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 2h66_1_I DATA FIRST_RESID 1 DATA SEQUENCE SPTYVGKEAP FFKAEAVFGD NSFGEVNLTQ FIGKKYVLLY FYPLDFTFVC DATA SEQUENCE PSEIIALDKA LDAFHERNVE LLGCSVDSKY THLAWKKTPL AKGGIGNIKH DATA SEQUENCE TLLSDITKSI SKDYNVLFDD SVSLRAFVLI DMNGIVQHLL VNNLAIGRSV DATA SEQUENCE DEILRIIDAI QHHEKYGDVC PANWQKG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.204 58.200 0.006 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 P HA 0.368 nan 4.420 nan 0.000 0.268 2 P C -0.239 177.046 177.300 -0.025 0.000 1.208 2 P CA 0.382 63.475 63.100 -0.011 0.000 0.777 2 P CB -0.031 31.668 31.700 -0.003 0.000 0.875 3 T N 0.731 115.239 114.554 -0.077 0.000 2.932 3 T HA 0.051 4.402 4.350 0.003 0.000 0.312 3 T C 0.882 175.499 174.700 -0.137 0.000 1.071 3 T CA -0.181 61.805 62.100 -0.190 0.000 1.128 3 T CB -0.117 68.613 68.868 -0.230 0.000 0.984 3 T HN 0.433 nan 8.240 nan 0.000 0.549 4 Y N 2.647 122.938 120.300 -0.015 0.000 2.490 4 Y HA 0.490 5.041 4.550 0.003 0.000 0.281 4 Y C 0.494 176.406 175.900 0.021 0.000 1.174 4 Y CA -0.820 57.273 58.100 -0.012 0.000 1.295 4 Y CB -0.439 37.987 38.460 -0.057 0.000 1.062 4 Y HN 0.180 nan 8.280 nan 0.000 0.522 5 V N 2.863 122.659 119.914 -0.198 0.000 2.485 5 V HA 0.317 4.439 4.120 0.003 0.000 0.287 5 V C 1.232 177.340 176.094 0.023 0.000 1.022 5 V CA 1.035 63.306 62.300 -0.049 0.000 1.067 5 V CB 0.157 31.905 31.823 -0.125 0.000 0.967 5 V HN 0.821 nan 8.190 nan 0.000 0.479 6 G N 4.050 112.898 108.800 0.081 0.000 2.175 6 G HA2 -0.171 3.791 3.960 0.003 0.000 0.244 6 G HA3 -0.171 3.791 3.960 0.003 0.000 0.244 6 G C 0.209 175.154 174.900 0.076 0.000 0.982 6 G CA -0.004 45.136 45.100 0.066 0.000 0.641 6 G HN 0.536 nan 8.290 nan 0.000 0.527 7 K N 0.371 120.834 120.400 0.106 0.000 2.331 7 K HA 0.472 4.793 4.320 0.003 0.000 0.238 7 K C 0.203 176.879 176.600 0.126 0.000 1.058 7 K CA -0.740 55.610 56.287 0.104 0.000 0.871 7 K CB 0.988 33.551 32.500 0.106 0.000 1.292 7 K HN 0.332 nan 8.250 nan 0.000 0.470 8 E N 0.793 121.052 120.200 0.098 0.000 2.417 8 E HA 0.148 4.499 4.350 0.003 0.000 0.261 8 E C -0.388 176.268 176.600 0.093 0.000 1.000 8 E CA -0.161 56.294 56.400 0.092 0.000 0.919 8 E CB 0.158 29.897 29.700 0.065 0.000 0.955 8 E HN 0.507 nan 8.360 nan 0.000 0.455 9 A N 5.118 128.004 122.820 0.110 0.000 2.511 9 A HA 0.250 4.571 4.320 0.003 0.000 0.242 9 A C -1.988 175.577 177.584 -0.031 0.000 1.069 9 A CA -1.049 51.025 52.037 0.061 0.000 0.763 9 A CB -0.560 18.578 19.000 0.229 0.000 1.001 9 A HN 0.473 nan 8.150 nan 0.000 0.498 10 P HA 0.056 nan 4.420 nan 0.000 0.263 10 P C -0.130 177.231 177.300 0.102 0.000 1.195 10 P CA 0.116 63.089 63.100 -0.213 0.000 0.762 10 P CB 0.067 31.402 31.700 -0.608 0.000 0.799 11 F N 5.905 125.868 119.950 0.022 0.000 2.629 11 F HA 0.232 4.760 4.527 0.002 0.000 0.369 11 F C -0.125 175.791 175.800 0.194 0.000 1.125 11 F CA 0.408 58.432 58.000 0.039 0.000 1.330 11 F CB -0.128 38.869 39.000 -0.005 0.000 1.071 11 F HN 0.283 nan 8.300 nan 0.000 0.595 12 F N 3.816 123.190 119.950 -0.959 0.000 2.631 12 F HA 0.618 5.146 4.527 0.002 0.000 0.308 12 F C -1.597 173.620 175.800 -0.972 0.000 1.097 12 F CA -1.310 56.236 58.000 -0.757 0.000 0.952 12 F CB 1.546 40.432 39.000 -0.190 0.000 1.307 12 F HN 0.462 nan 8.300 nan 0.000 0.450 13 K N 2.285 122.534 120.400 -0.250 0.000 2.482 13 K HA 0.852 5.174 4.320 0.003 0.000 0.251 13 K C -1.944 174.715 176.600 0.098 0.000 0.936 13 K CA -0.857 55.388 56.287 -0.070 0.000 0.791 13 K CB 2.114 34.617 32.500 0.004 0.000 1.213 13 K HN 1.182 nan 8.250 nan 0.000 0.428 14 A N 3.418 126.308 122.820 0.117 0.000 2.574 14 A HA 0.391 4.712 4.320 0.003 0.000 0.297 14 A C -1.199 176.393 177.584 0.013 0.000 1.062 14 A CA -0.794 51.275 52.037 0.054 0.000 0.686 14 A CB 1.172 20.185 19.000 0.023 0.000 1.285 14 A HN 0.783 nan 8.150 nan 0.000 0.403 15 E N 0.044 120.221 120.200 -0.039 0.000 2.408 15 E HA 0.475 4.826 4.350 0.003 0.000 0.259 15 E C 0.122 176.653 176.600 -0.116 0.000 1.110 15 E CA 0.409 56.755 56.400 -0.091 0.000 0.929 15 E CB 1.091 30.700 29.700 -0.151 0.000 0.971 15 E HN 0.941 nan 8.360 nan 0.000 0.438 16 A N 1.491 124.198 122.820 -0.188 0.000 2.572 16 A HA 0.480 4.802 4.320 0.003 0.000 0.295 16 A C -1.291 176.099 177.584 -0.324 0.000 1.072 16 A CA -0.701 51.179 52.037 -0.261 0.000 0.691 16 A CB 1.509 20.306 19.000 -0.339 0.000 1.291 16 A HN 0.303 nan 8.150 nan 0.000 0.404 17 V N 2.234 122.022 119.914 -0.210 0.000 2.347 17 V HA 0.415 4.537 4.120 0.003 0.000 0.280 17 V C -0.379 175.579 176.094 -0.227 0.000 1.021 17 V CA -0.109 62.097 62.300 -0.156 0.000 0.847 17 V CB 0.210 32.057 31.823 0.039 0.000 0.990 17 V HN 0.707 nan 8.190 nan 0.000 0.444 18 F N 1.879 121.836 119.950 0.013 0.000 2.375 18 F HA 0.442 4.970 4.527 0.002 0.000 0.313 18 F C 1.883 177.660 175.800 -0.039 0.000 1.176 18 F CA 0.200 58.197 58.000 -0.004 0.000 1.142 18 F CB 0.548 39.555 39.000 0.011 0.000 1.275 18 F HN 0.577 nan 8.300 nan 0.000 0.544 19 G N 0.425 109.348 108.800 0.205 0.000 2.529 19 G HA2 -0.362 3.600 3.960 0.003 0.000 0.219 19 G HA3 -0.362 3.600 3.960 0.003 0.000 0.219 19 G C 1.054 175.986 174.900 0.054 0.000 1.177 19 G CA 1.277 46.426 45.100 0.081 0.000 0.773 19 G HN 0.784 nan 8.290 nan 0.000 0.573 20 D N -0.229 120.217 120.400 0.077 0.000 2.371 20 D HA -0.033 4.609 4.640 0.003 0.000 0.234 20 D C 0.924 177.227 176.300 0.006 0.000 1.049 20 D CA 0.366 54.388 54.000 0.035 0.000 0.907 20 D CB -1.135 39.685 40.800 0.033 0.000 0.891 20 D HN 0.574 nan 8.370 nan 0.000 0.531 21 N N -1.198 117.500 118.700 -0.003 0.000 2.828 21 N HA -0.207 4.535 4.740 0.003 0.000 0.248 21 N C -0.468 174.903 175.510 -0.232 0.000 1.044 21 N CA 0.591 53.581 53.050 -0.100 0.000 0.851 21 N CB -1.169 37.258 38.487 -0.101 0.000 1.136 21 N HN 0.474 nan 8.380 nan 0.000 0.572 22 S N -0.282 115.353 115.700 -0.108 0.000 2.645 22 S HA 0.586 5.057 4.470 0.003 0.000 0.266 22 S C -0.010 174.452 174.600 -0.230 0.000 1.258 22 S CA -0.575 57.520 58.200 -0.175 0.000 0.990 22 S CB 0.897 64.134 63.200 0.061 0.000 0.967 22 S HN 0.221 nan 8.310 nan 0.000 0.556 23 F N -0.246 119.676 119.950 -0.047 0.000 2.432 23 F HA 0.719 5.248 4.527 0.003 0.000 0.329 23 F C 1.172 176.885 175.800 -0.145 0.000 1.076 23 F CA -0.165 57.721 58.000 -0.189 0.000 1.018 23 F CB 2.108 41.008 39.000 -0.166 0.000 1.201 23 F HN 0.995 nan 8.300 nan 0.000 0.489 24 G N 0.913 109.658 108.800 -0.091 0.000 2.650 24 G HA2 0.492 4.453 3.960 0.003 0.000 0.310 24 G HA3 0.492 4.453 3.960 0.003 0.000 0.310 24 G C -1.914 172.980 174.900 -0.011 0.000 1.270 24 G CA -0.667 44.447 45.100 0.023 0.000 0.810 24 G HN 0.390 nan 8.290 nan 0.000 0.493 25 E N -0.680 119.602 120.200 0.137 0.000 2.293 25 E HA 0.599 4.950 4.350 0.003 0.000 0.270 25 E C -1.444 175.265 176.600 0.181 0.000 0.879 25 E CA -0.589 55.874 56.400 0.106 0.000 0.756 25 E CB 2.919 32.675 29.700 0.094 0.000 1.208 25 E HN 0.242 nan 8.360 nan 0.000 0.428 26 V N 3.782 123.787 119.914 0.151 0.000 2.577 26 V HA 0.357 4.479 4.120 0.003 0.000 0.303 26 V C -0.343 175.810 176.094 0.097 0.000 1.042 26 V CA -0.884 61.531 62.300 0.192 0.000 0.872 26 V CB 1.936 33.966 31.823 0.346 0.000 0.998 26 V HN 0.680 nan 8.190 nan 0.000 0.423 27 N N 4.937 123.591 118.700 -0.076 0.000 2.292 27 N HA 0.375 5.116 4.740 0.003 0.000 0.303 27 N C 0.714 175.941 175.510 -0.471 0.000 1.140 27 N CA -0.830 52.013 53.050 -0.346 0.000 0.788 27 N CB 2.879 41.239 38.487 -0.212 0.000 1.361 27 N HN 0.570 nan 8.380 nan 0.000 0.489 28 L N 1.117 121.791 121.223 -0.915 0.000 2.083 28 L HA -0.156 4.186 4.340 0.003 0.000 0.209 28 L C 1.793 178.594 176.870 -0.115 0.000 1.083 28 L CA 1.685 56.208 54.840 -0.529 0.000 0.752 28 L CB -0.525 41.112 42.059 -0.702 0.000 0.899 28 L HN 0.684 nan 8.230 nan 0.000 0.433 29 T N 0.261 114.762 114.554 -0.089 0.000 2.737 29 T HA -0.300 4.051 4.350 0.003 0.000 0.269 29 T C 1.652 176.288 174.700 -0.108 0.000 1.040 29 T CA 1.921 64.017 62.100 -0.007 0.000 1.142 29 T CB -0.288 68.637 68.868 0.095 0.000 0.861 29 T HN 0.655 nan 8.240 nan 0.000 0.456 30 Q N -0.087 119.545 119.800 -0.279 0.000 2.508 30 Q HA -0.034 4.307 4.340 0.003 0.000 0.214 30 Q C 1.309 176.987 176.000 -0.537 0.000 0.979 30 Q CA 1.285 56.823 55.803 -0.441 0.000 0.911 30 Q CB -0.490 27.895 28.738 -0.588 0.000 0.969 30 Q HN 0.567 nan 8.270 nan 0.000 0.504 31 F N 0.364 120.304 119.950 -0.016 0.000 2.653 31 F HA 0.304 4.832 4.527 0.002 0.000 0.288 31 F C 1.155 176.946 175.800 -0.014 0.000 1.121 31 F CA -0.908 57.092 58.000 -0.001 0.000 1.384 31 F CB 0.503 39.515 39.000 0.019 0.000 1.115 31 F HN -0.001 nan 8.300 nan 0.000 0.599 32 I N 1.423 122.063 120.570 0.118 0.000 2.906 32 I HA 0.019 4.191 4.170 0.003 0.000 0.301 32 I C 1.354 177.484 176.117 0.022 0.000 1.221 32 I CA 1.448 62.779 61.300 0.052 0.000 1.435 32 I CB 0.183 38.202 38.000 0.032 0.000 1.345 32 I HN 0.555 nan 8.210 nan 0.000 0.558 33 G N 6.037 114.836 108.800 -0.001 0.000 2.241 33 G HA2 -0.268 3.694 3.960 0.003 0.000 0.244 33 G HA3 -0.268 3.694 3.960 0.003 0.000 0.244 33 G C 0.969 175.871 174.900 0.004 0.000 0.998 33 G CA 0.467 45.562 45.100 -0.008 0.000 0.621 33 G HN 0.620 nan 8.290 nan 0.000 0.519 34 K N -0.380 120.041 120.400 0.036 0.000 2.363 34 K HA 0.247 4.569 4.320 0.003 0.000 0.215 34 K C 0.756 177.420 176.600 0.107 0.000 1.179 34 K CA 0.380 56.710 56.287 0.071 0.000 0.856 34 K CB 0.548 33.103 32.500 0.092 0.000 1.371 34 K HN 0.302 nan 8.250 nan 0.000 0.455 35 K N 0.913 121.411 120.400 0.163 0.000 2.340 35 K HA 0.371 4.692 4.320 0.003 0.000 0.244 35 K C -0.886 175.778 176.600 0.107 0.000 0.973 35 K CA -0.727 55.672 56.287 0.186 0.000 0.828 35 K CB 1.586 34.222 32.500 0.226 0.000 1.226 35 K HN -0.085 nan 8.250 nan 0.000 0.437 36 Y N 0.242 120.584 120.300 0.071 0.000 2.379 36 Y HA 0.174 4.725 4.550 0.003 0.000 0.337 36 Y C 0.415 176.310 175.900 -0.008 0.000 1.238 36 Y CA -0.613 57.522 58.100 0.057 0.000 1.405 36 Y CB 0.860 39.361 38.460 0.069 0.000 1.310 36 Y HN 0.073 nan 8.280 nan 0.000 0.569 37 V N 4.600 124.599 119.914 0.142 0.000 2.487 37 V HA 0.222 4.343 4.120 0.003 0.000 0.298 37 V C -0.541 175.607 176.094 0.090 0.000 1.028 37 V CA -0.978 61.325 62.300 0.004 0.000 0.860 37 V CB 1.781 33.567 31.823 -0.061 0.000 0.991 37 V HN 0.583 nan 8.190 nan 0.000 0.427 38 L N 6.154 127.403 121.223 0.043 0.000 2.272 38 L HA 0.489 4.830 4.340 0.003 0.000 0.284 38 L C -0.687 176.197 176.870 0.023 0.000 1.045 38 L CA -0.286 54.608 54.840 0.090 0.000 0.842 38 L CB 0.947 43.058 42.059 0.087 0.000 1.224 38 L HN 0.579 nan 8.230 nan 0.000 0.430 39 L N 6.571 127.792 121.223 -0.004 0.000 2.261 39 L HA 0.316 4.657 4.340 0.003 0.000 0.289 39 L C -0.888 175.864 176.870 -0.196 0.000 1.059 39 L CA -0.569 54.127 54.840 -0.239 0.000 0.816 39 L CB 0.856 42.697 42.059 -0.363 0.000 1.191 39 L HN 0.525 nan 8.230 nan 0.000 0.431 40 Y N 2.897 122.941 120.300 -0.426 0.000 2.468 40 Y HA 0.679 5.231 4.550 0.002 0.000 0.342 40 Y C -1.432 174.118 175.900 -0.582 0.000 1.021 40 Y CA -1.569 56.234 58.100 -0.495 0.000 1.079 40 Y CB 1.055 39.143 38.460 -0.619 0.000 1.226 40 Y HN 0.261 nan 8.280 nan 0.000 0.460 41 F N 2.952 122.739 119.950 -0.272 0.000 2.522 41 F HA 0.632 5.160 4.527 0.003 0.000 0.324 41 F C -0.744 175.033 175.800 -0.039 0.000 1.077 41 F CA -0.989 56.857 58.000 -0.256 0.000 0.944 41 F CB 1.778 40.643 39.000 -0.225 0.000 1.175 41 F HN 0.645 nan 8.300 nan 0.000 0.468 42 Y N 0.522 120.868 120.300 0.076 0.000 2.597 42 Y HA 0.578 5.130 4.550 0.003 0.000 0.340 42 Y C -2.827 173.110 175.900 0.061 0.000 1.097 42 Y CA -2.789 55.361 58.100 0.083 0.000 1.037 42 Y CB 0.850 39.391 38.460 0.135 0.000 1.305 42 Y HN 0.200 nan 8.280 nan 0.000 0.463 43 P HA -0.002 nan 4.420 nan 0.000 0.212 43 P C -0.687 176.575 177.300 -0.063 0.000 1.180 43 P CA 1.514 64.620 63.100 0.009 0.000 0.906 43 P CB 0.514 32.246 31.700 0.053 0.000 0.782 44 L N -1.875 119.374 121.223 0.043 0.000 2.505 44 L HA 0.319 4.660 4.340 0.003 0.000 0.259 44 L C -0.844 175.952 176.870 -0.123 0.000 0.952 44 L CA -1.102 53.705 54.840 -0.055 0.000 0.840 44 L CB 2.313 44.322 42.059 -0.082 0.000 1.358 44 L HN -0.234 nan 8.230 nan 0.000 0.409 45 D N 1.171 121.354 120.400 -0.361 0.000 2.360 45 D HA 0.279 4.921 4.640 0.003 0.000 0.242 45 D C 0.367 176.133 176.300 -0.890 0.000 1.184 45 D CA 0.346 53.616 54.000 -1.217 0.000 0.930 45 D CB 0.381 40.620 40.800 -0.935 0.000 1.161 45 D HN 0.403 nan 8.370 nan 0.000 0.447 46 F N -1.950 117.220 119.950 -1.301 0.000 3.084 46 F HA -0.283 4.245 4.527 0.003 0.000 0.286 46 F C 1.181 176.854 175.800 -0.212 0.000 0.855 46 F CA 0.573 58.318 58.000 -0.426 0.000 1.091 46 F CB -2.064 36.766 39.000 -0.283 0.000 1.177 46 F HN 0.268 nan 8.300 nan 0.000 0.542 47 T N -3.292 111.223 114.554 -0.065 0.000 2.770 47 T HA 0.354 4.705 4.350 0.003 0.000 0.281 47 T C 0.874 175.620 174.700 0.076 0.000 0.981 47 T CA -0.471 61.561 62.100 -0.114 0.000 0.955 47 T CB 0.669 69.498 68.868 -0.065 0.000 1.060 47 T HN -0.022 nan 8.240 nan 0.000 0.531 48 F N 0.311 120.317 119.950 0.093 0.000 2.615 48 F HA 0.193 4.722 4.527 0.003 0.000 0.297 48 F C 1.256 177.111 175.800 0.092 0.000 1.124 48 F CA -0.795 57.260 58.000 0.092 0.000 1.451 48 F CB -0.871 38.170 39.000 0.068 0.000 1.103 48 F HN 0.462 nan 8.300 nan 0.000 0.569 49 V N -1.833 118.229 119.914 0.246 0.000 2.465 49 V HA 0.287 4.409 4.120 0.003 0.000 0.279 49 V C 0.440 176.637 176.094 0.172 0.000 1.045 49 V CA -2.024 60.383 62.300 0.179 0.000 0.938 49 V CB 0.512 32.414 31.823 0.133 0.000 0.986 49 V HN 0.134 nan 8.190 nan 0.000 0.467 50 C N 8.528 127.912 119.300 0.139 0.000 2.538 50 C HA 0.248 4.709 4.460 0.003 0.000 0.408 50 C C -0.734 174.316 174.990 0.101 0.000 1.421 50 C CA -0.444 58.644 59.018 0.116 0.000 1.642 50 C CB -0.196 27.589 27.740 0.074 0.000 2.553 50 C HN 0.977 nan 8.230 nan 0.000 0.604 51 P HA 0.092 nan 4.420 nan 0.000 0.220 51 P C 0.807 178.080 177.300 -0.045 0.000 1.778 51 P CA 0.266 63.392 63.100 0.043 0.000 0.912 51 P CB -0.249 31.454 31.700 0.005 0.000 1.861 52 S N -0.477 115.216 115.700 -0.012 0.000 2.399 52 S HA -0.201 4.270 4.470 0.003 0.000 0.231 52 S C 1.860 176.435 174.600 -0.042 0.000 1.022 52 S CA 0.955 59.139 58.200 -0.027 0.000 0.983 52 S CB -0.552 62.646 63.200 -0.003 0.000 0.803 52 S HN 0.118 nan 8.310 nan 0.000 0.480 53 E N 1.687 121.867 120.200 -0.033 0.000 2.049 53 E HA -0.086 4.265 4.350 0.003 0.000 0.198 53 E C 1.779 178.307 176.600 -0.120 0.000 1.007 53 E CA 1.725 58.094 56.400 -0.051 0.000 0.809 53 E CB -0.614 29.080 29.700 -0.011 0.000 0.749 53 E HN 0.683 nan 8.360 nan 0.000 0.450 54 I N -0.166 120.324 120.570 -0.133 0.000 2.286 54 I HA -0.231 3.941 4.170 0.003 0.000 0.248 54 I C 2.123 178.194 176.117 -0.077 0.000 1.115 54 I CA 0.837 62.069 61.300 -0.114 0.000 1.392 54 I CB -0.137 37.749 38.000 -0.189 0.000 1.065 54 I HN 0.148 nan 8.210 nan 0.000 0.418 55 I N 0.248 120.751 120.570 -0.112 0.000 2.233 55 I HA -0.212 3.960 4.170 0.003 0.000 0.243 55 I C 2.753 178.837 176.117 -0.056 0.000 1.093 55 I CA 1.167 62.411 61.300 -0.093 0.000 1.380 55 I CB -0.500 37.434 38.000 -0.109 0.000 1.067 55 I HN 0.134 nan 8.210 nan 0.000 0.413 56 A N 1.135 123.923 122.820 -0.054 0.000 1.883 56 A HA -0.202 4.120 4.320 0.003 0.000 0.217 56 A C 2.313 179.879 177.584 -0.029 0.000 1.186 56 A CA 1.632 53.645 52.037 -0.039 0.000 0.624 56 A CB -1.060 17.917 19.000 -0.039 0.000 0.822 56 A HN 0.371 nan 8.150 nan 0.000 0.444 57 L N -0.825 120.360 121.223 -0.063 0.000 2.042 57 L HA -0.248 4.094 4.340 0.003 0.000 0.210 57 L C 2.399 179.232 176.870 -0.062 0.000 1.076 57 L CA 1.976 56.764 54.840 -0.086 0.000 0.749 57 L CB -0.567 41.300 42.059 -0.320 0.000 0.893 57 L HN 0.483 nan 8.230 nan 0.000 0.432 58 D N -0.240 120.154 120.400 -0.010 0.000 2.144 58 D HA -0.174 4.468 4.640 0.003 0.000 0.200 58 D C 2.061 178.379 176.300 0.030 0.000 0.978 58 D CA 0.845 54.885 54.000 0.066 0.000 0.833 58 D CB 0.183 41.066 40.800 0.137 0.000 0.961 58 D HN -0.063 nan 8.370 nan 0.000 0.470 59 K N -0.372 120.033 120.400 0.009 0.000 2.360 59 K HA 0.025 4.347 4.320 0.003 0.000 0.201 59 K C 1.127 177.731 176.600 0.008 0.000 1.046 59 K CA 1.048 57.336 56.287 0.001 0.000 0.940 59 K CB 0.015 32.507 32.500 -0.012 0.000 0.748 59 K HN 0.159 nan 8.250 nan 0.000 0.465 60 A N -0.308 122.535 122.820 0.038 0.000 2.535 60 A HA 0.205 4.527 4.320 0.003 0.000 0.273 60 A C 1.342 179.001 177.584 0.125 0.000 1.267 60 A CA -0.339 51.724 52.037 0.043 0.000 0.940 60 A CB -0.254 18.766 19.000 0.034 0.000 1.101 60 A HN 0.201 nan 8.150 nan 0.000 0.521 61 L N -0.456 120.807 121.223 0.067 0.000 2.043 61 L HA -0.239 4.103 4.340 0.003 0.000 0.212 61 L C 1.805 178.553 176.870 -0.205 0.000 1.075 61 L CA 1.941 56.748 54.840 -0.056 0.000 0.752 61 L CB -0.227 41.752 42.059 -0.135 0.000 0.891 61 L HN 0.475 nan 8.230 nan 0.000 0.432 62 D N -0.265 120.086 120.400 -0.081 0.000 2.144 62 D HA -0.183 4.459 4.640 0.003 0.000 0.199 62 D C 2.112 178.395 176.300 -0.029 0.000 0.984 62 D CA 1.400 55.396 54.000 -0.008 0.000 0.834 62 D CB 0.109 40.932 40.800 0.039 0.000 0.955 62 D HN 0.450 nan 8.370 nan 0.000 0.465 63 A N 0.694 123.448 122.820 -0.111 0.000 1.940 63 A HA -0.177 4.144 4.320 0.003 0.000 0.219 63 A C 2.013 179.413 177.584 -0.306 0.000 1.176 63 A CA 1.134 53.029 52.037 -0.236 0.000 0.631 63 A CB -0.996 17.788 19.000 -0.360 0.000 0.814 63 A HN 0.145 nan 8.150 nan 0.000 0.446 64 F N -0.754 119.119 119.950 -0.129 0.000 2.186 64 F HA -0.100 4.428 4.527 0.002 0.000 0.299 64 F C 2.346 178.136 175.800 -0.018 0.000 1.090 64 F CA 1.712 59.645 58.000 -0.112 0.000 1.307 64 F CB -0.690 38.209 39.000 -0.168 0.000 1.019 64 F HN 0.348 nan 8.300 nan 0.000 0.489 65 H N -0.601 118.561 119.070 0.153 0.000 2.353 65 H HA -0.155 4.402 4.556 0.002 0.000 0.300 65 H C 2.157 177.516 175.328 0.052 0.000 1.090 65 H CA 1.216 57.321 56.048 0.096 0.000 1.327 65 H CB -0.115 29.692 29.762 0.076 0.000 1.383 65 H HN 0.291 nan 8.280 nan 0.000 0.508 66 E N 0.749 121.033 120.200 0.138 0.000 2.130 66 E HA -0.174 4.177 4.350 0.003 0.000 0.196 66 E C 1.560 178.171 176.600 0.018 0.000 0.998 66 E CA 0.902 57.332 56.400 0.051 0.000 0.806 66 E CB 0.104 29.799 29.700 -0.008 0.000 0.738 66 E HN 0.452 nan 8.360 nan 0.000 0.459 67 R N 0.281 120.776 120.500 -0.008 0.000 2.356 67 R HA 0.092 4.434 4.340 0.003 0.000 0.234 67 R C 0.257 176.537 176.300 -0.032 0.000 0.929 67 R CA 0.012 56.069 56.100 -0.073 0.000 1.084 67 R CB -0.345 29.866 30.300 -0.149 0.000 1.105 67 R HN 0.234 nan 8.270 nan 0.000 0.515 68 N N 0.867 119.618 118.700 0.085 0.000 2.740 68 N HA -0.167 4.575 4.740 0.003 0.000 0.248 68 N C -0.855 174.797 175.510 0.237 0.000 1.062 68 N CA 0.364 53.518 53.050 0.173 0.000 0.704 68 N CB -0.348 38.263 38.487 0.206 0.000 0.968 68 N HN 0.111 nan 8.380 nan 0.000 0.547 69 V N 0.518 120.557 119.914 0.209 0.000 2.384 69 V HA 0.484 4.605 4.120 0.003 0.000 0.287 69 V C -0.064 176.115 176.094 0.143 0.000 1.020 69 V CA -0.668 61.757 62.300 0.209 0.000 0.850 69 V CB 1.762 33.720 31.823 0.224 0.000 0.987 69 V HN 0.275 nan 8.190 nan 0.000 0.436 70 E N 5.549 125.759 120.200 0.017 0.000 2.166 70 E HA 0.277 4.628 4.350 0.003 0.000 0.279 70 E C -0.526 175.970 176.600 -0.174 0.000 1.095 70 E CA -0.056 56.277 56.400 -0.112 0.000 0.888 70 E CB 0.850 30.288 29.700 -0.436 0.000 1.041 70 E HN 0.868 nan 8.360 nan 0.000 0.414 71 L N 6.696 127.795 121.223 -0.206 0.000 2.369 71 L HA 0.269 4.611 4.340 0.003 0.000 0.279 71 L C -1.006 175.787 176.870 -0.127 0.000 1.108 71 L CA -0.251 54.394 54.840 -0.326 0.000 0.852 71 L CB 0.161 41.806 42.059 -0.691 0.000 1.169 71 L HN 0.635 nan 8.230 nan 0.000 0.452 72 L N 5.176 126.332 121.223 -0.112 0.000 2.376 72 L HA 0.539 4.880 4.340 0.003 0.000 0.275 72 L C 0.353 176.987 176.870 -0.393 0.000 0.987 72 L CA -0.504 54.254 54.840 -0.136 0.000 0.828 72 L CB 1.840 43.790 42.059 -0.181 0.000 1.249 72 L HN 0.576 nan 8.230 nan 0.000 0.409 73 G N 0.974 109.490 108.800 -0.475 0.000 2.434 73 G HA2 0.575 4.537 3.960 0.003 0.000 0.330 73 G HA3 0.575 4.537 3.960 0.003 0.000 0.330 73 G C -1.404 173.037 174.900 -0.765 0.000 1.155 73 G CA -0.405 43.965 45.100 -1.217 0.000 0.917 73 G HN 0.663 nan 8.290 nan 0.000 0.493 74 C N 1.236 120.043 119.300 -0.822 0.000 2.871 74 C HA 0.803 5.265 4.460 0.003 0.000 0.378 74 C C -0.128 174.460 174.990 -0.671 0.000 1.052 74 C CA -0.140 58.466 59.018 -0.688 0.000 1.250 74 C CB 0.326 27.498 27.740 -0.946 0.000 1.689 74 C HN 1.258 nan 8.230 nan 0.000 0.506 75 S N 3.476 118.884 115.700 -0.487 0.000 2.697 75 S HA 0.636 5.108 4.470 0.003 0.000 0.289 75 S C 0.116 174.604 174.600 -0.186 0.000 1.149 75 S CA -0.402 57.526 58.200 -0.454 0.000 0.850 75 S CB 1.420 64.161 63.200 -0.764 0.000 1.151 75 S HN 1.051 nan 8.310 nan 0.000 0.491 76 V N 1.521 121.333 119.914 -0.169 0.000 3.380 76 V HA 0.057 4.179 4.120 0.003 0.000 0.268 76 V C 0.420 176.424 176.094 -0.149 0.000 1.168 76 V CA 0.945 63.172 62.300 -0.120 0.000 1.156 76 V CB -1.010 30.759 31.823 -0.089 0.000 0.785 76 V HN 0.735 nan 8.190 nan 0.000 0.487 77 D N 0.676 120.948 120.400 -0.212 0.000 2.361 77 D HA 0.125 4.767 4.640 0.003 0.000 0.239 77 D C 0.620 176.697 176.300 -0.373 0.000 1.200 77 D CA 0.429 54.257 54.000 -0.288 0.000 0.915 77 D CB 1.084 41.667 40.800 -0.362 0.000 1.170 77 D HN 0.416 nan 8.370 nan 0.000 0.444 78 S N -0.187 115.348 115.700 -0.276 0.000 2.624 78 S HA 0.062 4.534 4.470 0.003 0.000 0.263 78 S C 1.227 175.643 174.600 -0.307 0.000 1.287 78 S CA -0.583 57.488 58.200 -0.215 0.000 0.990 78 S CB 1.474 64.643 63.200 -0.053 0.000 0.950 78 S HN 0.530 nan 8.310 nan 0.000 0.561 79 K N 0.264 120.504 120.400 -0.266 0.000 2.097 79 K HA -0.199 4.122 4.320 0.003 0.000 0.206 79 K C 1.467 177.980 176.600 -0.144 0.000 1.049 79 K CA 1.653 57.781 56.287 -0.264 0.000 0.933 79 K CB -0.794 31.350 32.500 -0.592 0.000 0.717 79 K HN 0.737 nan 8.250 nan 0.000 0.442 80 Y N 2.465 122.719 120.300 -0.076 0.000 2.224 80 Y HA -0.139 4.413 4.550 0.003 0.000 0.289 80 Y C 2.795 178.772 175.900 0.127 0.000 1.146 80 Y CA 1.710 59.858 58.100 0.081 0.000 1.182 80 Y CB -0.525 37.945 38.460 0.017 0.000 0.983 80 Y HN 0.103 nan 8.280 nan 0.000 0.524 81 T N -1.275 113.388 114.554 0.182 0.000 2.777 81 T HA -0.171 4.181 4.350 0.003 0.000 0.266 81 T C 1.474 176.333 174.700 0.265 0.000 1.040 81 T CA 1.600 63.817 62.100 0.196 0.000 1.141 81 T CB -0.313 68.585 68.868 0.050 0.000 0.868 81 T HN 0.386 nan 8.240 nan 0.000 0.444 82 H N 0.564 119.749 119.070 0.191 0.000 2.387 82 H HA 0.032 4.589 4.556 0.003 0.000 0.299 82 H C 2.210 177.667 175.328 0.215 0.000 1.090 82 H CA 0.911 57.084 56.048 0.209 0.000 1.332 82 H CB -0.719 29.120 29.762 0.129 0.000 1.386 82 H HN 0.199 nan 8.280 nan 0.000 0.516 83 L N 0.710 122.140 121.223 0.345 0.000 2.056 83 L HA -0.034 4.308 4.340 0.003 0.000 0.207 83 L C 2.478 179.500 176.870 0.253 0.000 1.078 83 L CA 1.779 56.771 54.840 0.252 0.000 0.749 83 L CB -0.818 41.403 42.059 0.270 0.000 0.901 83 L HN 0.176 nan 8.230 nan 0.000 0.433 84 A N -1.290 121.734 122.820 0.340 0.000 1.902 84 A HA -0.263 4.059 4.320 0.003 0.000 0.217 84 A C 2.126 179.999 177.584 0.482 0.000 1.181 84 A CA 1.642 53.925 52.037 0.409 0.000 0.623 84 A CB -1.442 17.843 19.000 0.475 0.000 0.818 84 A HN 0.712 nan 8.150 nan 0.000 0.443 85 W N 1.072 122.417 121.300 0.076 0.000 2.338 85 W HA -0.154 4.508 4.660 0.002 0.000 0.304 85 W C 2.091 178.518 176.519 -0.152 0.000 1.212 85 W CA 1.828 58.938 57.345 -0.392 0.000 1.264 85 W CB -0.312 28.826 29.460 -0.537 0.000 1.142 85 W HN 0.338 nan 8.180 nan 0.000 0.512 86 K N -0.286 120.135 120.400 0.035 0.000 2.057 86 K HA -0.148 4.173 4.320 0.003 0.000 0.206 86 K C 1.828 178.414 176.600 -0.023 0.000 1.050 86 K CA 1.533 57.771 56.287 -0.081 0.000 0.935 86 K CB -0.379 32.091 32.500 -0.049 0.000 0.715 86 K HN 0.040 nan 8.250 nan 0.000 0.439 87 K N 0.745 121.185 120.400 0.068 0.000 2.555 87 K HA 0.010 4.331 4.320 0.003 0.000 0.193 87 K C -0.086 176.580 176.600 0.110 0.000 1.032 87 K CA 0.470 56.806 56.287 0.081 0.000 1.004 87 K CB 0.250 32.814 32.500 0.107 0.000 0.804 87 K HN 0.041 nan 8.250 nan 0.000 0.496 88 T N 3.162 117.798 114.554 0.136 0.000 2.744 88 T HA 0.230 4.581 4.350 0.003 0.000 0.291 88 T C -2.508 172.226 174.700 0.057 0.000 0.957 88 T CA -1.819 60.384 62.100 0.171 0.000 1.002 88 T CB 1.513 70.605 68.868 0.373 0.000 0.919 88 T HN -0.113 nan 8.240 nan 0.000 0.468 89 P HA 0.200 nan 4.420 nan 0.000 0.272 89 P C 0.821 178.127 177.300 0.009 0.000 1.230 89 P CA -0.443 62.664 63.100 0.012 0.000 0.788 89 P CB 0.574 32.289 31.700 0.025 0.000 0.949 90 L N 1.038 122.247 121.223 -0.023 0.000 2.131 90 L HA -0.206 4.135 4.340 0.003 0.000 0.210 90 L C 2.348 179.232 176.870 0.023 0.000 1.092 90 L CA 2.001 56.828 54.840 -0.022 0.000 0.759 90 L CB -1.209 40.826 42.059 -0.040 0.000 0.903 90 L HN 0.393 nan 8.230 nan 0.000 0.435 91 A N -0.394 122.442 122.820 0.027 0.000 1.972 91 A HA -0.125 4.197 4.320 0.003 0.000 0.219 91 A C 1.964 179.586 177.584 0.063 0.000 1.169 91 A CA 1.297 53.356 52.037 0.037 0.000 0.635 91 A CB -0.190 18.828 19.000 0.029 0.000 0.810 91 A HN 0.232 nan 8.150 nan 0.000 0.446 92 K N -0.888 119.562 120.400 0.084 0.000 2.500 92 K HA 0.229 4.551 4.320 0.003 0.000 0.206 92 K C 0.900 177.618 176.600 0.197 0.000 1.034 92 K CA 0.550 56.913 56.287 0.127 0.000 1.179 92 K CB -0.153 32.426 32.500 0.132 0.000 0.884 92 K HN 0.667 nan 8.250 nan 0.000 0.493 93 G N 1.112 110.019 108.800 0.178 0.000 2.155 93 G HA2 -0.269 3.692 3.960 0.003 0.000 0.257 93 G HA3 -0.269 3.692 3.960 0.003 0.000 0.257 93 G C 0.541 175.622 174.900 0.301 0.000 0.983 93 G CA 0.265 45.518 45.100 0.255 0.000 0.676 93 G HN 0.534 nan 8.290 nan 0.000 0.528 94 G N -0.450 108.436 108.800 0.144 0.000 2.535 94 G HA2 0.654 4.615 3.960 0.003 0.000 0.282 94 G HA3 0.654 4.615 3.960 0.003 0.000 0.282 94 G C 1.176 175.779 174.900 -0.494 0.000 1.350 94 G CA -0.202 44.831 45.100 -0.112 0.000 1.039 94 G HN 1.039 nan 8.290 nan 0.000 0.509 95 I N -2.873 117.179 120.570 -0.864 0.000 4.139 95 I HA 0.505 4.676 4.170 0.003 0.000 0.335 95 I C 1.058 176.923 176.117 -0.420 0.000 1.327 95 I CA 0.267 61.101 61.300 -0.776 0.000 1.112 95 I CB -0.190 37.097 38.000 -1.187 0.000 1.058 95 I HN 0.973 nan 8.210 nan 0.000 0.396 96 G N 2.506 111.125 108.800 -0.302 0.000 2.741 96 G HA2 -0.339 3.623 3.960 0.003 0.000 0.222 96 G HA3 -0.339 3.623 3.960 0.003 0.000 0.222 96 G C -0.393 174.411 174.900 -0.160 0.000 1.364 96 G CA 0.206 45.203 45.100 -0.172 0.000 0.866 96 G HN 0.436 nan 8.290 nan 0.000 0.555 97 N N 0.695 119.333 118.700 -0.104 0.000 2.843 97 N HA 0.358 5.099 4.740 0.003 0.000 0.284 97 N C 1.170 176.630 175.510 -0.084 0.000 1.274 97 N CA 0.338 53.338 53.050 -0.084 0.000 1.045 97 N CB -0.703 37.755 38.487 -0.049 0.000 1.370 97 N HN 0.812 nan 8.380 nan 0.000 0.525 98 I N -2.116 118.378 120.570 -0.127 0.000 3.055 98 I HA -0.095 4.076 4.170 0.003 0.000 0.308 98 I C 0.935 176.999 176.117 -0.089 0.000 1.224 98 I CA 0.335 61.564 61.300 -0.118 0.000 1.443 98 I CB 0.831 38.703 38.000 -0.214 0.000 1.318 98 I HN -0.023 nan 8.210 nan 0.000 0.577 99 K N 3.654 124.046 120.400 -0.013 0.000 2.284 99 K HA 0.039 4.360 4.320 0.003 0.000 0.198 99 K C 0.732 177.382 176.600 0.084 0.000 1.048 99 K CA 0.583 56.895 56.287 0.041 0.000 0.987 99 K CB -0.383 32.167 32.500 0.083 0.000 0.800 99 K HN 0.881 nan 8.250 nan 0.000 0.486 100 H N 0.688 119.768 119.070 0.018 0.000 2.603 100 H HA 0.167 4.724 4.556 0.003 0.000 0.370 100 H C -0.138 175.218 175.328 0.046 0.000 1.225 100 H CA 0.071 56.138 56.048 0.032 0.000 1.410 100 H CB 0.428 30.172 29.762 -0.029 0.000 1.495 100 H HN -0.121 nan 8.280 nan 0.000 0.602 101 T N 0.635 115.275 114.554 0.143 0.000 2.909 101 T HA 0.473 4.825 4.350 0.003 0.000 0.289 101 T C -0.113 174.547 174.700 -0.067 0.000 1.005 101 T CA -0.949 61.198 62.100 0.078 0.000 1.084 101 T CB 0.257 69.316 68.868 0.319 0.000 0.975 101 T HN 0.486 nan 8.240 nan 0.000 0.509 102 L N 3.928 125.049 121.223 -0.171 0.000 2.333 102 L HA 0.503 4.845 4.340 0.003 0.000 0.280 102 L C -0.245 176.486 176.870 -0.231 0.000 1.004 102 L CA -1.028 53.639 54.840 -0.289 0.000 0.820 102 L CB 1.700 43.476 42.059 -0.471 0.000 1.247 102 L HN 0.581 nan 8.230 nan 0.000 0.416 103 L N 1.823 122.900 121.223 -0.244 0.000 2.379 103 L HA 0.393 4.735 4.340 0.003 0.000 0.269 103 L C 0.477 177.339 176.870 -0.014 0.000 1.084 103 L CA -0.225 54.521 54.840 -0.156 0.000 0.802 103 L CB 1.651 43.553 42.059 -0.261 0.000 1.175 103 L HN 0.527 nan 8.230 nan 0.000 0.448 104 S N 0.367 116.065 115.700 -0.004 0.000 2.448 104 S HA 0.143 4.614 4.470 0.003 0.000 0.320 104 S C -0.230 174.325 174.600 -0.075 0.000 1.071 104 S CA -0.685 57.506 58.200 -0.015 0.000 1.113 104 S CB 0.516 63.665 63.200 -0.085 0.000 0.972 104 S HN 0.602 nan 8.310 nan 0.000 0.465 105 D N 5.032 125.381 120.400 -0.085 0.000 3.134 105 D HA 0.132 4.774 4.640 0.003 0.000 0.248 105 D C 1.224 177.486 176.300 -0.065 0.000 1.273 105 D CA -0.383 53.574 54.000 -0.072 0.000 0.904 105 D CB -0.315 40.453 40.800 -0.053 0.000 1.089 105 D HN 0.536 nan 8.370 nan 0.000 0.478 106 I N 0.647 121.173 120.570 -0.073 0.000 2.248 106 I HA -0.242 3.929 4.170 0.003 0.000 0.248 106 I C 2.111 178.200 176.117 -0.046 0.000 1.107 106 I CA 1.792 63.050 61.300 -0.069 0.000 1.373 106 I CB -0.465 37.492 38.000 -0.072 0.000 1.055 106 I HN 0.313 nan 8.210 nan 0.000 0.418 107 T N -3.440 111.097 114.554 -0.029 0.000 3.129 107 T HA 0.077 4.429 4.350 0.003 0.000 0.251 107 T C 1.184 175.877 174.700 -0.012 0.000 1.117 107 T CA 0.406 62.496 62.100 -0.015 0.000 1.034 107 T CB -0.212 68.657 68.868 0.000 0.000 0.968 107 T HN 0.473 nan 8.240 nan 0.000 0.526 108 K N -0.180 120.210 120.400 -0.017 0.000 3.547 108 K HA -0.241 4.080 4.320 0.003 0.000 0.309 108 K C 1.471 178.075 176.600 0.007 0.000 1.324 108 K CA 0.845 57.124 56.287 -0.012 0.000 0.988 108 K CB -2.200 30.288 32.500 -0.021 0.000 1.261 108 K HN 0.428 nan 8.250 nan 0.000 0.444 109 S N 0.735 116.447 115.700 0.020 0.000 2.383 109 S HA -0.096 4.375 4.470 0.003 0.000 0.229 109 S C 1.701 176.345 174.600 0.074 0.000 1.030 109 S CA 1.630 59.856 58.200 0.043 0.000 1.002 109 S CB -0.023 63.209 63.200 0.053 0.000 0.829 109 S HN 0.385 nan 8.310 nan 0.000 0.467 110 I N 0.792 121.412 120.570 0.083 0.000 2.277 110 I HA -0.079 4.093 4.170 0.003 0.000 0.243 110 I C 2.632 178.854 176.117 0.175 0.000 1.094 110 I CA 1.019 62.411 61.300 0.154 0.000 1.393 110 I CB -0.505 37.518 38.000 0.039 0.000 1.078 110 I HN 0.232 nan 8.210 nan 0.000 0.417 111 S N 0.875 116.615 115.700 0.066 0.000 2.374 111 S HA -0.211 4.260 4.470 0.003 0.000 0.227 111 S C 1.943 176.499 174.600 -0.074 0.000 1.037 111 S CA 1.387 59.507 58.200 -0.133 0.000 1.024 111 S CB -0.272 62.858 63.200 -0.116 0.000 0.861 111 S HN 0.370 nan 8.310 nan 0.000 0.456 112 K N 0.900 121.296 120.400 -0.007 0.000 2.002 112 K HA -0.105 4.217 4.320 0.003 0.000 0.209 112 K C 1.719 178.327 176.600 0.014 0.000 1.048 112 K CA 1.512 57.800 56.287 0.001 0.000 0.930 112 K CB -0.356 32.148 32.500 0.007 0.000 0.714 112 K HN 0.225 nan 8.250 nan 0.000 0.438 113 D N 0.047 120.466 120.400 0.031 0.000 2.182 113 D HA -0.153 4.488 4.640 0.003 0.000 0.201 113 D C 1.477 177.664 176.300 -0.187 0.000 0.986 113 D CA 1.312 55.286 54.000 -0.043 0.000 0.847 113 D CB -0.175 40.611 40.800 -0.022 0.000 0.942 113 D HN 0.250 nan 8.370 nan 0.000 0.467 114 Y N 0.193 120.422 120.300 -0.117 0.000 2.490 114 Y HA 0.115 4.667 4.550 0.003 0.000 0.281 114 Y C 0.694 176.626 175.900 0.055 0.000 1.174 114 Y CA 0.018 58.035 58.100 -0.139 0.000 1.295 114 Y CB 0.075 38.407 38.460 -0.214 0.000 1.062 114 Y HN -0.106 nan 8.280 nan 0.000 0.522 115 N N 0.025 118.783 118.700 0.097 0.000 2.776 115 N HA -0.153 4.588 4.740 0.003 0.000 0.249 115 N C 0.228 175.734 175.510 -0.007 0.000 1.111 115 N CA 1.006 54.096 53.050 0.068 0.000 0.711 115 N CB -1.206 37.360 38.487 0.132 0.000 1.065 115 N HN 0.342 nan 8.380 nan 0.000 0.556 116 V N -2.830 117.011 119.914 -0.122 0.000 3.346 116 V HA 0.364 4.486 4.120 0.003 0.000 0.309 116 V C 0.876 176.900 176.094 -0.116 0.000 1.457 116 V CA -0.188 62.003 62.300 -0.181 0.000 1.069 116 V CB 0.649 32.203 31.823 -0.448 0.000 0.944 116 V HN 0.175 nan 8.190 nan 0.000 0.449 117 L N 2.231 123.414 121.223 -0.067 0.000 2.361 117 L HA 0.409 4.751 4.340 0.003 0.000 0.278 117 L C -0.608 176.307 176.870 0.075 0.000 1.113 117 L CA -0.219 54.614 54.840 -0.011 0.000 0.849 117 L CB 1.118 43.160 42.059 -0.028 0.000 1.155 117 L HN 0.469 nan 8.230 nan 0.000 0.452 118 F N 5.251 125.166 119.950 -0.057 0.000 2.385 118 F HA 0.208 4.737 4.527 0.002 0.000 0.360 118 F C 0.613 176.393 175.800 -0.033 0.000 1.122 118 F CA -0.348 57.629 58.000 -0.038 0.000 1.090 118 F CB 0.338 39.319 39.000 -0.031 0.000 1.150 118 F HN 0.589 nan 8.300 nan 0.000 0.472 119 D N 4.430 124.497 120.400 -0.555 0.000 2.907 119 D HA -0.254 4.388 4.640 0.003 0.000 0.226 119 D C 0.099 176.279 176.300 -0.201 0.000 1.141 119 D CA 1.591 55.320 54.000 -0.450 0.000 0.779 119 D CB -1.316 39.172 40.800 -0.521 0.000 1.095 119 D HN 0.923 nan 8.370 nan 0.000 0.430 120 D N -2.359 117.960 120.400 -0.134 0.000 2.845 120 D HA -0.250 4.392 4.640 0.003 0.000 0.229 120 D C 0.867 177.132 176.300 -0.058 0.000 1.170 120 D CA 1.500 55.454 54.000 -0.078 0.000 0.717 120 D CB -1.237 39.520 40.800 -0.071 0.000 1.073 120 D HN 0.390 nan 8.370 nan 0.000 0.424 121 S N -1.590 114.083 115.700 -0.046 0.000 2.942 121 S HA 0.401 4.873 4.470 0.003 0.000 0.220 121 S C 0.707 175.307 174.600 0.000 0.000 0.945 121 S CA 0.270 58.459 58.200 -0.018 0.000 0.851 121 S CB 0.842 64.041 63.200 -0.001 0.000 0.820 121 S HN 0.413 nan 8.310 nan 0.000 0.624 122 V N 0.931 120.873 119.914 0.046 0.000 3.102 122 V HA 0.877 4.998 4.120 0.003 0.000 0.312 122 V C -0.313 175.810 176.094 0.048 0.000 1.135 122 V CA -0.935 61.382 62.300 0.029 0.000 1.022 122 V CB 1.697 33.539 31.823 0.031 0.000 1.056 122 V HN 0.463 nan 8.190 nan 0.000 0.436 123 S N 2.381 118.080 115.700 -0.002 0.000 2.632 123 S HA 0.717 5.188 4.470 0.003 0.000 0.267 123 S C -0.068 174.532 174.600 0.000 0.000 1.276 123 S CA -0.696 57.490 58.200 -0.022 0.000 0.998 123 S CB 0.880 64.052 63.200 -0.046 0.000 0.953 123 S HN 0.808 nan 8.310 nan 0.000 0.547 124 L N 0.460 121.667 121.223 -0.027 0.000 2.488 124 L HA 0.464 4.806 4.340 0.003 0.000 0.249 124 L C 0.912 177.796 176.870 0.024 0.000 1.151 124 L CA -0.964 53.858 54.840 -0.030 0.000 0.806 124 L CB 0.363 42.391 42.059 -0.051 0.000 1.261 124 L HN 0.633 nan 8.230 nan 0.000 0.484 125 R N 0.798 121.325 120.500 0.046 0.000 2.248 125 R HA 0.604 4.946 4.340 0.003 0.000 0.328 125 R C -0.790 175.563 176.300 0.089 0.000 1.067 125 R CA -0.179 55.976 56.100 0.093 0.000 0.924 125 R CB 0.769 31.148 30.300 0.131 0.000 1.013 125 R HN 0.647 nan 8.270 nan 0.000 0.454 126 A N 3.485 126.318 122.820 0.022 0.000 2.549 126 A HA 0.714 5.036 4.320 0.003 0.000 0.297 126 A C -1.528 175.999 177.584 -0.095 0.000 1.061 126 A CA -0.690 51.404 52.037 0.095 0.000 0.690 126 A CB 1.149 20.218 19.000 0.115 0.000 1.287 126 A HN 0.536 nan 8.150 nan 0.000 0.402 127 F N 0.663 120.782 119.950 0.281 0.000 2.529 127 F HA 0.624 5.152 4.527 0.002 0.000 0.320 127 F C -0.234 175.741 175.800 0.290 0.000 1.118 127 F CA -0.673 57.498 58.000 0.284 0.000 0.915 127 F CB 2.675 41.825 39.000 0.249 0.000 1.161 127 F HN 0.310 nan 8.300 nan 0.000 0.445 128 V N 4.495 124.666 119.914 0.428 0.000 2.482 128 V HA 0.393 4.515 4.120 0.003 0.000 0.295 128 V C -1.060 175.245 176.094 0.352 0.000 1.026 128 V CA -0.665 61.872 62.300 0.396 0.000 0.856 128 V CB 1.925 33.980 31.823 0.387 0.000 1.001 128 V HN 0.550 nan 8.190 nan 0.000 0.424 129 L N 6.763 128.214 121.223 0.380 0.000 2.272 129 L HA 0.652 4.993 4.340 0.003 0.000 0.289 129 L C -0.540 176.510 176.870 0.299 0.000 1.032 129 L CA 0.246 55.275 54.840 0.315 0.000 0.810 129 L CB 0.941 43.172 42.059 0.286 0.000 1.205 129 L HN 0.549 nan 8.230 nan 0.000 0.422 130 I N 4.689 125.420 120.570 0.267 0.000 2.362 130 I HA 0.308 4.480 4.170 0.003 0.000 0.289 130 I C -0.263 175.970 176.117 0.193 0.000 0.994 130 I CA -0.876 60.563 61.300 0.231 0.000 1.158 130 I CB 1.440 39.572 38.000 0.219 0.000 1.315 130 I HN 0.642 nan 8.210 nan 0.000 0.451 131 D N 6.213 126.692 120.400 0.132 0.000 2.398 131 D HA 0.058 4.700 4.640 0.003 0.000 0.264 131 D C 0.867 177.008 176.300 -0.264 0.000 1.263 131 D CA -0.407 53.554 54.000 -0.064 0.000 1.037 131 D CB 0.515 41.325 40.800 0.017 0.000 1.101 131 D HN 0.615 nan 8.370 nan 0.000 0.551 132 M N -2.029 117.251 119.600 -0.533 0.000 2.495 132 M HA 0.263 4.744 4.480 0.003 0.000 0.237 132 M C -0.139 176.076 176.300 -0.140 0.000 1.131 132 M CA 0.058 55.162 55.300 -0.328 0.000 1.032 132 M CB -0.318 32.044 32.600 -0.396 0.000 1.513 132 M HN 0.016 nan 8.290 nan 0.000 0.488 133 N N 1.668 120.310 118.700 -0.096 0.000 2.336 133 N HA 0.209 4.950 4.740 0.003 0.000 0.189 133 N C 1.064 176.578 175.510 0.006 0.000 1.113 133 N CA 0.946 53.978 53.050 -0.030 0.000 0.858 133 N CB 0.503 38.983 38.487 -0.012 0.000 0.970 133 N HN 0.688 nan 8.380 nan 0.000 0.471 134 G N 0.221 109.029 108.800 0.014 0.000 2.143 134 G HA2 -0.281 3.681 3.960 0.003 0.000 0.248 134 G HA3 -0.281 3.681 3.960 0.003 0.000 0.248 134 G C -0.177 174.779 174.900 0.093 0.000 0.991 134 G CA -0.143 44.996 45.100 0.066 0.000 0.689 134 G HN 0.218 nan 8.290 nan 0.000 0.522 135 I N 0.603 121.224 120.570 0.086 0.000 2.396 135 I HA 0.394 4.566 4.170 0.003 0.000 0.292 135 I C 0.934 177.147 176.117 0.161 0.000 0.999 135 I CA -0.653 60.716 61.300 0.114 0.000 1.310 135 I CB 1.786 39.839 38.000 0.089 0.000 1.404 135 I HN -0.046 nan 8.210 nan 0.000 0.496 136 V N 7.167 127.206 119.914 0.209 0.000 2.470 136 V HA 0.104 4.226 4.120 0.003 0.000 0.276 136 V C 0.879 177.100 176.094 0.212 0.000 1.040 136 V CA -0.194 62.267 62.300 0.268 0.000 1.008 136 V CB 0.844 32.903 31.823 0.394 0.000 0.990 136 V HN 0.715 nan 8.190 nan 0.000 0.477 137 Q N 2.441 122.375 119.800 0.223 0.000 2.350 137 Q HA 0.190 4.531 4.340 0.003 0.000 0.225 137 Q C 0.374 176.513 176.000 0.232 0.000 0.878 137 Q CA 0.446 56.362 55.803 0.189 0.000 0.935 137 Q CB 0.691 29.538 28.738 0.182 0.000 1.099 137 Q HN 0.861 nan 8.270 nan 0.000 0.527 138 H N -0.586 118.570 119.070 0.143 0.000 3.099 138 H HA 0.369 4.926 4.556 0.002 0.000 0.342 138 H C -2.004 173.430 175.328 0.177 0.000 1.054 138 H CA -0.638 55.486 56.048 0.126 0.000 1.328 138 H CB 1.275 31.103 29.762 0.111 0.000 1.876 138 H HN 0.050 nan 8.280 nan 0.000 0.495 139 L N 6.123 127.140 121.223 -0.342 0.000 2.381 139 L HA 0.553 4.895 4.340 0.003 0.000 0.274 139 L C -1.819 174.900 176.870 -0.251 0.000 0.988 139 L CA -0.550 54.208 54.840 -0.136 0.000 0.824 139 L CB 1.541 43.589 42.059 -0.019 0.000 1.263 139 L HN 0.608 nan 8.230 nan 0.000 0.410 140 L N 5.636 126.864 121.223 0.008 0.000 2.381 140 L HA 0.812 5.153 4.340 0.003 0.000 0.274 140 L C -1.486 175.499 176.870 0.190 0.000 0.988 140 L CA -0.519 54.380 54.840 0.100 0.000 0.824 140 L CB 2.015 44.208 42.059 0.224 0.000 1.263 140 L HN 0.463 nan 8.230 nan 0.000 0.410 141 V N 4.097 124.081 119.914 0.115 0.000 2.482 141 V HA 0.532 4.653 4.120 0.003 0.000 0.295 141 V C -0.674 175.468 176.094 0.080 0.000 1.026 141 V CA -0.797 61.562 62.300 0.098 0.000 0.856 141 V CB 1.611 33.463 31.823 0.048 0.000 1.001 141 V HN 0.685 nan 8.190 nan 0.000 0.424 142 N N 2.802 121.558 118.700 0.093 0.000 2.361 142 N HA 0.299 5.041 4.740 0.003 0.000 0.302 142 N C 0.692 176.204 175.510 0.003 0.000 1.074 142 N CA -0.514 52.572 53.050 0.060 0.000 0.850 142 N CB 2.107 40.654 38.487 0.100 0.000 1.228 142 N HN 0.696 nan 8.380 nan 0.000 0.491 143 N N 1.413 120.092 118.700 -0.035 0.000 2.376 143 N HA 0.110 4.852 4.740 0.003 0.000 0.177 143 N C -0.251 175.193 175.510 -0.109 0.000 1.024 143 N CA 0.912 53.892 53.050 -0.117 0.000 0.893 143 N CB 0.317 38.724 38.487 -0.134 0.000 0.980 143 N HN 0.471 nan 8.380 nan 0.000 0.439 144 L N -0.918 120.281 121.223 -0.041 0.000 2.304 144 L HA 0.550 4.892 4.340 0.003 0.000 0.268 144 L C 0.912 177.792 176.870 0.016 0.000 1.010 144 L CA -1.076 53.750 54.840 -0.023 0.000 0.813 144 L CB 1.059 43.112 42.059 -0.009 0.000 1.315 144 L HN -0.163 nan 8.230 nan 0.000 0.445 145 A N 1.729 124.565 122.820 0.026 0.000 2.119 145 A HA -0.037 4.285 4.320 0.003 0.000 0.199 145 A C 0.639 178.257 177.584 0.057 0.000 1.406 145 A CA 0.409 52.477 52.037 0.052 0.000 1.102 145 A CB -1.604 17.428 19.000 0.053 0.000 0.723 145 A HN 0.419 nan 8.150 nan 0.000 0.549 146 I N -2.768 117.836 120.570 0.056 0.000 2.395 146 I HA 0.659 4.830 4.170 0.003 0.000 0.289 146 I C 0.165 176.342 176.117 0.100 0.000 1.023 146 I CA -0.057 61.281 61.300 0.063 0.000 1.350 146 I CB 0.890 38.918 38.000 0.047 0.000 1.409 146 I HN 0.072 nan 8.210 nan 0.000 0.507 147 G N 6.174 115.029 108.800 0.092 0.000 2.732 147 G HA2 0.329 4.291 3.960 0.003 0.000 0.295 147 G HA3 0.329 4.291 3.960 0.003 0.000 0.295 147 G C -0.453 174.481 174.900 0.057 0.000 1.456 147 G CA -0.913 44.265 45.100 0.131 0.000 1.050 147 G HN 0.639 nan 8.290 nan 0.000 0.525 148 R N 1.250 121.753 120.500 0.006 0.000 2.500 148 R HA -0.017 4.324 4.340 0.003 0.000 0.281 148 R C 1.309 177.544 176.300 -0.108 0.000 0.953 148 R CA 0.500 56.517 56.100 -0.139 0.000 1.108 148 R CB 0.461 30.492 30.300 -0.449 0.000 0.901 148 R HN 0.772 nan 8.270 nan 0.000 0.410 149 S N 1.133 116.777 115.700 -0.093 0.000 2.573 149 S HA -0.027 4.444 4.470 0.003 0.000 0.277 149 S C 1.323 175.857 174.600 -0.109 0.000 1.346 149 S CA -0.548 57.604 58.200 -0.080 0.000 1.034 149 S CB 1.405 64.564 63.200 -0.067 0.000 0.879 149 S HN 0.474 nan 8.310 nan 0.000 0.528 150 V N 1.502 121.367 119.914 -0.082 0.000 2.548 150 V HA -0.101 4.020 4.120 0.003 0.000 0.249 150 V C 1.867 177.895 176.094 -0.111 0.000 1.055 150 V CA 2.218 64.472 62.300 -0.075 0.000 1.065 150 V CB -0.986 30.817 31.823 -0.033 0.000 0.681 150 V HN 0.964 nan 8.190 nan 0.000 0.462 151 D N 0.096 120.434 120.400 -0.103 0.000 2.133 151 D HA -0.206 4.436 4.640 0.003 0.000 0.195 151 D C 2.157 178.386 176.300 -0.118 0.000 0.997 151 D CA 1.820 55.755 54.000 -0.109 0.000 0.840 151 D CB -0.122 40.628 40.800 -0.084 0.000 0.947 151 D HN 0.625 nan 8.370 nan 0.000 0.452 152 E N 0.063 120.193 120.200 -0.117 0.000 2.051 152 E HA -0.139 4.212 4.350 0.003 0.000 0.192 152 E C 2.335 178.841 176.600 -0.156 0.000 0.991 152 E CA 0.751 57.077 56.400 -0.124 0.000 0.799 152 E CB -0.156 29.472 29.700 -0.120 0.000 0.748 152 E HN 0.439 nan 8.360 nan 0.000 0.449 153 I N -0.314 120.147 120.570 -0.182 0.000 2.315 153 I HA -0.224 3.948 4.170 0.003 0.000 0.248 153 I C 1.834 177.856 176.117 -0.158 0.000 1.117 153 I CA 1.024 62.213 61.300 -0.184 0.000 1.404 153 I CB 0.036 37.929 38.000 -0.178 0.000 1.071 153 I HN 0.025 nan 8.210 nan 0.000 0.419 154 L N 1.304 122.412 121.223 -0.192 0.000 2.017 154 L HA -0.133 4.209 4.340 0.003 0.000 0.208 154 L C 2.786 179.552 176.870 -0.173 0.000 1.073 154 L CA 1.762 56.454 54.840 -0.248 0.000 0.745 154 L CB -1.336 40.548 42.059 -0.291 0.000 0.894 154 L HN 0.281 nan 8.230 nan 0.000 0.432 155 R N -0.772 119.643 120.500 -0.141 0.000 2.096 155 R HA -0.183 4.159 4.340 0.003 0.000 0.240 155 R C 2.304 178.545 176.300 -0.098 0.000 1.139 155 R CA 1.629 57.666 56.100 -0.106 0.000 0.952 155 R CB -0.472 29.773 30.300 -0.092 0.000 0.854 155 R HN 0.289 nan 8.270 nan 0.000 0.436 156 I N 0.330 120.821 120.570 -0.132 0.000 2.286 156 I HA -0.276 3.895 4.170 0.003 0.000 0.248 156 I C 2.086 178.123 176.117 -0.133 0.000 1.115 156 I CA 1.244 62.448 61.300 -0.160 0.000 1.392 156 I CB -0.080 37.740 38.000 -0.300 0.000 1.065 156 I HN 0.154 nan 8.210 nan 0.000 0.418 157 I N 0.275 120.768 120.570 -0.127 0.000 2.202 157 I HA -0.298 3.874 4.170 0.003 0.000 0.242 157 I C 2.083 178.150 176.117 -0.082 0.000 1.091 157 I CA 1.275 62.510 61.300 -0.108 0.000 1.368 157 I CB -0.471 37.456 38.000 -0.122 0.000 1.058 157 I HN 0.209 nan 8.210 nan 0.000 0.410 158 D N 1.178 121.547 120.400 -0.051 0.000 2.106 158 D HA -0.222 4.420 4.640 0.003 0.000 0.191 158 D C 2.254 178.667 176.300 0.187 0.000 0.997 158 D CA 1.857 55.898 54.000 0.069 0.000 0.834 158 D CB -0.291 40.535 40.800 0.043 0.000 0.956 158 D HN 0.382 nan 8.370 nan 0.000 0.448 159 A N 0.605 123.474 122.820 0.081 0.000 1.902 159 A HA -0.136 4.186 4.320 0.003 0.000 0.217 159 A C 2.441 180.117 177.584 0.153 0.000 1.181 159 A CA 0.949 53.050 52.037 0.107 0.000 0.623 159 A CB -0.697 18.326 19.000 0.038 0.000 0.818 159 A HN 0.205 nan 8.150 nan 0.000 0.443 160 I N -0.640 119.979 120.570 0.082 0.000 2.252 160 I HA -0.301 3.870 4.170 0.003 0.000 0.245 160 I C 2.783 178.980 176.117 0.134 0.000 1.102 160 I CA 1.498 62.857 61.300 0.097 0.000 1.385 160 I CB -0.391 37.642 38.000 0.055 0.000 1.064 160 I HN 0.439 nan 8.210 nan 0.000 0.414 161 Q N -0.366 119.464 119.800 0.050 0.000 2.119 161 Q HA -0.216 4.126 4.340 0.003 0.000 0.201 161 Q C 2.112 178.097 176.000 -0.025 0.000 0.972 161 Q CA 1.466 57.254 55.803 -0.026 0.000 0.847 161 Q CB -0.168 28.438 28.738 -0.219 0.000 0.903 161 Q HN 0.605 nan 8.270 nan 0.000 0.433 162 H N -1.173 117.963 119.070 0.110 0.000 2.357 162 H HA -0.117 4.440 4.556 0.002 0.000 0.301 162 H C 1.879 177.337 175.328 0.217 0.000 1.082 162 H CA 1.714 57.884 56.048 0.204 0.000 1.342 162 H CB -0.087 29.792 29.762 0.196 0.000 1.389 162 H HN 0.350 nan 8.280 nan 0.000 0.511 163 H N 0.388 119.584 119.070 0.211 0.000 2.353 163 H HA -0.138 4.420 4.556 0.002 0.000 0.300 163 H C 2.168 177.542 175.328 0.077 0.000 1.090 163 H CA 1.632 57.765 56.048 0.142 0.000 1.327 163 H CB 0.200 30.026 29.762 0.107 0.000 1.383 163 H HN 0.347 nan 8.280 nan 0.000 0.508 164 E N -0.170 120.176 120.200 0.242 0.000 2.169 164 E HA -0.227 4.124 4.350 0.003 0.000 0.202 164 E C 1.758 178.340 176.600 -0.030 0.000 1.016 164 E CA 1.764 58.242 56.400 0.129 0.000 0.817 164 E CB 0.199 29.971 29.700 0.120 0.000 0.736 164 E HN 0.421 nan 8.360 nan 0.000 0.462 165 K N -1.075 119.220 120.400 -0.176 0.000 2.168 165 K HA -0.021 4.301 4.320 0.003 0.000 0.201 165 K C 1.474 177.771 176.600 -0.506 0.000 1.049 165 K CA 0.978 56.980 56.287 -0.476 0.000 0.974 165 K CB 0.101 31.994 32.500 -1.012 0.000 0.792 165 K HN 0.305 nan 8.250 nan 0.000 0.463 166 Y N 0.421 120.693 120.300 -0.046 0.000 2.467 166 Y HA 0.194 4.745 4.550 0.002 0.000 0.250 166 Y C 1.275 177.073 175.900 -0.170 0.000 1.155 166 Y CA -0.026 58.032 58.100 -0.069 0.000 1.249 166 Y CB 0.695 39.143 38.460 -0.020 0.000 1.146 166 Y HN 0.215 nan 8.280 nan 0.000 0.524 167 G N 0.936 109.590 108.800 -0.243 0.000 2.601 167 G HA2 -0.276 3.685 3.960 0.003 0.000 0.261 167 G HA3 -0.276 3.685 3.960 0.003 0.000 0.261 167 G C -0.836 173.676 174.900 -0.647 0.000 1.289 167 G CA -0.297 44.472 45.100 -0.551 0.000 0.920 167 G HN 0.219 nan 8.290 nan 0.000 0.571 168 D N 0.034 120.237 120.400 -0.329 0.000 2.455 168 D HA 0.356 4.998 4.640 0.003 0.000 0.241 168 D C 0.359 176.635 176.300 -0.040 0.000 1.138 168 D CA 0.319 54.290 54.000 -0.048 0.000 0.877 168 D CB 1.419 42.240 40.800 0.035 0.000 1.187 168 D HN 0.446 nan 8.370 nan 0.000 0.451 169 V N 2.548 122.461 119.914 -0.002 0.000 2.350 169 V HA 0.063 4.185 4.120 0.003 0.000 0.285 169 V C 0.231 176.304 176.094 -0.035 0.000 1.014 169 V CA -0.970 61.320 62.300 -0.017 0.000 0.831 169 V CB 1.825 33.642 31.823 -0.010 0.000 1.000 169 V HN 0.736 nan 8.190 nan 0.000 0.433 170 C N 9.612 128.877 119.300 -0.058 0.000 2.520 170 C HA 0.411 4.872 4.460 0.003 0.000 0.369 170 C C -1.236 173.752 174.990 -0.003 0.000 1.244 170 C CA -1.390 57.563 59.018 -0.108 0.000 1.677 170 C CB -0.464 27.190 27.740 -0.142 0.000 2.324 170 C HN 0.789 nan 8.230 nan 0.000 0.557 171 P HA 0.228 nan 4.420 nan 0.000 0.268 171 P C -0.206 177.220 177.300 0.210 0.000 1.204 171 P CA 0.200 63.361 63.100 0.103 0.000 0.768 171 P CB 0.558 32.320 31.700 0.104 0.000 0.842 172 A N 3.369 126.266 122.820 0.127 0.000 2.565 172 A HA -0.008 4.313 4.320 0.003 0.000 0.237 172 A C 0.921 178.572 177.584 0.112 0.000 1.053 172 A CA 0.581 52.684 52.037 0.111 0.000 0.755 172 A CB -1.249 17.778 19.000 0.046 0.000 0.980 172 A HN 0.756 nan 8.150 nan 0.000 0.506 173 N N -0.189 118.547 118.700 0.059 0.000 2.863 173 N HA -0.254 4.488 4.740 0.003 0.000 0.245 173 N C 0.703 176.175 175.510 -0.064 0.000 1.001 173 N CA 1.311 54.334 53.050 -0.044 0.000 0.901 173 N CB -1.560 36.912 38.487 -0.025 0.000 1.124 173 N HN 0.981 nan 8.380 nan 0.000 0.582 174 W N 0.772 122.069 121.300 -0.005 0.000 2.303 174 W HA -0.289 4.373 4.660 0.003 0.000 0.287 174 W C 1.153 177.671 176.519 -0.001 0.000 1.213 174 W CA 1.576 58.919 57.345 -0.002 0.000 1.203 174 W CB -0.870 28.590 29.460 0.001 0.000 1.136 174 W HN 0.285 nan 8.180 nan 0.000 0.547 175 Q N 1.616 120.882 119.800 -0.890 0.000 2.226 175 Q HA -0.116 4.225 4.340 0.003 0.000 0.204 175 Q C 2.751 178.576 176.000 -0.291 0.000 0.975 175 Q CA 3.515 58.860 55.803 -0.763 0.000 0.866 175 Q CB -0.558 27.707 28.738 -0.788 0.000 0.915 175 Q HN 0.516 nan 8.270 nan 0.000 0.440 176 K N 0.173 120.459 120.400 -0.190 0.000 2.076 176 K HA 0.322 4.643 4.320 0.003 0.000 0.204 176 K C 0.963 177.544 176.600 -0.032 0.000 1.051 176 K CA 1.354 57.585 56.287 -0.093 0.000 0.949 176 K CB -0.463 31.993 32.500 -0.073 0.000 0.726 176 K HN 0.436 nan 8.250 nan 0.000 0.443 177 G N 0.000 108.807 108.800 0.012 0.000 5.446 177 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 177 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 177 G CA 0.000 45.126 45.100 0.044 0.000 0.502 177 G HN 0.000 nan 8.290 nan 0.000 0.925