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 2x2o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLVAYDSMTG NVKRFIHKLN MPAVQIDEDL VIDEDFILIT YTTGFGNVPE DATA SEQUENCE RVLDFLERNN EKLKGVSASG NRNWGDMFGA SADKISTKYE VPIVSKFELS DATA SEQUENCE GTNNDVEYFK ERVREIA 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 0.000 176.362 176.300 0.103 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 L N 4.731 126.032 121.223 0.130 0.000 2.367 2 L HA 0.729 4.735 4.340 -0.555 0.000 0.275 2 L C -1.281 175.730 176.870 0.236 0.000 1.129 2 L CA 0.066 55.000 54.840 0.158 0.000 0.839 2 L CB 1.076 43.224 42.059 0.149 0.000 1.133 2 L HN 0.590 nan 8.230 nan 0.000 0.453 3 V N 5.790 125.835 119.914 0.218 0.000 2.370 3 V HA 0.723 4.510 4.120 -0.555 0.000 0.283 3 V C 0.352 176.593 176.094 0.245 0.000 1.023 3 V CA -0.412 62.055 62.300 0.279 0.000 0.857 3 V CB 0.912 32.884 31.823 0.249 0.000 0.985 3 V HN 0.988 nan 8.190 nan 0.000 0.443 4 A N 5.582 128.562 122.820 0.267 0.000 2.312 4 A HA 0.933 4.920 4.320 -0.555 0.000 0.326 4 A C -0.910 176.767 177.584 0.154 0.000 1.172 4 A CA -0.420 51.659 52.037 0.070 0.000 0.821 4 A CB 0.870 19.767 19.000 -0.172 0.000 1.166 4 A HN 1.144 nan 8.150 nan 0.000 0.493 5 Y N -0.529 119.714 120.300 -0.096 0.000 2.625 5 Y HA 0.823 5.036 4.550 -0.562 0.000 0.338 5 Y C -1.316 174.545 175.900 -0.065 0.000 1.123 5 Y CA -1.469 56.613 58.100 -0.029 0.000 1.046 5 Y CB 1.335 39.816 38.460 0.035 0.000 1.299 5 Y HN 0.527 nan 8.280 nan 0.000 0.464 6 D N 0.153 120.615 120.400 0.103 0.000 2.645 6 D HA 0.617 4.924 4.640 -0.555 0.000 0.228 6 D C -1.694 174.846 176.300 0.398 0.000 1.148 6 D CA -0.232 53.820 54.000 0.085 0.000 0.860 6 D CB 2.579 43.401 40.800 0.037 0.000 1.548 6 D HN 0.694 nan 8.370 nan 0.000 0.460 7 S N 1.962 117.845 115.700 0.304 0.000 2.592 7 S HA 0.326 4.463 4.470 -0.555 0.000 0.275 7 S C 0.002 174.546 174.600 -0.093 0.000 1.169 7 S CA -0.489 57.779 58.200 0.113 0.000 0.958 7 S CB 1.125 64.444 63.200 0.199 0.000 1.095 7 S HN 0.476 nan 8.310 nan 0.000 0.471 8 M N 4.254 123.566 119.600 -0.481 0.000 2.429 8 M HA 0.222 4.369 4.480 -0.555 0.000 0.265 8 M C 1.636 177.817 176.300 -0.198 0.000 1.120 8 M CA 2.173 57.300 55.300 -0.288 0.000 1.173 8 M CB -0.128 32.259 32.600 -0.355 0.000 1.343 8 M HN 0.707 nan 8.290 nan 0.000 0.464 9 T N -3.509 110.899 114.554 -0.244 0.000 3.129 9 T HA 0.552 4.569 4.350 -0.555 0.000 0.267 9 T C 1.217 175.869 174.700 -0.081 0.000 1.018 9 T CA 0.207 62.229 62.100 -0.129 0.000 0.903 9 T CB 0.015 68.814 68.868 -0.116 0.000 1.067 9 T HN 0.677 nan 8.240 nan 0.000 0.549 10 G N 1.842 110.602 108.800 -0.067 0.000 2.176 10 G HA2 -0.306 3.321 3.960 -0.555 0.000 0.232 10 G HA3 -0.306 3.321 3.960 -0.555 0.000 0.232 10 G C 0.926 175.837 174.900 0.019 0.000 0.986 10 G CA 0.186 45.281 45.100 -0.008 0.000 0.643 10 G HN 0.462 nan 8.290 nan 0.000 0.522 11 N N 0.462 119.169 118.700 0.012 0.000 2.106 11 N HA -0.018 4.389 4.740 -0.555 0.000 0.188 11 N C 2.379 177.983 175.510 0.155 0.000 1.029 11 N CA 1.674 54.770 53.050 0.076 0.000 0.848 11 N CB -0.545 37.984 38.487 0.069 0.000 1.007 11 N HN 0.366 nan 8.380 nan 0.000 0.423 12 V N 1.642 121.649 119.914 0.155 0.000 2.407 12 V HA -0.201 3.586 4.120 -0.555 0.000 0.248 12 V C 2.427 178.602 176.094 0.134 0.000 1.055 12 V CA 1.438 63.876 62.300 0.229 0.000 1.049 12 V CB -0.440 31.540 31.823 0.263 0.000 0.662 12 V HN 0.345 nan 8.190 nan 0.000 0.455 13 K N -0.027 120.436 120.400 0.106 0.000 2.057 13 K HA -0.204 3.783 4.320 -0.555 0.000 0.207 13 K C 2.395 179.048 176.600 0.089 0.000 1.049 13 K CA 1.499 57.808 56.287 0.038 0.000 0.931 13 K CB -0.112 32.491 32.500 0.171 0.000 0.714 13 K HN 0.331 nan 8.250 nan 0.000 0.440 14 R N -0.477 120.065 120.500 0.071 0.000 2.083 14 R HA -0.159 3.848 4.340 -0.555 0.000 0.237 14 R C 2.240 178.574 176.300 0.057 0.000 1.137 14 R CA 1.899 58.026 56.100 0.044 0.000 0.951 14 R CB -0.469 29.855 30.300 0.040 0.000 0.851 14 R HN 0.229 nan 8.270 nan 0.000 0.434 15 F N 1.385 121.292 119.950 -0.073 0.000 2.095 15 F HA -0.243 3.963 4.527 -0.535 0.000 0.298 15 F C 2.048 177.702 175.800 -0.244 0.000 1.104 15 F CA 1.418 59.302 58.000 -0.193 0.000 1.232 15 F CB -0.122 38.729 39.000 -0.249 0.000 0.987 15 F HN -0.067 nan 8.300 nan 0.000 0.475 16 I N -0.024 120.452 120.570 -0.157 0.000 2.208 16 I HA -0.330 3.506 4.170 -0.555 0.000 0.245 16 I C 2.258 178.146 176.117 -0.380 0.000 1.097 16 I CA 1.781 62.858 61.300 -0.372 0.000 1.363 16 I CB -1.471 36.130 38.000 -0.665 0.000 1.051 16 I HN 0.252 nan 8.210 nan 0.000 0.413 17 H N 0.720 119.625 119.070 -0.275 0.000 2.457 17 H HA -0.063 4.159 4.556 -0.558 0.000 0.294 17 H C 2.043 177.243 175.328 -0.214 0.000 1.064 17 H CA 1.007 56.937 56.048 -0.197 0.000 1.330 17 H CB -0.046 29.636 29.762 -0.134 0.000 1.395 17 H HN 0.254 nan 8.280 nan 0.000 0.541 18 K N 0.200 120.481 120.400 -0.198 0.000 2.365 18 K HA -0.017 3.970 4.320 -0.555 0.000 0.199 18 K C 1.571 177.994 176.600 -0.296 0.000 1.045 18 K CA 0.559 56.695 56.287 -0.251 0.000 0.962 18 K CB 0.165 32.462 32.500 -0.340 0.000 0.759 18 K HN 0.277 nan 8.250 nan 0.000 0.469 19 L N 0.320 121.325 121.223 -0.365 0.000 2.156 19 L HA -0.065 3.942 4.340 -0.555 0.000 0.208 19 L C 0.086 176.870 176.870 -0.143 0.000 1.095 19 L CA 0.596 55.272 54.840 -0.273 0.000 0.770 19 L CB -0.599 41.289 42.059 -0.284 0.000 0.914 19 L HN 0.313 nan 8.230 nan 0.000 0.439 20 N N -0.696 117.920 118.700 -0.139 0.000 2.725 20 N HA -0.196 4.211 4.740 -0.555 0.000 0.249 20 N C -0.273 175.200 175.510 -0.061 0.000 1.103 20 N CA 0.417 53.414 53.050 -0.088 0.000 0.707 20 N CB -0.854 37.596 38.487 -0.062 0.000 1.043 20 N HN 0.310 nan 8.380 nan 0.000 0.553 21 M N -0.095 119.467 119.600 -0.063 0.000 2.654 21 M HA 0.463 4.610 4.480 -0.555 0.000 0.310 21 M C -2.108 174.181 176.300 -0.018 0.000 1.211 21 M CA -1.849 53.442 55.300 -0.014 0.000 0.947 21 M CB 0.848 33.472 32.600 0.040 0.000 1.647 21 M HN -0.244 nan 8.290 nan 0.000 0.481 22 P HA 0.219 nan 4.420 nan 0.000 0.263 22 P C -1.546 175.776 177.300 0.037 0.000 1.195 22 P CA 0.043 63.154 63.100 0.018 0.000 0.762 22 P CB 0.337 32.057 31.700 0.033 0.000 0.799 23 A N 2.796 125.633 122.820 0.028 0.000 2.520 23 A HA 0.659 4.646 4.320 -0.555 0.000 0.298 23 A C -1.448 176.202 177.584 0.109 0.000 1.051 23 A CA -0.687 51.398 52.037 0.079 0.000 0.690 23 A CB 1.858 20.862 19.000 0.007 0.000 1.281 23 A HN 0.421 nan 8.150 nan 0.000 0.402 24 V N 2.110 122.102 119.914 0.130 0.000 2.686 24 V HA 0.615 4.401 4.120 -0.555 0.000 0.306 24 V C -0.533 175.427 176.094 -0.224 0.000 1.065 24 V CA -0.489 61.808 62.300 -0.005 0.000 0.894 24 V CB 1.838 33.621 31.823 -0.066 0.000 1.004 24 V HN 1.206 nan 8.190 nan 0.000 0.424 25 Q N 5.880 125.435 119.800 -0.408 0.000 2.304 25 Q HA 0.421 4.428 4.340 -0.555 0.000 0.260 25 Q C -0.096 175.588 176.000 -0.526 0.000 0.965 25 Q CA 0.042 55.350 55.803 -0.825 0.000 0.898 25 Q CB 1.010 29.409 28.738 -0.565 0.000 1.196 25 Q HN 0.829 nan 8.270 nan 0.000 0.402 26 I N 0.853 121.056 120.570 -0.613 0.000 2.779 26 I HA 0.481 4.317 4.170 -0.555 0.000 0.285 26 I C -0.487 175.439 176.117 -0.318 0.000 1.134 26 I CA -0.461 60.495 61.300 -0.574 0.000 1.398 26 I CB 0.712 38.166 38.000 -0.909 0.000 1.404 26 I HN 0.820 nan 8.210 nan 0.000 0.587 27 D N 2.623 122.907 120.400 -0.194 0.000 2.812 27 D HA 0.255 4.561 4.640 -0.555 0.000 0.318 27 D C -0.051 176.249 176.300 0.000 0.000 1.234 27 D CA -0.474 53.475 54.000 -0.084 0.000 0.989 27 D CB 0.755 41.512 40.800 -0.072 0.000 1.442 27 D HN 0.523 nan 8.370 nan 0.000 0.537 28 E N -1.146 119.060 120.200 0.010 0.000 2.442 28 E HA 0.118 4.135 4.350 -0.555 0.000 0.195 28 E C 0.209 176.829 176.600 0.033 0.000 1.030 28 E CA 0.971 57.391 56.400 0.033 0.000 0.869 28 E CB -0.064 29.646 29.700 0.018 0.000 0.857 28 E HN 0.617 nan 8.360 nan 0.000 0.505 29 D N -1.199 119.215 120.400 0.022 0.000 2.433 29 D HA 0.024 4.330 4.640 -0.555 0.000 0.211 29 D C 0.204 176.517 176.300 0.022 0.000 1.114 29 D CA -0.428 53.581 54.000 0.015 0.000 0.837 29 D CB 0.133 40.935 40.800 0.003 0.000 0.984 29 D HN -0.018 nan 8.370 nan 0.000 0.505 30 L N 1.830 123.082 121.223 0.047 0.000 2.410 30 L HA 0.309 4.315 4.340 -0.555 0.000 0.273 30 L C -0.841 176.066 176.870 0.062 0.000 1.144 30 L CA -0.169 54.702 54.840 0.053 0.000 0.863 30 L CB 1.166 43.259 42.059 0.057 0.000 1.140 30 L HN -0.032 nan 8.230 nan 0.000 0.463 31 V N 7.301 127.222 119.914 0.011 0.000 2.409 31 V HA 0.408 4.195 4.120 -0.555 0.000 0.291 31 V C 0.224 176.298 176.094 -0.033 0.000 1.020 31 V CA -0.506 61.777 62.300 -0.028 0.000 0.848 31 V CB 1.319 33.124 31.823 -0.029 0.000 0.990 31 V HN 0.606 nan 8.190 nan 0.000 0.430 32 I N 4.946 125.474 120.570 -0.070 0.000 2.315 32 I HA 0.275 4.112 4.170 -0.555 0.000 0.291 32 I C 0.945 177.061 176.117 -0.002 0.000 1.006 32 I CA -0.398 60.860 61.300 -0.071 0.000 1.265 32 I CB 1.687 39.544 38.000 -0.239 0.000 1.387 32 I HN 0.751 nan 8.210 nan 0.000 0.475 33 D N 5.250 125.661 120.400 0.019 0.000 2.355 33 D HA -0.062 4.245 4.640 -0.555 0.000 0.218 33 D C 0.242 176.574 176.300 0.053 0.000 1.004 33 D CA 0.463 54.480 54.000 0.028 0.000 0.880 33 D CB 0.393 41.203 40.800 0.017 0.000 0.911 33 D HN 0.756 nan 8.370 nan 0.000 0.528 34 E N -0.612 119.644 120.200 0.094 0.000 2.445 34 E HA 0.254 4.270 4.350 -0.555 0.000 0.279 34 E C -1.461 175.251 176.600 0.187 0.000 1.018 34 E CA -0.942 55.521 56.400 0.106 0.000 0.816 34 E CB 0.471 30.220 29.700 0.082 0.000 1.356 34 E HN -0.328 nan 8.360 nan 0.000 0.462 35 D N 1.002 121.479 120.400 0.128 0.000 2.525 35 D HA 0.227 4.533 4.640 -0.555 0.000 0.235 35 D C -0.469 175.961 176.300 0.215 0.000 1.137 35 D CA 0.860 54.925 54.000 0.108 0.000 0.868 35 D CB 0.008 40.826 40.800 0.030 0.000 1.180 35 D HN 0.390 nan 8.370 nan 0.000 0.465 36 F N -0.161 119.814 119.950 0.041 0.000 2.643 36 F HA 0.573 4.764 4.527 -0.560 0.000 0.314 36 F C -1.379 174.471 175.800 0.084 0.000 1.096 36 F CA -1.323 56.721 58.000 0.074 0.000 0.953 36 F CB 1.103 40.168 39.000 0.107 0.000 1.345 36 F HN -0.025 nan 8.300 nan 0.000 0.468 37 I N 3.476 124.176 120.570 0.216 0.000 2.377 37 I HA 0.383 4.220 4.170 -0.555 0.000 0.293 37 I C -0.742 175.615 176.117 0.400 0.000 0.987 37 I CA -0.718 60.688 61.300 0.177 0.000 1.185 37 I CB 1.485 39.619 38.000 0.224 0.000 1.341 37 I HN 0.680 nan 8.210 nan 0.000 0.455 38 L N 8.015 129.430 121.223 0.320 0.000 2.289 38 L HA 0.541 4.548 4.340 -0.555 0.000 0.285 38 L C -0.580 176.463 176.870 0.289 0.000 1.049 38 L CA 0.150 55.212 54.840 0.372 0.000 0.804 38 L CB 0.718 42.987 42.059 0.349 0.000 1.195 38 L HN 0.367 nan 8.230 nan 0.000 0.428 39 I N 4.680 125.410 120.570 0.266 0.000 2.382 39 I HA 0.337 4.174 4.170 -0.555 0.000 0.286 39 I C 0.030 176.244 176.117 0.162 0.000 1.002 39 I CA -0.328 61.098 61.300 0.210 0.000 1.135 39 I CB 1.648 39.771 38.000 0.205 0.000 1.288 39 I HN 0.600 nan 8.210 nan 0.000 0.448 40 T N 5.167 119.757 114.554 0.061 0.000 2.932 40 T HA 0.578 4.595 4.350 -0.555 0.000 0.289 40 T C -0.524 174.149 174.700 -0.045 0.000 1.039 40 T CA -0.354 61.735 62.100 -0.018 0.000 1.024 40 T CB 1.053 69.856 68.868 -0.108 0.000 1.090 40 T HN 0.399 nan 8.240 nan 0.000 0.496 41 Y N 0.181 120.431 120.300 -0.083 0.000 2.418 41 Y HA 0.778 4.964 4.550 -0.608 0.000 0.327 41 Y C 0.037 175.842 175.900 -0.157 0.000 1.309 41 Y CA -0.915 57.100 58.100 -0.142 0.000 1.423 41 Y CB 0.372 38.776 38.460 -0.093 0.000 1.423 41 Y HN 0.411 nan 8.280 nan 0.000 0.532 42 T N 1.280 115.788 114.554 -0.076 0.000 2.812 42 T HA 0.404 4.420 4.350 -0.555 0.000 0.282 42 T C -0.299 174.294 174.700 -0.178 0.000 0.990 42 T CA -0.822 61.151 62.100 -0.213 0.000 0.960 42 T CB 1.043 69.755 68.868 -0.260 0.000 0.948 42 T HN 0.898 nan 8.240 nan 0.000 0.438 43 T N 0.162 114.580 114.554 -0.227 0.000 2.862 43 T HA 0.648 4.664 4.350 -0.555 0.000 0.276 43 T C 0.960 175.414 174.700 -0.410 0.000 0.974 43 T CA -0.812 61.164 62.100 -0.208 0.000 0.966 43 T CB 0.695 69.501 68.868 -0.102 0.000 1.072 43 T HN 0.683 nan 8.240 nan 0.000 0.538 44 G N -0.058 108.489 108.800 -0.421 0.000 2.224 44 G HA2 0.316 3.942 3.960 -0.555 0.000 0.239 44 G HA3 0.316 3.942 3.960 -0.555 0.000 0.239 44 G C -0.246 174.332 174.900 -0.537 0.000 1.240 44 G CA -0.493 44.152 45.100 -0.758 0.000 0.896 44 G HN 0.877 nan 8.290 nan 0.000 0.496 45 F N -0.296 119.350 119.950 -0.507 0.000 3.023 45 F HA -0.203 4.028 4.527 -0.495 0.000 0.297 45 F C 1.677 177.403 175.800 -0.124 0.000 0.858 45 F CA 1.354 59.308 58.000 -0.076 0.000 1.222 45 F CB -1.529 37.511 39.000 0.067 0.000 1.263 45 F HN 1.706 nan 8.300 nan 0.000 0.565 46 G N -0.349 108.329 108.800 -0.204 0.000 2.147 46 G HA2 -0.311 3.316 3.960 -0.555 0.000 0.244 46 G HA3 -0.311 3.316 3.960 -0.555 0.000 0.244 46 G C 0.174 175.002 174.900 -0.120 0.000 1.005 46 G CA 0.114 45.134 45.100 -0.133 0.000 0.713 46 G HN 0.558 nan 8.290 nan 0.000 0.515 47 N N -0.906 117.705 118.700 -0.148 0.000 2.476 47 N HA 0.566 4.973 4.740 -0.555 0.000 0.276 47 N C 0.256 175.674 175.510 -0.154 0.000 1.204 47 N CA -0.324 52.662 53.050 -0.107 0.000 0.974 47 N CB 1.795 40.247 38.487 -0.059 0.000 1.204 47 N HN 0.050 nan 8.380 nan 0.000 0.543 48 V N 2.508 122.348 119.914 -0.123 0.000 2.439 48 V HA 0.280 4.067 4.120 -0.555 0.000 0.282 48 V C -1.986 174.005 176.094 -0.172 0.000 1.039 48 V CA -1.551 60.657 62.300 -0.153 0.000 0.913 48 V CB 1.159 32.934 31.823 -0.080 0.000 0.983 48 V HN 0.552 nan 8.190 nan 0.000 0.460 49 P HA 0.083 nan 4.420 nan 0.000 0.269 49 P C 0.669 177.906 177.300 -0.105 0.000 1.209 49 P CA -0.030 62.928 63.100 -0.235 0.000 0.776 49 P CB 0.864 32.282 31.700 -0.471 0.000 0.876 50 E N 3.039 123.215 120.200 -0.040 0.000 2.085 50 E HA -0.234 3.783 4.350 -0.555 0.000 0.194 50 E C 1.936 178.542 176.600 0.011 0.000 0.994 50 E CA 1.546 57.943 56.400 -0.005 0.000 0.801 50 E CB -0.318 29.389 29.700 0.011 0.000 0.743 50 E HN 0.311 nan 8.360 nan 0.000 0.453 51 R N -0.534 119.971 120.500 0.009 0.000 2.096 51 R HA -0.094 3.913 4.340 -0.555 0.000 0.235 51 R C 2.053 178.380 176.300 0.044 0.000 1.127 51 R CA 1.408 57.523 56.100 0.024 0.000 0.968 51 R CB -0.155 30.153 30.300 0.014 0.000 0.861 51 R HN 0.148 nan 8.270 nan 0.000 0.440 52 V N 1.121 121.041 119.914 0.009 0.000 2.358 52 V HA -0.222 3.565 4.120 -0.555 0.000 0.246 52 V C 2.324 178.500 176.094 0.137 0.000 1.047 52 V CA 1.574 63.912 62.300 0.062 0.000 1.035 52 V CB -0.376 31.426 31.823 -0.034 0.000 0.658 52 V HN 0.331 nan 8.190 nan 0.000 0.452 53 L N -0.126 121.142 121.223 0.073 0.000 2.042 53 L HA -0.207 3.800 4.340 -0.555 0.000 0.210 53 L C 2.425 179.355 176.870 0.099 0.000 1.076 53 L CA 1.663 56.558 54.840 0.091 0.000 0.749 53 L CB -0.783 41.307 42.059 0.051 0.000 0.893 53 L HN 0.347 nan 8.230 nan 0.000 0.432 54 D N -0.262 120.190 120.400 0.087 0.000 2.097 54 D HA -0.234 4.073 4.640 -0.555 0.000 0.195 54 D C 1.893 178.248 176.300 0.090 0.000 0.989 54 D CA 1.281 55.327 54.000 0.076 0.000 0.827 54 D CB -0.322 40.518 40.800 0.065 0.000 0.966 54 D HN 0.241 nan 8.370 nan 0.000 0.456 55 F N 1.336 121.277 119.950 -0.014 0.000 2.134 55 F HA -0.125 4.068 4.527 -0.557 0.000 0.299 55 F C 2.090 177.878 175.800 -0.021 0.000 1.097 55 F CA 1.167 59.148 58.000 -0.031 0.000 1.264 55 F CB -0.310 38.660 39.000 -0.049 0.000 1.001 55 F HN -0.115 nan 8.300 nan 0.000 0.479 56 L N 0.070 121.257 121.223 -0.060 0.000 2.141 56 L HA -0.155 3.852 4.340 -0.555 0.000 0.209 56 L C 2.383 179.136 176.870 -0.195 0.000 1.094 56 L CA 1.257 55.969 54.840 -0.212 0.000 0.763 56 L CB -0.734 41.315 42.059 -0.017 0.000 0.908 56 L HN 0.183 nan 8.230 nan 0.000 0.437 57 E N 0.046 120.224 120.200 -0.036 0.000 2.160 57 E HA -0.227 3.789 4.350 -0.555 0.000 0.195 57 E C 2.224 178.779 176.600 -0.076 0.000 0.991 57 E CA 1.051 57.454 56.400 0.006 0.000 0.810 57 E CB 0.058 29.778 29.700 0.034 0.000 0.742 57 E HN 0.476 nan 8.360 nan 0.000 0.466 58 R N -0.232 120.174 120.500 -0.157 0.000 2.189 58 R HA 0.109 4.116 4.340 -0.555 0.000 0.203 58 R C 1.192 177.343 176.300 -0.249 0.000 1.012 58 R CA 0.391 56.388 56.100 -0.171 0.000 1.015 58 R CB 0.298 30.503 30.300 -0.159 0.000 0.938 58 R HN 0.033 nan 8.270 nan 0.000 0.472 59 N N 0.837 119.291 118.700 -0.411 0.000 2.197 59 N HA -0.012 4.395 4.740 -0.555 0.000 0.228 59 N C 0.173 175.552 175.510 -0.219 0.000 1.212 59 N CA 0.074 52.880 53.050 -0.406 0.000 0.883 59 N CB 0.654 38.595 38.487 -0.909 0.000 1.107 59 N HN 0.302 nan 8.380 nan 0.000 0.519 60 N N 0.643 119.162 118.700 -0.302 0.000 2.396 60 N HA -0.110 4.296 4.740 -0.555 0.000 0.180 60 N C 1.418 176.788 175.510 -0.233 0.000 1.028 60 N CA 0.717 53.510 53.050 -0.428 0.000 0.893 60 N CB 0.003 37.957 38.487 -0.889 0.000 0.967 60 N HN 0.087 nan 8.380 nan 0.000 0.440 61 E N 0.685 120.814 120.200 -0.118 0.000 2.150 61 E HA -0.113 3.903 4.350 -0.555 0.000 0.193 61 E C 0.704 177.268 176.600 -0.059 0.000 0.985 61 E CA 0.836 57.197 56.400 -0.067 0.000 0.814 61 E CB 0.129 29.809 29.700 -0.033 0.000 0.752 61 E HN 0.282 nan 8.360 nan 0.000 0.466 62 K N 0.572 120.967 120.400 -0.009 0.000 2.404 62 K HA 0.062 4.048 4.320 -0.555 0.000 0.194 62 K C 0.512 176.945 176.600 -0.277 0.000 1.023 62 K CA -0.277 56.017 56.287 0.011 0.000 1.094 62 K CB -0.255 32.382 32.500 0.227 0.000 0.841 62 K HN 0.077 nan 8.250 nan 0.000 0.523 63 L N 2.071 122.994 121.223 -0.500 0.000 2.477 63 L HA 0.006 4.012 4.340 -0.555 0.000 0.272 63 L C 0.733 177.322 176.870 -0.469 0.000 1.157 63 L CA 0.773 55.078 54.840 -0.892 0.000 0.889 63 L CB 0.552 42.254 42.059 -0.595 0.000 1.158 63 L HN -0.145 nan 8.230 nan 0.000 0.473 64 K N 4.032 124.176 120.400 -0.427 0.000 2.374 64 K HA 0.492 4.479 4.320 -0.555 0.000 0.202 64 K C 0.237 176.747 176.600 -0.150 0.000 1.040 64 K CA 0.446 56.605 56.287 -0.213 0.000 1.085 64 K CB 1.007 33.411 32.500 -0.159 0.000 0.873 64 K HN 0.797 nan 8.250 nan 0.000 0.539 65 G N 0.152 108.860 108.800 -0.153 0.000 2.355 65 G HA2 0.311 3.938 3.960 -0.555 0.000 0.296 65 G HA3 0.311 3.938 3.960 -0.555 0.000 0.296 65 G C -2.051 172.840 174.900 -0.015 0.000 1.507 65 G CA -0.503 44.556 45.100 -0.069 0.000 0.823 65 G HN -0.091 nan 8.290 nan 0.000 0.569 66 V N -0.217 119.720 119.914 0.038 0.000 2.841 66 V HA 0.877 4.663 4.120 -0.555 0.000 0.310 66 V C -0.513 175.658 176.094 0.127 0.000 1.090 66 V CA -0.368 61.988 62.300 0.093 0.000 0.930 66 V CB 2.122 33.984 31.823 0.066 0.000 1.014 66 V HN 1.145 nan 8.190 nan 0.000 0.425 67 S N 3.987 119.805 115.700 0.197 0.000 2.568 67 S HA 0.939 5.076 4.470 -0.555 0.000 0.302 67 S C -0.433 174.173 174.600 0.010 0.000 1.082 67 S CA -0.119 58.192 58.200 0.184 0.000 1.009 67 S CB 1.780 65.236 63.200 0.426 0.000 1.069 67 S HN 1.385 nan 8.310 nan 0.000 0.500 68 A N 1.456 124.172 122.820 -0.173 0.000 2.355 68 A HA 0.768 4.755 4.320 -0.555 0.000 0.317 68 A C -0.170 176.914 177.584 -0.834 0.000 1.094 68 A CA -0.629 51.182 52.037 -0.376 0.000 0.764 68 A CB 1.395 20.186 19.000 -0.347 0.000 1.230 68 A HN 0.617 nan 8.150 nan 0.000 0.448 69 S N 1.130 116.280 115.700 -0.917 0.000 2.562 69 S HA 0.736 4.872 4.470 -0.555 0.000 0.275 69 S C 0.525 174.864 174.600 -0.434 0.000 1.281 69 S CA 0.464 58.039 58.200 -1.042 0.000 1.045 69 S CB 0.739 63.559 63.200 -0.634 0.000 0.962 69 S HN 1.705 nan 8.310 nan 0.000 0.503 70 G N 2.784 111.447 108.800 -0.229 0.000 2.793 70 G HA2 0.401 4.028 3.960 -0.555 0.000 0.248 70 G HA3 0.401 4.028 3.960 -0.555 0.000 0.248 70 G C -1.577 173.480 174.900 0.261 0.000 1.198 70 G CA -0.482 44.627 45.100 0.015 0.000 0.865 70 G HN 0.679 nan 8.290 nan 0.000 0.534 71 N N -0.428 118.530 118.700 0.431 0.000 2.503 71 N HA 0.220 4.627 4.740 -0.555 0.000 0.287 71 N C 0.645 176.286 175.510 0.219 0.000 1.096 71 N CA -0.543 52.680 53.050 0.289 0.000 0.936 71 N CB 2.377 41.040 38.487 0.293 0.000 1.570 71 N HN 0.469 nan 8.380 nan 0.000 0.504 72 R N 1.109 121.480 120.500 -0.215 0.000 2.293 72 R HA -0.092 3.915 4.340 -0.555 0.000 0.219 72 R C 1.008 177.265 176.300 -0.072 0.000 1.091 72 R CA 0.908 56.800 56.100 -0.347 0.000 1.004 72 R CB -0.132 29.855 30.300 -0.521 0.000 0.865 72 R HN 0.565 nan 8.270 nan 0.000 0.469 73 N N -0.272 118.422 118.700 -0.010 0.000 2.571 73 N HA -0.173 4.233 4.740 -0.555 0.000 0.189 73 N C 0.621 176.042 175.510 -0.148 0.000 1.154 73 N CA 0.682 53.683 53.050 -0.082 0.000 0.907 73 N CB -0.365 38.057 38.487 -0.109 0.000 0.977 73 N HN 0.260 nan 8.380 nan 0.000 0.449 74 W N 0.861 122.162 121.300 0.002 0.000 3.345 74 W HA 0.428 5.093 4.660 0.008 0.000 0.282 74 W C 1.588 178.139 176.519 0.054 0.000 1.302 74 W CA 0.619 57.979 57.345 0.025 0.000 1.724 74 W CB -0.084 29.398 29.460 0.037 0.000 1.104 74 W HN 0.321 nan 8.180 nan 0.000 0.694 75 G N 2.148 111.049 108.800 0.169 0.000 2.583 75 G HA2 -0.473 3.154 3.960 -0.555 0.000 0.292 75 G HA3 -0.473 3.154 3.960 -0.555 0.000 0.292 75 G C 0.700 175.718 174.900 0.196 0.000 1.203 75 G CA 0.877 46.051 45.100 0.125 0.000 0.987 75 G HN 0.298 nan 8.290 nan 0.000 0.554 76 D N 0.487 120.987 120.400 0.166 0.000 2.352 76 D HA 0.147 4.454 4.640 -0.555 0.000 0.232 76 D C 2.058 178.466 176.300 0.180 0.000 1.055 76 D CA 0.930 55.027 54.000 0.163 0.000 0.891 76 D CB -0.183 40.685 40.800 0.113 0.000 0.897 76 D HN 0.518 nan 8.370 nan 0.000 0.529 77 M N -0.475 119.269 119.600 0.239 0.000 2.495 77 M HA 0.155 4.302 4.480 -0.555 0.000 0.237 77 M C -0.002 176.412 176.300 0.190 0.000 1.131 77 M CA -0.519 54.905 55.300 0.207 0.000 1.032 77 M CB 0.091 32.864 32.600 0.288 0.000 1.513 77 M HN -0.087 nan 8.290 nan 0.000 0.488 78 F N 2.039 122.050 119.950 0.102 0.000 2.571 78 F HA 0.269 4.425 4.527 -0.618 0.000 0.390 78 F C 1.253 177.044 175.800 -0.015 0.000 1.043 78 F CA 0.863 58.895 58.000 0.053 0.000 1.164 78 F CB -0.183 38.854 39.000 0.062 0.000 1.049 78 F HN 0.447 nan 8.300 nan 0.000 0.552 79 G N 4.240 112.715 108.800 -0.542 0.000 2.203 79 G HA2 -0.278 3.349 3.960 -0.555 0.000 0.263 79 G HA3 -0.278 3.349 3.960 -0.555 0.000 0.263 79 G C 0.927 175.619 174.900 -0.347 0.000 1.012 79 G CA 0.463 45.178 45.100 -0.641 0.000 0.749 79 G HN 1.496 nan 8.290 nan 0.000 0.512 80 A N 0.153 122.847 122.820 -0.210 0.000 2.206 80 A HA 0.348 4.335 4.320 -0.555 0.000 0.211 80 A C 2.522 180.035 177.584 -0.119 0.000 1.158 80 A CA 1.912 53.876 52.037 -0.123 0.000 0.761 80 A CB -0.514 18.455 19.000 -0.052 0.000 0.801 80 A HN 1.645 nan 8.150 nan 0.000 0.473 81 S N 0.588 116.193 115.700 -0.158 0.000 2.374 81 S HA -0.146 3.991 4.470 -0.555 0.000 0.227 81 S C 2.060 176.602 174.600 -0.097 0.000 1.037 81 S CA 1.363 59.482 58.200 -0.135 0.000 1.024 81 S CB -0.739 62.351 63.200 -0.183 0.000 0.861 81 S HN 0.866 nan 8.310 nan 0.000 0.456 82 A N 2.423 125.171 122.820 -0.119 0.000 1.930 82 A HA -0.116 3.871 4.320 -0.555 0.000 0.217 82 A C 2.021 179.577 177.584 -0.046 0.000 1.175 82 A CA 1.516 53.509 52.037 -0.073 0.000 0.627 82 A CB -0.849 18.095 19.000 -0.093 0.000 0.815 82 A HN 0.591 nan 8.150 nan 0.000 0.443 83 D N -0.064 120.300 120.400 -0.060 0.000 2.104 83 D HA -0.171 4.136 4.640 -0.555 0.000 0.194 83 D C 1.873 178.155 176.300 -0.031 0.000 0.994 83 D CA 1.618 55.596 54.000 -0.037 0.000 0.830 83 D CB -0.181 40.599 40.800 -0.035 0.000 0.959 83 D HN 0.494 nan 8.370 nan 0.000 0.452 84 K N 0.420 120.797 120.400 -0.038 0.000 2.057 84 K HA -0.071 3.916 4.320 -0.555 0.000 0.207 84 K C 2.373 178.953 176.600 -0.034 0.000 1.049 84 K CA 0.640 56.903 56.287 -0.041 0.000 0.931 84 K CB -0.013 32.461 32.500 -0.043 0.000 0.714 84 K HN 0.150 nan 8.250 nan 0.000 0.440 85 I N 0.515 121.091 120.570 0.009 0.000 2.202 85 I HA -0.289 3.547 4.170 -0.555 0.000 0.242 85 I C 2.669 178.841 176.117 0.093 0.000 1.091 85 I CA 1.044 62.402 61.300 0.097 0.000 1.368 85 I CB -0.337 37.739 38.000 0.127 0.000 1.058 85 I HN 0.169 nan 8.210 nan 0.000 0.410 86 S N 0.172 115.897 115.700 0.043 0.000 2.359 86 S HA -0.208 3.929 4.470 -0.555 0.000 0.224 86 S C 2.094 176.697 174.600 0.006 0.000 1.035 86 S CA 2.363 60.582 58.200 0.031 0.000 1.018 86 S CB -0.398 62.809 63.200 0.012 0.000 0.876 86 S HN 0.422 nan 8.310 nan 0.000 0.448 87 T N 1.717 116.257 114.554 -0.023 0.000 2.708 87 T HA -0.060 3.956 4.350 -0.555 0.000 0.266 87 T C 1.884 176.530 174.700 -0.090 0.000 1.037 87 T CA 1.550 63.623 62.100 -0.046 0.000 1.146 87 T CB -0.294 68.546 68.868 -0.047 0.000 0.865 87 T HN 0.485 nan 8.240 nan 0.000 0.435 88 K N -0.091 120.210 120.400 -0.165 0.000 2.001 88 K HA -0.094 3.893 4.320 -0.555 0.000 0.208 88 K C 1.453 177.831 176.600 -0.370 0.000 1.048 88 K CA 1.435 57.511 56.287 -0.351 0.000 0.932 88 K CB -0.120 32.012 32.500 -0.614 0.000 0.715 88 K HN 0.366 nan 8.250 nan 0.000 0.437 89 Y N 0.847 121.133 120.300 -0.024 0.000 2.457 89 Y HA 0.204 4.418 4.550 -0.560 0.000 0.263 89 Y C -0.359 175.520 175.900 -0.035 0.000 1.164 89 Y CA -0.026 58.056 58.100 -0.031 0.000 1.274 89 Y CB 0.448 38.887 38.460 -0.036 0.000 1.097 89 Y HN 0.148 nan 8.280 nan 0.000 0.523 90 E N 0.223 120.461 120.200 0.064 0.000 2.271 90 E HA -0.137 3.879 4.350 -0.555 0.000 0.223 90 E C -0.827 175.791 176.600 0.029 0.000 1.223 90 E CA 0.470 56.889 56.400 0.031 0.000 0.704 90 E CB -1.689 28.022 29.700 0.019 0.000 1.194 90 E HN 0.235 nan 8.360 nan 0.000 0.375 91 V N -3.016 116.917 119.914 0.032 0.000 2.914 91 V HA 0.787 4.574 4.120 -0.555 0.000 0.314 91 V C -2.344 173.750 176.094 -0.001 0.000 1.084 91 V CA -2.287 60.015 62.300 0.002 0.000 0.963 91 V CB 2.049 33.862 31.823 -0.017 0.000 1.025 91 V HN -0.061 nan 8.190 nan 0.000 0.432 92 P HA 0.387 nan 4.420 nan 0.000 0.274 92 P C -0.361 176.939 177.300 0.000 0.000 1.231 92 P CA -0.204 62.891 63.100 -0.009 0.000 0.790 92 P CB 0.878 32.565 31.700 -0.023 0.000 0.951 93 I N 2.275 122.853 120.570 0.013 0.000 2.347 93 I HA -0.018 3.819 4.170 -0.555 0.000 0.294 93 I C 1.927 178.068 176.117 0.039 0.000 1.090 93 I CA -0.376 60.941 61.300 0.028 0.000 1.314 93 I CB 0.637 38.652 38.000 0.025 0.000 1.423 93 I HN 0.117 nan 8.210 nan 0.000 0.503 94 V N 4.664 124.600 119.914 0.037 0.000 2.261 94 V HA -0.172 3.615 4.120 -0.555 0.000 0.246 94 V C 0.984 177.135 176.094 0.095 0.000 1.047 94 V CA 1.858 64.156 62.300 -0.003 0.000 1.015 94 V CB -0.552 31.248 31.823 -0.039 0.000 0.642 94 V HN 0.956 nan 8.190 nan 0.000 0.446 95 S N -1.909 113.924 115.700 0.223 0.000 2.627 95 S HA 0.540 4.676 4.470 -0.555 0.000 0.268 95 S C -1.394 173.342 174.600 0.227 0.000 1.130 95 S CA -1.114 57.301 58.200 0.359 0.000 0.819 95 S CB 2.113 65.652 63.200 0.565 0.000 1.100 95 S HN 0.260 nan 8.310 nan 0.000 0.465 96 K N 0.601 121.117 120.400 0.195 0.000 2.371 96 K HA 0.786 4.773 4.320 -0.555 0.000 0.251 96 K C -1.396 175.337 176.600 0.221 0.000 0.934 96 K CA -0.630 55.639 56.287 -0.031 0.000 0.798 96 K CB 1.706 34.029 32.500 -0.296 0.000 1.204 96 K HN 0.664 nan 8.250 nan 0.000 0.427 97 F N -1.434 118.546 119.950 0.049 0.000 2.643 97 F HA 0.486 4.710 4.527 -0.506 0.000 0.314 97 F C -0.729 175.212 175.800 0.236 0.000 1.096 97 F CA -1.222 56.867 58.000 0.149 0.000 0.953 97 F CB 1.158 40.131 39.000 -0.044 0.000 1.345 97 F HN 0.286 nan 8.300 nan 0.000 0.468 98 E N 2.933 123.375 120.200 0.403 0.000 2.249 98 E HA 0.538 4.554 4.350 -0.555 0.000 0.280 98 E C -0.138 176.628 176.600 0.275 0.000 1.016 98 E CA -0.510 56.053 56.400 0.272 0.000 0.830 98 E CB 1.363 31.155 29.700 0.153 0.000 1.081 98 E HN 0.784 nan 8.360 nan 0.000 0.395 99 L N 1.120 122.444 121.223 0.169 0.000 6.412 99 L HA -0.427 3.580 4.340 -0.555 0.000 0.053 99 L C 1.487 178.524 176.870 0.278 0.000 2.199 99 L CA 1.469 56.409 54.840 0.167 0.000 1.611 99 L CB -1.535 40.602 42.059 0.131 0.000 2.801 99 L HN 0.689 nan 8.230 nan 0.000 1.044 100 S N 0.859 116.704 115.700 0.241 0.000 2.593 100 S HA 0.448 4.585 4.470 -0.555 0.000 0.217 100 S C 0.760 175.533 174.600 0.288 0.000 0.966 100 S CA 0.693 59.053 58.200 0.267 0.000 0.914 100 S CB 0.162 63.455 63.200 0.155 0.000 0.776 100 S HN 1.969 nan 8.310 nan 0.000 0.523 101 G N 1.304 110.284 108.800 0.301 0.000 2.787 101 G HA2 -0.052 3.575 3.960 -0.555 0.000 0.685 101 G HA3 -0.052 3.575 3.960 -0.555 0.000 0.685 101 G C -0.220 174.775 174.900 0.157 0.000 1.437 101 G CA -0.457 44.770 45.100 0.211 0.000 0.872 101 G HN 1.158 nan 8.290 nan 0.000 0.566 102 T N -1.713 112.924 114.554 0.138 0.000 2.897 102 T HA 0.530 4.547 4.350 -0.555 0.000 0.278 102 T C 1.381 176.121 174.700 0.066 0.000 0.981 102 T CA 0.442 62.596 62.100 0.090 0.000 0.973 102 T CB 1.677 70.594 68.868 0.082 0.000 1.092 102 T HN 0.846 nan 8.240 nan 0.000 0.543 103 N N 0.804 119.525 118.700 0.036 0.000 2.137 103 N HA -0.152 4.255 4.740 -0.555 0.000 0.190 103 N C 1.592 177.130 175.510 0.046 0.000 1.017 103 N CA 1.560 54.621 53.050 0.017 0.000 0.859 103 N CB -0.501 37.993 38.487 0.011 0.000 1.002 103 N HN 0.572 nan 8.380 nan 0.000 0.428 104 N N 0.588 119.328 118.700 0.067 0.000 2.188 104 N HA -0.096 4.311 4.740 -0.555 0.000 0.184 104 N C 0.862 176.468 175.510 0.160 0.000 1.018 104 N CA 0.881 53.987 53.050 0.094 0.000 0.858 104 N CB -0.397 38.130 38.487 0.068 0.000 0.989 104 N HN 0.345 nan 8.380 nan 0.000 0.426 105 D N 0.216 120.721 120.400 0.174 0.000 2.123 105 D HA -0.097 4.210 4.640 -0.555 0.000 0.196 105 D C 1.996 178.498 176.300 0.337 0.000 0.992 105 D CA 0.639 54.803 54.000 0.273 0.000 0.833 105 D CB -0.240 40.694 40.800 0.224 0.000 0.954 105 D HN 0.033 nan 8.370 nan 0.000 0.455 106 V N 1.142 121.154 119.914 0.164 0.000 2.295 106 V HA -0.235 3.551 4.120 -0.555 0.000 0.246 106 V C 2.309 178.463 176.094 0.101 0.000 1.049 106 V CA 1.760 64.030 62.300 -0.049 0.000 1.024 106 V CB -0.462 31.215 31.823 -0.243 0.000 0.648 106 V HN 0.158 nan 8.190 nan 0.000 0.447 107 E N -1.123 119.144 120.200 0.111 0.000 2.106 107 E HA -0.231 3.786 4.350 -0.555 0.000 0.192 107 E C 2.095 178.803 176.600 0.181 0.000 0.984 107 E CA 1.471 57.940 56.400 0.115 0.000 0.806 107 E CB -0.260 29.494 29.700 0.091 0.000 0.750 107 E HN 0.721 nan 8.360 nan 0.000 0.458 108 Y N 0.404 120.777 120.300 0.122 0.000 2.181 108 Y HA -0.274 3.940 4.550 -0.560 0.000 0.288 108 Y C 1.951 177.943 175.900 0.153 0.000 1.146 108 Y CA 1.522 59.697 58.100 0.125 0.000 1.164 108 Y CB -0.424 38.120 38.460 0.140 0.000 0.982 108 Y HN 0.068 nan 8.280 nan 0.000 0.515 109 F N 1.149 121.152 119.950 0.087 0.000 2.065 109 F HA -0.257 3.936 4.527 -0.556 0.000 0.298 109 F C 2.193 177.961 175.800 -0.052 0.000 1.112 109 F CA 2.377 60.395 58.000 0.030 0.000 1.212 109 F CB -0.397 38.748 39.000 0.241 0.000 0.975 109 F HN -0.055 nan 8.300 nan 0.000 0.476 110 K N 0.040 120.494 120.400 0.089 0.000 2.057 110 K HA -0.189 3.797 4.320 -0.555 0.000 0.207 110 K C 1.971 178.491 176.600 -0.134 0.000 1.049 110 K CA 1.918 58.191 56.287 -0.023 0.000 0.931 110 K CB -0.358 32.180 32.500 0.063 0.000 0.714 110 K HN 0.405 nan 8.250 nan 0.000 0.440 111 E N 0.366 120.497 120.200 -0.114 0.000 2.077 111 E HA -0.143 3.874 4.350 -0.555 0.000 0.193 111 E C 2.132 178.600 176.600 -0.220 0.000 0.989 111 E CA 0.845 57.167 56.400 -0.129 0.000 0.800 111 E CB 0.114 29.770 29.700 -0.073 0.000 0.746 111 E HN 0.155 nan 8.360 nan 0.000 0.452 112 R N 0.363 120.636 120.500 -0.379 0.000 2.092 112 R HA -0.066 3.941 4.340 -0.555 0.000 0.231 112 R C 2.380 178.477 176.300 -0.339 0.000 1.119 112 R CA 0.740 56.602 56.100 -0.397 0.000 0.970 112 R CB -0.608 29.344 30.300 -0.580 0.000 0.864 112 R HN 0.144 nan 8.270 nan 0.000 0.440 113 V N 1.065 120.719 119.914 -0.433 0.000 2.427 113 V HA -0.225 3.562 4.120 -0.555 0.000 0.248 113 V C 2.421 178.395 176.094 -0.199 0.000 1.051 113 V CA 1.617 63.706 62.300 -0.352 0.000 1.048 113 V CB -0.475 31.065 31.823 -0.471 0.000 0.666 113 V HN 0.260 nan 8.190 nan 0.000 0.456 114 R N -0.146 120.254 120.500 -0.167 0.000 2.091 114 R HA -0.186 3.821 4.340 -0.555 0.000 0.238 114 R C 2.345 178.590 176.300 -0.090 0.000 1.136 114 R CA 1.778 57.818 56.100 -0.100 0.000 0.959 114 R CB -0.287 29.968 30.300 -0.076 0.000 0.856 114 R HN 0.614 nan 8.270 nan 0.000 0.437 115 E N 0.276 120.412 120.200 -0.107 0.000 2.051 115 E HA -0.188 3.829 4.350 -0.555 0.000 0.192 115 E C 1.961 178.513 176.600 -0.080 0.000 0.991 115 E CA 1.251 57.600 56.400 -0.086 0.000 0.799 115 E CB -0.064 29.580 29.700 -0.093 0.000 0.748 115 E HN 0.338 nan 8.360 nan 0.000 0.449 116 I N 1.150 121.659 120.570 -0.102 0.000 2.439 116 I HA -0.122 3.714 4.170 -0.555 0.000 0.251 116 I C 1.481 177.555 176.117 -0.072 0.000 1.139 116 I CA -0.022 61.225 61.300 -0.088 0.000 1.438 116 I CB -0.233 37.700 38.000 -0.112 0.000 1.085 116 I HN 0.008 nan 8.210 nan 0.000 0.427 117 A N 0.000 122.777 122.820 -0.072 0.000 2.254 117 A HA 0.000 3.987 4.320 -0.555 0.000 0.244 117 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 117 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486