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 3bp9_1_P DATA FIRST_RESID 1 DATA SEQUENCE PLRLGXXXXL QYWPFSSSDL YNWKNNNPSF SEDPGKLTAL IESVLTTHQP DATA SEQUENCE TWDDCQQLLG TLLTGEEKQR VLLEARKAVR XXXXXXTQLP NEVDAAFPLE DATA SEQUENCE RPDWDYTTTE GRNHLVLYRQ LLLAGLQNAG R 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.050 177.300 -0.416 0.000 1.155 1 P CA 0.000 62.808 63.100 -0.487 0.000 0.800 1 P CB 0.000 31.466 31.700 -0.389 0.000 0.726 2 L N 0.925 122.009 121.223 -0.231 0.000 2.404 2 L HA 0.643 4.982 4.340 -0.000 0.000 0.272 2 L C 0.176 176.975 176.870 -0.118 0.000 0.980 2 L CA -0.633 54.099 54.840 -0.180 0.000 0.836 2 L CB 2.055 44.030 42.059 -0.139 0.000 1.238 2 L HN 0.485 nan 8.230 nan 0.000 0.408 3 R N 2.185 122.622 120.500 -0.105 0.000 2.854 3 R HA 0.787 5.127 4.340 -0.000 0.000 0.271 3 R C 0.830 177.112 176.300 -0.029 0.000 0.994 3 R CA -0.651 55.408 56.100 -0.068 0.000 0.945 3 R CB 1.329 31.577 30.300 -0.087 0.000 1.194 3 R HN 0.283 nan 8.270 nan 0.000 0.476 4 L N 0.677 121.892 121.223 -0.015 0.000 2.013 4 L HA 0.167 4.507 4.340 -0.000 0.000 0.212 4 L C 1.215 178.092 176.870 0.012 0.000 1.073 4 L CA 2.233 57.077 54.840 0.006 0.000 0.753 4 L CB -1.831 40.229 42.059 0.003 0.000 0.890 4 L HN 1.158 nan 8.230 nan 0.000 0.432 11 Q N 1.495 121.359 119.800 0.107 0.000 2.293 11 Q HA 0.613 4.952 4.340 -0.000 0.000 0.261 11 Q C -1.586 174.421 176.000 0.010 0.000 0.960 11 Q CA -0.543 55.316 55.803 0.092 0.000 0.882 11 Q CB 1.749 30.507 28.738 0.033 0.000 1.275 11 Q HN 0.580 nan 8.270 nan 0.000 0.445 12 Y N 0.622 120.865 120.300 -0.095 0.000 2.326 12 Y HA 0.566 5.116 4.550 -0.000 0.000 0.337 12 Y C -0.134 175.693 175.900 -0.122 0.000 1.023 12 Y CA -0.639 57.327 58.100 -0.223 0.000 1.143 12 Y CB 0.467 38.758 38.460 -0.281 0.000 1.183 12 Y HN 0.894 nan 8.280 nan 0.000 0.485 13 W N 7.841 128.628 121.300 -0.854 0.000 2.785 13 W HA 0.625 5.285 4.660 -0.000 0.000 0.333 13 W C -2.765 173.137 176.519 -1.029 0.000 1.062 13 W CA -2.891 54.039 57.345 -0.691 0.000 1.233 13 W CB 1.005 30.259 29.460 -0.344 0.000 1.413 13 W HN 0.618 nan 8.180 nan 0.000 0.489 14 P HA 0.374 nan 4.420 nan 0.000 0.274 14 P C -0.154 176.998 177.300 -0.247 0.000 1.237 14 P CA -0.009 62.874 63.100 -0.362 0.000 0.793 14 P CB 0.842 32.525 31.700 -0.030 0.000 0.977 15 F N 0.399 120.297 119.950 -0.086 0.000 2.595 15 F HA 0.016 4.543 4.527 -0.000 0.000 0.359 15 F C 1.714 177.456 175.800 -0.096 0.000 1.147 15 F CA 0.435 58.392 58.000 -0.072 0.000 1.341 15 F CB 0.195 39.153 39.000 -0.070 0.000 1.104 15 F HN 0.254 nan 8.300 nan 0.000 0.603 16 S N 0.470 116.233 115.700 0.106 0.000 2.508 16 S HA 0.208 4.677 4.470 -0.000 0.000 0.284 16 S C 0.893 175.436 174.600 -0.095 0.000 1.192 16 S CA -0.290 57.909 58.200 -0.001 0.000 1.070 16 S CB 1.541 64.725 63.200 -0.027 0.000 1.004 16 S HN 0.753 nan 8.310 nan 0.000 0.493 17 S N 3.331 118.966 115.700 -0.109 0.000 2.374 17 S HA -0.240 4.230 4.470 -0.000 0.000 0.227 17 S C 1.997 176.482 174.600 -0.191 0.000 1.037 17 S CA 1.565 59.619 58.200 -0.243 0.000 1.024 17 S CB -1.633 61.538 63.200 -0.049 0.000 0.861 17 S HN 1.092 nan 8.310 nan 0.000 0.456 18 S N 2.677 118.329 115.700 -0.079 0.000 2.389 18 S HA -0.252 4.218 4.470 -0.000 0.000 0.231 18 S C 1.527 175.973 174.600 -0.257 0.000 1.052 18 S CA 1.608 59.755 58.200 -0.089 0.000 1.053 18 S CB -0.906 62.251 63.200 -0.072 0.000 0.886 18 S HN 0.583 nan 8.310 nan 0.000 0.456 19 D N 1.525 121.677 120.400 -0.413 0.000 2.123 19 D HA 0.090 4.730 4.640 -0.000 0.000 0.200 19 D C 2.045 177.674 176.300 -1.119 0.000 0.976 19 D CA 0.852 54.330 54.000 -0.870 0.000 0.831 19 D CB -0.262 39.966 40.800 -0.953 0.000 0.974 19 D HN 0.352 nan 8.370 nan 0.000 0.469 20 L N -0.012 120.775 121.223 -0.728 0.000 1.994 20 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 20 L C 2.557 179.267 176.870 -0.268 0.000 1.071 20 L CA 1.231 55.779 54.840 -0.485 0.000 0.745 20 L CB -0.695 41.006 42.059 -0.598 0.000 0.892 20 L HN 0.082 nan 8.230 nan 0.000 0.431 21 Y N -0.396 119.805 120.300 -0.164 0.000 2.224 21 Y HA -0.234 4.316 4.550 -0.000 0.000 0.289 21 Y C 2.542 178.388 175.900 -0.090 0.000 1.146 21 Y CA 0.622 58.665 58.100 -0.095 0.000 1.182 21 Y CB -0.321 38.089 38.460 -0.083 0.000 0.983 21 Y HN 0.267 nan 8.280 nan 0.000 0.524 22 N N -0.611 118.058 118.700 -0.050 0.000 2.120 22 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 22 N C 1.402 176.937 175.510 0.041 0.000 1.024 22 N CA 1.308 54.313 53.050 -0.074 0.000 0.852 22 N CB -0.583 37.767 38.487 -0.230 0.000 1.003 22 N HN 0.372 nan 8.380 nan 0.000 0.424 23 W N 1.856 123.137 121.300 -0.033 0.000 2.374 23 W HA 0.005 4.664 4.660 -0.000 0.000 0.288 23 W C 2.241 178.742 176.519 -0.031 0.000 1.218 23 W CA 0.466 57.779 57.345 -0.054 0.000 1.245 23 W CB -0.856 28.531 29.460 -0.121 0.000 1.126 23 W HN 0.202 nan 8.180 nan 0.000 0.545 24 K N 0.606 121.131 120.400 0.207 0.000 1.973 24 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 24 K C 1.499 178.166 176.600 0.112 0.000 1.045 24 K CA 1.705 58.078 56.287 0.144 0.000 0.937 24 K CB -0.391 32.207 32.500 0.163 0.000 0.721 24 K HN -0.099 nan 8.250 nan 0.000 0.438 25 N N 1.232 119.993 118.700 0.101 0.000 2.609 25 N HA -0.091 4.649 4.740 -0.000 0.000 0.190 25 N C 0.323 175.871 175.510 0.063 0.000 1.157 25 N CA 0.645 53.734 53.050 0.065 0.000 0.918 25 N CB -0.056 38.456 38.487 0.042 0.000 0.978 25 N HN 0.266 nan 8.380 nan 0.000 0.448 26 N N 0.378 119.131 118.700 0.087 0.000 2.204 26 N HA 0.139 4.879 4.740 -0.000 0.000 0.219 26 N C -0.621 174.936 175.510 0.079 0.000 1.151 26 N CA 0.008 53.107 53.050 0.081 0.000 0.867 26 N CB 0.698 39.242 38.487 0.095 0.000 1.043 26 N HN 0.222 nan 8.380 nan 0.000 0.516 27 N N 0.427 119.173 118.700 0.077 0.000 2.647 27 N HA 0.420 5.160 4.740 -0.000 0.000 0.266 27 N C -2.762 172.781 175.510 0.056 0.000 1.373 27 N CA -0.910 52.177 53.050 0.061 0.000 0.807 27 N CB 2.200 40.720 38.487 0.055 0.000 1.513 27 N HN -0.161 nan 8.380 nan 0.000 0.505 28 P HA 0.097 nan 4.420 nan 0.000 0.275 28 P C 0.062 177.403 177.300 0.069 0.000 1.266 28 P CA -0.276 62.855 63.100 0.051 0.000 0.793 28 P CB 0.327 32.053 31.700 0.043 0.000 1.074 29 S N -0.278 115.463 115.700 0.068 0.000 2.626 29 S HA 0.081 4.551 4.470 -0.000 0.000 0.257 29 S C 0.909 175.601 174.600 0.153 0.000 1.288 29 S CA -0.219 58.040 58.200 0.097 0.000 0.980 29 S CB -0.296 62.948 63.200 0.074 0.000 0.975 29 S HN 0.349 nan 8.310 nan 0.000 0.577 30 F N 1.343 121.290 119.950 -0.005 0.000 2.128 30 F HA 0.060 4.587 4.527 -0.000 0.000 0.295 30 F C 2.488 178.282 175.800 -0.010 0.000 1.100 30 F CA 1.589 59.583 58.000 -0.011 0.000 1.260 30 F CB -1.303 37.690 39.000 -0.013 0.000 1.009 30 F HN 0.614 nan 8.300 nan 0.000 0.476 31 S N 0.624 116.238 115.700 -0.143 0.000 2.348 31 S HA -0.186 4.283 4.470 -0.000 0.000 0.221 31 S C 1.802 176.323 174.600 -0.131 0.000 1.033 31 S CA 1.243 59.312 58.200 -0.218 0.000 1.010 31 S CB -0.531 62.599 63.200 -0.116 0.000 0.891 31 S HN 0.403 nan 8.310 nan 0.000 0.442 32 E N 0.886 121.055 120.200 -0.052 0.000 2.132 32 E HA -0.210 4.140 4.350 -0.000 0.000 0.218 32 E C 0.326 176.907 176.600 -0.032 0.000 1.058 32 E CA 1.484 57.868 56.400 -0.027 0.000 0.882 32 E CB -0.189 29.514 29.700 0.005 0.000 0.774 32 E HN 0.373 nan 8.360 nan 0.000 0.467 33 D N -1.789 118.601 120.400 -0.017 0.000 2.365 33 D HA 0.163 4.803 4.640 -0.000 0.000 0.235 33 D C -2.245 174.071 176.300 0.027 0.000 1.368 33 D CA -1.908 52.085 54.000 -0.011 0.000 1.001 33 D CB 1.462 42.268 40.800 0.011 0.000 1.364 33 D HN -0.298 nan 8.370 nan 0.000 0.577 34 P HA -0.093 nan 4.420 nan 0.000 0.214 34 P C 1.439 178.864 177.300 0.208 0.000 1.169 34 P CA 1.807 64.959 63.100 0.086 0.000 0.908 34 P CB 0.228 31.865 31.700 -0.105 0.000 0.791 35 G N -0.344 108.511 108.800 0.092 0.000 2.462 35 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 35 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 35 G C 1.503 176.434 174.900 0.052 0.000 1.121 35 G CA 0.768 45.909 45.100 0.067 0.000 0.758 35 G HN 0.225 nan 8.290 nan 0.000 0.559 36 K N 0.125 120.558 120.400 0.056 0.000 2.031 36 K HA 0.163 4.483 4.320 -0.000 0.000 0.205 36 K C 2.441 179.050 176.600 0.016 0.000 1.049 36 K CA 0.421 56.727 56.287 0.032 0.000 0.939 36 K CB -0.585 31.937 32.500 0.036 0.000 0.717 36 K HN 0.331 nan 8.250 nan 0.000 0.438 37 L N 1.039 122.295 121.223 0.054 0.000 2.313 37 L HA -0.076 4.264 4.340 -0.000 0.000 0.214 37 L C 2.116 178.934 176.870 -0.087 0.000 1.119 37 L CA 0.854 55.683 54.840 -0.018 0.000 0.809 37 L CB -0.447 41.621 42.059 0.015 0.000 0.933 37 L HN 0.186 nan 8.230 nan 0.000 0.449 38 T N -0.106 114.437 114.554 -0.017 0.000 2.770 38 T HA -0.067 4.283 4.350 -0.000 0.000 0.263 38 T C 2.039 176.698 174.700 -0.068 0.000 1.039 38 T CA 1.150 63.217 62.100 -0.056 0.000 1.142 38 T CB -0.123 68.768 68.868 0.039 0.000 0.868 38 T HN 0.390 nan 8.240 nan 0.000 0.435 39 A N 1.214 124.009 122.820 -0.042 0.000 1.972 39 A HA 0.016 4.336 4.320 -0.000 0.000 0.219 39 A C 2.259 179.786 177.584 -0.095 0.000 1.169 39 A CA 1.221 53.228 52.037 -0.050 0.000 0.635 39 A CB -0.791 18.193 19.000 -0.027 0.000 0.810 39 A HN 0.507 nan 8.150 nan 0.000 0.446 40 L N -0.559 120.581 121.223 -0.137 0.000 2.007 40 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 40 L C 2.315 178.999 176.870 -0.311 0.000 1.073 40 L CA 1.621 56.313 54.840 -0.246 0.000 0.744 40 L CB -0.261 41.621 42.059 -0.294 0.000 0.898 40 L HN 0.380 nan 8.230 nan 0.000 0.435 41 I N -0.045 120.359 120.570 -0.277 0.000 2.361 41 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 41 I C 2.541 178.556 176.117 -0.171 0.000 1.133 41 I CA 1.437 62.578 61.300 -0.266 0.000 1.413 41 I CB -0.469 37.388 38.000 -0.238 0.000 1.073 41 I HN 0.496 nan 8.210 nan 0.000 0.424 42 E N 0.586 120.712 120.200 -0.124 0.000 2.110 42 E HA -0.250 4.099 4.350 -0.000 0.000 0.193 42 E C 2.283 178.846 176.600 -0.062 0.000 0.988 42 E CA 1.561 57.919 56.400 -0.069 0.000 0.804 42 E CB 0.074 29.745 29.700 -0.048 0.000 0.745 42 E HN 0.338 nan 8.360 nan 0.000 0.458 43 S N -0.481 115.162 115.700 -0.095 0.000 2.371 43 S HA -0.065 4.405 4.470 -0.000 0.000 0.224 43 S C 1.946 176.517 174.600 -0.049 0.000 1.029 43 S CA 0.868 59.027 58.200 -0.068 0.000 0.978 43 S CB 0.031 63.179 63.200 -0.087 0.000 0.833 43 S HN 0.196 nan 8.310 nan 0.000 0.466 44 V N 1.849 121.668 119.914 -0.158 0.000 3.141 44 V HA 0.042 4.162 4.120 -0.000 0.000 0.265 44 V C 2.094 178.211 176.094 0.040 0.000 1.126 44 V CA 0.953 63.183 62.300 -0.116 0.000 1.141 44 V CB -0.501 30.966 31.823 -0.593 0.000 0.743 44 V HN 0.456 nan 8.190 nan 0.000 0.492 45 L N -0.829 120.398 121.223 0.007 0.000 2.072 45 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 45 L C 2.535 179.452 176.870 0.079 0.000 1.079 45 L CA 1.721 56.595 54.840 0.057 0.000 0.752 45 L CB -0.481 41.599 42.059 0.036 0.000 0.906 45 L HN 0.332 nan 8.230 nan 0.000 0.436 46 T N -1.462 113.128 114.554 0.061 0.000 2.735 46 T HA -0.156 4.194 4.350 -0.000 0.000 0.256 46 T C 1.897 176.641 174.700 0.074 0.000 1.042 46 T CA 1.858 63.992 62.100 0.056 0.000 1.147 46 T CB -0.370 68.519 68.868 0.035 0.000 0.865 46 T HN 0.499 nan 8.240 nan 0.000 0.421 47 T N 0.087 114.706 114.554 0.107 0.000 2.803 47 T HA -0.183 4.166 4.350 -0.000 0.000 0.269 47 T C 1.477 176.193 174.700 0.027 0.000 1.052 47 T CA 1.549 63.700 62.100 0.086 0.000 1.136 47 T CB -0.459 68.489 68.868 0.133 0.000 0.864 47 T HN 0.472 nan 8.240 nan 0.000 0.467 48 H N 0.137 119.238 119.070 0.052 0.000 2.652 48 H HA 0.426 4.981 4.556 -0.000 0.000 0.274 48 H C 0.676 175.988 175.328 -0.026 0.000 1.021 48 H CA -0.333 55.739 56.048 0.041 0.000 1.187 48 H CB 0.050 29.915 29.762 0.172 0.000 1.505 48 H HN 0.392 nan 8.280 nan 0.000 0.530 49 Q N 1.329 121.186 119.800 0.094 0.000 2.417 49 Q HA -0.132 4.208 4.340 -0.000 0.000 0.368 49 Q C -2.440 173.576 176.000 0.027 0.000 1.359 49 Q CA -0.321 55.511 55.803 0.049 0.000 1.122 49 Q CB -0.225 28.519 28.738 0.010 0.000 1.295 49 Q HN 0.339 nan 8.270 nan 0.000 0.337 50 P HA 0.051 nan 4.420 nan 0.000 0.284 50 P C 0.180 177.529 177.300 0.080 0.000 1.253 50 P CA -0.040 63.085 63.100 0.041 0.000 0.800 50 P CB 1.083 32.859 31.700 0.128 0.000 0.961 51 T N -0.395 114.212 114.554 0.089 0.000 2.640 51 T HA -0.074 4.276 4.350 -0.000 0.000 0.316 51 T C 0.988 175.758 174.700 0.116 0.000 1.036 51 T CA -0.212 61.965 62.100 0.130 0.000 1.009 51 T CB -0.052 68.885 68.868 0.115 0.000 1.017 51 T HN 0.524 nan 8.240 nan 0.000 0.530 52 W N 0.919 122.166 121.300 -0.088 0.000 2.355 52 W HA -0.071 4.588 4.660 -0.000 0.000 0.309 52 W C 1.748 178.168 176.519 -0.166 0.000 1.206 52 W CA 1.891 59.059 57.345 -0.295 0.000 1.284 52 W CB -0.626 28.568 29.460 -0.443 0.000 1.145 52 W HN 0.880 nan 8.180 nan 0.000 0.502 53 D N 0.105 120.570 120.400 0.108 0.000 2.117 53 D HA -0.220 4.420 4.640 -0.000 0.000 0.197 53 D C 1.665 177.929 176.300 -0.059 0.000 0.987 53 D CA 1.894 55.867 54.000 -0.045 0.000 0.829 53 D CB -0.436 40.453 40.800 0.149 0.000 0.961 53 D HN 0.056 nan 8.370 nan 0.000 0.460 54 D N -0.135 120.306 120.400 0.069 0.000 2.158 54 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 54 D C 1.980 178.394 176.300 0.189 0.000 0.995 54 D CA 0.674 54.796 54.000 0.202 0.000 0.846 54 D CB -0.521 40.337 40.800 0.097 0.000 0.941 54 D HN 0.286 nan 8.370 nan 0.000 0.456 55 C N 0.800 120.095 119.300 -0.008 0.000 2.432 55 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 55 C C 2.638 177.537 174.990 -0.152 0.000 1.249 55 C CA 0.329 59.317 59.018 -0.050 0.000 1.725 55 C CB -0.649 27.060 27.740 -0.051 0.000 2.028 55 C HN 0.365 nan 8.230 nan 0.000 0.477 56 Q N 0.804 120.393 119.800 -0.353 0.000 2.014 56 Q HA -0.227 4.113 4.340 -0.000 0.000 0.207 56 Q C 2.090 178.005 176.000 -0.142 0.000 0.993 56 Q CA 1.637 57.252 55.803 -0.312 0.000 0.850 56 Q CB -0.933 27.526 28.738 -0.466 0.000 0.916 56 Q HN 0.718 nan 8.270 nan 0.000 0.417 57 Q N 0.278 120.032 119.800 -0.078 0.000 2.045 57 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 57 Q C 2.289 178.229 176.000 -0.100 0.000 0.991 57 Q CA 1.263 57.044 55.803 -0.037 0.000 0.851 57 Q CB -0.382 28.398 28.738 0.070 0.000 0.911 57 Q HN 0.355 nan 8.270 nan 0.000 0.418 58 L N 0.576 121.741 121.223 -0.097 0.000 1.990 58 L HA -0.269 4.070 4.340 -0.000 0.000 0.213 58 L C 2.256 179.038 176.870 -0.147 0.000 1.072 58 L CA 1.333 56.052 54.840 -0.201 0.000 0.755 58 L CB -0.220 41.758 42.059 -0.134 0.000 0.889 58 L HN 0.273 nan 8.230 nan 0.000 0.432 59 L N -0.675 120.481 121.223 -0.111 0.000 1.994 59 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 59 L C 2.636 179.461 176.870 -0.075 0.000 1.071 59 L CA 1.346 56.126 54.840 -0.100 0.000 0.745 59 L CB -1.289 40.720 42.059 -0.082 0.000 0.892 59 L HN 0.399 nan 8.230 nan 0.000 0.431 60 G N -1.127 107.635 108.800 -0.065 0.000 2.499 60 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.221 60 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.221 60 G C 1.464 176.351 174.900 -0.021 0.000 1.109 60 G CA 1.587 46.666 45.100 -0.035 0.000 0.749 60 G HN 0.371 nan 8.290 nan 0.000 0.568 61 T N 0.211 114.737 114.554 -0.047 0.000 3.045 61 T HA 0.175 4.525 4.350 -0.000 0.000 0.239 61 T C 2.225 176.925 174.700 0.000 0.000 1.008 61 T CA -0.043 62.041 62.100 -0.026 0.000 1.143 61 T CB -0.039 68.755 68.868 -0.123 0.000 0.894 61 T HN 0.117 nan 8.240 nan 0.000 0.451 62 L N 0.527 121.728 121.223 -0.037 0.000 2.552 62 L HA 0.287 4.627 4.340 -0.000 0.000 0.227 62 L C 0.171 177.033 176.870 -0.014 0.000 1.146 62 L CA 0.582 55.407 54.840 -0.024 0.000 0.858 62 L CB -0.117 41.895 42.059 -0.079 0.000 0.969 62 L HN 0.147 nan 8.230 nan 0.000 0.451 63 L N -0.838 120.377 121.223 -0.014 0.000 2.370 63 L HA 0.331 4.671 4.340 -0.000 0.000 0.266 63 L C 0.308 177.201 176.870 0.038 0.000 1.002 63 L CA -0.749 54.099 54.840 0.014 0.000 0.818 63 L CB 2.275 44.318 42.059 -0.027 0.000 1.325 63 L HN -0.020 nan 8.230 nan 0.000 0.418 64 T N -1.333 113.260 114.554 0.066 0.000 2.930 64 T HA 0.099 4.449 4.350 -0.000 0.000 0.306 64 T C 1.368 176.100 174.700 0.052 0.000 1.045 64 T CA -0.012 62.123 62.100 0.058 0.000 1.134 64 T CB 1.413 70.320 68.868 0.065 0.000 0.961 64 T HN 0.770 nan 8.240 nan 0.000 0.545 65 G N 2.082 110.907 108.800 0.041 0.000 2.469 65 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 65 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 65 G C 1.155 176.082 174.900 0.046 0.000 1.136 65 G CA 1.001 46.125 45.100 0.039 0.000 0.759 65 G HN 0.846 nan 8.290 nan 0.000 0.562 66 E N 0.830 121.058 120.200 0.047 0.000 2.021 66 E HA -0.135 4.215 4.350 -0.000 0.000 0.200 66 E C 2.397 179.038 176.600 0.068 0.000 1.015 66 E CA 1.610 58.039 56.400 0.048 0.000 0.824 66 E CB -0.338 29.387 29.700 0.041 0.000 0.762 66 E HN 0.582 nan 8.360 nan 0.000 0.454 67 E N 0.606 120.864 120.200 0.098 0.000 2.106 67 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 67 E C 2.029 178.715 176.600 0.142 0.000 0.984 67 E CA 0.652 57.155 56.400 0.172 0.000 0.806 67 E CB -0.054 29.819 29.700 0.288 0.000 0.750 67 E HN 0.134 nan 8.360 nan 0.000 0.458 68 K N 0.998 121.446 120.400 0.080 0.000 1.987 68 K HA -0.281 4.039 4.320 -0.000 0.000 0.216 68 K C 2.315 178.947 176.600 0.053 0.000 1.051 68 K CA 1.773 58.086 56.287 0.042 0.000 0.942 68 K CB -0.056 32.460 32.500 0.028 0.000 0.722 68 K HN -0.088 nan 8.250 nan 0.000 0.444 69 Q N 0.278 120.112 119.800 0.056 0.000 2.226 69 Q HA -0.166 4.173 4.340 -0.000 0.000 0.204 69 Q C 2.080 178.109 176.000 0.048 0.000 0.975 69 Q CA 2.269 58.105 55.803 0.056 0.000 0.866 69 Q CB -0.251 28.517 28.738 0.050 0.000 0.915 69 Q HN 0.377 nan 8.270 nan 0.000 0.440 70 R N -0.520 120.013 120.500 0.055 0.000 2.092 70 R HA 0.013 4.353 4.340 -0.000 0.000 0.231 70 R C 2.360 178.685 176.300 0.042 0.000 1.119 70 R CA 1.423 57.553 56.100 0.050 0.000 0.970 70 R CB -1.413 28.928 30.300 0.069 0.000 0.864 70 R HN 0.229 nan 8.270 nan 0.000 0.440 71 V N 1.088 121.035 119.914 0.055 0.000 2.223 71 V HA -0.223 3.897 4.120 -0.000 0.000 0.244 71 V C 2.623 178.692 176.094 -0.042 0.000 1.045 71 V CA 2.035 64.344 62.300 0.016 0.000 1.000 71 V CB -0.562 31.248 31.823 -0.021 0.000 0.635 71 V HN 0.508 nan 8.190 nan 0.000 0.445 72 L N -0.739 120.488 121.223 0.007 0.000 2.011 72 L HA -0.313 4.027 4.340 -0.000 0.000 0.225 72 L C 2.405 179.195 176.870 -0.133 0.000 1.084 72 L CA 1.989 56.839 54.840 0.016 0.000 0.791 72 L CB -0.787 41.365 42.059 0.156 0.000 0.898 72 L HN 0.282 nan 8.230 nan 0.000 0.440 73 L N -0.674 120.517 121.223 -0.053 0.000 1.971 73 L HA -0.314 4.026 4.340 -0.000 0.000 0.215 73 L C 3.160 179.960 176.870 -0.117 0.000 1.072 73 L CA 2.143 56.945 54.840 -0.063 0.000 0.758 73 L CB -0.763 41.285 42.059 -0.017 0.000 0.889 73 L HN 0.488 nan 8.230 nan 0.000 0.433 74 E N -0.370 119.771 120.200 -0.099 0.000 2.160 74 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 74 E C 2.030 178.524 176.600 -0.178 0.000 0.991 74 E CA 1.549 57.890 56.400 -0.098 0.000 0.810 74 E CB -0.814 28.856 29.700 -0.049 0.000 0.742 74 E HN 0.702 nan 8.360 nan 0.000 0.466 75 A N 0.731 123.366 122.820 -0.307 0.000 1.929 75 A HA -0.102 4.217 4.320 -0.000 0.000 0.216 75 A C 2.346 179.551 177.584 -0.632 0.000 1.176 75 A CA 1.346 53.064 52.037 -0.531 0.000 0.628 75 A CB -0.202 18.279 19.000 -0.864 0.000 0.816 75 A HN 0.435 nan 8.150 nan 0.000 0.444 76 R N 0.295 120.455 120.500 -0.566 0.000 2.091 76 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 76 R C 2.002 178.206 176.300 -0.160 0.000 1.136 76 R CA 1.560 57.472 56.100 -0.313 0.000 0.959 76 R CB -0.444 29.769 30.300 -0.146 0.000 0.856 76 R HN 0.532 nan 8.270 nan 0.000 0.437 77 K N 0.735 121.054 120.400 -0.136 0.000 2.113 77 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 77 K C 1.992 178.550 176.600 -0.070 0.000 1.047 77 K CA 1.470 57.710 56.287 -0.079 0.000 0.928 77 K CB -0.201 32.260 32.500 -0.065 0.000 0.716 77 K HN 0.156 nan 8.250 nan 0.000 0.446 78 A N 1.545 124.303 122.820 -0.103 0.000 2.239 78 A HA 0.025 4.345 4.320 -0.000 0.000 0.209 78 A C 0.900 178.461 177.584 -0.038 0.000 1.171 78 A CA 0.192 52.186 52.037 -0.071 0.000 0.768 78 A CB -0.236 18.709 19.000 -0.092 0.000 0.790 78 A HN 0.016 nan 8.150 nan 0.000 0.478 79 V N 0.195 120.092 119.914 -0.028 0.000 2.763 79 V HA 0.439 4.559 4.120 -0.000 0.000 0.306 79 V C 0.967 177.078 176.094 0.028 0.000 1.059 79 V CA 0.647 62.961 62.300 0.023 0.000 1.138 79 V CB 0.378 32.230 31.823 0.049 0.000 0.940 79 V HN 0.782 nan 8.190 nan 0.000 0.489 88 Q N 1.724 121.536 119.800 0.020 0.000 2.103 88 Q HA 0.477 4.817 4.340 -0.000 0.000 0.219 88 Q C -0.459 175.556 176.000 0.025 0.000 0.784 88 Q CA 0.078 55.892 55.803 0.019 0.000 1.014 88 Q CB 0.318 29.064 28.738 0.013 0.000 1.183 88 Q HN 0.654 nan 8.270 nan 0.000 0.469 89 L N 2.306 123.546 121.223 0.029 0.000 2.530 89 L HA 0.139 4.478 4.340 -0.000 0.000 0.273 89 L C -1.589 175.304 176.870 0.038 0.000 1.141 89 L CA -1.106 53.753 54.840 0.031 0.000 0.905 89 L CB 0.384 42.462 42.059 0.032 0.000 1.202 89 L HN 0.094 nan 8.230 nan 0.000 0.473 90 P HA -0.241 nan 4.420 nan 0.000 0.215 90 P C 1.294 178.621 177.300 0.046 0.000 1.163 90 P CA 1.537 64.661 63.100 0.039 0.000 0.894 90 P CB 0.096 31.814 31.700 0.030 0.000 0.791 91 N N 0.118 118.841 118.700 0.039 0.000 2.060 91 N HA -0.248 4.492 4.740 -0.000 0.000 0.195 91 N C 1.662 177.208 175.510 0.059 0.000 1.028 91 N CA 1.952 55.026 53.050 0.042 0.000 0.861 91 N CB -0.746 37.762 38.487 0.034 0.000 1.029 91 N HN 0.136 nan 8.380 nan 0.000 0.428 92 E N -1.320 118.918 120.200 0.064 0.000 2.481 92 E HA 0.031 4.381 4.350 -0.000 0.000 0.195 92 E C 0.841 177.503 176.600 0.105 0.000 1.047 92 E CA 0.196 56.644 56.400 0.081 0.000 0.867 92 E CB 0.304 30.044 29.700 0.066 0.000 0.858 92 E HN 0.342 nan 8.360 nan 0.000 0.513 93 V N 0.462 120.438 119.914 0.103 0.000 3.471 93 V HA -0.023 4.097 4.120 -0.000 0.000 0.258 93 V C 0.859 177.060 176.094 0.177 0.000 1.192 93 V CA 0.762 63.143 62.300 0.135 0.000 1.116 93 V CB 0.205 32.088 31.823 0.101 0.000 0.792 93 V HN 0.114 nan 8.190 nan 0.000 0.459 94 D N 1.197 121.675 120.400 0.130 0.000 2.289 94 D HA 0.105 4.745 4.640 -0.000 0.000 0.207 94 D C 2.164 178.523 176.300 0.099 0.000 0.966 94 D CA 1.162 55.225 54.000 0.105 0.000 0.868 94 D CB 0.034 40.860 40.800 0.044 0.000 0.943 94 D HN 0.395 nan 8.370 nan 0.000 0.514 95 A N 0.590 123.491 122.820 0.135 0.000 1.929 95 A HA 0.148 4.468 4.320 -0.000 0.000 0.216 95 A C 2.153 179.927 177.584 0.317 0.000 1.176 95 A CA 1.636 53.776 52.037 0.172 0.000 0.628 95 A CB -0.335 18.770 19.000 0.176 0.000 0.816 95 A HN 0.217 nan 8.150 nan 0.000 0.444 96 A N -3.084 119.939 122.820 0.339 0.000 2.044 96 A HA 0.484 4.804 4.320 -0.000 0.000 0.213 96 A C 0.564 178.502 177.584 0.590 0.000 1.169 96 A CA 0.595 52.890 52.037 0.431 0.000 0.724 96 A CB 0.000 19.191 19.000 0.318 0.000 0.840 96 A HN 0.580 nan 8.150 nan 0.000 0.463 97 F N 0.552 120.703 119.950 0.335 0.000 2.824 97 F HA 0.307 4.834 4.527 -0.000 0.000 0.368 97 F C -2.888 173.083 175.800 0.285 0.000 1.398 97 F CA -2.081 56.129 58.000 0.351 0.000 1.142 97 F CB 1.640 40.723 39.000 0.139 0.000 1.997 97 F HN -0.052 nan 8.300 nan 0.000 0.598 98 P HA 0.184 nan 4.420 nan 0.000 0.276 98 P C 0.376 177.782 177.300 0.176 0.000 1.230 98 P CA -0.167 62.962 63.100 0.049 0.000 0.776 98 P CB 1.292 32.815 31.700 -0.295 0.000 0.888 99 L N 0.044 121.389 121.223 0.203 0.000 2.554 99 L HA 0.143 4.483 4.340 -0.000 0.000 0.226 99 L C 1.470 178.483 176.870 0.238 0.000 1.137 99 L CA 0.917 55.930 54.840 0.289 0.000 0.863 99 L CB -1.347 40.844 42.059 0.220 0.000 0.985 99 L HN 0.354 nan 8.230 nan 0.000 0.451 100 E N 1.220 121.415 120.200 -0.009 0.000 2.166 100 E HA 0.397 4.747 4.350 -0.000 0.000 0.275 100 E C 0.056 176.208 176.600 -0.746 0.000 0.941 100 E CA -1.066 55.222 56.400 -0.186 0.000 0.784 100 E CB 0.567 30.161 29.700 -0.175 0.000 1.115 100 E HN 0.298 nan 8.360 nan 0.000 0.399 101 R N 3.585 123.442 120.500 -1.072 0.000 3.209 101 R HA -0.044 4.296 4.340 -0.000 0.000 0.307 101 R C -1.830 173.800 176.300 -1.117 0.000 0.723 101 R CA -0.115 55.008 56.100 -1.629 0.000 1.087 101 R CB -0.231 29.692 30.300 -0.629 0.000 0.904 101 R HN 0.466 nan 8.270 nan 0.000 0.383 102 P HA 0.115 nan 4.420 nan 0.000 0.287 102 P C -0.502 176.341 177.300 -0.763 0.000 1.296 102 P CA -0.465 61.987 63.100 -1.080 0.000 0.811 102 P CB 0.646 31.337 31.700 -1.683 0.000 1.211 103 D N -2.026 118.028 120.400 -0.577 0.000 2.348 103 D HA -0.056 4.584 4.640 -0.000 0.000 0.216 103 D C 0.065 176.312 176.300 -0.089 0.000 0.970 103 D CA 0.256 54.095 54.000 -0.268 0.000 0.889 103 D CB -0.399 40.313 40.800 -0.148 0.000 0.912 103 D HN 0.246 nan 8.370 nan 0.000 0.524 104 W N 2.074 123.279 121.300 -0.159 0.000 2.231 104 W HA 0.212 4.871 4.660 -0.000 0.000 0.341 104 W C 0.690 177.179 176.519 -0.050 0.000 1.298 104 W CA -0.573 56.728 57.345 -0.074 0.000 1.266 104 W CB -0.102 29.330 29.460 -0.047 0.000 1.172 104 W HN -0.114 nan 8.180 nan 0.000 0.568 105 D N 2.515 123.027 120.400 0.187 0.000 2.425 105 D HA 0.064 4.704 4.640 -0.000 0.000 0.240 105 D C 0.640 176.951 176.300 0.019 0.000 1.080 105 D CA -0.612 53.394 54.000 0.010 0.000 0.836 105 D CB 0.878 41.641 40.800 -0.062 0.000 1.125 105 D HN 0.343 nan 8.370 nan 0.000 0.525 106 Y N 1.612 121.953 120.300 0.069 0.000 2.571 106 Y HA -0.049 4.501 4.550 -0.000 0.000 0.294 106 Y C 1.949 177.872 175.900 0.038 0.000 1.141 106 Y CA 1.181 59.317 58.100 0.060 0.000 1.308 106 Y CB -0.840 37.664 38.460 0.074 0.000 1.002 106 Y HN 0.264 nan 8.280 nan 0.000 0.551 107 T N -2.017 112.369 114.554 -0.281 0.000 2.951 107 T HA -0.050 4.299 4.350 -0.000 0.000 0.268 107 T C 1.176 175.845 174.700 -0.051 0.000 1.073 107 T CA 0.787 62.795 62.100 -0.152 0.000 1.134 107 T CB -1.109 67.607 68.868 -0.253 0.000 0.884 107 T HN 0.567 nan 8.240 nan 0.000 0.479 108 T N -0.880 113.645 114.554 -0.049 0.000 2.793 108 T HA 0.336 4.686 4.350 -0.000 0.000 0.299 108 T C 1.208 175.900 174.700 -0.014 0.000 1.038 108 T CA 0.121 62.206 62.100 -0.026 0.000 0.948 108 T CB 0.648 69.503 68.868 -0.021 0.000 1.231 108 T HN 0.056 nan 8.240 nan 0.000 0.538 109 T N -0.539 113.999 114.554 -0.026 0.000 3.039 109 T HA 0.147 4.497 4.350 -0.000 0.000 0.250 109 T C 1.863 176.514 174.700 -0.082 0.000 1.052 109 T CA 0.404 62.479 62.100 -0.043 0.000 1.125 109 T CB -0.225 68.617 68.868 -0.043 0.000 0.908 109 T HN 0.673 nan 8.240 nan 0.000 0.473 110 E N 0.864 121.020 120.200 -0.074 0.000 2.048 110 E HA -0.168 4.182 4.350 -0.000 0.000 0.202 110 E C 2.371 178.880 176.600 -0.152 0.000 1.021 110 E CA 1.359 57.692 56.400 -0.111 0.000 0.825 110 E CB -0.404 29.295 29.700 -0.001 0.000 0.756 110 E HN 0.489 nan 8.360 nan 0.000 0.454 111 G N 0.821 109.595 108.800 -0.044 0.000 2.459 111 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 111 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 111 G C 1.499 176.349 174.900 -0.082 0.000 1.183 111 G CA 0.933 46.020 45.100 -0.022 0.000 0.776 111 G HN 0.125 nan 8.290 nan 0.000 0.552 112 R N 0.204 120.682 120.500 -0.036 0.000 2.091 112 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 112 R C 2.469 178.715 176.300 -0.089 0.000 1.136 112 R CA 1.458 57.546 56.100 -0.019 0.000 0.959 112 R CB -0.330 29.972 30.300 0.004 0.000 0.856 112 R HN 0.277 nan 8.270 nan 0.000 0.437 113 N N -0.134 118.468 118.700 -0.162 0.000 2.188 113 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 113 N C 1.625 176.956 175.510 -0.299 0.000 1.018 113 N CA 1.093 54.015 53.050 -0.213 0.000 0.858 113 N CB -0.387 37.948 38.487 -0.253 0.000 0.989 113 N HN 0.323 nan 8.380 nan 0.000 0.426 114 H N 0.613 119.407 119.070 -0.459 0.000 2.389 114 H HA 0.071 4.627 4.556 -0.000 0.000 0.299 114 H C 2.147 177.059 175.328 -0.694 0.000 1.081 114 H CA 0.674 56.215 56.048 -0.845 0.000 1.345 114 H CB -0.181 28.415 29.762 -1.942 0.000 1.393 114 H HN 0.178 nan 8.280 nan 0.000 0.520 115 L N -0.205 120.836 121.223 -0.303 0.000 2.093 115 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 115 L C 2.613 179.533 176.870 0.083 0.000 1.085 115 L CA 0.506 55.348 54.840 0.003 0.000 0.755 115 L CB -0.295 41.816 42.059 0.086 0.000 0.904 115 L HN 0.058 nan 8.230 nan 0.000 0.435 116 V N 0.069 119.992 119.914 0.015 0.000 2.233 116 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 116 V C 2.406 178.547 176.094 0.080 0.000 1.050 116 V CA 1.885 64.210 62.300 0.041 0.000 1.010 116 V CB -0.536 31.286 31.823 -0.001 0.000 0.637 116 V HN 0.331 nan 8.190 nan 0.000 0.444 117 L N -0.694 120.562 121.223 0.055 0.000 2.079 117 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 117 L C 2.253 179.264 176.870 0.235 0.000 1.081 117 L CA 2.037 56.946 54.840 0.115 0.000 0.752 117 L CB -1.019 41.099 42.059 0.098 0.000 0.896 117 L HN 0.477 nan 8.230 nan 0.000 0.433 118 Y N 0.258 120.654 120.300 0.160 0.000 2.181 118 Y HA -0.253 4.297 4.550 -0.000 0.000 0.288 118 Y C 2.637 178.693 175.900 0.260 0.000 1.146 118 Y CA 1.932 60.192 58.100 0.265 0.000 1.164 118 Y CB -0.049 38.596 38.460 0.308 0.000 0.982 118 Y HN 0.157 nan 8.280 nan 0.000 0.515 119 R N -0.298 120.414 120.500 0.354 0.000 2.115 119 R HA -0.129 4.211 4.340 -0.000 0.000 0.226 119 R C 2.240 178.621 176.300 0.136 0.000 1.100 119 R CA 1.499 57.742 56.100 0.238 0.000 0.980 119 R CB -0.277 30.142 30.300 0.198 0.000 0.875 119 R HN 0.508 nan 8.270 nan 0.000 0.445 120 Q N 0.504 120.377 119.800 0.122 0.000 2.119 120 Q HA -0.106 4.234 4.340 -0.000 0.000 0.201 120 Q C 2.146 178.183 176.000 0.060 0.000 0.972 120 Q CA 1.161 57.010 55.803 0.076 0.000 0.847 120 Q CB -0.030 28.748 28.738 0.067 0.000 0.903 120 Q HN 0.351 nan 8.270 nan 0.000 0.433 121 L N 0.280 121.558 121.223 0.091 0.000 2.044 121 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 121 L C 2.389 179.250 176.870 -0.016 0.000 1.075 121 L CA 0.572 55.432 54.840 0.034 0.000 0.747 121 L CB -0.439 41.672 42.059 0.087 0.000 0.903 121 L HN 0.290 nan 8.230 nan 0.000 0.435 122 L N 0.072 121.350 121.223 0.093 0.000 1.997 122 L HA -0.296 4.044 4.340 -0.000 0.000 0.216 122 L C 2.627 179.492 176.870 -0.009 0.000 1.074 122 L CA 1.820 56.694 54.840 0.056 0.000 0.763 122 L CB -0.265 41.843 42.059 0.082 0.000 0.890 122 L HN 0.304 nan 8.230 nan 0.000 0.434 123 L N -0.110 121.116 121.223 0.005 0.000 2.191 123 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 123 L C 2.478 179.337 176.870 -0.018 0.000 1.103 123 L CA 1.889 56.722 54.840 -0.012 0.000 0.769 123 L CB -0.684 41.376 42.059 0.002 0.000 0.908 123 L HN 0.211 nan 8.230 nan 0.000 0.438 124 A N -0.534 122.272 122.820 -0.023 0.000 1.930 124 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 124 A C 2.288 179.845 177.584 -0.045 0.000 1.175 124 A CA 1.234 53.251 52.037 -0.032 0.000 0.627 124 A CB -1.439 17.535 19.000 -0.043 0.000 0.815 124 A HN 0.498 nan 8.150 nan 0.000 0.443 125 G N 0.286 109.039 108.800 -0.079 0.000 2.604 125 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 125 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 125 G C 1.336 176.227 174.900 -0.014 0.000 1.265 125 G CA 1.226 46.276 45.100 -0.084 0.000 0.804 125 G HN 0.296 nan 8.290 nan 0.000 0.579 126 L N 0.733 121.929 121.223 -0.045 0.000 2.040 126 L HA -0.293 4.047 4.340 -0.000 0.000 0.228 126 L C 2.996 179.941 176.870 0.126 0.000 1.092 126 L CA 2.176 56.991 54.840 -0.042 0.000 0.805 126 L CB -1.352 40.620 42.059 -0.144 0.000 0.905 126 L HN 0.396 nan 8.230 nan 0.000 0.443 127 Q N -1.589 118.245 119.800 0.058 0.000 2.079 127 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 127 Q C 2.027 178.067 176.000 0.066 0.000 0.974 127 Q CA 1.339 57.182 55.803 0.067 0.000 0.840 127 Q CB -0.090 28.664 28.738 0.027 0.000 0.898 127 Q HN 0.567 nan 8.270 nan 0.000 0.430 128 N N 1.030 119.755 118.700 0.043 0.000 2.028 128 N HA -0.117 4.623 4.740 -0.000 0.000 0.194 128 N C 1.256 176.794 175.510 0.047 0.000 1.050 128 N CA 1.535 54.601 53.050 0.027 0.000 0.848 128 N CB -0.512 37.974 38.487 -0.002 0.000 1.038 128 N HN 0.194 nan 8.380 nan 0.000 0.423 129 A N -0.092 122.779 122.820 0.086 0.000 2.247 129 A HA 0.245 4.564 4.320 -0.000 0.000 0.205 129 A C 1.814 179.431 177.584 0.054 0.000 1.261 129 A CA 1.032 53.123 52.037 0.091 0.000 0.853 129 A CB -0.980 18.101 19.000 0.135 0.000 0.793 129 A HN 0.384 nan 8.150 nan 0.000 0.487 130 G N -0.652 108.173 108.800 0.042 0.000 2.599 130 G HA2 0.329 4.289 3.960 -0.000 0.000 0.210 130 G HA3 0.329 4.289 3.960 -0.000 0.000 0.210 130 G C 1.136 175.977 174.900 -0.099 0.000 1.177 130 G CA 0.642 45.661 45.100 -0.134 0.000 0.835 130 G HN 0.845 nan 8.290 nan 0.000 0.575 131 R N 0.000 120.478 120.500 -0.037 0.000 2.786 131 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 131 R CA 0.000 56.081 56.100 -0.033 0.000 0.921 131 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535