.194 43.333 42.059 0.133 0.000 1.142 53 L HN 0.767 nan 8.230 nan 0.000 0.443 54 T N 0.736 115.284 114.554 -0.010 0.000 2.893 54 T HA 0.584 4.934 4.350 0.000 0.000 0.293 54 T C -0.441 174.200 174.700 -0.097 0.000 1.027 54 T CA -0.876 61.210 62.100 -0.022 0.000 0.988 54 T CB 1.869 70.737 68.868 -0.000 0.000 1.043 54 T HN 0.148 nan 8.240 nan 0.000 0.461 55 I N 3.134 123.645 120.570 -0.097 0.000 2.342 55 I HA 0.239 4.410 4.170 0.000 0.000 0.291 55 I C 1.090 177.159 176.117 -0.081 0.000 1.010 55 I CA -1.190 60.033 61.300 -0.128 0.000 1.308 55 I CB 1.044 38.976 38.000 -0.114 0.000 1.400 55 I HN 0.708 nan 8.210 nan 0.000 0.488 56 V N 7.823 127.677 119.914 -0.100 0.000 2.678 56 V HA -0.057 4.063 4.120 0.000 0.000 0.304 56 V C 1.686 177.751 176.094 -0.048 0.000 1.086 56 V CA 1.133 63.388 62.300 -0.075 0.000 1.246 56 V CB 0.781 32.541 31.823 -0.106 0.000 0.861 56 V HN 1.052 nan 8.190 nan 0.000 0.491 57 G N 5.166 113.953 108.800 -0.022 0.000 2.476 57 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 57 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 57 G C 0.849 175.746 174.900 -0.005 0.000 1.164 57 G CA 0.986 46.081 45.100 -0.008 0.000 0.768 57 G HN 1.053 nan 8.290 nan 0.000 0.560 58 D N -0.759 119.640 120.400 -0.001 0.000 2.340 58 D HA 0.253 4.893 4.640 0.000 0.000 0.217 58 D C 1.628 177.926 176.300 -0.004 0.000 1.081 58 D CA 0.332 54.336 54.000 0.006 0.000 0.842 58 D CB -0.646 40.168 40.800 0.023 0.000 0.934 58 D HN 0.492 nan 8.370 nan 0.000 0.511 59 G N 0.368 109.148 108.800 -0.032 0.000 2.233 59 G HA2 -0.351 3.609 3.960 0.000 0.000 0.270 59 G HA3 -0.351 3.609 3.960 0.000 0.000 0.270 59 G C 0.075 174.934 174.900 -0.070 0.000 1.011 59 G CA 0.658 45.724 45.100 -0.058 0.000 0.762 59 G HN 0.503 nan 8.290 nan 0.000 0.511 60 K N -1.880 118.486 120.400 -0.057 0.000 2.238 60 K HA 0.616 4.936 4.320 0.000 0.000 0.239 60 K C 0.644 177.195 176.600 -0.081 0.000 0.987 60 K CA -1.087 55.194 56.287 -0.009 0.000 0.857 60 K CB 1.123 33.668 32.500 0.075 0.000 1.154 60 K HN -0.003 nan 8.250 nan 0.000 0.439 61 Y N 0.399 120.728 120.300 0.050 0.000 2.176 61 Y HA 0.101 4.651 4.550 0.000 0.000 0.291 61 Y C 1.095 177.046 175.900 0.085 0.000 1.122 61 Y CA 1.104 59.231 58.100 0.045 0.000 1.128 61 Y CB 0.507 38.992 38.460 0.042 0.000 1.005 61 Y HN 0.771 nan 8.280 nan 0.000 0.509 62 G N -0.727 108.249 108.800 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 -1.750 173.379 174.900 0.382 0.000 1.581 62 G CA -0.458 44.828 45.100 0.311 0.000 0.983 62 G HN 0.436 nan 8.290 nan 0.000 0.689 63 A N 2.355 125.375 122.820 0.333 0.000 2.587 63 A HA 0.941 5.262 4.320 0.000 0.000 0.293 63 A C -0.289 177.171 177.584 -0.206 0.000 1.087 63 A CA -0.806 51.308 52.037 0.128 0.000 0.692 63 A CB 1.840 20.864 19.000 0.040 0.000 1.291 63 A HN 1.049 nan 8.150 nan 0.000 0.407 64 R N 1.244 121.291 120.500 -0.754 0.000 2.312 64 R HA 0.251 4.591 4.340 0.000 0.000 0.311 64 R C -0.979 175.040 176.300 -0.468 0.000 1.004 64 R CA -0.504 54.976 56.100 -1.033 0.000 0.902 64 R CB 0.782 30.086 30.300 -1.659 0.000 1.073 64 R HN 0.835 nan 8.270 nan 0.000 0.457 65 D N 3.394 123.605 120.400 -0.315 0.000 2.401 65 D HA -0.004 4.636 4.640 0.000 0.000 0.254 65 D C 0.707 176.905 176.300 -0.169 0.000 1.192 65 D CA 0.237 54.133 54.000 -0.174 0.000 0.885 65 D CB 1.452 42.188 40.800 -0.107 0.000 1.147 65 D HN 0.706 nan 8.370 nan 0.000 0.478 66 A N 4.517 127.261 122.820 -0.127 0.000 2.019 66 A HA -0.183 4.137 4.320 0.000 0.000 0.219 66 A C 1.572 179.114 177.584 -0.069 0.000 1.164 66 A CA 1.265 53.243 52.037 -0.097 0.000 0.644 66 A CB 0.086 19.047 19.000 -0.064 0.000 0.805 66 A HN 0.616 nan 8.150 nan 0.000 0.449 67 D N -1.113 119.252 120.400 -0.059 0.000 2.269 67 D HA -0.057 4.583 4.640 0.000 0.000 0.220 67 D C 2.193 178.470 176.300 -0.038 0.000 0.962 67 D CA 1.982 55.958 54.000 -0.040 0.000 0.884 67 D CB -0.620 40.162 40.800 -0.030 0.000 1.023 67 D HN 0.584 nan 8.370 nan 0.000 0.484 68 T N -1.378 113.149 114.554 -0.045 0.000 3.054 68 T HA 0.020 4.370 4.350 0.000 0.000 0.259 68 T C 0.882 175.561 174.700 -0.034 0.000 1.092 68 T CA 0.195 62.275 62.100 -0.034 0.000 1.121 68 T CB 0.294 69.142 68.868 -0.033 0.000 0.912 68 T HN -0.155 nan 8.240 nan 0.000 0.489 69 K N 0.373 120.728 120.400 -0.075 0.000 3.391 69 K HA -0.111 4.210 4.320 0.000 0.000 0.307 69 K C -0.195 176.354 176.600 -0.084 0.000 1.304 69 K CA 0.379 56.603 56.287 -0.105 0.000 0.904 69 K CB -2.717 29.765 32.500 -0.031 0.000 1.293 69 K HN 0.580 nan 8.250 nan 0.000 0.470 70 I N 0.686 121.226 120.570 -0.050 0.000 2.365 70 I HA 0.163 4.333 4.170 0.000 0.000 0.291 70 I C 0.658 176.815 176.117 0.065 0.000 1.004 70 I CA -0.648 60.709 61.300 0.093 0.000 1.311 70 I CB 0.437 38.462 38.000 0.042 0.000 1.401 70 I HN -0.034 nan 8.210 nan 0.000 0.491 71 W N 6.177 127.640 121.300 0.271 0.000 2.261 71 W HA 0.203 4.864 4.660 0.000 0.000 0.323 71 W C 0.431 177.073 176.519 0.205 0.000 1.243 71 W CA -0.069 57.382 57.345 0.176 0.000 1.210 71 W CB 0.556 30.052 29.460 0.060 0.000 1.149 71 W HN 0.523 nan 8.180 nan 0.000 0.562 72 N N 1.166 120.080 118.700 0.358 0.000 2.906 72 N HA 0.797 5.537 4.740 0.000 0.000 0.327 72 N C 0.478 176.121 175.510 0.221 0.000 1.344 72 N CA -0.052 53.141 53.050 0.237 0.000 0.823 72 N CB 0.067 38.636 38.487 0.136 0.000 1.351 72 N HN 0.704 nan 8.380 nan 0.000 0.604 73 G N -0.745 108.136 108.800 0.136 0.000 2.645 73 G HA2 -0.306 3.655 3.960 0.000 0.000 0.246 73 G HA3 -0.306 3.655 3.960 0.000 0.000 0.246 73 G C 0.587 175.518 174.900 0.053 0.000 1.322 73 G CA 0.471 45.623 45.100 0.086 0.000 0.898 73 G HN 0.668 nan 8.290 nan 0.000 0.573 74 M N -0.536 119.066 119.600 0.003 0.000 2.229 74 M HA -0.079 4.401 4.480 0.000 0.000 0.264 74 M C 2.778 179.050 176.300 -0.046 0.000 1.063 74 M CA 1.862 57.141 55.300 -0.036 0.000 1.114 74 M CB -0.489 32.070 32.600 -0.068 0.000 1.387 74 M HN 0.375 nan 8.290 nan 0.000 0.420 75 V N 0.325 120.225 119.914 -0.022 0.000 2.343 75 V HA -0.209 3.911 4.120 0.000 0.000 0.247 75 V C 2.587 178.583 176.094 -0.162 0.000 1.051 75 V CA 2.237 64.450 62.300 -0.144 0.000 1.036 75 V CB -1.645 30.099 31.823 -0.130 0.000 0.654 75 V HN 0.623 nan 8.190 nan 0.000 0.451 76 G N -0.530 108.296 108.800 0.043 0.000 2.418 76 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 76 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 76 G C 1.438 176.387 174.900 0.081 0.000 1.158 76 G CA 0.788 45.968 45.100 0.134 0.000 0.771 76 G HN 0.583 nan 8.290 nan 0.000 0.545 77 E N 0.055 120.286 120.200 0.052 0.000 2.153 77 E HA -0.040 4.310 4.350 0.000 0.000 0.194 77 E C 2.519 179.094 176.600 -0.043 0.000 0.988 77 E CA 0.435 56.856 56.400 0.035 0.000 0.811 77 E CB -0.126 29.577 29.700 0.005 0.000 0.746 77 E HN 0.427 nan 8.360 nan 0.000 0.466 78 L N 0.271 121.417 121.223 -0.129 0.000 2.068 78 L HA -0.115 4.225 4.340 0.000 0.000 0.204 78 L C 2.514 179.237 176.870 -0.246 0.000 1.076 78 L CA 0.535 55.264 54.840 -0.185 0.000 0.753 78 L CB -0.430 41.484 42.059 -0.241 0.000 0.910 78 L HN 0.001 nan 8.230 nan 0.000 0.439 79 V N -0.772 118.908 119.914 -0.390 0.000 2.332 79 V HA -0.302 3.819 4.120 0.000 0.000 0.248 79 V C 1.798 177.573 176.094 -0.532 0.000 1.055 79 V CA 1.814 63.775 62.300 -0.565 0.000 1.038 79 V CB -0.650 30.647 31.823 -0.877 0.000 0.651 79 V HN 0.374 nan 8.190 nan 0.000 0.450 80 Y N 0.156 120.434 120.300 -0.036 0.000 2.461 80 Y HA 0.468 5.019 4.550 0.000 0.000 0.277 80 Y C 1.806 177.690 175.900 -0.025 0.000 1.182 80 Y CA -0.083 58.008 58.100 -0.014 0.000 1.276 80 Y CB -0.338 38.128 38.460 0.010 0.000 1.087 80 Y HN 0.300 nan 8.280 nan 0.000 0.519 81 G N 0.276 109.089 108.800 0.021 0.000 2.160 81 G HA2 -0.308 3.653 3.960 0.000 0.000 0.251 81 G HA3 -0.308 3.653 3.960 0.000 0.000 0.251 81 G C 1.262 176.170 174.900 0.014 0.000 1.008 81 G CA 0.457 45.559 45.100 0.003 0.000 0.724 81 G HN 0.240 nan 8.290 nan 0.000 0.514 82 K N -0.416 120.002 120.400 0.029 0.000 2.361 82 K HA 0.522 4.842 4.320 0.000 0.000 0.196 82 K C 1.166 177.762 176.600 -0.006 0.000 1.039 82 K CA 1.207 57.508 56.287 0.022 0.000 1.001 82 K CB 0.365 32.892 32.500 0.045 0.000 0.795 82 K HN 1.166 nan 8.250 nan 0.000 0.495 83 A N 0.612 123.415 122.820 -0.029 0.000 2.539 83 A HA 0.449 4.769 4.320 0.000 0.000 0.296 83 A C -0.476 177.062 177.584 -0.077 0.000 1.073 83 A CA -0.652 51.355 52.037 -0.049 0.000 0.700 83 A CB 1.219 20.186 19.000 -0.054 0.000 1.296 83 A HN -0.073 nan 8.150 nan 0.000 0.405 84 D N 0.007 120.353 120.400 -0.091 0.000 2.327 84 D HA 0.207 4.847 4.640 0.000 0.000 0.205 84 D C 0.093 176.303 176.300 -0.150 0.000 0.989 84 D CA 1.162 55.087 54.000 -0.125 0.000 0.873 84 D CB 0.803 41.514 40.800 -0.148 0.000 0.955 84 D HN 0.481 nan 8.370 nan 0.000 0.515 85 I N -0.289 120.201 120.570 -0.135 0.000 2.828 85 I HA 0.404 4.575 4.170 0.000 0.000 0.295 85 I C -2.061 173.997 176.117 -0.099 0.000 1.459 85 I CA -0.793 60.428 61.300 -0.131 0.000 1.015 85 I CB 2.095 40.005 38.000 -0.150 0.000 1.345 85 I HN -0.207 nan 8.210 nan 0.000 0.449 86 A N 7.967 130.732 122.820 -0.092 0.000 2.273 86 A HA 0.759 5.079 4.320 0.000 0.000 0.315 86 A C -0.956 176.613 177.584 -0.024 0.000 1.256 86 A CA -0.404 51.593 52.037 -0.066 0.000 0.851 86 A CB 0.508 19.462 19.000 -0.077 0.000 1.172 86 A HN 0.563 nan 8.150 nan 0.000 0.508 87 I N 2.813 123.363 120.570 -0.033 0.000 2.460 87 I HA 0.576 4.746 4.170 0.000 0.000 0.277 87 I C 0.293 176.393 176.117 -0.029 0.000 1.057 87 I CA 0.137 61.418 61.300 -0.033 0.000 1.179 87 I CB 0.965 38.920 38.000 -0.076 0.000 1.329 87 I HN 0.773 nan 8.210 nan 0.000 0.478 88 A N 7.567 130.406 122.820 0.031 0.000 2.564 88 A HA 0.710 5.030 4.320 0.000 0.000 0.291 88 A C -2.763 174.808 177.584 -0.022 0.000 1.102 88 A CA -0.925 51.096 52.037 -0.027 0.000 0.660 88 A CB 1.308 20.247 19.000 -0.101 0.000 1.283 88 A HN 0.319 nan 8.150 nan 0.000 0.430 89 P HA 0.264 nan 4.420 nan 0.000 0.226 89 P C -0.778 176.001 177.300 -0.868 0.000 1.783 89 P CA 0.149 62.533 63.100 -1.192 0.000 0.980 89 P CB -0.417 30.209 31.700 -1.790 0.000 1.967 90 L N 1.983 123.057 121.223 -0.248 0.000 2.260 90 L HA 0.313 4.654 4.340 0.000 0.000 0.289 90 L C 0.089 177.038 176.870 0.131 0.000 1.057 90 L CA 0.166 55.058 54.840 0.086 0.000 0.811 90 L CB 0.688 42.902 42.059 0.258 0.000 1.184 90 L HN -0.051 nan 8.230 nan 0.000 0.429 91 T N 6.510 121.128 114.554 0.107 0.000 2.870 91 T HA 0.315 4.665 4.350 0.000 0.000 0.300 91 T C 0.550 175.087 174.700 -0.272 0.000 0.989 91 T CA 0.037 62.148 62.100 0.019 0.000 1.139 91 T CB -0.019 68.837 68.868 -0.021 0.000 0.920 91 T HN 0.414 nan 8.240 nan 0.000 0.537 92 I N 4.593 124.827 120.570 -0.560 0.000 2.436 92 I HA 0.203 4.373 4.170 0.000 0.000 0.289 92 I C 1.113 176.937 176.117 -0.487 0.000 1.083 92 I CA -0.041 60.641 61.300 -1.030 0.000 1.372 92 I CB 0.061 37.556 38.000 -0.842 0.000 1.408 92 I HN 0.712 nan 8.210 nan 0.000 0.516 93 T N 2.725 117.082 114.554 -0.328 0.000 2.906 93 T HA 0.332 4.682 4.350 0.000 0.000 0.295 93 T C 0.484 175.178 174.700 -0.010 0.000 1.075 93 T CA -0.894 61.144 62.100 -0.103 0.000 1.005 93 T CB 1.891 70.752 68.868 -0.011 0.000 1.136 93 T HN 0.356 nan 8.240 nan 0.000 0.498 94 L N 2.585 123.811 121.223 0.005 0.000 1.989 94 L HA -0.036 4.304 4.340 0.000 0.000 0.211 94 L C 2.725 179.647 176.870 0.085 0.000 1.071 94 L CA 2.658 57.519 54.840 0.035 0.000 0.749 94 L CB -0.973 41.097 42.059 0.019 0.000 0.890 94 L HN 0.796 nan 8.230 nan 0.000 0.431 95 V N -2.390 117.597 119.914 0.122 0.000 2.469 95 V HA -0.243 3.878 4.120 0.000 0.000 0.251 95 V C 2.555 178.792 176.094 0.237 0.000 1.064 95 V CA 1.973 64.404 62.300 0.217 0.000 1.066 95 V CB -1.080 30.913 31.823 0.283 0.000 0.667 95 V HN 0.487 nan 8.190 nan 0.000 0.461 96 R N 0.337 120.946 120.500 0.180 0.000 2.075 96 R HA -0.031 4.310 4.340 0.000 0.000 0.226 96 R C 2.426 178.766 176.300 0.067 0.000 1.114 96 R CA 1.435 57.566 56.100 0.051 0.000 0.972 96 R CB -0.322 30.141 30.300 0.271 0.000 0.869 96 R HN 0.611 nan 8.270 nan 0.000 0.437 97 E N 1.119 121.448 120.200 0.214 0.000 2.333 97 E HA -0.171 4.179 4.350 0.000 0.000 0.198 97 E C 1.223 177.847 176.600 0.040 0.000 1.007 97 E CA 0.968 57.479 56.400 0.185 0.000 0.845 97 E CB 0.193 30.006 29.700 0.187 0.000 0.766 97 E HN 0.316 nan 8.360 nan 0.000 0.507 98 E N -0.839 119.377 120.200 0.026 0.000 2.285 98 E HA -0.105 4.245 4.350 0.000 0.000 0.194 98 E C 1.719 178.289 176.600 -0.050 0.000 0.997 98 E CA 1.165 57.572 56.400 0.012 0.000 0.845 98 E CB 0.469 30.207 29.700 0.063 0.000 0.782 98 E HN 0.346 nan 8.360 nan 0.000 0.491 99 V N -1.681 118.139 119.914 -0.157 0.000 3.612 99 V HA 0.282 4.402 4.120 0.000 0.000 0.268 99 V C 0.679 176.574 176.094 -0.331 0.000 1.365 99 V CA -0.320 61.819 62.300 -0.269 0.000 1.044 99 V CB -0.207 31.328 31.823 -0.481 0.000 0.820 99 V HN 0.102 nan 8.190 nan 0.000 0.444 100 I N -2.847 117.521 120.570 -0.336 0.000 3.174 100 I HA 0.739 4.910 4.170 0.000 0.000 0.313 100 I C -1.593 174.329 176.117 -0.326 0.000 1.155 100 I CA -0.820 60.253 61.300 -0.377 0.000 0.977 100 I CB 2.217 39.896 38.000 -0.535 0.000 1.248 100 I HN -0.200 nan 8.210 nan 0.000 0.453 101 D N 1.923 122.129 120.400 -0.324 0.000 2.163 101 D HA 0.563 5.203 4.640 0.000 0.000 0.248 101 D C -1.339 174.773 176.300 -0.313 0.000 1.035 101 D CA 0.274 54.150 54.000 -0.206 0.000 0.872 101 D CB 1.938 42.666 40.800 -0.120 0.000 1.183 101 D HN 0.289 nan 8.370 nan 0.000 0.445 102 F N 0.442 120.374 119.950 -0.031 0.000 2.532 102 F HA 0.239 4.766 4.527 0.000 0.000 0.321 102 F C 0.996 176.804 175.800 0.013 0.000 1.089 102 F CA -0.798 57.199 58.000 -0.005 0.000 0.926 102 F CB 1.600 40.594 39.000 -0.009 0.000 1.168 102 F HN 0.138 nan 8.300 nan 0.000 0.459 103 S N 2.367 118.225 115.700 0.264 0.000 2.634 103 S HA 0.431 4.902 4.470 0.000 0.000 0.261 103 S C -0.044 174.654 174.600 0.164 0.000 1.271 103 S CA -1.007 57.299 58.200 0.176 0.000 0.985 103 S CB 0.676 63.982 63.200 0.177 0.000 0.968 103 S HN 0.392 nan 8.310 nan 0.000 0.568 104 K N 1.300 121.767 120.400 0.111 0.000 2.336 104 K HA 0.268 4.589 4.320 0.000 0.000 0.262 104 K C -2.527 174.125 176.600 0.088 0.000 0.992 104 K CA -1.684 54.644 56.287 0.070 0.000 0.927 104 K CB -0.608 31.922 32.500 0.049 0.000 0.956 104 K HN 0.461 nan 8.250 nan 0.000 0.495 105 P HA -0.068 nan 4.420 nan 0.000 0.264 105 P C 0.106 177.440 177.300 0.056 0.000 1.183 105 P CA 0.334 63.404 63.100 -0.051 0.000 0.763 105 P CB 0.067 31.690 31.700 -0.128 0.000 0.807 106 F N 1.587 121.593 119.950 0.093 0.000 2.704 106 F HA 0.525 5.052 4.527 0.000 0.000 0.304 106 F C 0.295 176.178 175.800 0.138 0.000 1.094 106 F CA -0.278 57.800 58.000 0.130 0.000 1.275 106 F CB 0.178 39.292 39.000 0.191 0.000 1.073 106 F HN 0.121 nan 8.300 nan 0.000 0.586 107 M N 0.693 120.159 119.600 -0.224 0.000 2.365 107 M HA 0.508 4.988 4.480 0.000 0.000 0.287 107 M C -1.676 174.397 176.300 -0.379 0.000 1.154 107 M CA -0.300 54.877 55.300 -0.205 0.000 0.941 107 M CB 2.105 34.619 32.600 -0.143 0.000 1.704 107 M HN -0.110 nan 8.290 nan 0.000 0.479 108 S N 5.396 120.920 115.700 -0.293 0.000 2.475 108 S HA 0.886 5.356 4.470 0.000 0.000 0.298 108 S C -0.948 173.442 174.600 -0.349 0.000 1.119 108 S CA -0.797 57.217 58.200 -0.310 0.000 1.085 108 S CB 1.375 64.458 63.200 -0.194 0.000 1.028 108 S HN 0.587 nan 8.310 nan 0.000 0.489 109 L N -0.186 120.799 121.223 -0.396 0.000 2.828 109 L HA 1.046 5.387 4.340 0.000 0.000 0.264 109 L C -0.408 176.279 176.870 -0.304 0.000 1.106 109 L CA -0.812 53.817 54.840 -0.350 0.000 0.955 109 L CB 0.902 42.680 42.059 -0.468 0.000 1.558 109 L HN 0.776 nan 8.230 nan 0.000 0.386 110 G N -0.230 108.414 108.800 -0.259 0.000 2.673 110 G HA2 0.581 4.541 3.960 0.000 0.000 0.292 110 G HA3 0.581 4.541 3.960 0.000 0.000 0.292 110 G C -1.246 173.496 174.900 -0.264 0.000 1.450 110 G CA -0.819 44.120 45.100 -0.268 0.000 0.837 110 G HN 0.638 nan 8.290 nan 0.000 0.505 111 I N 1.473 121.822 120.570 -0.369 0.000 2.752 111 I HA 0.319 4.489 4.170 0.000 0.000 0.287 111 I C 0.932 176.912 176.117 -0.227 0.000 1.188 111 I CA 0.492 61.579 61.300 -0.354 0.000 1.427 111 I CB 1.056 38.688 38.000 -0.614 0.000 1.365 111 I HN 0.631 nan 8.210 nan 0.000 0.585 112 S N 5.992 121.608 115.700 -0.140 0.000 2.685 112 S HA 0.698 5.168 4.470 0.000 0.000 0.282 112 S C -0.819 173.753 174.600 -0.046 0.000 1.159 112 S CA -0.995 57.162 58.200 -0.073 0.000 0.833 112 S CB 1.730 64.907 63.200 -0.038 0.000 1.151 112 S HN 0.399 nan 8.310 nan 0.000 0.485 113 I N 1.535 122.095 120.570 -0.018 0.000 2.378 113 I HA 0.418 4.588 4.170 0.000 0.000 0.291 113 I C -0.347 175.782 176.117 0.020 0.000 0.992 113 I CA -0.505 60.787 61.300 -0.013 0.000 1.154 113 I CB 1.709 39.695 38.000 -0.024 0.000 1.315 113 I HN 0.640 nan 8.210 nan 0.000 0.448 114 M N 8.495 128.124 119.600 0.049 0.000 2.268 114 M HA 0.660 5.141 4.480 0.000 0.000 0.344 114 M C -1.150 175.200 176.300 0.083 0.000 1.106 114 M CA -0.504 54.853 55.300 0.096 0.000 1.010 114 M CB 1.570 34.279 32.600 0.182 0.000 1.649 114 M HN 0.645 nan 8.290 nan 0.000 0.443 115 I N 0.870 121.482 120.570 0.070 0.000 3.042 115 I HA 0.641 4.811 4.170 0.000 0.000 0.310 115 I C -1.281 174.876 176.117 0.067 0.000 1.117 115 I CA -1.222 60.113 61.300 0.059 0.000 1.003 115 I CB 1.963 39.982 38.000 0.031 0.000 1.228 115 I HN 0.612 nan 8.210 nan 0.000 0.443 116 K N 3.101 123.541 120.400 0.068 0.000 2.322 116 K HA 0.273 4.593 4.320 0.000 0.000 0.283 116 K C -0.474 176.153 176.600 0.045 0.000 1.042 116 K CA -0.065 56.259 56.287 0.061 0.000 0.958 116 K CB 0.726 33.265 32.500 0.065 0.000 0.984 116 K HN 0.575 nan 8.250 nan 0.000 0.473 117 K N 2.584 123.007 120.400 0.038 0.000 2.530 117 K HA -0.017 4.303 4.320 0.000 0.000 0.280 117 K C 0.800 177.416 176.600 0.027 0.000 1.004 117 K CA 1.443 57.748 56.287 0.030 0.000 1.071 117 K CB 0.040 32.556 32.500 0.027 0.000 0.876 117 K HN 0.945 nan 8.250 nan 0.000 0.487 118 G N 2.120 110.934 108.800 0.023 0.000 2.213 118 G HA2 -0.252 3.709 3.960 0.000 0.000 0.236 118 G HA3 -0.252 3.709 3.960 0.000 0.000 0.236 118 G C 0.226 175.137 174.900 0.018 0.000 0.991 118 G CA 0.062 45.174 45.100 0.019 0.000 0.629 118 G HN 0.589 nan 8.290 nan 0.000 0.517 119 T N 3.163 117.729 114.554 0.021 0.000 2.867 119 T HA 0.411 4.761 4.350 0.000 0.000 0.297 119 T C -1.682 173.023 174.700 0.009 0.000 0.989 119 T CA 0.152 62.263 62.100 0.019 0.000 1.159 119 T CB 1.280 70.162 68.868 0.023 0.000 0.928 119 T HN 0.073 nan 8.240 nan 0.000 0.538 120 P HA 0.203 nan 4.420 nan 0.000 0.246 120 P C -0.746 176.547 177.300 -0.012 0.000 1.675 120 P CA 0.192 63.291 63.100 -0.002 0.000 0.908 120 P CB -0.248 31.451 31.700 -0.001 0.000 1.890 121 I N 0.481 121.043 120.570 -0.014 0.000 2.533 121 I HA 0.216 4.386 4.170 0.000 0.000 0.290 121 I C 0.917 177.022 176.117 -0.020 0.000 1.056 121 I CA -0.446 60.837 61.300 -0.029 0.000 1.057 121 I CB 2.328 40.301 38.000 -0.046 0.000 1.240 121 I HN 0.016 nan 8.210 nan 0.000 0.423 122 E N 2.547 122.734 120.200 -0.022 0.000 2.541 122 E HA 0.136 4.486 4.350 0.000 0.000 0.219 122 E C -0.094 176.500 176.600 -0.009 0.000 0.922 122 E CA 0.109 56.502 56.400 -0.011 0.000 1.095 122 E CB 1.174 30.870 29.700 -0.007 0.000 1.112 122 E HN 0.727 nan 8.360 nan 0.000 0.516 123 S N -1.614 114.074 115.700 -0.019 0.000 2.611 123 S HA 0.552 5.022 4.470 0.000 0.000 0.268 123 S C 0.647 175.236 174.600 -0.017 0.000 1.156 123 S CA -0.319 57.878 58.200 -0.004 0.000 0.817 123 S CB 1.172 64.376 63.200 0.007 0.000 1.122 123 S HN -0.037 nan 8.310 nan 0.000 0.466 124 A N 0.739 123.583 122.820 0.039 0.000 1.908 124 A HA -0.075 4.245 4.320 0.000 0.000 0.218 124 A C 1.950 179.541 177.584 0.012 0.000 1.181 124 A CA 2.038 54.114 52.037 0.066 0.000 0.627 124 A CB -1.263 17.926 19.000 0.314 0.000 0.818 124 A HN 0.988 nan 8.150 nan 0.000 0.445 125 E N -0.149 120.061 120.200 0.017 0.000 2.085 125 E HA -0.257 4.094 4.350 0.000 0.000 0.194 125 E C 1.232 177.807 176.600 -0.042 0.000 0.994 125 E CA 1.453 57.845 56.400 -0.013 0.000 0.801 125 E CB -0.158 29.530 29.700 -0.020 0.000 0.743 125 E HN 0.554 nan 8.360 nan 0.000 0.453 126 D N 0.575 120.944 120.400 -0.053 0.000 2.117 126 D HA -0.170 4.470 4.640 0.000 0.000 0.197 126 D C 2.138 178.371 176.300 -0.111 0.000 0.987 126 D CA 0.890 54.851 54.000 -0.066 0.000 0.829 126 D CB -0.259 40.507 40.800 -0.057 0.000 0.961 126 D HN 0.284 nan 8.370 nan 0.000 0.460 127 L N 1.048 122.152 121.223 -0.198 0.000 2.017 127 L HA -0.171 4.169 4.340 0.000 0.000 0.208 127 L C 2.531 179.234 176.870 -0.277 0.000 1.073 127 L CA 1.445 56.058 54.840 -0.379 0.000 0.745 127 L CB -0.563 40.997 42.059 -0.831 0.000 0.894 127 L HN 0.076 nan 8.230 nan 0.000 0.432 128 S N -0.732 114.865 115.700 -0.171 0.000 2.469 128 S HA -0.159 4.311 4.470 0.000 0.000 0.238 128 S C 1.657 176.251 174.600 -0.010 0.000 0.998 128 S CA 0.824 59.018 58.200 -0.011 0.000 0.957 128 S CB -0.248 62.982 63.200 0.049 0.000 0.764 128 S HN 0.408 nan 8.310 nan 0.000 0.514 129 K N 0.638 121.015 120.400 -0.038 0.000 2.358 129 K HA 0.171 4.492 4.320 0.000 0.000 0.197 129 K C 0.191 176.769 176.600 -0.036 0.000 1.025 129 K CA -0.043 56.227 56.287 -0.029 0.000 1.104 129 K CB 0.345 32.829 32.500 -0.026 0.000 0.855 129 K HN 0.674 nan 8.250 nan 0.000 0.531 130 Q N -1.479 118.290 119.800 -0.051 0.000 2.544 130 Q HA 0.281 4.621 4.340 0.000 0.000 0.291 130 Q C 0.327 176.278 176.000 -0.081 0.000 1.068 130 Q CA -0.840 54.932 55.803 -0.051 0.000 0.785 130 Q CB 1.225 29.939 28.738 -0.041 0.000 1.481 130 Q HN -0.031 nan 8.270 nan 0.000 0.430 131 T N -4.271 110.240 114.554 -0.072 0.000 2.969 131 T HA 0.147 4.497 4.350 0.000 0.000 0.258 131 T C 1.089 175.762 174.700 -0.046 0.000 0.962 131 T CA 0.478 62.517 62.100 -0.102 0.000 0.903 131 T CB 0.054 68.879 68.868 -0.071 0.000 1.177 131 T HN 0.528 nan 8.240 nan 0.000 0.511 132 E N 1.867 122.056 120.200 -0.018 0.000 2.118 132 E HA 0.049 4.399 4.350 0.000 0.000 0.195 132 E C 0.201 176.818 176.600 0.029 0.000 0.992 132 E CA 0.851 57.255 56.400 0.007 0.000 0.804 132 E CB -0.365 29.339 29.700 0.006 0.000 0.741 132 E HN 0.708 nan 8.360 nan 0.000 0.458 133 I N 1.181 121.770 120.570 0.032 0.000 2.330 133 I HA 0.366 4.536 4.170 0.000 0.000 0.289 133 I C -0.078 176.117 176.117 0.129 0.000 1.001 133 I CA -0.888 60.457 61.300 0.075 0.000 1.193 133 I CB 1.450 39.483 38.000 0.055 0.000 1.345 133 I HN 0.041 nan 8.210 nan 0.000 0.461 134 A N 6.955 129.874 122.820 0.165 0.000 2.304 134 A HA 0.703 5.024 4.320 0.000 0.000 0.271 134 A C -0.977 176.698 177.584 0.153 0.000 1.091 134 A CA -0.009 52.148 52.037 0.200 0.000 0.812 134 A CB 0.433 19.606 19.000 0.288 0.000 1.056 134 A HN 0.701 nan 8.150 nan 0.000 0.489 135 Y N -1.856 118.469 120.300 0.041 0.000 2.519 135 Y HA 0.735 5.285 4.550 0.000 0.000 0.336 135 Y C 0.012 175.846 175.900 -0.110 0.000 1.089 135 Y CA -0.573 57.363 58.100 -0.275 0.000 1.025 135 Y CB 0.714 39.057 38.460 -0.196 0.000 1.318 135 Y HN 1.031 nan 8.280 nan 0.000 0.452 136 G N 0.223 109.008 108.800 -0.026 0.000 2.870 136 G HA2 0.712 4.672 3.960 0.000 0.000 0.299 136 G HA3 0.712 4.672 3.960 0.000 0.000 0.299 136 G C -1.158 173.871 174.900 0.214 0.000 1.324 136 G CA -0.436 44.681 45.100 0.029 0.000 0.808 136 G HN 1.207 nan 8.290 nan 0.000 0.535 137 T N -2.824 111.965 114.554 0.392 0.000 2.778 137 T HA 0.644 4.994 4.350 0.000 0.000 0.293 137 T C -0.958 174.108 174.700 0.610 0.000 1.144 137 T CA -0.616 61.719 62.100 0.393 0.000 1.010 137 T CB 1.444 70.550 68.868 0.396 0.000 1.325 137 T HN 1.000 nan 8.240 nan 0.000 0.515 138 L N 1.227 122.710 121.223 0.434 0.000 2.417 138 L HA 0.560 4.900 4.340 0.000 0.000 0.268 138 L C -0.439 176.599 176.870 0.279 0.000 1.158 138 L CA 0.132 55.211 54.840 0.399 0.000 0.819 138 L CB 0.222 42.468 42.059 0.311 0.000 1.112 138 L HN 0.671 nan 8.230 nan 0.000 0.458 139 D N 1.750 122.282 120.400 0.219 0.000 2.264 139 D HA 0.325 4.965 4.640 0.000 0.000 0.249 139 D C 0.271 176.635 176.300 0.107 0.000 1.070 139 D CA 0.531 54.586 54.000 0.092 0.000 0.912 139 D CB 1.305 42.148 40.800 0.072 0.000 1.193 139 D HN 0.686 nan 8.370 nan 0.000 0.427 140 S N -0.214 115.522 115.700 0.059 0.000 3.635 140 S HA -0.093 4.377 4.470 0.000 0.000 0.328 140 S C 0.432 175.119 174.600 0.145 0.000 1.135 140 S CA 0.710 58.965 58.200 0.093 0.000 0.942 140 S CB -1.384 61.884 63.200 0.112 0.000 0.930 140 S HN 0.718 nan 8.310 nan 0.000 0.512 141 G N 0.613 109.478 108.800 0.110 0.000 2.788 141 G HA2 0.643 4.603 3.960 0.000 0.000 0.293 141 G HA3 0.643 4.603 3.960 0.000 0.000 0.293 141 G C 0.649 175.575 174.900 0.044 0.000 1.305 141 G CA 0.054 45.200 45.100 0.077 0.000 1.005 141 G HN 0.664 nan 8.290 nan 0.000 0.496 142 S N -1.287 114.410 115.700 -0.005 0.000 2.428 142 S HA -0.086 4.384 4.470 0.000 0.000 0.230 142 S C 1.987 176.584 174.600 -0.006 0.000 1.014 142 S CA 1.891 60.088 58.200 -0.006 0.000 0.957 142 S CB -0.343 62.831 63.200 -0.043 0.000 0.784 142 S HN 0.433 nan 8.310 nan 0.000 0.499 143 T N 2.192 116.740 114.554 -0.010 0.000 2.777 143 T HA 0.006 4.356 4.350 0.000 0.000 0.266 143 T C 1.736 176.569 174.700 0.221 0.000 1.040 143 T CA 1.472 63.595 62.100 0.037 0.000 1.141 143 T CB -0.275 68.614 68.868 0.035 0.000 0.868 143 T HN 0.524 nan 8.240 nan 0.000 0.444 144 K N 0.769 121.292 120.400 0.205 0.000 2.097 144 K HA -0.174 4.146 4.320 0.000 0.000 0.206 144 K C 2.313 178.920 176.600 0.012 0.000 1.049 144 K CA 1.498 57.925 56.287 0.234 0.000 0.933 144 K CB -0.038 32.536 32.500 0.125 0.000 0.717 144 K HN 0.161 nan 8.250 nan 0.000 0.442 145 E N 0.151 120.334 120.200 -0.028 0.000 2.106 145 E HA -0.188 4.163 4.350 0.000 0.000 0.192 145 E C 1.623 178.123 176.600 -0.166 0.000 0.984 145 E CA 1.115 57.440 56.400 -0.125 0.000 0.806 145 E CB -0.354 29.316 29.700 -0.050 0.000 0.750 145 E HN 0.363 nan 8.360 nan 0.000 0.458 146 F N -0.202 119.597 119.950 -0.250 0.000 2.069 146 F HA -0.185 4.343 4.527 0.000 0.000 0.298 146 F C 1.634 177.168 175.800 -0.443 0.000 1.113 146 F CA 1.675 59.449 58.000 -0.377 0.000 1.214 146 F CB -0.419 38.267 39.000 -0.523 0.000 0.978 146 F HN 0.058 nan 8.300 nan 0.000 0.474 147 F N 0.462 120.313 119.950 -0.165 0.000 2.259 147 F HA -0.016 4.512 4.527 0.001 0.000 0.298 147 F C 2.636 177.988 175.800 -0.747 0.000 1.088 147 F CA 1.463 59.324 58.000 -0.231 0.000 1.358 147 F CB -0.825 38.307 39.000 0.220 0.000 1.040 147 F HN -0.093 nan 8.300 nan 0.000 0.505 148 R N 0.256 120.124 120.500 -1.053 0.000 2.148 148 R HA -0.088 4.252 4.340 0.000 0.000 0.227 148 R C 1.694 177.562 176.300 -0.720 0.000 1.103 148 R CA 1.063 56.222 56.100 -1.567 0.000 0.983 148 R CB 0.090 29.726 30.300 -1.106 0.000 0.874 148 R HN 0.043 nan 8.270 nan 0.000 0.451 149 R N -0.301 119.899 120.500 -0.500 0.000 2.307 149 R HA 0.145 4.485 4.340 0.000 0.000 0.200 149 R C 0.609 176.729 176.300 -0.301 0.000 0.893 149 R CA 0.086 55.991 56.100 -0.325 0.000 1.042 149 R CB -0.019 30.124 30.300 -0.262 0.000 1.059 149 R HN -0.006 nan 8.270 nan 0.000 0.530 150 S N 1.410 116.864 115.700 -0.410 0.000 2.552 150 S HA 0.020 4.490 4.470 0.000 0.000 0.289 150 S C 0.722 175.262 174.600 -0.100 0.000 1.304 150 S CA 0.235 58.238 58.200 -0.329 0.000 1.063 150 S CB 0.573 63.535 63.200 -0.396 0.000 0.848 150 S HN 0.165 nan 8.310 nan 0.000 0.499 151 K N 3.522 123.883 120.400 -0.066 0.000 2.358 151 K HA 0.288 4.608 4.320 0.000 0.000 0.200 151 K C -0.205 176.391 176.600 -0.007 0.000 1.030 151 K CA -0.272 56.004 56.287 -0.019 0.000 1.097 151 K CB 0.329 32.812 32.500 -0.030 0.000 0.862 151 K HN 0.511 nan 8.250 nan 0.000 0.534 152 I N 1.793 122.360 120.570 -0.006 0.000 2.556 152 I HA -0.007 4.163 4.170 0.000 0.000 0.284 152 I C 1.763 177.835 176.117 -0.075 0.000 1.114 152 I CA 0.211 61.460 61.300 -0.084 0.000 1.418 152 I CB 0.524 38.391 38.000 -0.222 0.000 1.394 152 I HN 0.152 nan 8.210 nan 0.000 0.552 153 A N 7.142 129.910 122.820 -0.086 0.000 1.882 153 A HA -0.204 4.117 4.320 0.000 0.000 0.220 153 A C 2.230 179.803 177.584 -0.020 0.000 1.253 153 A CA 2.541 54.553 52.037 -0.041 0.000 0.664 153 A CB -0.906 18.061 19.000 -0.054 0.000 0.838 153 A HN 0.601 nan 8.150 nan 0.000 0.460 154 V N -0.978 118.862 119.914 -0.125 0.000 2.255 154 V HA -0.259 3.862 4.120 0.000 0.000 0.247 154 V C 2.415 178.626 176.094 0.195 0.000 1.051 154 V CA 2.292 64.562 62.300 -0.050 0.000 1.018 154 V CB -1.099 30.610 31.823 -0.190 0.000 0.641 154 V HN 0.547 nan 8.190 nan 0.000 0.445 155 F N 0.490 120.571 119.950 0.218 0.000 2.134 155 F HA -0.130 4.397 4.527 0.000 0.000 0.299 155 F C 2.453 178.481 175.800 0.380 0.000 1.097 155 F CA 1.222 59.446 58.000 0.374 0.000 1.264 155 F CB -1.199 37.923 39.000 0.204 0.000 1.001 155 F HN 0.280 nan 8.300 nan 0.000 0.479 156 D N 0.738 121.373 120.400 0.391 0.000 2.117 156 D HA -0.217 4.424 4.640 0.000 0.000 0.197 156 D C 2.207 178.713 176.300 0.344 0.000 0.987 156 D CA 1.248 55.446 54.000 0.331 0.000 0.829 156 D CB -0.072 40.841 40.800 0.188 0.000 0.961 156 D HN 0.289 nan 8.370 nan 0.000 0.460 157 K N -0.239 120.320 120.400 0.265 0.000 2.057 157 K HA -0.130 4.191 4.320 0.000 0.000 0.207 157 K C 2.485 179.261 176.600 0.292 0.000 1.049 157 K CA 1.073 57.493 56.287 0.223 0.000 0.931 157 K CB -0.021 32.572 32.500 0.154 0.000 0.714 157 K HN 0.167 nan 8.250 nan 0.000 0.440 158 M N -0.436 119.394 119.600 0.383 0.000 2.117 158 M HA -0.198 4.282 4.480 0.000 0.000 0.262 158 M C 2.122 178.658 176.300 0.394 0.000 1.065 158 M CA 1.512 57.084 55.300 0.454 0.000 1.114 158 M CB -0.521 32.349 32.600 0.449 0.000 1.361 158 M HN 0.435 nan 8.290 nan 0.000 0.408 159 W N 1.533 122.980 121.300 0.244 0.000 2.358 159 W HA -0.194 4.467 4.660 0.000 0.000 0.303 159 W C 1.676 178.273 176.519 0.130 0.000 1.208 159 W CA 1.798 59.257 57.345 0.189 0.000 1.274 159 W CB -0.381 29.236 29.460 0.260 0.000 1.138 159 W HN 0.176 nan 8.180 nan 0.000 0.515 160 T N 0.513 115.105 114.554 0.064 0.000 2.699 160 T HA -0.327 4.023 4.350 0.000 0.000 0.268 160 T C 1.314 175.926 174.700 -0.148 0.000 1.036 160 T CA 2.148 64.198 62.100 -0.083 0.000 1.147 160 T CB -0.880 68.031 68.868 0.072 0.000 0.862 160 T HN 0.407 nan 8.240 nan 0.000 0.446 161 Y N 1.551 121.762 120.300 -0.149 0.000 2.153 161 Y HA -0.009 4.541 4.550 0.000 0.000 0.289 161 Y C 2.277 177.972 175.900 -0.342 0.000 1.127 161 Y CA 1.142 59.119 58.100 -0.205 0.000 1.131 161 Y CB -0.535 37.827 38.460 -0.163 0.000 0.995 161 Y HN 0.090 nan 8.280 nan 0.000 0.505 162 M N 0.858 119.962 119.600 -0.827 0.000 2.080 162 M HA -0.222 4.258 4.480 0.000 0.000 0.260 162 M C 2.325 178.144 176.300 -0.802 0.000 1.068 162 M CA 2.428 57.126 55.300 -1.003 0.000 1.109 162 M CB -0.578 31.681 32.600 -0.568 0.000 1.342 162 M HN 0.374 nan 8.290 nan 0.000 0.405 163 R N -0.291 119.731 120.500 -0.796 0.000 2.200 163 R HA -0.046 4.294 4.340 0.000 0.000 0.234 163 R C 1.209 177.286 176.300 -0.371 0.000 1.127 163 R CA 1.790 57.496 56.100 -0.657 0.000 0.989 163 R CB -0.395 29.224 30.300 -1.134 0.000 0.869 163 R HN 0.157 nan 8.270 nan 0.000 0.459 164 S N -0.148 115.304 115.700 -0.414 0.000 2.578 164 S HA 0.357 4.828 4.470 0.000 0.000 0.228 164 S C 0.378 174.796 174.600 -0.304 0.000 1.022 164 S CA -0.123 57.910 58.200 -0.277 0.000 0.967 164 S CB 1.033 64.111 63.200 -0.203 0.000 0.914 164 S HN 0.525 nan 8.310 nan 0.000 0.515 165 A N 2.401 124.910 122.820 -0.518 0.000 2.561 165 A HA 0.292 4.613 4.320 0.000 0.000 0.234 165 A C 0.164 177.580 177.584 -0.280 0.000 1.055 165 A CA 0.544 52.271 52.037 -0.518 0.000 0.756 165 A CB 0.170 18.604 19.000 -0.942 0.000 0.986 165 A HN 0.198 nan 8.150 nan 0.000 0.505 166 E N 1.940 122.040 120.200 -0.166 0.000 2.263 166 E HA 0.462 4.812 4.350 0.000 0.000 0.268 166 E C -2.428 174.134 176.600 -0.064 0.000 0.884 166 E CA -1.347 54.993 56.400 -0.100 0.000 0.766 166 E CB 1.032 30.691 29.700 -0.069 0.000 1.196 166 E HN 0.602 nan 8.360 nan 0.000 0.416 167 P HA 0.108 nan 4.420 nan 0.000 0.273 167 P C -0.181 177.058 177.300 -0.102 0.000 1.250 167 P CA -0.446 62.614 63.100 -0.067 0.000 0.793 167 P CB 0.523 32.191 31.700 -0.054 0.000 1.011 168 S N -0.073 115.578 115.700 -0.082 0.000 2.593 168 S HA 0.003 4.473 4.470 0.000 0.000 0.300 168 S C 1.009 175.519 174.600 -0.149 0.000 1.267 168 S CA -0.193 57.950 58.200 -0.095 0.000 1.065 168 S CB -0.154 63.064 63.200 0.029 0.000 0.807 168 S HN 0.326 nan 8.310 nan 0.000 0.499 169 V N 3.456 123.172 119.914 -0.330 0.000 3.647 169 V HA 0.439 4.559 4.120 0.000 0.000 0.279 169 V C 0.133 176.126 176.094 -0.167 0.000 1.314 169 V CA -0.219 61.940 62.300 -0.236 0.000 1.125 169 V CB -1.108 30.497 31.823 -0.363 0.000 0.907 169 V HN 0.608 nan 8.190 nan 0.000 0.434 170 F N 1.701 121.703 119.950 0.087 0.000 2.371 170 F HA 0.709 5.236 4.527 0.000 0.000 0.329 170 F C 0.317 176.186 175.800 0.116 0.000 1.107 170 F CA -0.863 57.222 58.000 0.141 0.000 1.137 170 F CB 1.612 40.674 39.000 0.104 0.000 1.214 170 F HN 0.039 nan 8.300 nan 0.000 0.536 171 V N 0.527 120.666 119.914 0.374 0.000 3.001 171 V HA 0.583 4.703 4.120 0.000 0.000 0.314 171 V C 0.557 176.770 176.094 0.199 0.000 1.099 171 V CA -1.072 61.351 62.300 0.206 0.000 0.989 171 V CB 1.953 33.844 31.823 0.113 0.000 1.040 171 V HN 0.831 nan 8.190 nan 0.000 0.434 172 R N 0.954 121.530 120.500 0.126 0.000 2.153 172 R HA 0.149 4.489 4.340 0.000 0.000 0.218 172 R C 0.740 177.119 176.300 0.131 0.000 1.072 172 R CA 1.440 57.609 56.100 0.115 0.000 0.990 172 R CB 0.102 30.446 30.300 0.073 0.000 0.889 172 R HN 1.042 nan 8.270 nan 0.000 0.452 173 T N -4.999 109.629 114.554 0.123 0.000 2.896 173 T HA 0.224 4.574 4.350 0.000 0.000 0.297 173 T C 0.651 175.443 174.700 0.154 0.000 1.108 173 T CA -0.771 61.414 62.100 0.142 0.000 1.004 173 T CB 1.863 70.784 68.868 0.088 0.000 1.159 173 T HN -0.113 nan 8.240 nan 0.000 0.499 174 T N 1.349 116.033 114.554 0.216 0.000 2.720 174 T HA -0.070 4.280 4.350 0.000 0.000 0.268 174 T C 2.377 177.131 174.700 0.091 0.000 1.037 174 T CA 1.792 64.039 62.100 0.246 0.000 1.144 174 T CB -0.815 68.227 68.868 0.290 0.000 0.864 174 T HN 0.861 nan 8.240 nan 0.000 0.444 175 A N 1.307 124.172 122.820 0.076 0.000 1.908 175 A HA -0.177 4.144 4.320 0.000 0.000 0.218 175 A C 2.215 179.779 177.584 -0.033 0.000 1.181 175 A CA 1.956 54.012 52.037 0.032 0.000 0.627 175 A CB -0.629 18.394 19.000 0.039 0.000 0.818 175 A HN 0.616 nan 8.150 nan 0.000 0.445 176 E N -0.651 119.522 120.200 -0.045 0.000 2.110 176 E HA -0.126 4.224 4.350 0.000 0.000 0.193 176 E C 2.049 178.527 176.600 -0.204 0.000 0.988 176 E CA 0.992 57.340 56.400 -0.088 0.000 0.804 176 E CB -0.363 29.309 29.700 -0.048 0.000 0.745 176 E HN 0.544 nan 8.360 nan 0.000 0.458 177 G N 0.354 108.924 108.800 -0.383 0.000 2.402 177 G HA2 -0.197 3.764 3.960 0.000 0.000 0.216 177 G HA3 -0.197 3.764 3.960 0.000 0.000 0.216 177 G C 1.637 176.229 174.900 -0.514 0.000 1.162 177 G CA 0.811 45.386 45.100 -0.875 0.000 0.777 177 G HN 0.208 nan 8.290 nan 0.000 0.539 178 V N 1.620 121.364 119.914 -0.282 0.000 2.295 178 V HA -0.113 4.008 4.120 0.000 0.000 0.246 178 V C 3.325 179.408 176.094 -0.018 0.000 1.049 178 V CA 1.975 64.251 62.300 -0.040 0.000 1.024 178 V CB -0.891 30.957 31.823 0.041 0.000 0.648 178 V HN 0.454 nan 8.190 nan 0.000 0.447 179 A N 0.003 122.794 122.820 -0.047 0.000 1.933 179 A HA -0.260 4.061 4.320 0.000 0.000 0.218 179 A C 2.408 179.966 177.584 -0.045 0.000 1.175 179 A CA 2.073 54.090 52.037 -0.033 0.000 0.628 179 A CB -0.573 18.403 19.000 -0.040 0.000 0.814 179 A HN 0.493 nan 8.150 nan 0.000 0.444 180 R N -0.474 119.967 120.500 -0.098 0.000 2.096 180 R HA -0.079 4.262 4.340 0.000 0.000 0.235 180 R C 1.878 178.184 176.300 0.009 0.000 1.127 180 R CA 1.622 57.631 56.100 -0.152 0.000 0.968 180 R CB -0.336 29.717 30.300 -0.412 0.000 0.861 180 R HN 0.311 nan 8.270 nan 0.000 0.440 181 V N 0.829 120.836 119.914 0.155 0.000 2.307 181 V HA -0.210 3.911 4.120 0.000 0.000 0.245 181 V C 2.321 178.491 176.094 0.127 0.000 1.045 181 V CA 1.913 64.361 62.300 0.247 0.000 1.024 181 V CB -0.484 31.477 31.823 0.230 0.000 0.651 181 V HN 0.366 nan 8.190 nan 0.000 0.449 182 R N 0.723 121.268 120.500 0.076 0.000 2.120 182 R HA -0.166 4.175 4.340 0.000 0.000 0.234 182 R C 2.116 178.437 176.300 0.035 0.000 1.123 182 R CA 1.614 57.743 56.100 0.049 0.000 0.975 182 R CB -0.187 30.133 30.300 0.033 0.000 0.866 182 R HN 0.687 nan 8.270 nan 0.000 0.446 183 K N -1.209 119.205 120.400 0.023 0.000 2.358 183 K HA 0.216 4.536 4.320 0.000 0.000 0.197 183 K C 0.865 177.474 176.600 0.016 0.000 1.025 183 K CA 0.331 56.624 56.287 0.010 0.000 1.104 183 K CB 0.781 33.275 32.500 -0.011 0.000 0.855 183 K HN -0.199 nan 8.250 nan 0.000 0.531 184 S N 1.659 117.382 115.700 0.039 0.000 2.634 184 S HA 0.129 4.599 4.470 0.000 0.000 0.221 184 S C -0.462 174.177 174.600 0.064 0.000 0.952 184 S CA -0.357 57.876 58.200 0.054 0.000 0.930 184 S CB -0.244 63.017 63.200 0.102 0.000 0.780 184 S HN 0.353 nan 8.310 nan 0.000 0.498 185 K N 0.622 121.052 120.400 0.051 0.000 3.012 185 K HA -0.238 4.083 4.320 0.000 0.000 0.259 185 K C 0.848 177.481 176.600 0.054 0.000 0.989 185 K CA 0.322 56.636 56.287 0.045 0.000 0.728 185 K CB -2.173 30.347 32.500 0.033 0.000 1.260 185 K HN 0.605 nan 8.250 nan 0.000 0.480 186 G N -0.199 108.644 108.800 0.072 0.000 2.159 186 G HA2 -0.316 3.644 3.960 0.000 0.000 0.256 186 G HA3 -0.316 3.644 3.960 0.000 0.000 0.256 186 G C 0.554 175.505 174.900 0.084 0.000 0.977 186 G CA 0.509 45.652 45.100 0.072 0.000 0.652 186 G HN 0.232 nan 8.290 nan 0.000 0.531 187 K N -0.841 119.624 120.400 0.108 0.000 2.374 187 K HA 0.289 4.609 4.320 0.000 0.000 0.196 187 K C -0.103 176.620 176.600 0.206 0.000 1.023 187 K CA -0.141 56.219 56.287 0.121 0.000 1.103 187 K CB 0.360 32.918 32.500 0.097 0.000 0.848 187 K HN 0.577 nan 8.250 nan 0.000 0.528 188 Y N 0.170 120.513 120.300 0.071 0.000 2.421 188 Y HA 0.497 5.047 4.550 0.001 0.000 0.339 188 Y C -1.476 174.502 175.900 0.129 0.000 0.996 188 Y CA -1.358 56.802 58.100 0.101 0.000 1.046 188 Y CB 1.631 40.134 38.460 0.072 0.000 1.226 188 Y HN -0.029 nan 8.280 nan 0.000 0.445 189 A N 5.031 127.598 122.820 -0.423 0.000 2.350 189 A HA 0.646 4.967 4.320 0.000 0.000 0.324 189 A C -2.431 174.907 177.584 -0.409 0.000 1.118 189 A CA -0.569 51.323 52.037 -0.242 0.000 0.783 189 A CB 0.845 19.777 19.000 -0.113 0.000 1.236 189 A HN 0.697 nan 8.150 nan 0.000 0.457 190 Y N 1.906 122.067 120.300 -0.231 0.000 2.364 190 Y HA 0.605 5.155 4.550 0.001 0.000 0.340 190 Y C -0.950 174.960 175.900 0.016 0.000 0.975 190 Y CA -1.143 56.906 58.100 -0.086 0.000 1.089 190 Y CB 1.441 39.976 38.460 0.125 0.000 1.192 190 Y HN 0.569 nan 8.280 nan 0.000 0.454 191 L N 8.132 129.102 121.223 -0.421 0.000 2.260 191 L HA 0.533 4.874 4.340 0.000 0.000 0.289 191 L C -0.564 175.964 176.870 -0.570 0.000 1.057 191 L CA -0.388 54.265 54.840 -0.312 0.000 0.811 191 L CB 0.404 42.431 42.059 -0.054 0.000 1.184 191 L HN 0.657 nan 8.230 nan 0.000 0.429 192 L N 0.039 121.060 121.223 -0.336 0.000 2.502 192 L HA 0.640 4.980 4.340 0.000 0.000 0.253 192 L C -0.887 175.926 176.870 -0.095 0.000 1.070 192 L CA -1.105 53.599 54.840 -0.227 0.000 0.871 192 L CB 1.925 43.932 42.059 -0.087 0.000 1.487 192 L HN 0.343 nan 8.230 nan 0.000 0.408 193 E N 0.753 120.927 120.200 -0.043 0.000 2.360 193 E HA 0.096 4.446 4.350 0.000 0.000 0.269 193 E C 0.915 177.531 176.600 0.027 0.000 1.022 193 E CA 0.391 56.766 56.400 -0.041 0.000 0.887 193 E CB 1.475 31.165 29.700 -0.017 0.000 0.990 193 E HN 0.772 nan 8.360 nan 0.000 0.426 194 S N 2.411 118.097 115.700 -0.023 0.000 2.390 194 S HA -0.341 4.129 4.470 0.000 0.000 0.234 194 S C 2.056 176.724 174.600 0.114 0.000 1.063 194 S CA 2.295 60.507 58.200 0.021 0.000 1.108 194 S CB -1.256 61.922 63.200 -0.038 0.000 0.975 194 S HN 0.774 nan 8.310 nan 0.000 0.442 195 T N -0.624 114.005 114.554 0.125 0.000 2.737 195 T HA -0.148 4.202 4.350 0.000 0.000 0.269 195 T C 1.697 176.713 174.700 0.527 0.000 1.040 195 T CA 1.721 63.989 62.100 0.279 0.000 1.142 195 T CB -0.589 68.426 68.868 0.245 0.000 0.861 195 T HN 0.378 nan 8.240 nan 0.000 0.456 196 M N 2.002 121.852 119.600 0.417 0.000 2.156 196 M HA 0.146 4.626 4.480 0.000 0.000 0.264 196 M C 2.034 178.531 176.300 0.329 0.000 1.067 196 M CA 1.262 56.797 55.300 0.392 0.000 1.131 196 M CB -0.931 31.868 32.600 0.331 0.000 1.368 196 M HN 0.181 nan 8.290 nan 0.000 0.416 197 N N 0.564 119.413 118.700 0.249 0.000 2.069 197 N HA -0.191 4.549 4.740 0.000 0.000 0.191 197 N C 1.455 177.079 175.510 0.190 0.000 1.031 197 N CA 2.012 55.178 53.050 0.192 0.000 0.852 197 N CB -0.166 38.401 38.487 0.132 0.000 1.018 197 N HN 0.596 nan 8.380 nan 0.000 0.423 198 E N -1.261 119.077 120.200 0.230 0.000 2.106 198 E HA -0.205 4.145 4.350 0.000 0.000 0.192 198 E C 1.712 178.444 176.600 0.220 0.000 0.984 198 E CA 0.866 57.401 56.400 0.226 0.000 0.806 198 E CB -0.295 29.564 29.700 0.264 0.000 0.750 198 E HN 0.461 nan 8.360 nan 0.000 0.458 199 Y N 1.709 122.111 120.300 0.171 0.000 2.114 199 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 199 Y C 2.038 177.888 175.900 -0.084 0.000 1.143 199 Y CA 1.358 59.402 58.100 -0.093 0.000 1.135 199 Y CB -0.094 38.173 38.460 -0.321 0.000 0.980 199 Y HN -0.049 nan 8.280 nan 0.000 0.499 200 I N 0.899 121.476 120.570 0.011 0.000 2.286 200 I HA -0.279 3.891 4.170 0.000 0.000 0.248 200 I C 2.385 178.452 176.117 -0.083 0.000 1.115 200 I CA 1.833 63.097 61.300 -0.059 0.000 1.392 200 I CB -1.417 36.640 38.000 0.096 0.000 1.065 200 I HN 0.450 nan 8.210 nan 0.000 0.418 201 E N 0.662 120.850 120.200 -0.020 0.000 2.265 201 E HA -0.216 4.135 4.350 0.000 0.000 0.196 201 E C 1.238 177.809 176.600 -0.049 0.000 0.996 201 E CA 0.877 57.274 56.400 -0.005 0.000 0.832 201 E CB 0.247 29.974 29.700 0.044 0.000 0.756 201 E HN 0.420 nan 8.360 nan 0.000 0.491 202 Q N 0.437 120.158 119.800 -0.131 0.000 2.204 202 Q HA 0.157 4.497 4.340 0.000 0.000 0.209 202 Q C -0.426 175.438 176.000 -0.225 0.000 0.861 202 Q CA 0.098 55.812 55.803 -0.148 0.000 0.971 202 Q CB 0.775 29.413 28.738 -0.167 0.000 1.095 202 Q HN 0.055 nan 8.270 nan 0.000 0.486 203 R N 0.645 121.002 120.500 -0.240 0.000 2.637 203 R HA 0.423 4.763 4.340 0.000 0.000 0.291 203 R C 0.104 176.336 176.300 -0.113 0.000 0.963 203 R CA -0.651 55.311 56.100 -0.229 0.000 0.901 203 R CB 1.582 31.686 30.300 -0.326 0.000 1.160 203 R HN -0.015 nan 8.270 nan 0.000 0.457 204 K N 2.603 122.956 120.400 -0.078 0.000 2.380 204 K HA 0.059 4.379 4.320 0.000 0.000 0.267 204 K C -1.410 175.172 176.600 -0.030 0.000 0.990 204 K CA -0.978 55.285 56.287 -0.040 0.000 0.946 204 K CB 0.418 32.903 32.500 -0.026 0.000 0.937 204 K HN 0.324 nan 8.250 nan 0.000 0.491 205 P HA 0.067 nan 4.420 nan 0.000 0.258 205 P C -0.688 176.608 177.300 -0.006 0.000 1.403 205 P CA -0.002 63.094 63.100 -0.007 0.000 0.826 205 P CB -0.513 31.188 31.700 0.001 0.000 1.414 206 c N 1.156 119.747 118.600 -0.015 0.000 4.028 206 c HA -0.122 4.449 4.570 0.000 0.000 0.300 206 c C 1.065 175.159 174.090 0.005 0.000 1.399 206 c CA 0.965 57.289 56.329 -0.009 0.000 2.051 206 c CB -3.145 39.361 42.510 -0.007 0.000 1.318 206 c HN 0.521 nan 8.230 nan 0.000 0.696 207 D N -0.608 119.798 120.400 0.011 0.000 2.440 207 D HA 0.199 4.839 4.640 0.000 0.000 0.216 207 D C 0.525 176.844 176.300 0.032 0.000 1.150 207 D CA 0.745 54.757 54.000 0.021 0.000 0.832 207 D CB 0.097 40.910 40.800 0.021 0.000 0.992 207 D HN 0.711 nan 8.370 nan 0.000 0.502 208 T N -1.958 112.616 114.554 0.034 0.000 2.916 208 T HA 0.748 5.099 4.350 0.000 0.000 0.292 208 T C -0.138 174.590 174.700 0.046 0.000 1.064 208 T CA -0.978 61.151 62.100 0.049 0.000 1.011 208 T CB 2.352 71.260 68.868 0.065 0.000 1.152 208 T HN 0.234 nan 8.240 nan 0.000 0.510 209 M N -0.316 119.316 119.600 0.054 0.000 2.534 209 M HA 0.570 5.050 4.480 0.000 0.000 0.280 209 M C -1.493 174.841 176.300 0.057 0.000 1.217 209 M CA -1.077 54.255 55.300 0.053 0.000 0.893 209 M CB 2.340 34.966 32.600 0.042 0.000 1.730 209 M HN 0.712 nan 8.290 nan 0.000 0.483 210 K N 2.433 122.869 120.400 0.059 0.000 2.234 210 K HA 0.635 4.955 4.320 0.000 0.000 0.282 210 K C -1.110 175.513 176.600 0.038 0.000 1.039 210 K CA -0.554 55.765 56.287 0.054 0.000 0.928 210 K CB 1.112 33.649 32.500 0.063 0.000 1.039 210 K HN 0.701 nan 8.250 nan 0.000 0.470 211 V N 0.524 120.454 119.914 0.027 0.000 2.823 211 V HA 0.870 4.990 4.120 0.000 0.000 0.312 211 V C 0.107 176.208 176.094 0.012 0.000 1.072 211 V CA 0.032 62.342 62.300 0.018 0.000 0.937 211 V CB 0.755 32.584 31.823 0.011 0.000 1.013 211 V HN 1.101 nan 8.190 nan 0.000 0.430 212 G N 2.043 110.850 108.800 0.012 0.000 2.828 212 G HA2 0.358 4.318 3.960 0.000 0.000 0.463 212 G HA3 0.358 4.318 3.960 0.000 0.000 0.463 212 G C 0.163 175.070 174.900 0.012 0.000 1.394 212 G CA -0.031 45.077 45.100 0.013 0.000 0.862 212 G HN 2.084 nan 8.290 nan 0.000 0.540 213 G N -0.579 108.230 108.800 0.014 0.000 2.522 213 G HA2 0.556 4.517 3.960 0.000 0.000 0.304 213 G HA3 0.556 4.517 3.960 0.000 0.000 0.304 213 G C 0.040 174.936 174.900 -0.007 0.000 1.210 213 G CA -0.284 44.819 45.100 0.005 0.000 0.960 213 G HN 0.844 nan 8.290 nan 0.000 0.497 214 N N -0.570 118.110 118.700 -0.032 0.000 2.492 214 N HA 0.082 4.822 4.740 0.000 0.000 0.260 214 N C 1.101 176.569 175.510 -0.071 0.000 1.215 214 N CA -0.510 52.494 53.050 -0.077 0.000 0.923 214 N CB 1.548 39.971 38.487 -0.107 0.000 1.092 214 N HN 0.150 nan 8.380 nan 0.000 0.448 215 L N 0.692 121.826 121.223 -0.148 0.000 2.313 215 L HA 0.018 4.359 4.340 0.000 0.000 0.214 215 L C 0.618 177.384 176.870 -0.173 0.000 1.119 215 L CA 1.212 55.968 54.840 -0.139 0.000 0.809 215 L CB -0.647 41.143 42.059 -0.449 0.000 0.933 215 L HN 0.671 nan 8.230 nan 0.000 0.449 216 D N -4.000 116.234 120.400 -0.277 0.000 2.759 216 D HA 0.398 5.038 4.640 0.000 0.000 0.321 216 D C -0.893 175.288 176.300 -0.198 0.000 1.267 216 D CA -0.712 53.158 54.000 -0.216 0.000 0.933 216 D CB 1.030 41.629 40.800 -0.336 0.000 1.431 216 D HN -0.255 nan 8.370 nan 0.000 0.504 217 S N -0.936 114.667 115.700 -0.162 0.000 2.594 217 S HA 0.723 5.193 4.470 0.000 0.000 0.296 217 S C -0.576 173.915 174.600 -0.181 0.000 1.124 217 S CA -0.916 57.186 58.200 -0.164 0.000 1.011 217 S CB 1.471 64.602 63.200 -0.116 0.000 1.016 217 S HN 0.688 nan 8.310 nan 0.000 0.485 218 K N 0.897 121.158 120.400 -0.232 0.000 2.412 218 K HA 0.841 5.161 4.320 0.000 0.000 0.267 218 K C -0.535 175.871 176.600 -0.323 0.000 0.923 218 K CA -1.253 54.884 56.287 -0.250 0.000 0.747 218 K CB 0.689 33.038 32.500 -0.252 0.000 1.450 218 K HN 0.673 nan 8.250 nan 0.000 0.346 219 G N -0.484 108.100 108.800 -0.360 0.000 2.682 219 G HA2 0.558 4.519 3.960 0.000 0.000 0.290 219 G HA3 0.558 4.519 3.960 0.000 0.000 0.290 219 G C -2.054 172.582 174.900 -0.442 0.000 1.425 219 G CA -0.639 44.188 45.100 -0.455 0.000 0.807 219 G HN 0.278 nan 8.290 nan 0.000 0.482 220 Y N -0.420 119.560 120.300 -0.534 0.000 2.334 220 Y HA 0.726 5.276 4.550 0.000 0.000 0.328 220 Y C 0.887 176.401 175.900 -0.643 0.000 1.130 220 Y CA -0.848 56.863 58.100 -0.648 0.000 1.163 220 Y CB 2.078 39.946 38.460 -0.986 0.000 1.207 220 Y HN 0.755 nan 8.280 nan 0.000 0.471 221 G N 2.150 110.953 108.800 0.005 0.000 2.619 221 G HA2 0.578 4.538 3.960 0.000 0.000 0.296 221 G HA3 0.578 4.538 3.960 0.000 0.000 0.296 221 G C -1.560 173.705 174.900 0.608 0.000 1.334 221 G CA -0.847 44.450 45.100 0.328 0.000 0.934 221 G HN 0.356 nan 8.290 nan 0.000 0.476 222 I N 1.367 122.247 120.570 0.515 0.000 2.416 222 I HA 0.448 4.619 4.170 0.000 0.000 0.288 222 I C 0.812 177.022 176.117 0.155 0.000 1.051 222 I CA -0.597 60.882 61.300 0.297 0.000 1.375 222 I CB 0.767 38.869 38.000 0.171 0.000 1.407 222 I HN 0.529 nan 8.210 nan 0.000 0.516 223 A N 5.778 128.591 122.820 -0.013 0.000 2.325 223 A HA 0.861 5.181 4.320 0.000 0.000 0.333 223 A C 0.077 177.522 177.584 -0.232 0.000 1.155 223 A CA -0.351 51.506 52.037 -0.299 0.000 0.814 223 A CB 1.072 19.716 19.000 -0.595 0.000 1.206 223 A HN 0.782 nan 8.150 nan 0.000 0.482 224 T N -0.317 114.077 114.554 -0.266 0.000 2.896 224 T HA 0.726 5.076 4.350 0.000 0.000 0.297 224 T C -3.203 171.359 174.700 -0.230 0.000 1.108 224 T CA -2.013 59.965 62.100 -0.204 0.000 1.004 224 T CB 1.500 70.283 68.868 -0.141 0.000 1.159 224 T HN 0.299 nan 8.240 nan 0.000 0.499 225 P HA 0.195 nan 4.420 nan 0.000 0.269 225 P C -0.307 176.895 177.300 -0.164 0.000 1.209 225 P CA -0.503 62.480 63.100 -0.194 0.000 0.776 225 P CB 0.385 31.992 31.700 -0.156 0.000 0.876 226 K N 2.065 122.366 120.400 -0.165 0.000 2.484 226 K HA 0.130 4.450 4.320 0.000 0.000 0.280 226 K C 1.478 178.023 176.600 -0.091 0.000 1.013 226 K CA 1.310 57.523 56.287 -0.123 0.000 1.029 226 K CB -0.821 31.611 32.500 -0.114 0.000 0.902 226 K HN 0.868 nan 8.250 nan 0.000 0.481 227 G N 1.813 110.570 108.800 -0.072 0.000 2.148 227 G HA2 -0.294 3.667 3.960 0.000 0.000 0.254 227 G HA3 -0.294 3.667 3.960 0.000 0.000 0.254 227 G C 0.311 175.177 174.900 -0.056 0.000 0.981 227 G CA 0.633 45.700 45.100 -0.054 0.000 0.670 227 G HN 0.647 nan 8.290 nan 0.000 0.528 228 S N 0.068 115.726 115.700 -0.071 0.000 2.568 228 S HA 0.459 4.929 4.470 0.000 0.000 0.282 228 S C 1.920 176.487 174.600 -0.055 0.000 1.338 228 S CA 0.892 59.048 58.200 -0.073 0.000 1.045 228 S CB 0.807 63.950 63.200 -0.096 0.000 0.873 228 S HN 1.473 nan 8.310 nan 0.000 0.516 229 S N 4.265 119.934 115.700 -0.051 0.000 2.561 229 S HA 0.078 4.549 4.470 0.000 0.000 0.225 229 S C 1.439 176.023 174.600 -0.026 0.000 0.977 229 S CA 0.229 58.410 58.200 -0.033 0.000 0.926 229 S CB -0.401 62.783 63.200 -0.028 0.000 0.769 229 S HN 0.714 nan 8.310 nan 0.000 0.533 230 L N 0.861 122.055 121.223 -0.048 0.000 2.416 230 L HA 0.261 4.601 4.340 0.000 0.000 0.216 230 L C 2.784 179.649 176.870 -0.009 0.000 1.098 230 L CA 0.453 55.272 54.840 -0.035 0.000 0.840 230 L CB -1.028 40.965 42.059 -0.110 0.000 0.981 230 L HN 0.463 nan 8.230 nan 0.000 0.462 231 G N 1.225 110.009 108.800 -0.026 0.000 2.631 231 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 1.289 176.195 174.900 0.011 0.000 1.214 231 G CA 1.655 46.747 45.100 -0.014 0.000 0.785 231 G HN 0.405 nan 8.290 nan 0.000 0.596 232 N N 1.136 119.843 118.700 0.012 0.000 2.043 232 N HA -0.028 4.712 4.740 0.000 0.000 0.193 232 N C 2.433 177.962 175.510 0.032 0.000 1.037 232 N CA 2.284 55.346 53.050 0.020 0.000 0.851 232 N CB -0.556 37.941 38.487 0.016 0.000 1.027 232 N HN 0.316 nan 8.380 nan 0.000 0.422 233 A N -0.016 122.830 122.820 0.043 0.000 1.908 233 A HA -0.090 4.230 4.320 0.000 0.000 0.218 233 A C 2.480 180.105 177.584 0.067 0.000 1.181 233 A CA 1.780 53.853 52.037 0.060 0.000 0.627 233 A CB -1.015 18.038 19.000 0.088 0.000 0.818 233 A HN 0.211 nan 8.150 nan 0.000 0.445 234 V N 0.793 120.754 119.914 0.078 0.000 2.343 234 V HA -0.280 3.840 4.120 0.000 0.000 0.247 234 V C 2.457 178.588 176.094 0.062 0.000 1.051 234 V CA 2.392 64.741 62.300 0.082 0.000 1.036 234 V CB -1.121 30.748 31.823 0.078 0.000 0.654 234 V HN 0.771 nan 8.190 nan 0.000 0.451 235 N N 0.344 119.077 118.700 0.055 0.000 2.069 235 N HA -0.157 4.584 4.740 0.000 0.000 0.191 235 N C 1.666 177.198 175.510 0.038 0.000 1.031 235 N CA 1.760 54.843 53.050 0.055 0.000 0.852 235 N CB -0.321 38.195 38.487 0.047 0.000 1.018 235 N HN 0.442 nan 8.380 nan 0.000 0.423 236 L N -0.383 120.855 121.223 0.025 0.000 2.141 236 L HA -0.044 4.296 4.340 0.000 0.000 0.209 236 L C 2.409 179.266 176.870 -0.022 0.000 1.094 236 L CA 1.030 55.873 54.840 0.005 0.000 0.763 236 L CB -0.601 41.462 42.059 0.007 0.000 0.908 236 L HN 0.248 nan 8.230 nan 0.000 0.437 237 A N -0.170 122.640 122.820 -0.018 0.000 1.898 237 A HA -0.133 4.188 4.320 0.000 0.000 0.216 237 A C 2.351 179.890 177.584 -0.074 0.000 1.181 237 A CA 1.596 53.589 52.037 -0.074 0.000 0.620 237 A CB -0.742 18.247 19.000 -0.018 0.000 0.819 237 A HN 0.172 nan 8.150 nan 0.000 0.442 238 V N 0.289 120.201 119.914 -0.002 0.000 2.295 238 V HA -0.274 3.846 4.120 0.000 0.000 0.246 238 V C 2.584 178.693 176.094 0.024 0.000 1.049 238 V CA 2.009 64.331 62.300 0.037 0.000 1.024 238 V CB -0.794 31.097 31.823 0.114 0.000 0.648 238 V HN 0.574 nan 8.190 nan 0.000 0.447 239 L N -0.125 121.106 121.223 0.013 0.000 2.017 239 L HA -0.241 4.099 4.340 0.000 0.000 0.208 239 L C 2.591 179.445 176.870 -0.026 0.000 1.073 239 L CA 2.225 57.068 54.840 0.004 0.000 0.745 239 L CB -0.687 41.373 42.059 0.002 0.000 0.894 239 L HN 0.346 nan 8.230 nan 0.000 0.432 240 K N 0.800 121.158 120.400 -0.070 0.000 2.026 240 K HA -0.178 4.143 4.320 0.000 0.000 0.208 240 K C 2.155 178.689 176.600 -0.111 0.000 1.048 240 K CA 1.313 57.534 56.287 -0.110 0.000 0.929 240 K CB -0.126 32.252 32.500 -0.203 0.000 0.713 240 K HN 0.201 nan 8.250 nan 0.000 0.439 241 L N 1.108 122.256 121.223 -0.126 0.000 2.083 241 L HA -0.205 4.136 4.340 0.000 0.000 0.209 241 L C 2.427 179.290 176.870 -0.012 0.000 1.083 241 L CA 1.329 56.123 54.840 -0.077 0.000 0.752 241 L CB -0.641 41.379 42.059 -0.064 0.000 0.899 241 L HN 0.380 nan 8.230 nan 0.000 0.433 242 N N 0.397 119.104 118.700 0.010 0.000 2.142 242 N HA -0.191 4.549 4.740 0.000 0.000 0.186 242 N C 1.733 177.254 175.510 0.019 0.000 1.023 242 N CA 1.430 54.502 53.050 0.037 0.000 0.852 242 N CB 0.066 38.584 38.487 0.052 0.000 0.998 242 N HN 0.286 nan 8.380 nan 0.000 0.424 243 E N -0.670 119.531 120.200 0.003 0.000 2.208 243 E HA -0.079 4.271 4.350 0.000 0.000 0.193 243 E C 1.446 178.046 176.600 -0.000 0.000 0.988 243 E CA 0.539 56.939 56.400 -0.000 0.000 0.828 243 E CB 0.067 29.762 29.700 -0.007 0.000 0.763 243 E HN 0.418 nan 8.360 nan 0.000 0.478 244 Q N -0.747 119.049 119.800 -0.006 0.000 2.435 244 Q HA -0.012 4.329 4.340 0.000 0.000 0.207 244 Q C 1.355 177.363 176.000 0.013 0.000 0.956 244 Q CA 0.973 56.777 55.803 0.002 0.000 0.917 244 Q CB 0.858 29.594 28.738 -0.002 0.000 0.997 244 Q HN 0.452 nan 8.270 nan 0.000 0.497 245 G N 0.719 109.530 108.800 0.018 0.000 2.176 245 G HA2 -0.268 3.692 3.960 0.000 0.000 0.253 245 G HA3 -0.268 3.692 3.960 0.000 0.000 0.253 245 G C 0.676 175.598 174.900 0.036 0.000 0.979 245 G CA 0.401 45.517 45.100 0.027 0.000 0.641 245 G HN 0.387 nan 8.290 nan 0.000 0.530 246 L N 0.592 121.833 121.223 0.030 0.000 2.046 246 L HA 0.075 4.415 4.340 0.000 0.000 0.208 246 L C 2.776 179.669 176.870 0.037 0.000 1.077 246 L CA 2.615 57.472 54.840 0.028 0.000 0.747 246 L CB -0.881 41.187 42.059 0.016 0.000 0.896 246 L HN 0.489 nan 8.230 nan 0.000 0.432 247 L N -0.359 120.898 121.223 0.057 0.000 2.046 247 L HA -0.244 4.096 4.340 0.000 0.000 0.208 247 L C 2.352 179.319 176.870 0.162 0.000 1.077 247 L CA 1.457 56.368 54.840 0.118 0.000 0.747 247 L CB -0.742 41.422 42.059 0.176 0.000 0.896 247 L HN 0.287 nan 8.230 nan 0.000 0.432 248 D N 0.029 120.498 120.400 0.114 0.000 2.144 248 D HA -0.178 4.462 4.640 0.000 0.000 0.200 248 D C 2.101 178.475 176.300 0.124 0.000 0.978 248 D CA 1.019 55.085 54.000 0.109 0.000 0.833 248 D CB 0.035 40.875 40.800 0.067 0.000 0.961 248 D HN 0.265 nan 8.370 nan 0.000 0.470 249 K N 0.350 120.808 120.400 0.098 0.000 2.026 249 K HA -0.149 4.171 4.320 0.000 0.000 0.208 249 K C 2.079 178.760 176.600 0.134 0.000 1.048 249 K CA 0.667 57.008 56.287 0.091 0.000 0.929 249 K CB -0.029 32.505 32.500 0.057 0.000 0.713 249 K HN -0.056 nan 8.250 nan 0.000 0.439 250 L N 1.503 122.816 121.223 0.151 0.000 2.083 250 L HA -0.153 4.187 4.340 0.000 0.000 0.209 250 L C 2.315 179.509 176.870 0.540 0.000 1.083 250 L CA 1.690 56.678 54.840 0.247 0.000 0.752 250 L CB -0.698 41.324 42.059 -0.061 0.000 0.899 250 L HN 0.141 nan 8.230 nan 0.000 0.433 251 K N 0.045 120.743 120.400 0.497 0.000 2.026 251 K HA -0.232 4.088 4.320 0.000 0.000 0.208 251 K C 1.988 178.880 176.600 0.486 0.000 1.048 251 K CA 1.883 58.434 56.287 0.441 0.000 0.929 251 K CB -0.412 32.161 32.500 0.123 0.000 0.713 251 K HN 0.292 nan 8.250 nan 0.000 0.439 252 N N 0.502 119.406 118.700 0.341 0.000 2.188 252 N HA -0.184 4.556 4.740 0.000 0.000 0.184 252 N C 1.632 177.301 175.510 0.266 0.000 1.018 252 N CA 1.623 54.866 53.050 0.321 0.000 0.858 252 N CB -0.114 38.489 38.487 0.192 0.000 0.989 252 N HN 0.350 nan 8.380 nan 0.000 0.426 253 K N -0.925 119.573 120.400 0.164 0.000 2.026 253 K HA -0.133 4.187 4.320 0.000 0.000 0.208 253 K C 1.232 177.707 176.600 -0.207 0.000 1.048 253 K CA 1.479 57.707 56.287 -0.099 0.000 0.929 253 K CB -0.276 32.065 32.500 -0.264 0.000 0.713 253 K HN 0.323 nan 8.250 nan 0.000 0.439 254 W N -0.935 120.559 121.300 0.323 0.000 2.942 254 W HA 0.108 4.768 4.660 0.000 0.000 0.263 254 W C 1.827 178.453 176.519 0.178 0.000 1.296 254 W CA -0.745 56.737 57.345 0.227 0.000 1.504 254 W CB 0.133 29.711 29.460 0.197 0.000 1.096 254 W HN 0.170 nan 8.180 nan 0.000 0.639 255 W N -1.574 119.882 121.300 0.259 0.000 2.984 255 W HA -0.020 4.641 4.660 0.001 0.000 0.288 255 W C 1.716 178.168 176.519 -0.111 0.000 1.016 255 W CA 0.794 58.200 57.345 0.101 0.000 1.835 255 W CB -1.217 28.231 29.460 -0.021 0.000 1.201 255 W HN -0.217 nan 8.180 nan 0.000 0.529 256 Y N 1.080 121.609 120.300 0.380 0.000 2.337 256 Y HA -0.129 4.421 4.550 0.000 0.000 0.293 256 Y C 2.031 177.997 175.900 0.111 0.000 1.123 256 Y CA 1.028 59.247 58.100 0.198 0.000 1.201 256 Y CB -0.672 37.885 38.460 0.163 0.000 1.011 256 Y HN -0.104 nan 8.280 nan 0.000 0.545 257 D N 0.085 120.613 120.400 0.213 0.000 2.350 257 D HA -0.094 4.547 4.640 0.000 0.000 0.216 257 D C 1.115 177.439 176.300 0.040 0.000 0.968 257 D CA 1.210 55.266 54.000 0.093 0.000 0.894 257 D CB -0.074 40.739 40.800 0.021 0.000 0.909 257 D HN 0.362 nan 8.370 nan 0.000 0.520 258 K N -0.259 120.168 120.400 0.045 0.000 2.413 258 K HA 0.224 4.544 4.320 0.000 0.000 0.204 258 K C 0.924 177.511 176.600 -0.022 0.000 1.041 258 K CA -0.260 56.034 56.287 0.011 0.000 1.082 258 K CB 1.547 34.067 32.500 0.033 0.000 0.871 258 K HN -0.067 nan 8.250 nan 0.000 0.535 259 G N 2.128 110.918 108.800 -0.018 0.000 2.559 259 G HA2 -0.084 3.877 3.960 0.000 0.000 0.235 259 G HA3 -0.084 3.877 3.960 0.000 0.000 0.235 259 G C 0.249 175.125 174.900 -0.039 0.000 1.266 259 G CA -0.095 44.965 45.100 -0.068 0.000 0.847 259 G HN 0.405 nan 8.290 nan 0.000 0.583 260 E N -0.401 119.761 120.200 -0.063 0.000 2.810 260 E HA 0.227 4.578 4.350 0.000 0.000 0.214 260 E C 0.013 176.599 176.600 -0.024 0.000 0.980 260 E CA -0.501 55.878 56.400 -0.036 0.000 1.159 260 E CB -0.041 29.632 29.700 -0.046 0.000 1.047 260 E HN 0.318 nan 8.360 nan 0.000 0.484 261 c N 0.000 118.590 118.600 -0.017 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.327 56.329 -0.003 0.000 1.963 261 c CB 0.000 42.504 42.510 -0.010 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568