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 1mww_1_C DATA FIRST_RESID 1 DATA SEQUENCE MITVFGLKSK LAPRREKLAE VIYNSLHLGL DIPKGKHAIR FLCLEKEDFY DATA SEQUENCE YPFDRSDDYT VIEINLMAGR MEGTKKRLIK MLFSELEYKL GIRAHDVEIT DATA SEQUENCE IKEQPAHCWG FRGMTGDEAR 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 0.000 176.351 176.300 0.085 0.000 1.140 1 M CA 0.000 55.367 55.300 0.112 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 I N 2.650 123.230 120.570 0.017 0.000 2.392 2 I HA 0.603 4.773 4.170 0.000 0.000 0.295 2 I C -0.238 175.744 176.117 -0.225 0.000 0.985 2 I CA 0.046 61.298 61.300 -0.080 0.000 1.221 2 I CB 2.265 40.188 38.000 -0.129 0.000 1.366 2 I HN 0.619 nan 8.210 nan 0.000 0.467 3 T N 5.002 119.393 114.554 -0.271 0.000 2.863 3 T HA 0.632 4.982 4.350 0.000 0.000 0.285 3 T C -0.780 173.572 174.700 -0.579 0.000 1.009 3 T CA -0.532 61.266 62.100 -0.503 0.000 0.989 3 T CB 1.753 70.254 68.868 -0.612 0.000 1.004 3 T HN 0.170 nan 8.240 nan 0.000 0.455 4 V N 3.850 123.327 119.914 -0.730 0.000 2.409 4 V HA 0.553 4.673 4.120 0.000 0.000 0.291 4 V C -1.030 174.788 176.094 -0.461 0.000 1.020 4 V CA -0.818 61.194 62.300 -0.480 0.000 0.848 4 V CB 0.777 32.352 31.823 -0.414 0.000 0.990 4 V HN 0.774 nan 8.190 nan 0.000 0.430 5 F N 2.490 122.392 119.950 -0.079 0.000 2.450 5 F HA 0.908 5.435 4.527 0.001 0.000 0.332 5 F C 0.786 176.521 175.800 -0.108 0.000 1.093 5 F CA -0.362 57.572 58.000 -0.110 0.000 1.003 5 F CB 2.282 41.200 39.000 -0.137 0.000 1.151 5 F HN 0.653 nan 8.300 nan 0.000 0.474 6 G N 1.797 110.583 108.800 -0.022 0.000 2.519 6 G HA2 0.401 4.361 3.960 0.000 0.000 0.292 6 G HA3 0.401 4.361 3.960 0.000 0.000 0.292 6 G C -1.751 173.146 174.900 -0.004 0.000 1.507 6 G CA -1.093 44.025 45.100 0.031 0.000 0.806 6 G HN 0.602 nan 8.290 nan 0.000 0.523 7 L N 1.642 123.008 121.223 0.238 0.000 2.540 7 L HA 0.062 4.402 4.340 0.000 0.000 0.276 7 L C 2.236 179.184 176.870 0.129 0.000 1.212 7 L CA -0.072 54.916 54.840 0.247 0.000 0.893 7 L CB 0.972 43.247 42.059 0.360 0.000 1.138 7 L HN 0.842 nan 8.230 nan 0.000 0.491 8 K N 1.822 122.275 120.400 0.088 0.000 2.103 8 K HA -0.212 4.108 4.320 0.000 0.000 0.207 8 K C 2.013 178.643 176.600 0.049 0.000 1.048 8 K CA 1.862 58.181 56.287 0.053 0.000 0.930 8 K CB 0.073 32.598 32.500 0.042 0.000 0.716 8 K HN 0.854 nan 8.250 nan 0.000 0.444 9 S N 0.776 116.517 115.700 0.068 0.000 2.374 9 S HA -0.142 4.328 4.470 0.000 0.000 0.227 9 S C 1.716 176.342 174.600 0.044 0.000 1.037 9 S CA 1.075 59.307 58.200 0.054 0.000 1.024 9 S CB -0.161 63.079 63.200 0.067 0.000 0.861 9 S HN 0.258 nan 8.310 nan 0.000 0.456 10 K N 0.442 120.878 120.400 0.060 0.000 2.242 10 K HA 0.335 4.655 4.320 0.000 0.000 0.200 10 K C 2.021 178.639 176.600 0.031 0.000 1.050 10 K CA 0.399 56.714 56.287 0.047 0.000 0.981 10 K CB -0.674 31.866 32.500 0.066 0.000 0.795 10 K HN 0.409 nan 8.250 nan 0.000 0.477 11 L N 1.217 122.463 121.223 0.038 0.000 2.209 11 L HA 0.160 4.500 4.340 0.000 0.000 0.207 11 L C 2.110 178.949 176.870 -0.052 0.000 1.094 11 L CA 1.199 56.048 54.840 0.015 0.000 0.790 11 L CB -0.581 41.511 42.059 0.055 0.000 0.932 11 L HN 0.082 nan 8.230 nan 0.000 0.447 12 A N 1.228 124.025 122.820 -0.040 0.000 1.873 12 A HA -0.134 4.186 4.320 0.000 0.000 0.218 12 A C -0.203 177.314 177.584 -0.111 0.000 1.193 12 A CA 2.166 54.157 52.037 -0.077 0.000 0.629 12 A CB -2.226 16.752 19.000 -0.038 0.000 0.826 12 A HN 0.531 nan 8.150 nan 0.000 0.447 13 P HA 0.027 nan 4.420 nan 0.000 0.249 13 P C 0.690 177.936 177.300 -0.091 0.000 1.229 13 P CA 0.525 63.580 63.100 -0.075 0.000 0.788 13 P CB 0.037 31.712 31.700 -0.040 0.000 1.072 14 R N -0.519 119.912 120.500 -0.114 0.000 2.362 14 R HA 0.244 4.585 4.340 0.000 0.000 0.227 14 R C 2.225 178.404 176.300 -0.201 0.000 0.905 14 R CA -0.193 55.844 56.100 -0.106 0.000 1.067 14 R CB 0.083 30.353 30.300 -0.049 0.000 1.078 14 R HN 0.085 nan 8.270 nan 0.000 0.516 15 R N 0.864 121.129 120.500 -0.391 0.000 2.080 15 R HA -0.178 4.163 4.340 0.000 0.000 0.236 15 R C 1.792 177.820 176.300 -0.454 0.000 1.137 15 R CA 1.660 57.267 56.100 -0.822 0.000 0.943 15 R CB -0.104 29.583 30.300 -1.023 0.000 0.846 15 R HN 0.235 nan 8.270 nan 0.000 0.431 16 E N 0.371 120.433 120.200 -0.231 0.000 2.085 16 E HA -0.234 4.116 4.350 0.000 0.000 0.194 16 E C 1.883 178.480 176.600 -0.006 0.000 0.994 16 E CA 1.281 57.635 56.400 -0.076 0.000 0.801 16 E CB 0.154 29.827 29.700 -0.045 0.000 0.743 16 E HN -0.024 nan 8.360 nan 0.000 0.453 17 K N 0.416 120.804 120.400 -0.020 0.000 2.062 17 K HA -0.042 4.278 4.320 0.000 0.000 0.205 17 K C 1.932 178.559 176.600 0.045 0.000 1.051 17 K CA 0.786 57.084 56.287 0.017 0.000 0.941 17 K CB -0.191 32.312 32.500 0.005 0.000 0.719 17 K HN 0.091 nan 8.250 nan 0.000 0.440 18 L N -0.128 121.130 121.223 0.058 0.000 2.046 18 L HA -0.169 4.171 4.340 0.000 0.000 0.208 18 L C 2.347 179.293 176.870 0.126 0.000 1.077 18 L CA 1.316 56.229 54.840 0.122 0.000 0.747 18 L CB -0.567 41.645 42.059 0.255 0.000 0.896 18 L HN 0.244 nan 8.230 nan 0.000 0.432 19 A N -0.077 122.865 122.820 0.203 0.000 1.883 19 A HA -0.288 4.033 4.320 0.000 0.000 0.217 19 A C 2.264 179.852 177.584 0.006 0.000 1.186 19 A CA 1.992 54.056 52.037 0.044 0.000 0.624 19 A CB -0.607 18.492 19.000 0.165 0.000 0.822 19 A HN 0.517 nan 8.150 nan 0.000 0.444 20 E N -0.161 120.115 120.200 0.127 0.000 2.085 20 E HA -0.160 4.190 4.350 0.000 0.000 0.194 20 E C 1.856 178.524 176.600 0.114 0.000 0.994 20 E CA 1.660 58.159 56.400 0.165 0.000 0.801 20 E CB -0.205 29.562 29.700 0.113 0.000 0.743 20 E HN 0.293 nan 8.360 nan 0.000 0.453 21 V N 0.983 120.933 119.914 0.060 0.000 2.343 21 V HA -0.263 3.857 4.120 0.000 0.000 0.247 21 V C 2.386 178.484 176.094 0.006 0.000 1.051 21 V CA 1.813 64.135 62.300 0.037 0.000 1.036 21 V CB -0.353 31.487 31.823 0.028 0.000 0.654 21 V HN 0.324 nan 8.190 nan 0.000 0.451 22 I N -1.586 118.950 120.570 -0.056 0.000 2.286 22 I HA -0.232 3.939 4.170 0.000 0.000 0.245 22 I C 2.282 178.361 176.117 -0.064 0.000 1.104 22 I CA 1.661 62.888 61.300 -0.122 0.000 1.397 22 I CB -0.373 37.476 38.000 -0.252 0.000 1.072 22 I HN 0.250 nan 8.210 nan 0.000 0.417 23 Y N 0.288 120.581 120.300 -0.011 0.000 2.256 23 Y HA -0.299 4.251 4.550 0.000 0.000 0.288 23 Y C 2.587 178.501 175.900 0.024 0.000 1.155 23 Y CA 0.930 59.026 58.100 -0.005 0.000 1.203 23 Y CB -0.214 38.257 38.460 0.018 0.000 0.980 23 Y HN 0.267 nan 8.280 nan 0.000 0.530 24 N N -0.000 118.803 118.700 0.172 0.000 2.135 24 N HA -0.137 4.604 4.740 0.000 0.000 0.186 24 N C 1.678 177.240 175.510 0.086 0.000 1.027 24 N CA 1.719 54.841 53.050 0.121 0.000 0.849 24 N CB -0.244 38.289 38.487 0.075 0.000 1.002 24 N HN 0.174 nan 8.380 nan 0.000 0.425 25 S N 0.739 116.466 115.700 0.046 0.000 2.423 25 S HA 0.028 4.498 4.470 0.000 0.000 0.231 25 S C 2.143 176.751 174.600 0.012 0.000 1.014 25 S CA 0.419 58.629 58.200 0.017 0.000 0.965 25 S CB -0.122 63.069 63.200 -0.015 0.000 0.785 25 S HN 0.281 nan 8.310 nan 0.000 0.495 26 L N 0.450 121.679 121.223 0.010 0.000 2.109 26 L HA -0.091 4.249 4.340 0.000 0.000 0.207 26 L C 2.591 179.478 176.870 0.028 0.000 1.086 26 L CA 1.463 56.281 54.840 -0.037 0.000 0.760 26 L CB -0.508 41.490 42.059 -0.102 0.000 0.910 26 L HN 0.446 nan 8.230 nan 0.000 0.437 27 H N -0.324 118.734 119.070 -0.020 0.000 2.261 27 H HA -0.161 4.395 4.556 0.000 0.000 0.301 27 H C 2.286 177.602 175.328 -0.021 0.000 1.067 27 H CA 1.174 57.211 56.048 -0.018 0.000 1.297 27 H CB 0.252 30.012 29.762 -0.004 0.000 1.377 27 H HN 0.085 nan 8.280 nan 0.000 0.492 28 L N 0.470 121.785 121.223 0.153 0.000 2.191 28 L HA -0.069 4.271 4.340 0.000 0.000 0.212 28 L C 2.118 179.009 176.870 0.034 0.000 1.103 28 L CA 1.946 56.797 54.840 0.019 0.000 0.769 28 L CB -0.940 41.103 42.059 -0.026 0.000 0.908 28 L HN 0.563 nan 8.230 nan 0.000 0.438 29 G N -1.735 107.087 108.800 0.037 0.000 2.709 29 G HA2 0.061 4.022 3.960 0.000 0.000 0.208 29 G HA3 0.061 4.022 3.960 0.000 0.000 0.208 29 G C 1.075 175.978 174.900 0.005 0.000 1.129 29 G CA -0.020 45.088 45.100 0.013 0.000 0.793 29 G HN 0.336 nan 8.290 nan 0.000 0.524 30 L N -0.170 121.055 121.223 0.005 0.000 3.217 30 L HA 0.354 4.694 4.340 0.000 0.000 0.288 30 L C 0.180 177.041 176.870 -0.015 0.000 1.202 30 L CA 0.133 54.961 54.840 -0.020 0.000 1.027 30 L CB 0.785 42.807 42.059 -0.062 0.000 1.427 30 L HN -0.034 nan 8.230 nan 0.000 0.600 31 D N -0.442 119.979 120.400 0.036 0.000 3.077 31 D HA -0.208 4.432 4.640 0.000 0.000 0.212 31 D C 0.323 176.556 176.300 -0.113 0.000 1.125 31 D CA 0.891 54.911 54.000 0.035 0.000 0.970 31 D CB -1.327 39.483 40.800 0.017 0.000 1.110 31 D HN 0.222 nan 8.370 nan 0.000 0.419 32 I N 1.456 121.947 120.570 -0.131 0.000 2.471 32 I HA 0.139 4.310 4.170 0.000 0.000 0.286 32 I C -1.857 174.059 176.117 -0.335 0.000 1.079 32 I CA -1.402 59.790 61.300 -0.179 0.000 1.398 32 I CB 0.607 38.519 38.000 -0.146 0.000 1.403 32 I HN -0.281 nan 8.210 nan 0.000 0.530 33 P HA 0.063 nan 4.420 nan 0.000 0.269 33 P C -0.803 176.330 177.300 -0.278 0.000 1.209 33 P CA -0.365 62.448 63.100 -0.479 0.000 0.776 33 P CB 0.437 31.967 31.700 -0.284 0.000 0.876 34 K N 1.486 121.748 120.400 -0.231 0.000 2.485 34 K HA 0.215 4.536 4.320 0.000 0.000 0.277 34 K C 1.338 177.662 176.600 -0.459 0.000 0.990 34 K CA 1.102 57.227 56.287 -0.270 0.000 0.994 34 K CB -0.451 31.949 32.500 -0.168 0.000 0.906 34 K HN 0.838 nan 8.250 nan 0.000 0.488 35 G N 2.123 110.367 108.800 -0.927 0.000 2.184 35 G HA2 -0.315 3.645 3.960 0.000 0.000 0.264 35 G HA3 -0.315 3.645 3.960 0.000 0.000 0.264 35 G C 0.903 175.679 174.900 -0.206 0.000 0.975 35 G CA 0.705 45.411 45.100 -0.656 0.000 0.642 35 G HN 0.594 nan 8.290 nan 0.000 0.536 36 K N 0.049 120.389 120.400 -0.099 0.000 2.217 36 K HA 0.111 4.431 4.320 0.000 0.000 0.202 36 K C 1.058 177.694 176.600 0.060 0.000 1.051 36 K CA 0.764 57.039 56.287 -0.019 0.000 0.952 36 K CB -0.057 32.444 32.500 0.001 0.000 0.736 36 K HN 0.685 nan 8.250 nan 0.000 0.453 37 H N -1.282 117.826 119.070 0.063 0.000 2.573 37 H HA 0.505 5.062 4.556 0.000 0.000 0.351 37 H C -0.991 174.430 175.328 0.156 0.000 1.163 37 H CA -0.852 55.249 56.048 0.089 0.000 1.205 37 H CB 1.902 31.713 29.762 0.082 0.000 1.605 37 H HN 0.103 nan 8.280 nan 0.000 0.525 38 A N 3.161 126.060 122.820 0.132 0.000 2.327 38 A HA 0.488 4.808 4.320 0.000 0.000 0.283 38 A C -0.241 177.364 177.584 0.034 0.000 1.127 38 A CA -0.364 51.731 52.037 0.097 0.000 0.810 38 A CB 0.139 19.160 19.000 0.036 0.000 1.066 38 A HN 0.570 nan 8.150 nan 0.000 0.492 39 I N 1.807 122.354 120.570 -0.038 0.000 2.498 39 I HA 0.456 4.626 4.170 0.000 0.000 0.290 39 I C 0.117 176.077 176.117 -0.262 0.000 1.032 39 I CA -0.439 60.717 61.300 -0.239 0.000 1.073 39 I CB 1.943 39.695 38.000 -0.412 0.000 1.251 39 I HN 0.835 nan 8.210 nan 0.000 0.426 40 R N 5.653 125.915 120.500 -0.397 0.000 2.740 40 R HA 0.640 4.981 4.340 0.000 0.000 0.282 40 R C -1.960 173.965 176.300 -0.625 0.000 0.969 40 R CA -0.446 55.451 56.100 -0.337 0.000 0.918 40 R CB 1.631 31.794 30.300 -0.228 0.000 1.175 40 R HN 0.359 nan 8.270 nan 0.000 0.464 41 F N 3.804 123.645 119.950 -0.182 0.000 2.458 41 F HA 0.398 4.925 4.527 0.000 0.000 0.336 41 F C -0.289 175.391 175.800 -0.200 0.000 1.114 41 F CA -0.914 56.966 58.000 -0.201 0.000 0.987 41 F CB 1.875 40.798 39.000 -0.127 0.000 1.130 41 F HN 0.143 nan 8.300 nan 0.000 0.458 42 L N 4.782 125.936 121.223 -0.114 0.000 2.316 42 L HA 0.475 4.815 4.340 0.000 0.000 0.280 42 L C -1.282 175.592 176.870 0.007 0.000 1.006 42 L CA -0.350 54.450 54.840 -0.067 0.000 0.836 42 L CB 0.689 42.672 42.059 -0.127 0.000 1.221 42 L HN 0.657 nan 8.230 nan 0.000 0.418 43 C N 6.288 125.604 119.300 0.027 0.000 2.265 43 C HA 0.478 4.938 4.460 0.000 0.000 0.332 43 C C 0.592 175.590 174.990 0.014 0.000 1.248 43 C CA -0.745 58.286 59.018 0.022 0.000 1.727 43 C CB 0.134 27.888 27.740 0.023 0.000 2.348 43 C HN 0.640 nan 8.230 nan 0.000 0.519 44 L N 3.630 124.844 121.223 -0.015 0.000 2.357 44 L HA 0.408 4.748 4.340 0.000 0.000 0.273 44 L C 0.570 177.478 176.870 0.064 0.000 1.080 44 L CA -0.108 54.729 54.840 -0.006 0.000 0.803 44 L CB 0.524 42.497 42.059 -0.144 0.000 1.174 44 L HN 0.540 nan 8.230 nan 0.000 0.443 45 E N 1.151 121.398 120.200 0.078 0.000 2.318 45 E HA 0.048 4.398 4.350 0.000 0.000 0.265 45 E C 0.463 177.140 176.600 0.127 0.000 1.069 45 E CA -0.336 56.117 56.400 0.088 0.000 0.893 45 E CB 1.400 31.142 29.700 0.070 0.000 1.076 45 E HN 0.333 nan 8.360 nan 0.000 0.414 46 K N 2.229 122.697 120.400 0.113 0.000 2.020 46 K HA -0.219 4.102 4.320 0.000 0.000 0.212 46 K C 1.484 178.119 176.600 0.059 0.000 1.050 46 K CA 2.080 58.431 56.287 0.106 0.000 0.929 46 K CB -0.102 32.433 32.500 0.060 0.000 0.714 46 K HN 0.499 nan 8.250 nan 0.000 0.443 47 E N -0.153 120.076 120.200 0.050 0.000 2.401 47 E HA -0.190 4.160 4.350 0.000 0.000 0.199 47 E C 0.387 177.088 176.600 0.168 0.000 1.023 47 E CA 1.247 57.676 56.400 0.049 0.000 0.859 47 E CB -0.138 29.600 29.700 0.064 0.000 0.780 47 E HN 0.408 nan 8.360 nan 0.000 0.523 48 D N -0.231 120.285 120.400 0.194 0.000 2.360 48 D HA 0.103 4.744 4.640 0.000 0.000 0.210 48 D C -0.578 175.957 176.300 0.392 0.000 1.047 48 D CA 0.034 54.188 54.000 0.258 0.000 0.854 48 D CB 0.043 40.939 40.800 0.159 0.000 0.936 48 D HN 0.170 nan 8.370 nan 0.000 0.514 49 F N 1.313 121.350 119.950 0.145 0.000 2.359 49 F HA 0.212 4.740 4.527 0.001 0.000 0.370 49 F C -0.665 175.153 175.800 0.030 0.000 1.077 49 F CA -0.892 57.204 58.000 0.160 0.000 1.136 49 F CB 0.378 39.498 39.000 0.200 0.000 1.387 49 F HN -0.214 nan 8.300 nan 0.000 0.468 50 Y N 5.716 126.029 120.300 0.022 0.000 2.736 50 Y HA 0.067 4.617 4.550 0.000 0.000 0.339 50 Y C 0.081 175.742 175.900 -0.398 0.000 1.301 50 Y CA -1.013 56.951 58.100 -0.227 0.000 1.676 50 Y CB -0.505 37.900 38.460 -0.090 0.000 1.725 50 Y HN 0.455 nan 8.280 nan 0.000 0.466 51 Y N 0.449 120.432 120.300 -0.528 0.000 2.335 51 Y HA 0.422 4.973 4.550 0.000 0.000 0.348 51 Y C -2.438 173.160 175.900 -0.504 0.000 1.280 51 Y CA -4.112 53.527 58.100 -0.767 0.000 1.504 51 Y CB -0.816 36.966 38.460 -1.130 0.000 1.366 51 Y HN 0.220 nan 8.280 nan 0.000 0.621 52 P HA -0.028 nan 4.420 nan 0.000 0.265 52 P C 0.207 177.474 177.300 -0.055 0.000 1.193 52 P CA 0.014 62.911 63.100 -0.338 0.000 0.765 52 P CB 0.290 31.771 31.700 -0.365 0.000 0.823 53 F N 1.768 121.665 119.950 -0.087 0.000 2.087 53 F HA -0.219 4.308 4.527 0.000 0.000 0.299 53 F C 1.912 177.723 175.800 0.018 0.000 1.100 53 F CA 1.717 59.688 58.000 -0.048 0.000 1.226 53 F CB -1.541 37.437 39.000 -0.037 0.000 0.983 53 F HN 0.399 nan 8.300 nan 0.000 0.479 54 D N -0.059 120.480 120.400 0.232 0.000 2.323 54 D HA -0.046 4.594 4.640 0.000 0.000 0.239 54 D C 0.579 177.022 176.300 0.238 0.000 1.129 54 D CA 0.187 54.306 54.000 0.200 0.000 0.865 54 D CB 0.000 40.908 40.800 0.180 0.000 0.913 54 D HN 0.111 nan 8.370 nan 0.000 0.517 55 R N 0.201 120.804 120.500 0.171 0.000 2.893 55 R HA 0.474 4.815 4.340 0.000 0.000 0.245 55 R C 0.429 176.774 176.300 0.075 0.000 1.192 55 R CA -0.641 55.519 56.100 0.099 0.000 1.077 55 R CB 1.192 31.381 30.300 -0.184 0.000 1.253 55 R HN 0.185 nan 8.270 nan 0.000 0.505 56 S N -1.137 114.536 115.700 -0.045 0.000 2.767 56 S HA 0.177 4.648 4.470 0.000 0.000 0.300 56 S C 0.409 174.694 174.600 -0.524 0.000 1.123 56 S CA -0.483 57.642 58.200 -0.124 0.000 0.992 56 S CB 1.175 64.376 63.200 0.003 0.000 1.138 56 S HN 0.414 nan 8.310 nan 0.000 0.550 57 D N 0.382 120.610 120.400 -0.288 0.000 2.354 57 D HA 0.006 4.646 4.640 0.000 0.000 0.216 57 D C 0.557 176.786 176.300 -0.117 0.000 0.970 57 D CA 0.919 54.790 54.000 -0.215 0.000 0.905 57 D CB -0.210 40.606 40.800 0.027 0.000 0.903 57 D HN 0.498 nan 8.370 nan 0.000 0.508 58 D N -1.051 119.296 120.400 -0.088 0.000 2.349 58 D HA -0.087 4.553 4.640 0.000 0.000 0.224 58 D C 0.034 176.345 176.300 0.018 0.000 1.029 58 D CA -0.100 53.899 54.000 -0.002 0.000 0.879 58 D CB -0.307 40.496 40.800 0.005 0.000 0.906 58 D HN 0.325 nan 8.370 nan 0.000 0.528 59 Y N 1.489 121.674 120.300 -0.192 0.000 2.802 59 Y HA -0.077 4.473 4.550 0.000 0.000 0.333 59 Y C 0.076 176.084 175.900 0.178 0.000 1.244 59 Y CA 0.712 58.744 58.100 -0.113 0.000 1.558 59 Y CB 0.279 38.505 38.460 -0.390 0.000 1.233 59 Y HN -0.285 nan 8.280 nan 0.000 0.547 60 T N 6.143 120.529 114.554 -0.279 0.000 2.840 60 T HA 0.442 4.792 4.350 0.000 0.000 0.287 60 T C -1.031 173.564 174.700 -0.176 0.000 0.991 60 T CA -0.679 61.375 62.100 -0.077 0.000 0.964 60 T CB 1.036 69.879 68.868 -0.041 0.000 0.954 60 T HN 0.326 nan 8.240 nan 0.000 0.438 61 V N 5.024 124.975 119.914 0.061 0.000 2.398 61 V HA 0.545 4.665 4.120 0.000 0.000 0.286 61 V C -0.236 175.953 176.094 0.159 0.000 1.026 61 V CA -0.747 61.622 62.300 0.114 0.000 0.868 61 V CB 1.332 33.305 31.823 0.250 0.000 0.982 61 V HN 0.792 nan 8.190 nan 0.000 0.443 62 I N 4.171 124.770 120.570 0.049 0.000 2.418 62 I HA 0.445 4.615 4.170 0.000 0.000 0.287 62 I C -0.113 176.019 176.117 0.026 0.000 1.008 62 I CA -0.315 60.978 61.300 -0.011 0.000 1.104 62 I CB 1.842 39.775 38.000 -0.111 0.000 1.264 62 I HN 0.654 nan 8.210 nan 0.000 0.438 63 E N 7.927 128.161 120.200 0.056 0.000 2.133 63 E HA 0.528 4.878 4.350 0.000 0.000 0.274 63 E C -1.339 175.269 176.600 0.014 0.000 0.930 63 E CA -0.571 55.876 56.400 0.077 0.000 0.770 63 E CB 1.411 31.228 29.700 0.194 0.000 1.104 63 E HN 0.536 nan 8.360 nan 0.000 0.403 64 I N 4.464 125.046 120.570 0.019 0.000 2.382 64 I HA 0.278 4.448 4.170 0.000 0.000 0.286 64 I C -0.314 175.858 176.117 0.093 0.000 1.002 64 I CA -0.862 60.452 61.300 0.024 0.000 1.135 64 I CB 1.448 39.433 38.000 -0.025 0.000 1.288 64 I HN 0.386 nan 8.210 nan 0.000 0.448 65 N N 8.096 126.902 118.700 0.177 0.000 2.419 65 N HA 0.621 5.361 4.740 0.000 0.000 0.277 65 N C -0.990 174.750 175.510 0.383 0.000 1.006 65 N CA -0.364 52.869 53.050 0.304 0.000 0.923 65 N CB 2.335 41.038 38.487 0.359 0.000 1.140 65 N HN 0.393 nan 8.380 nan 0.000 0.488 66 L N 1.071 122.473 121.223 0.299 0.000 2.354 66 L HA 0.548 4.888 4.340 0.000 0.000 0.264 66 L C 0.359 177.266 176.870 0.061 0.000 1.008 66 L CA -0.866 54.023 54.840 0.082 0.000 0.819 66 L CB 2.018 44.084 42.059 0.011 0.000 1.339 66 L HN 0.250 nan 8.230 nan 0.000 0.420 67 M N 1.742 121.130 119.600 -0.353 0.000 2.228 67 M HA 0.272 4.752 4.480 0.000 0.000 0.351 67 M C 0.442 176.713 176.300 -0.048 0.000 1.233 67 M CA -0.142 54.992 55.300 -0.276 0.000 1.129 67 M CB 1.236 33.560 32.600 -0.460 0.000 1.604 67 M HN 0.778 nan 8.290 nan 0.000 0.457 68 A N 2.588 125.437 122.820 0.049 0.000 2.483 68 A HA 0.497 4.818 4.320 0.000 0.000 0.238 68 A C 1.035 178.628 177.584 0.014 0.000 1.070 68 A CA 0.634 52.695 52.037 0.041 0.000 0.770 68 A CB -0.064 18.972 19.000 0.059 0.000 1.008 68 A HN 1.100 nan 8.150 nan 0.000 0.497 69 G N 1.382 110.189 108.800 0.011 0.000 3.468 69 G HA2 -0.029 3.932 3.960 0.000 0.000 0.219 69 G HA3 -0.029 3.932 3.960 0.000 0.000 0.219 69 G C 0.366 175.266 174.900 0.000 0.000 0.968 69 G CA -0.264 44.839 45.100 0.005 0.000 0.851 69 G HN 0.773 nan 8.290 nan 0.000 0.524 70 R N 0.733 121.230 120.500 -0.004 0.000 2.543 70 R HA 0.694 5.034 4.340 0.000 0.000 0.268 70 R C 0.900 177.202 176.300 0.003 0.000 1.067 70 R CA -0.544 55.553 56.100 -0.005 0.000 1.142 70 R CB 0.573 30.866 30.300 -0.012 0.000 1.110 70 R HN 0.145 nan 8.270 nan 0.000 0.549 71 M N 1.838 121.440 119.600 0.003 0.000 2.240 71 M HA 0.019 4.499 4.480 0.000 0.000 0.333 71 M C 1.150 177.455 176.300 0.008 0.000 1.110 71 M CA 0.547 55.851 55.300 0.007 0.000 1.173 71 M CB 0.396 33.000 32.600 0.006 0.000 1.458 71 M HN 0.652 nan 8.290 nan 0.000 0.458 72 E N 1.853 122.061 120.200 0.012 0.000 2.085 72 E HA -0.150 4.201 4.350 0.000 0.000 0.194 72 E C 1.873 178.481 176.600 0.014 0.000 0.994 72 E CA 1.473 57.882 56.400 0.014 0.000 0.801 72 E CB -0.352 29.358 29.700 0.017 0.000 0.743 72 E HN 1.028 nan 8.360 nan 0.000 0.453 73 G N 1.202 110.010 108.800 0.013 0.000 2.442 73 G HA2 -0.281 3.680 3.960 0.000 0.000 0.219 73 G HA3 -0.281 3.680 3.960 0.000 0.000 0.219 73 G C 1.660 176.567 174.900 0.011 0.000 1.141 73 G CA 1.362 46.471 45.100 0.014 0.000 0.763 73 G HN 0.187 nan 8.290 nan 0.000 0.554 74 T N 0.574 115.132 114.554 0.006 0.000 2.777 74 T HA -0.046 4.304 4.350 0.000 0.000 0.266 74 T C 2.361 177.059 174.700 -0.003 0.000 1.040 74 T CA 1.413 63.513 62.100 0.000 0.000 1.141 74 T CB -0.124 68.741 68.868 -0.004 0.000 0.868 74 T HN 0.306 nan 8.240 nan 0.000 0.444 75 K N 0.968 121.367 120.400 -0.001 0.000 2.026 75 K HA -0.034 4.286 4.320 0.000 0.000 0.208 75 K C 2.441 179.041 176.600 0.001 0.000 1.048 75 K CA 1.116 57.401 56.287 -0.004 0.000 0.929 75 K CB -0.065 32.437 32.500 0.002 0.000 0.713 75 K HN 0.260 nan 8.250 nan 0.000 0.439 76 K N 0.592 121.000 120.400 0.014 0.000 2.063 76 K HA -0.183 4.137 4.320 0.000 0.000 0.208 76 K C 2.255 178.873 176.600 0.029 0.000 1.048 76 K CA 1.210 57.514 56.287 0.028 0.000 0.928 76 K CB -0.150 32.371 32.500 0.034 0.000 0.713 76 K HN 0.115 nan 8.250 nan 0.000 0.442 77 R N 1.363 121.875 120.500 0.020 0.000 2.083 77 R HA -0.182 4.158 4.340 0.000 0.000 0.237 77 R C 2.359 178.666 176.300 0.011 0.000 1.137 77 R CA 1.463 57.575 56.100 0.021 0.000 0.951 77 R CB -0.358 29.950 30.300 0.013 0.000 0.851 77 R HN 0.159 nan 8.270 nan 0.000 0.434 78 L N 1.137 122.354 121.223 -0.009 0.000 2.083 78 L HA -0.103 4.237 4.340 0.000 0.000 0.209 78 L C 2.070 178.906 176.870 -0.057 0.000 1.083 78 L CA 1.570 56.390 54.840 -0.033 0.000 0.752 78 L CB -0.227 41.802 42.059 -0.051 0.000 0.899 78 L HN 0.255 nan 8.230 nan 0.000 0.433 79 I N -0.547 119.991 120.570 -0.054 0.000 2.179 79 I HA -0.319 3.852 4.170 0.000 0.000 0.242 79 I C 2.423 178.510 176.117 -0.050 0.000 1.088 79 I CA 1.506 62.735 61.300 -0.118 0.000 1.357 79 I CB -0.390 37.576 38.000 -0.056 0.000 1.051 79 I HN 0.242 nan 8.210 nan 0.000 0.409 80 K N 0.376 120.835 120.400 0.098 0.000 2.097 80 K HA -0.133 4.187 4.320 0.000 0.000 0.206 80 K C 2.142 178.839 176.600 0.162 0.000 1.049 80 K CA 1.433 57.844 56.287 0.208 0.000 0.933 80 K CB -0.125 32.461 32.500 0.144 0.000 0.717 80 K HN 0.285 nan 8.250 nan 0.000 0.442 81 M N 0.448 120.091 119.600 0.072 0.000 2.175 81 M HA -0.130 4.351 4.480 0.000 0.000 0.264 81 M C 2.047 178.374 176.300 0.044 0.000 1.063 81 M CA 1.365 56.700 55.300 0.058 0.000 1.119 81 M CB -0.188 32.425 32.600 0.023 0.000 1.377 81 M HN 0.120 nan 8.290 nan 0.000 0.415 82 L N -0.984 120.220 121.223 -0.033 0.000 2.056 82 L HA -0.169 4.171 4.340 0.000 0.000 0.207 82 L C 2.334 179.184 176.870 -0.033 0.000 1.078 82 L CA 1.419 56.202 54.840 -0.095 0.000 0.749 82 L CB -0.528 41.392 42.059 -0.231 0.000 0.901 82 L HN 0.204 nan 8.230 nan 0.000 0.433 83 F N -0.183 119.774 119.950 0.010 0.000 2.069 83 F HA -0.299 4.228 4.527 0.001 0.000 0.298 83 F C 2.802 178.619 175.800 0.029 0.000 1.113 83 F CA 1.478 59.483 58.000 0.008 0.000 1.214 83 F CB -0.300 38.708 39.000 0.014 0.000 0.978 83 F HN 0.007 nan 8.300 nan 0.000 0.474 84 S N -0.172 115.699 115.700 0.285 0.000 2.365 84 S HA -0.220 4.250 4.470 0.000 0.000 0.225 84 S C 1.821 176.573 174.600 0.253 0.000 1.039 84 S CA 1.526 59.896 58.200 0.283 0.000 1.033 84 S CB -0.434 62.922 63.200 0.259 0.000 0.887 84 S HN 0.392 nan 8.310 nan 0.000 0.447 85 E N 0.495 120.792 120.200 0.163 0.000 2.085 85 E HA -0.141 4.210 4.350 0.000 0.000 0.194 85 E C 2.081 178.737 176.600 0.093 0.000 0.994 85 E CA 0.888 57.361 56.400 0.121 0.000 0.801 85 E CB -0.294 29.446 29.700 0.067 0.000 0.743 85 E HN 0.305 nan 8.360 nan 0.000 0.453 86 L N 1.332 122.599 121.223 0.074 0.000 2.027 86 L HA -0.149 4.191 4.340 0.000 0.000 0.206 86 L C 2.375 179.253 176.870 0.013 0.000 1.074 86 L CA 1.551 56.419 54.840 0.046 0.000 0.745 86 L CB -0.453 41.634 42.059 0.048 0.000 0.898 86 L HN 0.099 nan 8.230 nan 0.000 0.433 87 E N -0.986 119.201 120.200 -0.021 0.000 2.005 87 E HA -0.264 4.087 4.350 0.000 0.000 0.198 87 E C 2.218 178.655 176.600 -0.272 0.000 1.010 87 E CA 1.803 58.087 56.400 -0.194 0.000 0.825 87 E CB -0.256 29.241 29.700 -0.338 0.000 0.769 87 E HN 0.465 nan 8.360 nan 0.000 0.456 88 Y N 0.086 120.409 120.300 0.038 0.000 2.497 88 Y HA -0.053 4.497 4.550 0.000 0.000 0.292 88 Y C 1.986 177.900 175.900 0.024 0.000 1.137 88 Y CA 0.935 59.051 58.100 0.027 0.000 1.285 88 Y CB 0.136 38.610 38.460 0.024 0.000 0.991 88 Y HN -0.021 nan 8.280 nan 0.000 0.556 89 K N -1.094 119.374 120.400 0.113 0.000 2.374 89 K HA 0.273 4.593 4.320 0.000 0.000 0.202 89 K C 0.304 176.931 176.600 0.044 0.000 1.040 89 K CA 0.207 56.544 56.287 0.083 0.000 1.085 89 K CB 0.494 33.043 32.500 0.082 0.000 0.873 89 K HN 0.207 nan 8.250 nan 0.000 0.539 90 L N -1.694 119.543 121.223 0.023 0.000 3.500 90 L HA 0.242 4.582 4.340 0.000 0.000 0.320 90 L C 0.800 177.669 176.870 -0.001 0.000 1.205 90 L CA 0.189 55.037 54.840 0.012 0.000 1.117 90 L CB 1.614 43.682 42.059 0.015 0.000 1.542 90 L HN 0.176 nan 8.230 nan 0.000 0.622 91 G N 0.973 109.760 108.800 -0.021 0.000 2.148 91 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 91 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 91 G C 0.257 175.139 174.900 -0.029 0.000 0.981 91 G CA 0.199 45.278 45.100 -0.035 0.000 0.670 91 G HN 0.253 nan 8.290 nan 0.000 0.528 92 I N 1.698 122.257 120.570 -0.019 0.000 2.337 92 I HA 0.280 4.450 4.170 0.000 0.000 0.291 92 I C 1.128 177.244 176.117 -0.003 0.000 1.046 92 I CA -0.695 60.604 61.300 -0.001 0.000 1.324 92 I CB 0.601 38.607 38.000 0.011 0.000 1.409 92 I HN 0.084 nan 8.210 nan 0.000 0.494 93 R N 4.925 125.429 120.500 0.006 0.000 2.491 93 R HA 0.264 4.604 4.340 0.000 0.000 0.283 93 R C 1.269 177.597 176.300 0.047 0.000 1.072 93 R CA -0.141 55.963 56.100 0.007 0.000 1.048 93 R CB 0.519 30.838 30.300 0.030 0.000 0.983 93 R HN 0.787 nan 8.270 nan 0.000 0.450 94 A N 2.510 125.330 122.820 0.000 0.000 2.042 94 A HA -0.269 4.052 4.320 0.000 0.000 0.222 94 A C 1.966 179.539 177.584 -0.018 0.000 1.167 94 A CA 1.688 53.688 52.037 -0.062 0.000 0.649 94 A CB -0.907 17.840 19.000 -0.422 0.000 0.809 94 A HN 0.942 nan 8.150 nan 0.000 0.457 95 H N -0.262 118.774 119.070 -0.056 0.000 2.319 95 H HA -0.152 4.404 4.556 0.000 0.000 0.297 95 H C 0.282 175.668 175.328 0.097 0.000 1.097 95 H CA 1.763 57.811 56.048 0.001 0.000 1.285 95 H CB 0.005 29.766 29.762 -0.001 0.000 1.368 95 H HN 0.366 nan 8.280 nan 0.000 0.495 96 D N 0.797 121.186 120.400 -0.018 0.000 2.352 96 D HA 0.124 4.765 4.640 0.000 0.000 0.236 96 D C -0.466 175.699 176.300 -0.226 0.000 1.148 96 D CA 0.094 54.080 54.000 -0.025 0.000 0.844 96 D CB 0.462 41.284 40.800 0.037 0.000 0.933 96 D HN 0.035 nan 8.370 nan 0.000 0.507 97 V N 0.745 120.604 119.914 -0.092 0.000 2.487 97 V HA 0.292 4.413 4.120 0.000 0.000 0.298 97 V C -0.057 176.033 176.094 -0.007 0.000 1.028 97 V CA -0.882 61.380 62.300 -0.064 0.000 0.860 97 V CB 2.831 34.781 31.823 0.212 0.000 0.991 97 V HN -0.069 nan 8.190 nan 0.000 0.427 98 E N 4.557 124.642 120.200 -0.193 0.000 2.222 98 E HA 0.764 5.114 4.350 0.000 0.000 0.267 98 E C -1.697 174.859 176.600 -0.073 0.000 0.884 98 E CA -0.609 55.762 56.400 -0.049 0.000 0.764 98 E CB 2.053 31.743 29.700 -0.016 0.000 1.169 98 E HN 0.649 nan 8.360 nan 0.000 0.413 99 I N 2.267 122.804 120.570 -0.056 0.000 2.686 99 I HA 0.360 4.530 4.170 0.000 0.000 0.295 99 I C -0.974 175.121 176.117 -0.037 0.000 1.114 99 I CA -0.600 60.639 61.300 -0.102 0.000 1.038 99 I CB 2.753 40.596 38.000 -0.262 0.000 1.238 99 I HN 0.447 nan 8.210 nan 0.000 0.420 100 T N 5.662 120.205 114.554 -0.019 0.000 2.971 100 T HA 0.568 4.919 4.350 0.000 0.000 0.304 100 T C -0.557 174.148 174.700 0.008 0.000 1.038 100 T CA -0.374 61.730 62.100 0.006 0.000 1.007 100 T CB 1.641 70.526 68.868 0.028 0.000 1.055 100 T HN 0.248 nan 8.240 nan 0.000 0.451 101 I N 3.338 123.915 120.570 0.011 0.000 2.312 101 I HA 0.350 4.521 4.170 0.000 0.000 0.290 101 I C 0.137 176.280 176.117 0.043 0.000 1.008 101 I CA -0.645 60.667 61.300 0.021 0.000 1.226 101 I CB 0.998 39.004 38.000 0.009 0.000 1.371 101 I HN 0.314 nan 8.210 nan 0.000 0.468 102 K N 6.745 127.185 120.400 0.067 0.000 2.206 102 K HA 0.554 4.875 4.320 0.000 0.000 0.264 102 K C -0.843 175.830 176.600 0.122 0.000 0.967 102 K CA -0.692 55.643 56.287 0.079 0.000 0.844 102 K CB 1.915 34.458 32.500 0.072 0.000 1.099 102 K HN 0.505 nan 8.250 nan 0.000 0.441 103 E N 2.243 122.510 120.200 0.111 0.000 2.256 103 E HA 0.264 4.614 4.350 0.000 0.000 0.267 103 E C -1.111 175.577 176.600 0.147 0.000 0.892 103 E CA -0.928 55.561 56.400 0.148 0.000 0.775 103 E CB 2.073 31.830 29.700 0.096 0.000 1.207 103 E HN 0.320 nan 8.360 nan 0.000 0.420 104 Q N 1.297 121.239 119.800 0.237 0.000 2.359 104 Q HA 0.378 4.718 4.340 0.000 0.000 0.274 104 Q C -2.693 173.415 176.000 0.179 0.000 1.074 104 Q CA -2.109 53.792 55.803 0.163 0.000 0.810 104 Q CB 1.750 30.555 28.738 0.111 0.000 1.342 104 Q HN 0.230 nan 8.270 nan 0.000 0.427 105 P HA -0.070 nan 4.420 nan 0.000 0.268 105 P C -0.115 177.212 177.300 0.046 0.000 1.208 105 P CA 0.253 63.335 63.100 -0.030 0.000 0.777 105 P CB 0.667 32.233 31.700 -0.222 0.000 0.875 106 A N 2.973 125.849 122.820 0.092 0.000 1.948 106 A HA -0.254 4.066 4.320 0.000 0.000 0.220 106 A C 1.846 179.521 177.584 0.152 0.000 1.177 106 A CA 1.935 54.058 52.037 0.143 0.000 0.636 106 A CB -1.695 17.364 19.000 0.098 0.000 0.815 106 A HN 0.821 nan 8.150 nan 0.000 0.449 107 H N -2.477 116.668 119.070 0.124 0.000 2.559 107 H HA 0.010 4.566 4.556 0.000 0.000 0.273 107 H C 1.302 176.674 175.328 0.073 0.000 1.000 107 H CA 1.182 57.274 56.048 0.073 0.000 1.195 107 H CB -0.538 29.248 29.762 0.040 0.000 1.368 107 H HN 0.418 nan 8.280 nan 0.000 0.592 108 C N 0.420 119.585 119.300 -0.225 0.000 2.791 108 C HA 0.165 4.626 4.460 0.000 0.000 0.270 108 C C 0.172 175.095 174.990 -0.110 0.000 1.257 108 C CA -0.685 58.235 59.018 -0.163 0.000 1.699 108 C CB -1.668 25.916 27.740 -0.260 0.000 1.904 108 C HN 0.485 nan 8.230 nan 0.000 0.603 109 W N 0.555 121.816 121.300 -0.065 0.000 2.496 109 W HA 0.545 5.205 4.660 0.000 0.000 0.327 109 W C 0.401 176.849 176.519 -0.118 0.000 1.086 109 W CA 0.007 57.347 57.345 -0.009 0.000 1.222 109 W CB 0.926 30.464 29.460 0.131 0.000 1.304 109 W HN 0.156 nan 8.180 nan 0.000 0.547 110 G N 3.022 111.916 108.800 0.157 0.000 2.683 110 G HA2 0.728 4.688 3.960 0.000 0.000 0.299 110 G HA3 0.728 4.688 3.960 0.000 0.000 0.299 110 G C -1.914 173.041 174.900 0.091 0.000 1.432 110 G CA -0.640 44.434 45.100 -0.043 0.000 0.978 110 G HN 0.365 nan 8.290 nan 0.000 0.513 111 F N -0.611 119.405 119.950 0.110 0.000 2.641 111 F HA 0.723 5.251 4.527 0.000 0.000 0.308 111 F C 0.491 176.316 175.800 0.041 0.000 1.105 111 F CA -1.875 56.171 58.000 0.077 0.000 0.964 111 F CB 1.418 40.469 39.000 0.085 0.000 1.294 111 F HN 0.554 nan 8.300 nan 0.000 0.442 112 R N 1.136 121.781 120.500 0.242 0.000 3.416 112 R HA -0.111 4.229 4.340 0.000 0.000 0.263 112 R C 1.025 177.358 176.300 0.056 0.000 1.053 112 R CA 0.899 57.087 56.100 0.147 0.000 0.705 112 R CB -1.908 28.517 30.300 0.208 0.000 1.124 112 R HN 2.034 nan 8.270 nan 0.000 0.444 113 G N -1.133 107.679 108.800 0.021 0.000 2.168 113 G HA2 -0.364 3.596 3.960 0.000 0.000 0.263 113 G HA3 -0.364 3.596 3.960 0.000 0.000 0.263 113 G C 0.149 175.016 174.900 -0.056 0.000 0.977 113 G CA 0.997 46.090 45.100 -0.012 0.000 0.659 113 G HN 0.412 nan 8.290 nan 0.000 0.533 114 M N 0.145 119.669 119.600 -0.126 0.000 2.727 114 M HA 0.615 5.096 4.480 0.000 0.000 0.300 114 M C 0.509 176.622 176.300 -0.313 0.000 1.246 114 M CA -0.400 54.787 55.300 -0.188 0.000 0.835 114 M CB 1.828 34.311 32.600 -0.195 0.000 1.755 114 M HN 0.267 nan 8.290 nan 0.000 0.473 115 T N -1.744 112.673 114.554 -0.229 0.000 2.899 115 T HA 0.428 4.778 4.350 0.000 0.000 0.284 115 T C 1.101 175.616 174.700 -0.310 0.000 1.004 115 T CA -0.297 61.680 62.100 -0.205 0.000 1.043 115 T CB 1.285 70.120 68.868 -0.054 0.000 1.013 115 T HN 0.824 nan 8.240 nan 0.000 0.518 116 G N 0.941 109.607 108.800 -0.224 0.000 2.422 116 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 116 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 116 G C 1.229 176.137 174.900 0.013 0.000 1.140 116 G CA 0.797 45.830 45.100 -0.113 0.000 0.775 116 G HN 0.947 nan 8.290 nan 0.000 0.545 117 D N 1.391 121.816 120.400 0.041 0.000 2.310 117 D HA -0.133 4.507 4.640 0.000 0.000 0.212 117 D C 1.890 178.206 176.300 0.026 0.000 0.965 117 D CA 1.220 55.255 54.000 0.059 0.000 0.879 117 D CB -0.427 40.430 40.800 0.095 0.000 0.921 117 D HN 0.649 nan 8.370 nan 0.000 0.510 118 E N 0.398 120.592 120.200 -0.010 0.000 2.474 118 E HA 0.264 4.614 4.350 0.000 0.000 0.195 118 E C 0.369 176.965 176.600 -0.008 0.000 1.039 118 E CA -0.462 55.930 56.400 -0.013 0.000 0.881 118 E CB 0.273 29.956 29.700 -0.028 0.000 0.970 118 E HN 0.175 nan 8.360 nan 0.000 0.486 119 A N 1.570 124.393 122.820 0.005 0.000 2.401 119 A HA 0.460 4.780 4.320 0.000 0.000 0.259 119 A C -0.169 177.457 177.584 0.070 0.000 1.103 119 A CA -0.271 51.809 52.037 0.071 0.000 0.789 119 A CB 0.426 19.569 19.000 0.237 0.000 1.035 119 A HN 0.235 nan 8.150 nan 0.000 0.491 120 R N 0.000 120.535 120.500 0.058 0.000 2.786 120 R HA 0.000 4.340 4.340 0.000 0.000 0.208 120 R CA 0.000 56.123 56.100 0.038 0.000 0.921 120 R CB 0.000 30.315 30.300 0.024 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535