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 2zjc_1_C DATA FIRST_RESID 8 DATA SEQUENCE PSDMPVAHVV ANPQAEGQLQ WKNAGANALL ANGVELRDNQ LVVPSEGLYL DATA SEQUENCE IYSQVLFSGQ GcPSTHVLLT HTISRIAVSY QTPVNLLSAI RSPcQXXXXX DATA SEQUENCE XXXANPWYEP IYLGGVFQLE PGDRLSAEIN RPDYLDFAST GQVYFGIIAL 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 0.000 177.298 177.300 -0.004 0.000 1.155 8 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 8 P CB 0.000 31.700 31.700 0.000 0.000 0.726 9 S N -1.353 114.345 115.700 -0.003 0.000 3.331 9 S HA 0.418 4.888 4.470 0.001 0.000 0.316 9 S C -0.668 173.929 174.600 -0.006 0.000 1.104 9 S CA 0.276 58.472 58.200 -0.006 0.000 0.977 9 S CB 0.291 63.486 63.200 -0.009 0.000 1.370 9 S HN 0.167 nan 8.310 nan 0.000 0.731 10 D N 0.488 120.882 120.400 -0.010 0.000 2.380 10 D HA 0.257 4.897 4.640 0.001 0.000 0.212 10 D C -0.063 176.229 176.300 -0.013 0.000 1.021 10 D CA 0.514 54.508 54.000 -0.010 0.000 0.884 10 D CB 0.071 40.863 40.800 -0.013 0.000 1.001 10 D HN 0.212 nan 8.370 nan 0.000 0.506 11 M N 1.520 121.109 119.600 -0.019 0.000 2.180 11 M HA 0.314 4.794 4.480 0.001 0.000 0.358 11 M C -2.402 173.891 176.300 -0.012 0.000 1.233 11 M CA -2.501 52.780 55.300 -0.033 0.000 1.114 11 M CB 0.452 33.019 32.600 -0.056 0.000 1.594 11 M HN -0.328 nan 8.290 nan 0.000 0.467 12 P HA -0.009 nan 4.420 nan 0.000 0.257 12 P C -0.692 176.648 177.300 0.066 0.000 1.162 12 P CA 0.267 63.402 63.100 0.058 0.000 0.762 12 P CB 0.273 32.060 31.700 0.144 0.000 0.753 13 V N 3.132 123.076 119.914 0.051 0.000 2.851 13 V HA 0.813 4.934 4.120 0.001 0.000 0.307 13 V C -1.454 174.648 176.094 0.013 0.000 1.129 13 V CA -0.614 61.713 62.300 0.045 0.000 0.932 13 V CB 2.145 33.992 31.823 0.039 0.000 1.024 13 V HN 0.591 nan 8.190 nan 0.000 0.426 14 A N 4.190 127.004 122.820 -0.011 0.000 2.488 14 A HA 0.831 5.151 4.320 0.001 0.000 0.298 14 A C -1.573 175.981 177.584 -0.051 0.000 1.044 14 A CA -0.412 51.575 52.037 -0.083 0.000 0.693 14 A CB 1.551 20.414 19.000 -0.229 0.000 1.272 14 A HN 1.434 nan 8.150 nan 0.000 0.402 15 H N 0.962 119.967 119.070 -0.108 0.000 3.162 15 H HA 0.526 5.082 4.556 0.001 0.000 0.309 15 H C -0.823 174.481 175.328 -0.040 0.000 1.156 15 H CA -0.281 55.730 56.048 -0.061 0.000 1.586 15 H CB 1.142 30.945 29.762 0.069 0.000 1.740 15 H HN 0.900 nan 8.280 nan 0.000 0.525 16 V N 2.847 122.579 119.914 -0.302 0.000 2.975 16 V HA 0.862 4.983 4.120 0.001 0.000 0.318 16 V C -0.238 175.887 176.094 0.051 0.000 1.077 16 V CA -0.407 61.843 62.300 -0.084 0.000 1.000 16 V CB 1.536 33.318 31.823 -0.068 0.000 1.066 16 V HN 0.537 nan 8.190 nan 0.000 0.452 17 V N -0.558 119.551 119.914 0.325 0.000 3.040 17 V HA 0.991 5.112 4.120 0.001 0.000 0.312 17 V C 0.338 176.746 176.094 0.523 0.000 1.115 17 V CA -0.571 62.022 62.300 0.488 0.000 0.998 17 V CB 1.254 33.277 31.823 0.333 0.000 1.042 17 V HN 1.875 nan 8.190 nan 0.000 0.433 18 A N 2.198 125.252 122.820 0.390 0.000 2.511 18 A HA 0.415 4.735 4.320 0.001 0.000 0.242 18 A C 0.333 177.883 177.584 -0.057 0.000 1.069 18 A CA 0.296 52.354 52.037 0.036 0.000 0.763 18 A CB -0.481 18.561 19.000 0.069 0.000 1.001 18 A HN 1.283 nan 8.150 nan 0.000 0.498 19 N N 3.174 121.774 118.700 -0.166 0.000 2.406 19 N HA 0.257 4.998 4.740 0.001 0.000 0.251 19 N C -1.447 173.741 175.510 -0.538 0.000 1.069 19 N CA -1.989 50.918 53.050 -0.239 0.000 0.947 19 N CB 0.968 39.373 38.487 -0.137 0.000 1.111 19 N HN 0.277 nan 8.380 nan 0.000 0.497 20 P HA -0.149 nan 4.420 nan 0.000 0.222 20 P C 0.354 177.339 177.300 -0.525 0.000 1.147 20 P CA 1.123 63.614 63.100 -1.016 0.000 0.790 20 P CB 0.368 31.730 31.700 -0.564 0.000 0.780 21 Q N -0.401 119.216 119.800 -0.305 0.000 2.472 21 Q HA 0.131 4.472 4.340 0.001 0.000 0.208 21 Q C 0.988 176.906 176.000 -0.137 0.000 0.958 21 Q CA 0.232 55.934 55.803 -0.168 0.000 0.932 21 Q CB -0.320 28.351 28.738 -0.112 0.000 1.007 21 Q HN 0.186 nan 8.270 nan 0.000 0.508 22 A N 1.992 124.704 122.820 -0.180 0.000 2.376 22 A HA 0.105 4.426 4.320 0.001 0.000 0.298 22 A C 0.175 177.732 177.584 -0.044 0.000 1.271 22 A CA -0.287 51.686 52.037 -0.106 0.000 0.926 22 A CB 0.118 19.047 19.000 -0.118 0.000 1.141 22 A HN -0.052 nan 8.150 nan 0.000 0.539 23 E N 2.411 122.595 120.200 -0.026 0.000 2.351 23 E HA 0.228 4.579 4.350 0.001 0.000 0.266 23 E C 1.080 177.682 176.600 0.004 0.000 1.031 23 E CA 1.067 57.467 56.400 -0.001 0.000 0.911 23 E CB 0.454 30.147 29.700 -0.011 0.000 0.986 23 E HN 1.187 nan 8.360 nan 0.000 0.446 24 G N 4.773 113.585 108.800 0.020 0.000 2.395 24 G HA2 -0.303 3.658 3.960 0.001 0.000 0.292 24 G HA3 -0.303 3.658 3.960 0.001 0.000 0.292 24 G C 0.032 174.933 174.900 0.001 0.000 0.953 24 G CA 1.293 46.398 45.100 0.009 0.000 1.207 24 G HN 0.535 nan 8.290 nan 0.000 0.503 25 Q N -0.525 119.276 119.800 0.002 0.000 2.443 25 Q HA 0.302 4.643 4.340 0.001 0.000 0.258 25 Q C -0.935 175.027 176.000 -0.063 0.000 0.967 25 Q CA -0.970 54.814 55.803 -0.031 0.000 0.951 25 Q CB 1.129 29.843 28.738 -0.039 0.000 1.459 25 Q HN 0.376 nan 8.270 nan 0.000 0.415 26 L N 4.090 125.235 121.223 -0.131 0.000 2.385 26 L HA 0.264 4.605 4.340 0.001 0.000 0.281 26 L C -0.701 175.928 176.870 -0.402 0.000 1.106 26 L CA 0.460 55.119 54.840 -0.302 0.000 0.856 26 L CB 0.637 42.455 42.059 -0.402 0.000 1.186 26 L HN 0.687 nan 8.230 nan 0.000 0.453 27 Q N 5.523 125.101 119.800 -0.371 0.000 2.381 27 Q HA 0.225 4.565 4.340 0.001 0.000 0.263 27 Q C -1.545 174.324 176.000 -0.217 0.000 1.030 27 Q CA -0.688 54.959 55.803 -0.260 0.000 0.772 27 Q CB 0.895 29.557 28.738 -0.126 0.000 1.232 27 Q HN 0.595 nan 8.270 nan 0.000 0.476 28 W N 4.068 125.405 121.300 0.063 0.000 2.238 28 W HA 0.306 4.966 4.660 0.001 0.000 0.321 28 W C 0.348 176.894 176.519 0.046 0.000 1.293 28 W CA -0.505 56.889 57.345 0.082 0.000 1.204 28 W CB 0.747 30.299 29.460 0.153 0.000 1.167 28 W HN 0.199 nan 8.180 nan 0.000 0.553 29 K N 2.128 122.718 120.400 0.316 0.000 2.477 29 K HA 0.174 4.494 4.320 0.001 0.000 0.255 29 K C -1.266 175.420 176.600 0.142 0.000 0.952 29 K CA -1.387 55.003 56.287 0.171 0.000 0.826 29 K CB 1.866 34.424 32.500 0.097 0.000 1.331 29 K HN 0.339 nan 8.250 nan 0.000 0.437 30 N N 0.856 119.610 118.700 0.090 0.000 2.645 30 N HA 0.391 5.131 4.740 0.001 0.000 0.233 30 N C -1.702 173.845 175.510 0.062 0.000 1.058 30 N CA -0.205 52.887 53.050 0.070 0.000 0.942 30 N CB 0.510 39.023 38.487 0.042 0.000 1.210 30 N HN 0.565 nan 8.380 nan 0.000 0.512 31 A N 2.422 125.286 122.820 0.073 0.000 2.402 31 A HA 0.736 5.056 4.320 0.001 0.000 0.291 31 A C 0.237 177.855 177.584 0.056 0.000 1.051 31 A CA -0.257 51.813 52.037 0.055 0.000 0.716 31 A CB 0.529 19.557 19.000 0.047 0.000 1.223 31 A HN 1.000 nan 8.150 nan 0.000 0.425 32 G N 0.972 109.797 108.800 0.041 0.000 2.892 32 G HA2 0.376 4.337 3.960 0.001 0.000 0.686 32 G HA3 0.376 4.337 3.960 0.001 0.000 0.686 32 G C 0.436 175.362 174.900 0.043 0.000 1.244 32 G CA -0.099 45.023 45.100 0.037 0.000 0.947 32 G HN 2.380 nan 8.290 nan 0.000 0.584 33 A N 1.936 124.775 122.820 0.030 0.000 2.455 33 A HA 0.555 4.876 4.320 0.001 0.000 0.244 33 A C 1.496 179.096 177.584 0.027 0.000 1.099 33 A CA 1.180 53.233 52.037 0.026 0.000 0.786 33 A CB 0.015 19.023 19.000 0.013 0.000 1.051 33 A HN 2.236 nan 8.150 nan 0.000 0.508 34 N N -2.700 116.007 118.700 0.012 0.000 2.901 34 N HA -0.154 4.587 4.740 0.001 0.000 0.248 34 N C -0.286 175.243 175.510 0.033 0.000 1.044 34 N CA 1.341 54.386 53.050 -0.009 0.000 0.847 34 N CB -1.770 36.709 38.487 -0.013 0.000 1.127 34 N HN 1.461 nan 8.380 nan 0.000 0.562 35 A N 0.073 122.938 122.820 0.075 0.000 2.414 35 A HA 0.846 5.167 4.320 0.001 0.000 0.306 35 A C -0.288 177.352 177.584 0.094 0.000 1.054 35 A CA -0.530 51.596 52.037 0.149 0.000 0.724 35 A CB 1.400 20.488 19.000 0.146 0.000 1.267 35 A HN 0.098 nan 8.150 nan 0.000 0.418 36 L N 0.841 122.132 121.223 0.113 0.000 2.279 36 L HA 0.857 5.198 4.340 0.001 0.000 0.262 36 L C -1.002 175.887 176.870 0.032 0.000 1.019 36 L CA -0.938 53.938 54.840 0.061 0.000 0.823 36 L CB 2.223 44.316 42.059 0.056 0.000 1.358 36 L HN 0.630 nan 8.230 nan 0.000 0.432 37 L N 1.687 122.917 121.223 0.012 0.000 2.868 37 L HA 0.686 5.027 4.340 0.001 0.000 0.235 37 L C -1.359 175.510 176.870 -0.002 0.000 0.993 37 L CA 0.284 55.118 54.840 -0.011 0.000 1.070 37 L CB 0.657 42.708 42.059 -0.014 0.000 1.371 37 L HN 0.723 nan 8.230 nan 0.000 0.554 38 A N 2.332 125.153 122.820 0.001 0.000 2.583 38 A HA 0.782 5.102 4.320 0.001 0.000 0.289 38 A C 0.018 177.609 177.584 0.010 0.000 1.151 38 A CA -0.100 51.941 52.037 0.007 0.000 0.695 38 A CB 1.135 20.140 19.000 0.009 0.000 1.290 38 A HN 0.668 nan 8.150 nan 0.000 0.419 39 N N -0.571 118.135 118.700 0.010 0.000 2.725 39 N HA -0.221 4.520 4.740 0.001 0.000 0.249 39 N C 0.923 176.445 175.510 0.020 0.000 1.103 39 N CA 2.578 55.636 53.050 0.013 0.000 0.707 39 N CB -1.312 37.183 38.487 0.013 0.000 1.043 39 N HN 2.320 nan 8.380 nan 0.000 0.553 40 G N -2.680 106.129 108.800 0.016 0.000 2.218 40 G HA2 -0.273 3.687 3.960 0.001 0.000 0.216 40 G HA3 -0.273 3.687 3.960 0.001 0.000 0.216 40 G C -0.029 174.878 174.900 0.011 0.000 0.994 40 G CA 0.048 45.157 45.100 0.016 0.000 0.637 40 G HN 0.402 nan 8.290 nan 0.000 0.505 41 V N 1.604 121.523 119.914 0.007 0.000 2.555 41 V HA 0.491 4.611 4.120 0.001 0.000 0.286 41 V C 0.474 176.549 176.094 -0.031 0.000 1.044 41 V CA 0.191 62.481 62.300 -0.017 0.000 1.026 41 V CB 1.423 33.229 31.823 -0.028 0.000 0.981 41 V HN 0.402 nan 8.190 nan 0.000 0.480 42 E N 2.870 123.046 120.200 -0.040 0.000 2.227 42 E HA 0.526 4.876 4.350 0.001 0.000 0.268 42 E C -1.201 175.373 176.600 -0.044 0.000 0.907 42 E CA -1.026 55.355 56.400 -0.032 0.000 0.786 42 E CB 2.528 32.218 29.700 -0.017 0.000 1.191 42 E HN 0.472 nan 8.360 nan 0.000 0.411 43 L N 3.304 124.513 121.223 -0.024 0.000 2.262 43 L HA 0.379 4.719 4.340 0.001 0.000 0.288 43 L C -1.002 175.883 176.870 0.025 0.000 1.035 43 L CA 0.104 54.944 54.840 -0.000 0.000 0.820 43 L CB 0.191 42.261 42.059 0.018 0.000 1.204 43 L HN 0.436 nan 8.230 nan 0.000 0.424 44 R N 3.700 124.219 120.500 0.032 0.000 2.744 44 R HA 0.382 4.723 4.340 0.001 0.000 0.279 44 R C -0.867 175.465 176.300 0.053 0.000 0.977 44 R CA -0.963 55.157 56.100 0.035 0.000 0.906 44 R CB 1.477 31.787 30.300 0.017 0.000 1.197 44 R HN 0.588 nan 8.270 nan 0.000 0.463 45 D N 1.917 122.347 120.400 0.049 0.000 2.706 45 D HA -0.239 4.401 4.640 0.001 0.000 0.230 45 D C -0.033 176.320 176.300 0.087 0.000 1.184 45 D CA 1.386 55.418 54.000 0.054 0.000 0.628 45 D CB -0.758 40.063 40.800 0.036 0.000 1.019 45 D HN 0.865 nan 8.370 nan 0.000 0.415 46 N N -0.967 117.809 118.700 0.127 0.000 2.828 46 N HA -0.244 4.496 4.740 0.001 0.000 0.248 46 N C -0.782 174.923 175.510 0.325 0.000 1.044 46 N CA 1.642 54.831 53.050 0.230 0.000 0.851 46 N CB -0.371 38.218 38.487 0.171 0.000 1.136 46 N HN 0.608 nan 8.380 nan 0.000 0.572 47 Q N -0.160 119.762 119.800 0.203 0.000 2.394 47 Q HA 0.538 4.879 4.340 0.001 0.000 0.273 47 Q C -0.579 175.472 176.000 0.085 0.000 1.089 47 Q CA -0.828 55.085 55.803 0.183 0.000 0.812 47 Q CB 1.802 30.601 28.738 0.101 0.000 1.353 47 Q HN 0.174 nan 8.270 nan 0.000 0.438 48 L N 2.270 123.516 121.223 0.039 0.000 2.281 48 L HA 0.327 4.667 4.340 0.001 0.000 0.285 48 L C -0.663 176.145 176.870 -0.103 0.000 1.074 48 L CA -0.664 54.095 54.840 -0.135 0.000 0.817 48 L CB 0.774 42.592 42.059 -0.401 0.000 1.168 48 L HN 0.305 nan 8.230 nan 0.000 0.434 49 V N 4.769 124.629 119.914 -0.091 0.000 2.383 49 V HA 0.207 4.327 4.120 0.001 0.000 0.275 49 V C 0.232 176.265 176.094 -0.101 0.000 1.036 49 V CA -0.681 61.570 62.300 -0.082 0.000 0.889 49 V CB 1.732 33.527 31.823 -0.047 0.000 0.985 49 V HN 0.524 nan 8.190 nan 0.000 0.459 50 V N 6.971 126.803 119.914 -0.136 0.000 2.498 50 V HA 0.481 4.602 4.120 0.001 0.000 0.279 50 V C -1.354 174.712 176.094 -0.047 0.000 1.048 50 V CA -1.138 61.073 62.300 -0.148 0.000 0.967 50 V CB 1.694 33.276 31.823 -0.401 0.000 0.988 50 V HN 0.737 nan 8.190 nan 0.000 0.473 51 P HA 0.124 nan 4.420 nan 0.000 0.228 51 P C 0.193 177.529 177.300 0.061 0.000 1.166 51 P CA 0.643 63.766 63.100 0.039 0.000 0.812 51 P CB 0.371 32.099 31.700 0.047 0.000 0.857 52 S N -1.627 114.144 115.700 0.118 0.000 2.588 52 S HA 0.372 4.842 4.470 0.001 0.000 0.275 52 S C -0.679 174.024 174.600 0.172 0.000 1.130 52 S CA -0.957 57.312 58.200 0.116 0.000 0.855 52 S CB 1.788 65.044 63.200 0.092 0.000 1.116 52 S HN -0.022 nan 8.310 nan 0.000 0.472 53 E N 0.174 120.446 120.200 0.119 0.000 2.414 53 E HA 0.464 4.814 4.350 0.001 0.000 0.263 53 E C 0.282 176.977 176.600 0.159 0.000 1.000 53 E CA 0.348 56.828 56.400 0.134 0.000 0.914 53 E CB -0.004 29.743 29.700 0.079 0.000 0.948 53 E HN 1.046 nan 8.360 nan 0.000 0.444 54 G N 2.653 111.588 108.800 0.225 0.000 2.316 54 G HA2 0.193 4.153 3.960 0.001 0.000 0.296 54 G HA3 0.193 4.153 3.960 0.001 0.000 0.296 54 G C -1.474 173.531 174.900 0.175 0.000 1.399 54 G CA -1.033 44.133 45.100 0.109 0.000 0.833 54 G HN 0.495 nan 8.290 nan 0.000 0.565 55 L N 0.626 121.862 121.223 0.022 0.000 2.290 55 L HA 0.492 4.833 4.340 0.001 0.000 0.284 55 L C -0.830 176.022 176.870 -0.029 0.000 1.078 55 L CA -0.559 54.323 54.840 0.071 0.000 0.815 55 L CB 0.666 42.733 42.059 0.014 0.000 1.162 55 L HN 0.460 nan 8.230 nan 0.000 0.435 56 Y N 2.937 123.282 120.300 0.075 0.000 2.364 56 Y HA 0.362 4.912 4.550 0.001 0.000 0.340 56 Y C -0.032 175.942 175.900 0.123 0.000 0.975 56 Y CA -0.944 57.210 58.100 0.090 0.000 1.089 56 Y CB 1.892 40.407 38.460 0.092 0.000 1.192 56 Y HN 0.352 nan 8.280 nan 0.000 0.454 57 L N 5.173 126.538 121.223 0.237 0.000 2.367 57 L HA 0.464 4.805 4.340 0.001 0.000 0.275 57 L C -0.920 176.160 176.870 0.350 0.000 1.129 57 L CA 0.107 55.108 54.840 0.268 0.000 0.839 57 L CB -0.220 41.976 42.059 0.227 0.000 1.133 57 L HN 0.491 nan 8.230 nan 0.000 0.453 58 I N 6.582 127.372 120.570 0.367 0.000 2.498 58 I HA 0.451 4.621 4.170 0.001 0.000 0.290 58 I C -1.282 175.015 176.117 0.301 0.000 1.032 58 I CA -0.763 60.697 61.300 0.266 0.000 1.073 58 I CB 1.662 39.805 38.000 0.239 0.000 1.251 58 I HN 0.702 nan 8.210 nan 0.000 0.426 59 Y N 3.186 123.571 120.300 0.142 0.000 2.558 59 Y HA 0.798 5.348 4.550 0.001 0.000 0.333 59 Y C -1.017 174.900 175.900 0.029 0.000 1.125 59 Y CA -0.992 57.128 58.100 0.032 0.000 1.039 59 Y CB 1.666 40.204 38.460 0.131 0.000 1.331 59 Y HN 0.460 nan 8.280 nan 0.000 0.456 60 S N 1.900 117.535 115.700 -0.108 0.000 2.550 60 S HA 0.519 4.990 4.470 0.001 0.000 0.270 60 S C -2.144 172.317 174.600 -0.232 0.000 1.145 60 S CA -0.621 57.513 58.200 -0.110 0.000 0.852 60 S CB 2.080 65.233 63.200 -0.079 0.000 1.119 60 S HN 0.957 nan 8.310 nan 0.000 0.465 61 Q N 2.374 121.943 119.800 -0.385 0.000 2.331 61 Q HA 0.714 5.054 4.340 0.001 0.000 0.272 61 Q C -1.519 174.246 176.000 -0.392 0.000 1.062 61 Q CA -0.806 54.754 55.803 -0.407 0.000 0.806 61 Q CB 1.924 30.272 28.738 -0.649 0.000 1.312 61 Q HN 0.725 nan 8.270 nan 0.000 0.431 62 V N 0.964 120.624 119.914 -0.424 0.000 2.914 62 V HA 0.702 4.823 4.120 0.001 0.000 0.314 62 V C -1.203 174.632 176.094 -0.433 0.000 1.084 62 V CA -0.999 60.968 62.300 -0.556 0.000 0.963 62 V CB 2.088 33.324 31.823 -0.979 0.000 1.025 62 V HN 0.795 nan 8.190 nan 0.000 0.432 63 L N 3.143 124.097 121.223 -0.448 0.000 2.376 63 L HA 0.659 5.000 4.340 0.001 0.000 0.275 63 L C -1.496 175.154 176.870 -0.366 0.000 0.987 63 L CA -0.247 54.449 54.840 -0.240 0.000 0.828 63 L CB 1.666 43.695 42.059 -0.050 0.000 1.249 63 L HN 0.768 nan 8.230 nan 0.000 0.409 64 F N 2.162 122.143 119.950 0.052 0.000 2.440 64 F HA 0.671 5.198 4.527 0.000 0.000 0.328 64 F C 0.639 176.407 175.800 -0.053 0.000 1.070 64 F CA -0.265 57.767 58.000 0.053 0.000 1.011 64 F CB 2.095 41.224 39.000 0.215 0.000 1.226 64 F HN 0.487 nan 8.300 nan 0.000 0.491 65 S N -0.328 115.256 115.700 -0.194 0.000 2.611 65 S HA 0.916 5.387 4.470 0.001 0.000 0.268 65 S C -0.928 172.815 174.600 -1.429 0.000 1.156 65 S CA -0.614 56.956 58.200 -1.051 0.000 0.817 65 S CB 1.595 64.142 63.200 -1.088 0.000 1.122 65 S HN 1.184 nan 8.310 nan 0.000 0.466 66 G N -0.487 107.116 108.800 -1.995 0.000 2.698 66 G HA2 0.522 4.483 3.960 0.001 0.000 0.293 66 G HA3 0.522 4.483 3.960 0.001 0.000 0.293 66 G C -0.467 173.915 174.900 -0.863 0.000 1.437 66 G CA -0.564 43.783 45.100 -1.256 0.000 0.852 66 G HN 0.607 nan 8.290 nan 0.000 0.499 67 Q N -0.745 118.839 119.800 -0.361 0.000 2.250 67 Q HA 0.358 4.699 4.340 0.001 0.000 0.200 67 Q C 1.256 177.227 176.000 -0.048 0.000 0.941 67 Q CA 1.647 57.340 55.803 -0.182 0.000 0.872 67 Q CB 0.284 28.962 28.738 -0.099 0.000 0.965 67 Q HN 0.849 nan 8.270 nan 0.000 0.480 68 G N -2.229 106.606 108.800 0.059 0.000 2.975 68 G HA2 0.402 4.362 3.960 0.001 0.000 0.291 68 G HA3 0.402 4.362 3.960 0.001 0.000 0.291 68 G C -1.459 173.689 174.900 0.415 0.000 1.334 68 G CA -0.596 44.620 45.100 0.193 0.000 0.843 68 G HN 0.054 nan 8.290 nan 0.000 0.548 69 c N 2.375 121.130 118.600 0.259 0.000 2.307 69 c HA 0.590 5.160 4.570 0.001 0.000 0.340 69 c C -1.628 172.520 174.090 0.097 0.000 1.275 69 c CA -1.064 55.366 56.329 0.167 0.000 1.811 69 c CB 0.506 43.001 42.510 -0.025 0.000 2.372 69 c HN 0.524 nan 8.230 nan 0.000 0.531 70 P HA 0.019 nan 4.420 nan 0.000 0.263 70 P C 0.684 177.962 177.300 -0.037 0.000 1.175 70 P CA 0.531 63.681 63.100 0.083 0.000 0.761 70 P CB 0.523 32.285 31.700 0.103 0.000 0.794 71 S N 0.534 116.220 115.700 -0.023 0.000 2.420 71 S HA -0.079 4.392 4.470 0.001 0.000 0.237 71 S C 0.898 175.416 174.600 -0.136 0.000 1.023 71 S CA 1.395 59.555 58.200 -0.066 0.000 0.991 71 S CB -0.273 62.909 63.200 -0.031 0.000 0.792 71 S HN 0.637 nan 8.310 nan 0.000 0.488 72 T N 1.484 115.965 114.554 -0.121 0.000 2.856 72 T HA 0.291 4.642 4.350 0.001 0.000 0.283 72 T C -0.520 174.062 174.700 -0.196 0.000 1.008 72 T CA -0.631 61.380 62.100 -0.148 0.000 0.997 72 T CB 0.846 69.688 68.868 -0.043 0.000 0.992 72 T HN 0.198 nan 8.240 nan 0.000 0.454 73 H N 1.445 120.476 119.070 -0.066 0.000 2.964 73 H HA 0.219 4.776 4.556 0.001 0.000 0.328 73 H C -0.287 174.967 175.328 -0.124 0.000 1.030 73 H CA 0.231 56.214 56.048 -0.108 0.000 1.445 73 H CB 0.320 30.021 29.762 -0.101 0.000 1.449 73 H HN 0.167 nan 8.280 nan 0.000 0.581 74 V N 5.999 125.860 119.914 -0.088 0.000 2.540 74 V HA 0.226 4.347 4.120 0.001 0.000 0.302 74 V C 0.287 176.244 176.094 -0.228 0.000 1.035 74 V CA -0.775 61.424 62.300 -0.169 0.000 0.873 74 V CB 2.125 33.779 31.823 -0.282 0.000 0.992 74 V HN 0.496 nan 8.190 nan 0.000 0.428 75 L N 5.213 126.323 121.223 -0.188 0.000 2.289 75 L HA 0.507 4.848 4.340 0.001 0.000 0.285 75 L C -0.960 175.744 176.870 -0.277 0.000 1.049 75 L CA -0.640 54.074 54.840 -0.210 0.000 0.804 75 L CB 1.350 43.328 42.059 -0.135 0.000 1.195 75 L HN 0.325 nan 8.230 nan 0.000 0.428 76 L N 3.285 124.280 121.223 -0.381 0.000 2.298 76 L HA 0.515 4.855 4.340 0.001 0.000 0.284 76 L C 0.368 177.036 176.870 -0.336 0.000 1.013 76 L CA -0.060 54.429 54.840 -0.584 0.000 0.824 76 L CB 1.433 42.814 42.059 -1.129 0.000 1.221 76 L HN 0.682 nan 8.230 nan 0.000 0.418 77 T N 0.185 114.653 114.554 -0.145 0.000 2.942 77 T HA 0.746 5.096 4.350 0.001 0.000 0.289 77 T C -0.985 173.887 174.700 0.287 0.000 1.044 77 T CA -0.566 61.570 62.100 0.059 0.000 1.023 77 T CB 2.047 70.931 68.868 0.027 0.000 1.123 77 T HN 0.577 nan 8.240 nan 0.000 0.512 78 H N -0.052 119.093 119.070 0.125 0.000 2.947 78 H HA 0.646 5.202 4.556 0.001 0.000 0.354 78 H C -1.108 174.232 175.328 0.020 0.000 1.085 78 H CA 0.012 56.122 56.048 0.104 0.000 1.253 78 H CB 1.995 31.830 29.762 0.122 0.000 1.757 78 H HN 1.082 nan 8.280 nan 0.000 0.523 79 T N 4.915 119.277 114.554 -0.319 0.000 2.956 79 T HA 0.560 4.911 4.350 0.001 0.000 0.312 79 T C -1.224 173.225 174.700 -0.418 0.000 1.151 79 T CA -0.752 61.148 62.100 -0.333 0.000 1.024 79 T CB 0.674 69.454 68.868 -0.146 0.000 1.140 79 T HN 0.457 nan 8.240 nan 0.000 0.473 80 I N 3.039 123.380 120.570 -0.381 0.000 2.377 80 I HA 0.558 4.728 4.170 0.001 0.000 0.293 80 I C 0.144 176.102 176.117 -0.264 0.000 0.987 80 I CA -0.726 60.366 61.300 -0.347 0.000 1.185 80 I CB 2.073 39.871 38.000 -0.336 0.000 1.341 80 I HN 0.574 nan 8.210 nan 0.000 0.455 81 S N 5.025 120.594 115.700 -0.219 0.000 2.526 81 S HA 0.476 4.947 4.470 0.001 0.000 0.293 81 S C -0.538 173.960 174.600 -0.170 0.000 1.092 81 S CA -0.711 57.380 58.200 -0.182 0.000 0.980 81 S CB 2.163 65.287 63.200 -0.128 0.000 1.048 81 S HN 0.530 nan 8.310 nan 0.000 0.483 82 R N 2.639 123.031 120.500 -0.180 0.000 2.221 82 R HA 0.483 4.824 4.340 0.001 0.000 0.327 82 R C -1.302 174.928 176.300 -0.117 0.000 1.033 82 R CA -0.308 55.699 56.100 -0.155 0.000 0.887 82 R CB 0.107 30.305 30.300 -0.169 0.000 1.057 82 R HN 0.567 nan 8.270 nan 0.000 0.455 83 I N 5.128 125.636 120.570 -0.103 0.000 2.388 83 I HA 0.248 4.419 4.170 0.001 0.000 0.281 83 I C 0.799 176.851 176.117 -0.108 0.000 1.046 83 I CA -0.146 61.095 61.300 -0.098 0.000 1.187 83 I CB 1.846 39.800 38.000 -0.078 0.000 1.351 83 I HN 0.744 nan 8.210 nan 0.000 0.472 84 A N 5.791 128.537 122.820 -0.123 0.000 1.975 84 A HA 0.359 4.679 4.320 0.001 0.000 0.215 84 A C 0.845 178.324 177.584 -0.174 0.000 1.170 84 A CA 0.985 52.946 52.037 -0.127 0.000 0.656 84 A CB 0.233 19.168 19.000 -0.109 0.000 0.821 84 A HN 0.574 nan 8.150 nan 0.000 0.449 85 V N -4.940 114.819 119.914 -0.258 0.000 3.147 85 V HA 0.477 4.597 4.120 0.001 0.000 0.299 85 V C 0.692 176.557 176.094 -0.381 0.000 1.302 85 V CA -0.054 62.010 62.300 -0.394 0.000 1.015 85 V CB 0.869 32.213 31.823 -0.799 0.000 1.086 85 V HN 0.033 nan 8.190 nan 0.000 0.437 86 S N 1.105 116.643 115.700 -0.271 0.000 2.380 86 S HA -0.188 4.282 4.470 0.001 0.000 0.229 86 S C 1.382 175.929 174.600 -0.087 0.000 1.043 86 S CA 2.745 60.873 58.200 -0.120 0.000 1.038 86 S CB -0.645 62.550 63.200 -0.008 0.000 0.872 86 S HN 1.232 nan 8.310 nan 0.000 0.456 87 Y N 0.615 120.912 120.300 -0.005 0.000 2.523 87 Y HA 0.429 4.980 4.550 0.001 0.000 0.279 87 Y C 0.761 176.658 175.900 -0.006 0.000 1.139 87 Y CA -0.510 57.588 58.100 -0.004 0.000 1.296 87 Y CB -0.590 37.869 38.460 -0.003 0.000 1.045 87 Y HN 0.127 nan 8.280 nan 0.000 0.538 88 Q N 1.133 120.850 119.800 -0.138 0.000 2.222 88 Q HA 0.240 4.581 4.340 0.001 0.000 0.252 88 Q C -0.193 175.778 176.000 -0.049 0.000 0.926 88 Q CA -0.601 55.177 55.803 -0.042 0.000 0.899 88 Q CB 1.628 30.305 28.738 -0.103 0.000 1.250 88 Q HN 0.278 nan 8.270 nan 0.000 0.441 89 T N 2.507 117.052 114.554 -0.015 0.000 2.870 89 T HA 0.230 4.581 4.350 0.001 0.000 0.300 89 T C -2.231 172.444 174.700 -0.043 0.000 0.989 89 T CA -1.391 60.696 62.100 -0.022 0.000 1.139 89 T CB 0.320 69.184 68.868 -0.008 0.000 0.920 89 T HN 0.244 nan 8.240 nan 0.000 0.537 90 P HA 0.152 nan 4.420 nan 0.000 0.265 90 P C -1.079 176.181 177.300 -0.066 0.000 1.187 90 P CA -0.262 62.799 63.100 -0.066 0.000 0.766 90 P CB 0.347 32.009 31.700 -0.063 0.000 0.820 91 V N 3.473 123.338 119.914 -0.082 0.000 2.398 91 V HA 0.209 4.330 4.120 0.001 0.000 0.286 91 V C 0.316 176.340 176.094 -0.118 0.000 1.026 91 V CA -0.855 61.397 62.300 -0.081 0.000 0.868 91 V CB 1.094 32.877 31.823 -0.067 0.000 0.982 91 V HN 0.427 nan 8.190 nan 0.000 0.443 92 N N 4.082 122.722 118.700 -0.100 0.000 2.429 92 N HA 0.157 4.898 4.740 0.001 0.000 0.271 92 N C 0.755 176.170 175.510 -0.159 0.000 1.272 92 N CA 0.133 53.110 53.050 -0.122 0.000 0.921 92 N CB 0.914 39.354 38.487 -0.079 0.000 1.128 92 N HN 0.614 nan 8.380 nan 0.000 0.481 93 L N 1.609 122.665 121.223 -0.278 0.000 2.168 93 L HA 0.204 4.544 4.340 0.001 0.000 0.203 93 L C 0.257 177.017 176.870 -0.183 0.000 1.078 93 L CA 0.811 55.372 54.840 -0.465 0.000 0.780 93 L CB 0.014 41.432 42.059 -1.070 0.000 0.939 93 L HN 0.313 nan 8.230 nan 0.000 0.451 94 L N -0.663 120.465 121.223 -0.159 0.000 2.482 94 L HA 0.441 4.782 4.340 0.001 0.000 0.269 94 L C -0.772 176.036 176.870 -0.102 0.000 0.967 94 L CA 0.000 54.807 54.840 -0.055 0.000 0.851 94 L CB 2.057 44.097 42.059 -0.031 0.000 1.242 94 L HN -0.171 nan 8.230 nan 0.000 0.404 95 S N 1.926 117.600 115.700 -0.044 0.000 2.540 95 S HA 0.946 5.416 4.470 0.001 0.000 0.275 95 S C -1.340 173.262 174.600 0.005 0.000 1.123 95 S CA -0.234 57.939 58.200 -0.046 0.000 0.907 95 S CB 1.954 65.128 63.200 -0.043 0.000 1.081 95 S HN 0.741 nan 8.310 nan 0.000 0.476 96 A N 3.852 126.688 122.820 0.028 0.000 2.549 96 A HA 0.818 5.139 4.320 0.001 0.000 0.297 96 A C -1.395 176.229 177.584 0.066 0.000 1.061 96 A CA -0.632 51.441 52.037 0.059 0.000 0.690 96 A CB 0.977 20.034 19.000 0.095 0.000 1.287 96 A HN 0.747 nan 8.150 nan 0.000 0.402 97 I N 1.135 121.727 120.570 0.036 0.000 2.648 97 I HA 0.668 4.839 4.170 0.001 0.000 0.304 97 I C 0.061 176.171 176.117 -0.011 0.000 1.009 97 I CA -0.869 60.431 61.300 0.000 0.000 1.114 97 I CB 1.899 39.883 38.000 -0.028 0.000 1.293 97 I HN 0.587 nan 8.210 nan 0.000 0.449 98 R N 2.285 122.743 120.500 -0.070 0.000 2.740 98 R HA 0.580 4.921 4.340 0.001 0.000 0.273 98 R C -1.419 174.761 176.300 -0.201 0.000 0.998 98 R CA -0.801 55.239 56.100 -0.100 0.000 0.900 98 R CB 2.499 32.763 30.300 -0.060 0.000 1.223 98 R HN 0.799 nan 8.270 nan 0.000 0.466 99 S N 0.215 115.785 115.700 -0.217 0.000 2.779 99 S HA 0.320 4.791 4.470 0.001 0.000 0.293 99 S C -1.725 172.648 174.600 -0.379 0.000 1.150 99 S CA -0.988 57.044 58.200 -0.281 0.000 1.057 99 S CB 2.023 65.107 63.200 -0.194 0.000 1.021 99 S HN 0.421 nan 8.310 nan 0.000 0.485 100 P HA 0.068 nan 4.420 nan 0.000 0.218 100 P C -0.072 176.847 177.300 -0.635 0.000 1.148 100 P CA 0.461 62.968 63.100 -0.988 0.000 0.822 100 P CB 0.066 30.644 31.700 -1.870 0.000 0.784 101 c N 0.920 119.285 118.600 -0.391 0.000 2.516 101 c HA 0.317 4.887 4.570 0.001 0.000 0.338 101 c C 0.375 174.450 174.090 -0.024 0.000 1.132 101 c CA -0.788 55.419 56.329 -0.204 0.000 1.310 101 c CB 1.289 43.670 42.510 -0.214 0.000 1.898 101 c HN 0.156 nan 8.230 nan 0.000 0.452 112 N N 3.129 121.886 118.700 0.094 0.000 2.411 112 N HA 0.334 5.074 4.740 0.001 0.000 0.259 112 N C -2.708 172.891 175.510 0.148 0.000 1.103 112 N CA -1.081 52.040 53.050 0.118 0.000 0.954 112 N CB 1.404 39.967 38.487 0.127 0.000 1.085 112 N HN 0.304 nan 8.380 nan 0.000 0.485 113 P HA 0.053 nan 4.420 nan 0.000 0.267 113 P C -0.394 176.950 177.300 0.073 0.000 1.205 113 P CA -0.084 63.001 63.100 -0.024 0.000 0.765 113 P CB 0.271 32.002 31.700 0.052 0.000 0.828 114 W N 3.240 124.447 121.300 -0.155 0.000 2.915 114 W HA 0.556 5.217 4.660 0.001 0.000 0.337 114 W C -2.269 174.060 176.519 -0.318 0.000 1.102 114 W CA -1.106 56.182 57.345 -0.096 0.000 1.224 114 W CB 0.597 30.025 29.460 -0.053 0.000 1.416 114 W HN 0.269 nan 8.180 nan 0.000 0.503 115 Y N 1.248 121.758 120.300 0.349 0.000 2.442 115 Y HA 0.358 4.909 4.550 0.001 0.000 0.344 115 Y C -0.096 176.001 175.900 0.328 0.000 0.976 115 Y CA -0.912 57.340 58.100 0.255 0.000 1.040 115 Y CB 2.392 40.918 38.460 0.110 0.000 1.228 115 Y HN 0.275 nan 8.280 nan 0.000 0.451 116 E N 4.305 124.796 120.200 0.484 0.000 2.502 116 E HA 0.257 4.608 4.350 0.001 0.000 0.261 116 E C -3.010 173.803 176.600 0.354 0.000 0.974 116 E CA -1.980 54.654 56.400 0.390 0.000 0.795 116 E CB 2.067 31.995 29.700 0.381 0.000 1.385 116 E HN 0.270 nan 8.360 nan 0.000 0.400 117 P HA 0.401 nan 4.420 nan 0.000 0.284 117 P C -0.074 177.348 177.300 0.205 0.000 1.253 117 P CA -0.418 62.792 63.100 0.184 0.000 0.800 117 P CB 1.364 33.163 31.700 0.164 0.000 0.961 118 I N 3.298 123.973 120.570 0.175 0.000 2.389 118 I HA 0.298 4.468 4.170 0.001 0.000 0.288 118 I C -0.639 175.614 176.117 0.226 0.000 0.999 118 I CA -0.923 60.509 61.300 0.220 0.000 1.129 118 I CB 1.501 39.671 38.000 0.283 0.000 1.288 118 I HN 0.335 nan 8.210 nan 0.000 0.444 119 Y N 7.301 127.687 120.300 0.143 0.000 2.335 119 Y HA 0.597 5.147 4.550 0.001 0.000 0.338 119 Y C -1.327 174.668 175.900 0.158 0.000 0.977 119 Y CA -0.700 57.489 58.100 0.148 0.000 1.114 119 Y CB 1.107 39.651 38.460 0.139 0.000 1.182 119 Y HN 0.337 nan 8.280 nan 0.000 0.463 120 L N 4.805 125.818 121.223 -0.350 0.000 2.362 120 L HA 0.875 5.216 4.340 0.001 0.000 0.271 120 L C -0.276 176.452 176.870 -0.236 0.000 1.002 120 L CA -0.905 53.838 54.840 -0.161 0.000 0.818 120 L CB 1.867 43.833 42.059 -0.155 0.000 1.298 120 L HN 0.791 nan 8.230 nan 0.000 0.420 121 G N 0.762 109.608 108.800 0.077 0.000 2.596 121 G HA2 0.614 4.574 3.960 0.001 0.000 0.300 121 G HA3 0.614 4.574 3.960 0.001 0.000 0.300 121 G C -1.114 173.944 174.900 0.263 0.000 1.370 121 G CA 0.025 45.261 45.100 0.227 0.000 1.170 121 G HN 0.879 nan 8.290 nan 0.000 0.594 122 G N -0.756 108.233 108.800 0.314 0.000 2.660 122 G HA2 0.678 4.638 3.960 0.001 0.000 0.290 122 G HA3 0.678 4.638 3.960 0.001 0.000 0.290 122 G C -1.530 173.431 174.900 0.101 0.000 1.432 122 G CA -0.589 44.629 45.100 0.196 0.000 0.807 122 G HN 1.056 nan 8.290 nan 0.000 0.485 123 V N 0.730 120.473 119.914 -0.286 0.000 2.370 123 V HA 0.612 4.733 4.120 0.001 0.000 0.279 123 V C -0.985 174.772 176.094 -0.562 0.000 1.029 123 V CA -0.266 61.903 62.300 -0.219 0.000 0.870 123 V CB 0.369 32.112 31.823 -0.133 0.000 0.984 123 V HN 0.482 nan 8.190 nan 0.000 0.451 124 F N 2.331 122.349 119.950 0.113 0.000 2.540 124 F HA 0.443 4.971 4.527 0.002 0.000 0.317 124 F C 0.263 176.142 175.800 0.132 0.000 1.104 124 F CA -0.625 57.431 58.000 0.094 0.000 0.913 124 F CB 1.859 40.894 39.000 0.058 0.000 1.170 124 F HN 0.377 nan 8.300 nan 0.000 0.450 125 Q N 3.825 123.772 119.800 0.245 0.000 2.313 125 Q HA 0.505 4.846 4.340 0.001 0.000 0.266 125 Q C -1.444 174.674 176.000 0.196 0.000 0.989 125 Q CA 0.135 56.059 55.803 0.202 0.000 0.890 125 Q CB 0.699 29.514 28.738 0.129 0.000 1.200 125 Q HN 0.715 nan 8.270 nan 0.000 0.396 126 L N 2.357 123.699 121.223 0.198 0.000 2.303 126 L HA 0.566 4.906 4.340 0.001 0.000 0.256 126 L C -0.572 176.342 176.870 0.073 0.000 1.034 126 L CA -1.050 53.828 54.840 0.063 0.000 0.832 126 L CB 2.245 44.208 42.059 -0.161 0.000 1.403 126 L HN 0.578 nan 8.230 nan 0.000 0.419 127 E N 0.544 120.748 120.200 0.007 0.000 2.263 127 E HA 0.450 4.801 4.350 0.001 0.000 0.264 127 E C -2.571 174.025 176.600 -0.007 0.000 0.923 127 E CA -2.177 54.235 56.400 0.019 0.000 0.802 127 E CB 1.684 31.390 29.700 0.010 0.000 1.228 127 E HN 0.166 nan 8.360 nan 0.000 0.417 128 P HA 0.094 nan 4.420 nan 0.000 0.268 128 P C 0.719 178.007 177.300 -0.019 0.000 1.204 128 P CA 0.871 63.974 63.100 0.004 0.000 0.768 128 P CB 0.425 32.137 31.700 0.019 0.000 0.842 129 G N 2.004 110.784 108.800 -0.034 0.000 2.241 129 G HA2 -0.209 3.752 3.960 0.001 0.000 0.244 129 G HA3 -0.209 3.752 3.960 0.001 0.000 0.244 129 G C 0.054 174.916 174.900 -0.063 0.000 0.998 129 G CA -0.249 44.827 45.100 -0.041 0.000 0.621 129 G HN 0.500 nan 8.290 nan 0.000 0.519 130 D N 1.151 121.502 120.400 -0.081 0.000 2.506 130 D HA 0.351 4.991 4.640 0.001 0.000 0.234 130 D C 1.045 177.283 176.300 -0.105 0.000 1.143 130 D CA 0.554 54.493 54.000 -0.101 0.000 0.871 130 D CB 0.323 41.046 40.800 -0.127 0.000 1.190 130 D HN 0.494 nan 8.370 nan 0.000 0.459 131 R N 1.869 122.314 120.500 -0.091 0.000 2.437 131 R HA 0.496 4.836 4.340 0.001 0.000 0.310 131 R C -0.586 175.676 176.300 -0.064 0.000 0.955 131 R CA -0.800 55.259 56.100 -0.068 0.000 0.851 131 R CB 1.273 31.546 30.300 -0.046 0.000 1.161 131 R HN 0.271 nan 8.270 nan 0.000 0.446 132 L N 2.419 123.624 121.223 -0.031 0.000 2.287 132 L HA 0.376 4.716 4.340 0.001 0.000 0.287 132 L C 0.192 177.138 176.870 0.127 0.000 1.022 132 L CA -0.561 54.293 54.840 0.023 0.000 0.814 132 L CB 1.740 43.831 42.059 0.054 0.000 1.217 132 L HN 0.686 nan 8.230 nan 0.000 0.420 133 S N 2.228 117.931 115.700 0.006 0.000 2.501 133 S HA 0.851 5.321 4.470 0.001 0.000 0.301 133 S C -0.420 174.016 174.600 -0.273 0.000 1.096 133 S CA -0.721 57.460 58.200 -0.031 0.000 1.063 133 S CB 2.170 65.370 63.200 -0.000 0.000 1.042 133 S HN 0.655 nan 8.310 nan 0.000 0.494 134 A N 2.092 124.659 122.820 -0.423 0.000 2.323 134 A HA 0.754 5.074 4.320 0.001 0.000 0.305 134 A C -0.667 176.946 177.584 0.048 0.000 1.275 134 A CA -0.536 51.196 52.037 -0.508 0.000 0.804 134 A CB 0.502 18.696 19.000 -1.343 0.000 1.152 134 A HN 0.790 nan 8.150 nan 0.000 0.487 135 E N 1.295 121.505 120.200 0.017 0.000 2.272 135 E HA 0.582 4.933 4.350 0.001 0.000 0.269 135 E C -0.540 176.177 176.600 0.196 0.000 0.877 135 E CA -0.392 56.068 56.400 0.100 0.000 0.755 135 E CB 1.938 31.657 29.700 0.031 0.000 1.192 135 E HN 0.730 nan 8.360 nan 0.000 0.422 136 I N 0.339 121.025 120.570 0.193 0.000 2.577 136 I HA 0.477 4.648 4.170 0.001 0.000 0.305 136 I C 0.968 177.174 176.117 0.149 0.000 0.986 136 I CA -0.837 60.610 61.300 0.245 0.000 1.189 136 I CB 1.498 39.663 38.000 0.275 0.000 1.355 136 I HN 0.423 nan 8.210 nan 0.000 0.476 137 N N 3.359 122.137 118.700 0.130 0.000 2.171 137 N HA -0.084 4.657 4.740 0.001 0.000 0.184 137 N C 0.269 175.826 175.510 0.078 0.000 1.021 137 N CA 1.110 54.200 53.050 0.068 0.000 0.854 137 N CB -0.093 38.408 38.487 0.023 0.000 0.994 137 N HN 0.560 nan 8.380 nan 0.000 0.426 138 R N 0.927 121.498 120.500 0.118 0.000 2.337 138 R HA 0.302 4.643 4.340 0.001 0.000 0.319 138 R C -1.878 174.555 176.300 0.221 0.000 0.954 138 R CA -1.652 54.542 56.100 0.157 0.000 0.840 138 R CB 1.836 32.251 30.300 0.193 0.000 1.164 138 R HN 0.201 nan 8.270 nan 0.000 0.472 139 P HA -0.061 nan 4.420 nan 0.000 0.227 139 P C 0.237 177.568 177.300 0.052 0.000 1.161 139 P CA 0.671 63.821 63.100 0.083 0.000 0.788 139 P CB 0.354 32.073 31.700 0.032 0.000 0.822 140 D N -1.561 118.852 120.400 0.022 0.000 2.371 140 D HA -0.143 4.498 4.640 0.001 0.000 0.234 140 D C 0.583 176.689 176.300 -0.324 0.000 1.049 140 D CA 0.359 54.266 54.000 -0.156 0.000 0.907 140 D CB -1.002 39.659 40.800 -0.233 0.000 0.891 140 D HN 0.270 nan 8.370 nan 0.000 0.531 141 Y N -0.234 120.105 120.300 0.064 0.000 2.588 141 Y HA 0.316 4.867 4.550 0.001 0.000 0.247 141 Y C 0.828 176.770 175.900 0.069 0.000 1.157 141 Y CA -0.704 57.452 58.100 0.094 0.000 1.215 141 Y CB 0.685 39.286 38.460 0.234 0.000 1.245 141 Y HN -0.151 nan 8.280 nan 0.000 0.534 142 L N 1.745 122.964 121.223 -0.007 0.000 2.485 142 L HA 0.015 4.355 4.340 0.001 0.000 0.275 142 L C 0.097 176.611 176.870 -0.594 0.000 1.207 142 L CA 0.622 55.226 54.840 -0.394 0.000 0.855 142 L CB 0.436 42.146 42.059 -0.582 0.000 1.114 142 L HN 0.185 nan 8.230 nan 0.000 0.485 143 D N 2.763 122.805 120.400 -0.598 0.000 2.278 143 D HA 0.228 4.869 4.640 0.001 0.000 0.245 143 D C -0.355 175.641 176.300 -0.507 0.000 1.052 143 D CA -0.319 53.417 54.000 -0.440 0.000 0.834 143 D CB 1.240 41.966 40.800 -0.123 0.000 1.194 143 D HN 0.298 nan 8.370 nan 0.000 0.481 144 F N 1.481 121.432 119.950 0.002 0.000 2.724 144 F HA 0.248 4.776 4.527 0.001 0.000 0.310 144 F C 1.946 177.761 175.800 0.025 0.000 1.107 144 F CA -0.534 57.472 58.000 0.009 0.000 1.218 144 F CB 0.705 39.700 39.000 -0.008 0.000 1.042 144 F HN 0.437 nan 8.300 nan 0.000 0.540 145 A N -0.449 122.464 122.820 0.154 0.000 2.125 145 A HA 0.034 4.354 4.320 0.001 0.000 0.219 145 A C 1.227 178.867 177.584 0.093 0.000 1.156 145 A CA 1.137 53.242 52.037 0.113 0.000 0.671 145 A CB -0.221 18.833 19.000 0.091 0.000 0.794 145 A HN 0.243 nan 8.150 nan 0.000 0.459 146 S N -3.128 112.633 115.700 0.103 0.000 2.632 146 S HA 0.429 4.899 4.470 0.001 0.000 0.289 146 S C 1.015 175.687 174.600 0.121 0.000 1.115 146 S CA -0.158 58.094 58.200 0.087 0.000 0.889 146 S CB 1.728 64.964 63.200 0.059 0.000 1.116 146 S HN 0.257 nan 8.310 nan 0.000 0.486 147 T N 1.382 115.998 114.554 0.104 0.000 2.737 147 T HA 0.036 4.387 4.350 0.001 0.000 0.265 147 T C 1.205 176.003 174.700 0.164 0.000 1.038 147 T CA 1.480 63.650 62.100 0.117 0.000 1.144 147 T CB -0.358 68.559 68.868 0.082 0.000 0.866 147 T HN 0.716 nan 8.240 nan 0.000 0.434 148 G N 0.547 109.448 108.800 0.168 0.000 4.486 148 G HA2 0.320 4.280 3.960 0.001 0.000 0.306 148 G HA3 0.320 4.280 3.960 0.001 0.000 0.306 148 G C 0.590 175.703 174.900 0.355 0.000 1.331 148 G CA -0.327 44.913 45.100 0.232 0.000 1.113 148 G HN 0.412 nan 8.290 nan 0.000 0.594 149 Q N -0.635 119.361 119.800 0.327 0.000 2.378 149 Q HA 0.186 4.527 4.340 0.001 0.000 0.216 149 Q C 0.001 176.140 176.000 0.231 0.000 0.892 149 Q CA 0.475 56.442 55.803 0.274 0.000 0.931 149 Q CB 1.699 30.525 28.738 0.147 0.000 1.086 149 Q HN 0.298 nan 8.270 nan 0.000 0.528 150 V N 1.563 121.668 119.914 0.317 0.000 2.482 150 V HA 0.429 4.549 4.120 0.001 0.000 0.295 150 V C -1.233 175.165 176.094 0.506 0.000 1.026 150 V CA -0.992 61.446 62.300 0.231 0.000 0.856 150 V CB 0.585 32.502 31.823 0.155 0.000 1.001 150 V HN 0.233 nan 8.190 nan 0.000 0.424 151 Y N 3.478 124.022 120.300 0.408 0.000 2.592 151 Y HA 0.865 5.415 4.550 0.000 0.000 0.334 151 Y C -1.870 173.986 175.900 -0.074 0.000 1.136 151 Y CA -1.755 56.454 58.100 0.181 0.000 1.042 151 Y CB 1.671 40.192 38.460 0.102 0.000 1.325 151 Y HN 0.473 nan 8.280 nan 0.000 0.457 152 F N 1.457 121.037 119.950 -0.617 0.000 2.588 152 F HA 0.895 5.423 4.527 0.000 0.000 0.314 152 F C -0.789 174.497 175.800 -0.857 0.000 1.134 152 F CA -0.986 56.448 58.000 -0.944 0.000 0.961 152 F CB 1.979 39.856 39.000 -1.872 0.000 1.239 152 F HN 1.038 nan 8.300 nan 0.000 0.448 153 G N 4.548 112.739 108.800 -1.014 0.000 2.660 153 G HA2 0.713 4.674 3.960 0.001 0.000 0.290 153 G HA3 0.713 4.674 3.960 0.001 0.000 0.290 153 G C -2.096 172.288 174.900 -0.861 0.000 1.432 153 G CA -0.527 43.967 45.100 -1.011 0.000 0.807 153 G HN 1.018 nan 8.290 nan 0.000 0.485 154 I N -1.942 118.433 120.570 -0.326 0.000 2.918 154 I HA 0.852 5.023 4.170 0.001 0.000 0.301 154 I C -1.367 174.842 176.117 0.154 0.000 1.312 154 I CA -1.219 60.070 61.300 -0.018 0.000 1.007 154 I CB 2.519 40.489 38.000 -0.050 0.000 1.281 154 I HN 0.697 nan 8.210 nan 0.000 0.440 155 I N 2.962 123.670 120.570 0.230 0.000 2.644 155 I HA 0.816 4.986 4.170 0.001 0.000 0.291 155 I C -0.417 175.685 176.117 -0.025 0.000 1.180 155 I CA -0.630 60.746 61.300 0.128 0.000 1.040 155 I CB 1.842 39.906 38.000 0.107 0.000 1.255 155 I HN 1.032 nan 8.210 nan 0.000 0.422 156 A N 7.722 130.394 122.820 -0.247 0.000 2.488 156 A HA 0.550 4.871 4.320 0.001 0.000 0.249 156 A C -0.591 176.815 177.584 -0.296 0.000 1.083 156 A CA 0.061 51.715 52.037 -0.638 0.000 0.768 156 A CB 0.163 18.811 19.000 -0.586 0.000 1.017 156 A HN 0.740 nan 8.150 nan 0.000 0.496 157 L N 0.000 121.060 121.223 -0.272 0.000 2.949 157 L HA 0.000 4.341 4.340 0.001 0.000 0.249 157 L CA 0.000 54.762 54.840 -0.131 0.000 0.813 157 L CB 0.000 42.013 42.059 -0.077 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502