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_D DATA FIRST_RESID 1 DATA SEQUENCE MEGRLLLLET PGNTRMSLAY DEAIYRSFQY GDKPILRFYR HDRSVIIGYF DATA SEQUENCE QVAEEEVDLX YMKKNGIMLA RRYTGGGAVY HDLGDLNFSV VRSSDDMDIT DATA SEQUENCE SMFRTMNEAV VNSLRILGLD ARPGELNDVS IPVNKKTDIM AGEKKIMGAA DATA SEQUENCE GAMRKGAKLW HAAMLVHTDL DMLSAVLXXX XXXXXXXXXX XXXERVANVT DATA SEQUENCE DFVDVSIDEV RNALIRGFSE TLHIDFREDT ITEKEESLAR ELFDKKYSTE DATA SEQUENCE EWNMGLL 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 0.000 176.249 176.300 -0.085 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 E N 1.270 121.432 120.200 -0.063 0.000 2.313 2 E HA 0.644 4.994 4.350 0.001 0.000 0.276 2 E C 0.434 176.976 176.600 -0.096 0.000 1.031 2 E CA -0.153 56.206 56.400 -0.068 0.000 0.857 2 E CB 0.735 30.419 29.700 -0.026 0.000 1.040 2 E HN 2.103 nan 8.360 nan 0.000 0.408 3 G N 0.975 109.693 108.800 -0.137 0.000 2.519 3 G HA2 0.593 4.554 3.960 0.001 0.000 0.307 3 G HA3 0.593 4.554 3.960 0.001 0.000 0.307 3 G C -0.622 174.388 174.900 0.184 0.000 1.266 3 G CA -0.863 44.162 45.100 -0.126 0.000 0.970 3 G HN 0.499 nan 8.290 nan 0.000 0.481 4 R N 0.609 121.314 120.500 0.342 0.000 2.265 4 R HA 0.328 4.668 4.340 0.001 0.000 0.328 4 R C -0.911 175.585 176.300 0.326 0.000 0.969 4 R CA -0.765 55.504 56.100 0.282 0.000 0.832 4 R CB 1.906 32.316 30.300 0.184 0.000 1.139 4 R HN 0.315 nan 8.270 nan 0.000 0.457 5 L N 5.257 126.630 121.223 0.250 0.000 2.283 5 L HA 0.262 4.603 4.340 0.001 0.000 0.287 5 L C -0.929 175.989 176.870 0.080 0.000 1.073 5 L CA 0.019 54.932 54.840 0.122 0.000 0.822 5 L CB 0.528 42.670 42.059 0.139 0.000 1.186 5 L HN 0.556 nan 8.230 nan 0.000 0.436 6 L N 6.798 128.046 121.223 0.041 0.000 2.259 6 L HA 0.399 4.740 4.340 0.001 0.000 0.288 6 L C 0.186 177.080 176.870 0.040 0.000 1.051 6 L CA -0.397 54.452 54.840 0.015 0.000 0.824 6 L CB 0.966 43.010 42.059 -0.025 0.000 1.206 6 L HN 0.601 nan 8.230 nan 0.000 0.429 7 L N 5.321 126.566 121.223 0.037 0.000 2.312 7 L HA 0.572 4.912 4.340 0.001 0.000 0.287 7 L C -0.534 176.322 176.870 -0.024 0.000 1.091 7 L CA -0.121 54.744 54.840 0.041 0.000 0.846 7 L CB 0.578 42.653 42.059 0.025 0.000 1.219 7 L HN 0.614 nan 8.230 nan 0.000 0.439 8 L N 3.631 124.832 121.223 -0.036 0.000 2.564 8 L HA 0.540 4.881 4.340 0.001 0.000 0.259 8 L C -0.445 176.325 176.870 -0.166 0.000 1.101 8 L CA -0.361 54.375 54.840 -0.173 0.000 0.900 8 L CB 1.576 43.466 42.059 -0.282 0.000 1.110 8 L HN 0.873 nan 8.230 nan 0.000 0.468 9 E N 0.734 120.878 120.200 -0.092 0.000 2.290 9 E HA 0.703 5.054 4.350 0.001 0.000 0.274 9 E C -1.173 175.438 176.600 0.020 0.000 0.889 9 E CA -0.760 55.641 56.400 0.002 0.000 0.760 9 E CB 1.770 31.509 29.700 0.064 0.000 1.206 9 E HN 0.294 nan 8.360 nan 0.000 0.419 10 T N 0.972 115.572 114.554 0.078 0.000 3.250 10 T HA 0.334 4.684 4.350 0.001 0.000 0.391 10 T C -2.303 172.467 174.700 0.115 0.000 1.502 10 T CA -2.006 60.142 62.100 0.080 0.000 1.320 10 T CB 0.926 69.842 68.868 0.081 0.000 1.102 10 T HN 0.221 nan 8.240 nan 0.000 0.610 11 P HA 0.083 nan 4.420 nan 0.000 0.221 11 P C 1.797 179.172 177.300 0.127 0.000 1.150 11 P CA 0.599 63.778 63.100 0.131 0.000 0.800 11 P CB -0.122 31.619 31.700 0.068 0.000 0.787 12 G N -1.381 107.468 108.800 0.081 0.000 2.848 12 G HA2 -0.112 3.849 3.960 0.001 0.000 0.208 12 G HA3 -0.112 3.849 3.960 0.001 0.000 0.208 12 G C 0.666 175.601 174.900 0.059 0.000 1.152 12 G CA 0.187 45.326 45.100 0.064 0.000 0.789 12 G HN 0.220 nan 8.290 nan 0.000 0.531 13 N N -0.145 118.591 118.700 0.061 0.000 2.725 13 N HA 0.128 4.869 4.740 0.001 0.000 0.248 13 N C 1.046 176.572 175.510 0.026 0.000 1.402 13 N CA -0.268 52.797 53.050 0.026 0.000 0.766 13 N CB 0.596 39.048 38.487 -0.059 0.000 1.223 13 N HN -0.147 nan 8.380 nan 0.000 0.515 14 T N 0.748 115.317 114.554 0.026 0.000 2.833 14 T HA -0.055 4.296 4.350 0.001 0.000 0.269 14 T C 1.737 176.368 174.700 -0.115 0.000 1.054 14 T CA 1.159 63.191 62.100 -0.112 0.000 1.135 14 T CB 0.254 68.971 68.868 -0.251 0.000 0.869 14 T HN 0.399 nan 8.240 nan 0.000 0.466 15 R N 0.008 120.517 120.500 0.015 0.000 2.115 15 R HA 0.122 4.462 4.340 0.001 0.000 0.226 15 R C 2.341 178.652 176.300 0.017 0.000 1.100 15 R CA 0.927 57.096 56.100 0.115 0.000 0.980 15 R CB -0.279 30.214 30.300 0.322 0.000 0.875 15 R HN 0.232 nan 8.270 nan 0.000 0.445 16 M N 0.439 119.952 119.600 -0.143 0.000 2.099 16 M HA -0.107 4.374 4.480 0.001 0.000 0.262 16 M C 2.236 178.283 176.300 -0.422 0.000 1.067 16 M CA 1.646 56.641 55.300 -0.508 0.000 1.124 16 M CB -0.451 31.709 32.600 -0.733 0.000 1.353 16 M HN 0.006 nan 8.290 nan 0.000 0.410 17 S N -0.229 115.376 115.700 -0.159 0.000 2.370 17 S HA -0.122 4.349 4.470 0.001 0.000 0.226 17 S C 1.906 176.401 174.600 -0.174 0.000 1.033 17 S CA 1.449 59.648 58.200 -0.002 0.000 1.011 17 S CB -0.480 62.901 63.200 0.301 0.000 0.852 17 S HN 0.596 nan 8.310 nan 0.000 0.457 18 L N 0.894 121.953 121.223 -0.272 0.000 2.201 18 L HA 0.007 4.348 4.340 0.001 0.000 0.212 18 L C 2.944 179.352 176.870 -0.769 0.000 1.105 18 L CA 0.934 55.528 54.840 -0.411 0.000 0.775 18 L CB -0.737 41.131 42.059 -0.319 0.000 0.913 18 L HN 0.425 nan 8.230 nan 0.000 0.440 19 A N -0.430 121.845 122.820 -0.909 0.000 1.902 19 A HA -0.227 4.094 4.320 0.001 0.000 0.217 19 A C 1.998 179.316 177.584 -0.442 0.000 1.181 19 A CA 1.358 52.908 52.037 -0.812 0.000 0.623 19 A CB -0.721 17.946 19.000 -0.555 0.000 0.818 19 A HN 0.330 nan 8.150 nan 0.000 0.443 20 Y N 0.788 120.896 120.300 -0.320 0.000 2.274 20 Y HA -0.167 4.383 4.550 0.001 0.000 0.290 20 Y C 2.174 177.936 175.900 -0.230 0.000 1.145 20 Y CA 1.239 59.192 58.100 -0.246 0.000 1.203 20 Y CB -0.396 37.906 38.460 -0.264 0.000 0.984 20 Y HN 0.334 nan 8.280 nan 0.000 0.533 21 D N -0.224 120.091 120.400 -0.142 0.000 2.084 21 D HA -0.189 4.452 4.640 0.001 0.000 0.196 21 D C 2.103 178.366 176.300 -0.062 0.000 0.985 21 D CA 1.554 55.473 54.000 -0.136 0.000 0.826 21 D CB -0.403 40.268 40.800 -0.214 0.000 0.978 21 D HN 0.494 nan 8.370 nan 0.000 0.456 22 E N 0.626 120.760 120.200 -0.111 0.000 2.110 22 E HA -0.145 4.206 4.350 0.001 0.000 0.193 22 E C 1.920 178.480 176.600 -0.067 0.000 0.988 22 E CA 1.185 57.511 56.400 -0.123 0.000 0.804 22 E CB -0.003 29.606 29.700 -0.151 0.000 0.745 22 E HN 0.163 nan 8.360 nan 0.000 0.458 23 A N 1.155 123.943 122.820 -0.054 0.000 1.858 23 A HA -0.142 4.179 4.320 0.001 0.000 0.216 23 A C 2.227 179.825 177.584 0.023 0.000 1.190 23 A CA 1.505 53.528 52.037 -0.023 0.000 0.617 23 A CB -0.716 18.279 19.000 -0.008 0.000 0.827 23 A HN 0.366 nan 8.150 nan 0.000 0.443 24 I N -1.658 118.949 120.570 0.062 0.000 2.264 24 I HA -0.273 3.897 4.170 0.001 0.000 0.248 24 I C 2.490 178.711 176.117 0.173 0.000 1.111 24 I CA 1.830 63.195 61.300 0.108 0.000 1.382 24 I CB -0.347 37.709 38.000 0.092 0.000 1.060 24 I HN 0.601 nan 8.210 nan 0.000 0.418 25 Y N 1.429 121.735 120.300 0.010 0.000 2.337 25 Y HA -0.091 4.460 4.550 0.001 0.000 0.293 25 Y C 2.551 178.474 175.900 0.038 0.000 1.123 25 Y CA 1.224 59.326 58.100 0.002 0.000 1.201 25 Y CB -0.266 38.158 38.460 -0.060 0.000 1.011 25 Y HN -0.051 nan 8.280 nan 0.000 0.545 26 R N -0.194 120.151 120.500 -0.258 0.000 2.156 26 R HA -0.000 4.340 4.340 0.001 0.000 0.207 26 R C 1.951 178.152 176.300 -0.166 0.000 1.040 26 R CA 1.059 56.943 56.100 -0.361 0.000 1.013 26 R CB -0.148 30.006 30.300 -0.243 0.000 0.931 26 R HN 0.414 nan 8.270 nan 0.000 0.465 27 S N -0.528 115.136 115.700 -0.061 0.000 2.558 27 S HA 0.008 4.479 4.470 0.001 0.000 0.217 27 S C 0.425 175.030 174.600 0.010 0.000 0.975 27 S CA -0.504 57.681 58.200 -0.026 0.000 0.912 27 S CB -0.259 62.933 63.200 -0.014 0.000 0.776 27 S HN 0.261 nan 8.310 nan 0.000 0.526 28 F N 3.291 123.186 119.950 -0.093 0.000 2.541 28 F HA 0.458 4.986 4.527 0.001 0.000 0.378 28 F C 0.539 176.303 175.800 -0.059 0.000 1.068 28 F CA 0.169 58.139 58.000 -0.049 0.000 1.199 28 F CB 0.090 39.084 39.000 -0.010 0.000 1.091 28 F HN 0.347 nan 8.300 nan 0.000 0.555 29 Q N 4.831 124.468 119.800 -0.272 0.000 2.309 29 Q HA 0.497 4.837 4.340 0.001 0.000 0.264 29 Q C -0.547 175.383 176.000 -0.117 0.000 1.008 29 Q CA -0.327 55.409 55.803 -0.112 0.000 0.853 29 Q CB 0.188 28.849 28.738 -0.128 0.000 1.314 29 Q HN 1.095 nan 8.270 nan 0.000 0.448 30 Y N 0.029 120.368 120.300 0.066 0.000 2.802 30 Y HA 0.386 4.936 4.550 0.001 0.000 0.333 30 Y C 1.780 177.699 175.900 0.030 0.000 1.244 30 Y CA 0.485 58.660 58.100 0.124 0.000 1.558 30 Y CB -0.270 38.248 38.460 0.097 0.000 1.233 30 Y HN 2.259 nan 8.280 nan 0.000 0.547 31 G N 1.477 110.318 108.800 0.068 0.000 2.218 31 G HA2 -0.176 3.785 3.960 0.001 0.000 0.216 31 G HA3 -0.176 3.785 3.960 0.001 0.000 0.216 31 G C -0.073 174.787 174.900 -0.065 0.000 0.994 31 G CA 0.062 45.167 45.100 0.009 0.000 0.637 31 G HN 0.787 nan 8.290 nan 0.000 0.505 32 D N 1.174 121.410 120.400 -0.273 0.000 2.354 32 D HA 0.381 5.021 4.640 0.001 0.000 0.238 32 D C 0.962 177.203 176.300 -0.099 0.000 1.250 32 D CA 0.194 53.932 54.000 -0.436 0.000 0.911 32 D CB 0.395 40.461 40.800 -1.223 0.000 1.163 32 D HN 0.357 nan 8.370 nan 0.000 0.456 33 K N 1.398 121.775 120.400 -0.039 0.000 2.350 33 K HA 0.201 4.522 4.320 0.001 0.000 0.279 33 K C -2.223 174.571 176.600 0.324 0.000 1.027 33 K CA -1.192 55.160 56.287 0.109 0.000 0.969 33 K CB 0.204 32.745 32.500 0.067 0.000 0.954 33 K HN 0.169 nan 8.250 nan 0.000 0.474 34 P HA 0.016 nan 4.420 nan 0.000 0.266 34 P C -0.654 176.914 177.300 0.447 0.000 1.195 34 P CA 0.315 63.636 63.100 0.368 0.000 0.768 34 P CB 0.418 32.259 31.700 0.234 0.000 0.838 35 I N 3.083 123.886 120.570 0.388 0.000 2.389 35 I HA 0.294 4.464 4.170 0.001 0.000 0.288 35 I C -0.372 175.828 176.117 0.139 0.000 0.999 35 I CA -0.880 60.597 61.300 0.295 0.000 1.129 35 I CB 1.416 39.556 38.000 0.233 0.000 1.288 35 I HN 0.121 nan 8.210 nan 0.000 0.444 36 L N 7.633 128.822 121.223 -0.056 0.000 2.287 36 L HA 0.552 4.893 4.340 0.001 0.000 0.287 36 L C -0.437 176.235 176.870 -0.329 0.000 1.022 36 L CA -0.195 54.391 54.840 -0.424 0.000 0.814 36 L CB 1.041 42.452 42.059 -1.080 0.000 1.217 36 L HN 0.594 nan 8.230 nan 0.000 0.420 37 R N 4.559 124.877 120.500 -0.303 0.000 2.483 37 R HA 0.504 4.845 4.340 0.001 0.000 0.303 37 R C -1.810 174.393 176.300 -0.162 0.000 0.987 37 R CA -0.454 55.575 56.100 -0.117 0.000 0.881 37 R CB 0.809 31.103 30.300 -0.010 0.000 1.177 37 R HN 0.494 nan 8.270 nan 0.000 0.451 38 F N 5.107 125.111 119.950 0.089 0.000 2.443 38 F HA 0.511 5.039 4.527 0.001 0.000 0.335 38 F C -0.349 175.531 175.800 0.133 0.000 1.104 38 F CA -0.223 57.792 58.000 0.025 0.000 1.013 38 F CB 1.379 40.320 39.000 -0.099 0.000 1.136 38 F HN 0.456 nan 8.300 nan 0.000 0.470 39 Y N -0.486 119.842 120.300 0.047 0.000 2.702 39 Y HA 0.779 5.330 4.550 0.001 0.000 0.336 39 Y C -1.441 174.330 175.900 -0.216 0.000 1.203 39 Y CA -1.796 56.247 58.100 -0.096 0.000 1.072 39 Y CB 1.343 39.718 38.460 -0.143 0.000 1.327 39 Y HN 0.486 nan 8.280 nan 0.000 0.456 40 R N 0.797 121.202 120.500 -0.158 0.000 2.795 40 R HA 0.546 4.886 4.340 0.001 0.000 0.275 40 R C -1.450 174.658 176.300 -0.320 0.000 0.981 40 R CA -1.145 54.772 56.100 -0.304 0.000 0.917 40 R CB 1.838 32.043 30.300 -0.158 0.000 1.202 40 R HN 0.708 nan 8.270 nan 0.000 0.469 41 H N 0.103 119.197 119.070 0.041 0.000 2.670 41 H HA 0.127 4.683 4.556 0.001 0.000 0.361 41 H C 0.018 175.357 175.328 0.019 0.000 1.169 41 H CA -0.728 55.366 56.048 0.076 0.000 1.198 41 H CB 2.014 31.872 29.762 0.160 0.000 1.700 41 H HN 0.648 nan 8.280 nan 0.000 0.542 42 D N 1.069 121.562 120.400 0.155 0.000 2.178 42 D HA -0.036 4.605 4.640 0.001 0.000 0.217 42 D C -0.034 176.294 176.300 0.047 0.000 0.992 42 D CA 0.855 54.904 54.000 0.082 0.000 0.895 42 D CB 0.576 41.425 40.800 0.082 0.000 1.031 42 D HN 0.395 nan 8.370 nan 0.000 0.453 43 R N 0.002 120.534 120.500 0.052 0.000 2.629 43 R HA 0.461 4.801 4.340 0.001 0.000 0.275 43 R C -1.223 175.104 176.300 0.045 0.000 1.719 43 R CA -0.275 55.857 56.100 0.054 0.000 1.472 43 R CB 1.454 31.841 30.300 0.144 0.000 1.237 43 R HN -0.027 nan 8.270 nan 0.000 0.589 44 S N 0.707 116.347 115.700 -0.100 0.000 2.536 44 S HA 0.467 4.938 4.470 0.001 0.000 0.287 44 S C -0.596 173.960 174.600 -0.074 0.000 1.101 44 S CA -0.676 57.494 58.200 -0.051 0.000 0.950 44 S CB 2.797 65.955 63.200 -0.070 0.000 1.056 44 S HN 0.076 nan 8.310 nan 0.000 0.481 45 V N 3.836 123.770 119.914 0.034 0.000 2.417 45 V HA 0.510 4.630 4.120 0.001 0.000 0.291 45 V C -0.664 175.402 176.094 -0.047 0.000 1.024 45 V CA -0.488 61.836 62.300 0.039 0.000 0.861 45 V CB 1.281 33.182 31.823 0.130 0.000 0.985 45 V HN 0.767 nan 8.190 nan 0.000 0.436 46 I N 6.904 127.405 120.570 -0.115 0.000 2.411 46 I HA 0.492 4.662 4.170 0.001 0.000 0.284 46 I C -0.350 175.744 176.117 -0.038 0.000 1.012 46 I CA -0.323 60.912 61.300 -0.108 0.000 1.119 46 I CB 1.639 39.497 38.000 -0.236 0.000 1.261 46 I HN 0.597 nan 8.210 nan 0.000 0.448 47 I N 3.002 123.566 120.570 -0.010 0.000 2.441 47 I HA 0.745 4.916 4.170 0.001 0.000 0.295 47 I C 0.567 176.684 176.117 -0.000 0.000 0.994 47 I CA -0.557 60.737 61.300 -0.009 0.000 1.144 47 I CB 1.874 39.853 38.000 -0.035 0.000 1.314 47 I HN 0.512 nan 8.210 nan 0.000 0.445 48 G N 3.586 112.403 108.800 0.028 0.000 2.630 48 G HA2 -0.073 3.888 3.960 0.001 0.000 0.236 48 G HA3 -0.073 3.888 3.960 0.001 0.000 0.236 48 G C 0.125 175.018 174.900 -0.011 0.000 1.248 48 G CA -0.073 45.070 45.100 0.072 0.000 0.844 48 G HN 0.897 nan 8.290 nan 0.000 0.588 49 Y N 0.955 121.150 120.300 -0.176 0.000 2.132 49 Y HA -0.240 4.310 4.550 0.001 0.000 0.280 49 Y C 1.965 177.563 175.900 -0.504 0.000 1.193 49 Y CA 2.101 59.927 58.100 -0.457 0.000 1.157 49 Y CB -0.196 37.837 38.460 -0.711 0.000 0.966 49 Y HN 0.395 nan 8.280 nan 0.000 0.511 50 F N 0.197 120.092 119.950 -0.092 0.000 2.765 50 F HA 0.165 4.692 4.527 0.001 0.000 0.302 50 F C 0.918 176.616 175.800 -0.170 0.000 1.111 50 F CA -0.084 57.823 58.000 -0.156 0.000 1.359 50 F CB -0.333 38.665 39.000 -0.003 0.000 1.097 50 F HN -0.028 nan 8.300 nan 0.000 0.577 51 Q N 0.485 120.260 119.800 -0.041 0.000 2.260 51 Q HA 0.371 4.711 4.340 0.001 0.000 0.242 51 Q C -0.352 175.588 176.000 -0.101 0.000 0.932 51 Q CA -0.631 55.148 55.803 -0.039 0.000 0.891 51 Q CB 2.549 31.272 28.738 -0.026 0.000 1.222 51 Q HN -0.098 nan 8.270 nan 0.000 0.453 52 V N 2.669 122.542 119.914 -0.069 0.000 2.389 52 V HA 0.062 4.183 4.120 0.001 0.000 0.264 52 V C 1.055 177.108 176.094 -0.069 0.000 1.049 52 V CA 0.239 62.492 62.300 -0.078 0.000 0.932 52 V CB 0.215 32.006 31.823 -0.054 0.000 1.011 52 V HN 1.014 nan 8.190 nan 0.000 0.475 53 A N 4.834 127.603 122.820 -0.085 0.000 1.870 53 A HA -0.275 4.046 4.320 0.001 0.000 0.219 53 A C 2.247 179.809 177.584 -0.037 0.000 1.224 53 A CA 2.645 54.644 52.037 -0.063 0.000 0.650 53 A CB -0.846 18.115 19.000 -0.065 0.000 0.836 53 A HN 1.063 nan 8.150 nan 0.000 0.454 54 E N -1.356 118.823 120.200 -0.035 0.000 2.265 54 E HA -0.005 4.346 4.350 0.001 0.000 0.196 54 E C 1.804 178.393 176.600 -0.020 0.000 0.996 54 E CA 2.138 58.526 56.400 -0.021 0.000 0.832 54 E CB -1.293 28.394 29.700 -0.021 0.000 0.756 54 E HN 0.999 nan 8.360 nan 0.000 0.491 55 E N 0.560 120.744 120.200 -0.026 0.000 2.299 55 E HA -0.040 4.311 4.350 0.001 0.000 0.193 55 E C 1.928 178.515 176.600 -0.021 0.000 0.998 55 E CA 0.912 57.298 56.400 -0.023 0.000 0.851 55 E CB -0.078 29.607 29.700 -0.025 0.000 0.795 55 E HN 0.533 nan 8.360 nan 0.000 0.492 56 E N -0.757 119.431 120.200 -0.020 0.000 2.201 56 E HA 0.185 4.536 4.350 0.001 0.000 0.193 56 E C 0.236 176.828 176.600 -0.013 0.000 0.957 56 E CA 0.262 56.652 56.400 -0.016 0.000 0.858 56 E CB 0.794 30.486 29.700 -0.014 0.000 0.816 56 E HN 0.333 nan 8.360 nan 0.000 0.475 57 V N 1.839 121.749 119.914 -0.007 0.000 2.581 57 V HA 0.291 4.411 4.120 0.001 0.000 0.303 57 V C -0.309 175.788 176.094 0.006 0.000 1.041 57 V CA -0.202 62.101 62.300 0.005 0.000 0.907 57 V CB 1.415 33.256 31.823 0.030 0.000 0.994 57 V HN 0.245 nan 8.190 nan 0.000 0.442 58 D N 5.425 125.824 120.400 -0.003 0.000 2.429 58 D HA 0.361 5.001 4.640 0.001 0.000 0.253 58 D C 0.200 176.564 176.300 0.106 0.000 1.294 58 D CA 0.067 54.084 54.000 0.028 0.000 1.063 58 D CB -0.288 40.490 40.800 -0.038 0.000 1.096 58 D HN 0.475 nan 8.370 nan 0.000 0.516 62 M N 0.319 119.956 119.600 0.060 0.000 2.800 62 M HA 0.164 4.645 4.480 0.001 0.000 0.257 62 M C 2.370 178.668 176.300 -0.003 0.000 1.309 62 M CA 1.292 56.635 55.300 0.072 0.000 1.202 62 M CB 0.311 32.993 32.600 0.138 0.000 1.273 62 M HN 0.150 nan 8.290 nan 0.000 0.528 63 K N 1.366 121.763 120.400 -0.005 0.000 2.020 63 K HA -0.201 4.119 4.320 0.001 0.000 0.212 63 K C 2.000 178.561 176.600 -0.065 0.000 1.050 63 K CA 2.817 59.092 56.287 -0.021 0.000 0.929 63 K CB -1.967 nan 32.500 nan 0.000 0.714 63 K HN 0.495 nan 8.250 nan 0.000 0.443 64 K N 1.170 121.500 120.400 -0.116 0.000 2.071 64 K HA -0.226 4.094 4.320 0.001 0.000 0.217 64 K C 1.830 178.321 176.600 -0.181 0.000 1.054 64 K CA 2.209 58.391 56.287 -0.175 0.000 0.937 64 K CB -0.835 31.487 32.500 -0.297 0.000 0.719 64 K HN 0.650 nan 8.250 nan 0.000 0.454 65 N N -1.209 117.355 118.700 -0.226 0.000 2.235 65 N HA 0.231 4.972 4.740 0.001 0.000 0.231 65 N C 0.897 176.381 175.510 -0.042 0.000 1.177 65 N CA 0.695 53.639 53.050 -0.177 0.000 0.874 65 N CB 0.960 39.258 38.487 -0.316 0.000 1.097 65 N HN 0.688 nan 8.380 nan 0.000 0.518 66 G N 1.232 110.020 108.800 -0.021 0.000 2.166 66 G HA2 -0.295 3.666 3.960 0.001 0.000 0.260 66 G HA3 -0.295 3.666 3.960 0.001 0.000 0.260 66 G C 0.171 175.111 174.900 0.066 0.000 0.986 66 G CA -0.042 45.074 45.100 0.026 0.000 0.683 66 G HN 0.379 nan 8.290 nan 0.000 0.527 67 I N 0.991 121.614 120.570 0.090 0.000 2.452 67 I HA 0.242 4.413 4.170 0.001 0.000 0.287 67 I C 1.138 177.319 176.117 0.107 0.000 1.079 67 I CA -0.179 61.211 61.300 0.151 0.000 1.387 67 I CB 1.030 39.177 38.000 0.246 0.000 1.404 67 I HN 0.306 nan 8.210 nan 0.000 0.522 68 M N 6.782 126.436 119.600 0.089 0.000 2.241 68 M HA 0.298 4.778 4.480 0.001 0.000 0.335 68 M C -1.047 175.289 176.300 0.060 0.000 1.122 68 M CA -0.423 54.916 55.300 0.067 0.000 1.164 68 M CB 1.127 33.760 32.600 0.056 0.000 1.459 68 M HN 0.436 nan 8.290 nan 0.000 0.461 69 L N 4.528 125.784 121.223 0.055 0.000 2.305 69 L HA 0.753 5.094 4.340 0.001 0.000 0.284 69 L C -1.290 175.612 176.870 0.054 0.000 1.013 69 L CA 0.016 54.882 54.840 0.044 0.000 0.819 69 L CB 1.247 43.327 42.059 0.036 0.000 1.227 69 L HN 0.737 nan 8.230 nan 0.000 0.417 70 A N 5.636 128.483 122.820 0.046 0.000 2.359 70 A HA 0.676 4.996 4.320 0.001 0.000 0.303 70 A C -0.754 176.899 177.584 0.114 0.000 1.066 70 A CA -0.761 51.343 52.037 0.111 0.000 0.730 70 A CB 0.978 20.027 19.000 0.082 0.000 1.211 70 A HN 0.741 nan 8.150 nan 0.000 0.439 71 R N 2.163 122.762 120.500 0.167 0.000 2.308 71 R HA 0.455 4.796 4.340 0.001 0.000 0.305 71 R C 0.307 176.866 176.300 0.432 0.000 1.053 71 R CA -0.417 55.728 56.100 0.075 0.000 0.957 71 R CB 0.647 30.709 30.300 -0.396 0.000 1.022 71 R HN 0.928 nan 8.270 nan 0.000 0.461 72 R N 2.619 123.327 120.500 0.346 0.000 2.700 72 R HA 0.114 4.454 4.340 0.001 0.000 0.253 72 R C 0.357 177.026 176.300 0.615 0.000 1.091 72 R CA -0.716 55.694 56.100 0.516 0.000 1.104 72 R CB 0.154 30.631 30.300 0.295 0.000 1.202 72 R HN 0.679 nan 8.270 nan 0.000 0.532 73 Y N 0.685 121.269 120.300 0.473 0.000 2.337 73 Y HA -0.019 4.531 4.550 0.001 0.000 0.293 73 Y C 0.526 176.528 175.900 0.169 0.000 1.123 73 Y CA 1.312 59.633 58.100 0.368 0.000 1.201 73 Y CB 0.179 38.812 38.460 0.289 0.000 1.011 73 Y HN 0.744 nan 8.280 nan 0.000 0.545 74 T N -0.852 113.827 114.554 0.207 0.000 2.899 74 T HA 0.556 4.906 4.350 0.001 0.000 0.284 74 T C 0.892 175.671 174.700 0.132 0.000 1.004 74 T CA -0.386 61.784 62.100 0.117 0.000 1.043 74 T CB 1.287 70.350 68.868 0.324 0.000 1.013 74 T HN 0.362 nan 8.240 nan 0.000 0.518 75 G N -0.444 108.465 108.800 0.182 0.000 2.525 75 G HA2 0.579 4.540 3.960 0.001 0.000 0.276 75 G HA3 0.579 4.540 3.960 0.001 0.000 0.276 75 G C 0.509 175.539 174.900 0.217 0.000 1.388 75 G CA -0.283 45.023 45.100 0.345 0.000 1.050 75 G HN 1.752 nan 8.290 nan 0.000 0.520 76 G N -2.683 106.229 108.800 0.186 0.000 2.498 76 G HA2 0.477 4.437 3.960 0.001 0.000 0.651 76 G HA3 0.477 4.437 3.960 0.001 0.000 0.651 76 G C 0.163 175.110 174.900 0.079 0.000 1.284 76 G CA -0.003 45.151 45.100 0.090 0.000 0.950 76 G HN 1.661 nan 8.290 nan 0.000 0.511 77 G N -0.865 107.961 108.800 0.042 0.000 2.568 77 G HA2 0.877 4.837 3.960 0.001 0.000 0.293 77 G HA3 0.877 4.837 3.960 0.001 0.000 0.293 77 G C 0.378 175.297 174.900 0.032 0.000 1.347 77 G CA 0.578 45.697 45.100 0.031 0.000 1.039 77 G HN 2.070 nan 8.290 nan 0.000 0.523 78 A N -1.058 121.774 122.820 0.021 0.000 2.327 78 A HA 0.660 4.981 4.320 0.001 0.000 0.283 78 A C 0.078 177.676 177.584 0.024 0.000 1.127 78 A CA -0.231 51.816 52.037 0.016 0.000 0.810 78 A CB 0.766 19.772 19.000 0.010 0.000 1.066 78 A HN 1.771 nan 8.150 nan 0.000 0.492 79 V N -0.345 119.571 119.914 0.003 0.000 2.914 79 V HA 0.704 4.824 4.120 0.001 0.000 0.314 79 V C -0.877 175.228 176.094 0.020 0.000 1.084 79 V CA -0.955 61.361 62.300 0.026 0.000 0.963 79 V CB 1.406 33.247 31.823 0.031 0.000 1.025 79 V HN 0.856 nan 8.190 nan 0.000 0.432 80 Y N 2.015 122.320 120.300 0.008 0.000 2.330 80 Y HA 0.652 5.203 4.550 0.001 0.000 0.336 80 Y C -0.070 175.946 175.900 0.192 0.000 1.036 80 Y CA -0.344 57.780 58.100 0.040 0.000 1.125 80 Y CB 1.186 39.685 38.460 0.065 0.000 1.194 80 Y HN 0.872 nan 8.280 nan 0.000 0.469 81 H N 4.534 123.240 119.070 -0.607 0.000 2.524 81 H HA 0.416 4.973 4.556 0.001 0.000 0.353 81 H C -1.030 173.881 175.328 -0.695 0.000 1.136 81 H CA -0.989 54.799 56.048 -0.433 0.000 1.193 81 H CB 1.741 31.459 29.762 -0.073 0.000 1.558 81 H HN 0.765 nan 8.280 nan 0.000 0.515 82 D N 1.099 121.364 120.400 -0.225 0.000 2.798 82 D HA 0.078 4.718 4.640 0.001 0.000 0.308 82 D C 0.514 176.779 176.300 -0.059 0.000 1.187 82 D CA -0.833 53.103 54.000 -0.106 0.000 1.033 82 D CB 0.520 41.330 40.800 0.016 0.000 1.445 82 D HN 0.359 nan 8.370 nan 0.000 0.550 83 L N -0.237 120.977 121.223 -0.015 0.000 2.465 83 L HA 0.185 4.525 4.340 0.001 0.000 0.224 83 L C 1.965 178.739 176.870 -0.161 0.000 1.145 83 L CA 1.176 55.991 54.840 -0.041 0.000 0.834 83 L CB -0.433 41.647 42.059 0.035 0.000 0.944 83 L HN 0.662 nan 8.230 nan 0.000 0.451 84 G N -1.219 107.448 108.800 -0.222 0.000 3.026 84 G HA2 -0.103 3.857 3.960 0.001 0.000 0.208 84 G HA3 -0.103 3.857 3.960 0.001 0.000 0.208 84 G C -0.059 174.588 174.900 -0.422 0.000 1.169 84 G CA -0.073 44.620 45.100 -0.678 0.000 0.788 84 G HN 0.159 nan 8.290 nan 0.000 0.533 85 D N 0.191 120.436 120.400 -0.259 0.000 2.408 85 D HA 0.364 5.004 4.640 0.001 0.000 0.243 85 D C -0.893 175.257 176.300 -0.250 0.000 1.075 85 D CA -0.705 53.168 54.000 -0.212 0.000 0.832 85 D CB 1.718 42.395 40.800 -0.205 0.000 1.162 85 D HN -0.081 nan 8.370 nan 0.000 0.515 86 L N 4.482 125.595 121.223 -0.183 0.000 2.265 86 L HA 0.450 4.790 4.340 0.001 0.000 0.289 86 L C -0.480 176.314 176.870 -0.126 0.000 1.033 86 L CA -0.302 54.450 54.840 -0.148 0.000 0.814 86 L CB 0.508 42.526 42.059 -0.069 0.000 1.203 86 L HN 0.317 nan 8.230 nan 0.000 0.423 87 N N 5.457 123.924 118.700 -0.389 0.000 2.492 87 N HA 0.677 5.418 4.740 0.001 0.000 0.289 87 N C -1.361 173.900 175.510 -0.414 0.000 1.133 87 N CA -0.447 52.250 53.050 -0.588 0.000 0.961 87 N CB 1.495 39.276 38.487 -1.176 0.000 1.186 87 N HN 0.521 nan 8.380 nan 0.000 0.493 88 F N -1.565 118.027 119.950 -0.598 0.000 2.641 88 F HA 0.595 5.122 4.527 0.001 0.000 0.308 88 F C -0.742 174.891 175.800 -0.278 0.000 1.105 88 F CA -1.148 56.535 58.000 -0.529 0.000 0.964 88 F CB 1.439 39.993 39.000 -0.743 0.000 1.294 88 F HN 0.311 nan 8.300 nan 0.000 0.442 89 S N 0.986 116.654 115.700 -0.054 0.000 2.536 89 S HA 0.878 5.349 4.470 0.001 0.000 0.287 89 S C -1.548 173.063 174.600 0.018 0.000 1.101 89 S CA -0.781 57.424 58.200 0.009 0.000 0.950 89 S CB 1.836 65.097 63.200 0.102 0.000 1.056 89 S HN 0.744 nan 8.310 nan 0.000 0.481 90 V N 2.118 122.113 119.914 0.135 0.000 2.540 90 V HA 0.673 4.793 4.120 0.001 0.000 0.302 90 V C -0.777 175.372 176.094 0.092 0.000 1.035 90 V CA -0.630 61.755 62.300 0.142 0.000 0.873 90 V CB 1.673 33.662 31.823 0.277 0.000 0.992 90 V HN 0.863 nan 8.190 nan 0.000 0.428 91 V N 5.717 125.651 119.914 0.033 0.000 2.588 91 V HA 0.706 4.826 4.120 0.001 0.000 0.304 91 V C -0.159 175.740 176.094 -0.326 0.000 1.042 91 V CA -0.616 61.599 62.300 -0.142 0.000 0.877 91 V CB 2.070 33.816 31.823 -0.128 0.000 0.996 91 V HN 0.917 nan 8.190 nan 0.000 0.425 92 R N 1.782 121.986 120.500 -0.493 0.000 2.734 92 R HA 0.548 4.888 4.340 0.001 0.000 0.271 92 R C -0.818 175.287 176.300 -0.325 0.000 1.021 92 R CA -0.856 55.050 56.100 -0.325 0.000 0.893 92 R CB 2.254 32.528 30.300 -0.044 0.000 1.244 92 R HN 0.662 nan 8.270 nan 0.000 0.464 93 S N 0.539 116.270 115.700 0.051 0.000 2.579 93 S HA 0.156 4.626 4.470 0.001 0.000 0.275 93 S C -0.079 174.566 174.600 0.075 0.000 1.345 93 S CA -0.084 58.218 58.200 0.170 0.000 1.031 93 S CB 1.055 64.394 63.200 0.232 0.000 0.892 93 S HN 0.458 nan 8.310 nan 0.000 0.529 94 S N -0.130 115.621 115.700 0.086 0.000 2.538 94 S HA 0.417 4.888 4.470 0.001 0.000 0.288 94 S C -0.707 173.932 174.600 0.065 0.000 1.108 94 S CA -0.746 57.492 58.200 0.063 0.000 0.971 94 S CB 1.173 64.412 63.200 0.065 0.000 1.041 94 S HN 0.596 nan 8.310 nan 0.000 0.483 95 D N 1.878 122.308 120.400 0.050 0.000 2.407 95 D HA 0.220 4.860 4.640 0.001 0.000 0.208 95 D C -0.509 175.815 176.300 0.041 0.000 1.083 95 D CA 0.412 54.439 54.000 0.045 0.000 0.844 95 D CB 0.507 41.330 40.800 0.038 0.000 0.967 95 D HN 0.765 nan 8.370 nan 0.000 0.506 96 D N -1.547 118.878 120.400 0.041 0.000 2.596 96 D HA 0.184 4.824 4.640 0.001 0.000 0.234 96 D C 0.053 176.380 176.300 0.045 0.000 1.181 96 D CA -0.626 53.397 54.000 0.038 0.000 0.856 96 D CB 1.027 41.845 40.800 0.030 0.000 1.498 96 D HN -0.364 nan 8.370 nan 0.000 0.446 97 M N 0.700 120.328 119.600 0.047 0.000 2.723 97 M HA 0.155 4.636 4.480 0.001 0.000 0.270 97 M C -0.171 176.162 176.300 0.055 0.000 1.282 97 M CA -0.159 55.174 55.300 0.056 0.000 0.995 97 M CB -0.929 31.706 32.600 0.057 0.000 1.430 97 M HN 0.428 nan 8.290 nan 0.000 0.477 98 D N 1.527 121.954 120.400 0.046 0.000 2.558 98 D HA 0.103 4.743 4.640 0.001 0.000 0.221 98 D C 1.053 177.388 176.300 0.058 0.000 1.143 98 D CA 0.034 54.063 54.000 0.047 0.000 1.010 98 D CB 0.101 40.921 40.800 0.033 0.000 1.068 98 D HN 0.353 nan 8.370 nan 0.000 0.511 99 I N 1.534 122.159 120.570 0.092 0.000 2.676 99 I HA -0.198 3.973 4.170 0.001 0.000 0.259 99 I C 1.493 177.758 176.117 0.248 0.000 1.194 99 I CA 0.813 62.195 61.300 0.136 0.000 1.473 99 I CB 0.360 38.479 38.000 0.199 0.000 1.096 99 I HN 0.159 nan 8.210 nan 0.000 0.443 100 T N 0.472 115.141 114.554 0.192 0.000 2.867 100 T HA -0.080 4.271 4.350 0.001 0.000 0.268 100 T C 2.085 176.869 174.700 0.139 0.000 1.057 100 T CA 1.497 63.712 62.100 0.192 0.000 1.136 100 T CB -0.262 68.667 68.868 0.100 0.000 0.874 100 T HN 0.600 nan 8.240 nan 0.000 0.466 101 S N 1.017 116.760 115.700 0.071 0.000 2.406 101 S HA 0.092 4.562 4.470 0.001 0.000 0.228 101 S C 1.988 176.569 174.600 -0.032 0.000 1.020 101 S CA 1.209 59.419 58.200 0.017 0.000 0.965 101 S CB -0.504 62.698 63.200 0.003 0.000 0.798 101 S HN 0.449 nan 8.310 nan 0.000 0.488 102 M N -0.324 119.239 119.600 -0.061 0.000 2.077 102 M HA 0.023 4.503 4.480 0.001 0.000 0.261 102 M C 1.624 177.726 176.300 -0.329 0.000 1.070 102 M CA 1.638 56.807 55.300 -0.218 0.000 1.125 102 M CB -0.206 32.228 32.600 -0.277 0.000 1.339 102 M HN 0.344 nan 8.290 nan 0.000 0.409 103 F N 0.583 120.481 119.950 -0.087 0.000 2.126 103 F HA -0.216 4.311 4.527 0.001 0.000 0.299 103 F C 2.605 178.322 175.800 -0.138 0.000 1.096 103 F CA 1.637 59.588 58.000 -0.081 0.000 1.255 103 F CB -0.773 38.264 39.000 0.061 0.000 0.997 103 F HN 0.143 nan 8.300 nan 0.000 0.479 104 R N -0.257 120.284 120.500 0.069 0.000 2.082 104 R HA -0.163 4.178 4.340 0.001 0.000 0.234 104 R C 2.204 178.436 176.300 -0.113 0.000 1.136 104 R CA 2.227 58.322 56.100 -0.009 0.000 0.935 104 R CB -1.216 29.082 30.300 -0.004 0.000 0.842 104 R HN 0.220 nan 8.270 nan 0.000 0.430 105 T N 1.270 115.725 114.554 -0.165 0.000 2.665 105 T HA -0.173 4.178 4.350 0.001 0.000 0.268 105 T C 1.860 176.333 174.700 -0.379 0.000 1.035 105 T CA 1.482 63.441 62.100 -0.236 0.000 1.151 105 T CB -0.070 68.668 68.868 -0.217 0.000 0.862 105 T HN 0.108 nan 8.240 nan 0.000 0.438 106 M N 1.385 120.666 119.600 -0.532 0.000 2.132 106 M HA 0.017 4.498 4.480 0.001 0.000 0.263 106 M C 2.051 178.008 176.300 -0.572 0.000 1.065 106 M CA 1.127 55.914 55.300 -0.855 0.000 1.122 106 M CB -1.463 30.055 32.600 -1.803 0.000 1.365 106 M HN 0.153 nan 8.290 nan 0.000 0.411 107 N N 0.592 119.119 118.700 -0.289 0.000 2.205 107 N HA -0.174 4.567 4.740 0.001 0.000 0.186 107 N C 1.650 177.100 175.510 -0.100 0.000 1.015 107 N CA 1.047 54.064 53.050 -0.055 0.000 0.862 107 N CB -0.268 38.243 38.487 0.039 0.000 0.986 107 N HN 0.503 nan 8.380 nan 0.000 0.429 108 E N 0.525 120.616 120.200 -0.182 0.000 2.031 108 E HA -0.143 4.208 4.350 0.001 0.000 0.193 108 E C 1.839 178.293 176.600 -0.244 0.000 0.994 108 E CA 1.140 57.432 56.400 -0.180 0.000 0.800 108 E CB -0.062 29.523 29.700 -0.192 0.000 0.752 108 E HN 0.306 nan 8.360 nan 0.000 0.447 109 A N 0.615 123.163 122.820 -0.454 0.000 1.884 109 A HA -0.223 4.098 4.320 0.001 0.000 0.219 109 A C 2.443 179.833 177.584 -0.325 0.000 1.197 109 A CA 2.019 53.641 52.037 -0.691 0.000 0.637 109 A CB -1.000 16.887 19.000 -1.857 0.000 0.827 109 A HN 0.248 nan 8.150 nan 0.000 0.450 110 V N -0.587 119.266 119.914 -0.103 0.000 2.295 110 V HA -0.240 3.880 4.120 0.001 0.000 0.246 110 V C 2.556 178.713 176.094 0.105 0.000 1.049 110 V CA 1.952 64.382 62.300 0.217 0.000 1.024 110 V CB -0.885 31.174 31.823 0.393 0.000 0.648 110 V HN 0.376 nan 8.190 nan 0.000 0.447 111 V N 0.718 120.651 119.914 0.032 0.000 2.332 111 V HA -0.267 3.854 4.120 0.001 0.000 0.248 111 V C 2.355 178.449 176.094 -0.000 0.000 1.055 111 V CA 2.297 64.605 62.300 0.013 0.000 1.038 111 V CB -0.852 30.963 31.823 -0.013 0.000 0.651 111 V HN 0.573 nan 8.190 nan 0.000 0.450 112 N N 0.019 118.704 118.700 -0.026 0.000 2.188 112 N HA -0.111 4.629 4.740 0.001 0.000 0.184 112 N C 2.087 177.602 175.510 0.008 0.000 1.018 112 N CA 1.638 54.674 53.050 -0.024 0.000 0.858 112 N CB -0.420 38.031 38.487 -0.060 0.000 0.989 112 N HN 0.411 nan 8.380 nan 0.000 0.426 113 S N 1.024 116.747 115.700 0.039 0.000 2.348 113 S HA 0.003 4.474 4.470 0.001 0.000 0.221 113 S C 2.045 176.674 174.600 0.049 0.000 1.033 113 S CA 0.706 58.950 58.200 0.074 0.000 1.010 113 S CB -0.347 62.945 63.200 0.153 0.000 0.891 113 S HN 0.257 nan 8.310 nan 0.000 0.442 114 L N 1.036 122.291 121.223 0.054 0.000 2.265 114 L HA -0.064 4.277 4.340 0.001 0.000 0.215 114 L C 2.654 179.534 176.870 0.017 0.000 1.117 114 L CA 0.895 55.758 54.840 0.038 0.000 0.782 114 L CB -0.395 41.689 42.059 0.042 0.000 0.914 114 L HN 0.262 nan 8.230 nan 0.000 0.441 115 R N 1.375 121.881 120.500 0.011 0.000 2.073 115 R HA -0.177 4.164 4.340 0.001 0.000 0.234 115 R C 2.363 178.666 176.300 0.006 0.000 1.134 115 R CA 1.730 57.831 56.100 0.002 0.000 0.952 115 R CB -0.315 29.983 30.300 -0.003 0.000 0.850 115 R HN 0.491 nan 8.270 nan 0.000 0.433 116 I N -1.433 119.144 120.570 0.011 0.000 2.567 116 I HA -0.170 4.001 4.170 0.001 0.000 0.257 116 I C 1.436 177.559 176.117 0.010 0.000 1.184 116 I CA 1.357 62.663 61.300 0.011 0.000 1.451 116 I CB -0.283 37.725 38.000 0.014 0.000 1.089 116 I HN 0.194 nan 8.210 nan 0.000 0.441 117 L N 1.509 122.740 121.223 0.013 0.000 2.509 117 L HA 0.254 4.594 4.340 0.001 0.000 0.222 117 L C 1.595 178.478 176.870 0.020 0.000 1.123 117 L CA 0.833 55.683 54.840 0.016 0.000 0.856 117 L CB -0.192 41.880 42.059 0.022 0.000 0.985 117 L HN 0.635 nan 8.230 nan 0.000 0.456 118 G N 0.933 109.742 108.800 0.015 0.000 2.132 118 G HA2 -0.256 3.705 3.960 0.001 0.000 0.228 118 G HA3 -0.256 3.705 3.960 0.001 0.000 0.228 118 G C -0.411 174.496 174.900 0.011 0.000 1.000 118 G CA -0.037 45.072 45.100 0.014 0.000 0.693 118 G HN 0.119 nan 8.290 nan 0.000 0.515 119 L N 1.460 122.684 121.223 0.001 0.000 2.298 119 L HA 0.652 4.993 4.340 0.001 0.000 0.284 119 L C -0.747 176.087 176.870 -0.060 0.000 1.013 119 L CA -1.352 53.469 54.840 -0.032 0.000 0.824 119 L CB 1.263 43.315 42.059 -0.012 0.000 1.221 119 L HN 0.072 nan 8.230 nan 0.000 0.418 120 D N 4.986 125.331 120.400 -0.093 0.000 2.312 120 D HA 0.653 5.293 4.640 0.001 0.000 0.252 120 D C -0.404 175.821 176.300 -0.126 0.000 1.150 120 D CA 0.306 54.254 54.000 -0.088 0.000 0.870 120 D CB 1.706 42.461 40.800 -0.074 0.000 1.153 120 D HN 0.727 nan 8.370 nan 0.000 0.457 121 A N 2.919 125.692 122.820 -0.079 0.000 2.594 121 A HA 0.784 5.105 4.320 0.001 0.000 0.295 121 A C -0.803 176.764 177.584 -0.029 0.000 1.071 121 A CA -0.863 51.132 52.037 -0.070 0.000 0.685 121 A CB 1.693 20.661 19.000 -0.053 0.000 1.285 121 A HN 0.481 nan 8.150 nan 0.000 0.405 122 R N 1.048 121.538 120.500 -0.017 0.000 2.698 122 R HA 0.591 4.932 4.340 0.001 0.000 0.275 122 R C -2.951 173.362 176.300 0.020 0.000 1.001 122 R CA -1.946 54.154 56.100 0.000 0.000 0.896 122 R CB 2.470 32.765 30.300 -0.009 0.000 1.218 122 R HN 0.562 nan 8.270 nan 0.000 0.462 123 P HA -0.057 nan 4.420 nan 0.000 0.266 123 P C 0.050 177.365 177.300 0.026 0.000 1.193 123 P CA 0.140 63.267 63.100 0.046 0.000 0.770 123 P CB 0.536 32.266 31.700 0.049 0.000 0.836 124 G N 1.990 110.805 108.800 0.024 0.000 2.684 124 G HA2 0.086 4.047 3.960 0.001 0.000 0.255 124 G HA3 0.086 4.047 3.960 0.001 0.000 0.255 124 G C 0.667 175.567 174.900 0.001 0.000 1.219 124 G CA -0.351 44.755 45.100 0.010 0.000 0.901 124 G HN 0.636 nan 8.290 nan 0.000 0.548 125 E N -1.196 119.002 120.200 -0.003 0.000 2.447 125 E HA 0.181 4.532 4.350 0.001 0.000 0.204 125 E C 0.441 177.033 176.600 -0.012 0.000 0.977 125 E CA -0.251 56.145 56.400 -0.006 0.000 0.950 125 E CB 0.166 29.864 29.700 -0.004 0.000 0.975 125 E HN 0.284 nan 8.360 nan 0.000 0.496 126 L N 1.794 123.007 121.223 -0.016 0.000 2.357 126 L HA 0.318 4.658 4.340 0.001 0.000 0.273 126 L C 0.852 177.703 176.870 -0.033 0.000 1.080 126 L CA -0.825 54.003 54.840 -0.021 0.000 0.803 126 L CB 0.827 42.875 42.059 -0.018 0.000 1.174 126 L HN -0.013 nan 8.230 nan 0.000 0.443 127 N N 0.718 119.398 118.700 -0.032 0.000 2.424 127 N HA -0.042 4.699 4.740 0.001 0.000 0.178 127 N C 0.235 175.717 175.510 -0.047 0.000 1.060 127 N CA 0.649 53.674 53.050 -0.042 0.000 0.901 127 N CB -0.087 38.380 38.487 -0.032 0.000 0.979 127 N HN 0.831 nan 8.380 nan 0.000 0.451 128 D N 0.636 121.013 120.400 -0.038 0.000 2.363 128 D HA 0.379 5.020 4.640 0.001 0.000 0.263 128 D C 1.433 177.705 176.300 -0.046 0.000 1.258 128 D CA 0.297 54.274 54.000 -0.038 0.000 0.907 128 D CB -0.009 40.774 40.800 -0.029 0.000 1.107 128 D HN 0.128 nan 8.370 nan 0.000 0.495 129 V N 1.210 121.093 119.914 -0.052 0.000 3.305 129 V HA 0.060 4.180 4.120 0.001 0.000 0.269 129 V C 2.433 178.501 176.094 -0.043 0.000 1.157 129 V CA 2.159 64.423 62.300 -0.059 0.000 1.157 129 V CB -0.398 31.385 31.823 -0.066 0.000 0.772 129 V HN 0.761 nan 8.190 nan 0.000 0.498 130 S N -0.182 115.497 115.700 -0.035 0.000 2.524 130 S HA 0.284 4.755 4.470 0.001 0.000 0.216 130 S C 0.898 175.485 174.600 -0.021 0.000 0.987 130 S CA 0.324 58.508 58.200 -0.027 0.000 0.909 130 S CB -0.560 62.624 63.200 -0.027 0.000 0.781 130 S HN 0.863 nan 8.310 nan 0.000 0.521 131 I N -0.567 119.990 120.570 -0.022 0.000 2.720 131 I HA 0.378 4.549 4.170 0.001 0.000 0.287 131 I C -1.425 174.685 176.117 -0.011 0.000 1.090 131 I CA -2.223 59.068 61.300 -0.015 0.000 1.384 131 I CB 0.383 38.375 38.000 -0.015 0.000 1.420 131 I HN -0.181 nan 8.210 nan 0.000 0.575 132 P HA -0.061 nan 4.420 nan 0.000 0.217 132 P C 0.378 177.683 177.300 0.009 0.000 1.151 132 P CA 1.156 64.258 63.100 0.003 0.000 0.828 132 P CB -0.042 31.660 31.700 0.004 0.000 0.788 133 V N -6.075 113.844 119.914 0.008 0.000 3.182 133 V HA 0.629 4.750 4.120 0.001 0.000 0.308 133 V C 0.238 176.337 176.094 0.008 0.000 1.240 133 V CA -0.752 61.557 62.300 0.015 0.000 1.063 133 V CB 0.962 32.800 31.823 0.026 0.000 1.076 133 V HN 0.011 nan 8.190 nan 0.000 0.446 134 N N 0.001 118.709 118.700 0.013 0.000 2.741 134 N HA -0.190 4.550 4.740 0.001 0.000 0.251 134 N C 0.012 175.518 175.510 -0.006 0.000 1.112 134 N CA 1.559 54.614 53.050 0.007 0.000 0.750 134 N CB -1.095 37.395 38.487 0.006 0.000 1.119 134 N HN 0.970 nan 8.380 nan 0.000 0.561 135 K N 0.360 120.752 120.400 -0.013 0.000 2.107 135 K HA 0.185 4.506 4.320 0.001 0.000 0.251 135 K C 1.307 177.884 176.600 -0.038 0.000 1.012 135 K CA -0.508 55.757 56.287 -0.037 0.000 0.920 135 K CB 0.626 33.091 32.500 -0.058 0.000 1.033 135 K HN 0.066 nan 8.250 nan 0.000 0.478 136 K N 0.561 120.922 120.400 -0.066 0.000 2.360 136 K HA -0.105 4.215 4.320 0.001 0.000 0.201 136 K C 1.575 178.141 176.600 -0.057 0.000 1.046 136 K CA 1.608 57.861 56.287 -0.057 0.000 0.945 136 K CB -0.082 32.376 32.500 -0.070 0.000 0.750 136 K HN 0.718 nan 8.250 nan 0.000 0.464 137 T N -1.700 112.779 114.554 -0.124 0.000 3.060 137 T HA 0.047 4.397 4.350 0.001 0.000 0.249 137 T C 0.406 175.150 174.700 0.074 0.000 1.079 137 T CA -0.299 61.760 62.100 -0.069 0.000 1.013 137 T CB 0.136 68.801 68.868 -0.338 0.000 0.975 137 T HN -0.106 nan 8.240 nan 0.000 0.518 138 D N 1.511 121.933 120.400 0.038 0.000 2.313 138 D HA 0.341 4.981 4.640 0.001 0.000 0.247 138 D C -0.195 176.161 176.300 0.094 0.000 1.094 138 D CA -0.444 53.594 54.000 0.065 0.000 0.925 138 D CB 1.167 41.990 40.800 0.037 0.000 1.188 138 D HN 0.161 nan 8.370 nan 0.000 0.430 139 I N 2.208 122.846 120.570 0.113 0.000 2.378 139 I HA 0.220 4.390 4.170 0.001 0.000 0.291 139 I C -0.106 176.058 176.117 0.078 0.000 0.992 139 I CA -0.459 60.906 61.300 0.108 0.000 1.154 139 I CB 1.214 39.306 38.000 0.155 0.000 1.315 139 I HN 0.133 nan 8.210 nan 0.000 0.448 140 M N 5.458 125.085 119.600 0.045 0.000 2.227 140 M HA 0.428 4.909 4.480 0.001 0.000 0.335 140 M C -0.046 176.238 176.300 -0.027 0.000 1.053 140 M CA -0.653 54.663 55.300 0.027 0.000 0.973 140 M CB 1.703 34.316 32.600 0.021 0.000 1.623 140 M HN 0.563 nan 8.290 nan 0.000 0.434 141 A N 2.895 125.680 122.820 -0.058 0.000 2.621 141 A HA 0.632 4.953 4.320 0.001 0.000 0.329 141 A C 1.051 178.556 177.584 -0.132 0.000 1.458 141 A CA 0.404 52.293 52.037 -0.248 0.000 1.052 141 A CB -0.642 17.948 19.000 -0.684 0.000 1.142 141 A HN 1.160 nan 8.150 nan 0.000 0.523 142 G N 2.403 111.151 108.800 -0.086 0.000 2.591 142 G HA2 -0.391 3.569 3.960 0.001 0.000 0.298 142 G HA3 -0.391 3.569 3.960 0.001 0.000 0.298 142 G C 0.911 175.824 174.900 0.020 0.000 1.195 142 G CA 0.680 45.770 45.100 -0.016 0.000 0.989 142 G HN 1.247 nan 8.290 nan 0.000 0.551 143 E N 0.787 121.016 120.200 0.048 0.000 2.511 143 E HA 0.117 4.468 4.350 0.001 0.000 0.196 143 E C 0.205 176.848 176.600 0.071 0.000 1.066 143 E CA 0.550 56.981 56.400 0.051 0.000 0.871 143 E CB 0.051 29.781 29.700 0.050 0.000 0.863 143 E HN 0.299 nan 8.360 nan 0.000 0.520 144 K N 2.266 122.731 120.400 0.108 0.000 2.213 144 K HA 0.229 4.550 4.320 0.001 0.000 0.270 144 K C -0.491 176.185 176.600 0.126 0.000 1.002 144 K CA -0.592 55.780 56.287 0.141 0.000 0.868 144 K CB 2.023 34.677 32.500 0.257 0.000 1.093 144 K HN 0.008 nan 8.250 nan 0.000 0.454 145 K N 3.523 123.986 120.400 0.104 0.000 2.322 145 K HA 0.128 4.448 4.320 0.001 0.000 0.283 145 K C 0.760 177.439 176.600 0.131 0.000 1.042 145 K CA -0.054 56.291 56.287 0.098 0.000 0.958 145 K CB 0.263 32.808 32.500 0.076 0.000 0.984 145 K HN 0.674 nan 8.250 nan 0.000 0.473 146 I N 1.458 122.110 120.570 0.137 0.000 4.154 146 I HA 0.329 4.499 4.170 0.001 0.000 0.334 146 I C -0.098 176.103 176.117 0.139 0.000 1.371 146 I CA -0.531 60.865 61.300 0.161 0.000 1.110 146 I CB 0.436 38.556 38.000 0.199 0.000 1.085 146 I HN 0.529 nan 8.210 nan 0.000 0.398 147 M N 1.350 121.024 119.600 0.123 0.000 2.415 147 M HA 0.540 5.021 4.480 0.001 0.000 0.292 147 M C -1.672 174.681 176.300 0.088 0.000 1.107 147 M CA -0.282 55.087 55.300 0.116 0.000 0.927 147 M CB 2.009 34.713 32.600 0.174 0.000 1.808 147 M HN 0.178 nan 8.290 nan 0.000 0.509 148 G N 2.025 110.851 108.800 0.044 0.000 2.600 148 G HA2 0.970 4.930 3.960 0.001 0.000 0.303 148 G HA3 0.970 4.930 3.960 0.001 0.000 0.303 148 G C -1.816 173.036 174.900 -0.079 0.000 1.253 148 G CA -0.276 44.833 45.100 0.014 0.000 0.974 148 G HN 0.981 nan 8.290 nan 0.000 0.483 149 A N -1.239 121.526 122.820 -0.092 0.000 2.606 149 A HA 0.997 5.318 4.320 0.001 0.000 0.293 149 A C -0.467 177.012 177.584 -0.176 0.000 1.082 149 A CA 0.087 51.947 52.037 -0.295 0.000 0.685 149 A CB 1.403 20.285 19.000 -0.196 0.000 1.284 149 A HN 2.269 nan 8.150 nan 0.000 0.408 150 A N -0.483 122.049 122.820 -0.480 0.000 2.564 150 A HA 1.047 5.368 4.320 0.001 0.000 0.288 150 A C -0.013 177.418 177.584 -0.254 0.000 1.164 150 A CA -0.232 51.706 52.037 -0.165 0.000 0.712 150 A CB 1.434 20.329 19.000 -0.175 0.000 1.303 150 A HN 2.612 nan 8.150 nan 0.000 0.418 151 G N -2.085 106.768 108.800 0.087 0.000 2.495 151 G HA2 0.833 4.794 3.960 0.001 0.000 0.294 151 G HA3 0.833 4.794 3.960 0.001 0.000 0.294 151 G C -1.013 173.933 174.900 0.077 0.000 1.397 151 G CA 0.386 45.496 45.100 0.017 0.000 0.790 151 G HN 2.168 nan 8.290 nan 0.000 0.486 152 A N -0.768 122.041 122.820 -0.019 0.000 2.609 152 A HA 0.925 5.245 4.320 0.001 0.000 0.291 152 A C -0.804 176.788 177.584 0.013 0.000 1.096 152 A CA -0.516 51.534 52.037 0.021 0.000 0.684 152 A CB 1.503 20.537 19.000 0.057 0.000 1.282 152 A HN 0.884 nan 8.150 nan 0.000 0.412 153 M N -0.181 119.499 119.600 0.133 0.000 2.846 153 M HA 0.800 5.281 4.480 0.001 0.000 0.282 153 M C -0.363 176.083 176.300 0.243 0.000 1.266 153 M CA -0.621 54.789 55.300 0.184 0.000 0.766 153 M CB 2.669 35.338 32.600 0.114 0.000 1.739 153 M HN 0.837 nan 8.290 nan 0.000 0.442 154 R N -0.441 120.178 120.500 0.198 0.000 3.062 154 R HA 0.383 4.724 4.340 0.001 0.000 0.279 154 R C -1.557 174.814 176.300 0.118 0.000 1.003 154 R CA -0.439 55.769 56.100 0.180 0.000 0.872 154 R CB 1.140 31.579 30.300 0.230 0.000 1.280 154 R HN 0.660 nan 8.270 nan 0.000 0.516 155 K N 1.125 121.577 120.400 0.087 0.000 2.163 155 K HA 0.357 4.678 4.320 0.001 0.000 0.267 155 K C 0.955 177.598 176.600 0.071 0.000 1.098 155 K CA 0.698 57.026 56.287 0.068 0.000 1.062 155 K CB -0.516 32.015 32.500 0.052 0.000 1.033 155 K HN 1.129 nan 8.250 nan 0.000 0.396 156 G N -0.989 107.863 108.800 0.086 0.000 2.218 156 G HA2 0.283 4.243 3.960 0.001 0.000 0.216 156 G HA3 0.283 4.243 3.960 0.001 0.000 0.216 156 G C 0.267 175.254 174.900 0.145 0.000 0.994 156 G CA 0.235 45.400 45.100 0.108 0.000 0.637 156 G HN 2.037 nan 8.290 nan 0.000 0.505 157 A N -0.354 122.543 122.820 0.130 0.000 2.606 157 A HA 0.842 5.163 4.320 0.001 0.000 0.293 157 A C -0.788 176.924 177.584 0.213 0.000 1.082 157 A CA 0.096 52.203 52.037 0.116 0.000 0.685 157 A CB 1.342 nan 19.000 nan 0.000 1.284 157 A HN 1.120 nan 8.150 nan 0.000 0.408 158 K N 0.603 121.081 120.400 0.130 0.000 2.468 158 K HA 0.747 5.068 4.320 0.001 0.000 0.252 158 K C -1.775 174.808 176.600 -0.030 0.000 0.932 158 K CA -0.724 55.617 56.287 0.090 0.000 0.794 158 K CB 2.215 34.720 32.500 0.008 0.000 1.241 158 K HN 0.631 nan 8.250 nan 0.000 0.428 159 L N 2.584 123.656 121.223 -0.252 0.000 2.313 159 L HA 0.620 4.961 4.340 0.001 0.000 0.283 159 L C -1.791 175.048 176.870 -0.052 0.000 1.013 159 L CA -0.107 54.574 54.840 -0.265 0.000 0.816 159 L CB 1.215 42.843 42.059 -0.718 0.000 1.236 159 L HN 0.865 nan 8.230 nan 0.000 0.419 160 W N 5.764 126.966 121.300 -0.163 0.000 2.785 160 W HA 0.667 5.328 4.660 0.001 0.000 0.333 160 W C -1.383 175.093 176.519 -0.071 0.000 1.062 160 W CA -0.263 56.964 57.345 -0.196 0.000 1.233 160 W CB 1.117 30.421 29.460 -0.259 0.000 1.413 160 W HN 0.834 nan 8.180 nan 0.000 0.489 161 H N 2.789 121.329 119.070 -0.882 0.000 2.974 161 H HA 0.893 5.450 4.556 0.001 0.000 0.366 161 H C -1.482 173.115 175.328 -1.219 0.000 1.155 161 H CA -1.002 54.514 56.048 -0.887 0.000 1.186 161 H CB 1.362 30.925 29.762 -0.332 0.000 1.799 161 H HN 0.598 nan 8.280 nan 0.000 0.541 162 A N 1.746 123.821 122.820 -1.240 0.000 2.479 162 A HA 0.931 5.252 4.320 0.001 0.000 0.296 162 A C -1.199 175.969 177.584 -0.694 0.000 1.121 162 A CA -0.598 50.766 52.037 -1.122 0.000 0.743 162 A CB 1.500 19.576 19.000 -1.540 0.000 1.323 162 A HN 1.356 nan 8.150 nan 0.000 0.415 163 A N 1.031 123.638 122.820 -0.355 0.000 2.353 163 A HA 0.681 5.001 4.320 0.001 0.000 0.299 163 A C -0.674 176.888 177.584 -0.036 0.000 1.089 163 A CA -0.214 51.699 52.037 -0.206 0.000 0.736 163 A CB 0.790 19.709 19.000 -0.134 0.000 1.195 163 A HN 1.045 nan 8.150 nan 0.000 0.447 164 M N 3.746 123.390 119.600 0.073 0.000 2.180 164 M HA 0.463 4.943 4.480 0.001 0.000 0.350 164 M C -1.216 175.118 176.300 0.057 0.000 1.125 164 M CA -0.689 54.693 55.300 0.137 0.000 1.031 164 M CB 0.631 33.384 32.600 0.255 0.000 1.623 164 M HN 0.651 nan 8.290 nan 0.000 0.451 165 L N 6.148 127.416 121.223 0.074 0.000 2.565 165 L HA 0.070 4.411 4.340 0.001 0.000 0.275 165 L C 0.427 177.329 176.870 0.052 0.000 1.137 165 L CA -0.498 54.377 54.840 0.059 0.000 0.915 165 L CB 0.081 42.196 42.059 0.094 0.000 1.232 165 L HN 0.717 nan 8.230 nan 0.000 0.473 166 V N 1.813 121.719 119.914 -0.013 0.000 2.735 166 V HA -0.027 4.094 4.120 0.001 0.000 0.234 166 V C 0.488 176.610 176.094 0.047 0.000 1.121 166 V CA 0.557 62.855 62.300 -0.004 0.000 1.160 166 V CB -0.124 31.660 31.823 -0.064 0.000 0.908 166 V HN 1.031 nan 8.190 nan 0.000 0.495 167 H N -1.136 117.950 119.070 0.028 0.000 2.616 167 H HA 0.548 5.105 4.556 0.001 0.000 0.229 167 H C -0.348 175.008 175.328 0.047 0.000 1.418 167 H CA -0.407 55.658 56.048 0.028 0.000 1.248 167 H CB -0.741 29.030 29.762 0.015 0.000 1.822 167 H HN 0.116 nan 8.280 nan 0.000 0.522 168 T N 0.596 115.193 114.554 0.072 0.000 2.904 168 T HA 0.006 4.357 4.350 0.001 0.000 0.290 168 T C 0.169 174.967 174.700 0.162 0.000 1.018 168 T CA -0.399 61.771 62.100 0.117 0.000 1.075 168 T CB 0.879 69.820 68.868 0.122 0.000 0.986 168 T HN 0.527 nan 8.240 nan 0.000 0.523 169 D N 2.546 123.069 120.400 0.206 0.000 2.441 169 D HA 0.039 4.680 4.640 0.001 0.000 0.243 169 D C 1.210 177.576 176.300 0.110 0.000 1.257 169 D CA -0.009 54.084 54.000 0.155 0.000 1.027 169 D CB -0.131 40.768 40.800 0.165 0.000 1.084 169 D HN 0.444 nan 8.370 nan 0.000 0.514 170 L N 2.247 123.517 121.223 0.077 0.000 2.191 170 L HA -0.151 4.190 4.340 0.001 0.000 0.212 170 L C 1.621 178.488 176.870 -0.006 0.000 1.103 170 L CA 0.762 55.631 54.840 0.048 0.000 0.769 170 L CB -0.088 41.993 42.059 0.037 0.000 0.908 170 L HN 0.288 nan 8.230 nan 0.000 0.438 171 D N -0.289 120.104 120.400 -0.011 0.000 2.178 171 D HA -0.197 4.443 4.640 0.001 0.000 0.202 171 D C 2.099 178.346 176.300 -0.088 0.000 0.974 171 D CA 1.309 55.287 54.000 -0.037 0.000 0.841 171 D CB 0.102 40.896 40.800 -0.010 0.000 0.953 171 D HN 0.306 nan 8.370 nan 0.000 0.478 172 M N 0.306 119.833 119.600 -0.122 0.000 2.357 172 M HA 0.065 4.545 4.480 0.001 0.000 0.266 172 M C 1.972 177.918 176.300 -0.589 0.000 1.095 172 M CA 0.531 55.679 55.300 -0.254 0.000 1.156 172 M CB 0.084 32.545 32.600 -0.231 0.000 1.365 172 M HN -0.050 nan 8.290 nan 0.000 0.447 173 L N -0.633 120.234 121.223 -0.593 0.000 2.010 173 L HA -0.312 4.028 4.340 0.001 0.000 0.219 173 L C 2.104 178.842 176.870 -0.219 0.000 1.077 173 L CA 2.134 56.762 54.840 -0.353 0.000 0.773 173 L CB -0.517 41.564 42.059 0.037 0.000 0.892 173 L HN 0.349 nan 8.230 nan 0.000 0.436 174 S N -1.036 114.562 115.700 -0.170 0.000 2.406 174 S HA 0.009 4.480 4.470 0.001 0.000 0.228 174 S C 1.829 176.311 174.600 -0.196 0.000 1.020 174 S CA 0.900 59.022 58.200 -0.129 0.000 0.965 174 S CB -0.086 63.061 63.200 -0.088 0.000 0.798 174 S HN 0.680 nan 8.310 nan 0.000 0.488 175 A N 0.045 122.685 122.820 -0.299 0.000 1.943 175 A HA 0.177 4.497 4.320 0.001 0.000 0.213 175 A C 2.093 179.277 177.584 -0.667 0.000 1.181 175 A CA 0.664 52.426 52.037 -0.458 0.000 0.653 175 A CB -0.586 18.105 19.000 -0.515 0.000 0.833 175 A HN 0.348 nan 8.150 nan 0.000 0.451 176 V N 0.062 119.622 119.914 -0.589 0.000 2.871 176 V HA 0.137 4.258 4.120 0.001 0.000 0.256 176 V C 0.977 176.964 176.094 -0.179 0.000 1.082 176 V CA 0.676 62.731 62.300 -0.407 0.000 1.105 176 V CB -0.459 31.310 31.823 -0.090 0.000 0.713 176 V HN 0.423 nan 8.190 nan 0.000 0.473 195 R N 0.344 120.859 120.500 0.025 0.000 2.535 195 R HA 0.722 5.062 4.340 0.001 0.000 0.323 195 R C 1.072 177.405 176.300 0.056 0.000 0.979 195 R CA 0.914 57.037 56.100 0.038 0.000 1.120 195 R CB -0.566 29.752 30.300 0.030 0.000 1.306 195 R HN 1.261 nan 8.270 nan 0.000 0.540 196 V N -3.878 116.069 119.914 0.054 0.000 2.994 196 V HA 1.021 5.142 4.120 0.001 0.000 0.318 196 V C 0.023 176.162 176.094 0.075 0.000 1.085 196 V CA -1.094 61.251 62.300 0.074 0.000 0.998 196 V CB 1.645 33.510 31.823 0.070 0.000 1.063 196 V HN 0.691 nan 8.190 nan 0.000 0.447 197 A N 1.883 124.764 122.820 0.101 0.000 2.609 197 A HA 0.738 5.059 4.320 0.001 0.000 0.291 197 A C -1.003 176.635 177.584 0.090 0.000 1.096 197 A CA -0.905 51.171 52.037 0.065 0.000 0.684 197 A CB 1.235 20.280 19.000 0.076 0.000 1.282 197 A HN 0.944 nan 8.150 nan 0.000 0.412 198 N N -0.552 118.159 118.700 0.019 0.000 2.487 198 N HA 0.425 5.165 4.740 0.001 0.000 0.292 198 N C 1.080 176.652 175.510 0.104 0.000 1.108 198 N CA -0.699 52.388 53.050 0.061 0.000 0.956 198 N CB 1.817 40.329 38.487 0.041 0.000 1.176 198 N HN 0.298 nan 8.380 nan 0.000 0.484 199 V N 0.706 120.721 119.914 0.168 0.000 2.380 199 V HA -0.271 3.849 4.120 0.001 0.000 0.251 199 V C 2.164 178.370 176.094 0.186 0.000 1.063 199 V CA 2.251 64.693 62.300 0.237 0.000 1.055 199 V CB -0.951 30.965 31.823 0.155 0.000 0.657 199 V HN 0.935 nan 8.190 nan 0.000 0.455 200 T N -3.257 111.354 114.554 0.094 0.000 3.113 200 T HA -0.113 4.237 4.350 0.001 0.000 0.263 200 T C 1.297 175.977 174.700 -0.032 0.000 1.143 200 T CA 0.967 63.099 62.100 0.053 0.000 1.090 200 T CB -0.346 68.559 68.868 0.062 0.000 0.922 200 T HN 0.391 nan 8.240 nan 0.000 0.521 201 D N 0.349 120.652 120.400 -0.161 0.000 2.312 201 D HA 0.090 4.730 4.640 0.001 0.000 0.211 201 D C 0.868 176.885 176.300 -0.472 0.000 0.964 201 D CA 0.664 54.433 54.000 -0.386 0.000 0.877 201 D CB -0.100 40.328 40.800 -0.619 0.000 0.924 201 D HN 0.495 nan 8.370 nan 0.000 0.515 202 F N -0.522 119.446 119.950 0.030 0.000 2.557 202 F HA 0.117 4.645 4.527 0.001 0.000 0.278 202 F C 0.905 176.718 175.800 0.021 0.000 1.051 202 F CA -0.174 57.841 58.000 0.025 0.000 1.357 202 F CB 0.273 39.290 39.000 0.028 0.000 1.104 202 F HN -0.270 nan 8.300 nan 0.000 0.654 203 V N -2.093 117.941 119.914 0.200 0.000 3.007 203 V HA 0.523 4.644 4.120 0.001 0.000 0.311 203 V C -1.408 174.730 176.094 0.074 0.000 1.120 203 V CA -1.076 61.294 62.300 0.117 0.000 0.980 203 V CB 1.985 33.873 31.823 0.108 0.000 1.033 203 V HN 0.002 nan 8.190 nan 0.000 0.429 204 D N 2.150 122.579 120.400 0.048 0.000 2.422 204 D HA 0.513 5.153 4.640 0.001 0.000 0.227 204 D C -0.606 175.711 176.300 0.028 0.000 1.190 204 D CA 0.345 54.363 54.000 0.030 0.000 0.905 204 D CB 0.966 41.776 40.800 0.018 0.000 1.034 204 D HN 0.767 nan 8.370 nan 0.000 0.507 205 V N 2.803 122.738 119.914 0.035 0.000 3.078 205 V HA 0.655 4.775 4.120 0.001 0.000 0.311 205 V C -0.364 175.750 176.094 0.033 0.000 1.138 205 V CA -0.471 61.846 62.300 0.028 0.000 1.007 205 V CB 2.151 33.994 31.823 0.033 0.000 1.045 205 V HN 0.633 nan 8.190 nan 0.000 0.432 206 S N 4.594 120.304 115.700 0.017 0.000 2.713 206 S HA 0.485 4.956 4.470 0.001 0.000 0.283 206 S C 1.054 175.662 174.600 0.013 0.000 1.161 206 S CA -0.477 57.739 58.200 0.026 0.000 0.999 206 S CB 1.314 64.514 63.200 0.001 0.000 1.039 206 S HN 0.683 nan 8.310 nan 0.000 0.548 207 I N 0.715 121.301 120.570 0.027 0.000 2.315 207 I HA -0.156 4.015 4.170 0.001 0.000 0.248 207 I C 1.579 177.627 176.117 -0.114 0.000 1.117 207 I CA 1.325 62.600 61.300 -0.042 0.000 1.404 207 I CB -0.411 37.564 38.000 -0.042 0.000 1.071 207 I HN 0.675 nan 8.210 nan 0.000 0.419 208 D N 0.792 121.133 120.400 -0.099 0.000 2.104 208 D HA -0.210 4.430 4.640 0.001 0.000 0.194 208 D C 2.056 178.265 176.300 -0.151 0.000 0.994 208 D CA 1.291 55.206 54.000 -0.142 0.000 0.830 208 D CB -0.251 40.491 40.800 -0.098 0.000 0.959 208 D HN 0.368 nan 8.370 nan 0.000 0.452 209 E N 0.035 120.177 120.200 -0.096 0.000 2.085 209 E HA -0.126 4.224 4.350 0.001 0.000 0.194 209 E C 2.249 178.789 176.600 -0.101 0.000 0.994 209 E CA 0.709 57.060 56.400 -0.081 0.000 0.801 209 E CB 0.069 29.745 29.700 -0.041 0.000 0.743 209 E HN 0.072 nan 8.360 nan 0.000 0.453 210 V N 1.173 121.025 119.914 -0.104 0.000 2.343 210 V HA -0.266 3.855 4.120 0.001 0.000 0.247 210 V C 2.424 178.383 176.094 -0.225 0.000 1.051 210 V CA 1.882 64.112 62.300 -0.117 0.000 1.036 210 V CB -0.531 31.241 31.823 -0.086 0.000 0.654 210 V HN 0.235 nan 8.190 nan 0.000 0.451 211 R N 0.421 120.712 120.500 -0.349 0.000 2.073 211 R HA -0.181 4.160 4.340 0.001 0.000 0.234 211 R C 2.211 178.182 176.300 -0.548 0.000 1.134 211 R CA 2.001 57.689 56.100 -0.687 0.000 0.952 211 R CB -0.293 29.490 30.300 -0.862 0.000 0.850 211 R HN 0.518 nan 8.270 nan 0.000 0.433 212 N N 0.744 119.248 118.700 -0.327 0.000 2.120 212 N HA -0.141 4.600 4.740 0.001 0.000 0.188 212 N C 1.603 177.051 175.510 -0.103 0.000 1.024 212 N CA 1.564 54.499 53.050 -0.193 0.000 0.852 212 N CB -0.446 37.965 38.487 -0.126 0.000 1.003 212 N HN 0.327 nan 8.380 nan 0.000 0.424 213 A N 0.925 123.691 122.820 -0.089 0.000 1.933 213 A HA -0.028 4.292 4.320 0.001 0.000 0.218 213 A C 2.331 179.926 177.584 0.019 0.000 1.175 213 A CA 0.863 52.885 52.037 -0.025 0.000 0.628 213 A CB -0.673 18.315 19.000 -0.020 0.000 0.814 213 A HN 0.218 nan 8.150 nan 0.000 0.444 214 L N -0.660 120.549 121.223 -0.023 0.000 2.141 214 L HA -0.131 4.210 4.340 0.001 0.000 0.209 214 L C 2.383 179.363 176.870 0.182 0.000 1.094 214 L CA 0.914 55.799 54.840 0.075 0.000 0.763 214 L CB -0.394 41.583 42.059 -0.136 0.000 0.908 214 L HN 0.382 nan 8.230 nan 0.000 0.437 215 I N -0.714 119.911 120.570 0.091 0.000 2.202 215 I HA -0.274 3.897 4.170 0.001 0.000 0.242 215 I C 2.855 179.092 176.117 0.201 0.000 1.091 215 I CA 1.132 62.516 61.300 0.139 0.000 1.368 215 I CB -0.308 37.732 38.000 0.067 0.000 1.058 215 I HN 0.229 nan 8.210 nan 0.000 0.410 216 R N 1.183 121.761 120.500 0.132 0.000 2.062 216 R HA -0.138 4.203 4.340 0.001 0.000 0.231 216 R C 2.352 178.736 176.300 0.140 0.000 1.136 216 R CA 1.763 57.937 56.100 0.123 0.000 0.948 216 R CB -0.749 29.592 30.300 0.068 0.000 0.845 216 R HN 0.389 nan 8.270 nan 0.000 0.430 217 G N 0.610 109.492 108.800 0.137 0.000 2.599 217 G HA2 -0.310 3.651 3.960 0.001 0.000 0.219 217 G HA3 -0.310 3.651 3.960 0.001 0.000 0.219 217 G C 1.240 176.221 174.900 0.134 0.000 1.193 217 G CA 1.135 46.311 45.100 0.126 0.000 0.778 217 G HN 0.315 nan 8.290 nan 0.000 0.589 218 F N 1.417 121.412 119.950 0.076 0.000 2.146 218 F HA -0.005 4.522 4.527 0.001 0.000 0.298 218 F C 3.160 179.077 175.800 0.195 0.000 1.096 218 F CA 1.496 59.566 58.000 0.117 0.000 1.275 218 F CB -0.340 38.732 39.000 0.121 0.000 1.008 218 F HN 0.104 nan 8.300 nan 0.000 0.480 219 S N -0.477 115.476 115.700 0.422 0.000 2.368 219 S HA -0.158 4.312 4.470 0.001 0.000 0.224 219 S C 1.885 176.568 174.600 0.139 0.000 1.029 219 S CA 1.147 59.545 58.200 0.330 0.000 0.988 219 S CB -0.330 63.069 63.200 0.330 0.000 0.838 219 S HN 0.409 nan 8.310 nan 0.000 0.462 220 E N 0.556 120.815 120.200 0.099 0.000 2.070 220 E HA -0.141 4.210 4.350 0.001 0.000 0.197 220 E C 1.899 178.444 176.600 -0.093 0.000 1.004 220 E CA 1.582 58.000 56.400 0.030 0.000 0.805 220 E CB -0.227 29.488 29.700 0.024 0.000 0.744 220 E HN 0.347 nan 8.360 nan 0.000 0.451 221 T N 0.377 114.855 114.554 -0.127 0.000 3.035 221 T HA 0.090 4.441 4.350 0.001 0.000 0.259 221 T C 1.575 176.053 174.700 -0.369 0.000 1.078 221 T CA 0.459 62.405 62.100 -0.256 0.000 1.132 221 T CB 0.216 68.927 68.868 -0.261 0.000 0.900 221 T HN 0.034 nan 8.240 nan 0.000 0.480 222 L N -0.139 120.941 121.223 -0.238 0.000 2.693 222 L HA 0.266 4.607 4.340 0.001 0.000 0.235 222 L C -0.048 176.761 176.870 -0.102 0.000 1.127 222 L CA -0.073 54.667 54.840 -0.167 0.000 0.914 222 L CB 0.001 42.070 42.059 0.018 0.000 1.193 222 L HN 0.291 nan 8.230 nan 0.000 0.502 223 H N 0.389 119.456 119.070 -0.005 0.000 2.819 223 H HA -0.098 4.458 4.556 0.001 0.000 0.315 223 H C -0.277 175.014 175.328 -0.062 0.000 1.242 223 H CA 0.822 56.856 56.048 -0.024 0.000 1.157 223 H CB -1.533 28.215 29.762 -0.024 0.000 1.451 223 H HN 0.347 nan 8.280 nan 0.000 0.430 224 I N -0.597 119.963 120.570 -0.017 0.000 2.569 224 I HA 0.409 4.579 4.170 0.001 0.000 0.290 224 I C -0.456 175.496 176.117 -0.275 0.000 1.088 224 I CA -0.228 60.944 61.300 -0.214 0.000 1.047 224 I CB 1.697 39.439 38.000 -0.430 0.000 1.237 224 I HN 0.242 nan 8.210 nan 0.000 0.421 225 D N 7.350 127.630 120.400 -0.201 0.000 2.393 225 D HA 0.329 4.969 4.640 0.001 0.000 0.232 225 D C -0.894 175.323 176.300 -0.139 0.000 1.192 225 D CA -0.222 53.721 54.000 -0.096 0.000 0.882 225 D CB 0.289 41.071 40.800 -0.031 0.000 1.038 225 D HN 0.353 nan 8.370 nan 0.000 0.499 226 F N 1.025 121.024 119.950 0.081 0.000 2.444 226 F HA 0.524 5.051 4.527 0.001 0.000 0.360 226 F C 1.342 177.181 175.800 0.066 0.000 1.106 226 F CA -0.432 57.617 58.000 0.082 0.000 1.170 226 F CB 1.073 40.134 39.000 0.102 0.000 1.113 226 F HN 0.598 nan 8.300 nan 0.000 0.521 227 R N 2.816 123.445 120.500 0.214 0.000 2.514 227 R HA 0.449 4.790 4.340 0.001 0.000 0.301 227 R C -0.372 176.009 176.300 0.135 0.000 0.962 227 R CA -1.090 55.094 56.100 0.140 0.000 0.882 227 R CB 0.602 30.951 30.300 0.082 0.000 1.143 227 R HN 0.730 nan 8.270 nan 0.000 0.452 228 E N 1.526 121.786 120.200 0.101 0.000 2.480 228 E HA 0.119 4.469 4.350 0.001 0.000 0.258 228 E C -0.776 175.862 176.600 0.063 0.000 0.984 228 E CA 0.427 56.875 56.400 0.080 0.000 0.930 228 E CB 0.521 30.252 29.700 0.051 0.000 0.936 228 E HN 0.644 nan 8.360 nan 0.000 0.466 229 D N 1.818 122.254 120.400 0.059 0.000 2.559 229 D HA 0.399 5.040 4.640 0.001 0.000 0.250 229 D C -1.311 174.999 176.300 0.017 0.000 1.135 229 D CA -0.428 53.595 54.000 0.039 0.000 0.955 229 D CB 1.664 42.496 40.800 0.052 0.000 1.442 229 D HN 0.473 nan 8.370 nan 0.000 0.471 230 T N -1.058 113.498 114.554 0.002 0.000 2.940 230 T HA 0.508 4.859 4.350 0.001 0.000 0.288 230 T C 0.732 175.416 174.700 -0.026 0.000 1.033 230 T CA -0.832 61.255 62.100 -0.021 0.000 1.033 230 T CB 0.774 69.628 68.868 -0.023 0.000 1.079 230 T HN 0.465 nan 8.240 nan 0.000 0.496 231 I N 2.632 123.168 120.570 -0.057 0.000 3.003 231 I HA 0.132 4.302 4.170 0.001 0.000 0.294 231 I C 0.968 177.074 176.117 -0.019 0.000 1.237 231 I CA 0.134 61.404 61.300 -0.050 0.000 1.417 231 I CB 0.736 38.677 38.000 -0.099 0.000 1.340 231 I HN 1.053 nan 8.210 nan 0.000 0.594 232 T N 2.335 116.887 114.554 -0.003 0.000 2.918 232 T HA 0.397 4.747 4.350 0.001 0.000 0.283 232 T C 1.075 175.778 174.700 0.006 0.000 1.001 232 T CA -0.042 62.058 62.100 -0.001 0.000 1.041 232 T CB 1.615 70.481 68.868 -0.003 0.000 1.028 232 T HN 0.741 nan 8.240 nan 0.000 0.511 233 E N 1.019 121.220 120.200 0.002 0.000 2.058 233 E HA -0.107 4.244 4.350 0.001 0.000 0.194 233 E C 2.501 179.104 176.600 0.006 0.000 0.997 233 E CA 2.502 58.905 56.400 0.004 0.000 0.801 233 E CB -1.703 27.997 29.700 -0.001 0.000 0.746 233 E HN 0.984 nan 8.360 nan 0.000 0.450 234 K N 0.859 121.258 120.400 -0.001 0.000 2.057 234 K HA -0.161 4.159 4.320 0.001 0.000 0.207 234 K C 2.143 178.745 176.600 0.004 0.000 1.049 234 K CA 1.751 58.035 56.287 -0.004 0.000 0.931 234 K CB -0.636 31.855 32.500 -0.015 0.000 0.714 234 K HN 0.681 nan 8.250 nan 0.000 0.440 235 E N -0.509 119.699 120.200 0.014 0.000 2.107 235 E HA -0.157 4.194 4.350 0.001 0.000 0.191 235 E C 2.261 178.898 176.600 0.061 0.000 0.982 235 E CA 1.115 57.535 56.400 0.033 0.000 0.809 235 E CB 0.077 29.800 29.700 0.040 0.000 0.756 235 E HN 0.716 nan 8.360 nan 0.000 0.459 236 E N 0.935 121.173 120.200 0.063 0.000 2.072 236 E HA -0.148 4.203 4.350 0.001 0.000 0.191 236 E C 2.003 178.636 176.600 0.055 0.000 0.985 236 E CA 1.727 58.188 56.400 0.101 0.000 0.801 236 E CB -0.108 29.636 29.700 0.074 0.000 0.750 236 E HN 0.144 nan 8.360 nan 0.000 0.452 237 S N 0.325 116.041 115.700 0.026 0.000 2.402 237 S HA -0.088 4.383 4.470 0.001 0.000 0.229 237 S C 1.980 176.577 174.600 -0.004 0.000 1.021 237 S CA 0.920 59.125 58.200 0.008 0.000 0.974 237 S CB -0.351 62.851 63.200 0.004 0.000 0.800 237 S HN 0.386 nan 8.310 nan 0.000 0.484 238 L N 0.572 121.792 121.223 -0.005 0.000 2.446 238 L HA 0.278 4.618 4.340 0.001 0.000 0.219 238 L C 2.473 179.321 176.870 -0.036 0.000 1.116 238 L CA 1.057 55.885 54.840 -0.019 0.000 0.844 238 L CB -0.922 41.126 42.059 -0.019 0.000 0.970 238 L HN 0.473 nan 8.230 nan 0.000 0.457 239 A N 0.557 123.347 122.820 -0.051 0.000 1.854 239 A HA -0.171 4.150 4.320 0.001 0.000 0.214 239 A C 2.633 180.130 177.584 -0.145 0.000 1.192 239 A CA 1.743 53.687 52.037 -0.155 0.000 0.611 239 A CB -0.800 18.030 19.000 -0.282 0.000 0.832 239 A HN 0.407 nan 8.150 nan 0.000 0.442 240 R N 0.355 120.788 120.500 -0.111 0.000 2.119 240 R HA -0.216 4.125 4.340 0.001 0.000 0.246 240 R C 2.027 178.353 176.300 0.043 0.000 1.146 240 R CA 2.430 58.513 56.100 -0.029 0.000 0.962 240 R CB -1.477 28.815 30.300 -0.014 0.000 0.863 240 R HN 0.859 nan 8.270 nan 0.000 0.442 241 E N 0.169 120.372 120.200 0.004 0.000 2.106 241 E HA -0.088 4.263 4.350 0.001 0.000 0.192 241 E C 2.161 178.752 176.600 -0.015 0.000 0.984 241 E CA 1.120 57.518 56.400 -0.004 0.000 0.806 241 E CB -0.154 29.535 29.700 -0.017 0.000 0.750 241 E HN 0.602 nan 8.360 nan 0.000 0.458 242 L N 0.075 121.293 121.223 -0.008 0.000 2.093 242 L HA -0.095 4.246 4.340 0.001 0.000 0.208 242 L C 2.494 179.397 176.870 0.056 0.000 1.085 242 L CA 1.080 55.920 54.840 -0.001 0.000 0.755 242 L CB -0.439 41.646 42.059 0.043 0.000 0.904 242 L HN 0.249 nan 8.230 nan 0.000 0.435 243 F N 1.081 120.992 119.950 -0.064 0.000 2.128 243 F HA -0.175 4.353 4.527 0.001 0.000 0.295 243 F C 2.161 177.927 175.800 -0.057 0.000 1.100 243 F CA 1.467 59.435 58.000 -0.053 0.000 1.260 243 F CB -0.214 38.694 39.000 -0.154 0.000 1.009 243 F HN 0.038 nan 8.300 nan 0.000 0.476 244 D N 0.894 121.232 120.400 -0.102 0.000 2.116 244 D HA -0.199 4.442 4.640 0.001 0.000 0.193 244 D C 2.323 178.484 176.300 -0.232 0.000 0.998 244 D CA 2.562 56.446 54.000 -0.193 0.000 0.836 244 D CB -0.406 40.381 40.800 -0.022 0.000 0.951 244 D HN 0.471 nan 8.370 nan 0.000 0.449 245 K N 0.330 120.629 120.400 -0.168 0.000 2.284 245 K HA 0.096 4.416 4.320 0.001 0.000 0.198 245 K C 1.907 178.390 176.600 -0.195 0.000 1.048 245 K CA 0.828 57.027 56.287 -0.147 0.000 0.987 245 K CB 0.290 32.730 32.500 -0.102 0.000 0.800 245 K HN 0.082 nan 8.250 nan 0.000 0.486 246 K N -1.824 118.403 120.400 -0.288 0.000 2.557 246 K HA 0.266 4.587 4.320 0.001 0.000 0.246 246 K C 1.698 177.978 176.600 -0.534 0.000 1.206 246 K CA 0.143 56.137 56.287 -0.489 0.000 0.820 246 K CB 0.157 32.152 32.500 -0.841 0.000 1.588 246 K HN 0.164 nan 8.250 nan 0.000 0.409 247 Y N 1.519 121.472 120.300 -0.578 0.000 2.465 247 Y HA -0.181 4.369 4.550 0.001 0.000 0.289 247 Y C 2.257 178.033 175.900 -0.206 0.000 1.150 247 Y CA 1.515 59.370 58.100 -0.407 0.000 1.293 247 Y CB -0.047 38.303 38.460 -0.183 0.000 0.977 247 Y HN 0.249 nan 8.280 nan 0.000 0.556 248 S N -2.083 113.385 115.700 -0.387 0.000 2.558 248 S HA 0.018 4.489 4.470 0.001 0.000 0.217 248 S C 0.942 175.418 174.600 -0.207 0.000 0.975 248 S CA 0.106 57.992 58.200 -0.523 0.000 0.912 248 S CB -0.334 62.090 63.200 -1.292 0.000 0.776 248 S HN 0.212 nan 8.310 nan 0.000 0.526 249 T N 1.100 115.588 114.554 -0.110 0.000 2.913 249 T HA 0.266 4.617 4.350 0.001 0.000 0.287 249 T C 0.764 175.496 174.700 0.053 0.000 1.008 249 T CA -0.454 61.630 62.100 -0.027 0.000 1.067 249 T CB 1.386 70.248 68.868 -0.011 0.000 0.996 249 T HN 0.431 nan 8.240 nan 0.000 0.513 250 E N 1.530 121.746 120.200 0.026 0.000 2.158 250 E HA -0.088 4.263 4.350 0.001 0.000 0.191 250 E C 1.348 177.955 176.600 0.012 0.000 0.982 250 E CA 0.753 57.167 56.400 0.024 0.000 0.823 250 E CB 0.125 29.829 29.700 0.006 0.000 0.766 250 E HN 0.712 nan 8.360 nan 0.000 0.468 251 E N 1.117 121.328 120.200 0.017 0.000 2.063 251 E HA -0.261 4.090 4.350 0.001 0.000 0.221 251 E C 1.487 178.103 176.600 0.025 0.000 1.052 251 E CA 1.987 58.396 56.400 0.016 0.000 0.891 251 E CB -0.939 28.779 29.700 0.030 0.000 0.792 251 E HN 0.511 nan 8.360 nan 0.000 0.482 252 W N 1.562 122.797 121.300 -0.107 0.000 2.333 252 W HA -0.229 4.431 4.660 0.001 0.000 0.316 252 W C 1.616 178.059 176.519 -0.126 0.000 1.215 252 W CA 1.830 59.092 57.345 -0.137 0.000 1.278 252 W CB -0.502 28.848 29.460 -0.183 0.000 1.154 252 W HN 0.080 nan 8.180 nan 0.000 0.486 253 N N 0.097 118.768 118.700 -0.048 0.000 2.135 253 N HA -0.156 4.585 4.740 0.001 0.000 0.186 253 N C 1.668 177.061 175.510 -0.196 0.000 1.027 253 N CA 1.723 54.692 53.050 -0.135 0.000 0.849 253 N CB -0.607 37.932 38.487 0.088 0.000 1.002 253 N HN 0.142 nan 8.380 nan 0.000 0.425 254 M N -0.294 119.234 119.600 -0.120 0.000 2.514 254 M HA 0.141 4.621 4.480 0.001 0.000 0.258 254 M C 0.682 176.892 176.300 -0.149 0.000 1.119 254 M CA 0.235 55.469 55.300 -0.109 0.000 1.111 254 M CB -0.907 31.659 32.600 -0.057 0.000 1.390 254 M HN 0.231 nan 8.290 nan 0.000 0.475 255 G N 1.102 109.788 108.800 -0.189 0.000 2.289 255 G HA2 -0.216 3.745 3.960 0.001 0.000 0.280 255 G HA3 -0.216 3.745 3.960 0.001 0.000 0.280 255 G C 0.757 175.587 174.900 -0.117 0.000 1.089 255 G CA 0.143 45.125 45.100 -0.196 0.000 0.939 255 G HN 0.447 nan 8.290 nan 0.000 0.499 256 L N -0.895 120.280 121.223 -0.080 0.000 2.179 256 L HA 0.248 4.588 4.340 0.001 0.000 0.208 256 L C 1.939 178.784 176.870 -0.042 0.000 1.096 256 L CA 1.342 56.151 54.840 -0.052 0.000 0.779 256 L CB -0.436 41.602 42.059 -0.035 0.000 0.922 256 L HN 0.625 nan 8.230 nan 0.000 0.443 257 L N 0.000 121.200 121.223 -0.039 0.000 2.949 257 L HA 0.000 4.341 4.340 0.001 0.000 0.249 257 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 257 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502