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 2h6r_1_G DATA FIRST_RESID 1 DATA SEQUENCE MVIVINYKTY NESIGNRGLE IAKIAEKVSE ESGITIGVAP QFVDLRMIVE DATA SEQUENCE NVNIPVYAQH IDNINPGSHT GHILAEAIKD CGCKGTLINH SEKRMLLADI DATA SEQUENCE EAVINKCKNL GLETIVCTNN INTSKAVAAL SPDCIAVEPP XXXXXXXXXX DATA SEQUENCE XXXXXXXEGT VRAVKEINKD VKVLCGAGIS KGEDVKAALD LGAEGVLLAS DATA SEQUENCE GVVKAKNVEE AIRELIK 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 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 V N 3.248 123.172 119.914 0.016 0.000 2.752 2 V HA 0.578 4.682 4.120 -0.026 0.000 0.302 2 V C -1.018 175.084 176.094 0.014 0.000 1.133 2 V CA -0.752 61.560 62.300 0.020 0.000 0.919 2 V CB 2.007 33.838 31.823 0.013 0.000 1.026 2 V HN 0.167 nan 8.190 nan 0.000 0.429 3 I N 4.552 125.137 120.570 0.025 0.000 2.498 3 I HA 0.629 4.784 4.170 -0.026 0.000 0.290 3 I C -0.540 175.597 176.117 0.034 0.000 1.032 3 I CA -0.852 60.462 61.300 0.024 0.000 1.073 3 I CB 1.994 40.011 38.000 0.030 0.000 1.251 3 I HN 0.313 nan 8.210 nan 0.000 0.426 4 V N 6.711 126.635 119.914 0.017 0.000 2.483 4 V HA 0.472 4.577 4.120 -0.026 0.000 0.297 4 V C 0.022 176.153 176.094 0.061 0.000 1.027 4 V CA -0.485 61.828 62.300 0.020 0.000 0.855 4 V CB 2.324 34.093 31.823 -0.091 0.000 0.995 4 V HN 0.464 nan 8.190 nan 0.000 0.424 5 I N 4.393 125.037 120.570 0.123 0.000 2.297 5 I HA 0.322 4.477 4.170 -0.026 0.000 0.291 5 I C 0.195 176.473 176.117 0.269 0.000 1.033 5 I CA -0.239 61.162 61.300 0.168 0.000 1.253 5 I CB 0.985 39.100 38.000 0.193 0.000 1.396 5 I HN 0.519 nan 8.210 nan 0.000 0.476 6 N N 5.082 123.906 118.700 0.206 0.000 2.458 6 N HA 0.102 4.826 4.740 -0.026 0.000 0.270 6 N C 0.184 175.901 175.510 0.345 0.000 1.102 6 N CA 0.177 53.365 53.050 0.230 0.000 0.967 6 N CB 0.649 39.219 38.487 0.138 0.000 1.078 6 N HN 0.298 nan 8.380 nan 0.000 0.471 7 Y N 3.247 123.575 120.300 0.046 0.000 2.448 7 Y HA 0.139 4.679 4.550 -0.017 0.000 0.289 7 Y C 1.464 177.434 175.900 0.117 0.000 1.114 7 Y CA 0.113 58.270 58.100 0.094 0.000 1.235 7 Y CB -0.156 38.320 38.460 0.028 0.000 1.045 7 Y HN 0.574 nan 8.280 nan 0.000 0.554 8 K N -0.707 119.767 120.400 0.123 0.000 1.692 8 K HA -0.311 3.993 4.320 -0.026 0.000 0.132 8 K C 0.747 177.277 176.600 -0.116 0.000 1.028 8 K CA 2.324 58.553 56.287 -0.096 0.000 0.304 8 K CB -1.652 30.697 32.500 -0.253 0.000 0.686 8 K HN 0.371 nan 8.250 nan 0.000 0.815 9 T N -2.302 112.091 114.554 -0.268 0.000 3.460 9 T HA 0.336 4.670 4.350 -0.026 0.000 0.304 9 T C -0.121 174.483 174.700 -0.161 0.000 0.991 9 T CA -0.529 61.470 62.100 -0.168 0.000 0.975 9 T CB -0.282 68.491 68.868 -0.158 0.000 1.196 9 T HN 0.321 nan 8.240 nan 0.000 0.490 10 Y N 1.973 122.266 120.300 -0.011 0.000 2.457 10 Y HA 0.240 4.773 4.550 -0.028 0.000 0.341 10 Y C 1.783 177.673 175.900 -0.016 0.000 1.240 10 Y CA -0.150 57.936 58.100 -0.023 0.000 1.437 10 Y CB 0.294 38.724 38.460 -0.050 0.000 1.328 10 Y HN 0.132 nan 8.280 nan 0.000 0.588 11 N N 0.688 119.480 118.700 0.154 0.000 2.396 11 N HA -0.124 4.600 4.740 -0.026 0.000 0.180 11 N C 0.664 176.211 175.510 0.062 0.000 1.028 11 N CA 0.607 53.706 53.050 0.081 0.000 0.893 11 N CB 0.073 38.595 38.487 0.058 0.000 0.967 11 N HN 0.648 nan 8.380 nan 0.000 0.440 12 E N -0.337 119.898 120.200 0.057 0.000 2.481 12 E HA 0.004 4.338 4.350 -0.026 0.000 0.195 12 E C 0.725 177.302 176.600 -0.038 0.000 1.047 12 E CA 0.333 56.725 56.400 -0.013 0.000 0.867 12 E CB 0.322 29.976 29.700 -0.077 0.000 0.858 12 E HN 0.256 nan 8.360 nan 0.000 0.513 13 S N -0.355 115.354 115.700 0.016 0.000 2.651 13 S HA 0.316 4.771 4.470 -0.026 0.000 0.246 13 S C 0.224 174.918 174.600 0.156 0.000 1.039 13 S CA -0.568 57.642 58.200 0.017 0.000 1.013 13 S CB -0.196 62.975 63.200 -0.047 0.000 0.861 13 S HN 0.005 nan 8.310 nan 0.000 0.485 14 I N 2.489 123.119 120.570 0.100 0.000 2.331 14 I HA 0.551 4.705 4.170 -0.026 0.000 0.292 14 I C 1.382 177.547 176.117 0.080 0.000 0.998 14 I CA -0.020 61.336 61.300 0.093 0.000 1.267 14 I CB 0.877 38.916 38.000 0.065 0.000 1.386 14 I HN 0.497 nan 8.210 nan 0.000 0.476 15 G N 5.827 114.675 108.800 0.080 0.000 2.622 15 G HA2 -0.413 3.531 3.960 -0.026 0.000 0.307 15 G HA3 -0.413 3.531 3.960 -0.026 0.000 0.307 15 G C 0.692 175.632 174.900 0.066 0.000 1.226 15 G CA 0.928 46.066 45.100 0.062 0.000 0.997 15 G HN 0.687 nan 8.290 nan 0.000 0.551 16 N N 0.703 119.432 118.700 0.048 0.000 2.348 16 N HA -0.021 4.704 4.740 -0.026 0.000 0.185 16 N C 2.210 177.748 175.510 0.047 0.000 1.019 16 N CA 1.586 54.662 53.050 0.043 0.000 0.880 16 N CB -0.155 38.349 38.487 0.029 0.000 0.965 16 N HN 0.465 nan 8.380 nan 0.000 0.437 17 R N -0.405 120.123 120.500 0.047 0.000 2.092 17 R HA 0.099 4.423 4.340 -0.026 0.000 0.231 17 R C 2.159 178.486 176.300 0.045 0.000 1.119 17 R CA 1.196 57.316 56.100 0.032 0.000 0.970 17 R CB -0.832 29.482 30.300 0.023 0.000 0.864 17 R HN 0.258 nan 8.270 nan 0.000 0.440 18 G N -0.426 108.444 108.800 0.117 0.000 2.683 18 G HA2 -0.093 3.851 3.960 -0.026 0.000 0.213 18 G HA3 -0.093 3.851 3.960 -0.026 0.000 0.213 18 G C 1.301 176.369 174.900 0.280 0.000 1.142 18 G CA -0.155 45.109 45.100 0.273 0.000 0.793 18 G HN 0.235 nan 8.290 nan 0.000 0.534 19 L N -0.089 121.220 121.223 0.144 0.000 2.109 19 L HA 0.078 4.402 4.340 -0.026 0.000 0.207 19 L C 2.586 179.503 176.870 0.079 0.000 1.086 19 L CA 0.885 55.783 54.840 0.097 0.000 0.760 19 L CB 0.004 42.097 42.059 0.058 0.000 0.910 19 L HN 0.091 nan 8.230 nan 0.000 0.437 20 E N 0.171 120.408 120.200 0.061 0.000 2.150 20 E HA -0.152 4.182 4.350 -0.026 0.000 0.193 20 E C 2.192 178.815 176.600 0.037 0.000 0.985 20 E CA 1.056 57.478 56.400 0.036 0.000 0.814 20 E CB 0.041 29.752 29.700 0.018 0.000 0.752 20 E HN 0.592 nan 8.360 nan 0.000 0.466 21 I N 0.558 121.157 120.570 0.048 0.000 2.546 21 I HA -0.142 4.012 4.170 -0.026 0.000 0.255 21 I C 2.345 178.522 176.117 0.100 0.000 1.163 21 I CA 0.684 62.003 61.300 0.032 0.000 1.457 21 I CB -0.514 37.447 38.000 -0.066 0.000 1.092 21 I HN -0.046 nan 8.210 nan 0.000 0.434 22 A N 2.445 125.355 122.820 0.150 0.000 1.872 22 A HA -0.177 4.128 4.320 -0.026 0.000 0.214 22 A C 2.331 179.957 177.584 0.069 0.000 1.187 22 A CA 1.397 53.511 52.037 0.129 0.000 0.614 22 A CB -0.427 18.636 19.000 0.105 0.000 0.826 22 A HN 0.452 nan 8.150 nan 0.000 0.442 23 K N -0.524 119.907 120.400 0.051 0.000 2.288 23 K HA 0.023 4.327 4.320 -0.026 0.000 0.201 23 K C 1.506 178.122 176.600 0.027 0.000 1.048 23 K CA 0.989 57.295 56.287 0.032 0.000 0.956 23 K CB -0.268 32.247 32.500 0.025 0.000 0.746 23 K HN 0.350 nan 8.250 nan 0.000 0.461 24 I N 2.056 122.643 120.570 0.029 0.000 2.353 24 I HA -0.105 4.049 4.170 -0.026 0.000 0.248 24 I C 2.515 178.645 176.117 0.022 0.000 1.119 24 I CA 1.063 62.373 61.300 0.018 0.000 1.417 24 I CB -1.124 36.881 38.000 0.009 0.000 1.078 24 I HN 0.191 nan 8.210 nan 0.000 0.421 25 A N 0.006 122.848 122.820 0.035 0.000 2.014 25 A HA -0.180 4.124 4.320 -0.026 0.000 0.218 25 A C 2.315 179.920 177.584 0.035 0.000 1.163 25 A CA 1.193 53.254 52.037 0.040 0.000 0.652 25 A CB -0.481 18.559 19.000 0.065 0.000 0.808 25 A HN 0.470 nan 8.150 nan 0.000 0.449 26 E N -0.023 120.197 120.200 0.033 0.000 2.107 26 E HA -0.156 4.178 4.350 -0.026 0.000 0.191 26 E C 2.199 178.810 176.600 0.018 0.000 0.982 26 E CA 1.360 57.774 56.400 0.024 0.000 0.809 26 E CB -0.014 29.698 29.700 0.021 0.000 0.756 26 E HN 0.421 nan 8.360 nan 0.000 0.459 27 K N 0.253 120.663 120.400 0.016 0.000 2.026 27 K HA -0.089 4.215 4.320 -0.026 0.000 0.208 27 K C 2.154 178.761 176.600 0.011 0.000 1.048 27 K CA 1.309 57.603 56.287 0.012 0.000 0.929 27 K CB -0.951 31.555 32.500 0.010 0.000 0.713 27 K HN 0.319 nan 8.250 nan 0.000 0.439 28 V N -0.974 118.948 119.914 0.012 0.000 3.217 28 V HA 0.067 4.172 4.120 -0.026 0.000 0.264 28 V C 2.244 178.346 176.094 0.013 0.000 1.135 28 V CA 2.143 64.449 62.300 0.011 0.000 1.142 28 V CB -0.542 31.287 31.823 0.010 0.000 0.754 28 V HN 0.487 nan 8.190 nan 0.000 0.484 29 S N 2.206 117.916 115.700 0.016 0.000 2.406 29 S HA -0.124 4.330 4.470 -0.026 0.000 0.228 29 S C 1.564 176.173 174.600 0.014 0.000 1.020 29 S CA 1.402 59.613 58.200 0.018 0.000 0.965 29 S CB -0.256 62.957 63.200 0.022 0.000 0.798 29 S HN 0.960 nan 8.310 nan 0.000 0.488 30 E N 0.131 120.338 120.200 0.012 0.000 2.496 30 E HA 0.333 4.667 4.350 -0.026 0.000 0.200 30 E C 0.702 177.306 176.600 0.007 0.000 1.016 30 E CA -0.127 56.279 56.400 0.009 0.000 0.962 30 E CB 0.178 29.882 29.700 0.008 0.000 1.071 30 E HN 0.535 nan 8.360 nan 0.000 0.457 31 E N -0.369 119.835 120.200 0.008 0.000 2.606 31 E HA 0.163 4.497 4.350 -0.026 0.000 0.224 31 E C 0.842 177.446 176.600 0.006 0.000 0.930 31 E CA 0.242 56.645 56.400 0.006 0.000 1.125 31 E CB 0.512 30.215 29.700 0.005 0.000 1.123 31 E HN 0.157 nan 8.360 nan 0.000 0.522 32 S N -1.670 114.034 115.700 0.007 0.000 2.653 32 S HA 0.262 4.717 4.470 -0.026 0.000 0.259 32 S C 1.085 175.689 174.600 0.008 0.000 1.076 32 S CA 0.821 59.025 58.200 0.007 0.000 1.051 32 S CB 0.954 64.159 63.200 0.007 0.000 0.994 32 S HN 0.384 nan 8.310 nan 0.000 0.552 33 G N 1.277 110.083 108.800 0.009 0.000 2.132 33 G HA2 -0.168 3.776 3.960 -0.026 0.000 0.234 33 G HA3 -0.168 3.776 3.960 -0.026 0.000 0.234 33 G C -0.384 174.523 174.900 0.012 0.000 0.989 33 G CA 0.291 45.396 45.100 0.010 0.000 0.676 33 G HN 0.453 nan 8.290 nan 0.000 0.522 34 I N 0.974 121.552 120.570 0.014 0.000 2.378 34 I HA 0.504 4.658 4.170 -0.026 0.000 0.291 34 I C 0.759 176.890 176.117 0.023 0.000 0.992 34 I CA -0.738 60.572 61.300 0.017 0.000 1.154 34 I CB 1.933 39.943 38.000 0.016 0.000 1.315 34 I HN 0.081 nan 8.210 nan 0.000 0.448 35 T N 7.024 121.595 114.554 0.028 0.000 2.799 35 T HA 0.420 4.754 4.350 -0.026 0.000 0.296 35 T C -0.282 174.447 174.700 0.048 0.000 0.947 35 T CA -0.165 61.957 62.100 0.037 0.000 1.141 35 T CB -0.258 68.635 68.868 0.041 0.000 0.891 35 T HN 0.253 nan 8.240 nan 0.000 0.533 36 I N 4.984 125.587 120.570 0.054 0.000 2.436 36 I HA 0.509 4.663 4.170 -0.026 0.000 0.289 36 I C 0.852 177.026 176.117 0.095 0.000 1.010 36 I CA -0.756 60.584 61.300 0.067 0.000 1.098 36 I CB 1.062 39.096 38.000 0.056 0.000 1.266 36 I HN 0.778 nan 8.210 nan 0.000 0.434 37 G N 4.723 113.606 108.800 0.137 0.000 2.489 37 G HA2 0.764 4.708 3.960 -0.026 0.000 0.327 37 G HA3 0.764 4.708 3.960 -0.026 0.000 0.327 37 G C -0.744 174.273 174.900 0.196 0.000 1.189 37 G CA -0.542 44.684 45.100 0.211 0.000 0.962 37 G HN 0.542 nan 8.290 nan 0.000 0.486 38 V N -2.962 117.067 119.914 0.192 0.000 2.962 38 V HA 0.900 5.004 4.120 -0.026 0.000 0.313 38 V C -0.134 175.986 176.094 0.044 0.000 1.099 38 V CA -0.976 61.395 62.300 0.118 0.000 0.971 38 V CB 1.746 33.578 31.823 0.014 0.000 1.028 38 V HN 1.519 nan 8.190 nan 0.000 0.430 39 A N 3.471 126.253 122.820 -0.064 0.000 2.938 39 A HA 0.869 5.173 4.320 -0.026 0.000 0.344 39 A C -2.713 174.667 177.584 -0.341 0.000 1.142 39 A CA -1.611 50.368 52.037 -0.096 0.000 0.841 39 A CB 0.124 19.134 19.000 0.017 0.000 1.083 39 A HN 0.726 nan 8.150 nan 0.000 0.479 40 P HA 0.230 nan 4.420 nan 0.000 0.275 40 P C -0.082 177.011 177.300 -0.346 0.000 1.266 40 P CA -0.312 62.402 63.100 -0.643 0.000 0.793 40 P CB 0.520 31.863 31.700 -0.595 0.000 1.074 41 Q N -0.466 119.203 119.800 -0.218 0.000 2.417 41 Q HA 0.160 4.485 4.340 -0.026 0.000 0.241 41 Q C 0.825 176.682 176.000 -0.239 0.000 1.008 41 Q CA -0.008 55.639 55.803 -0.260 0.000 0.901 41 Q CB 0.027 28.728 28.738 -0.062 0.000 1.259 41 Q HN 0.368 nan 8.270 nan 0.000 0.489 42 F N 0.193 120.144 119.950 0.003 0.000 2.147 42 F HA -0.262 4.245 4.527 -0.032 0.000 0.301 42 F C 2.024 177.823 175.800 -0.002 0.000 1.084 42 F CA 1.196 59.197 58.000 0.001 0.000 1.268 42 F CB -0.535 38.473 39.000 0.012 0.000 1.009 42 F HN 0.453 nan 8.300 nan 0.000 0.486 43 V N -3.137 116.878 119.914 0.169 0.000 3.041 43 V HA -0.082 4.022 4.120 -0.026 0.000 0.260 43 V C 1.054 177.179 176.094 0.052 0.000 1.105 43 V CA 1.639 64.000 62.300 0.101 0.000 1.125 43 V CB -0.462 31.413 31.823 0.087 0.000 0.730 43 V HN 0.150 nan 8.190 nan 0.000 0.479 44 D N -0.030 120.384 120.400 0.023 0.000 2.389 44 D HA 0.231 4.855 4.640 -0.026 0.000 0.206 44 D C 1.989 178.268 176.300 -0.036 0.000 1.055 44 D CA 0.260 54.259 54.000 -0.002 0.000 0.856 44 D CB 0.304 41.103 40.800 -0.001 0.000 0.957 44 D HN 0.396 nan 8.370 nan 0.000 0.509 45 L N 1.322 122.520 121.223 -0.042 0.000 1.965 45 L HA -0.255 4.069 4.340 -0.026 0.000 0.226 45 L C 2.537 179.381 176.870 -0.045 0.000 1.083 45 L CA 1.884 56.689 54.840 -0.058 0.000 0.790 45 L CB -0.533 41.515 42.059 -0.019 0.000 0.898 45 L HN 0.127 nan 8.230 nan 0.000 0.439 46 R N 0.154 120.644 120.500 -0.017 0.000 2.280 46 R HA -0.150 4.175 4.340 -0.026 0.000 0.207 46 R C 2.011 178.302 176.300 -0.015 0.000 1.043 46 R CA 1.202 57.292 56.100 -0.016 0.000 1.006 46 R CB -0.449 29.849 30.300 -0.003 0.000 0.885 46 R HN 0.478 nan 8.270 nan 0.000 0.467 47 M N 0.910 120.502 119.600 -0.012 0.000 2.254 47 M HA -0.017 4.447 4.480 -0.026 0.000 0.265 47 M C 1.386 177.680 176.300 -0.011 0.000 1.066 47 M CA 1.497 56.794 55.300 -0.005 0.000 1.123 47 M CB 0.108 32.711 32.600 0.005 0.000 1.388 47 M HN 0.188 nan 8.290 nan 0.000 0.425 48 I N -0.603 119.951 120.570 -0.027 0.000 2.480 48 I HA -0.134 4.020 4.170 -0.026 0.000 0.251 48 I C 2.185 178.280 176.117 -0.036 0.000 1.124 48 I CA 0.378 61.659 61.300 -0.032 0.000 1.444 48 I CB -0.329 37.632 38.000 -0.065 0.000 1.098 48 I HN 0.025 nan 8.210 nan 0.000 0.428 49 V N 0.909 120.795 119.914 -0.047 0.000 2.343 49 V HA -0.266 3.839 4.120 -0.026 0.000 0.247 49 V C 2.273 178.347 176.094 -0.032 0.000 1.051 49 V CA 1.961 64.232 62.300 -0.049 0.000 1.036 49 V CB -0.770 31.020 31.823 -0.054 0.000 0.654 49 V HN 0.466 nan 8.190 nan 0.000 0.451 50 E N 0.042 120.229 120.200 -0.022 0.000 2.216 50 E HA -0.099 4.235 4.350 -0.026 0.000 0.192 50 E C 1.756 178.350 176.600 -0.010 0.000 0.988 50 E CA 0.922 57.313 56.400 -0.015 0.000 0.834 50 E CB -0.086 29.608 29.700 -0.010 0.000 0.772 50 E HN 0.625 nan 8.360 nan 0.000 0.479 51 N N 0.129 118.823 118.700 -0.009 0.000 2.482 51 N HA 0.033 4.758 4.740 -0.026 0.000 0.179 51 N C 0.178 175.686 175.510 -0.002 0.000 1.039 51 N CA 0.376 53.425 53.050 -0.003 0.000 0.884 51 N CB 1.014 39.503 38.487 0.003 0.000 1.113 51 N HN -0.089 nan 8.380 nan 0.000 0.440 52 V N 1.949 121.860 119.914 -0.006 0.000 2.547 52 V HA 0.262 4.366 4.120 -0.026 0.000 0.299 52 V C 0.017 176.103 176.094 -0.013 0.000 1.040 52 V CA -0.897 61.401 62.300 -0.003 0.000 0.913 52 V CB 1.809 33.634 31.823 0.004 0.000 0.992 52 V HN 0.076 nan 8.190 nan 0.000 0.449 53 N N 3.491 122.186 118.700 -0.008 0.000 3.301 53 N HA 0.491 5.215 4.740 -0.026 0.000 0.289 53 N C -0.924 174.579 175.510 -0.012 0.000 1.343 53 N CA -0.345 52.697 53.050 -0.014 0.000 1.136 53 N CB -0.279 38.203 38.487 -0.008 0.000 1.402 53 N HN 0.666 nan 8.380 nan 0.000 0.516 54 I N -2.598 117.959 120.570 -0.022 0.000 2.994 54 I HA 0.646 4.800 4.170 -0.026 0.000 0.306 54 I C -2.785 173.299 176.117 -0.054 0.000 1.195 54 I CA -2.835 58.455 61.300 -0.016 0.000 1.001 54 I CB 0.881 38.888 38.000 0.012 0.000 1.244 54 I HN -0.043 nan 8.210 nan 0.000 0.437 55 P HA 0.218 nan 4.420 nan 0.000 0.261 55 P C -0.891 176.248 177.300 -0.267 0.000 1.203 55 P CA 0.095 63.083 63.100 -0.186 0.000 0.767 55 P CB 0.369 32.047 31.700 -0.037 0.000 0.785 56 V N 5.958 125.631 119.914 -0.401 0.000 2.398 56 V HA 0.341 4.446 4.120 -0.026 0.000 0.286 56 V C -0.368 175.451 176.094 -0.459 0.000 1.026 56 V CA -0.398 61.719 62.300 -0.305 0.000 0.868 56 V CB 0.423 32.128 31.823 -0.197 0.000 0.982 56 V HN 0.395 nan 8.190 nan 0.000 0.443 57 Y N 2.118 122.366 120.300 -0.087 0.000 2.468 57 Y HA 0.758 5.307 4.550 -0.001 0.000 0.342 57 Y C 0.528 176.367 175.900 -0.101 0.000 1.021 57 Y CA -0.775 57.285 58.100 -0.067 0.000 1.079 57 Y CB 1.749 40.185 38.460 -0.041 0.000 1.226 57 Y HN 0.704 nan 8.280 nan 0.000 0.460 58 A N 1.428 124.302 122.820 0.091 0.000 2.322 58 A HA 0.267 4.571 4.320 -0.026 0.000 0.269 58 A C 0.520 178.092 177.584 -0.019 0.000 1.094 58 A CA -0.521 51.517 52.037 0.002 0.000 0.807 58 A CB 0.569 19.634 19.000 0.108 0.000 1.047 58 A HN 0.972 nan 8.150 nan 0.000 0.487 59 Q N -0.701 118.971 119.800 -0.214 0.000 2.432 59 Q HA 0.078 4.402 4.340 -0.026 0.000 0.205 59 Q C -0.322 175.773 176.000 0.158 0.000 0.945 59 Q CA 0.911 56.634 55.803 -0.134 0.000 0.924 59 Q CB 0.137 28.662 28.738 -0.355 0.000 1.016 59 Q HN 0.812 nan 8.270 nan 0.000 0.503 60 H N -1.393 117.808 119.070 0.217 0.000 3.020 60 H HA 0.394 4.935 4.556 -0.024 0.000 0.303 60 H C -2.026 173.488 175.328 0.309 0.000 1.332 60 H CA -0.637 55.589 56.048 0.297 0.000 1.282 60 H CB 0.750 30.724 29.762 0.353 0.000 1.928 60 H HN -0.038 nan 8.280 nan 0.000 0.519 61 I N 3.639 123.776 120.570 -0.722 0.000 2.534 61 I HA 0.181 4.335 4.170 -0.026 0.000 0.286 61 I C -0.833 174.894 176.117 -0.651 0.000 1.094 61 I CA -0.805 60.194 61.300 -0.501 0.000 1.055 61 I CB 1.750 39.650 38.000 -0.166 0.000 1.225 61 I HN 0.547 nan 8.210 nan 0.000 0.435 62 D N 4.168 124.307 120.400 -0.435 0.000 2.372 62 D HA 0.007 4.631 4.640 -0.026 0.000 0.243 62 D C 0.165 176.404 176.300 -0.101 0.000 1.121 62 D CA 0.172 54.091 54.000 -0.134 0.000 0.898 62 D CB 1.082 41.922 40.800 0.067 0.000 1.202 62 D HN 0.374 nan 8.370 nan 0.000 0.428 63 N N 2.256 120.925 118.700 -0.052 0.000 2.739 63 N HA 0.169 4.893 4.740 -0.026 0.000 0.266 63 N C -0.874 174.558 175.510 -0.129 0.000 1.168 63 N CA -0.161 52.849 53.050 -0.066 0.000 1.055 63 N CB -0.644 37.827 38.487 -0.027 0.000 1.393 63 N HN 0.349 nan 8.380 nan 0.000 0.514 64 I N -1.444 119.022 120.570 -0.173 0.000 2.894 64 I HA 0.580 4.734 4.170 -0.026 0.000 0.302 64 I C -0.941 175.092 176.117 -0.141 0.000 1.188 64 I CA -1.159 59.960 61.300 -0.302 0.000 1.014 64 I CB 2.028 39.629 38.000 -0.665 0.000 1.242 64 I HN -0.045 nan 8.210 nan 0.000 0.430 65 N N 3.067 121.733 118.700 -0.055 0.000 2.443 65 N HA 0.451 5.176 4.740 -0.026 0.000 0.295 65 N C -2.616 172.948 175.510 0.089 0.000 1.076 65 N CA -1.389 51.675 53.050 0.024 0.000 0.919 65 N CB 1.387 39.897 38.487 0.037 0.000 1.176 65 N HN 0.435 nan 8.380 nan 0.000 0.487 66 P HA 0.038 nan 4.420 nan 0.000 0.255 66 P C 0.218 177.549 177.300 0.051 0.000 1.173 66 P CA 0.565 63.698 63.100 0.055 0.000 0.780 66 P CB 0.101 31.815 31.700 0.024 0.000 0.758 67 G N 1.476 110.310 108.800 0.055 0.000 2.725 67 G HA2 0.149 4.093 3.960 -0.026 0.000 0.098 67 G HA3 0.149 4.093 3.960 -0.026 0.000 0.098 67 G C -1.019 173.793 174.900 -0.147 0.000 1.188 67 G CA -0.366 44.703 45.100 -0.050 0.000 1.237 67 G HN 0.192 nan 8.290 nan 0.000 0.596 68 S N 1.791 117.274 115.700 -0.362 0.000 2.835 68 S HA 0.562 5.016 4.470 -0.026 0.000 0.286 68 S C -1.073 173.129 174.600 -0.663 0.000 1.194 68 S CA -0.371 57.605 58.200 -0.374 0.000 1.031 68 S CB -0.189 62.845 63.200 -0.277 0.000 1.216 68 S HN 0.448 nan 8.310 nan 0.000 0.502 69 H N 1.609 120.623 119.070 -0.092 0.000 2.808 69 H HA 0.186 4.726 4.556 -0.027 0.000 0.268 69 H C -0.473 174.871 175.328 0.027 0.000 1.306 69 H CA -0.506 55.438 56.048 -0.174 0.000 1.565 69 H CB 0.482 30.030 29.762 -0.356 0.000 1.632 69 H HN 0.292 nan 8.280 nan 0.000 0.525 70 T N 0.674 115.326 114.554 0.164 0.000 2.870 70 T HA 0.290 4.624 4.350 -0.026 0.000 0.300 70 T C 1.329 176.176 174.700 0.245 0.000 0.989 70 T CA 0.834 63.029 62.100 0.158 0.000 1.139 70 T CB 0.782 69.699 68.868 0.082 0.000 0.920 70 T HN 0.860 nan 8.240 nan 0.000 0.537 71 G N 2.315 111.187 108.800 0.121 0.000 2.147 71 G HA2 -0.203 3.741 3.960 -0.026 0.000 0.244 71 G HA3 -0.203 3.741 3.960 -0.026 0.000 0.244 71 G C -0.170 174.658 174.900 -0.119 0.000 1.005 71 G CA -0.020 45.077 45.100 -0.004 0.000 0.713 71 G HN 0.845 nan 8.290 nan 0.000 0.515 72 H N -1.332 117.713 119.070 -0.042 0.000 2.616 72 H HA 0.697 5.236 4.556 -0.028 0.000 0.353 72 H C -0.033 175.216 175.328 -0.131 0.000 1.170 72 H CA -0.938 55.066 56.048 -0.073 0.000 1.212 72 H CB 1.155 30.893 29.762 -0.040 0.000 1.653 72 H HN 0.091 nan 8.280 nan 0.000 0.537 73 I N 2.539 123.062 120.570 -0.078 0.000 2.301 73 I HA 0.030 4.184 4.170 -0.026 0.000 0.292 73 I C -0.541 175.528 176.117 -0.078 0.000 1.046 73 I CA -0.054 61.147 61.300 -0.165 0.000 1.282 73 I CB 0.356 38.172 38.000 -0.307 0.000 1.409 73 I HN 0.280 nan 8.210 nan 0.000 0.484 74 L N 6.798 127.997 121.223 -0.041 0.000 2.305 74 L HA 0.421 4.745 4.340 -0.026 0.000 0.281 74 L C 1.347 178.204 176.870 -0.022 0.000 1.085 74 L CA -0.002 54.823 54.840 -0.025 0.000 0.813 74 L CB 1.479 43.538 42.059 0.001 0.000 1.157 74 L HN 0.766 nan 8.230 nan 0.000 0.436 75 A N 4.384 127.187 122.820 -0.027 0.000 1.883 75 A HA -0.189 4.115 4.320 -0.026 0.000 0.217 75 A C 1.671 179.253 177.584 -0.004 0.000 1.186 75 A CA 1.767 53.794 52.037 -0.017 0.000 0.624 75 A CB -0.277 18.711 19.000 -0.021 0.000 0.822 75 A HN 0.874 nan 8.150 nan 0.000 0.444 76 E N -0.165 120.034 120.200 -0.003 0.000 2.338 76 E HA 0.076 4.411 4.350 -0.026 0.000 0.197 76 E C 1.991 178.593 176.600 0.004 0.000 1.007 76 E CA 0.927 57.328 56.400 0.001 0.000 0.849 76 E CB -0.305 29.395 29.700 0.001 0.000 0.774 76 E HN 0.617 nan 8.360 nan 0.000 0.506 77 A N 0.500 123.323 122.820 0.007 0.000 1.970 77 A HA -0.083 4.221 4.320 -0.026 0.000 0.216 77 A C 1.817 179.413 177.584 0.020 0.000 1.170 77 A CA 0.685 52.729 52.037 0.012 0.000 0.645 77 A CB -0.151 18.856 19.000 0.012 0.000 0.816 77 A HN 0.107 nan 8.150 nan 0.000 0.447 78 I N 0.092 120.677 120.570 0.024 0.000 2.252 78 I HA -0.119 4.035 4.170 -0.026 0.000 0.245 78 I C 2.416 178.539 176.117 0.010 0.000 1.102 78 I CA 1.504 62.824 61.300 0.034 0.000 1.385 78 I CB -1.463 36.563 38.000 0.043 0.000 1.064 78 I HN 0.269 nan 8.210 nan 0.000 0.414 79 K N 0.368 120.770 120.400 0.003 0.000 2.211 79 K HA -0.184 4.120 4.320 -0.026 0.000 0.203 79 K C 1.708 178.303 176.600 -0.009 0.000 1.050 79 K CA 1.427 57.709 56.287 -0.007 0.000 0.945 79 K CB -0.690 31.806 32.500 -0.006 0.000 0.732 79 K HN 0.476 nan 8.250 nan 0.000 0.451 80 D N -0.815 119.583 120.400 -0.002 0.000 2.178 80 D HA -0.089 4.535 4.640 -0.026 0.000 0.202 80 D C 1.669 177.966 176.300 -0.005 0.000 0.974 80 D CA 1.570 55.569 54.000 -0.002 0.000 0.841 80 D CB -0.120 40.682 40.800 0.003 0.000 0.953 80 D HN 0.461 nan 8.370 nan 0.000 0.478 81 C N -0.903 118.394 119.300 -0.005 0.000 2.446 81 C HA 0.360 4.804 4.460 -0.026 0.000 0.279 81 C C 1.978 176.954 174.990 -0.025 0.000 1.366 81 C CA 0.687 59.699 59.018 -0.010 0.000 1.763 81 C CB -0.800 26.938 27.740 -0.004 0.000 1.929 81 C HN 0.623 nan 8.230 nan 0.000 0.509 82 G N -1.151 107.629 108.800 -0.032 0.000 2.143 82 G HA2 -0.192 3.753 3.960 -0.026 0.000 0.175 82 G HA3 -0.192 3.753 3.960 -0.026 0.000 0.175 82 G C -0.039 174.815 174.900 -0.076 0.000 1.004 82 G CA -0.105 44.967 45.100 -0.046 0.000 0.671 82 G HN 0.486 nan 8.290 nan 0.000 0.512 83 C N 0.218 119.469 119.300 -0.081 0.000 2.652 83 C HA 0.503 4.947 4.460 -0.026 0.000 0.412 83 C C 1.920 176.811 174.990 -0.165 0.000 1.294 83 C CA 0.129 59.065 59.018 -0.137 0.000 2.127 83 C CB 1.378 29.056 27.740 -0.103 0.000 2.691 83 C HN 0.487 nan 8.230 nan 0.000 0.615 84 K N 0.722 120.940 120.400 -0.302 0.000 2.116 84 K HA 0.232 4.537 4.320 -0.026 0.000 0.203 84 K C 1.095 177.592 176.600 -0.172 0.000 1.052 84 K CA 1.258 57.376 56.287 -0.282 0.000 0.952 84 K CB -0.129 32.109 32.500 -0.437 0.000 0.729 84 K HN 0.984 nan 8.250 nan 0.000 0.446 85 G N -2.394 106.298 108.800 -0.179 0.000 2.694 85 G HA2 0.398 4.343 3.960 -0.026 0.000 0.246 85 G HA3 0.398 4.343 3.960 -0.026 0.000 0.246 85 G C -1.186 173.865 174.900 0.251 0.000 1.205 85 G CA 0.104 45.303 45.100 0.166 0.000 0.891 85 G HN 0.003 nan 8.290 nan 0.000 0.515 86 T N -1.263 113.486 114.554 0.325 0.000 2.830 86 T HA 0.534 4.868 4.350 -0.026 0.000 0.322 86 T C -2.074 172.700 174.700 0.123 0.000 1.501 86 T CA -0.381 61.841 62.100 0.203 0.000 1.036 86 T CB 1.485 70.424 68.868 0.118 0.000 1.379 86 T HN 0.454 nan 8.240 nan 0.000 0.493 87 L N 4.134 125.414 121.223 0.094 0.000 2.309 87 L HA 0.772 5.096 4.340 -0.026 0.000 0.282 87 L C -0.091 176.854 176.870 0.124 0.000 1.036 87 L CA -0.495 54.387 54.840 0.070 0.000 0.806 87 L CB 1.402 43.498 42.059 0.060 0.000 1.220 87 L HN 0.629 nan 8.230 nan 0.000 0.429 88 I N -0.670 119.971 120.570 0.117 0.000 2.969 88 I HA 0.463 4.618 4.170 -0.026 0.000 0.307 88 I C 0.188 176.384 176.117 0.133 0.000 1.149 88 I CA -0.972 60.420 61.300 0.154 0.000 1.008 88 I CB 1.990 40.056 38.000 0.110 0.000 1.232 88 I HN 0.720 nan 8.210 nan 0.000 0.435 89 N N 2.304 121.093 118.700 0.149 0.000 2.740 89 N HA -0.229 4.496 4.740 -0.026 0.000 0.248 89 N C -0.438 175.124 175.510 0.086 0.000 1.062 89 N CA 0.357 53.466 53.050 0.098 0.000 0.704 89 N CB -0.731 37.790 38.487 0.057 0.000 0.968 89 N HN 0.845 nan 8.380 nan 0.000 0.547 90 H N 0.795 119.885 119.070 0.032 0.000 2.629 90 H HA 0.102 4.642 4.556 -0.026 0.000 0.357 90 H C 1.544 176.873 175.328 0.003 0.000 1.121 90 H CA 1.213 57.270 56.048 0.015 0.000 1.406 90 H CB 1.251 31.023 29.762 0.016 0.000 1.456 90 H HN 0.377 nan 8.280 nan 0.000 0.579 91 S N 2.484 118.080 115.700 -0.172 0.000 2.462 91 S HA -0.177 4.277 4.470 -0.026 0.000 0.243 91 S C 1.237 175.919 174.600 0.137 0.000 1.003 91 S CA 1.684 59.872 58.200 -0.020 0.000 0.970 91 S CB -0.073 63.067 63.200 -0.100 0.000 0.762 91 S HN 0.739 nan 8.310 nan 0.000 0.510 92 E N 0.236 120.650 120.200 0.357 0.000 2.364 92 E HA 0.232 4.567 4.350 -0.026 0.000 0.196 92 E C 0.469 177.103 176.600 0.057 0.000 0.990 92 E CA 0.298 56.792 56.400 0.156 0.000 0.886 92 E CB 0.308 30.054 29.700 0.077 0.000 0.866 92 E HN 0.319 nan 8.360 nan 0.000 0.493 93 K N 1.252 121.702 120.400 0.083 0.000 2.827 93 K HA 0.223 4.527 4.320 -0.026 0.000 0.186 93 K C -1.371 175.241 176.600 0.020 0.000 1.093 93 K CA -0.144 56.134 56.287 -0.016 0.000 0.993 93 K CB 0.272 32.719 32.500 -0.089 0.000 1.199 93 K HN -0.175 nan 8.250 nan 0.000 0.598 94 R N 2.755 123.265 120.500 0.017 0.000 2.308 94 R HA 0.432 4.757 4.340 -0.026 0.000 0.305 94 R C 0.030 176.347 176.300 0.027 0.000 1.053 94 R CA -0.161 55.956 56.100 0.029 0.000 0.957 94 R CB 1.026 31.337 30.300 0.019 0.000 1.022 94 R HN 0.382 nan 8.270 nan 0.000 0.461 95 M N 2.445 122.077 119.600 0.054 0.000 2.706 95 M HA 0.389 4.853 4.480 -0.026 0.000 0.304 95 M C -0.090 176.238 176.300 0.046 0.000 1.217 95 M CA -0.930 54.410 55.300 0.066 0.000 0.922 95 M CB 1.239 33.909 32.600 0.116 0.000 1.637 95 M HN 0.255 nan 8.290 nan 0.000 0.492 96 L N 0.998 122.247 121.223 0.044 0.000 2.476 96 L HA 0.089 4.413 4.340 -0.026 0.000 0.264 96 L C 1.391 178.278 176.870 0.028 0.000 1.224 96 L CA -0.157 54.702 54.840 0.031 0.000 0.821 96 L CB 0.189 42.266 42.059 0.028 0.000 1.101 96 L HN 0.732 nan 8.230 nan 0.000 0.488 97 L N 1.300 122.535 121.223 0.021 0.000 2.017 97 L HA -0.199 4.126 4.340 -0.026 0.000 0.208 97 L C 2.485 179.365 176.870 0.017 0.000 1.073 97 L CA 1.751 56.602 54.840 0.017 0.000 0.745 97 L CB -0.162 41.905 42.059 0.013 0.000 0.894 97 L HN 0.908 nan 8.230 nan 0.000 0.432 98 A N -0.852 121.977 122.820 0.015 0.000 2.067 98 A HA -0.212 4.093 4.320 -0.026 0.000 0.219 98 A C 1.643 179.235 177.584 0.014 0.000 1.158 98 A CA 1.760 53.805 52.037 0.013 0.000 0.661 98 A CB -0.462 18.545 19.000 0.011 0.000 0.801 98 A HN 0.477 nan 8.150 nan 0.000 0.452 99 D N 0.102 120.514 120.400 0.021 0.000 2.103 99 D HA -0.097 4.527 4.640 -0.026 0.000 0.199 99 D C 1.936 178.251 176.300 0.025 0.000 0.978 99 D CA 1.536 55.551 54.000 0.024 0.000 0.829 99 D CB -0.309 40.516 40.800 0.043 0.000 0.981 99 D HN 0.674 nan 8.370 nan 0.000 0.464 100 I N -1.165 119.424 120.570 0.032 0.000 2.546 100 I HA -0.058 4.096 4.170 -0.026 0.000 0.255 100 I C 2.017 178.146 176.117 0.019 0.000 1.163 100 I CA 1.204 62.523 61.300 0.032 0.000 1.457 100 I CB -0.109 37.914 38.000 0.038 0.000 1.092 100 I HN -0.155 nan 8.210 nan 0.000 0.434 101 E N 2.229 122.438 120.200 0.015 0.000 2.107 101 E HA -0.157 4.177 4.350 -0.026 0.000 0.191 101 E C 2.182 178.786 176.600 0.007 0.000 0.982 101 E CA 1.470 57.876 56.400 0.011 0.000 0.809 101 E CB 0.079 29.785 29.700 0.009 0.000 0.756 101 E HN 0.640 nan 8.360 nan 0.000 0.459 102 A N 0.406 123.229 122.820 0.004 0.000 1.970 102 A HA -0.023 4.282 4.320 -0.026 0.000 0.216 102 A C 2.453 180.034 177.584 -0.005 0.000 1.170 102 A CA 0.877 52.913 52.037 -0.001 0.000 0.645 102 A CB -0.286 18.711 19.000 -0.006 0.000 0.816 102 A HN 0.162 nan 8.150 nan 0.000 0.447 103 V N -0.133 119.778 119.914 -0.004 0.000 2.358 103 V HA -0.209 3.895 4.120 -0.026 0.000 0.246 103 V C 2.329 178.424 176.094 0.001 0.000 1.047 103 V CA 1.827 64.121 62.300 -0.009 0.000 1.035 103 V CB -0.619 31.197 31.823 -0.010 0.000 0.658 103 V HN 0.493 nan 8.190 nan 0.000 0.452 104 I N 0.593 121.168 120.570 0.008 0.000 2.286 104 I HA -0.209 3.946 4.170 -0.026 0.000 0.248 104 I C 2.160 178.283 176.117 0.009 0.000 1.115 104 I CA 1.557 62.864 61.300 0.012 0.000 1.392 104 I CB -0.836 37.172 38.000 0.014 0.000 1.065 104 I HN 0.349 nan 8.210 nan 0.000 0.418 105 N N 0.007 118.711 118.700 0.006 0.000 2.142 105 N HA -0.182 4.543 4.740 -0.026 0.000 0.186 105 N C 1.772 177.283 175.510 0.002 0.000 1.023 105 N CA 0.938 53.991 53.050 0.004 0.000 0.852 105 N CB 0.003 38.491 38.487 0.002 0.000 0.998 105 N HN 0.355 nan 8.380 nan 0.000 0.424 106 K N 0.416 120.816 120.400 -0.001 0.000 2.057 106 K HA -0.041 4.263 4.320 -0.026 0.000 0.206 106 K C 2.146 178.746 176.600 0.001 0.000 1.050 106 K CA 0.935 57.220 56.287 -0.003 0.000 0.935 106 K CB -0.081 32.412 32.500 -0.011 0.000 0.715 106 K HN 0.281 nan 8.250 nan 0.000 0.439 107 C N 1.297 120.600 119.300 0.005 0.000 2.432 107 C HA -0.046 4.398 4.460 -0.026 0.000 0.280 107 C C 2.556 177.554 174.990 0.013 0.000 1.353 107 C CA 0.437 59.462 59.018 0.012 0.000 1.766 107 C CB -0.516 27.237 27.740 0.022 0.000 1.924 107 C HN 0.481 nan 8.230 nan 0.000 0.509 108 K N 1.334 121.741 120.400 0.011 0.000 2.057 108 K HA -0.097 4.208 4.320 -0.026 0.000 0.206 108 K C 1.463 178.067 176.600 0.008 0.000 1.050 108 K CA 1.393 57.687 56.287 0.011 0.000 0.935 108 K CB -0.369 32.137 32.500 0.010 0.000 0.715 108 K HN 0.599 nan 8.250 nan 0.000 0.439 109 N N 0.201 118.904 118.700 0.005 0.000 2.515 109 N HA -0.005 4.719 4.740 -0.026 0.000 0.185 109 N C 1.129 176.640 175.510 0.002 0.000 1.109 109 N CA 0.208 53.259 53.050 0.003 0.000 0.903 109 N CB 0.247 38.735 38.487 0.002 0.000 0.969 109 N HN 0.188 nan 8.380 nan 0.000 0.450 110 L N -0.751 120.474 121.223 0.003 0.000 2.731 110 L HA 0.274 4.598 4.340 -0.026 0.000 0.240 110 L C 0.811 177.681 176.870 0.001 0.000 1.120 110 L CA -0.156 54.685 54.840 0.001 0.000 0.913 110 L CB 0.551 42.610 42.059 0.001 0.000 1.213 110 L HN 0.063 nan 8.230 nan 0.000 0.515 111 G N 1.509 110.311 108.800 0.004 0.000 2.248 111 G HA2 -0.241 3.703 3.960 -0.026 0.000 0.263 111 G HA3 -0.241 3.703 3.960 -0.026 0.000 0.263 111 G C -0.303 174.600 174.900 0.006 0.000 1.082 111 G CA -0.128 44.974 45.100 0.004 0.000 0.863 111 G HN 0.187 nan 8.290 nan 0.000 0.495 112 L N -0.453 120.779 121.223 0.014 0.000 2.334 112 L HA 0.621 4.945 4.340 -0.026 0.000 0.273 112 L C 0.635 177.535 176.870 0.050 0.000 1.013 112 L CA -0.986 53.869 54.840 0.024 0.000 0.816 112 L CB 1.864 43.938 42.059 0.024 0.000 1.278 112 L HN 0.297 nan 8.230 nan 0.000 0.431 113 E N 1.016 121.269 120.200 0.088 0.000 2.343 113 E HA 0.276 4.611 4.350 -0.026 0.000 0.269 113 E C -0.945 175.736 176.600 0.134 0.000 1.047 113 E CA -0.453 56.026 56.400 0.133 0.000 0.874 113 E CB 1.181 31.029 29.700 0.246 0.000 1.033 113 E HN 0.610 nan 8.360 nan 0.000 0.409 114 T N 1.785 116.390 114.554 0.085 0.000 2.815 114 T HA 0.498 4.832 4.350 -0.026 0.000 0.289 114 T C -0.020 174.691 174.700 0.019 0.000 1.000 114 T CA -0.714 61.419 62.100 0.056 0.000 0.958 114 T CB 0.246 69.136 68.868 0.038 0.000 0.944 114 T HN 0.336 nan 8.240 nan 0.000 0.442 115 I N 3.745 124.311 120.570 -0.008 0.000 2.557 115 I HA 0.272 4.426 4.170 -0.026 0.000 0.277 115 I C 0.165 176.271 176.117 -0.018 0.000 1.106 115 I CA -1.088 60.178 61.300 -0.058 0.000 1.180 115 I CB 1.258 39.151 38.000 -0.179 0.000 1.392 115 I HN 0.472 nan 8.210 nan 0.000 0.506 116 V N 5.833 125.746 119.914 -0.003 0.000 2.455 116 V HA 0.220 4.325 4.120 -0.026 0.000 0.273 116 V C 0.378 176.469 176.094 -0.005 0.000 1.045 116 V CA -0.156 62.151 62.300 0.012 0.000 0.976 116 V CB 0.706 32.538 31.823 0.015 0.000 0.993 116 V HN 0.765 nan 8.190 nan 0.000 0.475 117 C N 5.480 124.779 119.300 -0.002 0.000 2.605 117 C HA 0.631 5.075 4.460 -0.026 0.000 0.404 117 C C 0.692 175.652 174.990 -0.050 0.000 1.284 117 C CA -0.076 58.913 59.018 -0.048 0.000 2.199 117 C CB 0.543 28.218 27.740 -0.108 0.000 2.647 117 C HN 1.016 nan 8.230 nan 0.000 0.604 118 T N 0.152 114.667 114.554 -0.064 0.000 2.883 118 T HA 0.404 4.738 4.350 -0.026 0.000 0.296 118 T C 0.479 175.143 174.700 -0.061 0.000 1.117 118 T CA -0.532 61.539 62.100 -0.049 0.000 1.006 118 T CB 1.058 69.908 68.868 -0.030 0.000 1.191 118 T HN 0.888 nan 8.240 nan 0.000 0.508 119 N N 1.545 120.218 118.700 -0.046 0.000 2.460 119 N HA 0.233 4.957 4.740 -0.026 0.000 0.193 119 N C 0.360 175.852 175.510 -0.029 0.000 1.080 119 N CA -0.318 52.706 53.050 -0.044 0.000 0.869 119 N CB 0.368 38.831 38.487 -0.039 0.000 1.201 119 N HN 0.421 nan 8.380 nan 0.000 0.457 120 N N -0.226 118.460 118.700 -0.022 0.000 2.531 120 N HA 0.314 5.038 4.740 -0.026 0.000 0.290 120 N C 0.541 176.042 175.510 -0.015 0.000 1.257 120 N CA -0.782 52.259 53.050 -0.016 0.000 0.863 120 N CB 2.074 40.553 38.487 -0.012 0.000 1.320 120 N HN 0.057 nan 8.380 nan 0.000 0.538 121 I N -1.195 119.368 120.570 -0.012 0.000 2.716 121 I HA 0.012 4.167 4.170 -0.026 0.000 0.259 121 I C 0.542 176.654 176.117 -0.008 0.000 1.172 121 I CA 1.313 62.607 61.300 -0.010 0.000 1.478 121 I CB -0.310 37.685 38.000 -0.008 0.000 1.104 121 I HN 0.422 nan 8.210 nan 0.000 0.439 122 N N 2.026 120.722 118.700 -0.007 0.000 2.270 122 N HA -0.111 4.614 4.740 -0.026 0.000 0.181 122 N C 1.883 177.390 175.510 -0.005 0.000 1.016 122 N CA 2.167 55.214 53.050 -0.005 0.000 0.870 122 N CB -0.342 38.142 38.487 -0.004 0.000 0.979 122 N HN 0.604 nan 8.380 nan 0.000 0.431 123 T N -2.561 111.989 114.554 -0.007 0.000 3.067 123 T HA 0.158 4.492 4.350 -0.026 0.000 0.261 123 T C 2.015 176.711 174.700 -0.007 0.000 1.110 123 T CA 0.462 62.558 62.100 -0.006 0.000 1.113 123 T CB 0.010 68.873 68.868 -0.009 0.000 0.917 123 T HN -0.078 nan 8.240 nan 0.000 0.499 124 S N 2.449 118.143 115.700 -0.009 0.000 2.357 124 S HA -0.020 4.434 4.470 -0.026 0.000 0.221 124 S C 1.977 176.573 174.600 -0.006 0.000 1.031 124 S CA 1.024 59.218 58.200 -0.009 0.000 0.982 124 S CB -0.191 63.002 63.200 -0.011 0.000 0.853 124 S HN 0.802 nan 8.310 nan 0.000 0.458 125 K N 1.498 121.895 120.400 -0.005 0.000 2.486 125 K HA 0.289 4.594 4.320 -0.026 0.000 0.194 125 K C 1.790 178.389 176.600 -0.001 0.000 1.033 125 K CA 0.774 57.059 56.287 -0.003 0.000 1.004 125 K CB -0.111 32.387 32.500 -0.003 0.000 0.798 125 K HN 0.267 nan 8.250 nan 0.000 0.495 126 A N 1.594 124.413 122.820 -0.001 0.000 1.878 126 A HA 0.008 4.313 4.320 -0.026 0.000 0.213 126 A C 2.263 179.848 177.584 0.002 0.000 1.192 126 A CA 0.793 52.830 52.037 0.000 0.000 0.619 126 A CB -0.379 18.621 19.000 0.000 0.000 0.837 126 A HN 0.109 nan 8.150 nan 0.000 0.446 127 V N 0.048 119.963 119.914 0.001 0.000 2.871 127 V HA -0.090 4.015 4.120 -0.026 0.000 0.256 127 V C 2.849 178.945 176.094 0.003 0.000 1.082 127 V CA 1.299 63.601 62.300 0.003 0.000 1.105 127 V CB -1.071 30.754 31.823 0.003 0.000 0.713 127 V HN 0.554 nan 8.190 nan 0.000 0.473 128 A N 0.422 123.243 122.820 0.001 0.000 2.076 128 A HA -0.072 4.233 4.320 -0.026 0.000 0.220 128 A C 2.342 179.927 177.584 0.002 0.000 1.160 128 A CA 1.850 53.888 52.037 0.001 0.000 0.653 128 A CB -0.448 18.552 19.000 -0.000 0.000 0.801 128 A HN 0.566 nan 8.150 nan 0.000 0.455 129 A N -0.949 121.872 122.820 0.003 0.000 2.016 129 A HA 0.206 4.511 4.320 -0.026 0.000 0.217 129 A C 1.728 179.314 177.584 0.004 0.000 1.162 129 A CA 1.067 53.106 52.037 0.003 0.000 0.662 129 A CB -0.306 18.696 19.000 0.003 0.000 0.812 129 A HN 0.377 nan 8.150 nan 0.000 0.450 130 L N -0.180 121.046 121.223 0.005 0.000 2.478 130 L HA 0.079 4.403 4.340 -0.026 0.000 0.223 130 L C 0.700 177.574 176.870 0.007 0.000 1.140 130 L CA 0.961 55.804 54.840 0.006 0.000 0.842 130 L CB -0.649 41.414 42.059 0.008 0.000 0.953 130 L HN 0.293 nan 8.230 nan 0.000 0.452 131 S N -0.534 115.169 115.700 0.006 0.000 3.727 131 S HA -0.086 4.369 4.470 -0.026 0.000 0.444 131 S C -1.904 172.702 174.600 0.009 0.000 0.867 131 S CA 0.055 58.259 58.200 0.007 0.000 1.324 131 S CB -1.414 61.790 63.200 0.007 0.000 0.890 131 S HN 0.333 nan 8.310 nan 0.000 0.599 132 P HA 0.463 nan 4.420 nan 0.000 0.306 132 P C 0.519 177.826 177.300 0.013 0.000 1.309 132 P CA -0.407 62.700 63.100 0.012 0.000 0.759 132 P CB 0.892 32.598 31.700 0.010 0.000 1.314 133 D N -1.121 119.289 120.400 0.017 0.000 2.202 133 D HA 0.058 4.683 4.640 -0.026 0.000 0.214 133 D C 0.288 176.593 176.300 0.008 0.000 0.967 133 D CA 1.178 55.190 54.000 0.019 0.000 0.871 133 D CB -0.044 40.778 40.800 0.036 0.000 1.020 133 D HN 0.297 nan 8.370 nan 0.000 0.474 134 C N 0.328 119.626 119.300 -0.003 0.000 2.994 134 C HA 0.693 5.137 4.460 -0.026 0.000 0.304 134 C C -0.509 174.468 174.990 -0.022 0.000 1.273 134 C CA -0.973 58.034 59.018 -0.018 0.000 1.537 134 C CB 2.508 30.224 27.740 -0.039 0.000 2.001 134 C HN 0.239 nan 8.230 nan 0.000 0.471 135 I N 1.778 122.333 120.570 -0.024 0.000 2.548 135 I HA 0.653 4.808 4.170 -0.026 0.000 0.287 135 I C -0.518 175.580 176.117 -0.031 0.000 1.103 135 I CA -0.099 61.187 61.300 -0.024 0.000 1.049 135 I CB 1.259 39.249 38.000 -0.016 0.000 1.232 135 I HN 0.841 nan 8.210 nan 0.000 0.429 136 A N 7.469 130.267 122.820 -0.037 0.000 2.276 136 A HA 0.685 4.990 4.320 -0.026 0.000 0.316 136 A C -0.862 176.691 177.584 -0.052 0.000 1.229 136 A CA -0.470 51.541 52.037 -0.043 0.000 0.851 136 A CB 1.042 20.015 19.000 -0.046 0.000 1.165 136 A HN 0.481 nan 8.150 nan 0.000 0.513 137 V N 2.774 122.662 119.914 -0.044 0.000 2.383 137 V HA 0.351 4.455 4.120 -0.026 0.000 0.275 137 V C 0.267 176.329 176.094 -0.054 0.000 1.036 137 V CA -0.102 62.171 62.300 -0.046 0.000 0.889 137 V CB 0.716 32.520 31.823 -0.031 0.000 0.985 137 V HN 1.006 nan 8.190 nan 0.000 0.459 138 E N 4.494 124.649 120.200 -0.075 0.000 3.306 138 E HA 0.212 4.546 4.350 -0.026 0.000 0.197 138 E C -2.546 174.017 176.600 -0.061 0.000 0.980 138 E CA -0.966 55.389 56.400 -0.076 0.000 1.259 138 E CB 1.180 30.804 29.700 -0.126 0.000 1.112 138 E HN 0.603 nan 8.360 nan 0.000 0.458 139 P HA 0.272 nan 4.420 nan 0.000 0.298 139 P C -2.248 175.042 177.300 -0.018 0.000 1.365 139 P CA -1.154 61.928 63.100 -0.030 0.000 0.835 139 P CB 1.265 32.949 31.700 -0.028 0.000 0.948 159 G N 0.236 109.033 108.800 -0.005 0.000 2.484 159 G HA2 -0.126 3.818 3.960 -0.026 0.000 0.218 159 G HA3 -0.126 3.818 3.960 -0.026 0.000 0.218 159 G C 1.316 176.213 174.900 -0.005 0.000 1.130 159 G CA 1.474 46.571 45.100 -0.005 0.000 0.784 159 G HN 0.216 nan 8.290 nan 0.000 0.543 160 T N 0.611 115.161 114.554 -0.007 0.000 2.896 160 T HA -0.023 4.311 4.350 -0.026 0.000 0.263 160 T C 2.558 177.253 174.700 -0.007 0.000 1.050 160 T CA 0.853 62.948 62.100 -0.008 0.000 1.140 160 T CB 0.036 68.898 68.868 -0.011 0.000 0.877 160 T HN 0.076 nan 8.240 nan 0.000 0.457 161 V N 2.751 122.661 119.914 -0.006 0.000 2.358 161 V HA -0.163 3.941 4.120 -0.026 0.000 0.246 161 V C 2.658 178.750 176.094 -0.004 0.000 1.047 161 V CA 1.861 64.157 62.300 -0.005 0.000 1.035 161 V CB -0.648 31.172 31.823 -0.005 0.000 0.658 161 V HN 0.526 nan 8.190 nan 0.000 0.452 162 R N 1.412 121.910 120.500 -0.004 0.000 2.148 162 R HA 0.033 4.357 4.340 -0.026 0.000 0.223 162 R C 2.102 178.400 176.300 -0.003 0.000 1.088 162 R CA 1.441 57.539 56.100 -0.003 0.000 0.985 162 R CB -0.582 29.717 30.300 -0.002 0.000 0.880 162 R HN 0.375 nan 8.270 nan 0.000 0.451 163 A N 1.203 124.021 122.820 -0.003 0.000 1.929 163 A HA 0.030 4.334 4.320 -0.026 0.000 0.216 163 A C 2.252 179.835 177.584 -0.003 0.000 1.176 163 A CA 1.122 53.157 52.037 -0.003 0.000 0.628 163 A CB -0.196 18.802 19.000 -0.004 0.000 0.816 163 A HN 0.172 nan 8.150 nan 0.000 0.444 164 V N -0.372 119.540 119.914 -0.003 0.000 2.591 164 V HA -0.125 3.979 4.120 -0.026 0.000 0.249 164 V C 2.417 178.510 176.094 -0.002 0.000 1.053 164 V CA 2.123 64.421 62.300 -0.003 0.000 1.068 164 V CB -0.461 31.359 31.823 -0.004 0.000 0.689 164 V HN 0.445 nan 8.190 nan 0.000 0.462 165 K N 0.102 120.501 120.400 -0.002 0.000 2.148 165 K HA -0.093 4.211 4.320 -0.026 0.000 0.204 165 K C 2.138 178.738 176.600 -0.000 0.000 1.050 165 K CA 0.830 57.117 56.287 -0.001 0.000 0.942 165 K CB -0.132 32.367 32.500 -0.001 0.000 0.724 165 K HN 0.398 nan 8.250 nan 0.000 0.446 166 E N 0.333 120.533 120.200 -0.000 0.000 2.038 166 E HA -0.210 4.125 4.350 -0.026 0.000 0.195 166 E C 1.989 178.589 176.600 0.000 0.000 1.000 166 E CA 1.234 57.634 56.400 -0.000 0.000 0.803 166 E CB -0.386 29.314 29.700 -0.000 0.000 0.750 166 E HN 0.326 nan 8.360 nan 0.000 0.448 167 I N 0.108 120.678 120.570 0.000 0.000 2.761 167 I HA -0.049 4.105 4.170 -0.026 0.000 0.261 167 I C -0.223 175.894 176.117 0.001 0.000 1.198 167 I CA 0.851 62.152 61.300 0.001 0.000 1.482 167 I CB 0.163 38.163 38.000 0.001 0.000 1.100 167 I HN -0.083 nan 8.210 nan 0.000 0.445 168 N N -0.326 118.375 118.700 0.001 0.000 2.777 168 N HA 0.136 4.860 4.740 -0.026 0.000 0.260 168 N C 0.060 175.571 175.510 0.002 0.000 1.113 168 N CA -0.378 52.673 53.050 0.002 0.000 0.996 168 N CB 0.904 39.392 38.487 0.002 0.000 1.584 168 N HN 0.041 nan 8.380 nan 0.000 0.573 169 K N 1.706 122.107 120.400 0.002 0.000 2.228 169 K HA 0.037 4.341 4.320 -0.026 0.000 0.202 169 K C 0.070 176.672 176.600 0.003 0.000 1.051 169 K CA 1.003 57.292 56.287 0.002 0.000 0.960 169 K CB 0.254 32.756 32.500 0.002 0.000 0.743 169 K HN 0.544 nan 8.250 nan 0.000 0.458 170 D N 0.724 121.126 120.400 0.004 0.000 2.224 170 D HA -0.061 4.563 4.640 -0.026 0.000 0.205 170 D C 0.271 176.575 176.300 0.005 0.000 0.965 170 D CA 0.457 54.460 54.000 0.005 0.000 0.852 170 D CB 0.178 40.981 40.800 0.007 0.000 0.947 170 D HN -0.022 nan 8.370 nan 0.000 0.494 171 V N 2.301 122.217 119.914 0.004 0.000 2.529 171 V HA -0.022 4.082 4.120 -0.026 0.000 0.292 171 V C 0.688 176.782 176.094 0.000 0.000 1.028 171 V CA 0.083 62.385 62.300 0.002 0.000 1.074 171 V CB 0.634 32.458 31.823 0.001 0.000 0.958 171 V HN -0.082 nan 8.190 nan 0.000 0.481 172 K N 3.791 124.191 120.400 -0.001 0.000 2.205 172 K HA 0.532 4.836 4.320 -0.026 0.000 0.279 172 K C -0.766 175.828 176.600 -0.009 0.000 1.027 172 K CA -0.542 55.743 56.287 -0.003 0.000 0.932 172 K CB 1.672 34.170 32.500 -0.002 0.000 1.032 172 K HN 0.459 nan 8.250 nan 0.000 0.466 173 V N 5.099 125.007 119.914 -0.009 0.000 2.427 173 V HA 0.341 4.445 4.120 -0.026 0.000 0.286 173 V C -0.114 175.970 176.094 -0.015 0.000 1.034 173 V CA -0.774 61.518 62.300 -0.013 0.000 0.893 173 V CB 0.804 32.621 31.823 -0.010 0.000 0.982 173 V HN 0.558 nan 8.190 nan 0.000 0.452 174 L N 4.251 125.461 121.223 -0.021 0.000 2.342 174 L HA 0.628 4.952 4.340 -0.026 0.000 0.271 174 L C -0.355 176.502 176.870 -0.022 0.000 1.008 174 L CA -0.363 54.463 54.840 -0.023 0.000 0.818 174 L CB 1.961 44.000 42.059 -0.034 0.000 1.296 174 L HN 0.679 nan 8.230 nan 0.000 0.427 175 C N 1.295 120.585 119.300 -0.017 0.000 2.376 175 C HA 0.856 5.301 4.460 -0.026 0.000 0.335 175 C C 0.884 175.866 174.990 -0.013 0.000 1.229 175 C CA 0.054 59.063 59.018 -0.016 0.000 1.867 175 C CB 0.681 28.415 27.740 -0.011 0.000 2.319 175 C HN 1.015 nan 8.230 nan 0.000 0.515 176 G N 3.120 111.911 108.800 -0.014 0.000 5.253 176 G HA2 0.552 4.497 3.960 -0.026 0.000 0.238 176 G HA3 0.552 4.497 3.960 -0.026 0.000 0.238 176 G C -0.360 174.538 174.900 -0.003 0.000 0.867 176 G CA 0.645 45.742 45.100 -0.005 0.000 0.717 176 G HN 1.298 nan 8.290 nan 0.000 0.405 177 A N 0.262 123.078 122.820 -0.007 0.000 2.285 177 A HA 0.730 5.034 4.320 -0.026 0.000 0.310 177 A C 1.056 178.640 177.584 -0.000 0.000 1.266 177 A CA 0.093 52.127 52.037 -0.004 0.000 0.832 177 A CB 0.502 19.495 19.000 -0.011 0.000 1.163 177 A HN 1.835 nan 8.150 nan 0.000 0.499 178 G N 2.145 110.948 108.800 0.005 0.000 2.367 178 G HA2 -0.135 3.809 3.960 -0.026 0.000 0.295 178 G HA3 -0.135 3.809 3.960 -0.026 0.000 0.295 178 G C -0.303 174.597 174.900 0.000 0.000 1.019 178 G CA 0.313 45.415 45.100 0.003 0.000 1.224 178 G HN 0.720 nan 8.290 nan 0.000 0.510 179 I N 0.276 120.846 120.570 0.000 0.000 2.436 179 I HA 0.527 4.681 4.170 -0.026 0.000 0.289 179 I C 0.761 176.875 176.117 -0.006 0.000 1.010 179 I CA -0.301 60.998 61.300 -0.003 0.000 1.098 179 I CB 1.403 39.402 38.000 -0.001 0.000 1.266 179 I HN 0.237 nan 8.210 nan 0.000 0.434 180 S N 3.970 119.665 115.700 -0.009 0.000 2.653 180 S HA 0.124 4.579 4.470 -0.026 0.000 0.259 180 S C 0.319 174.911 174.600 -0.013 0.000 1.076 180 S CA 0.072 58.264 58.200 -0.014 0.000 1.051 180 S CB 0.390 63.582 63.200 -0.015 0.000 0.994 180 S HN 0.586 nan 8.310 nan 0.000 0.552 181 K N -0.675 119.719 120.400 -0.010 0.000 2.443 181 K HA 0.750 5.054 4.320 -0.026 0.000 0.251 181 K C 1.131 177.728 176.600 -0.006 0.000 0.972 181 K CA -0.232 56.050 56.287 -0.009 0.000 0.833 181 K CB -0.056 32.439 32.500 -0.008 0.000 1.317 181 K HN 0.114 nan 8.250 nan 0.000 0.441 182 G N -0.025 108.772 108.800 -0.005 0.000 2.501 182 G HA2 -0.214 3.730 3.960 -0.026 0.000 0.220 182 G HA3 -0.214 3.730 3.960 -0.026 0.000 0.220 182 G C 0.966 175.864 174.900 -0.003 0.000 1.114 182 G CA 0.996 46.094 45.100 -0.003 0.000 0.757 182 G HN 0.867 nan 8.290 nan 0.000 0.559 183 E N 0.775 120.973 120.200 -0.004 0.000 2.072 183 E HA -0.083 4.251 4.350 -0.026 0.000 0.190 183 E C 1.588 178.186 176.600 -0.003 0.000 0.982 183 E CA 0.956 57.355 56.400 -0.003 0.000 0.803 183 E CB -0.096 29.602 29.700 -0.004 0.000 0.755 183 E HN 0.324 nan 8.360 nan 0.000 0.453 184 D N 0.724 121.121 120.400 -0.004 0.000 2.348 184 D HA -0.066 4.558 4.640 -0.026 0.000 0.216 184 D C 1.948 178.246 176.300 -0.003 0.000 0.970 184 D CA 0.519 54.517 54.000 -0.003 0.000 0.889 184 D CB 0.348 41.146 40.800 -0.004 0.000 0.912 184 D HN 0.051 nan 8.370 nan 0.000 0.524 185 V N 0.858 120.771 119.914 -0.002 0.000 2.379 185 V HA -0.117 3.987 4.120 -0.026 0.000 0.243 185 V C 2.286 178.379 176.094 -0.001 0.000 1.035 185 V CA 1.104 63.404 62.300 -0.002 0.000 1.035 185 V CB -0.167 31.655 31.823 -0.001 0.000 0.673 185 V HN 0.050 nan 8.190 nan 0.000 0.457 186 K N 0.495 120.894 120.400 -0.001 0.000 2.217 186 K HA 0.037 4.342 4.320 -0.026 0.000 0.202 186 K C 2.150 178.749 176.600 -0.001 0.000 1.051 186 K CA 1.170 57.456 56.287 -0.001 0.000 0.952 186 K CB -0.236 32.264 32.500 -0.001 0.000 0.736 186 K HN 0.447 nan 8.250 nan 0.000 0.453 187 A N 1.134 123.953 122.820 -0.002 0.000 2.066 187 A HA 0.025 4.329 4.320 -0.026 0.000 0.218 187 A C 2.210 179.793 177.584 -0.003 0.000 1.157 187 A CA 1.414 53.450 52.037 -0.002 0.000 0.670 187 A CB -0.284 18.714 19.000 -0.003 0.000 0.804 187 A HN 0.291 nan 8.150 nan 0.000 0.453 188 A N 0.351 123.170 122.820 -0.003 0.000 1.898 188 A HA 0.149 4.453 4.320 -0.026 0.000 0.214 188 A C 1.960 179.542 177.584 -0.003 0.000 1.183 188 A CA 1.342 53.377 52.037 -0.004 0.000 0.622 188 A CB -0.616 18.382 19.000 -0.004 0.000 0.824 188 A HN 0.923 nan 8.150 nan 0.000 0.444 189 L N -2.530 118.692 121.223 -0.002 0.000 2.478 189 L HA 0.144 4.468 4.340 -0.026 0.000 0.223 189 L C 0.823 177.693 176.870 -0.001 0.000 1.140 189 L CA 1.611 56.450 54.840 -0.002 0.000 0.842 189 L CB -0.562 41.497 42.059 -0.000 0.000 0.953 189 L HN 0.053 nan 8.230 nan 0.000 0.452 190 D N 0.451 120.850 120.400 -0.001 0.000 2.355 190 D HA 0.086 4.710 4.640 -0.026 0.000 0.218 190 D C 1.830 178.130 176.300 -0.002 0.000 1.004 190 D CA 0.854 54.853 54.000 -0.001 0.000 0.880 190 D CB 0.303 41.102 40.800 -0.001 0.000 0.911 190 D HN 0.464 nan 8.370 nan 0.000 0.528 191 L N -1.033 120.189 121.223 -0.002 0.000 2.640 191 L HA 0.288 4.612 4.340 -0.026 0.000 0.230 191 L C 1.455 178.324 176.870 -0.003 0.000 1.123 191 L CA 0.196 55.034 54.840 -0.003 0.000 0.900 191 L CB 0.570 42.626 42.059 -0.003 0.000 1.146 191 L HN 0.058 nan 8.230 nan 0.000 0.484 192 G N -0.155 108.644 108.800 -0.002 0.000 2.229 192 G HA2 -0.175 3.769 3.960 -0.026 0.000 0.189 192 G HA3 -0.175 3.769 3.960 -0.026 0.000 0.189 192 G C 0.386 175.284 174.900 -0.003 0.000 1.000 192 G CA -0.192 44.907 45.100 -0.002 0.000 0.663 192 G HN 0.370 nan 8.290 nan 0.000 0.493 193 A N 0.299 123.117 122.820 -0.004 0.000 2.407 193 A HA 0.638 4.942 4.320 -0.026 0.000 0.248 193 A C 0.896 178.478 177.584 -0.003 0.000 1.082 193 A CA 0.535 52.569 52.037 -0.005 0.000 0.785 193 A CB 0.336 19.332 19.000 -0.006 0.000 1.020 193 A HN 0.183 nan 8.150 nan 0.000 0.489 194 E N 0.430 120.628 120.200 -0.004 0.000 2.603 194 E HA 0.301 4.635 4.350 -0.026 0.000 0.211 194 E C 0.368 176.967 176.600 -0.002 0.000 0.995 194 E CA 0.660 57.060 56.400 -0.001 0.000 0.990 194 E CB 0.897 30.597 29.700 0.000 0.000 1.036 194 E HN 0.905 nan 8.360 nan 0.000 0.475 195 G N -0.276 108.520 108.800 -0.006 0.000 2.489 195 G HA2 0.410 4.354 3.960 -0.026 0.000 0.291 195 G HA3 0.410 4.354 3.960 -0.026 0.000 0.291 195 G C -1.567 173.326 174.900 -0.010 0.000 1.487 195 G CA -0.484 44.611 45.100 -0.008 0.000 0.795 195 G HN -0.070 nan 8.290 nan 0.000 0.513 196 V N 0.492 120.401 119.914 -0.009 0.000 2.709 196 V HA 0.717 4.821 4.120 -0.026 0.000 0.308 196 V C -0.574 175.517 176.094 -0.005 0.000 1.062 196 V CA -0.734 61.562 62.300 -0.006 0.000 0.901 196 V CB 1.870 33.693 31.823 -0.000 0.000 1.003 196 V HN 0.798 nan 8.190 nan 0.000 0.425 197 L N 6.200 127.422 121.223 -0.002 0.000 2.376 197 L HA 0.811 5.136 4.340 -0.026 0.000 0.275 197 L C -1.453 175.435 176.870 0.031 0.000 0.987 197 L CA -0.454 54.392 54.840 0.009 0.000 0.828 197 L CB 1.508 43.567 42.059 0.000 0.000 1.249 197 L HN 0.704 nan 8.230 nan 0.000 0.409 198 L N 3.387 124.637 121.223 0.044 0.000 2.502 198 L HA 1.023 5.347 4.340 -0.026 0.000 0.253 198 L C -0.348 176.560 176.870 0.064 0.000 1.070 198 L CA -0.112 54.757 54.840 0.048 0.000 0.871 198 L CB 1.154 43.225 42.059 0.020 0.000 1.487 198 L HN 0.484 nan 8.230 nan 0.000 0.408 199 A N -0.044 122.807 122.820 0.052 0.000 1.761 199 A HA 0.317 4.621 4.320 -0.026 0.000 0.168 199 A C 1.510 179.027 177.584 -0.111 0.000 1.884 199 A CA 0.741 52.805 52.037 0.044 0.000 1.217 199 A CB -0.862 18.253 19.000 0.192 0.000 0.934 199 A HN 1.037 nan 8.150 nan 0.000 0.682 200 S N 0.571 116.189 115.700 -0.136 0.000 2.500 200 S HA 0.045 4.499 4.470 -0.026 0.000 0.239 200 S C 1.685 176.169 174.600 -0.193 0.000 0.989 200 S CA 1.446 59.465 58.200 -0.302 0.000 0.951 200 S CB -0.707 62.391 63.200 -0.169 0.000 0.759 200 S HN 1.033 nan 8.310 nan 0.000 0.523 201 G N 0.435 109.169 108.800 -0.111 0.000 2.484 201 G HA2 0.122 4.066 3.960 -0.026 0.000 0.218 201 G HA3 0.122 4.066 3.960 -0.026 0.000 0.218 201 G C 1.136 175.979 174.900 -0.094 0.000 1.130 201 G CA 0.882 45.933 45.100 -0.082 0.000 0.784 201 G HN 0.526 nan 8.290 nan 0.000 0.543 202 V N -0.721 119.120 119.914 -0.121 0.000 3.058 202 V HA 0.044 4.148 4.120 -0.026 0.000 0.233 202 V C 2.632 178.622 176.094 -0.172 0.000 1.255 202 V CA 0.355 62.584 62.300 -0.117 0.000 1.267 202 V CB 0.440 32.213 31.823 -0.084 0.000 1.049 202 V HN 0.116 nan 8.190 nan 0.000 0.486 203 V N 0.674 120.437 119.914 -0.251 0.000 2.332 203 V HA -0.225 3.880 4.120 -0.026 0.000 0.248 203 V C 2.597 178.515 176.094 -0.293 0.000 1.055 203 V CA 1.927 64.030 62.300 -0.328 0.000 1.038 203 V CB -0.711 30.838 31.823 -0.457 0.000 0.651 203 V HN 0.437 nan 8.190 nan 0.000 0.450 204 K N 0.607 120.814 120.400 -0.322 0.000 1.991 204 K HA 0.105 4.410 4.320 -0.026 0.000 0.207 204 K C 1.348 177.858 176.600 -0.150 0.000 1.045 204 K CA 1.015 57.154 56.287 -0.247 0.000 0.937 204 K CB -0.780 31.566 32.500 -0.257 0.000 0.720 204 K HN 0.462 nan 8.250 nan 0.000 0.438 205 A N 2.316 125.057 122.820 -0.130 0.000 2.664 205 A HA -0.193 4.111 4.320 -0.026 0.000 0.228 205 A C 1.314 178.854 177.584 -0.073 0.000 1.091 205 A CA 0.834 52.818 52.037 -0.088 0.000 0.793 205 A CB 0.070 19.023 19.000 -0.078 0.000 1.003 205 A HN 0.300 nan 8.150 nan 0.000 0.510 206 K N 0.437 120.805 120.400 -0.053 0.000 1.965 206 K HA -0.088 4.216 4.320 -0.026 0.000 0.214 206 K C 0.778 177.354 176.600 -0.040 0.000 1.042 206 K CA 1.234 57.496 56.287 -0.042 0.000 0.950 206 K CB -0.150 32.330 32.500 -0.032 0.000 0.733 206 K HN 0.776 nan 8.250 nan 0.000 0.441 207 N N 0.798 119.477 118.700 -0.035 0.000 2.411 207 N HA 0.001 4.725 4.740 -0.026 0.000 0.259 207 N C 0.674 176.162 175.510 -0.036 0.000 1.103 207 N CA 0.022 53.054 53.050 -0.030 0.000 0.954 207 N CB 1.465 39.938 38.487 -0.023 0.000 1.085 207 N HN -0.079 nan 8.380 nan 0.000 0.485 208 V N 4.142 124.034 119.914 -0.037 0.000 2.323 208 V HA -0.199 3.905 4.120 -0.026 0.000 0.244 208 V C 2.193 178.269 176.094 -0.029 0.000 1.041 208 V CA 1.900 64.174 62.300 -0.042 0.000 1.025 208 V CB -0.543 31.253 31.823 -0.044 0.000 0.656 208 V HN 0.785 nan 8.190 nan 0.000 0.451 209 E N 0.283 120.472 120.200 -0.019 0.000 2.274 209 E HA -0.216 4.118 4.350 -0.026 0.000 0.194 209 E C 1.913 178.506 176.600 -0.012 0.000 0.996 209 E CA 1.312 57.705 56.400 -0.012 0.000 0.840 209 E CB -0.220 29.476 29.700 -0.006 0.000 0.772 209 E HN 0.677 nan 8.360 nan 0.000 0.491 210 E N 0.479 120.669 120.200 -0.016 0.000 2.112 210 E HA -0.074 4.260 4.350 -0.026 0.000 0.190 210 E C 2.046 178.635 176.600 -0.017 0.000 0.979 210 E CA 0.792 57.183 56.400 -0.015 0.000 0.814 210 E CB 0.004 29.694 29.700 -0.016 0.000 0.762 210 E HN 0.436 nan 8.360 nan 0.000 0.460 211 A N 0.987 123.793 122.820 -0.024 0.000 1.930 211 A HA -0.128 4.176 4.320 -0.026 0.000 0.217 211 A C 2.072 179.643 177.584 -0.021 0.000 1.175 211 A CA 0.870 52.891 52.037 -0.027 0.000 0.627 211 A CB -0.409 18.566 19.000 -0.041 0.000 0.815 211 A HN 0.140 nan 8.150 nan 0.000 0.443 212 I N -1.090 119.470 120.570 -0.017 0.000 2.286 212 I HA -0.201 3.953 4.170 -0.026 0.000 0.245 212 I C 2.643 178.758 176.117 -0.004 0.000 1.104 212 I CA 1.042 62.337 61.300 -0.008 0.000 1.397 212 I CB -0.378 37.621 38.000 -0.002 0.000 1.072 212 I HN 0.253 nan 8.210 nan 0.000 0.417 213 R N 0.506 121.003 120.500 -0.005 0.000 2.152 213 R HA -0.215 4.110 4.340 -0.026 0.000 0.232 213 R C 2.133 178.430 176.300 -0.004 0.000 1.117 213 R CA 1.256 57.354 56.100 -0.003 0.000 0.981 213 R CB -0.210 30.088 30.300 -0.004 0.000 0.870 213 R HN 0.295 nan 8.270 nan 0.000 0.451 214 E N 1.025 121.221 120.200 -0.007 0.000 2.107 214 E HA -0.115 4.220 4.350 -0.026 0.000 0.191 214 E C 1.718 178.314 176.600 -0.006 0.000 0.982 214 E CA 1.121 57.516 56.400 -0.008 0.000 0.809 214 E CB -0.054 29.639 29.700 -0.011 0.000 0.756 214 E HN 0.251 nan 8.360 nan 0.000 0.459 215 L N -0.098 121.121 121.223 -0.006 0.000 2.068 215 L HA -0.049 4.275 4.340 -0.026 0.000 0.204 215 L C 2.222 179.092 176.870 -0.000 0.000 1.076 215 L CA 0.979 55.817 54.840 -0.003 0.000 0.753 215 L CB -0.573 41.484 42.059 -0.003 0.000 0.910 215 L HN 0.262 nan 8.230 nan 0.000 0.439 216 I N -3.574 116.997 120.570 0.001 0.000 2.810 216 I HA 0.176 4.331 4.170 -0.026 0.000 0.262 216 I C 0.785 176.904 176.117 0.003 0.000 1.131 216 I CA -0.394 60.908 61.300 0.004 0.000 1.453 216 I CB -0.758 37.246 38.000 0.007 0.000 1.161 216 I HN 0.053 nan 8.210 nan 0.000 0.444 217 K N 0.000 120.401 120.400 0.002 0.000 2.780 217 K HA 0.000 4.304 4.320 -0.026 0.000 0.191 217 K CA 0.000 56.288 56.287 0.002 0.000 0.838 217 K CB 0.000 32.501 32.500 0.002 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543