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 2dd4_1_D DATA FIRST_RESID 8 DATA SEQUENCE PVWDRTHHAK MATGIGDPQC FKGMAGKSKF NVGDRVRIKD LPDLFYTRTM DATA SEQUENCE TYTRGATGTI VRLVYESPAA EDEAFGNEEN VEWFYSIVFA QKDLWPEYSD DATA SEQUENCE TFANDTLETE IPERYLEKA 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.221 177.300 -0.131 0.000 1.155 8 P CA 0.000 63.026 63.100 -0.124 0.000 0.800 8 P CB 0.000 31.654 31.700 -0.076 0.000 0.726 9 V N 2.061 121.839 119.914 -0.228 0.000 2.555 9 V HA 0.526 4.646 4.120 -0.000 0.000 0.302 9 V C -0.704 175.225 176.094 -0.276 0.000 1.038 9 V CA -0.301 61.921 62.300 -0.131 0.000 0.887 9 V CB 2.061 33.854 31.823 -0.050 0.000 0.991 9 V HN 0.507 nan 8.190 nan 0.000 0.434 10 W N 1.895 123.198 121.300 0.004 0.000 2.433 10 W HA 0.434 5.094 4.660 -0.000 0.000 0.315 10 W C 0.188 176.716 176.519 0.016 0.000 1.087 10 W CA -0.589 56.760 57.345 0.008 0.000 1.205 10 W CB 0.717 30.180 29.460 0.005 0.000 1.288 10 W HN 0.457 nan 8.180 nan 0.000 0.504 11 D N 3.072 123.593 120.400 0.202 0.000 2.344 11 D HA 0.087 4.727 4.640 -0.000 0.000 0.253 11 D C 0.798 177.212 176.300 0.189 0.000 1.255 11 D CA 0.174 54.267 54.000 0.154 0.000 0.894 11 D CB 0.735 41.602 40.800 0.111 0.000 1.067 11 D HN 0.453 nan 8.370 nan 0.000 0.492 12 R N 1.499 122.090 120.500 0.152 0.000 2.317 12 R HA 0.025 4.365 4.340 -0.000 0.000 0.208 12 R C 1.506 177.873 176.300 0.112 0.000 0.914 12 R CA 0.481 56.657 56.100 0.126 0.000 1.060 12 R CB 0.436 30.789 30.300 0.090 0.000 1.015 12 R HN 0.438 nan 8.270 nan 0.000 0.498 13 T N -3.843 110.783 114.554 0.120 0.000 2.990 13 T HA -0.012 4.338 4.350 -0.000 0.000 0.250 13 T C 1.507 176.269 174.700 0.103 0.000 1.041 13 T CA 0.036 62.190 62.100 0.090 0.000 1.010 13 T CB -0.029 68.877 68.868 0.063 0.000 1.003 13 T HN 0.187 nan 8.240 nan 0.000 0.499 14 H N 1.707 120.820 119.070 0.072 0.000 2.252 14 H HA -0.210 4.346 4.556 -0.000 0.000 0.292 14 H C 2.211 177.583 175.328 0.073 0.000 1.082 14 H CA 2.639 58.729 56.048 0.071 0.000 1.229 14 H CB -0.839 28.980 29.762 0.096 0.000 1.353 14 H HN 0.549 nan 8.280 nan 0.000 0.488 15 H N -0.210 118.780 119.070 -0.133 0.000 2.289 15 H HA -0.112 4.444 4.556 -0.000 0.000 0.296 15 H C 2.257 177.474 175.328 -0.186 0.000 1.091 15 H CA 2.320 58.253 56.048 -0.191 0.000 1.274 15 H CB -0.755 28.995 29.762 -0.020 0.000 1.364 15 H HN 0.487 nan 8.280 nan 0.000 0.490 16 A N 0.817 123.581 122.820 -0.093 0.000 1.883 16 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 16 A C 2.281 179.752 177.584 -0.187 0.000 1.186 16 A CA 2.002 53.958 52.037 -0.135 0.000 0.624 16 A CB -0.461 18.519 19.000 -0.032 0.000 0.822 16 A HN 0.527 nan 8.150 nan 0.000 0.444 17 K N -1.188 119.117 120.400 -0.159 0.000 2.147 17 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 17 K C 2.123 178.597 176.600 -0.211 0.000 1.049 17 K CA 1.664 57.864 56.287 -0.145 0.000 0.936 17 K CB -0.245 32.202 32.500 -0.089 0.000 0.722 17 K HN 0.689 nan 8.250 nan 0.000 0.446 18 M N -0.263 119.136 119.600 -0.335 0.000 2.236 18 M HA -0.010 4.470 4.480 -0.000 0.000 0.266 18 M C 1.840 177.902 176.300 -0.396 0.000 1.070 18 M CA 1.422 56.496 55.300 -0.376 0.000 1.137 18 M CB 0.195 32.486 32.600 -0.516 0.000 1.378 18 M HN 0.087 nan 8.290 nan 0.000 0.426 19 A N -0.354 122.181 122.820 -0.474 0.000 2.169 19 A HA 0.192 4.512 4.320 -0.000 0.000 0.210 19 A C 0.895 178.314 177.584 -0.275 0.000 1.168 19 A CA 0.212 51.989 52.037 -0.434 0.000 0.813 19 A CB -0.553 18.086 19.000 -0.603 0.000 0.861 19 A HN 0.431 nan 8.150 nan 0.000 0.481 20 T N 0.632 115.051 114.554 -0.224 0.000 2.905 20 T HA 0.373 4.723 4.350 -0.000 0.000 0.299 20 T C 1.436 176.061 174.700 -0.124 0.000 1.024 20 T CA 1.232 63.244 62.100 -0.146 0.000 1.151 20 T CB 0.479 69.279 68.868 -0.113 0.000 0.987 20 T HN 1.360 nan 8.240 nan 0.000 0.535 21 G N 2.443 111.184 108.800 -0.099 0.000 2.189 21 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.267 21 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.267 21 G C 0.691 175.537 174.900 -0.090 0.000 0.975 21 G CA 0.617 45.669 45.100 -0.082 0.000 0.644 21 G HN 0.726 nan 8.290 nan 0.000 0.537 22 I N -0.596 119.903 120.570 -0.119 0.000 4.046 22 I HA 0.506 4.676 4.170 -0.000 0.000 0.285 22 I C 1.419 177.457 176.117 -0.132 0.000 1.183 22 I CA 0.645 61.870 61.300 -0.126 0.000 1.337 22 I CB 0.654 38.557 38.000 -0.162 0.000 1.478 22 I HN 1.064 nan 8.210 nan 0.000 0.452 23 G N 1.783 110.486 108.800 -0.162 0.000 2.663 23 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.686 23 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.686 23 G C -1.606 173.182 174.900 -0.187 0.000 1.288 23 G CA -0.623 44.389 45.100 -0.146 0.000 0.836 23 G HN 0.198 nan 8.290 nan 0.000 0.584 24 D N 0.300 120.618 120.400 -0.136 0.000 2.505 24 D HA 0.631 5.271 4.640 -0.000 0.000 0.249 24 D C -0.719 175.502 176.300 -0.131 0.000 1.082 24 D CA -1.700 52.236 54.000 -0.107 0.000 0.839 24 D CB 1.945 42.756 40.800 0.019 0.000 1.317 24 D HN 0.203 nan 8.370 nan 0.000 0.497 25 P HA 0.039 nan 4.420 nan 0.000 0.253 25 P C 0.672 177.940 177.300 -0.053 0.000 1.260 25 P CA 0.205 63.278 63.100 -0.045 0.000 0.800 25 P CB 0.735 32.279 31.700 -0.259 0.000 1.162 26 Q N 0.414 120.143 119.800 -0.118 0.000 2.173 26 Q HA -0.185 4.155 4.340 -0.000 0.000 0.208 26 Q C 2.294 178.192 176.000 -0.171 0.000 0.989 26 Q CA 2.309 58.048 55.803 -0.106 0.000 0.872 26 Q CB -1.525 27.153 28.738 -0.101 0.000 0.909 26 Q HN 0.542 nan 8.270 nan 0.000 0.420 27 C N -1.418 117.681 119.300 -0.336 0.000 2.443 27 C HA 0.012 4.472 4.460 -0.000 0.000 0.290 27 C C 1.484 176.153 174.990 -0.535 0.000 1.476 27 C CA -0.258 58.468 59.018 -0.488 0.000 1.772 27 C CB -1.419 25.905 27.740 -0.693 0.000 1.714 27 C HN 0.259 nan 8.230 nan 0.000 0.562 28 F N 0.678 120.576 119.950 -0.086 0.000 2.678 28 F HA 0.349 4.876 4.527 -0.000 0.000 0.305 28 F C 1.255 176.988 175.800 -0.111 0.000 1.090 28 F CA -0.701 57.251 58.000 -0.080 0.000 1.272 28 F CB -0.343 38.611 39.000 -0.077 0.000 1.060 28 F HN 0.072 nan 8.300 nan 0.000 0.576 29 K N 0.623 121.032 120.400 0.016 0.000 2.524 29 K HA 0.246 4.566 4.320 -0.000 0.000 0.279 29 K C 1.397 177.982 176.600 -0.026 0.000 0.993 29 K CA 1.202 57.470 56.287 -0.032 0.000 1.030 29 K CB 0.087 32.578 32.500 -0.015 0.000 0.891 29 K HN 0.441 nan 8.250 nan 0.000 0.488 30 G N 3.706 112.473 108.800 -0.055 0.000 2.205 30 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.261 30 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.261 30 G C 0.724 175.624 174.900 -0.001 0.000 0.980 30 G CA 0.627 45.729 45.100 0.003 0.000 0.632 30 G HN 0.659 nan 8.290 nan 0.000 0.533 31 M N 0.325 119.911 119.600 -0.022 0.000 2.558 31 M HA 0.324 4.804 4.480 -0.000 0.000 0.255 31 M C 2.562 178.850 176.300 -0.021 0.000 1.113 31 M CA 1.291 56.597 55.300 0.011 0.000 1.097 31 M CB 0.163 32.807 32.600 0.073 0.000 1.426 31 M HN 0.448 nan 8.290 nan 0.000 0.488 32 A N 0.447 123.194 122.820 -0.122 0.000 2.218 32 A HA 0.470 4.790 4.320 -0.000 0.000 0.209 32 A C 1.386 179.022 177.584 0.087 0.000 1.168 32 A CA 0.724 52.696 52.037 -0.109 0.000 0.804 32 A CB -0.547 18.174 19.000 -0.465 0.000 0.834 32 A HN 0.537 nan 8.150 nan 0.000 0.482 33 G N -0.058 108.821 108.800 0.131 0.000 2.562 33 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.250 33 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.250 33 G C 0.036 175.162 174.900 0.377 0.000 1.269 33 G CA 0.104 45.326 45.100 0.202 0.000 0.919 33 G HN 0.739 nan 8.290 nan 0.000 0.574 34 K N 0.756 121.303 120.400 0.246 0.000 2.350 34 K HA 0.467 4.787 4.320 -0.000 0.000 0.279 34 K C 1.177 177.881 176.600 0.172 0.000 1.027 34 K CA 0.390 56.787 56.287 0.183 0.000 0.969 34 K CB 0.207 32.748 32.500 0.068 0.000 0.954 34 K HN 1.040 nan 8.250 nan 0.000 0.474 35 S N 2.981 118.631 115.700 -0.084 0.000 2.576 35 S HA 0.059 4.529 4.470 -0.000 0.000 0.276 35 S C 0.882 175.420 174.600 -0.103 0.000 1.339 35 S CA -0.462 57.592 58.200 -0.243 0.000 1.039 35 S CB 1.610 64.319 63.200 -0.818 0.000 0.902 35 S HN 0.827 nan 8.310 nan 0.000 0.516 36 K N 0.623 120.979 120.400 -0.073 0.000 2.228 36 K HA 0.148 4.468 4.320 -0.000 0.000 0.202 36 K C -0.705 175.445 176.600 -0.751 0.000 1.051 36 K CA 0.623 56.647 56.287 -0.439 0.000 0.960 36 K CB 0.028 32.169 32.500 -0.599 0.000 0.743 36 K HN 0.662 nan 8.250 nan 0.000 0.458 37 F N -0.537 119.408 119.950 -0.007 0.000 2.631 37 F HA 0.395 4.921 4.527 -0.000 0.000 0.328 37 F C -0.488 175.307 175.800 -0.008 0.000 1.067 37 F CA -1.106 56.828 58.000 -0.110 0.000 0.969 37 F CB 1.656 40.411 39.000 -0.408 0.000 1.332 37 F HN -0.185 nan 8.300 nan 0.000 0.490 38 N N -1.316 117.480 118.700 0.160 0.000 2.455 38 N HA 0.553 5.293 4.740 -0.000 0.000 0.278 38 N C -1.676 173.866 175.510 0.052 0.000 1.291 38 N CA -0.856 52.237 53.050 0.073 0.000 0.780 38 N CB 1.951 40.439 38.487 0.001 0.000 1.520 38 N HN 0.222 nan 8.380 nan 0.000 0.486 39 V N 1.153 121.084 119.914 0.027 0.000 2.681 39 V HA 0.164 4.284 4.120 -0.000 0.000 0.306 39 V C 1.521 177.608 176.094 -0.010 0.000 1.077 39 V CA 1.962 64.267 62.300 0.009 0.000 1.224 39 V CB -0.053 31.769 31.823 -0.001 0.000 0.879 39 V HN 1.055 nan 8.190 nan 0.000 0.494 40 G N 3.656 112.439 108.800 -0.029 0.000 2.258 40 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.233 40 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.233 40 G C -0.033 174.835 174.900 -0.052 0.000 1.006 40 G CA 0.046 45.123 45.100 -0.038 0.000 0.620 40 G HN 0.688 nan 8.290 nan 0.000 0.511 41 D N 1.444 121.813 120.400 -0.053 0.000 2.455 41 D HA 0.400 5.039 4.640 -0.000 0.000 0.241 41 D C 0.867 177.082 176.300 -0.143 0.000 1.138 41 D CA 0.184 54.143 54.000 -0.069 0.000 0.877 41 D CB 0.470 41.252 40.800 -0.029 0.000 1.187 41 D HN 0.160 nan 8.370 nan 0.000 0.451 42 R N 1.529 121.951 120.500 -0.129 0.000 2.221 42 R HA 0.384 4.724 4.340 -0.000 0.000 0.327 42 R C -0.442 175.728 176.300 -0.215 0.000 1.033 42 R CA -0.611 55.395 56.100 -0.156 0.000 0.887 42 R CB 0.824 31.064 30.300 -0.099 0.000 1.057 42 R HN 0.271 nan 8.270 nan 0.000 0.455 43 V N 0.168 119.913 119.914 -0.282 0.000 2.962 43 V HA 0.640 4.760 4.120 -0.000 0.000 0.313 43 V C -0.128 175.841 176.094 -0.207 0.000 1.099 43 V CA -1.283 60.808 62.300 -0.349 0.000 0.971 43 V CB 2.572 34.019 31.823 -0.627 0.000 1.028 43 V HN 0.690 nan 8.190 nan 0.000 0.430 44 R N 2.303 122.707 120.500 -0.160 0.000 2.532 44 R HA 0.716 5.056 4.340 -0.000 0.000 0.295 44 R C -1.043 175.225 176.300 -0.053 0.000 0.968 44 R CA -0.896 55.164 56.100 -0.066 0.000 0.916 44 R CB 1.636 31.906 30.300 -0.050 0.000 1.124 44 R HN 0.872 nan 8.270 nan 0.000 0.463 45 I N 4.664 125.234 120.570 -0.000 0.000 2.312 45 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 45 I C 0.252 176.383 176.117 0.023 0.000 1.031 45 I CA -0.327 60.983 61.300 0.017 0.000 1.293 45 I CB 1.190 39.191 38.000 0.003 0.000 1.403 45 I HN 0.403 nan 8.210 nan 0.000 0.484 46 K N 4.284 124.720 120.400 0.060 0.000 2.350 46 K HA 0.046 4.366 4.320 -0.000 0.000 0.279 46 K C -0.158 176.491 176.600 0.081 0.000 1.027 46 K CA -0.353 55.959 56.287 0.042 0.000 0.969 46 K CB 0.654 33.160 32.500 0.009 0.000 0.954 46 K HN 0.428 nan 8.250 nan 0.000 0.474 47 D N 4.374 124.792 120.400 0.030 0.000 2.713 47 D HA 0.083 4.723 4.640 -0.000 0.000 0.229 47 D C -0.264 176.052 176.300 0.027 0.000 1.136 47 D CA -0.146 53.872 54.000 0.031 0.000 1.010 47 D CB -0.343 40.455 40.800 -0.003 0.000 1.084 47 D HN 0.295 nan 8.370 nan 0.000 0.495 48 L N 1.843 123.098 121.223 0.054 0.000 2.467 48 L HA 0.281 4.621 4.340 -0.000 0.000 0.270 48 L C -1.509 175.369 176.870 0.014 0.000 1.205 48 L CA -1.783 53.044 54.840 -0.021 0.000 0.828 48 L CB -0.095 41.856 42.059 -0.181 0.000 1.101 48 L HN 0.143 nan 8.230 nan 0.000 0.479 49 P HA -0.047 nan 4.420 nan 0.000 0.264 49 P C -0.519 176.780 177.300 -0.001 0.000 1.183 49 P CA 0.116 63.199 63.100 -0.030 0.000 0.763 49 P CB 0.355 32.019 31.700 -0.061 0.000 0.807 50 D N 2.158 122.555 120.400 -0.005 0.000 2.402 50 D HA 0.042 4.682 4.640 -0.000 0.000 0.216 50 D C 0.355 176.660 176.300 0.008 0.000 1.128 50 D CA -0.334 53.681 54.000 0.025 0.000 0.833 50 D CB -0.515 40.297 40.800 0.020 0.000 0.971 50 D HN 0.094 nan 8.370 nan 0.000 0.503 51 L N 1.010 122.176 121.223 -0.095 0.000 2.640 51 L HA 0.005 4.345 4.340 -0.000 0.000 0.280 51 L C 0.304 177.098 176.870 -0.128 0.000 1.229 51 L CA 0.774 55.442 54.840 -0.286 0.000 0.919 51 L CB -0.653 41.069 42.059 -0.562 0.000 1.168 51 L HN 0.069 nan 8.230 nan 0.000 0.496 52 F N 2.163 122.202 119.950 0.148 0.000 2.568 52 F HA -0.331 4.196 4.527 -0.000 0.000 0.650 52 F C 0.056 176.108 175.800 0.420 0.000 0.492 52 F CA 1.848 59.994 58.000 0.244 0.000 0.801 52 F CB -1.896 37.225 39.000 0.202 0.000 1.661 52 F HN 0.631 nan 8.300 nan 0.000 0.261 53 Y N -0.941 119.586 120.300 0.378 0.000 2.573 53 Y HA 0.489 5.039 4.550 -0.000 0.000 0.328 53 Y C -0.390 175.649 175.900 0.231 0.000 1.170 53 Y CA -0.563 57.720 58.100 0.305 0.000 1.078 53 Y CB 1.748 40.456 38.460 0.413 0.000 1.341 53 Y HN 0.179 nan 8.280 nan 0.000 0.459 54 T N 4.133 118.424 114.554 -0.438 0.000 2.907 54 T HA 0.460 4.810 4.350 -0.000 0.000 0.344 54 T C -1.024 173.373 174.700 -0.504 0.000 1.675 54 T CA -0.644 61.270 62.100 -0.310 0.000 1.076 54 T CB 1.132 69.959 68.868 -0.067 0.000 1.483 54 T HN 0.771 nan 8.240 nan 0.000 0.487 55 R N 1.462 121.760 120.500 -0.336 0.000 2.596 55 R HA 0.236 4.576 4.340 -0.000 0.000 0.369 55 R C -0.372 175.774 176.300 -0.257 0.000 1.042 55 R CA -0.239 55.706 56.100 -0.258 0.000 1.120 55 R CB 0.957 31.180 30.300 -0.129 0.000 1.353 55 R HN 0.493 nan 8.270 nan 0.000 0.564 56 T N 2.234 116.554 114.554 -0.390 0.000 3.029 56 T HA 0.274 4.624 4.350 -0.000 0.000 0.346 56 T C 0.021 174.475 174.700 -0.411 0.000 1.211 56 T CA -0.592 61.188 62.100 -0.533 0.000 1.009 56 T CB 0.497 68.695 68.868 -1.116 0.000 1.084 56 T HN -0.066 nan 8.240 nan 0.000 0.536 57 M N 1.893 121.251 119.600 -0.403 0.000 2.219 57 M HA -0.000 4.480 4.480 -0.000 0.000 0.340 57 M C 1.964 178.015 176.300 -0.415 0.000 1.135 57 M CA 0.642 55.692 55.300 -0.418 0.000 0.976 57 M CB -0.282 31.907 32.600 -0.685 0.000 1.713 57 M HN 0.398 nan 8.290 nan 0.000 0.457 58 T N 1.578 116.008 114.554 -0.207 0.000 2.759 58 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 58 T C 1.346 175.969 174.700 -0.129 0.000 1.042 58 T CA 1.982 64.009 62.100 -0.121 0.000 1.140 58 T CB -0.573 68.288 68.868 -0.013 0.000 0.864 58 T HN 0.762 nan 8.240 nan 0.000 0.455 59 Y N 2.309 122.560 120.300 -0.082 0.000 2.569 59 Y HA -0.028 4.522 4.550 -0.000 0.000 0.293 59 Y C 2.242 177.911 175.900 -0.385 0.000 1.144 59 Y CA 0.966 58.967 58.100 -0.165 0.000 1.321 59 Y CB -1.460 37.014 38.460 0.025 0.000 0.982 59 Y HN 0.256 nan 8.280 nan 0.000 0.558 60 T N -2.843 111.360 114.554 -0.585 0.000 3.037 60 T HA 0.193 4.543 4.350 -0.000 0.000 0.252 60 T C 0.788 175.247 174.700 -0.401 0.000 1.073 60 T CA -0.474 61.239 62.100 -0.645 0.000 1.091 60 T CB -0.137 68.299 68.868 -0.719 0.000 0.935 60 T HN 0.014 nan 8.240 nan 0.000 0.488 61 R N 1.901 122.239 120.500 -0.270 0.000 2.504 61 R HA 0.346 4.686 4.340 -0.000 0.000 0.291 61 R C 1.697 177.921 176.300 -0.127 0.000 0.974 61 R CA 0.687 56.697 56.100 -0.151 0.000 1.077 61 R CB -1.137 29.104 30.300 -0.097 0.000 0.926 61 R HN 0.633 nan 8.270 nan 0.000 0.407 62 G N 0.451 109.201 108.800 -0.083 0.000 2.179 62 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 62 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 62 G C 0.319 175.175 174.900 -0.073 0.000 0.977 62 G CA 0.357 45.417 45.100 -0.066 0.000 0.641 62 G HN 0.923 nan 8.290 nan 0.000 0.533 63 A N -0.371 122.383 122.820 -0.110 0.000 2.286 63 A HA 0.798 5.118 4.320 -0.000 0.000 0.286 63 A C 0.419 178.053 177.584 0.083 0.000 1.097 63 A CA 0.819 52.806 52.037 -0.084 0.000 0.821 63 A CB 0.840 19.664 19.000 -0.293 0.000 1.076 63 A HN 0.684 nan 8.150 nan 0.000 0.490 64 T N 0.477 115.103 114.554 0.120 0.000 2.823 64 T HA 0.675 5.025 4.350 -0.000 0.000 0.279 64 T C 0.328 175.102 174.700 0.122 0.000 0.998 64 T CA 0.238 62.394 62.100 0.094 0.000 0.994 64 T CB 1.633 70.502 68.868 0.003 0.000 0.960 64 T HN 1.152 nan 8.240 nan 0.000 0.448 65 G N 0.977 109.707 108.800 -0.116 0.000 2.949 65 G HA2 0.653 4.613 3.960 -0.000 0.000 0.285 65 G HA3 0.653 4.613 3.960 -0.000 0.000 0.285 65 G C -1.214 173.464 174.900 -0.371 0.000 1.395 65 G CA -0.643 44.186 45.100 -0.452 0.000 0.901 65 G HN 0.592 nan 8.290 nan 0.000 0.519 66 T N 1.065 115.394 114.554 -0.375 0.000 2.792 66 T HA 0.437 4.787 4.350 -0.000 0.000 0.280 66 T C 0.271 174.824 174.700 -0.244 0.000 0.990 66 T CA -0.115 61.834 62.100 -0.250 0.000 0.960 66 T CB 1.082 69.852 68.868 -0.163 0.000 0.939 66 T HN 0.345 nan 8.240 nan 0.000 0.439 67 I N 3.720 124.168 120.570 -0.203 0.000 2.533 67 I HA 0.057 4.227 4.170 -0.000 0.000 0.284 67 I C 1.423 177.500 176.117 -0.066 0.000 1.109 67 I CA 0.044 61.267 61.300 -0.128 0.000 1.412 67 I CB 0.930 38.871 38.000 -0.099 0.000 1.396 67 I HN 0.531 nan 8.210 nan 0.000 0.543 68 V N 3.073 122.964 119.914 -0.039 0.000 3.556 68 V HA 0.412 4.532 4.120 -0.000 0.000 0.287 68 V C 0.444 176.543 176.094 0.008 0.000 1.422 68 V CA -0.083 62.205 62.300 -0.021 0.000 1.038 68 V CB -0.043 31.764 31.823 -0.027 0.000 0.850 68 V HN 0.892 nan 8.190 nan 0.000 0.437 69 R N -0.053 120.466 120.500 0.032 0.000 2.725 69 R HA 0.454 4.794 4.340 -0.000 0.000 0.254 69 R C -2.426 173.899 176.300 0.042 0.000 1.076 69 R CA -0.745 55.376 56.100 0.035 0.000 0.940 69 R CB 1.566 31.886 30.300 0.033 0.000 1.260 69 R HN 0.206 nan 8.270 nan 0.000 0.466 70 L N 5.346 126.566 121.223 -0.005 0.000 2.270 70 L HA 0.205 4.545 4.340 -0.000 0.000 0.286 70 L C 1.446 178.334 176.870 0.030 0.000 1.059 70 L CA 0.014 54.801 54.840 -0.088 0.000 0.839 70 L CB 1.482 43.367 42.059 -0.289 0.000 1.221 70 L HN 0.663 nan 8.230 nan 0.000 0.431 71 V N 2.356 122.241 119.914 -0.049 0.000 2.358 71 V HA 0.016 4.136 4.120 -0.000 0.000 0.246 71 V C 0.286 176.416 176.094 0.059 0.000 1.047 71 V CA 1.155 63.423 62.300 -0.052 0.000 1.035 71 V CB -1.107 30.596 31.823 -0.200 0.000 0.658 71 V HN 0.706 nan 8.190 nan 0.000 0.452 72 Y N -2.305 118.111 120.300 0.194 0.000 2.960 72 Y HA 0.723 5.273 4.550 -0.000 0.000 0.361 72 Y C -1.050 174.781 175.900 -0.114 0.000 1.318 72 Y CA -2.123 56.005 58.100 0.048 0.000 1.103 72 Y CB 0.312 38.747 38.460 -0.042 0.000 1.650 72 Y HN 0.080 nan 8.280 nan 0.000 0.436 73 E N 0.810 120.993 120.200 -0.028 0.000 2.212 73 E HA 0.699 5.049 4.350 -0.000 0.000 0.268 73 E C -1.262 175.347 176.600 0.014 0.000 0.902 73 E CA -0.981 55.275 56.400 -0.241 0.000 0.779 73 E CB 2.178 31.506 29.700 -0.620 0.000 1.172 73 E HN 0.722 nan 8.360 nan 0.000 0.409 74 S N 2.374 118.063 115.700 -0.019 0.000 2.597 74 S HA 0.406 4.876 4.470 -0.000 0.000 0.274 74 S C -2.953 171.555 174.600 -0.153 0.000 1.132 74 S CA -1.296 56.728 58.200 -0.293 0.000 0.835 74 S CB 1.252 64.209 63.200 -0.405 0.000 1.092 74 S HN 0.123 nan 8.310 nan 0.000 0.457 75 P HA 0.352 nan 4.420 nan 0.000 0.271 75 P C -0.934 176.457 177.300 0.152 0.000 1.218 75 P CA -0.083 62.928 63.100 -0.149 0.000 0.780 75 P CB 0.416 31.962 31.700 -0.256 0.000 0.901 76 A N 2.903 125.862 122.820 0.233 0.000 2.483 76 A HA 0.348 4.668 4.320 -0.000 0.000 0.238 76 A C 1.676 179.448 177.584 0.313 0.000 1.070 76 A CA 0.470 52.707 52.037 0.333 0.000 0.770 76 A CB -0.448 18.665 19.000 0.188 0.000 1.008 76 A HN 0.606 nan 8.150 nan 0.000 0.497 77 A N 1.433 124.479 122.820 0.378 0.000 1.978 77 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 77 A C 1.678 179.519 177.584 0.428 0.000 1.170 77 A CA 2.119 54.368 52.037 0.353 0.000 0.636 77 A CB -0.568 18.638 19.000 0.343 0.000 0.810 77 A HN 0.878 nan 8.150 nan 0.000 0.448 78 E N 0.297 120.732 120.200 0.391 0.000 2.209 78 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 78 E C 1.240 178.108 176.600 0.447 0.000 0.993 78 E CA 1.492 58.171 56.400 0.464 0.000 0.819 78 E CB -0.089 29.797 29.700 0.310 0.000 0.745 78 E HN 0.630 nan 8.360 nan 0.000 0.477 79 D N -0.717 119.871 120.400 0.313 0.000 2.338 79 D HA -0.041 4.599 4.640 -0.000 0.000 0.224 79 D C 1.675 178.112 176.300 0.229 0.000 0.967 79 D CA 0.348 54.503 54.000 0.258 0.000 0.896 79 D CB -0.120 40.776 40.800 0.161 0.000 1.028 79 D HN 0.173 nan 8.370 nan 0.000 0.493 80 E N 0.956 121.263 120.200 0.177 0.000 2.118 80 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 80 E C 1.754 178.383 176.600 0.050 0.000 0.992 80 E CA 0.906 57.370 56.400 0.107 0.000 0.804 80 E CB 0.093 29.841 29.700 0.079 0.000 0.741 80 E HN 0.116 nan 8.360 nan 0.000 0.458 81 A N -0.480 122.349 122.820 0.016 0.000 2.168 81 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 81 A C 1.033 178.293 177.584 -0.539 0.000 1.152 81 A CA 0.584 52.436 52.037 -0.309 0.000 0.716 81 A CB -0.181 18.454 19.000 -0.608 0.000 0.794 81 A HN 0.288 nan 8.150 nan 0.000 0.465 82 F N -1.163 118.787 119.950 0.000 0.000 2.698 82 F HA 0.396 4.923 4.527 -0.000 0.000 0.304 82 F C 1.571 177.413 175.800 0.070 0.000 1.108 82 F CA 0.213 58.226 58.000 0.020 0.000 1.263 82 F CB 0.444 39.468 39.000 0.040 0.000 1.013 82 F HN 0.272 nan 8.300 nan 0.000 0.532 83 G N 0.950 109.844 108.800 0.158 0.000 2.143 83 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.248 83 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.248 83 G C -0.195 174.800 174.900 0.159 0.000 0.991 83 G CA -0.130 45.072 45.100 0.170 0.000 0.689 83 G HN 0.482 nan 8.290 nan 0.000 0.522 84 N N 0.399 119.195 118.700 0.160 0.000 2.501 84 N HA 0.499 5.239 4.740 -0.000 0.000 0.245 84 N C 0.378 175.952 175.510 0.107 0.000 0.974 84 N CA -0.446 52.679 53.050 0.124 0.000 0.941 84 N CB 1.036 39.600 38.487 0.128 0.000 1.122 84 N HN 0.374 nan 8.380 nan 0.000 0.507 85 E N 1.111 121.372 120.200 0.102 0.000 2.603 85 E HA -0.055 4.295 4.350 -0.000 0.000 0.211 85 E C 0.780 177.435 176.600 0.093 0.000 0.995 85 E CA -0.021 56.438 56.400 0.097 0.000 0.990 85 E CB 0.413 30.235 29.700 0.203 0.000 1.036 85 E HN 0.591 nan 8.360 nan 0.000 0.475 86 E N 0.716 120.960 120.200 0.074 0.000 2.204 86 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 86 E C 0.230 176.863 176.600 0.055 0.000 0.990 86 E CA 0.744 57.183 56.400 0.065 0.000 0.821 86 E CB -0.101 29.625 29.700 0.044 0.000 0.750 86 E HN 0.067 nan 8.360 nan 0.000 0.477 87 N N 0.864 119.588 118.700 0.040 0.000 2.362 87 N HA 0.342 5.082 4.740 -0.000 0.000 0.298 87 N C -1.076 174.436 175.510 0.003 0.000 1.048 87 N CA -0.514 52.555 53.050 0.030 0.000 0.858 87 N CB 2.563 41.071 38.487 0.035 0.000 1.218 87 N HN -0.129 nan 8.380 nan 0.000 0.488 88 V N 1.543 121.457 119.914 -0.000 0.000 2.604 88 V HA 0.446 4.566 4.120 -0.000 0.000 0.305 88 V C -0.037 176.054 176.094 -0.005 0.000 1.043 88 V CA -0.727 61.551 62.300 -0.038 0.000 0.888 88 V CB 2.009 33.798 31.823 -0.056 0.000 0.995 88 V HN 0.742 nan 8.190 nan 0.000 0.429 89 E N 2.237 122.463 120.200 0.043 0.000 2.410 89 E HA 0.483 4.833 4.350 -0.000 0.000 0.269 89 E C -1.607 175.049 176.600 0.095 0.000 0.937 89 E CA -1.106 55.337 56.400 0.073 0.000 0.793 89 E CB 1.619 31.386 29.700 0.110 0.000 1.314 89 E HN 0.464 nan 8.360 nan 0.000 0.447 90 W N 0.636 121.998 121.300 0.104 0.000 2.218 90 W HA 0.328 4.988 4.660 -0.000 0.000 0.326 90 W C -0.586 175.863 176.519 -0.116 0.000 1.276 90 W CA -0.164 57.161 57.345 -0.035 0.000 1.210 90 W CB 0.557 29.869 29.460 -0.245 0.000 1.143 90 W HN 0.329 nan 8.180 nan 0.000 0.563 91 F N 2.643 122.504 119.950 -0.149 0.000 2.469 91 F HA 0.403 4.930 4.527 -0.000 0.000 0.332 91 F C -0.526 175.046 175.800 -0.381 0.000 1.103 91 F CA -1.293 56.575 58.000 -0.220 0.000 0.979 91 F CB 0.761 39.483 39.000 -0.463 0.000 1.137 91 F HN 0.126 nan 8.300 nan 0.000 0.463 92 Y N 0.397 120.741 120.300 0.073 0.000 2.485 92 Y HA 0.445 4.995 4.550 -0.000 0.000 0.345 92 Y C 0.097 175.989 175.900 -0.013 0.000 0.998 92 Y CA -1.024 57.088 58.100 0.019 0.000 1.059 92 Y CB 2.116 40.567 38.460 -0.015 0.000 1.234 92 Y HN 0.406 nan 8.280 nan 0.000 0.461 93 S N 3.513 119.284 115.700 0.119 0.000 2.438 93 S HA 0.638 5.108 4.470 -0.000 0.000 0.293 93 S C -0.820 173.779 174.600 -0.003 0.000 1.141 93 S CA -0.414 57.822 58.200 0.060 0.000 1.080 93 S CB -0.284 62.944 63.200 0.047 0.000 0.978 93 S HN 0.513 nan 8.310 nan 0.000 0.479 94 I N 4.613 125.140 120.570 -0.071 0.000 2.474 94 I HA 0.432 4.602 4.170 -0.000 0.000 0.294 94 I C -0.714 175.183 176.117 -0.368 0.000 1.005 94 I CA -1.017 60.116 61.300 -0.279 0.000 1.113 94 I CB 2.146 39.881 38.000 -0.441 0.000 1.289 94 I HN 0.245 nan 8.210 nan 0.000 0.436 95 V N 6.337 126.010 119.914 -0.402 0.000 2.370 95 V HA 0.404 4.524 4.120 -0.000 0.000 0.279 95 V C -0.522 175.315 176.094 -0.429 0.000 1.029 95 V CA -0.366 61.766 62.300 -0.280 0.000 0.870 95 V CB 1.081 32.824 31.823 -0.134 0.000 0.984 95 V HN 0.362 nan 8.190 nan 0.000 0.451 96 F N 2.477 122.401 119.950 -0.042 0.000 2.492 96 F HA 0.749 5.276 4.527 -0.000 0.000 0.327 96 F C 0.629 176.379 175.800 -0.083 0.000 1.079 96 F CA -0.743 57.212 58.000 -0.074 0.000 0.967 96 F CB 1.572 40.518 39.000 -0.090 0.000 1.169 96 F HN 0.519 nan 8.300 nan 0.000 0.472 97 A N 2.394 125.270 122.820 0.093 0.000 2.366 97 A HA 0.244 4.564 4.320 -0.000 0.000 0.272 97 A C 1.091 178.631 177.584 -0.073 0.000 1.135 97 A CA -0.482 51.559 52.037 0.006 0.000 0.804 97 A CB 0.575 19.577 19.000 0.004 0.000 1.064 97 A HN 0.836 nan 8.150 nan 0.000 0.499 98 Q N 1.824 121.510 119.800 -0.189 0.000 2.135 98 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 98 Q C 1.822 177.617 176.000 -0.341 0.000 0.981 98 Q CA 2.240 57.791 55.803 -0.420 0.000 0.856 98 Q CB -0.242 27.846 28.738 -1.083 0.000 0.902 98 Q HN 0.996 nan 8.270 nan 0.000 0.425 99 K N 0.053 120.361 120.400 -0.153 0.000 2.360 99 K HA -0.114 4.206 4.320 -0.000 0.000 0.201 99 K C 0.770 177.350 176.600 -0.035 0.000 1.046 99 K CA 1.387 57.692 56.287 0.031 0.000 0.945 99 K CB 0.082 32.645 32.500 0.105 0.000 0.750 99 K HN -0.028 nan 8.250 nan 0.000 0.464 100 D N 0.735 121.073 120.400 -0.103 0.000 2.347 100 D HA 0.061 4.701 4.640 -0.000 0.000 0.213 100 D C 1.685 177.830 176.300 -0.259 0.000 0.985 100 D CA 0.545 54.475 54.000 -0.116 0.000 0.879 100 D CB 0.278 41.046 40.800 -0.053 0.000 0.919 100 D HN 0.264 nan 8.370 nan 0.000 0.526 101 L N -1.664 119.276 121.223 -0.471 0.000 2.349 101 L HA 0.171 4.511 4.340 -0.000 0.000 0.200 101 L C 0.134 176.491 176.870 -0.855 0.000 1.064 101 L CA 0.208 54.498 54.840 -0.917 0.000 0.821 101 L CB 0.194 41.316 42.059 -1.561 0.000 1.027 101 L HN -0.061 nan 8.230 nan 0.000 0.476 102 W N 0.112 121.399 121.300 -0.021 0.000 2.318 102 W HA 0.369 5.029 4.660 -0.000 0.000 0.315 102 W C -1.909 174.662 176.519 0.087 0.000 1.033 102 W CA -1.777 55.594 57.345 0.043 0.000 1.275 102 W CB 0.231 29.753 29.460 0.104 0.000 1.250 102 W HN -0.239 nan 8.180 nan 0.000 0.421 103 P HA -0.300 nan 4.420 nan 0.000 0.216 103 P C 1.580 178.986 177.300 0.177 0.000 1.150 103 P CA 1.871 65.065 63.100 0.156 0.000 0.843 103 P CB 0.303 32.071 31.700 0.113 0.000 0.787 104 E N -1.228 119.097 120.200 0.209 0.000 2.481 104 E HA -0.126 4.223 4.350 -0.000 0.000 0.195 104 E C 0.115 176.820 176.600 0.176 0.000 1.047 104 E CA -0.153 56.339 56.400 0.153 0.000 0.867 104 E CB -1.016 28.745 29.700 0.102 0.000 0.858 104 E HN 0.259 nan 8.360 nan 0.000 0.513 105 Y N 2.465 122.864 120.300 0.166 0.000 2.810 105 Y HA -0.061 4.489 4.550 -0.000 0.000 0.332 105 Y C 0.703 176.687 175.900 0.140 0.000 1.243 105 Y CA 0.475 58.683 58.100 0.181 0.000 1.537 105 Y CB 0.602 39.204 38.460 0.238 0.000 1.265 105 Y HN -0.080 nan 8.280 nan 0.000 0.572 106 S N 3.647 119.296 115.700 -0.086 0.000 2.549 106 S HA 0.024 4.494 4.470 -0.000 0.000 0.279 106 S C 0.840 175.452 174.600 0.019 0.000 1.321 106 S CA -0.807 57.365 58.200 -0.047 0.000 1.054 106 S CB 0.393 63.496 63.200 -0.161 0.000 0.899 106 S HN 0.748 nan 8.310 nan 0.000 0.497 107 D N 3.587 123.983 120.400 -0.007 0.000 2.309 107 D HA -0.065 4.575 4.640 -0.000 0.000 0.212 107 D C 1.632 177.885 176.300 -0.079 0.000 0.968 107 D CA 1.074 55.078 54.000 0.007 0.000 0.882 107 D CB -0.248 40.548 40.800 -0.006 0.000 0.918 107 D HN 0.611 nan 8.370 nan 0.000 0.503 108 T N 0.254 114.650 114.554 -0.265 0.000 2.833 108 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 108 T C 0.745 175.178 174.700 -0.445 0.000 1.054 108 T CA 0.697 62.517 62.100 -0.467 0.000 1.135 108 T CB -0.127 68.241 68.868 -0.833 0.000 0.869 108 T HN 0.099 nan 8.240 nan 0.000 0.466 109 F N 0.772 120.754 119.950 0.052 0.000 2.883 109 F HA 0.605 5.132 4.527 -0.000 0.000 0.312 109 F C 1.374 177.298 175.800 0.206 0.000 1.246 109 F CA -1.627 56.444 58.000 0.119 0.000 1.238 109 F CB -0.726 38.343 39.000 0.115 0.000 1.195 109 F HN 0.025 nan 8.300 nan 0.000 0.526 110 A N 0.138 123.092 122.820 0.223 0.000 2.131 110 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 110 A C 1.948 179.628 177.584 0.160 0.000 1.158 110 A CA 1.550 53.694 52.037 0.177 0.000 0.665 110 A CB -0.341 18.714 19.000 0.093 0.000 0.795 110 A HN 0.424 nan 8.150 nan 0.000 0.460 111 N N 0.426 119.229 118.700 0.173 0.000 2.280 111 N HA 0.031 4.771 4.740 -0.000 0.000 0.192 111 N C -0.785 174.798 175.510 0.120 0.000 1.109 111 N CA 0.045 53.169 53.050 0.123 0.000 0.855 111 N CB 0.047 38.595 38.487 0.102 0.000 0.974 111 N HN 0.356 nan 8.380 nan 0.000 0.482 112 D N 1.278 121.784 120.400 0.177 0.000 2.443 112 D HA 0.098 4.738 4.640 -0.000 0.000 0.239 112 D C 0.997 177.311 176.300 0.023 0.000 1.136 112 D CA 0.697 54.772 54.000 0.126 0.000 0.879 112 D CB 0.939 41.882 40.800 0.239 0.000 1.195 112 D HN 0.201 nan 8.370 nan 0.000 0.443 113 T N -1.450 113.119 114.554 0.026 0.000 2.838 113 T HA 0.706 5.056 4.350 -0.000 0.000 0.292 113 T C -0.801 173.935 174.700 0.060 0.000 1.113 113 T CA -1.061 61.055 62.100 0.026 0.000 1.008 113 T CB 1.151 70.040 68.868 0.035 0.000 1.259 113 T HN 0.286 nan 8.240 nan 0.000 0.520 114 L N 0.284 121.577 121.223 0.116 0.000 2.476 114 L HA 0.665 5.005 4.340 -0.000 0.000 0.269 114 L C -0.974 176.030 176.870 0.224 0.000 0.965 114 L CA -0.466 54.480 54.840 0.177 0.000 0.845 114 L CB 1.824 44.014 42.059 0.218 0.000 1.259 114 L HN 0.956 nan 8.230 nan 0.000 0.403 115 E N 3.151 123.451 120.200 0.167 0.000 2.171 115 E HA 0.597 4.947 4.350 -0.000 0.000 0.271 115 E C -1.396 175.305 176.600 0.169 0.000 0.916 115 E CA -0.279 56.200 56.400 0.132 0.000 0.774 115 E CB 2.035 31.778 29.700 0.072 0.000 1.128 115 E HN 0.628 nan 8.360 nan 0.000 0.403 116 T N 2.361 117.018 114.554 0.171 0.000 2.769 116 T HA 0.269 4.619 4.350 -0.000 0.000 0.306 116 T C -1.644 173.136 174.700 0.132 0.000 1.400 116 T CA -0.662 61.539 62.100 0.168 0.000 1.007 116 T CB 1.383 70.374 68.868 0.205 0.000 1.392 116 T HN 0.477 nan 8.240 nan 0.000 0.500 117 E N 1.359 121.638 120.200 0.133 0.000 2.179 117 E HA 0.662 5.012 4.350 -0.000 0.000 0.275 117 E C -0.816 175.848 176.600 0.108 0.000 0.945 117 E CA -0.679 55.808 56.400 0.145 0.000 0.792 117 E CB 1.927 31.758 29.700 0.218 0.000 1.125 117 E HN 0.421 nan 8.360 nan 0.000 0.397 118 I N 3.619 124.233 120.570 0.073 0.000 2.569 118 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 118 I C -2.398 173.660 176.117 -0.099 0.000 1.088 118 I CA -2.465 58.807 61.300 -0.048 0.000 1.047 118 I CB 2.451 40.417 38.000 -0.056 0.000 1.237 118 I HN 0.283 nan 8.210 nan 0.000 0.421 119 P HA 0.061 nan 4.420 nan 0.000 0.272 119 P C 0.354 177.669 177.300 0.025 0.000 1.230 119 P CA -0.039 62.717 63.100 -0.573 0.000 0.788 119 P CB 1.187 32.398 31.700 -0.816 0.000 0.949 120 E N 1.891 122.198 120.200 0.179 0.000 2.130 120 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 120 E C 2.000 178.718 176.600 0.197 0.000 0.998 120 E CA 1.371 57.984 56.400 0.356 0.000 0.806 120 E CB -0.104 29.885 29.700 0.482 0.000 0.738 120 E HN 0.400 nan 8.360 nan 0.000 0.459 121 R N -0.705 119.846 120.500 0.085 0.000 2.170 121 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 121 R C 1.323 177.542 176.300 -0.136 0.000 1.145 121 R CA 1.783 57.853 56.100 -0.050 0.000 0.984 121 R CB -0.651 29.547 30.300 -0.170 0.000 0.869 121 R HN 0.285 nan 8.270 nan 0.000 0.455 122 Y N 1.069 121.356 120.300 -0.022 0.000 2.511 122 Y HA 0.298 4.847 4.550 -0.000 0.000 0.279 122 Y C 0.607 176.466 175.900 -0.068 0.000 1.157 122 Y CA -0.187 57.885 58.100 -0.047 0.000 1.300 122 Y CB 0.432 38.851 38.460 -0.069 0.000 1.052 122 Y HN -0.073 nan 8.280 nan 0.000 0.529 123 L N 1.617 122.869 121.223 0.049 0.000 2.322 123 L HA 0.420 4.760 4.340 -0.000 0.000 0.279 123 L C -0.363 176.473 176.870 -0.057 0.000 1.036 123 L CA -0.710 54.045 54.840 -0.141 0.000 0.807 123 L CB 1.509 43.270 42.059 -0.496 0.000 1.226 123 L HN 0.133 nan 8.230 nan 0.000 0.433 124 E N 0.985 121.096 120.200 -0.148 0.000 2.356 124 E HA 0.406 4.756 4.350 -0.000 0.000 0.275 124 E C -1.295 175.251 176.600 -0.091 0.000 0.904 124 E CA -1.286 55.124 56.400 0.017 0.000 0.757 124 E CB 2.061 31.774 29.700 0.022 0.000 1.232 124 E HN 0.160 nan 8.360 nan 0.000 0.442 125 K N 1.552 122.000 120.400 0.080 0.000 2.484 125 K HA 0.211 4.531 4.320 -0.000 0.000 0.280 125 K C -0.317 176.265 176.600 -0.030 0.000 1.013 125 K CA 0.460 56.769 56.287 0.036 0.000 1.029 125 K CB 0.460 33.035 32.500 0.125 0.000 0.902 125 K HN 0.641 nan 8.250 nan 0.000 0.481 126 A N 0.000 122.779 122.820 -0.069 0.000 2.254 126 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 126 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 126 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486