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 1f3u_1_B DATA FIRST_RESID 5 DATA SEQUENCE GPSSQNVTEY VVRVPKNTTK KYNIMAFNAA DKVNFATWNQ ARLERDLSNK DATA SEQUENCE KIYQEEEMXX XXXXXXXXRK LREEARRKKY GIVLKEFRPE DQPWLLRVNG DATA SEQUENCE KSGRKFKGIK KGGVTENTSY YIFTQCPDGA FEAFPVHNWY NFTPLARHR 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.908 3.960 -0.087 0.000 0.244 5 G C 0.000 174.898 174.900 -0.003 0.000 0.946 5 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 6 P HA 0.405 nan 4.420 nan 0.000 0.268 6 P C 0.473 177.772 177.300 -0.002 0.000 1.205 6 P CA 0.297 63.396 63.100 -0.002 0.000 0.771 6 P CB 1.706 33.405 31.700 -0.002 0.000 0.858 7 S N 0.327 116.026 115.700 -0.002 0.000 2.419 7 S HA -0.021 4.396 4.470 -0.087 0.000 0.233 7 S C 1.050 175.649 174.600 -0.002 0.000 1.016 7 S CA 0.908 59.107 58.200 -0.002 0.000 0.974 7 S CB -0.110 63.089 63.200 -0.002 0.000 0.786 7 S HN 0.753 nan 8.310 nan 0.000 0.492 8 S N 0.570 116.269 115.700 -0.002 0.000 2.540 8 S HA 0.564 4.981 4.470 -0.087 0.000 0.275 8 S C -1.631 172.968 174.600 -0.002 0.000 1.123 8 S CA -0.856 57.343 58.200 -0.002 0.000 0.907 8 S CB 1.441 64.639 63.200 -0.002 0.000 1.081 8 S HN 0.403 nan 8.310 nan 0.000 0.476 9 Q N 2.799 122.598 119.800 -0.002 0.000 2.426 9 Q HA 0.420 4.708 4.340 -0.087 0.000 0.278 9 Q C -1.900 174.098 176.000 -0.003 0.000 1.007 9 Q CA -1.009 54.793 55.803 -0.002 0.000 0.850 9 Q CB 1.228 29.965 28.738 -0.002 0.000 1.427 9 Q HN 0.565 nan 8.270 nan 0.000 0.391 10 N N 1.637 120.337 118.700 -0.001 0.000 2.426 10 N HA 0.410 5.098 4.740 -0.087 0.000 0.275 10 N C -1.425 174.083 175.510 -0.003 0.000 1.019 10 N CA -0.083 52.966 53.050 -0.002 0.000 0.941 10 N CB 1.633 40.121 38.487 0.002 0.000 1.123 10 N HN 0.468 nan 8.380 nan 0.000 0.486 11 V N 2.397 122.305 119.914 -0.011 0.000 2.604 11 V HA 0.460 4.527 4.120 -0.087 0.000 0.305 11 V C -0.095 175.976 176.094 -0.039 0.000 1.043 11 V CA -0.600 61.691 62.300 -0.016 0.000 0.888 11 V CB 1.978 33.789 31.823 -0.019 0.000 0.995 11 V HN 0.608 nan 8.190 nan 0.000 0.429 12 T N 4.016 118.544 114.554 -0.043 0.000 2.812 12 T HA 0.577 4.875 4.350 -0.087 0.000 0.282 12 T C -0.697 173.897 174.700 -0.176 0.000 0.990 12 T CA -0.553 61.466 62.100 -0.135 0.000 0.960 12 T CB 1.467 70.293 68.868 -0.071 0.000 0.948 12 T HN 0.730 nan 8.240 nan 0.000 0.438 13 E N 1.503 121.517 120.200 -0.310 0.000 2.266 13 E HA 0.553 4.851 4.350 -0.087 0.000 0.268 13 E C -1.519 174.888 176.600 -0.322 0.000 0.879 13 E CA -0.835 55.455 56.400 -0.183 0.000 0.762 13 E CB 2.035 31.691 29.700 -0.072 0.000 1.199 13 E HN 0.557 nan 8.360 nan 0.000 0.422 14 Y N -0.016 120.355 120.300 0.117 0.000 2.442 14 Y HA 0.298 4.800 4.550 -0.079 0.000 0.344 14 Y C -0.154 175.834 175.900 0.147 0.000 0.976 14 Y CA -1.064 57.142 58.100 0.177 0.000 1.040 14 Y CB 1.341 40.035 38.460 0.390 0.000 1.228 14 Y HN 0.213 nan 8.280 nan 0.000 0.451 15 V N 3.937 124.006 119.914 0.257 0.000 2.740 15 V HA 0.211 4.279 4.120 -0.087 0.000 0.303 15 V C -0.165 176.049 176.094 0.199 0.000 1.054 15 V CA -0.335 62.064 62.300 0.165 0.000 1.106 15 V CB 0.983 32.866 31.823 0.100 0.000 0.957 15 V HN 0.542 nan 8.190 nan 0.000 0.486 16 V N 6.286 126.275 119.914 0.126 0.000 2.448 16 V HA 0.536 4.604 4.120 -0.087 0.000 0.295 16 V C 0.048 176.126 176.094 -0.027 0.000 1.025 16 V CA -0.787 61.560 62.300 0.077 0.000 0.859 16 V CB 1.714 33.580 31.823 0.071 0.000 0.988 16 V HN 0.821 nan 8.190 nan 0.000 0.431 17 R N 2.796 123.242 120.500 -0.090 0.000 2.664 17 R HA 0.796 5.084 4.340 -0.087 0.000 0.286 17 R C -1.439 174.708 176.300 -0.256 0.000 0.967 17 R CA -0.778 55.243 56.100 -0.131 0.000 0.933 17 R CB 2.491 32.731 30.300 -0.099 0.000 1.146 17 R HN 0.483 nan 8.270 nan 0.000 0.468 18 V N 3.915 123.691 119.914 -0.230 0.000 2.327 18 V HA 0.238 4.306 4.120 -0.087 0.000 0.272 18 V C -2.197 173.772 176.094 -0.209 0.000 1.019 18 V CA -1.733 60.391 62.300 -0.293 0.000 0.814 18 V CB 1.072 32.762 31.823 -0.222 0.000 1.040 18 V HN 0.674 nan 8.190 nan 0.000 0.440 19 P HA 0.274 nan 4.420 nan 0.000 0.268 19 P C 0.477 177.773 177.300 -0.006 0.000 1.205 19 P CA -0.135 62.913 63.100 -0.087 0.000 0.771 19 P CB 0.995 32.690 31.700 -0.009 0.000 0.858 20 K N 0.753 121.171 120.400 0.029 0.000 2.348 20 K HA 0.074 4.341 4.320 -0.087 0.000 0.194 20 K C 0.403 177.050 176.600 0.077 0.000 1.052 20 K CA 0.213 56.530 56.287 0.051 0.000 1.004 20 K CB 0.053 32.573 32.500 0.033 0.000 0.873 20 K HN 0.546 nan 8.250 nan 0.000 0.523 21 N N 1.778 120.527 118.700 0.082 0.000 2.406 21 N HA 0.031 4.719 4.740 -0.087 0.000 0.251 21 N C -0.935 174.661 175.510 0.143 0.000 1.069 21 N CA 0.211 53.314 53.050 0.090 0.000 0.947 21 N CB 1.391 39.920 38.487 0.070 0.000 1.111 21 N HN -0.215 nan 8.380 nan 0.000 0.497 22 T N 0.390 115.022 114.554 0.130 0.000 3.578 22 T HA 0.118 4.416 4.350 -0.087 0.000 0.329 22 T C 0.438 175.182 174.700 0.074 0.000 0.913 22 T CA -0.618 61.573 62.100 0.152 0.000 1.029 22 T CB 0.497 69.527 68.868 0.270 0.000 1.045 22 T HN 0.556 nan 8.240 nan 0.000 0.460 23 T N 1.598 116.171 114.554 0.032 0.000 3.169 23 T HA 0.361 4.658 4.350 -0.087 0.000 0.250 23 T C 0.474 175.146 174.700 -0.046 0.000 1.111 23 T CA -0.026 62.071 62.100 -0.004 0.000 1.010 23 T CB -0.128 68.734 68.868 -0.011 0.000 0.984 23 T HN 0.469 nan 8.240 nan 0.000 0.537 24 K N 1.137 121.500 120.400 -0.061 0.000 2.259 24 K HA 0.546 4.813 4.320 -0.087 0.000 0.252 24 K C -0.628 175.893 176.600 -0.132 0.000 0.936 24 K CA -1.021 55.161 56.287 -0.174 0.000 0.810 24 K CB 1.494 33.780 32.500 -0.357 0.000 1.143 24 K HN -0.125 nan 8.250 nan 0.000 0.427 25 K N 2.133 122.418 120.400 -0.192 0.000 2.182 25 K HA 0.331 4.599 4.320 -0.087 0.000 0.262 25 K C -0.978 175.536 176.600 -0.143 0.000 0.957 25 K CA -0.636 55.596 56.287 -0.093 0.000 0.842 25 K CB 0.991 33.365 32.500 -0.211 0.000 1.099 25 K HN 0.442 nan 8.250 nan 0.000 0.438 26 Y N 1.331 121.615 120.300 -0.026 0.000 2.328 26 Y HA 0.302 4.749 4.550 -0.173 0.000 0.337 26 Y C 0.225 176.162 175.900 0.062 0.000 1.008 26 Y CA -0.506 57.579 58.100 -0.024 0.000 1.129 26 Y CB 1.153 39.591 38.460 -0.037 0.000 1.185 26 Y HN 0.542 nan 8.280 nan 0.000 0.476 27 N N 2.204 120.977 118.700 0.121 0.000 2.381 27 N HA 0.582 5.269 4.740 -0.087 0.000 0.294 27 N C -1.628 173.888 175.510 0.009 0.000 1.216 27 N CA -0.800 52.335 53.050 0.143 0.000 0.803 27 N CB 1.861 40.483 38.487 0.224 0.000 1.372 27 N HN 0.297 nan 8.380 nan 0.000 0.500 28 I N 1.455 121.989 120.570 -0.060 0.000 2.377 28 I HA 0.317 4.434 4.170 -0.087 0.000 0.293 28 I C -0.544 175.467 176.117 -0.178 0.000 0.987 28 I CA -0.258 60.847 61.300 -0.326 0.000 1.185 28 I CB 1.280 38.704 38.000 -0.960 0.000 1.341 28 I HN 0.595 nan 8.210 nan 0.000 0.455 29 M N 6.762 126.238 119.600 -0.207 0.000 2.043 29 M HA 0.638 5.066 4.480 -0.087 0.000 0.322 29 M C -1.095 175.047 176.300 -0.263 0.000 0.962 29 M CA -0.461 54.729 55.300 -0.182 0.000 0.927 29 M CB 1.186 33.536 32.600 -0.417 0.000 1.466 29 M HN 0.652 nan 8.290 nan 0.000 0.412 30 A N 5.009 127.737 122.820 -0.153 0.000 2.304 30 A HA 0.818 5.085 4.320 -0.087 0.000 0.323 30 A C -1.580 175.897 177.584 -0.178 0.000 1.195 30 A CA -0.445 51.538 52.037 -0.091 0.000 0.826 30 A CB 0.535 19.604 19.000 0.114 0.000 1.184 30 A HN 0.827 nan 8.150 nan 0.000 0.496 31 F N 1.533 121.551 119.950 0.114 0.000 2.522 31 F HA 0.376 4.854 4.527 -0.082 0.000 0.324 31 F C 0.677 176.545 175.800 0.113 0.000 1.077 31 F CA -0.764 57.302 58.000 0.110 0.000 0.944 31 F CB 1.602 40.598 39.000 -0.006 0.000 1.175 31 F HN 0.603 nan 8.300 nan 0.000 0.468 32 N N 1.339 120.235 118.700 0.327 0.000 2.520 32 N HA 0.166 4.854 4.740 -0.087 0.000 0.273 32 N C 0.771 176.390 175.510 0.181 0.000 1.155 32 N CA 0.321 53.502 53.050 0.219 0.000 0.967 32 N CB 1.765 40.368 38.487 0.194 0.000 1.092 32 N HN 0.834 nan 8.380 nan 0.000 0.457 33 A N 3.993 126.889 122.820 0.127 0.000 1.986 33 A HA -0.158 4.110 4.320 -0.087 0.000 0.220 33 A C 2.071 179.700 177.584 0.076 0.000 1.171 33 A CA 2.072 54.159 52.037 0.085 0.000 0.640 33 A CB -0.796 18.243 19.000 0.065 0.000 0.811 33 A HN 0.806 nan 8.150 nan 0.000 0.451 34 A N -0.263 122.610 122.820 0.088 0.000 2.019 34 A HA -0.149 4.119 4.320 -0.087 0.000 0.219 34 A C 1.508 179.146 177.584 0.090 0.000 1.164 34 A CA 1.642 53.726 52.037 0.078 0.000 0.644 34 A CB -0.395 18.651 19.000 0.076 0.000 0.805 34 A HN 0.480 nan 8.150 nan 0.000 0.449 35 D N -0.004 120.476 120.400 0.134 0.000 2.349 35 D HA 0.028 4.615 4.640 -0.087 0.000 0.224 35 D C -0.235 176.134 176.300 0.115 0.000 1.029 35 D CA 0.280 54.380 54.000 0.167 0.000 0.879 35 D CB -0.198 40.788 40.800 0.310 0.000 0.906 35 D HN 0.459 nan 8.370 nan 0.000 0.528 36 K N 0.452 120.885 120.400 0.054 0.000 4.116 36 K HA -0.157 4.110 4.320 -0.087 0.000 0.277 36 K C -0.491 176.065 176.600 -0.074 0.000 0.835 36 K CA -0.039 56.240 56.287 -0.014 0.000 0.740 36 K CB -1.337 31.161 32.500 -0.003 0.000 1.714 36 K HN 0.006 nan 8.250 nan 0.000 0.433 37 V N 2.216 122.010 119.914 -0.200 0.000 2.488 37 V HA 0.097 4.165 4.120 -0.087 0.000 0.277 37 V C 0.682 176.413 176.094 -0.604 0.000 1.046 37 V CA -0.524 61.521 62.300 -0.425 0.000 0.986 37 V CB 1.262 32.514 31.823 -0.952 0.000 0.989 37 V HN 0.510 nan 8.190 nan 0.000 0.475 38 N N 4.130 122.546 118.700 -0.473 0.000 2.483 38 N HA 0.314 5.001 4.740 -0.087 0.000 0.267 38 N C 0.411 175.580 175.510 -0.568 0.000 0.998 38 N CA -0.472 52.294 53.050 -0.473 0.000 0.918 38 N CB 1.265 39.640 38.487 -0.187 0.000 1.215 38 N HN 0.460 nan 8.380 nan 0.000 0.500 39 F N 1.982 121.577 119.950 -0.593 0.000 2.365 39 F HA -0.045 4.429 4.527 -0.088 0.000 0.300 39 F C 2.395 177.977 175.800 -0.363 0.000 1.090 39 F CA 0.810 58.276 58.000 -0.891 0.000 1.408 39 F CB 0.090 38.598 39.000 -0.819 0.000 1.060 39 F HN 0.610 nan 8.300 nan 0.000 0.534 40 A N 0.227 123.020 122.820 -0.045 0.000 2.019 40 A HA -0.207 4.061 4.320 -0.087 0.000 0.219 40 A C 2.200 179.834 177.584 0.085 0.000 1.164 40 A CA 2.039 54.087 52.037 0.019 0.000 0.644 40 A CB -1.283 17.716 19.000 -0.001 0.000 0.805 40 A HN 0.411 nan 8.150 nan 0.000 0.449 41 T N -5.172 109.463 114.554 0.135 0.000 3.113 41 T HA 0.005 4.302 4.350 -0.087 0.000 0.256 41 T C 0.052 174.955 174.700 0.338 0.000 1.131 41 T CA -0.187 62.034 62.100 0.202 0.000 1.074 41 T CB -0.379 68.599 68.868 0.182 0.000 0.944 41 T HN 0.372 nan 8.240 nan 0.000 0.516 42 W N 3.066 124.385 121.300 0.032 0.000 2.437 42 W HA 0.507 5.112 4.660 -0.092 0.000 0.312 42 W C 0.841 177.376 176.519 0.026 0.000 1.242 42 W CA -1.777 55.594 57.345 0.044 0.000 1.340 42 W CB -0.585 28.926 29.460 0.086 0.000 1.327 42 W HN 0.273 nan 8.180 nan 0.000 0.476 43 N N 1.413 120.225 118.700 0.186 0.000 2.432 43 N HA -0.023 4.665 4.740 -0.087 0.000 0.174 43 N C 0.191 175.751 175.510 0.084 0.000 1.037 43 N CA 0.265 53.380 53.050 0.108 0.000 0.892 43 N CB 0.497 39.021 38.487 0.061 0.000 1.049 43 N HN 0.486 nan 8.380 nan 0.000 0.442 44 Q N -0.080 119.757 119.800 0.062 0.000 2.522 44 Q HA 0.755 5.042 4.340 -0.087 0.000 0.285 44 Q C -2.126 173.863 176.000 -0.020 0.000 0.982 44 Q CA -1.197 54.623 55.803 0.030 0.000 0.805 44 Q CB 2.318 31.059 28.738 0.005 0.000 1.457 44 Q HN -0.055 nan 8.270 nan 0.000 0.394 45 A N 1.282 124.090 122.820 -0.020 0.000 2.589 45 A HA 0.757 5.025 4.320 -0.087 0.000 0.296 45 A C -1.567 175.993 177.584 -0.040 0.000 1.062 45 A CA -0.842 51.148 52.037 -0.078 0.000 0.686 45 A CB 1.860 20.800 19.000 -0.099 0.000 1.282 45 A HN 0.659 nan 8.150 nan 0.000 0.404 46 R N 0.085 120.560 120.500 -0.041 0.000 2.711 46 R HA 0.727 5.015 4.340 -0.087 0.000 0.284 46 R C -1.739 174.569 176.300 0.012 0.000 0.968 46 R CA -0.843 55.254 56.100 -0.004 0.000 0.924 46 R CB 2.187 32.494 30.300 0.012 0.000 1.162 46 R HN 0.533 nan 8.270 nan 0.000 0.465 47 L N 1.970 123.212 121.223 0.031 0.000 2.446 47 L HA 0.401 4.688 4.340 -0.087 0.000 0.268 47 L C -1.349 175.664 176.870 0.238 0.000 0.975 47 L CA -0.013 54.863 54.840 0.060 0.000 0.848 47 L CB 1.664 43.622 42.059 -0.169 0.000 1.225 47 L HN 0.659 nan 8.230 nan 0.000 0.410 48 E N 3.895 124.321 120.200 0.378 0.000 2.367 48 E HA 0.555 4.852 4.350 -0.087 0.000 0.273 48 E C -0.970 175.820 176.600 0.317 0.000 0.903 48 E CA -1.137 55.489 56.400 0.376 0.000 0.764 48 E CB 1.703 31.509 29.700 0.178 0.000 1.252 48 E HN 0.297 nan 8.360 nan 0.000 0.446 49 R N 1.719 122.228 120.500 0.014 0.000 2.442 49 R HA 0.081 4.369 4.340 -0.087 0.000 0.291 49 R C -0.495 175.763 176.300 -0.070 0.000 1.069 49 R CA -0.190 55.747 56.100 -0.271 0.000 1.022 49 R CB 0.189 30.263 30.300 -0.377 0.000 0.976 49 R HN 0.523 nan 8.270 nan 0.000 0.443 50 D N 3.905 124.265 120.400 -0.067 0.000 2.336 50 D HA 0.057 4.645 4.640 -0.087 0.000 0.249 50 D C 0.407 176.717 176.300 0.017 0.000 1.213 50 D CA -0.179 53.816 54.000 -0.008 0.000 0.870 50 D CB 0.631 41.424 40.800 -0.011 0.000 1.076 50 D HN 0.409 nan 8.370 nan 0.000 0.483 51 L N 2.822 124.075 121.223 0.050 0.000 2.791 51 L HA 0.128 4.415 4.340 -0.087 0.000 0.239 51 L C 1.871 178.769 176.870 0.047 0.000 1.203 51 L CA -0.285 54.621 54.840 0.111 0.000 1.002 51 L CB 0.013 42.103 42.059 0.052 0.000 1.295 51 L HN 0.205 nan 8.230 nan 0.000 0.504 52 S N 0.603 116.321 115.700 0.030 0.000 2.400 52 S HA -0.116 4.302 4.470 -0.087 0.000 0.232 52 S C 1.671 176.277 174.600 0.011 0.000 1.025 52 S CA 1.216 59.423 58.200 0.011 0.000 0.993 52 S CB -0.145 63.060 63.200 0.010 0.000 0.808 52 S HN 0.563 nan 8.310 nan 0.000 0.478 53 N N 1.167 119.889 118.700 0.037 0.000 2.494 53 N HA -0.004 4.684 4.740 -0.087 0.000 0.182 53 N C 1.509 177.031 175.510 0.020 0.000 1.076 53 N CA 0.489 53.557 53.050 0.030 0.000 0.908 53 N CB -0.200 38.311 38.487 0.040 0.000 0.967 53 N HN 0.209 nan 8.380 nan 0.000 0.449 54 K N 1.895 122.313 120.400 0.029 0.000 2.074 54 K HA -0.085 4.183 4.320 -0.087 0.000 0.209 54 K C 0.678 177.191 176.600 -0.146 0.000 1.048 54 K CA 1.481 57.724 56.287 -0.073 0.000 0.926 54 K CB 0.023 32.328 32.500 -0.324 0.000 0.713 54 K HN 0.083 nan 8.250 nan 0.000 0.444 55 K N 0.041 120.365 120.400 -0.126 0.000 2.699 55 K HA 0.265 4.533 4.320 -0.087 0.000 0.210 55 K C -0.613 175.915 176.600 -0.119 0.000 1.076 55 K CA -0.157 56.043 56.287 -0.145 0.000 1.109 55 K CB 0.488 32.946 32.500 -0.070 0.000 0.862 55 K HN 0.074 nan 8.250 nan 0.000 0.470 56 I N 1.520 122.008 120.570 -0.137 0.000 2.330 56 I HA 0.218 4.335 4.170 -0.087 0.000 0.289 56 I C -0.493 175.554 176.117 -0.117 0.000 1.001 56 I CA -0.958 60.309 61.300 -0.054 0.000 1.193 56 I CB 0.700 38.694 38.000 -0.010 0.000 1.345 56 I HN 0.045 nan 8.210 nan 0.000 0.461 57 Y N 5.043 125.353 120.300 0.017 0.000 2.299 57 Y HA 0.319 4.817 4.550 -0.086 0.000 0.326 57 Y C 0.190 176.105 175.900 0.026 0.000 1.164 57 Y CA -0.080 58.032 58.100 0.021 0.000 1.234 57 Y CB 1.024 39.495 38.460 0.018 0.000 1.219 57 Y HN 0.483 nan 8.280 nan 0.000 0.497 58 Q N 1.310 121.218 119.800 0.180 0.000 2.365 58 Q HA 0.313 4.600 4.340 -0.087 0.000 0.269 58 Q C -1.273 174.814 176.000 0.146 0.000 1.061 58 Q CA -1.025 54.854 55.803 0.126 0.000 0.816 58 Q CB 2.155 30.940 28.738 0.077 0.000 1.325 58 Q HN 0.534 nan 8.270 nan 0.000 0.446 59 E N 1.391 121.672 120.200 0.134 0.000 2.223 59 E HA 0.093 4.391 4.350 -0.087 0.000 0.282 59 E C -1.070 175.654 176.600 0.207 0.000 1.046 59 E CA 0.024 56.530 56.400 0.177 0.000 0.857 59 E CB 0.675 30.470 29.700 0.158 0.000 1.055 59 E HN 0.334 nan 8.360 nan 0.000 0.409 60 E N 3.336 123.639 120.200 0.172 0.000 2.199 60 E HA 0.113 4.411 4.350 -0.087 0.000 0.269 60 E C -0.921 175.652 176.600 -0.045 0.000 0.899 60 E CA -0.647 55.799 56.400 0.077 0.000 0.772 60 E CB 1.299 31.026 29.700 0.044 0.000 1.155 60 E HN 0.561 nan 8.360 nan 0.000 0.408 61 E N 4.055 124.099 120.200 -0.259 0.000 2.373 61 E HA 0.123 4.420 4.350 -0.087 0.000 0.263 61 E C -0.243 176.195 176.600 -0.270 0.000 1.073 61 E CA -0.265 55.780 56.400 -0.592 0.000 0.894 61 E CB 0.819 30.105 29.700 -0.690 0.000 1.008 61 E HN 0.428 nan 8.360 nan 0.000 0.420 74 K N 2.875 123.276 120.400 0.001 0.000 2.400 74 K HA 0.515 4.782 4.320 -0.087 0.000 0.246 74 K C -0.540 176.061 176.600 0.002 0.000 0.995 74 K CA -1.034 55.254 56.287 0.002 0.000 0.840 74 K CB 1.948 34.450 32.500 0.003 0.000 1.293 74 K HN 0.379 nan 8.250 nan 0.000 0.445 75 L N 2.735 123.959 121.223 0.002 0.000 2.410 75 L HA 0.154 4.442 4.340 -0.087 0.000 0.273 75 L C 1.740 178.612 176.870 0.003 0.000 1.152 75 L CA 0.093 54.934 54.840 0.002 0.000 0.855 75 L CB 0.303 42.363 42.059 0.002 0.000 1.129 75 L HN 0.524 nan 8.230 nan 0.000 0.463 76 R N 1.745 122.247 120.500 0.002 0.000 2.133 76 R HA -0.193 4.095 4.340 -0.087 0.000 0.247 76 R C 1.049 177.352 176.300 0.005 0.000 1.151 76 R CA 1.579 57.681 56.100 0.003 0.000 0.971 76 R CB -0.113 30.187 30.300 0.001 0.000 0.866 76 R HN 0.658 nan 8.270 nan 0.000 0.447 77 E N 0.065 120.268 120.200 0.005 0.000 2.494 77 E HA -0.106 4.192 4.350 -0.087 0.000 0.193 77 E C 1.151 177.755 176.600 0.007 0.000 1.074 77 E CA 0.218 56.622 56.400 0.006 0.000 0.867 77 E CB 0.271 29.974 29.700 0.005 0.000 0.924 77 E HN 0.445 nan 8.360 nan 0.000 0.502 78 E N 0.350 120.554 120.200 0.007 0.000 2.511 78 E HA 0.122 4.419 4.350 -0.087 0.000 0.209 78 E C 0.496 177.102 176.600 0.010 0.000 0.986 78 E CA -0.015 56.389 56.400 0.008 0.000 0.974 78 E CB 0.566 30.270 29.700 0.006 0.000 1.030 78 E HN 0.089 nan 8.360 nan 0.000 0.490 79 A N 1.578 124.405 122.820 0.011 0.000 3.106 79 A HA 0.279 4.546 4.320 -0.087 0.000 0.306 79 A C 1.065 178.661 177.584 0.020 0.000 1.192 79 A CA -0.531 51.514 52.037 0.014 0.000 0.994 79 A CB -0.072 18.934 19.000 0.009 0.000 1.107 79 A HN 0.013 nan 8.150 nan 0.000 0.585 80 R N 0.653 121.166 120.500 0.022 0.000 2.091 80 R HA -0.079 4.208 4.340 -0.087 0.000 0.238 80 R C 1.028 177.354 176.300 0.044 0.000 1.136 80 R CA 0.818 56.935 56.100 0.028 0.000 0.959 80 R CB -0.431 29.883 30.300 0.023 0.000 0.856 80 R HN 0.576 nan 8.270 nan 0.000 0.437 81 R N 2.654 123.180 120.500 0.044 0.000 2.291 81 R HA 0.051 4.339 4.340 -0.087 0.000 0.333 81 R C -0.433 175.918 176.300 0.086 0.000 1.082 81 R CA 0.181 56.320 56.100 0.065 0.000 0.948 81 R CB 0.341 30.670 30.300 0.048 0.000 1.009 81 R HN 0.047 nan 8.270 nan 0.000 0.460 82 K N 3.163 123.649 120.400 0.143 0.000 2.102 82 K HA 0.201 4.468 4.320 -0.087 0.000 0.244 82 K C -0.464 176.249 176.600 0.188 0.000 1.021 82 K CA -0.595 55.763 56.287 0.118 0.000 0.913 82 K CB 0.652 33.193 32.500 0.068 0.000 1.062 82 K HN 0.240 nan 8.250 nan 0.000 0.485 83 K N 1.017 121.447 120.400 0.051 0.000 2.182 83 K HA 0.365 4.632 4.320 -0.087 0.000 0.262 83 K C -1.237 175.361 176.600 -0.004 0.000 0.957 83 K CA -0.380 55.968 56.287 0.101 0.000 0.842 83 K CB 0.721 33.238 32.500 0.029 0.000 1.099 83 K HN 0.322 nan 8.250 nan 0.000 0.438 84 Y N -0.378 119.924 120.300 0.004 0.000 2.524 84 Y HA 0.740 5.237 4.550 -0.088 0.000 0.344 84 Y C 0.775 176.679 175.900 0.007 0.000 1.012 84 Y CA -0.839 57.266 58.100 0.008 0.000 1.068 84 Y CB 2.464 40.929 38.460 0.008 0.000 1.249 84 Y HN 0.708 nan 8.280 nan 0.000 0.468 85 G N 0.787 109.674 108.800 0.145 0.000 3.176 85 G HA2 0.757 4.665 3.960 -0.087 0.000 0.272 85 G HA3 0.757 4.665 3.960 -0.087 0.000 0.272 85 G C -1.491 173.476 174.900 0.112 0.000 1.349 85 G CA -1.028 44.127 45.100 0.092 0.000 0.953 85 G HN 0.696 nan 8.290 nan 0.000 0.559 86 I N -2.313 118.315 120.570 0.097 0.000 2.647 86 I HA 0.809 4.926 4.170 -0.087 0.000 0.295 86 I C -1.190 175.048 176.117 0.202 0.000 1.078 86 I CA -1.183 60.207 61.300 0.150 0.000 1.048 86 I CB 2.190 40.259 38.000 0.115 0.000 1.239 86 I HN 0.268 nan 8.210 nan 0.000 0.421 87 V N 5.245 125.290 119.914 0.218 0.000 2.769 87 V HA 0.437 4.505 4.120 -0.087 0.000 0.312 87 V C -0.656 175.488 176.094 0.084 0.000 1.061 87 V CA -0.678 61.717 62.300 0.158 0.000 0.931 87 V CB 2.310 34.181 31.823 0.080 0.000 1.010 87 V HN 0.631 nan 8.190 nan 0.000 0.433 88 L N 5.281 126.504 121.223 -0.000 0.000 2.321 88 L HA 0.500 4.788 4.340 -0.087 0.000 0.272 88 L C 0.394 177.224 176.870 -0.067 0.000 1.050 88 L CA -0.350 54.380 54.840 -0.183 0.000 0.893 88 L CB 0.155 42.083 42.059 -0.218 0.000 1.272 88 L HN 0.495 nan 8.230 nan 0.000 0.435 89 K N 2.544 122.915 120.400 -0.048 0.000 2.457 89 K HA -0.031 4.237 4.320 -0.087 0.000 0.269 89 K C 0.091 176.703 176.600 0.020 0.000 0.969 89 K CA 0.044 56.328 56.287 -0.006 0.000 0.921 89 K CB 0.088 32.586 32.500 -0.004 0.000 0.940 89 K HN 0.548 nan 8.250 nan 0.000 0.517 90 E N 1.466 121.679 120.200 0.023 0.000 2.299 90 E HA -0.004 4.294 4.350 -0.087 0.000 0.272 90 E C -0.371 176.265 176.600 0.060 0.000 1.043 90 E CA -0.220 56.204 56.400 0.040 0.000 0.895 90 E CB -0.064 29.644 29.700 0.013 0.000 1.011 90 E HN 0.361 nan 8.360 nan 0.000 0.432 91 F N 3.842 123.764 119.950 -0.046 0.000 2.494 91 F HA 0.128 4.604 4.527 -0.084 0.000 0.351 91 F C 0.591 176.364 175.800 -0.045 0.000 1.205 91 F CA -0.496 57.473 58.000 -0.051 0.000 1.125 91 F CB 0.340 39.306 39.000 -0.055 0.000 1.268 91 F HN 0.332 nan 8.300 nan 0.000 0.593 92 R N 8.803 128.975 120.500 -0.547 0.000 2.369 92 R HA 0.287 4.575 4.340 -0.087 0.000 0.310 92 R C -1.709 174.149 176.300 -0.737 0.000 1.141 92 R CA -1.796 54.021 56.100 -0.471 0.000 1.116 92 R CB 0.592 30.744 30.300 -0.246 0.000 1.135 92 R HN 0.347 nan 8.270 nan 0.000 0.529 93 P HA -0.204 nan 4.420 nan 0.000 0.222 93 P C -0.006 177.061 177.300 -0.388 0.000 1.142 93 P CA 1.117 63.808 63.100 -0.681 0.000 0.788 93 P CB 0.478 32.031 31.700 -0.245 0.000 0.767 94 E N 0.432 120.464 120.200 -0.280 0.000 2.107 94 E HA -0.112 4.186 4.350 -0.087 0.000 0.191 94 E C 1.103 177.614 176.600 -0.148 0.000 0.982 94 E CA 1.090 57.397 56.400 -0.155 0.000 0.809 94 E CB -0.772 28.886 29.700 -0.071 0.000 0.756 94 E HN 0.322 nan 8.360 nan 0.000 0.459 95 D N 0.498 120.786 120.400 -0.188 0.000 2.342 95 D HA 0.019 4.607 4.640 -0.087 0.000 0.221 95 D C -0.108 176.093 176.300 -0.166 0.000 1.101 95 D CA 0.060 53.977 54.000 -0.138 0.000 0.837 95 D CB 0.327 41.053 40.800 -0.123 0.000 0.938 95 D HN -0.059 nan 8.370 nan 0.000 0.508 96 Q N 1.459 121.105 119.800 -0.256 0.000 2.327 96 Q HA 0.215 4.503 4.340 -0.087 0.000 0.254 96 Q C -2.078 173.781 176.000 -0.236 0.000 0.952 96 Q CA -1.608 54.053 55.803 -0.238 0.000 0.884 96 Q CB 0.762 29.334 28.738 -0.277 0.000 1.224 96 Q HN 0.204 nan 8.270 nan 0.000 0.422 97 P HA 0.087 nan 4.420 nan 0.000 0.273 97 P C -0.841 176.333 177.300 -0.209 0.000 1.250 97 P CA -0.225 62.794 63.100 -0.136 0.000 0.793 97 P CB 0.618 32.263 31.700 -0.092 0.000 1.011 98 W N -0.048 121.153 121.300 -0.165 0.000 2.516 98 W HA 0.499 5.115 4.660 -0.072 0.000 0.343 98 W C -0.285 176.227 176.519 -0.012 0.000 1.094 98 W CA -0.596 56.690 57.345 -0.099 0.000 1.250 98 W CB 1.157 30.555 29.460 -0.103 0.000 1.308 98 W HN 0.123 nan 8.180 nan 0.000 0.588 99 L N 4.507 125.958 121.223 0.379 0.000 2.343 99 L HA 0.525 4.812 4.340 -0.087 0.000 0.278 99 L C -1.385 175.673 176.870 0.314 0.000 0.996 99 L CA -0.874 54.129 54.840 0.271 0.000 0.831 99 L CB 0.929 43.079 42.059 0.151 0.000 1.232 99 L HN 0.326 nan 8.230 nan 0.000 0.413 100 L N 5.636 127.077 121.223 0.364 0.000 2.287 100 L HA 0.605 4.893 4.340 -0.087 0.000 0.287 100 L C -0.727 176.259 176.870 0.193 0.000 1.022 100 L CA -0.005 54.986 54.840 0.251 0.000 0.814 100 L CB 0.865 43.071 42.059 0.245 0.000 1.217 100 L HN 0.604 nan 8.230 nan 0.000 0.420 101 R N 4.589 125.124 120.500 0.060 0.000 2.337 101 R HA 0.610 4.897 4.340 -0.087 0.000 0.319 101 R C -1.281 174.949 176.300 -0.116 0.000 0.954 101 R CA -0.783 55.314 56.100 -0.004 0.000 0.840 101 R CB 1.849 32.150 30.300 0.001 0.000 1.164 101 R HN 0.468 nan 8.270 nan 0.000 0.472 102 V N 3.786 123.581 119.914 -0.198 0.000 2.481 102 V HA 0.144 4.212 4.120 -0.087 0.000 0.286 102 V C 0.301 176.259 176.094 -0.227 0.000 1.042 102 V CA -0.972 61.101 62.300 -0.379 0.000 0.928 102 V CB 1.449 32.814 31.823 -0.764 0.000 0.986 102 V HN 0.860 nan 8.190 nan 0.000 0.462 103 N N 3.628 122.221 118.700 -0.179 0.000 2.696 103 N HA -0.172 4.516 4.740 -0.087 0.000 0.256 103 N C 0.576 176.047 175.510 -0.064 0.000 1.031 103 N CA 1.416 54.411 53.050 -0.092 0.000 0.730 103 N CB -0.998 37.444 38.487 -0.075 0.000 0.894 103 N HN 1.602 nan 8.380 nan 0.000 0.544 104 G N 0.452 109.220 108.800 -0.054 0.000 2.692 104 G HA2 -0.377 3.531 3.960 -0.087 0.000 0.248 104 G HA3 -0.377 3.531 3.960 -0.087 0.000 0.248 104 G C 0.788 175.666 174.900 -0.037 0.000 1.340 104 G CA 0.424 45.502 45.100 -0.036 0.000 0.896 104 G HN 0.277 nan 8.290 nan 0.000 0.570 105 K N 0.298 120.682 120.400 -0.026 0.000 2.211 105 K HA -0.019 4.248 4.320 -0.087 0.000 0.203 105 K C 2.754 179.336 176.600 -0.029 0.000 1.050 105 K CA 1.896 58.169 56.287 -0.024 0.000 0.945 105 K CB -0.517 31.973 32.500 -0.016 0.000 0.732 105 K HN 0.875 nan 8.250 nan 0.000 0.451 106 S N -0.748 114.934 115.700 -0.030 0.000 2.556 106 S HA 0.180 4.597 4.470 -0.087 0.000 0.216 106 S C 1.031 175.606 174.600 -0.042 0.000 0.970 106 S CA -0.279 57.902 58.200 -0.031 0.000 0.912 106 S CB 0.250 63.436 63.200 -0.022 0.000 0.790 106 S HN 0.177 nan 8.310 nan 0.000 0.504 107 G N 1.148 109.915 108.800 -0.055 0.000 2.543 107 G HA2 0.512 4.419 3.960 -0.087 0.000 0.290 107 G HA3 0.512 4.419 3.960 -0.087 0.000 0.290 107 G C -0.319 174.522 174.900 -0.098 0.000 1.310 107 G CA -1.208 43.847 45.100 -0.074 0.000 1.025 107 G HN 0.360 nan 8.290 nan 0.000 0.502 108 R N -0.419 120.007 120.500 -0.124 0.000 2.641 108 R HA 0.348 4.636 4.340 -0.087 0.000 0.269 108 R C -0.467 175.702 176.300 -0.219 0.000 1.074 108 R CA 0.274 56.251 56.100 -0.205 0.000 1.133 108 R CB 0.563 30.739 30.300 -0.207 0.000 1.029 108 R HN 0.356 nan 8.270 nan 0.000 0.488 109 K N 1.964 122.151 120.400 -0.355 0.000 2.482 109 K HA 0.394 4.661 4.320 -0.087 0.000 0.251 109 K C -1.367 175.052 176.600 -0.303 0.000 0.936 109 K CA -0.489 55.692 56.287 -0.177 0.000 0.791 109 K CB 1.630 34.083 32.500 -0.079 0.000 1.213 109 K HN 0.251 nan 8.250 nan 0.000 0.428 110 F N 1.091 121.139 119.950 0.163 0.000 2.577 110 F HA 0.461 4.944 4.527 -0.073 0.000 0.318 110 F C -0.052 175.887 175.800 0.231 0.000 1.065 110 F CA -1.030 57.134 58.000 0.273 0.000 0.929 110 F CB 1.803 41.091 39.000 0.480 0.000 1.237 110 F HN 0.237 nan 8.300 nan 0.000 0.468 111 K N 0.809 121.366 120.400 0.262 0.000 2.244 111 K HA 0.722 4.990 4.320 -0.087 0.000 0.260 111 K C -0.482 175.985 176.600 -0.222 0.000 0.951 111 K CA -0.380 55.871 56.287 -0.059 0.000 0.826 111 K CB 1.579 33.760 32.500 -0.532 0.000 1.108 111 K HN 0.799 nan 8.250 nan 0.000 0.433 112 G N 4.892 113.387 108.800 -0.508 0.000 2.347 112 G HA2 0.531 4.439 3.960 -0.087 0.000 0.314 112 G HA3 0.531 4.439 3.960 -0.087 0.000 0.314 112 G C -0.733 173.979 174.900 -0.313 0.000 1.126 112 G CA -0.679 43.717 45.100 -1.173 0.000 0.929 112 G HN 0.617 nan 8.290 nan 0.000 0.441 113 I N 1.864 122.357 120.570 -0.130 0.000 2.378 113 I HA 0.292 4.410 4.170 -0.087 0.000 0.291 113 I C 0.455 176.627 176.117 0.091 0.000 0.992 113 I CA -0.893 60.436 61.300 0.049 0.000 1.154 113 I CB 2.193 40.219 38.000 0.044 0.000 1.315 113 I HN 0.319 nan 8.210 nan 0.000 0.448 114 K N 6.451 126.869 120.400 0.031 0.000 2.451 114 K HA 0.054 4.321 4.320 -0.087 0.000 0.280 114 K C 0.017 176.535 176.600 -0.137 0.000 1.020 114 K CA -0.157 55.988 56.287 -0.237 0.000 1.008 114 K CB 0.645 32.964 32.500 -0.302 0.000 0.917 114 K HN 0.511 nan 8.250 nan 0.000 0.478 115 K N 2.923 123.238 120.400 -0.142 0.000 2.322 115 K HA 0.110 4.378 4.320 -0.087 0.000 0.283 115 K C 0.304 176.803 176.600 -0.168 0.000 1.042 115 K CA -0.079 56.114 56.287 -0.156 0.000 0.958 115 K CB 0.848 33.174 32.500 -0.291 0.000 0.984 115 K HN 0.769 nan 8.250 nan 0.000 0.473 116 G N 2.722 111.439 108.800 -0.137 0.000 3.735 116 G HA2 0.120 4.028 3.960 -0.087 0.000 0.283 116 G HA3 0.120 4.028 3.960 -0.087 0.000 0.283 116 G C 0.384 175.224 174.900 -0.100 0.000 1.007 116 G CA -0.404 44.629 45.100 -0.113 0.000 0.821 116 G HN 0.715 nan 8.290 nan 0.000 0.505 117 G N 1.112 109.840 108.800 -0.120 0.000 2.852 117 G HA2 0.361 4.269 3.960 -0.087 0.000 0.280 117 G HA3 0.361 4.269 3.960 -0.087 0.000 0.280 117 G C 0.161 175.013 174.900 -0.080 0.000 0.731 117 G CA -0.140 44.904 45.100 -0.094 0.000 2.037 117 G HN 0.184 nan 8.290 nan 0.000 0.560 118 V N 2.601 122.478 119.914 -0.062 0.000 2.585 118 V HA 0.093 4.161 4.120 -0.087 0.000 0.296 118 V C 1.314 177.391 176.094 -0.028 0.000 1.035 118 V CA -0.122 62.151 62.300 -0.044 0.000 1.084 118 V CB 0.028 31.826 31.823 -0.041 0.000 0.953 118 V HN 0.844 nan 8.190 nan 0.000 0.483 119 T N 4.892 119.437 114.554 -0.016 0.000 1.601 119 T HA -0.209 4.089 4.350 -0.087 0.000 0.600 119 T C 0.335 175.026 174.700 -0.015 0.000 0.969 119 T CA 1.342 63.437 62.100 -0.009 0.000 3.059 119 T CB 0.008 68.876 68.868 -0.000 0.000 1.788 119 T HN 1.009 nan 8.240 nan 0.000 0.385 120 E N 0.578 120.768 120.200 -0.016 0.000 4.347 120 E HA 0.335 4.632 4.350 -0.087 0.000 0.170 120 E C 0.370 176.962 176.600 -0.014 0.000 1.224 120 E CA -0.748 55.641 56.400 -0.017 0.000 0.735 120 E CB 0.221 29.906 29.700 -0.025 0.000 2.611 120 E HN 0.431 nan 8.360 nan 0.000 0.520 121 N N 0.529 119.217 118.700 -0.019 0.000 2.338 121 N HA 0.217 4.905 4.740 -0.087 0.000 0.251 121 N C -0.976 174.523 175.510 -0.019 0.000 1.199 121 N CA 0.426 53.468 53.050 -0.014 0.000 0.879 121 N CB 1.347 39.825 38.487 -0.015 0.000 1.159 121 N HN 0.447 nan 8.380 nan 0.000 0.514 122 T N -2.392 112.144 114.554 -0.029 0.000 2.792 122 T HA 0.704 5.002 4.350 -0.087 0.000 0.303 122 T C -0.650 174.025 174.700 -0.043 0.000 1.310 122 T CA -0.687 61.387 62.100 -0.044 0.000 1.007 122 T CB 2.209 71.015 68.868 -0.103 0.000 1.335 122 T HN 0.005 nan 8.240 nan 0.000 0.504 123 S N -0.281 115.400 115.700 -0.031 0.000 2.565 123 S HA 0.651 5.068 4.470 -0.087 0.000 0.269 123 S C -1.793 172.819 174.600 0.019 0.000 1.153 123 S CA -1.064 57.141 58.200 0.009 0.000 0.835 123 S CB 0.702 63.961 63.200 0.097 0.000 1.122 123 S HN 0.758 nan 8.310 nan 0.000 0.462 124 Y N 0.532 120.933 120.300 0.169 0.000 2.299 124 Y HA 0.609 5.124 4.550 -0.059 0.000 0.326 124 Y C -0.465 175.500 175.900 0.109 0.000 1.164 124 Y CA 0.022 58.255 58.100 0.222 0.000 1.234 124 Y CB 0.866 39.485 38.460 0.264 0.000 1.219 124 Y HN 0.680 nan 8.280 nan 0.000 0.497 125 Y N 2.172 122.683 120.300 0.351 0.000 2.499 125 Y HA 0.446 4.957 4.550 -0.066 0.000 0.347 125 Y C -0.646 175.449 175.900 0.324 0.000 0.987 125 Y CA -1.279 56.987 58.100 0.278 0.000 1.044 125 Y CB 1.375 39.985 38.460 0.250 0.000 1.245 125 Y HN 0.288 nan 8.280 nan 0.000 0.461 126 I N 3.632 124.401 120.570 0.332 0.000 2.336 126 I HA 0.200 4.318 4.170 -0.087 0.000 0.292 126 I C -0.883 175.438 176.117 0.340 0.000 0.991 126 I CA -0.874 60.606 61.300 0.300 0.000 1.227 126 I CB 0.401 38.502 38.000 0.168 0.000 1.366 126 I HN 0.411 nan 8.210 nan 0.000 0.466 127 F N 4.359 124.393 119.950 0.141 0.000 2.388 127 F HA 0.384 4.848 4.527 -0.106 0.000 0.358 127 F C 0.755 176.761 175.800 0.344 0.000 1.122 127 F CA -0.626 57.485 58.000 0.185 0.000 1.056 127 F CB 1.535 40.510 39.000 -0.042 0.000 1.155 127 F HN 0.385 nan 8.300 nan 0.000 0.461 128 T N 0.859 115.671 114.554 0.431 0.000 2.863 128 T HA 0.433 4.731 4.350 -0.087 0.000 0.285 128 T C -0.679 174.016 174.700 -0.009 0.000 1.009 128 T CA -0.965 61.286 62.100 0.252 0.000 0.989 128 T CB 1.810 70.805 68.868 0.211 0.000 1.004 128 T HN 0.575 nan 8.240 nan 0.000 0.455 129 Q N 1.029 120.649 119.800 -0.299 0.000 2.293 129 Q HA 0.475 4.763 4.340 -0.087 0.000 0.251 129 Q C -0.775 175.086 176.000 -0.233 0.000 0.930 129 Q CA -0.720 54.734 55.803 -0.582 0.000 0.893 129 Q CB 0.613 28.937 28.738 -0.691 0.000 1.215 129 Q HN 0.886 nan 8.270 nan 0.000 0.425 130 C N 4.355 123.540 119.300 -0.190 0.000 2.349 130 C HA 0.322 4.730 4.460 -0.087 0.000 0.361 130 C C -1.164 173.788 174.990 -0.062 0.000 1.189 130 C CA -1.287 57.686 59.018 -0.074 0.000 2.155 130 C CB 0.725 28.446 27.740 -0.032 0.000 2.336 130 C HN 0.827 nan 8.230 nan 0.000 0.540 131 P HA -0.150 nan 4.420 nan 0.000 0.216 131 P C 0.946 178.237 177.300 -0.015 0.000 1.150 131 P CA 1.524 64.611 63.100 -0.022 0.000 0.843 131 P CB -0.051 31.643 31.700 -0.011 0.000 0.787 132 D N -1.817 118.577 120.400 -0.010 0.000 2.363 132 D HA 0.008 4.595 4.640 -0.087 0.000 0.226 132 D C 1.465 177.770 176.300 0.009 0.000 1.020 132 D CA 1.003 55.004 54.000 0.001 0.000 0.892 132 D CB -0.722 40.081 40.800 0.006 0.000 0.900 132 D HN 0.275 nan 8.370 nan 0.000 0.531 133 G N -0.227 108.571 108.800 -0.004 0.000 2.234 133 G HA2 -0.165 3.743 3.960 -0.087 0.000 0.235 133 G HA3 -0.165 3.743 3.960 -0.087 0.000 0.235 133 G C 0.545 175.485 174.900 0.066 0.000 0.997 133 G CA 0.274 45.392 45.100 0.030 0.000 0.623 133 G HN 0.818 nan 8.290 nan 0.000 0.514 134 A N -0.212 122.630 122.820 0.037 0.000 2.313 134 A HA 0.745 5.013 4.320 -0.087 0.000 0.261 134 A C -0.217 177.346 177.584 -0.035 0.000 1.090 134 A CA -0.022 52.067 52.037 0.087 0.000 0.807 134 A CB 0.398 19.437 19.000 0.066 0.000 1.055 134 A HN 0.636 nan 8.150 nan 0.000 0.492 135 F N -0.079 119.894 119.950 0.038 0.000 2.425 135 F HA 0.400 4.868 4.527 -0.098 0.000 0.331 135 F C 0.746 176.462 175.800 -0.139 0.000 1.085 135 F CA 0.220 58.203 58.000 -0.028 0.000 1.028 135 F CB 1.686 40.710 39.000 0.041 0.000 1.177 135 F HN 0.578 nan 8.300 nan 0.000 0.487 136 E N 1.663 121.852 120.200 -0.018 0.000 2.187 136 E HA 0.654 4.952 4.350 -0.087 0.000 0.268 136 E C -1.202 175.059 176.600 -0.565 0.000 0.896 136 E CA -1.007 55.209 56.400 -0.306 0.000 0.766 136 E CB 2.009 31.567 29.700 -0.236 0.000 1.142 136 E HN 0.599 nan 8.360 nan 0.000 0.408 137 A N 3.521 125.811 122.820 -0.884 0.000 2.304 137 A HA 0.702 4.970 4.320 -0.087 0.000 0.323 137 A C -1.218 175.892 177.584 -0.791 0.000 1.195 137 A CA -0.433 51.071 52.037 -0.888 0.000 0.826 137 A CB 0.233 18.541 19.000 -1.154 0.000 1.184 137 A HN 0.502 nan 8.150 nan 0.000 0.496 138 F N 2.992 122.837 119.950 -0.174 0.000 2.540 138 F HA 0.531 5.000 4.527 -0.097 0.000 0.317 138 F C -2.128 173.505 175.800 -0.278 0.000 1.104 138 F CA -2.265 55.584 58.000 -0.252 0.000 0.913 138 F CB 2.528 41.058 39.000 -0.783 0.000 1.170 138 F HN 0.361 nan 8.300 nan 0.000 0.450 139 P HA 0.105 nan 4.420 nan 0.000 0.275 139 P C -0.602 176.617 177.300 -0.135 0.000 1.228 139 P CA -0.129 62.572 63.100 -0.664 0.000 0.786 139 P CB 1.521 32.914 31.700 -0.511 0.000 0.927 140 V N 3.490 123.365 119.914 -0.066 0.000 2.508 140 V HA -0.027 4.041 4.120 -0.087 0.000 0.281 140 V C 1.954 178.152 176.094 0.173 0.000 1.041 140 V CA 0.403 62.780 62.300 0.128 0.000 1.016 140 V CB -0.041 31.896 31.823 0.190 0.000 0.984 140 V HN 0.717 nan 8.190 nan 0.000 0.478 141 H N 5.033 124.178 119.070 0.124 0.000 2.294 141 H HA 0.145 4.635 4.556 -0.110 0.000 0.306 141 H C 0.736 176.141 175.328 0.128 0.000 1.065 141 H CA 1.721 57.843 56.048 0.122 0.000 1.343 141 H CB 0.339 30.187 29.762 0.143 0.000 1.396 141 H HN 0.740 nan 8.280 nan 0.000 0.506 142 N N -1.416 117.338 118.700 0.091 0.000 2.357 142 N HA 0.146 4.834 4.740 -0.087 0.000 0.284 142 N C -2.002 173.564 175.510 0.093 0.000 1.236 142 N CA -0.763 52.272 53.050 -0.025 0.000 0.774 142 N CB 1.923 40.343 38.487 -0.112 0.000 1.534 142 N HN 0.234 nan 8.380 nan 0.000 0.478 143 W N 3.017 124.157 121.300 -0.268 0.000 2.475 143 W HA 0.444 5.178 4.660 0.124 0.000 0.320 143 W C -1.829 174.513 176.519 -0.295 0.000 1.022 143 W CA -0.566 56.683 57.345 -0.160 0.000 1.240 143 W CB 0.406 29.782 29.460 -0.139 0.000 1.328 143 W HN 0.532 nan 8.180 nan 0.000 0.439 144 Y N 4.340 124.827 120.300 0.313 0.000 2.377 144 Y HA 0.300 4.771 4.550 -0.132 0.000 0.339 144 Y C 0.644 176.676 175.900 0.220 0.000 1.011 144 Y CA -0.698 57.535 58.100 0.222 0.000 1.093 144 Y CB 1.308 39.859 38.460 0.152 0.000 1.201 144 Y HN 0.239 nan 8.280 nan 0.000 0.455 145 N N 3.112 121.959 118.700 0.244 0.000 2.422 145 N HA 0.279 4.967 4.740 -0.087 0.000 0.266 145 N C -1.576 173.962 175.510 0.047 0.000 1.007 145 N CA -0.225 52.943 53.050 0.196 0.000 0.941 145 N CB 0.714 39.301 38.487 0.167 0.000 1.115 145 N HN 0.418 nan 8.380 nan 0.000 0.492 146 F N 0.763 120.683 119.950 -0.050 0.000 2.427 146 F HA 0.360 4.821 4.527 -0.110 0.000 0.346 146 F C 0.952 176.881 175.800 0.214 0.000 1.120 146 F CA -0.469 57.517 58.000 -0.024 0.000 1.033 146 F CB 1.577 40.315 39.000 -0.437 0.000 1.126 146 F HN 0.245 nan 8.300 nan 0.000 0.462 147 T N 1.256 116.146 114.554 0.560 0.000 2.903 147 T HA 0.549 4.847 4.350 -0.087 0.000 0.299 147 T C -3.128 171.927 174.700 0.592 0.000 1.093 147 T CA -2.916 59.543 62.100 0.599 0.000 1.002 147 T CB 2.021 71.121 68.868 0.387 0.000 1.127 147 T HN 0.052 nan 8.240 nan 0.000 0.488 148 P HA 0.026 nan 4.420 nan 0.000 0.261 148 P C 0.897 178.300 177.300 0.172 0.000 1.173 148 P CA -0.342 62.770 63.100 0.020 0.000 0.760 148 P CB 0.307 31.990 31.700 -0.027 0.000 0.783 149 L N 5.159 126.424 121.223 0.070 0.000 2.129 149 L HA -0.213 4.075 4.340 -0.087 0.000 0.212 149 L C 2.080 179.051 176.870 0.168 0.000 1.087 149 L CA 2.170 57.094 54.840 0.140 0.000 0.757 149 L CB -1.398 40.674 42.059 0.022 0.000 0.896 149 L HN 0.434 nan 8.230 nan 0.000 0.434 150 A N -0.804 122.058 122.820 0.070 0.000 2.125 150 A HA -0.178 4.089 4.320 -0.087 0.000 0.219 150 A C 2.261 179.870 177.584 0.042 0.000 1.156 150 A CA 1.370 53.433 52.037 0.043 0.000 0.671 150 A CB -0.558 18.444 19.000 0.004 0.000 0.794 150 A HN 0.546 nan 8.150 nan 0.000 0.459 151 R N -0.740 119.787 120.500 0.046 0.000 2.297 151 R HA 0.079 4.366 4.340 -0.087 0.000 0.197 151 R C -0.317 175.844 176.300 -0.233 0.000 0.943 151 R CA 0.143 56.190 56.100 -0.088 0.000 1.038 151 R CB 0.011 30.233 30.300 -0.129 0.000 0.957 151 R HN 0.613 nan 8.270 nan 0.000 0.484 152 H N 1.427 120.513 119.070 0.027 0.000 2.458 152 H HA 0.309 4.812 4.556 -0.089 0.000 0.330 152 H C 0.217 175.556 175.328 0.017 0.000 1.111 152 H CA -0.460 55.603 56.048 0.025 0.000 1.245 152 H CB 1.517 31.297 29.762 0.030 0.000 1.456 152 H HN 0.116 nan 8.280 nan 0.000 0.488 153 R N 0.000 120.560 120.500 0.100 0.000 2.786 153 R HA 0.000 4.288 4.340 -0.087 0.000 0.208 153 R CA 0.000 56.138 56.100 0.064 0.000 0.921 153 R CB 0.000 30.318 30.300 0.031 0.000 0.687 153 R HN 0.000 nan 8.270 nan 0.000 0.535