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 2c7i_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEGRLLLLET PGNTRMSLAY DEAIYRSFQY GDKPILRFYR HDRSVIIGYF DATA SEQUENCE QVAEEEVDLD YMKXNGIMLA RRYTGGGAVY HDLGDLNFSV VRSSDDMDIT DATA SEQUENCE SMFRTMNEAV VNSLRILGLD ARPGELNDVS IPVNKKTDIM AGEKKIMGAA DATA SEQUENCE GAMRKGAKLW HAAMLVHTDL DMLSAVLXXX XXXXXXXXXX XXRERVANVT DATA SEQUENCE DFVDVSIDEV RNALIRGFSE TLHIDFREDT ITEKEESLAR ELFDKKYSTE DATA SEQUENCE EWNMGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.231 176.300 -0.115 0.000 1.140 1 M CA 0.000 55.254 55.300 -0.077 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 2 E N 1.567 121.710 120.200 -0.094 0.000 2.227 2 E HA 0.595 4.944 4.350 -0.000 0.000 0.282 2 E C 0.191 176.720 176.600 -0.118 0.000 1.015 2 E CA 0.137 56.477 56.400 -0.099 0.000 0.823 2 E CB 1.498 31.170 29.700 -0.045 0.000 1.081 2 E HN 1.127 nan 8.360 nan 0.000 0.396 3 G N 3.195 111.888 108.800 -0.178 0.000 2.471 3 G HA2 0.446 4.406 3.960 -0.000 0.000 0.332 3 G HA3 0.446 4.406 3.960 -0.000 0.000 0.332 3 G C -0.861 174.180 174.900 0.234 0.000 1.176 3 G CA -0.995 44.066 45.100 -0.065 0.000 0.949 3 G HN 0.544 nan 8.290 nan 0.000 0.488 4 R N 0.095 120.812 120.500 0.363 0.000 2.265 4 R HA 0.281 4.621 4.340 -0.000 0.000 0.328 4 R C -1.072 175.376 176.300 0.247 0.000 0.969 4 R CA -0.718 55.533 56.100 0.251 0.000 0.832 4 R CB 1.704 32.100 30.300 0.161 0.000 1.139 4 R HN 0.278 nan 8.270 nan 0.000 0.457 5 L N 5.594 126.931 121.223 0.189 0.000 2.282 5 L HA 0.282 4.622 4.340 -0.000 0.000 0.287 5 L C -0.966 175.935 176.870 0.053 0.000 1.075 5 L CA 0.010 54.901 54.840 0.084 0.000 0.839 5 L CB 0.478 42.606 42.059 0.114 0.000 1.219 5 L HN 0.532 nan 8.230 nan 0.000 0.434 6 L N 6.369 127.602 121.223 0.018 0.000 2.261 6 L HA 0.292 4.632 4.340 -0.000 0.000 0.289 6 L C -0.077 176.805 176.870 0.020 0.000 1.059 6 L CA -0.322 54.515 54.840 -0.005 0.000 0.816 6 L CB 0.840 42.871 42.059 -0.047 0.000 1.191 6 L HN 0.519 nan 8.230 nan 0.000 0.431 7 L N 5.957 127.192 121.223 0.020 0.000 2.423 7 L HA 0.227 4.567 4.340 -0.000 0.000 0.249 7 L C -0.434 176.421 176.870 -0.025 0.000 1.276 7 L CA -0.189 54.672 54.840 0.034 0.000 1.199 7 L CB 0.204 42.276 42.059 0.022 0.000 1.407 7 L HN 0.437 nan 8.230 nan 0.000 0.410 8 L N 3.222 124.406 121.223 -0.065 0.000 2.316 8 L HA 0.475 4.815 4.340 -0.000 0.000 0.280 8 L C -0.231 176.546 176.870 -0.156 0.000 1.006 8 L CA 0.046 54.766 54.840 -0.200 0.000 0.836 8 L CB 1.288 43.117 42.059 -0.383 0.000 1.221 8 L HN 0.507 nan 8.230 nan 0.000 0.418 9 E N 2.021 122.171 120.200 -0.084 0.000 2.408 9 E HA 0.731 5.080 4.350 -0.000 0.000 0.275 9 E C -1.400 175.226 176.600 0.044 0.000 0.935 9 E CA -0.740 55.670 56.400 0.017 0.000 0.775 9 E CB 2.038 31.788 29.700 0.083 0.000 1.277 9 E HN 0.411 nan 8.360 nan 0.000 0.455 10 T N -0.647 113.969 114.554 0.104 0.000 3.296 10 T HA 0.313 4.663 4.350 -0.000 0.000 0.333 10 T C -2.487 172.284 174.700 0.119 0.000 1.280 10 T CA -1.519 60.634 62.100 0.089 0.000 1.558 10 T CB 0.957 69.867 68.868 0.071 0.000 0.929 10 T HN 0.171 nan 8.240 nan 0.000 0.596 11 P HA -0.010 nan 4.420 nan 0.000 0.217 11 P C 1.833 179.202 177.300 0.115 0.000 1.148 11 P CA 1.181 64.360 63.100 0.132 0.000 0.828 11 P CB -0.174 31.573 31.700 0.079 0.000 0.783 12 G N -1.964 106.881 108.800 0.075 0.000 2.744 12 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.211 12 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.211 12 G C 0.690 175.620 174.900 0.050 0.000 1.143 12 G CA 0.190 45.324 45.100 0.058 0.000 0.788 12 G HN 0.233 nan 8.290 nan 0.000 0.534 13 N N -0.106 118.620 118.700 0.043 0.000 2.727 13 N HA 0.156 4.895 4.740 -0.000 0.000 0.252 13 N C 1.092 176.607 175.510 0.008 0.000 1.283 13 N CA -0.260 52.797 53.050 0.012 0.000 0.782 13 N CB 0.724 39.163 38.487 -0.079 0.000 1.199 13 N HN -0.154 nan 8.380 nan 0.000 0.520 14 T N 1.212 115.774 114.554 0.012 0.000 2.759 14 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 14 T C 1.752 176.393 174.700 -0.097 0.000 1.042 14 T CA 1.274 63.302 62.100 -0.121 0.000 1.140 14 T CB 0.165 68.909 68.868 -0.206 0.000 0.864 14 T HN 0.434 nan 8.240 nan 0.000 0.455 15 R N 0.065 120.591 120.500 0.043 0.000 2.120 15 R HA 0.019 4.359 4.340 -0.000 0.000 0.234 15 R C 2.374 178.712 176.300 0.063 0.000 1.123 15 R CA 1.328 57.535 56.100 0.178 0.000 0.975 15 R CB -0.285 30.244 30.300 0.380 0.000 0.866 15 R HN 0.288 nan 8.270 nan 0.000 0.446 16 M N -0.078 119.444 119.600 -0.130 0.000 2.236 16 M HA -0.044 4.436 4.480 -0.000 0.000 0.266 16 M C 2.164 178.222 176.300 -0.404 0.000 1.070 16 M CA 1.490 56.504 55.300 -0.476 0.000 1.137 16 M CB -0.126 32.003 32.600 -0.786 0.000 1.378 16 M HN -0.046 nan 8.290 nan 0.000 0.426 17 S N 0.087 115.694 115.700 -0.155 0.000 2.359 17 S HA -0.124 4.346 4.470 -0.000 0.000 0.224 17 S C 1.838 176.335 174.600 -0.172 0.000 1.035 17 S CA 1.626 59.817 58.200 -0.016 0.000 1.018 17 S CB -0.513 62.824 63.200 0.227 0.000 0.876 17 S HN 0.607 nan 8.310 nan 0.000 0.448 18 L N 1.028 122.108 121.223 -0.240 0.000 2.083 18 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 18 L C 2.918 179.388 176.870 -0.668 0.000 1.083 18 L CA 1.183 55.817 54.840 -0.343 0.000 0.752 18 L CB -0.796 41.136 42.059 -0.213 0.000 0.899 18 L HN 0.390 nan 8.230 nan 0.000 0.433 19 A N -0.645 121.610 122.820 -0.942 0.000 1.972 19 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 19 A C 2.057 179.389 177.584 -0.420 0.000 1.169 19 A CA 1.316 52.823 52.037 -0.884 0.000 0.635 19 A CB -0.704 17.944 19.000 -0.588 0.000 0.810 19 A HN 0.315 nan 8.150 nan 0.000 0.446 20 Y N 0.554 120.659 120.300 -0.326 0.000 2.097 20 Y HA -0.221 4.329 4.550 -0.000 0.000 0.282 20 Y C 2.320 178.081 175.900 -0.232 0.000 1.152 20 Y CA 1.569 59.518 58.100 -0.252 0.000 1.136 20 Y CB -0.753 37.541 38.460 -0.278 0.000 0.975 20 Y HN 0.327 nan 8.280 nan 0.000 0.498 21 D N -0.253 120.069 120.400 -0.130 0.000 2.104 21 D HA -0.202 4.437 4.640 -0.000 0.000 0.194 21 D C 2.178 178.428 176.300 -0.083 0.000 0.994 21 D CA 1.635 55.550 54.000 -0.140 0.000 0.830 21 D CB -0.336 40.337 40.800 -0.211 0.000 0.959 21 D HN 0.467 nan 8.370 nan 0.000 0.452 22 E N 0.013 120.143 120.200 -0.116 0.000 2.077 22 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 22 E C 1.958 178.519 176.600 -0.064 0.000 0.989 22 E CA 1.085 57.412 56.400 -0.121 0.000 0.800 22 E CB -0.027 29.660 29.700 -0.021 0.000 0.746 22 E HN 0.201 nan 8.360 nan 0.000 0.452 23 A N 1.725 124.520 122.820 -0.040 0.000 1.865 23 A HA -0.197 4.122 4.320 -0.000 0.000 0.217 23 A C 2.287 179.886 177.584 0.024 0.000 1.191 23 A CA 1.863 53.896 52.037 -0.008 0.000 0.623 23 A CB -1.016 17.993 19.000 0.015 0.000 0.826 23 A HN 0.542 nan 8.150 nan 0.000 0.444 24 I N -3.658 116.946 120.570 0.056 0.000 2.361 24 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 24 I C 2.422 178.637 176.117 0.163 0.000 1.133 24 I CA 2.076 63.435 61.300 0.098 0.000 1.413 24 I CB -0.542 37.504 38.000 0.076 0.000 1.073 24 I HN 0.358 nan 8.210 nan 0.000 0.424 25 Y N 2.406 122.688 120.300 -0.029 0.000 2.220 25 Y HA -0.035 4.515 4.550 -0.000 0.000 0.291 25 Y C 2.592 178.492 175.900 0.001 0.000 1.129 25 Y CA 1.362 59.429 58.100 -0.055 0.000 1.161 25 Y CB -0.371 37.988 38.460 -0.168 0.000 0.997 25 Y HN 0.015 nan 8.280 nan 0.000 0.522 26 R N -0.779 119.551 120.500 -0.283 0.000 2.161 26 R HA -0.017 4.323 4.340 -0.000 0.000 0.213 26 R C 2.332 178.561 176.300 -0.118 0.000 1.055 26 R CA 1.007 56.910 56.100 -0.329 0.000 0.996 26 R CB -0.147 30.012 30.300 -0.236 0.000 0.901 26 R HN 0.211 nan 8.270 nan 0.000 0.456 27 S N 0.595 116.279 115.700 -0.026 0.000 2.428 27 S HA -0.061 4.408 4.470 -0.000 0.000 0.230 27 S C 0.454 175.078 174.600 0.042 0.000 1.014 27 S CA 0.321 58.526 58.200 0.008 0.000 0.957 27 S CB -0.156 63.058 63.200 0.024 0.000 0.784 27 S HN 0.186 nan 8.310 nan 0.000 0.499 28 F N 2.759 122.677 119.950 -0.052 0.000 2.607 28 F HA 0.078 4.605 4.527 -0.000 0.000 0.374 28 F C 0.506 176.301 175.800 -0.007 0.000 1.104 28 F CA 0.349 58.342 58.000 -0.012 0.000 1.296 28 F CB 0.354 39.370 39.000 0.026 0.000 1.085 28 F HN 0.067 nan 8.300 nan 0.000 0.584 29 Q N 4.925 124.502 119.800 -0.372 0.000 2.340 29 Q HA 0.152 4.492 4.340 -0.000 0.000 0.268 29 Q C -1.378 174.537 176.000 -0.141 0.000 1.031 29 Q CA -1.190 54.534 55.803 -0.132 0.000 0.804 29 Q CB 1.846 30.509 28.738 -0.124 0.000 1.286 29 Q HN 0.668 nan 8.270 nan 0.000 0.448 30 Y N 1.509 121.835 120.300 0.042 0.000 2.910 30 Y HA -0.030 4.520 4.550 -0.000 0.000 0.358 30 Y C 1.194 177.099 175.900 0.008 0.000 1.293 30 Y CA 2.469 60.635 58.100 0.110 0.000 1.630 30 Y CB -0.033 38.483 38.460 0.093 0.000 1.178 30 Y HN 0.912 nan 8.280 nan 0.000 0.550 31 G N 3.323 111.854 108.800 -0.448 0.000 2.253 31 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.209 31 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.209 31 G C -0.019 174.734 174.900 -0.244 0.000 0.997 31 G CA -0.100 44.799 45.100 -0.336 0.000 0.640 31 G HN 0.603 nan 8.290 nan 0.000 0.496 32 D N 1.259 121.416 120.400 -0.404 0.000 2.362 32 D HA 0.364 5.004 4.640 -0.000 0.000 0.238 32 D C 0.951 177.162 176.300 -0.147 0.000 1.212 32 D CA 0.205 53.946 54.000 -0.432 0.000 0.902 32 D CB 0.437 40.665 40.800 -0.953 0.000 1.180 32 D HN 0.349 nan 8.370 nan 0.000 0.445 33 K N 1.552 121.917 120.400 -0.058 0.000 2.436 33 K HA 0.131 4.451 4.320 -0.000 0.000 0.275 33 K C -2.065 174.694 176.600 0.265 0.000 0.999 33 K CA -0.818 55.510 56.287 0.069 0.000 0.980 33 K CB 0.177 32.708 32.500 0.051 0.000 0.919 33 K HN 0.253 nan 8.250 nan 0.000 0.484 34 P HA 0.130 nan 4.420 nan 0.000 0.275 34 P C -0.653 176.891 177.300 0.406 0.000 1.227 34 P CA 0.077 63.389 63.100 0.353 0.000 0.781 34 P CB 0.664 32.508 31.700 0.241 0.000 0.906 35 I N 3.142 123.895 120.570 0.305 0.000 2.378 35 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 35 I C -0.041 176.091 176.117 0.024 0.000 0.992 35 I CA -0.951 60.469 61.300 0.201 0.000 1.154 35 I CB 1.705 39.805 38.000 0.167 0.000 1.315 35 I HN 0.175 nan 8.210 nan 0.000 0.448 36 L N 7.693 128.812 121.223 -0.173 0.000 2.343 36 L HA 0.527 4.867 4.340 -0.000 0.000 0.278 36 L C -0.645 176.013 176.870 -0.353 0.000 0.996 36 L CA -0.180 54.385 54.840 -0.457 0.000 0.831 36 L CB 1.106 42.543 42.059 -1.036 0.000 1.232 36 L HN 0.564 nan 8.230 nan 0.000 0.413 37 R N 4.507 124.823 120.500 -0.306 0.000 2.437 37 R HA 0.513 4.853 4.340 -0.000 0.000 0.310 37 R C -1.721 174.481 176.300 -0.163 0.000 0.955 37 R CA -0.520 55.501 56.100 -0.131 0.000 0.851 37 R CB 0.930 31.207 30.300 -0.039 0.000 1.161 37 R HN 0.538 nan 8.270 nan 0.000 0.446 38 F N 5.101 125.102 119.950 0.084 0.000 2.443 38 F HA 0.453 4.980 4.527 -0.000 0.000 0.335 38 F C -0.353 175.542 175.800 0.159 0.000 1.104 38 F CA -0.194 57.839 58.000 0.055 0.000 1.013 38 F CB 1.267 40.229 39.000 -0.064 0.000 1.136 38 F HN 0.458 nan 8.300 nan 0.000 0.470 39 Y N -0.280 120.056 120.300 0.059 0.000 2.656 39 Y HA 0.805 5.355 4.550 -0.000 0.000 0.334 39 Y C -1.370 174.418 175.900 -0.187 0.000 1.179 39 Y CA -1.771 56.287 58.100 -0.071 0.000 1.050 39 Y CB 1.466 39.856 38.460 -0.116 0.000 1.308 39 Y HN 0.452 nan 8.280 nan 0.000 0.456 40 R N 0.852 121.298 120.500 -0.091 0.000 2.744 40 R HA 0.499 4.839 4.340 -0.000 0.000 0.279 40 R C -1.572 174.618 176.300 -0.183 0.000 0.977 40 R CA -1.162 54.791 56.100 -0.245 0.000 0.906 40 R CB 1.851 32.082 30.300 -0.115 0.000 1.197 40 R HN 0.691 nan 8.270 nan 0.000 0.463 41 H N 0.220 119.312 119.070 0.037 0.000 2.529 41 H HA 0.195 4.751 4.556 -0.000 0.000 0.348 41 H C -0.332 175.007 175.328 0.018 0.000 1.152 41 H CA -0.790 55.304 56.048 0.078 0.000 1.202 41 H CB 1.595 31.451 29.762 0.157 0.000 1.562 41 H HN 0.550 nan 8.280 nan 0.000 0.515 42 D N 0.688 121.180 120.400 0.152 0.000 2.356 42 D HA 0.014 4.654 4.640 -0.000 0.000 0.258 42 D C -0.021 176.315 176.300 0.061 0.000 1.279 42 D CA -0.394 53.654 54.000 0.080 0.000 1.016 42 D CB 0.722 41.568 40.800 0.077 0.000 1.107 42 D HN 0.376 nan 8.370 nan 0.000 0.544 43 R N 0.013 120.546 120.500 0.054 0.000 2.549 43 R HA 0.212 4.552 4.340 -0.000 0.000 0.336 43 R C -0.326 176.034 176.300 0.100 0.000 0.891 43 R CA 0.385 56.531 56.100 0.076 0.000 1.102 43 R CB -0.466 29.948 30.300 0.191 0.000 0.899 43 R HN 0.369 nan 8.270 nan 0.000 0.407 44 S N 0.146 115.873 115.700 0.045 0.000 2.588 44 S HA 0.448 4.918 4.470 -0.000 0.000 0.269 44 S C -0.818 173.848 174.600 0.109 0.000 1.157 44 S CA -1.138 57.118 58.200 0.092 0.000 0.824 44 S CB 1.731 64.950 63.200 0.031 0.000 1.126 44 S HN 0.156 nan 8.310 nan 0.000 0.464 45 V N 1.620 121.599 119.914 0.109 0.000 2.417 45 V HA 0.531 4.651 4.120 -0.000 0.000 0.291 45 V C -0.898 175.181 176.094 -0.025 0.000 1.024 45 V CA -0.541 61.804 62.300 0.076 0.000 0.861 45 V CB 1.034 32.927 31.823 0.117 0.000 0.985 45 V HN 0.811 nan 8.190 nan 0.000 0.436 46 I N 6.437 126.943 120.570 -0.106 0.000 2.355 46 I HA 0.497 4.667 4.170 -0.000 0.000 0.288 46 I C 0.095 176.192 176.117 -0.034 0.000 0.999 46 I CA -0.216 61.034 61.300 -0.085 0.000 1.163 46 I CB 1.250 39.163 38.000 -0.145 0.000 1.316 46 I HN 0.578 nan 8.210 nan 0.000 0.454 47 I N 2.181 122.740 120.570 -0.018 0.000 2.664 47 I HA 0.865 5.035 4.170 -0.000 0.000 0.308 47 I C 0.645 176.768 176.117 0.009 0.000 0.984 47 I CA -0.616 60.675 61.300 -0.014 0.000 1.213 47 I CB 1.332 39.301 38.000 -0.051 0.000 1.379 47 I HN 0.544 nan 8.210 nan 0.000 0.501 48 G N 1.436 110.259 108.800 0.039 0.000 2.537 48 G HA2 0.121 4.081 3.960 -0.000 0.000 0.273 48 G HA3 0.121 4.081 3.960 -0.000 0.000 0.273 48 G C 0.007 174.928 174.900 0.036 0.000 1.189 48 G CA -0.429 44.734 45.100 0.106 0.000 0.881 48 G HN 0.862 nan 8.290 nan 0.000 0.535 49 Y N 0.236 120.484 120.300 -0.087 0.000 2.181 49 Y HA -0.205 4.344 4.550 -0.000 0.000 0.284 49 Y C 1.823 177.446 175.900 -0.461 0.000 1.179 49 Y CA 1.933 59.808 58.100 -0.376 0.000 1.179 49 Y CB -0.132 37.982 38.460 -0.576 0.000 0.973 49 Y HN 0.367 nan 8.280 nan 0.000 0.519 50 F N -0.091 119.818 119.950 -0.069 0.000 2.727 50 F HA 0.196 4.723 4.527 0.000 0.000 0.302 50 F C 0.836 176.548 175.800 -0.147 0.000 1.097 50 F CA -0.248 57.676 58.000 -0.127 0.000 1.330 50 F CB -0.165 38.851 39.000 0.026 0.000 1.084 50 F HN -0.097 nan 8.300 nan 0.000 0.578 51 Q N 0.826 120.617 119.800 -0.015 0.000 2.299 51 Q HA 0.340 4.680 4.340 -0.000 0.000 0.246 51 Q C -0.386 175.558 176.000 -0.093 0.000 0.935 51 Q CA -0.493 55.292 55.803 -0.030 0.000 0.887 51 Q CB 2.596 31.321 28.738 -0.022 0.000 1.223 51 Q HN -0.076 nan 8.270 nan 0.000 0.439 52 V N 2.636 122.512 119.914 -0.063 0.000 2.368 52 V HA 0.093 4.213 4.120 -0.000 0.000 0.266 52 V C 0.889 176.943 176.094 -0.067 0.000 1.045 52 V CA 0.236 62.492 62.300 -0.074 0.000 0.899 52 V CB 0.623 32.415 31.823 -0.051 0.000 1.006 52 V HN 1.013 nan 8.190 nan 0.000 0.470 53 A N 4.618 127.387 122.820 -0.084 0.000 1.865 53 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 53 A C 2.179 179.738 177.584 -0.041 0.000 1.191 53 A CA 2.080 54.076 52.037 -0.068 0.000 0.623 53 A CB -0.616 18.336 19.000 -0.080 0.000 0.826 53 A HN 1.033 nan 8.150 nan 0.000 0.444 54 E N -1.127 119.050 120.200 -0.039 0.000 2.472 54 E HA 0.069 4.419 4.350 -0.000 0.000 0.200 54 E C 1.585 178.171 176.600 -0.023 0.000 1.046 54 E CA 1.844 58.228 56.400 -0.025 0.000 0.871 54 E CB -1.225 28.461 29.700 -0.024 0.000 0.806 54 E HN 0.953 nan 8.360 nan 0.000 0.533 55 E N 0.118 120.301 120.200 -0.028 0.000 2.452 55 E HA 0.074 4.424 4.350 -0.000 0.000 0.197 55 E C 1.795 178.382 176.600 -0.021 0.000 1.022 55 E CA 0.622 57.008 56.400 -0.024 0.000 0.890 55 E CB 0.096 29.781 29.700 -0.025 0.000 0.918 55 E HN 0.458 nan 8.360 nan 0.000 0.496 56 E N -1.456 118.732 120.200 -0.021 0.000 2.332 56 E HA 0.322 4.672 4.350 -0.000 0.000 0.202 56 E C 0.738 177.332 176.600 -0.011 0.000 0.877 56 E CA 0.968 57.358 56.400 -0.016 0.000 0.979 56 E CB 1.062 30.753 29.700 -0.015 0.000 0.969 56 E HN 0.532 nan 8.360 nan 0.000 0.495 57 V N 1.197 121.106 119.914 -0.008 0.000 2.919 57 V HA 0.377 4.497 4.120 -0.000 0.000 0.316 57 V C -0.411 175.688 176.094 0.008 0.000 1.077 57 V CA -0.870 61.434 62.300 0.006 0.000 0.977 57 V CB 1.683 33.520 31.823 0.023 0.000 1.039 57 V HN -0.211 nan 8.190 nan 0.000 0.441 58 D N 2.833 123.245 120.400 0.020 0.000 2.483 58 D HA 0.295 4.935 4.640 -0.000 0.000 0.220 58 D C 1.124 177.480 176.300 0.094 0.000 1.173 58 D CA 0.119 54.143 54.000 0.041 0.000 0.964 58 D CB 0.761 41.566 40.800 0.008 0.000 1.046 58 D HN 0.524 nan 8.370 nan 0.000 0.517 59 L N 2.272 123.527 121.223 0.053 0.000 2.042 59 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 59 L C 2.425 179.327 176.870 0.054 0.000 1.076 59 L CA 1.938 56.806 54.840 0.045 0.000 0.749 59 L CB -0.622 41.448 42.059 0.018 0.000 0.893 59 L HN 0.396 nan 8.230 nan 0.000 0.432 60 D N -1.269 119.166 120.400 0.059 0.000 2.178 60 D HA -0.279 4.360 4.640 -0.000 0.000 0.202 60 D C 1.963 178.307 176.300 0.074 0.000 0.974 60 D CA 1.175 55.207 54.000 0.053 0.000 0.841 60 D CB -0.632 40.196 40.800 0.047 0.000 0.953 60 D HN 0.505 nan 8.370 nan 0.000 0.478 61 Y N -0.352 119.940 120.300 -0.013 0.000 2.395 61 Y HA 0.133 4.683 4.550 -0.000 0.000 0.293 61 Y C 2.351 178.245 175.900 -0.012 0.000 1.123 61 Y CA 1.156 59.246 58.100 -0.016 0.000 1.227 61 Y CB -0.031 38.412 38.460 -0.028 0.000 1.012 61 Y HN 0.128 nan 8.280 nan 0.000 0.552 62 M N 1.115 120.741 119.600 0.044 0.000 2.123 62 M HA -0.053 4.427 4.480 -0.000 0.000 0.263 62 M C 1.804 178.063 176.300 -0.069 0.000 1.069 62 M CA 1.404 56.691 55.300 -0.022 0.000 1.133 62 M CB -0.642 31.998 32.600 0.066 0.000 1.356 62 M HN 0.109 nan 8.290 nan 0.000 0.415 66 G N 1.790 110.543 108.800 -0.079 0.000 2.160 66 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 66 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 66 G C -0.135 174.778 174.900 0.023 0.000 1.022 66 G CA 0.509 45.600 45.100 -0.016 0.000 0.741 66 G HN 0.297 nan 8.290 nan 0.000 0.508 67 I N 0.527 121.112 120.570 0.024 0.000 2.396 67 I HA 0.464 4.634 4.170 -0.000 0.000 0.292 67 I C 0.836 177.000 176.117 0.079 0.000 0.999 67 I CA -0.611 60.747 61.300 0.095 0.000 1.310 67 I CB 1.576 39.666 38.000 0.149 0.000 1.404 67 I HN 0.226 nan 8.210 nan 0.000 0.496 68 M N 6.428 126.081 119.600 0.088 0.000 2.277 68 M HA 0.396 4.876 4.480 -0.000 0.000 0.350 68 M C -1.296 175.041 176.300 0.062 0.000 1.180 68 M CA -0.870 54.470 55.300 0.066 0.000 1.103 68 M CB 1.556 34.193 32.600 0.063 0.000 1.577 68 M HN 0.442 nan 8.290 nan 0.000 0.459 69 L N 4.905 126.157 121.223 0.048 0.000 2.282 69 L HA 0.749 5.089 4.340 -0.000 0.000 0.288 69 L C -1.206 175.687 176.870 0.038 0.000 1.033 69 L CA 0.071 54.931 54.840 0.033 0.000 0.807 69 L CB 1.068 43.137 42.059 0.017 0.000 1.209 69 L HN 0.745 nan 8.230 nan 0.000 0.423 70 A N 5.803 128.640 122.820 0.030 0.000 2.398 70 A HA 0.710 5.030 4.320 -0.000 0.000 0.301 70 A C -0.859 176.758 177.584 0.055 0.000 1.041 70 A CA -0.786 51.299 52.037 0.079 0.000 0.711 70 A CB 1.093 20.136 19.000 0.071 0.000 1.240 70 A HN 0.754 nan 8.150 nan 0.000 0.420 71 R N 1.839 122.373 120.500 0.057 0.000 2.368 71 R HA 0.552 4.892 4.340 -0.000 0.000 0.302 71 R C 0.182 176.661 176.300 0.298 0.000 1.002 71 R CA -0.512 55.554 56.100 -0.056 0.000 0.929 71 R CB 0.836 30.786 30.300 -0.584 0.000 1.073 71 R HN 0.942 nan 8.270 nan 0.000 0.464 72 R N 2.444 123.113 120.500 0.282 0.000 2.700 72 R HA 0.133 4.473 4.340 -0.000 0.000 0.253 72 R C 0.336 176.993 176.300 0.596 0.000 1.091 72 R CA -0.733 55.657 56.100 0.484 0.000 1.104 72 R CB 0.234 30.707 30.300 0.287 0.000 1.202 72 R HN 0.695 nan 8.270 nan 0.000 0.532 73 Y N 0.889 121.486 120.300 0.496 0.000 2.220 73 Y HA -0.071 4.479 4.550 -0.000 0.000 0.291 73 Y C 0.702 176.769 175.900 0.278 0.000 1.129 73 Y CA 1.636 60.001 58.100 0.443 0.000 1.161 73 Y CB 0.148 38.806 38.460 0.330 0.000 0.997 73 Y HN 0.756 nan 8.280 nan 0.000 0.522 74 T N -0.633 114.159 114.554 0.397 0.000 2.882 74 T HA 0.512 4.862 4.350 -0.000 0.000 0.287 74 T C 0.871 175.734 174.700 0.271 0.000 1.014 74 T CA -0.405 61.874 62.100 0.299 0.000 1.049 74 T CB 1.205 70.329 68.868 0.426 0.000 1.001 74 T HN 0.389 nan 8.240 nan 0.000 0.525 75 G N -0.433 108.551 108.800 0.307 0.000 2.486 75 G HA2 0.574 4.534 3.960 -0.000 0.000 0.272 75 G HA3 0.574 4.534 3.960 -0.000 0.000 0.272 75 G C 0.562 175.620 174.900 0.265 0.000 1.426 75 G CA -0.273 45.087 45.100 0.434 0.000 1.058 75 G HN 1.758 nan 8.290 nan 0.000 0.531 76 G N -2.498 106.424 108.800 0.203 0.000 2.526 76 G HA2 0.456 4.416 3.960 -0.000 0.000 0.250 76 G HA3 0.456 4.416 3.960 -0.000 0.000 0.250 76 G C 0.233 175.190 174.900 0.094 0.000 1.289 76 G CA 0.025 45.189 45.100 0.106 0.000 0.947 76 G HN 1.729 nan 8.290 nan 0.000 0.517 77 G N -0.878 107.956 108.800 0.057 0.000 2.613 77 G HA2 0.887 4.847 3.960 -0.000 0.000 0.303 77 G HA3 0.887 4.847 3.960 -0.000 0.000 0.303 77 G C 0.319 175.243 174.900 0.041 0.000 1.312 77 G CA 0.580 45.706 45.100 0.042 0.000 1.036 77 G HN 2.067 nan 8.290 nan 0.000 0.513 78 A N -1.155 121.681 122.820 0.026 0.000 2.304 78 A HA 0.708 5.027 4.320 -0.000 0.000 0.301 78 A C -0.047 177.550 177.584 0.022 0.000 1.132 78 A CA -0.131 51.916 52.037 0.017 0.000 0.819 78 A CB 0.955 19.961 19.000 0.011 0.000 1.094 78 A HN 1.996 nan 8.150 nan 0.000 0.492 79 V N -0.478 119.436 119.914 0.000 0.000 2.971 79 V HA 0.639 4.759 4.120 -0.000 0.000 0.309 79 V C -1.123 174.985 176.094 0.023 0.000 1.130 79 V CA -0.918 61.394 62.300 0.019 0.000 0.964 79 V CB 1.238 33.065 31.823 0.007 0.000 1.029 79 V HN 0.911 nan 8.190 nan 0.000 0.427 80 Y N 3.427 123.728 120.300 0.001 0.000 2.316 80 Y HA 0.599 5.149 4.550 -0.000 0.000 0.331 80 Y C 0.128 176.137 175.900 0.182 0.000 1.083 80 Y CA -0.216 57.912 58.100 0.047 0.000 1.206 80 Y CB 0.652 39.158 38.460 0.077 0.000 1.195 80 Y HN 0.865 nan 8.280 nan 0.000 0.497 81 H N 4.857 123.642 119.070 -0.475 0.000 2.489 81 H HA 0.346 4.902 4.556 -0.000 0.000 0.343 81 H C -0.968 173.938 175.328 -0.704 0.000 1.086 81 H CA -1.037 54.759 56.048 -0.419 0.000 1.198 81 H CB 1.458 31.191 29.762 -0.048 0.000 1.490 81 H HN 0.720 nan 8.280 nan 0.000 0.504 82 D N 1.749 121.920 120.400 -0.382 0.000 2.714 82 D HA 0.083 4.723 4.640 -0.000 0.000 0.278 82 D C 0.714 176.923 176.300 -0.152 0.000 1.102 82 D CA -0.893 52.968 54.000 -0.231 0.000 1.108 82 D CB 0.683 41.390 40.800 -0.155 0.000 1.444 82 D HN 0.356 nan 8.370 nan 0.000 0.568 83 L N -0.285 120.886 121.223 -0.086 0.000 2.450 83 L HA 0.095 4.435 4.340 -0.000 0.000 0.224 83 L C 1.916 178.667 176.870 -0.198 0.000 1.149 83 L CA 1.292 56.087 54.840 -0.076 0.000 0.816 83 L CB -0.385 41.684 42.059 0.016 0.000 0.932 83 L HN 0.698 nan 8.230 nan 0.000 0.449 84 G N -1.622 106.952 108.800 -0.377 0.000 2.985 84 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.209 84 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.209 84 G C 0.203 174.816 174.900 -0.477 0.000 1.165 84 G CA -0.161 44.392 45.100 -0.911 0.000 0.776 84 G HN 0.215 nan 8.290 nan 0.000 0.541 85 D N 0.365 120.585 120.400 -0.301 0.000 2.256 85 D HA 0.275 4.915 4.640 -0.000 0.000 0.240 85 D C -1.013 175.132 176.300 -0.259 0.000 1.062 85 D CA -0.462 53.389 54.000 -0.248 0.000 0.832 85 D CB 2.798 43.426 40.800 -0.285 0.000 1.135 85 D HN -0.030 nan 8.370 nan 0.000 0.484 86 L N 3.729 124.860 121.223 -0.154 0.000 2.257 86 L HA 0.248 4.588 4.340 -0.000 0.000 0.290 86 L C -0.208 176.591 176.870 -0.119 0.000 1.044 86 L CA -0.340 54.447 54.840 -0.089 0.000 0.810 86 L CB 0.399 42.487 42.059 0.049 0.000 1.193 86 L HN 0.205 nan 8.230 nan 0.000 0.425 87 N N 5.447 123.894 118.700 -0.422 0.000 2.508 87 N HA 0.615 5.355 4.740 -0.000 0.000 0.285 87 N C -1.225 173.941 175.510 -0.572 0.000 1.144 87 N CA -0.167 52.438 53.050 -0.741 0.000 0.978 87 N CB 1.538 39.195 38.487 -1.384 0.000 1.180 87 N HN 0.525 nan 8.380 nan 0.000 0.484 88 F N -1.614 117.923 119.950 -0.689 0.000 2.654 88 F HA 0.560 5.086 4.527 -0.000 0.000 0.308 88 F C -0.607 174.974 175.800 -0.365 0.000 1.108 88 F CA -1.157 56.463 58.000 -0.633 0.000 0.957 88 F CB 1.291 39.735 39.000 -0.927 0.000 1.309 88 F HN 0.327 nan 8.300 nan 0.000 0.446 89 S N 0.835 116.478 115.700 -0.095 0.000 2.569 89 S HA 0.908 5.378 4.470 -0.000 0.000 0.280 89 S C -1.757 172.821 174.600 -0.037 0.000 1.111 89 S CA -0.785 57.394 58.200 -0.035 0.000 0.887 89 S CB 1.927 65.173 63.200 0.077 0.000 1.095 89 S HN 0.817 nan 8.310 nan 0.000 0.476 90 V N 1.702 121.656 119.914 0.066 0.000 2.638 90 V HA 0.692 4.811 4.120 -0.000 0.000 0.306 90 V C -1.040 175.065 176.094 0.018 0.000 1.052 90 V CA -0.577 61.751 62.300 0.047 0.000 0.885 90 V CB 1.824 33.736 31.823 0.148 0.000 0.999 90 V HN 0.887 nan 8.190 nan 0.000 0.424 91 V N 6.116 126.003 119.914 -0.045 0.000 2.525 91 V HA 0.739 4.859 4.120 -0.000 0.000 0.299 91 V C -0.221 175.625 176.094 -0.413 0.000 1.034 91 V CA -0.643 61.535 62.300 -0.204 0.000 0.863 91 V CB 1.897 33.618 31.823 -0.171 0.000 0.999 91 V HN 1.051 nan 8.190 nan 0.000 0.423 92 R N 1.933 122.117 120.500 -0.528 0.000 2.781 92 R HA 0.682 5.022 4.340 -0.000 0.000 0.268 92 R C -0.685 175.398 176.300 -0.362 0.000 1.047 92 R CA -0.855 54.954 56.100 -0.485 0.000 0.925 92 R CB 1.318 31.590 30.300 -0.047 0.000 1.246 92 R HN 0.403 nan 8.270 nan 0.000 0.456 93 S N 0.443 116.166 115.700 0.038 0.000 2.573 93 S HA 0.240 4.710 4.470 -0.000 0.000 0.277 93 S C -0.233 174.455 174.600 0.146 0.000 1.346 93 S CA -0.153 58.136 58.200 0.148 0.000 1.034 93 S CB 0.838 63.940 63.200 -0.165 0.000 0.879 93 S HN 0.510 nan 8.310 nan 0.000 0.528 94 S N -0.306 115.572 115.700 0.296 0.000 2.541 94 S HA 0.411 4.881 4.470 -0.000 0.000 0.271 94 S C -0.692 174.081 174.600 0.288 0.000 1.133 94 S CA -0.758 57.581 58.200 0.232 0.000 0.876 94 S CB 1.262 64.556 63.200 0.157 0.000 1.105 94 S HN 0.682 nan 8.310 nan 0.000 0.470 95 D N 1.080 121.594 120.400 0.190 0.000 2.469 95 D HA 0.141 4.781 4.640 -0.000 0.000 0.240 95 D C -0.294 176.049 176.300 0.072 0.000 1.087 95 D CA 0.349 54.418 54.000 0.114 0.000 0.876 95 D CB 0.365 41.229 40.800 0.107 0.000 1.160 95 D HN 0.747 nan 8.370 nan 0.000 0.497 96 D N -0.562 119.886 120.400 0.081 0.000 2.449 96 D HA 0.232 4.872 4.640 -0.000 0.000 0.250 96 D C 0.518 176.864 176.300 0.076 0.000 1.050 96 D CA -0.597 53.443 54.000 0.066 0.000 1.024 96 D CB 1.097 41.932 40.800 0.057 0.000 1.218 96 D HN -0.336 nan 8.370 nan 0.000 0.566 97 M N 0.185 119.827 119.600 0.071 0.000 2.655 97 M HA 0.146 4.625 4.480 -0.000 0.000 0.311 97 M C -0.348 176.002 176.300 0.084 0.000 1.229 97 M CA -0.354 54.996 55.300 0.082 0.000 0.972 97 M CB -0.777 31.869 32.600 0.076 0.000 1.366 97 M HN 0.381 nan 8.290 nan 0.000 0.500 98 D N 1.564 122.010 120.400 0.077 0.000 2.455 98 D HA 0.059 4.699 4.640 -0.000 0.000 0.234 98 D C 1.088 177.451 176.300 0.105 0.000 1.224 98 D CA 0.028 54.075 54.000 0.078 0.000 0.999 98 D CB 0.371 41.208 40.800 0.061 0.000 1.072 98 D HN 0.272 nan 8.370 nan 0.000 0.514 99 I N 2.528 123.181 120.570 0.138 0.000 2.394 99 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 99 I C 1.812 178.116 176.117 0.312 0.000 1.136 99 I CA 1.274 62.712 61.300 0.229 0.000 1.425 99 I CB 0.215 38.369 38.000 0.257 0.000 1.079 99 I HN 0.243 nan 8.210 nan 0.000 0.425 100 T N -0.393 114.277 114.554 0.193 0.000 2.821 100 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 100 T C 2.068 176.859 174.700 0.152 0.000 1.046 100 T CA 1.604 63.804 62.100 0.166 0.000 1.139 100 T CB -0.209 68.705 68.868 0.076 0.000 0.871 100 T HN 0.334 nan 8.240 nan 0.000 0.454 101 S N 1.178 116.937 115.700 0.099 0.000 2.348 101 S HA -0.071 4.399 4.470 -0.000 0.000 0.221 101 S C 2.032 176.645 174.600 0.022 0.000 1.033 101 S CA 1.266 59.495 58.200 0.050 0.000 1.010 101 S CB -0.453 62.767 63.200 0.033 0.000 0.891 101 S HN 0.436 nan 8.310 nan 0.000 0.442 102 M N 0.150 119.763 119.600 0.021 0.000 2.113 102 M HA -0.231 4.249 4.480 -0.000 0.000 0.255 102 M C 1.692 177.870 176.300 -0.203 0.000 1.073 102 M CA 1.953 57.194 55.300 -0.099 0.000 1.091 102 M CB -0.357 32.181 32.600 -0.104 0.000 1.309 102 M HN 0.311 nan 8.290 nan 0.000 0.407 103 F N -0.067 119.850 119.950 -0.054 0.000 2.134 103 F HA -0.218 4.309 4.527 0.000 0.000 0.299 103 F C 3.056 178.789 175.800 -0.110 0.000 1.097 103 F CA 2.346 60.317 58.000 -0.049 0.000 1.264 103 F CB -1.196 37.849 39.000 0.075 0.000 1.001 103 F HN 0.239 nan 8.300 nan 0.000 0.479 104 R N 0.032 120.592 120.500 0.099 0.000 2.083 104 R HA -0.147 4.193 4.340 -0.000 0.000 0.237 104 R C 2.108 178.352 176.300 -0.094 0.000 1.137 104 R CA 2.203 58.308 56.100 0.009 0.000 0.951 104 R CB -2.039 28.268 30.300 0.012 0.000 0.851 104 R HN 0.300 nan 8.270 nan 0.000 0.434 105 T N 0.963 115.432 114.554 -0.141 0.000 2.708 105 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 105 T C 2.161 176.647 174.700 -0.356 0.000 1.037 105 T CA 1.654 63.627 62.100 -0.211 0.000 1.146 105 T CB -0.185 68.574 68.868 -0.181 0.000 0.865 105 T HN 0.335 nan 8.240 nan 0.000 0.435 106 M N 1.548 120.835 119.600 -0.521 0.000 2.175 106 M HA -0.015 4.465 4.480 -0.000 0.000 0.264 106 M C 1.969 177.916 176.300 -0.589 0.000 1.063 106 M CA 1.126 55.926 55.300 -0.833 0.000 1.119 106 M CB -1.298 30.192 32.600 -1.850 0.000 1.377 106 M HN 0.182 nan 8.290 nan 0.000 0.415 107 N N 1.084 119.596 118.700 -0.312 0.000 2.166 107 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 107 N C 2.001 177.427 175.510 -0.139 0.000 1.019 107 N CA 1.943 54.938 53.050 -0.093 0.000 0.856 107 N CB -0.448 38.052 38.487 0.022 0.000 0.993 107 N HN 0.597 nan 8.380 nan 0.000 0.426 108 E N 1.137 121.219 120.200 -0.197 0.000 2.051 108 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 108 E C 2.094 178.524 176.600 -0.283 0.000 0.991 108 E CA 1.542 57.824 56.400 -0.196 0.000 0.799 108 E CB -0.992 28.596 29.700 -0.186 0.000 0.748 108 E HN 0.434 nan 8.360 nan 0.000 0.449 109 A N 0.331 122.856 122.820 -0.491 0.000 1.908 109 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 109 A C 2.729 179.976 177.584 -0.562 0.000 1.181 109 A CA 1.959 53.517 52.037 -0.797 0.000 0.627 109 A CB -0.559 17.372 19.000 -1.780 0.000 0.818 109 A HN 0.501 nan 8.150 nan 0.000 0.445 110 V N -0.623 119.104 119.914 -0.311 0.000 2.427 110 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 110 V C 2.528 178.626 176.094 0.007 0.000 1.051 110 V CA 1.715 64.044 62.300 0.048 0.000 1.048 110 V CB -0.653 31.340 31.823 0.283 0.000 0.666 110 V HN 0.360 nan 8.190 nan 0.000 0.456 111 V N 0.759 120.644 119.914 -0.047 0.000 2.295 111 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 111 V C 2.336 178.397 176.094 -0.054 0.000 1.049 111 V CA 2.140 64.415 62.300 -0.042 0.000 1.024 111 V CB -0.746 31.047 31.823 -0.051 0.000 0.648 111 V HN 0.575 nan 8.190 nan 0.000 0.447 112 N N 0.036 118.682 118.700 -0.091 0.000 2.309 112 N HA -0.098 4.641 4.740 -0.000 0.000 0.182 112 N C 2.036 177.516 175.510 -0.050 0.000 1.018 112 N CA 1.551 54.553 53.050 -0.079 0.000 0.876 112 N CB -0.209 38.210 38.487 -0.113 0.000 0.972 112 N HN 0.423 nan 8.380 nan 0.000 0.434 113 S N 0.968 116.645 115.700 -0.040 0.000 2.371 113 S HA 0.081 4.551 4.470 -0.000 0.000 0.224 113 S C 2.094 176.698 174.600 0.005 0.000 1.029 113 S CA 0.482 58.686 58.200 0.007 0.000 0.978 113 S CB -0.091 63.150 63.200 0.068 0.000 0.833 113 S HN 0.242 nan 8.310 nan 0.000 0.466 114 L N 1.251 122.476 121.223 0.004 0.000 2.217 114 L HA -0.089 4.251 4.340 -0.000 0.000 0.211 114 L C 3.165 180.027 176.870 -0.014 0.000 1.107 114 L CA 1.060 55.898 54.840 -0.003 0.000 0.783 114 L CB -0.719 41.336 42.059 -0.007 0.000 0.919 114 L HN 0.353 nan 8.230 nan 0.000 0.442 115 R N 0.881 121.370 120.500 -0.018 0.000 2.073 115 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 115 R C 1.911 178.205 176.300 -0.010 0.000 1.134 115 R CA 1.902 57.992 56.100 -0.017 0.000 0.952 115 R CB -1.658 28.629 30.300 -0.021 0.000 0.850 115 R HN 0.324 nan 8.270 nan 0.000 0.433 116 I N 0.778 121.343 120.570 -0.009 0.000 2.143 116 I HA -0.329 3.840 4.170 -0.000 0.000 0.245 116 I C 2.213 178.329 176.117 -0.002 0.000 1.068 116 I CA 1.737 63.034 61.300 -0.005 0.000 1.326 116 I CB -0.252 37.746 38.000 -0.004 0.000 1.028 116 I HN 0.234 nan 8.210 nan 0.000 0.412 117 L N 0.479 121.701 121.223 -0.002 0.000 2.610 117 L HA 0.104 4.444 4.340 -0.000 0.000 0.232 117 L C 1.428 178.304 176.870 0.010 0.000 1.149 117 L CA 0.516 55.358 54.840 0.004 0.000 0.872 117 L CB -0.594 41.468 42.059 0.005 0.000 0.992 117 L HN 0.565 nan 8.230 nan 0.000 0.447 118 G N 1.181 109.984 108.800 0.005 0.000 2.176 118 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 118 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 118 G C -0.349 174.556 174.900 0.010 0.000 1.024 118 G CA 0.082 45.188 45.100 0.010 0.000 0.755 118 G HN 0.194 nan 8.290 nan 0.000 0.507 119 L N 1.100 122.316 121.223 -0.011 0.000 2.298 119 L HA 0.638 4.978 4.340 -0.000 0.000 0.284 119 L C -0.250 176.581 176.870 -0.065 0.000 1.013 119 L CA -1.307 53.504 54.840 -0.049 0.000 0.824 119 L CB 1.511 43.524 42.059 -0.077 0.000 1.221 119 L HN 0.164 nan 8.230 nan 0.000 0.418 120 D N 4.835 125.193 120.400 -0.069 0.000 2.325 120 D HA 0.572 5.212 4.640 -0.000 0.000 0.251 120 D C -0.965 175.279 176.300 -0.093 0.000 1.196 120 D CA 0.248 54.212 54.000 -0.059 0.000 0.866 120 D CB 1.366 42.147 40.800 -0.031 0.000 1.101 120 D HN 0.734 nan 8.370 nan 0.000 0.476 121 A N 4.336 127.113 122.820 -0.070 0.000 2.587 121 A HA 0.788 5.108 4.320 -0.000 0.000 0.293 121 A C -0.662 176.903 177.584 -0.032 0.000 1.087 121 A CA -0.804 51.192 52.037 -0.067 0.000 0.692 121 A CB 1.600 20.552 19.000 -0.079 0.000 1.291 121 A HN 0.580 nan 8.150 nan 0.000 0.407 122 R N 0.639 121.128 120.500 -0.018 0.000 2.837 122 R HA 0.624 4.964 4.340 -0.000 0.000 0.271 122 R C -2.883 173.426 176.300 0.015 0.000 0.993 122 R CA -1.988 54.110 56.100 -0.003 0.000 0.931 122 R CB 2.440 32.738 30.300 -0.004 0.000 1.206 122 R HN 0.549 nan 8.270 nan 0.000 0.474 123 P HA 0.027 nan 4.420 nan 0.000 0.272 123 P C -0.086 177.231 177.300 0.028 0.000 1.223 123 P CA -0.109 63.017 63.100 0.043 0.000 0.784 123 P CB 0.576 32.304 31.700 0.048 0.000 0.923 124 G N 1.519 110.337 108.800 0.030 0.000 2.664 124 G HA2 0.015 3.975 3.960 -0.000 0.000 0.242 124 G HA3 0.015 3.975 3.960 -0.000 0.000 0.242 124 G C 0.489 175.393 174.900 0.007 0.000 1.225 124 G CA -0.234 44.875 45.100 0.017 0.000 0.849 124 G HN 0.541 nan 8.290 nan 0.000 0.581 125 E N -0.683 119.518 120.200 0.002 0.000 2.372 125 E HA 0.115 4.465 4.350 -0.000 0.000 0.201 125 E C 0.729 177.324 176.600 -0.009 0.000 0.938 125 E CA -0.315 56.083 56.400 -0.003 0.000 0.944 125 E CB 0.245 29.945 29.700 -0.001 0.000 0.937 125 E HN 0.288 nan 8.360 nan 0.000 0.495 126 L N 2.460 123.677 121.223 -0.010 0.000 2.485 126 L HA 0.021 4.361 4.340 -0.000 0.000 0.275 126 L C 1.078 177.933 176.870 -0.025 0.000 1.207 126 L CA -0.197 54.635 54.840 -0.014 0.000 0.855 126 L CB 0.207 42.259 42.059 -0.012 0.000 1.114 126 L HN 0.106 nan 8.230 nan 0.000 0.485 127 N N 1.147 119.831 118.700 -0.027 0.000 2.395 127 N HA -0.042 4.698 4.740 -0.000 0.000 0.175 127 N C 0.380 175.865 175.510 -0.042 0.000 1.029 127 N CA 0.734 53.761 53.050 -0.037 0.000 0.897 127 N CB -0.182 38.286 38.487 -0.031 0.000 0.991 127 N HN 0.793 nan 8.380 nan 0.000 0.441 128 D N 0.635 121.014 120.400 -0.034 0.000 2.417 128 D HA 0.230 4.870 4.640 -0.000 0.000 0.250 128 D C 1.381 177.656 176.300 -0.041 0.000 1.166 128 D CA -0.071 53.908 54.000 -0.035 0.000 0.881 128 D CB 0.465 41.249 40.800 -0.026 0.000 1.164 128 D HN 0.067 nan 8.370 nan 0.000 0.467 129 V N -0.897 118.989 119.914 -0.048 0.000 3.577 129 V HA 0.309 4.429 4.120 -0.000 0.000 0.294 129 V C 1.127 177.197 176.094 -0.041 0.000 1.317 129 V CA 0.832 63.099 62.300 -0.055 0.000 1.169 129 V CB -0.054 31.728 31.823 -0.069 0.000 1.011 129 V HN 0.448 nan 8.190 nan 0.000 0.426 130 S N 0.958 116.639 115.700 -0.031 0.000 2.787 130 S HA 0.447 4.917 4.470 -0.000 0.000 0.255 130 S C 0.555 175.145 174.600 -0.016 0.000 1.051 130 S CA -0.384 57.802 58.200 -0.023 0.000 1.124 130 S CB 0.344 63.529 63.200 -0.025 0.000 1.104 130 S HN 0.594 nan 8.310 nan 0.000 0.623 131 I N 1.623 122.184 120.570 -0.015 0.000 2.779 131 I HA 0.291 4.461 4.170 -0.000 0.000 0.285 131 I C -1.481 174.634 176.117 -0.003 0.000 1.134 131 I CA -2.199 59.096 61.300 -0.009 0.000 1.398 131 I CB -0.801 37.194 38.000 -0.008 0.000 1.404 131 I HN -0.123 nan 8.210 nan 0.000 0.587 132 P HA -0.048 nan 4.420 nan 0.000 0.219 132 P C 0.442 177.752 177.300 0.016 0.000 1.150 132 P CA 1.193 64.300 63.100 0.010 0.000 0.814 132 P CB 0.185 31.892 31.700 0.012 0.000 0.787 133 V N -5.059 114.864 119.914 0.015 0.000 3.160 133 V HA 0.596 4.716 4.120 -0.000 0.000 0.310 133 V C 0.018 176.120 176.094 0.014 0.000 1.181 133 V CA -0.764 61.549 62.300 0.021 0.000 1.047 133 V CB 1.474 33.314 31.823 0.029 0.000 1.068 133 V HN -0.029 nan 8.190 nan 0.000 0.441 134 N N 0.243 118.953 118.700 0.017 0.000 2.850 134 N HA -0.151 4.589 4.740 -0.000 0.000 0.249 134 N C -0.005 175.506 175.510 0.001 0.000 1.060 134 N CA 1.336 54.394 53.050 0.012 0.000 0.825 134 N CB -0.881 37.611 38.487 0.010 0.000 1.132 134 N HN 0.912 nan 8.380 nan 0.000 0.564 135 K N 1.270 121.669 120.400 -0.003 0.000 2.326 135 K HA 0.137 4.457 4.320 -0.000 0.000 0.275 135 K C 1.356 177.944 176.600 -0.020 0.000 1.018 135 K CA -0.200 56.073 56.287 -0.023 0.000 0.962 135 K CB 0.755 33.233 32.500 -0.036 0.000 0.953 135 K HN 0.055 nan 8.250 nan 0.000 0.475 136 K N 0.594 120.966 120.400 -0.046 0.000 2.442 136 K HA -0.147 4.173 4.320 -0.000 0.000 0.200 136 K C 1.465 178.062 176.600 -0.005 0.000 1.045 136 K CA 1.785 58.052 56.287 -0.033 0.000 0.937 136 K CB -0.077 32.384 32.500 -0.066 0.000 0.757 136 K HN 0.707 nan 8.250 nan 0.000 0.474 137 T N -2.001 112.529 114.554 -0.042 0.000 3.044 137 T HA 0.045 4.395 4.350 -0.000 0.000 0.250 137 T C 0.397 175.187 174.700 0.150 0.000 1.081 137 T CA -0.274 61.866 62.100 0.067 0.000 1.040 137 T CB 0.165 68.966 68.868 -0.111 0.000 0.962 137 T HN -0.110 nan 8.240 nan 0.000 0.506 138 D N 1.383 121.831 120.400 0.080 0.000 2.283 138 D HA 0.376 5.016 4.640 -0.000 0.000 0.248 138 D C -0.265 176.094 176.300 0.099 0.000 1.072 138 D CA -0.524 53.526 54.000 0.083 0.000 0.929 138 D CB 1.105 41.933 40.800 0.047 0.000 1.182 138 D HN 0.137 nan 8.370 nan 0.000 0.433 139 I N 2.230 122.860 120.570 0.100 0.000 2.378 139 I HA 0.226 4.396 4.170 -0.000 0.000 0.291 139 I C -0.191 175.952 176.117 0.044 0.000 0.992 139 I CA -0.489 60.861 61.300 0.083 0.000 1.154 139 I CB 1.207 39.277 38.000 0.117 0.000 1.315 139 I HN 0.132 nan 8.210 nan 0.000 0.448 140 M N 5.523 125.135 119.600 0.020 0.000 2.227 140 M HA 0.419 4.899 4.480 -0.000 0.000 0.335 140 M C 0.085 176.358 176.300 -0.046 0.000 1.053 140 M CA -0.662 54.639 55.300 0.001 0.000 0.973 140 M CB 1.621 34.230 32.600 0.014 0.000 1.623 140 M HN 0.561 nan 8.290 nan 0.000 0.434 141 A N 3.082 125.836 122.820 -0.111 0.000 2.807 141 A HA 0.587 4.907 4.320 -0.000 0.000 0.307 141 A C 1.159 178.693 177.584 -0.082 0.000 1.532 141 A CA 0.569 52.470 52.037 -0.226 0.000 1.215 141 A CB -0.961 17.640 19.000 -0.665 0.000 1.127 141 A HN 1.184 nan 8.150 nan 0.000 0.543 142 G N 2.468 111.253 108.800 -0.025 0.000 2.561 142 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.289 142 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.289 142 G C 0.912 175.839 174.900 0.044 0.000 1.169 142 G CA 0.693 45.810 45.100 0.029 0.000 0.980 142 G HN 1.121 nan 8.290 nan 0.000 0.550 143 E N 0.568 120.811 120.200 0.072 0.000 2.358 143 E HA 0.144 4.494 4.350 -0.000 0.000 0.195 143 E C 0.424 177.073 176.600 0.081 0.000 1.010 143 E CA 0.631 57.071 56.400 0.067 0.000 0.856 143 E CB 0.057 29.797 29.700 0.066 0.000 0.795 143 E HN 0.285 nan 8.360 nan 0.000 0.504 144 K N 2.133 122.604 120.400 0.119 0.000 2.183 144 K HA 0.241 4.561 4.320 -0.000 0.000 0.274 144 K C -0.443 176.215 176.600 0.097 0.000 1.009 144 K CA -0.551 55.820 56.287 0.140 0.000 0.888 144 K CB 1.930 34.592 32.500 0.270 0.000 1.078 144 K HN -0.027 nan 8.250 nan 0.000 0.459 145 K N 3.733 124.184 120.400 0.085 0.000 2.322 145 K HA 0.130 4.450 4.320 -0.000 0.000 0.283 145 K C 0.854 177.506 176.600 0.086 0.000 1.042 145 K CA -0.017 56.312 56.287 0.070 0.000 0.958 145 K CB 0.306 32.844 32.500 0.063 0.000 0.984 145 K HN 0.686 nan 8.250 nan 0.000 0.473 146 I N 1.239 121.849 120.570 0.066 0.000 4.227 146 I HA 0.296 4.466 4.170 -0.000 0.000 0.334 146 I C 0.045 176.211 176.117 0.082 0.000 1.341 146 I CA -0.441 60.906 61.300 0.077 0.000 1.123 146 I CB 0.553 38.570 38.000 0.029 0.000 1.097 146 I HN 0.468 nan 8.210 nan 0.000 0.399 147 M N 1.394 121.042 119.600 0.080 0.000 2.471 147 M HA 0.646 5.126 4.480 -0.000 0.000 0.284 147 M C -1.530 174.810 176.300 0.067 0.000 1.203 147 M CA -0.384 54.966 55.300 0.084 0.000 0.915 147 M CB 2.520 35.203 32.600 0.139 0.000 1.734 147 M HN 0.144 nan 8.290 nan 0.000 0.485 148 G N 1.580 110.395 108.800 0.025 0.000 2.630 148 G HA2 0.946 4.906 3.960 -0.000 0.000 0.296 148 G HA3 0.946 4.906 3.960 -0.000 0.000 0.296 148 G C -1.995 172.851 174.900 -0.091 0.000 1.285 148 G CA -0.418 44.687 45.100 0.008 0.000 0.958 148 G HN 0.954 nan 8.290 nan 0.000 0.479 149 A N -1.141 121.630 122.820 -0.082 0.000 2.606 149 A HA 1.013 5.333 4.320 -0.000 0.000 0.293 149 A C -0.492 176.996 177.584 -0.159 0.000 1.082 149 A CA 0.081 51.942 52.037 -0.293 0.000 0.685 149 A CB 1.433 20.351 19.000 -0.137 0.000 1.284 149 A HN 2.324 nan 8.150 nan 0.000 0.408 150 A N -0.459 122.061 122.820 -0.499 0.000 2.564 150 A HA 1.036 5.356 4.320 -0.000 0.000 0.288 150 A C -0.097 177.339 177.584 -0.247 0.000 1.164 150 A CA -0.226 51.719 52.037 -0.152 0.000 0.712 150 A CB 1.439 20.351 19.000 -0.148 0.000 1.303 150 A HN 2.580 nan 8.150 nan 0.000 0.418 151 G N -1.863 107.025 108.800 0.147 0.000 2.576 151 G HA2 0.836 4.796 3.960 -0.000 0.000 0.290 151 G HA3 0.836 4.796 3.960 -0.000 0.000 0.290 151 G C -1.034 173.961 174.900 0.159 0.000 1.442 151 G CA 0.338 45.480 45.100 0.070 0.000 0.792 151 G HN 2.097 nan 8.290 nan 0.000 0.491 152 A N -0.203 122.643 122.820 0.044 0.000 2.587 152 A HA 0.902 5.222 4.320 -0.000 0.000 0.293 152 A C -0.948 176.677 177.584 0.069 0.000 1.087 152 A CA -0.608 51.489 52.037 0.100 0.000 0.692 152 A CB 1.673 20.795 19.000 0.203 0.000 1.291 152 A HN 0.777 nan 8.150 nan 0.000 0.407 153 M N 1.317 121.038 119.600 0.202 0.000 2.326 153 M HA 0.507 4.987 4.480 -0.000 0.000 0.292 153 M C -0.376 176.085 176.300 0.269 0.000 1.081 153 M CA -0.328 55.106 55.300 0.223 0.000 0.919 153 M CB 2.647 35.343 32.600 0.160 0.000 1.634 153 M HN 0.916 nan 8.290 nan 0.000 0.451 154 R N -0.198 120.475 120.500 0.289 0.000 2.885 154 R HA 0.824 5.164 4.340 -0.000 0.000 0.260 154 R C -0.510 175.879 176.300 0.149 0.000 1.107 154 R CA -1.228 54.988 56.100 0.194 0.000 0.978 154 R CB 0.545 30.943 30.300 0.163 0.000 1.227 154 R HN 0.436 nan 8.270 nan 0.000 0.473 155 K N 0.573 121.035 120.400 0.103 0.000 2.402 155 K HA 0.350 4.670 4.320 -0.000 0.000 0.279 155 K C 1.106 177.774 176.600 0.112 0.000 1.082 155 K CA 0.516 56.852 56.287 0.081 0.000 1.080 155 K CB -1.081 31.445 32.500 0.043 0.000 0.899 155 K HN 1.098 nan 8.250 nan 0.000 0.469 156 G N -0.682 108.215 108.800 0.161 0.000 2.253 156 G HA2 0.328 4.288 3.960 -0.000 0.000 0.209 156 G HA3 0.328 4.288 3.960 -0.000 0.000 0.209 156 G C 0.270 175.423 174.900 0.421 0.000 0.997 156 G CA 0.356 45.644 45.100 0.313 0.000 0.640 156 G HN 2.192 nan 8.290 nan 0.000 0.496 157 A N -1.565 121.418 122.820 0.272 0.000 2.594 157 A HA 1.064 5.384 4.320 -0.000 0.000 0.296 157 A C -0.554 177.169 177.584 0.232 0.000 1.061 157 A CA 0.798 52.954 52.037 0.199 0.000 0.689 157 A CB 0.926 20.055 19.000 0.215 0.000 1.280 157 A HN 1.878 nan 8.150 nan 0.000 0.406 158 K N 0.165 120.643 120.400 0.131 0.000 2.508 158 K HA 0.863 5.183 4.320 -0.000 0.000 0.260 158 K C -1.672 174.880 176.600 -0.081 0.000 0.949 158 K CA -0.223 56.120 56.287 0.095 0.000 0.834 158 K CB 1.711 34.234 32.500 0.038 0.000 1.365 158 K HN 2.045 nan 8.250 nan 0.000 0.437 159 L N 0.788 121.830 121.223 -0.302 0.000 2.362 159 L HA 0.931 5.271 4.340 -0.000 0.000 0.275 159 L C -1.376 175.427 176.870 -0.112 0.000 0.998 159 L CA -0.404 54.225 54.840 -0.352 0.000 0.820 159 L CB 1.718 43.264 42.059 -0.854 0.000 1.270 159 L HN 0.878 nan 8.230 nan 0.000 0.415 160 W N 5.384 126.545 121.300 -0.231 0.000 2.998 160 W HA 0.656 5.315 4.660 -0.000 0.000 0.335 160 W C -1.501 174.930 176.519 -0.148 0.000 1.110 160 W CA -0.300 56.879 57.345 -0.277 0.000 1.230 160 W CB 1.144 30.398 29.460 -0.343 0.000 1.405 160 W HN 0.834 nan 8.180 nan 0.000 0.493 161 H N 2.990 121.525 119.070 -0.893 0.000 2.894 161 H HA 0.916 5.472 4.556 -0.000 0.000 0.367 161 H C -1.404 173.124 175.328 -1.333 0.000 1.144 161 H CA -0.991 54.504 56.048 -0.922 0.000 1.180 161 H CB 1.568 31.108 29.762 -0.369 0.000 1.758 161 H HN 0.586 nan 8.280 nan 0.000 0.541 162 A N 1.818 123.786 122.820 -1.421 0.000 2.469 162 A HA 0.908 5.228 4.320 -0.000 0.000 0.299 162 A C -1.109 175.966 177.584 -0.848 0.000 1.098 162 A CA -0.581 50.733 52.037 -1.204 0.000 0.737 162 A CB 1.428 19.606 19.000 -1.369 0.000 1.312 162 A HN 1.270 nan 8.150 nan 0.000 0.414 163 A N 1.142 123.699 122.820 -0.438 0.000 2.330 163 A HA 0.694 5.014 4.320 -0.000 0.000 0.313 163 A C -0.599 176.912 177.584 -0.122 0.000 1.124 163 A CA -0.270 51.586 52.037 -0.302 0.000 0.774 163 A CB 0.788 19.703 19.000 -0.142 0.000 1.198 163 A HN 1.119 nan 8.150 nan 0.000 0.465 164 M N 4.091 123.679 119.600 -0.021 0.000 2.149 164 M HA 0.486 4.966 4.480 -0.000 0.000 0.342 164 M C -1.358 174.964 176.300 0.035 0.000 1.068 164 M CA -0.656 54.700 55.300 0.094 0.000 0.991 164 M CB 0.606 33.364 32.600 0.263 0.000 1.596 164 M HN 0.633 nan 8.290 nan 0.000 0.439 165 L N 6.054 127.307 121.223 0.049 0.000 2.500 165 L HA 0.124 4.463 4.340 -0.000 0.000 0.272 165 L C 0.405 177.309 176.870 0.057 0.000 1.149 165 L CA -0.530 54.334 54.840 0.041 0.000 0.897 165 L CB 0.259 42.366 42.059 0.079 0.000 1.178 165 L HN 0.711 nan 8.230 nan 0.000 0.473 166 V N 1.774 121.696 119.914 0.014 0.000 2.911 166 V HA -0.017 4.102 4.120 -0.000 0.000 0.237 166 V C 0.587 176.769 176.094 0.146 0.000 1.156 166 V CA 0.621 62.966 62.300 0.074 0.000 1.180 166 V CB -0.118 31.748 31.823 0.071 0.000 0.932 166 V HN 1.076 nan 8.190 nan 0.000 0.483 167 H N -2.120 116.978 119.070 0.047 0.000 3.237 167 H HA 0.441 4.997 4.556 -0.000 0.000 0.224 167 H C -0.037 175.326 175.328 0.058 0.000 1.370 167 H CA -0.244 55.834 56.048 0.050 0.000 1.112 167 H CB -0.888 28.896 29.762 0.036 0.000 2.482 167 H HN 0.056 nan 8.280 nan 0.000 0.561 168 T N 1.088 115.600 114.554 -0.070 0.000 2.903 168 T HA -0.060 4.290 4.350 -0.000 0.000 0.314 168 T C 0.224 174.985 174.700 0.102 0.000 1.078 168 T CA 0.206 62.299 62.100 -0.011 0.000 1.114 168 T CB 0.498 69.382 68.868 0.026 0.000 0.987 168 T HN 0.525 nan 8.240 nan 0.000 0.548 169 D N 2.381 122.878 120.400 0.161 0.000 2.402 169 D HA 0.077 4.717 4.640 -0.000 0.000 0.235 169 D C 1.099 177.502 176.300 0.171 0.000 1.226 169 D CA -0.085 54.018 54.000 0.172 0.000 0.918 169 D CB 0.066 40.987 40.800 0.202 0.000 1.043 169 D HN 0.421 nan 8.370 nan 0.000 0.506 170 L N 2.436 123.732 121.223 0.120 0.000 2.456 170 L HA -0.057 4.283 4.340 -0.000 0.000 0.224 170 L C 1.570 178.477 176.870 0.061 0.000 1.148 170 L CA 0.517 55.418 54.840 0.102 0.000 0.825 170 L CB 0.031 42.139 42.059 0.082 0.000 0.937 170 L HN 0.294 nan 8.230 nan 0.000 0.450 171 D N -0.190 120.239 120.400 0.048 0.000 2.216 171 D HA -0.106 4.534 4.640 -0.000 0.000 0.208 171 D C 2.118 178.400 176.300 -0.031 0.000 0.960 171 D CA 0.928 54.935 54.000 0.011 0.000 0.861 171 D CB 0.225 41.038 40.800 0.021 0.000 0.985 171 D HN 0.311 nan 8.370 nan 0.000 0.493 172 M N 0.819 120.399 119.600 -0.032 0.000 2.319 172 M HA 0.002 4.482 4.480 -0.000 0.000 0.265 172 M C 1.919 177.990 176.300 -0.382 0.000 1.068 172 M CA 0.784 55.998 55.300 -0.144 0.000 1.118 172 M CB 0.198 32.733 32.600 -0.109 0.000 1.395 172 M HN -0.046 nan 8.290 nan 0.000 0.435 173 L N -0.705 120.374 121.223 -0.240 0.000 2.275 173 L HA -0.072 4.268 4.340 -0.000 0.000 0.215 173 L C 1.774 178.590 176.870 -0.089 0.000 1.119 173 L CA 1.070 55.831 54.840 -0.132 0.000 0.790 173 L CB -0.147 42.034 42.059 0.203 0.000 0.919 173 L HN 0.307 nan 8.230 nan 0.000 0.443 174 S N -0.076 115.567 115.700 -0.094 0.000 2.371 174 S HA 0.086 4.556 4.470 -0.000 0.000 0.221 174 S C 2.001 176.502 174.600 -0.164 0.000 1.036 174 S CA 0.788 58.934 58.200 -0.090 0.000 0.965 174 S CB -0.050 63.113 63.200 -0.061 0.000 0.845 174 S HN 0.623 nan 8.310 nan 0.000 0.475 175 A N 0.263 122.938 122.820 -0.243 0.000 2.186 175 A HA 0.016 4.336 4.320 -0.000 0.000 0.219 175 A C 1.917 179.182 177.584 -0.532 0.000 1.159 175 A CA 1.095 52.872 52.037 -0.434 0.000 0.680 175 A CB -0.285 18.355 19.000 -0.601 0.000 0.787 175 A HN 0.370 nan 8.150 nan 0.000 0.467 176 V N -1.430 118.292 119.914 -0.320 0.000 3.572 176 V HA 0.319 4.439 4.120 -0.000 0.000 0.260 176 V C 0.574 176.612 176.094 -0.093 0.000 1.324 176 V CA 0.313 62.486 62.300 -0.211 0.000 1.068 176 V CB 0.115 31.808 31.823 -0.216 0.000 0.837 176 V HN 0.427 nan 8.190 nan 0.000 0.450 194 E N 1.129 121.339 120.200 0.017 0.000 2.511 194 E HA 0.310 4.660 4.350 -0.000 0.000 0.196 194 E C 1.832 178.452 176.600 0.033 0.000 1.066 194 E CA 1.615 58.027 56.400 0.020 0.000 0.871 194 E CB -0.496 29.212 29.700 0.013 0.000 0.863 194 E HN 1.133 nan 8.360 nan 0.000 0.520 195 R N -0.659 119.864 120.500 0.039 0.000 2.446 195 R HA 0.562 4.902 4.340 -0.000 0.000 0.254 195 R C 0.812 177.152 176.300 0.067 0.000 0.918 195 R CA 0.666 56.795 56.100 0.048 0.000 1.069 195 R CB -0.316 30.006 30.300 0.036 0.000 1.194 195 R HN 0.289 nan 8.270 nan 0.000 0.534 196 V N 0.156 120.113 119.914 0.072 0.000 2.769 196 V HA 0.929 5.049 4.120 -0.000 0.000 0.312 196 V C -0.038 176.127 176.094 0.118 0.000 1.058 196 V CA -0.610 61.747 62.300 0.094 0.000 0.952 196 V CB 1.630 33.506 31.823 0.087 0.000 1.019 196 V HN 0.627 nan 8.190 nan 0.000 0.445 197 A N 2.842 125.761 122.820 0.164 0.000 2.594 197 A HA 0.714 5.034 4.320 -0.000 0.000 0.291 197 A C -0.907 176.819 177.584 0.238 0.000 1.105 197 A CA -0.825 51.340 52.037 0.213 0.000 0.694 197 A CB 1.311 20.525 19.000 0.357 0.000 1.291 197 A HN 0.826 nan 8.150 nan 0.000 0.410 198 N N -0.591 118.244 118.700 0.224 0.000 2.495 198 N HA 0.402 5.142 4.740 -0.000 0.000 0.280 198 N C 1.122 176.836 175.510 0.339 0.000 1.168 198 N CA -0.668 52.511 53.050 0.215 0.000 0.978 198 N CB 1.593 40.175 38.487 0.158 0.000 1.191 198 N HN 0.292 nan 8.380 nan 0.000 0.497 199 V N 0.358 120.420 119.914 0.247 0.000 2.469 199 V HA -0.254 3.865 4.120 -0.000 0.000 0.251 199 V C 2.210 178.474 176.094 0.285 0.000 1.064 199 V CA 2.195 64.642 62.300 0.244 0.000 1.066 199 V CB -1.055 30.845 31.823 0.129 0.000 0.667 199 V HN 0.925 nan 8.190 nan 0.000 0.461 200 T N -3.136 111.543 114.554 0.208 0.000 2.942 200 T HA -0.146 4.204 4.350 -0.000 0.000 0.265 200 T C 1.524 176.282 174.700 0.098 0.000 1.062 200 T CA 0.943 63.129 62.100 0.143 0.000 1.139 200 T CB -0.417 68.518 68.868 0.111 0.000 0.883 200 T HN 0.374 nan 8.240 nan 0.000 0.468 201 D N 1.226 121.661 120.400 0.059 0.000 2.263 201 D HA -0.144 4.496 4.640 -0.000 0.000 0.193 201 D C 1.332 177.470 176.300 -0.269 0.000 1.013 201 D CA 1.442 55.348 54.000 -0.156 0.000 0.892 201 D CB -0.342 40.273 40.800 -0.309 0.000 0.909 201 D HN 0.523 nan 8.370 nan 0.000 0.449 202 F N -0.456 119.513 119.950 0.032 0.000 2.387 202 F HA 0.082 4.609 4.527 -0.000 0.000 0.278 202 F C 1.106 176.919 175.800 0.022 0.000 1.010 202 F CA -0.092 57.924 58.000 0.026 0.000 1.236 202 F CB -0.085 38.932 39.000 0.029 0.000 1.137 202 F HN -0.252 nan 8.300 nan 0.000 0.604 203 V N -1.442 118.616 119.914 0.239 0.000 2.715 203 V HA 0.450 4.570 4.120 -0.000 0.000 0.310 203 V C -1.142 175.005 176.094 0.089 0.000 1.054 203 V CA -1.018 61.359 62.300 0.129 0.000 0.928 203 V CB 1.812 33.697 31.823 0.104 0.000 1.007 203 V HN 0.090 nan 8.190 nan 0.000 0.437 204 D N 2.417 122.849 120.400 0.054 0.000 2.494 204 D HA 0.505 5.145 4.640 -0.000 0.000 0.217 204 D C -0.611 175.704 176.300 0.024 0.000 1.153 204 D CA 0.262 54.282 54.000 0.033 0.000 0.954 204 D CB 0.429 41.240 40.800 0.018 0.000 1.034 204 D HN 0.524 nan 8.370 nan 0.000 0.518 205 V N 2.018 121.950 119.914 0.029 0.000 3.049 205 V HA 0.465 4.585 4.120 -0.000 0.000 0.309 205 V C 0.175 176.278 176.094 0.015 0.000 1.148 205 V CA -1.012 61.299 62.300 0.018 0.000 0.990 205 V CB 2.098 33.936 31.823 0.025 0.000 1.039 205 V HN 0.555 nan 8.190 nan 0.000 0.430 206 S N 2.224 117.922 115.700 -0.004 0.000 2.672 206 S HA 0.554 5.024 4.470 -0.000 0.000 0.276 206 S C 1.054 175.661 174.600 0.010 0.000 1.207 206 S CA -0.615 57.581 58.200 -0.007 0.000 1.002 206 S CB 0.995 64.177 63.200 -0.031 0.000 0.998 206 S HN 0.546 nan 8.310 nan 0.000 0.542 207 I N 0.596 121.191 120.570 0.042 0.000 2.248 207 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 207 I C 1.715 177.791 176.117 -0.068 0.000 1.107 207 I CA 1.497 62.809 61.300 0.021 0.000 1.373 207 I CB -0.405 37.630 38.000 0.058 0.000 1.055 207 I HN 0.646 nan 8.210 nan 0.000 0.418 208 D N 0.518 120.874 120.400 -0.072 0.000 2.183 208 D HA -0.125 4.515 4.640 -0.000 0.000 0.203 208 D C 2.115 178.338 176.300 -0.129 0.000 0.969 208 D CA 0.974 54.902 54.000 -0.119 0.000 0.842 208 D CB -0.057 40.690 40.800 -0.088 0.000 0.957 208 D HN 0.438 nan 8.370 nan 0.000 0.484 209 E N 0.142 120.291 120.200 -0.085 0.000 2.072 209 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 209 E C 2.266 178.813 176.600 -0.089 0.000 0.985 209 E CA 0.479 56.835 56.400 -0.073 0.000 0.801 209 E CB 0.229 29.905 29.700 -0.040 0.000 0.750 209 E HN 0.069 nan 8.360 nan 0.000 0.452 210 V N 1.488 121.351 119.914 -0.084 0.000 2.295 210 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 210 V C 2.472 178.453 176.094 -0.188 0.000 1.049 210 V CA 1.843 64.090 62.300 -0.088 0.000 1.024 210 V CB -0.552 31.247 31.823 -0.040 0.000 0.648 210 V HN 0.227 nan 8.190 nan 0.000 0.447 211 R N 0.407 120.720 120.500 -0.312 0.000 2.083 211 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 211 R C 2.185 178.173 176.300 -0.520 0.000 1.137 211 R CA 2.117 57.815 56.100 -0.669 0.000 0.951 211 R CB -0.315 29.486 30.300 -0.831 0.000 0.851 211 R HN 0.529 nan 8.270 nan 0.000 0.434 212 N N 0.578 119.097 118.700 -0.303 0.000 2.142 212 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 212 N C 1.597 177.047 175.510 -0.101 0.000 1.023 212 N CA 1.489 54.429 53.050 -0.183 0.000 0.852 212 N CB -0.434 37.980 38.487 -0.122 0.000 0.998 212 N HN 0.315 nan 8.380 nan 0.000 0.424 213 A N 0.905 123.675 122.820 -0.085 0.000 1.972 213 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 213 A C 2.329 179.919 177.584 0.009 0.000 1.169 213 A CA 0.880 52.898 52.037 -0.031 0.000 0.635 213 A CB -0.630 18.354 19.000 -0.027 0.000 0.810 213 A HN 0.213 nan 8.150 nan 0.000 0.446 214 L N -0.685 120.527 121.223 -0.018 0.000 2.109 214 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 214 L C 2.408 179.412 176.870 0.224 0.000 1.086 214 L CA 0.882 55.785 54.840 0.106 0.000 0.760 214 L CB -0.396 41.626 42.059 -0.062 0.000 0.910 214 L HN 0.372 nan 8.230 nan 0.000 0.437 215 I N -0.328 120.305 120.570 0.105 0.000 2.179 215 I HA -0.329 3.840 4.170 -0.000 0.000 0.242 215 I C 2.836 179.078 176.117 0.209 0.000 1.088 215 I CA 1.379 62.769 61.300 0.149 0.000 1.357 215 I CB -0.346 37.691 38.000 0.060 0.000 1.051 215 I HN 0.265 nan 8.210 nan 0.000 0.409 216 R N 1.189 121.764 120.500 0.126 0.000 2.075 216 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 216 R C 2.311 178.677 176.300 0.111 0.000 1.126 216 R CA 1.641 57.806 56.100 0.109 0.000 0.963 216 R CB -0.529 29.803 30.300 0.053 0.000 0.858 216 R HN 0.377 nan 8.270 nan 0.000 0.435 217 G N -0.140 108.724 108.800 0.107 0.000 2.402 217 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 217 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 217 G C 1.135 176.041 174.900 0.010 0.000 1.162 217 G CA 0.384 45.505 45.100 0.036 0.000 0.777 217 G HN 0.288 nan 8.290 nan 0.000 0.539 218 F N 1.562 121.539 119.950 0.045 0.000 2.259 218 F HA 0.028 4.555 4.527 -0.000 0.000 0.298 218 F C 2.990 178.905 175.800 0.192 0.000 1.088 218 F CA 1.318 59.374 58.000 0.094 0.000 1.358 218 F CB 0.109 39.167 39.000 0.096 0.000 1.040 218 F HN 0.073 nan 8.300 nan 0.000 0.505 219 S N -0.473 115.461 115.700 0.389 0.000 2.406 219 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 219 S C 1.946 176.609 174.600 0.104 0.000 1.020 219 S CA 1.300 59.675 58.200 0.292 0.000 0.965 219 S CB -0.325 63.047 63.200 0.287 0.000 0.798 219 S HN 0.617 nan 8.310 nan 0.000 0.488 220 E N 0.514 120.746 120.200 0.053 0.000 2.251 220 E HA 0.012 4.362 4.350 -0.000 0.000 0.194 220 E C 1.531 178.017 176.600 -0.191 0.000 0.964 220 E CA 0.894 57.281 56.400 -0.022 0.000 0.868 220 E CB -0.672 29.031 29.700 0.006 0.000 0.828 220 E HN 0.205 nan 8.360 nan 0.000 0.481 221 T N 2.077 116.515 114.554 -0.194 0.000 2.684 221 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 221 T C 1.808 176.275 174.700 -0.388 0.000 1.036 221 T CA 1.296 63.215 62.100 -0.302 0.000 1.148 221 T CB -0.105 68.578 68.868 -0.310 0.000 0.863 221 T HN 0.149 nan 8.240 nan 0.000 0.436 222 L N -0.298 120.790 121.223 -0.224 0.000 2.509 222 L HA 0.135 4.475 4.340 -0.000 0.000 0.222 222 L C -0.017 176.803 176.870 -0.083 0.000 1.123 222 L CA 0.143 54.908 54.840 -0.125 0.000 0.856 222 L CB -0.347 41.752 42.059 0.067 0.000 0.985 222 L HN 0.413 nan 8.230 nan 0.000 0.456 223 H N 0.543 119.601 119.070 -0.021 0.000 2.882 223 H HA -0.044 4.512 4.556 -0.000 0.000 0.340 223 H C -0.510 174.758 175.328 -0.099 0.000 1.195 223 H CA 0.555 56.575 56.048 -0.046 0.000 1.152 223 H CB -1.789 27.949 29.762 -0.040 0.000 1.590 223 H HN 0.259 nan 8.280 nan 0.000 0.421 224 I N -0.405 120.127 120.570 -0.062 0.000 2.644 224 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 224 I C 0.252 176.165 176.117 -0.340 0.000 1.180 224 I CA -0.305 60.809 61.300 -0.309 0.000 1.040 224 I CB 2.187 39.782 38.000 -0.676 0.000 1.255 224 I HN 0.386 nan 8.210 nan 0.000 0.422 225 D N 6.608 126.850 120.400 -0.263 0.000 2.393 225 D HA 0.482 5.122 4.640 -0.000 0.000 0.232 225 D C -0.721 175.470 176.300 -0.181 0.000 1.192 225 D CA -0.232 53.682 54.000 -0.142 0.000 0.882 225 D CB 0.311 41.074 40.800 -0.062 0.000 1.038 225 D HN 0.243 nan 8.370 nan 0.000 0.499 226 F N 1.287 121.272 119.950 0.058 0.000 2.438 226 F HA 0.406 4.933 4.527 -0.000 0.000 0.356 226 F C 1.253 177.080 175.800 0.045 0.000 1.099 226 F CA -0.416 57.618 58.000 0.057 0.000 1.185 226 F CB 1.344 40.388 39.000 0.074 0.000 1.115 226 F HN 0.293 nan 8.300 nan 0.000 0.526 227 R N 1.881 122.511 120.500 0.216 0.000 2.534 227 R HA 0.237 4.577 4.340 -0.000 0.000 0.301 227 R C -0.720 175.648 176.300 0.114 0.000 0.961 227 R CA -1.247 54.929 56.100 0.127 0.000 0.871 227 R CB 1.752 32.096 30.300 0.073 0.000 1.170 227 R HN 0.538 nan 8.270 nan 0.000 0.446 228 E N 2.006 122.255 120.200 0.083 0.000 3.025 228 E HA -0.186 4.164 4.350 -0.000 0.000 0.248 228 E C -0.671 175.957 176.600 0.047 0.000 0.938 228 E CA 0.983 57.417 56.400 0.057 0.000 0.958 228 E CB 0.165 29.886 29.700 0.034 0.000 0.898 228 E HN 0.284 nan 8.360 nan 0.000 0.537 229 D N 1.806 122.232 120.400 0.044 0.000 2.525 229 D HA 0.447 5.087 4.640 -0.000 0.000 0.249 229 D C -0.650 175.652 176.300 0.004 0.000 1.072 229 D CA -0.346 53.669 54.000 0.026 0.000 1.067 229 D CB 1.317 42.138 40.800 0.035 0.000 1.282 229 D HN 0.500 nan 8.370 nan 0.000 0.587 230 T N -1.852 112.698 114.554 -0.007 0.000 2.938 230 T HA 0.530 4.880 4.350 -0.000 0.000 0.285 230 T C 0.541 175.221 174.700 -0.033 0.000 1.028 230 T CA -0.805 61.279 62.100 -0.028 0.000 1.005 230 T CB 0.751 69.603 68.868 -0.026 0.000 1.157 230 T HN 0.373 nan 8.240 nan 0.000 0.550 231 I N 2.487 123.021 120.570 -0.060 0.000 2.588 231 I HA 0.253 4.423 4.170 -0.000 0.000 0.283 231 I C 1.041 177.145 176.117 -0.022 0.000 1.119 231 I CA -0.176 61.092 61.300 -0.054 0.000 1.419 231 I CB 0.902 38.842 38.000 -0.099 0.000 1.394 231 I HN 1.028 nan 8.210 nan 0.000 0.562 232 T N 2.424 116.973 114.554 -0.008 0.000 2.868 232 T HA 0.288 4.638 4.350 -0.000 0.000 0.292 232 T C 1.291 175.993 174.700 0.004 0.000 1.028 232 T CA 0.091 62.189 62.100 -0.004 0.000 1.059 232 T CB 1.488 70.352 68.868 -0.007 0.000 0.991 232 T HN 0.766 nan 8.240 nan 0.000 0.531 233 E N 1.285 121.487 120.200 0.003 0.000 2.097 233 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 233 E C 2.478 179.084 176.600 0.011 0.000 1.000 233 E CA 2.720 59.124 56.400 0.008 0.000 0.804 233 E CB -1.698 28.004 29.700 0.002 0.000 0.740 233 E HN 1.014 nan 8.360 nan 0.000 0.454 234 K N 0.814 121.217 120.400 0.004 0.000 2.002 234 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 234 K C 2.189 178.798 176.600 0.014 0.000 1.048 234 K CA 1.691 57.980 56.287 0.004 0.000 0.930 234 K CB -0.808 31.688 32.500 -0.006 0.000 0.714 234 K HN 0.689 nan 8.250 nan 0.000 0.438 235 E N -0.230 119.983 120.200 0.020 0.000 2.097 235 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 235 E C 2.277 178.917 176.600 0.067 0.000 1.000 235 E CA 1.467 57.891 56.400 0.040 0.000 0.804 235 E CB -0.014 29.711 29.700 0.041 0.000 0.740 235 E HN 0.679 nan 8.360 nan 0.000 0.454 236 E N 0.520 120.760 120.200 0.067 0.000 2.112 236 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 236 E C 2.008 178.640 176.600 0.053 0.000 0.979 236 E CA 1.303 57.763 56.400 0.100 0.000 0.814 236 E CB -0.145 29.604 29.700 0.082 0.000 0.762 236 E HN 0.135 nan 8.360 nan 0.000 0.460 237 S N -0.290 115.428 115.700 0.030 0.000 2.368 237 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 237 S C 2.012 176.617 174.600 0.008 0.000 1.029 237 S CA 1.102 59.311 58.200 0.016 0.000 0.988 237 S CB -0.477 62.729 63.200 0.010 0.000 0.838 237 S HN 0.330 nan 8.310 nan 0.000 0.462 238 L N 2.123 123.351 121.223 0.008 0.000 1.994 238 L HA 0.135 4.474 4.340 -0.000 0.000 0.208 238 L C 2.764 179.627 176.870 -0.012 0.000 1.071 238 L CA 2.049 56.889 54.840 -0.001 0.000 0.745 238 L CB -1.322 40.737 42.059 -0.001 0.000 0.892 238 L HN 0.382 nan 8.230 nan 0.000 0.431 239 A N -0.230 122.578 122.820 -0.019 0.000 1.892 239 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 239 A C 2.641 180.156 177.584 -0.115 0.000 1.188 239 A CA 2.984 54.958 52.037 -0.105 0.000 0.631 239 A CB -1.106 17.799 19.000 -0.159 0.000 0.822 239 A HN 0.511 nan 8.150 nan 0.000 0.447 240 R N -0.171 120.288 120.500 -0.069 0.000 2.081 240 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 240 R C 2.056 178.385 176.300 0.049 0.000 1.131 240 R CA 2.040 58.131 56.100 -0.015 0.000 0.960 240 R CB -1.338 28.962 30.300 -0.000 0.000 0.856 240 R HN 0.822 nan 8.270 nan 0.000 0.436 241 E N 0.339 120.549 120.200 0.017 0.000 2.058 241 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 241 E C 2.123 178.726 176.600 0.007 0.000 0.997 241 E CA 1.505 57.910 56.400 0.009 0.000 0.801 241 E CB -0.178 29.520 29.700 -0.003 0.000 0.746 241 E HN 0.592 nan 8.360 nan 0.000 0.450 242 L N -0.066 121.169 121.223 0.020 0.000 2.093 242 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 242 L C 2.424 179.365 176.870 0.120 0.000 1.085 242 L CA 0.787 55.656 54.840 0.048 0.000 0.755 242 L CB -0.418 41.701 42.059 0.100 0.000 0.904 242 L HN 0.231 nan 8.230 nan 0.000 0.435 243 F N 1.289 121.220 119.950 -0.032 0.000 2.084 243 F HA -0.213 4.314 4.527 -0.000 0.000 0.296 243 F C 2.259 178.045 175.800 -0.023 0.000 1.111 243 F CA 1.673 59.659 58.000 -0.024 0.000 1.224 243 F CB -0.247 38.680 39.000 -0.121 0.000 0.991 243 F HN 0.092 nan 8.300 nan 0.000 0.471 244 D N 0.710 121.065 120.400 -0.075 0.000 2.092 244 D HA -0.190 4.450 4.640 -0.000 0.000 0.193 244 D C 2.374 178.560 176.300 -0.191 0.000 0.994 244 D CA 2.377 56.275 54.000 -0.170 0.000 0.828 244 D CB -0.638 40.144 40.800 -0.030 0.000 0.963 244 D HN 0.422 nan 8.370 nan 0.000 0.450 245 K N 0.846 121.170 120.400 -0.128 0.000 2.228 245 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 245 K C 1.885 178.382 176.600 -0.171 0.000 1.051 245 K CA 1.330 57.543 56.287 -0.124 0.000 0.960 245 K CB 0.102 32.548 32.500 -0.090 0.000 0.743 245 K HN 0.184 nan 8.250 nan 0.000 0.458 246 K N -2.462 117.795 120.400 -0.239 0.000 2.572 246 K HA 0.216 4.536 4.320 -0.000 0.000 0.234 246 K C 1.723 178.062 176.600 -0.434 0.000 1.374 246 K CA 0.039 56.078 56.287 -0.414 0.000 0.771 246 K CB 0.160 32.229 32.500 -0.718 0.000 1.738 246 K HN 0.123 nan 8.250 nan 0.000 0.388 247 Y N 1.902 121.950 120.300 -0.420 0.000 2.384 247 Y HA -0.172 4.378 4.550 -0.000 0.000 0.289 247 Y C 2.261 178.117 175.900 -0.073 0.000 1.152 247 Y CA 1.687 59.692 58.100 -0.157 0.000 1.258 247 Y CB 0.011 38.469 38.460 -0.003 0.000 0.979 247 Y HN 0.256 nan 8.280 nan 0.000 0.549 248 S N -1.283 114.229 115.700 -0.313 0.000 2.593 248 S HA 0.031 4.501 4.470 -0.000 0.000 0.217 248 S C 0.815 175.289 174.600 -0.211 0.000 0.966 248 S CA 0.081 57.977 58.200 -0.508 0.000 0.914 248 S CB -0.900 61.490 63.200 -1.350 0.000 0.776 248 S HN 0.307 nan 8.310 nan 0.000 0.523 249 T N -1.008 113.487 114.554 -0.098 0.000 2.929 249 T HA 0.465 4.815 4.350 -0.000 0.000 0.284 249 T C 0.423 175.142 174.700 0.032 0.000 1.014 249 T CA -0.775 61.303 62.100 -0.038 0.000 1.051 249 T CB 1.596 70.442 68.868 -0.035 0.000 1.028 249 T HN 0.140 nan 8.240 nan 0.000 0.485 250 E N 0.253 120.456 120.200 0.006 0.000 2.427 250 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 250 E C 1.509 178.103 176.600 -0.010 0.000 1.028 250 E CA 0.367 56.767 56.400 -0.000 0.000 0.864 250 E CB 0.151 29.843 29.700 -0.013 0.000 0.813 250 E HN 0.736 nan 8.360 nan 0.000 0.514 251 E N 0.476 120.680 120.200 0.007 0.000 2.051 251 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 251 E C 1.496 178.111 176.600 0.024 0.000 0.991 251 E CA 1.184 57.588 56.400 0.007 0.000 0.799 251 E CB -0.230 29.484 29.700 0.023 0.000 0.748 251 E HN 0.418 nan 8.360 nan 0.000 0.449 252 W N 1.156 122.376 121.300 -0.134 0.000 2.408 252 W HA -0.109 4.551 4.660 -0.000 0.000 0.311 252 W C 1.226 177.652 176.519 -0.155 0.000 1.190 252 W CA 1.383 58.623 57.345 -0.175 0.000 1.321 252 W CB -0.311 29.013 29.460 -0.227 0.000 1.143 252 W HN 0.051 nan 8.180 nan 0.000 0.501 253 N N -0.377 118.219 118.700 -0.174 0.000 2.409 253 N HA -0.120 4.620 4.740 -0.000 0.000 0.179 253 N C 1.527 176.884 175.510 -0.255 0.000 1.032 253 N CA 1.283 54.171 53.050 -0.270 0.000 0.898 253 N CB -0.102 38.380 38.487 -0.009 0.000 0.971 253 N HN -0.029 nan 8.380 nan 0.000 0.441 254 M N -1.695 117.791 119.600 -0.190 0.000 2.279 254 M HA 0.318 4.798 4.480 -0.000 0.000 0.299 254 M C 0.701 176.906 176.300 -0.158 0.000 0.970 254 M CA 0.235 55.449 55.300 -0.145 0.000 1.065 254 M CB 0.413 32.964 32.600 -0.081 0.000 1.669 254 M HN 0.126 nan 8.290 nan 0.000 0.582 255 G N 0.797 109.485 108.800 -0.187 0.000 2.142 255 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.225 255 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.225 255 G C -0.007 174.826 174.900 -0.110 0.000 1.015 255 G CA 0.399 45.390 45.100 -0.181 0.000 0.716 255 G HN 0.662 nan 8.290 nan 0.000 0.508 256 L N 0.000 121.174 121.223 -0.081 0.000 2.949 256 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 256 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 256 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502