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 1vl7_1_B DATA FIRST_RESID 11 DATA SEQUENCE YAGFIQEFQS AIISTISEQG IPNGSYAPFV IDDAKNIYIY VSGLAVHTKN DATA SEQUENCE IEANPLVNVL FVDDEAKTNQ IFARRRLSFD CTATLIERES QKWNQVVDQF DATA SEQUENCE QERFGQIIEV LRGLADFRIF QLTPKEGRFV IGFGA 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 11 Y HA 0.000 nan 4.550 nan 0.000 0.201 11 Y C 0.000 175.842 175.900 -0.097 0.000 1.272 11 Y CA 0.000 57.948 58.100 -0.253 0.000 1.940 11 Y CB 0.000 38.431 38.460 -0.049 0.000 1.050 12 A N 0.937 123.827 122.820 0.116 0.000 1.933 12 A HA 0.061 4.383 4.320 0.003 0.000 0.218 12 A C 2.381 180.000 177.584 0.058 0.000 1.175 12 A CA 2.331 54.408 52.037 0.066 0.000 0.628 12 A CB -1.222 17.803 19.000 0.041 0.000 0.814 12 A HN 0.486 nan 8.150 nan 0.000 0.444 13 G N -1.301 107.542 108.800 0.072 0.000 2.418 13 G HA2 -0.197 3.766 3.960 0.003 0.000 0.217 13 G HA3 -0.197 3.766 3.960 0.003 0.000 0.217 13 G C 1.448 176.441 174.900 0.154 0.000 1.158 13 G CA 1.148 46.304 45.100 0.093 0.000 0.771 13 G HN 0.455 nan 8.290 nan 0.000 0.545 14 F N 1.421 121.382 119.950 0.017 0.000 2.113 14 F HA 0.079 4.607 4.527 0.001 0.000 0.297 14 F C 2.482 178.375 175.800 0.155 0.000 1.103 14 F CA 0.896 58.955 58.000 0.099 0.000 1.248 14 F CB -0.250 38.775 39.000 0.042 0.000 0.999 14 F HN 0.081 nan 8.300 nan 0.000 0.475 15 I N -0.167 120.371 120.570 -0.053 0.000 2.361 15 I HA -0.328 3.844 4.170 0.003 0.000 0.251 15 I C 2.325 178.468 176.117 0.043 0.000 1.133 15 I CA 1.182 62.304 61.300 -0.297 0.000 1.413 15 I CB -0.814 36.909 38.000 -0.462 0.000 1.073 15 I HN 0.077 nan 8.210 nan 0.000 0.424 16 Q N 0.118 119.946 119.800 0.047 0.000 2.364 16 Q HA -0.205 4.137 4.340 0.003 0.000 0.209 16 Q C 1.850 177.863 176.000 0.021 0.000 0.977 16 Q CA 1.101 56.934 55.803 0.050 0.000 0.885 16 Q CB -0.489 28.260 28.738 0.019 0.000 0.941 16 Q HN 0.664 nan 8.270 nan 0.000 0.464 17 E N -1.252 118.925 120.200 -0.038 0.000 2.427 17 E HA 0.025 4.377 4.350 0.003 0.000 0.196 17 E C -0.475 175.918 176.600 -0.345 0.000 1.028 17 E CA 0.085 56.343 56.400 -0.238 0.000 0.864 17 E CB 0.163 29.594 29.700 -0.448 0.000 0.813 17 E HN 0.411 nan 8.360 nan 0.000 0.514 18 F N 0.293 120.257 119.950 0.025 0.000 2.480 18 F HA 0.220 4.752 4.527 0.009 0.000 0.329 18 F C 1.322 177.307 175.800 0.309 0.000 1.091 18 F CA -0.598 57.524 58.000 0.203 0.000 0.972 18 F CB 1.557 40.761 39.000 0.340 0.000 1.150 18 F HN -0.268 nan 8.300 nan 0.000 0.467 19 Q N 0.624 120.691 119.800 0.446 0.000 2.376 19 Q HA 0.118 4.460 4.340 0.003 0.000 0.206 19 Q C 0.093 176.411 176.000 0.529 0.000 0.921 19 Q CA 0.326 56.369 55.803 0.400 0.000 0.911 19 Q CB 0.537 29.497 28.738 0.371 0.000 1.032 19 Q HN 0.685 nan 8.270 nan 0.000 0.510 20 S N -1.091 115.044 115.700 0.724 0.000 2.651 20 S HA 0.824 5.296 4.470 0.003 0.000 0.279 20 S C -1.203 173.753 174.600 0.594 0.000 1.148 20 S CA -0.883 57.757 58.200 0.734 0.000 0.837 20 S CB 2.014 65.537 63.200 0.538 0.000 1.138 20 S HN 0.085 nan 8.310 nan 0.000 0.478 21 A N 1.076 124.061 122.820 0.275 0.000 2.355 21 A HA 0.742 5.064 4.320 0.003 0.000 0.324 21 A C -0.563 176.942 177.584 -0.132 0.000 1.117 21 A CA -0.845 51.021 52.037 -0.286 0.000 0.785 21 A CB 0.545 19.173 19.000 -0.620 0.000 1.254 21 A HN 0.739 nan 8.150 nan 0.000 0.453 22 I N 2.867 123.299 120.570 -0.229 0.000 2.416 22 I HA 0.224 4.396 4.170 0.003 0.000 0.288 22 I C 0.109 176.114 176.117 -0.186 0.000 1.051 22 I CA -0.028 61.201 61.300 -0.118 0.000 1.375 22 I CB 0.247 38.184 38.000 -0.105 0.000 1.407 22 I HN 0.563 nan 8.210 nan 0.000 0.516 23 I N 2.821 123.307 120.570 -0.140 0.000 2.406 23 I HA 0.566 4.738 4.170 0.003 0.000 0.290 23 I C -0.224 175.830 176.117 -0.105 0.000 0.999 23 I CA -0.416 60.791 61.300 -0.156 0.000 1.124 23 I CB 1.901 39.781 38.000 -0.201 0.000 1.289 23 I HN 0.270 nan 8.210 nan 0.000 0.441 24 S N 4.056 119.700 115.700 -0.092 0.000 2.454 24 S HA 0.760 5.233 4.470 0.003 0.000 0.306 24 S C 0.016 174.579 174.600 -0.061 0.000 1.100 24 S CA -0.556 57.608 58.200 -0.061 0.000 1.087 24 S CB 1.840 65.007 63.200 -0.056 0.000 1.019 24 S HN 0.895 nan 8.310 nan 0.000 0.480 25 T N -0.089 114.438 114.554 -0.044 0.000 2.804 25 T HA 0.821 5.173 4.350 0.003 0.000 0.290 25 T C -0.831 173.848 174.700 -0.036 0.000 1.099 25 T CA -0.790 61.281 62.100 -0.048 0.000 1.011 25 T CB 0.746 69.586 68.868 -0.047 0.000 1.291 25 T HN 0.437 nan 8.240 nan 0.000 0.523 26 I N 1.689 122.235 120.570 -0.039 0.000 2.569 26 I HA 0.438 4.610 4.170 0.003 0.000 0.290 26 I C 0.368 176.466 176.117 -0.032 0.000 1.088 26 I CA -0.983 60.298 61.300 -0.031 0.000 1.047 26 I CB 2.593 40.575 38.000 -0.030 0.000 1.237 26 I HN 0.976 nan 8.210 nan 0.000 0.421 27 S N 2.267 117.951 115.700 -0.027 0.000 2.645 27 S HA 0.096 4.568 4.470 0.003 0.000 0.266 27 S C 1.055 175.641 174.600 -0.024 0.000 1.258 27 S CA 0.045 58.228 58.200 -0.027 0.000 0.990 27 S CB 1.755 64.941 63.200 -0.024 0.000 0.967 27 S HN 0.628 nan 8.310 nan 0.000 0.556 28 E N 0.243 120.430 120.200 -0.022 0.000 2.160 28 E HA -0.171 4.181 4.350 0.003 0.000 0.195 28 E C 1.496 178.087 176.600 -0.015 0.000 0.991 28 E CA 1.775 58.164 56.400 -0.018 0.000 0.810 28 E CB -0.764 28.926 29.700 -0.016 0.000 0.742 28 E HN 0.778 nan 8.360 nan 0.000 0.466 29 Q N -1.499 118.292 119.800 -0.015 0.000 2.320 29 Q HA 0.357 4.699 4.340 0.003 0.000 0.201 29 Q C 1.380 177.372 176.000 -0.012 0.000 0.910 29 Q CA 0.641 56.437 55.803 -0.012 0.000 0.946 29 Q CB 0.772 29.503 28.738 -0.012 0.000 1.062 29 Q HN 0.474 nan 8.270 nan 0.000 0.503 30 G N -0.013 108.778 108.800 -0.014 0.000 2.141 30 G HA2 -0.200 3.762 3.960 0.003 0.000 0.242 30 G HA3 -0.200 3.762 3.960 0.003 0.000 0.242 30 G C -0.179 174.713 174.900 -0.013 0.000 0.982 30 G CA -0.370 44.722 45.100 -0.013 0.000 0.662 30 G HN 0.230 nan 8.290 nan 0.000 0.527 31 I N 2.437 122.999 120.570 -0.014 0.000 2.325 31 I HA 0.335 4.507 4.170 0.003 0.000 0.291 31 I C -1.520 174.588 176.117 -0.014 0.000 1.019 31 I CA -3.184 58.108 61.300 -0.013 0.000 1.302 31 I CB 0.629 38.621 38.000 -0.013 0.000 1.401 31 I HN -0.044 nan 8.210 nan 0.000 0.485 32 P HA 0.167 nan 4.420 nan 0.000 0.274 32 P C -0.685 176.609 177.300 -0.010 0.000 1.231 32 P CA -0.364 62.727 63.100 -0.014 0.000 0.790 32 P CB 1.542 33.234 31.700 -0.013 0.000 0.951 33 N N 0.166 118.861 118.700 -0.008 0.000 2.235 33 N HA 0.457 5.200 4.740 0.003 0.000 0.293 33 N C -1.208 174.304 175.510 0.004 0.000 1.083 33 N CA -0.496 52.556 53.050 0.003 0.000 0.801 33 N CB 2.318 40.812 38.487 0.012 0.000 1.559 33 N HN 0.484 nan 8.380 nan 0.000 0.472 34 G N 0.569 109.378 108.800 0.014 0.000 2.461 34 G HA2 0.559 4.521 3.960 0.003 0.000 0.323 34 G HA3 0.559 4.521 3.960 0.003 0.000 0.323 34 G C -0.949 173.981 174.900 0.051 0.000 1.229 34 G CA -0.187 44.921 45.100 0.015 0.000 0.941 34 G HN 0.499 nan 8.290 nan 0.000 0.477 35 S N 0.209 115.938 115.700 0.049 0.000 2.929 35 S HA 0.828 5.300 4.470 0.003 0.000 0.311 35 S C -1.788 172.861 174.600 0.082 0.000 1.213 35 S CA -0.576 57.686 58.200 0.103 0.000 0.908 35 S CB 0.890 64.201 63.200 0.186 0.000 1.287 35 S HN 1.306 nan 8.310 nan 0.000 0.594 36 Y N -0.445 119.803 120.300 -0.086 0.000 2.588 36 Y HA 0.895 5.447 4.550 0.003 0.000 0.343 36 Y C -1.022 174.795 175.900 -0.138 0.000 1.065 36 Y CA -0.848 57.194 58.100 -0.096 0.000 1.038 36 Y CB 1.110 39.562 38.460 -0.013 0.000 1.297 36 Y HN 0.849 nan 8.280 nan 0.000 0.467 37 A N 2.708 125.401 122.820 -0.211 0.000 2.488 37 A HA 0.770 5.092 4.320 0.003 0.000 0.298 37 A C -3.322 174.379 177.584 0.195 0.000 1.044 37 A CA -2.051 49.868 52.037 -0.197 0.000 0.693 37 A CB 1.421 20.323 19.000 -0.162 0.000 1.272 37 A HN 0.532 nan 8.150 nan 0.000 0.402 38 P HA 0.442 nan 4.420 nan 0.000 0.267 38 P C -0.777 176.918 177.300 0.658 0.000 1.200 38 P CA 0.368 63.645 63.100 0.295 0.000 0.772 38 P CB 0.135 31.748 31.700 -0.145 0.000 0.855 39 F N 1.293 121.546 119.950 0.506 0.000 2.629 39 F HA 0.788 5.320 4.527 0.008 0.000 0.316 39 F C -1.260 174.548 175.800 0.013 0.000 1.081 39 F CA -1.500 56.736 58.000 0.393 0.000 0.954 39 F CB 0.840 40.041 39.000 0.334 0.000 1.337 39 F HN 0.261 nan 8.300 nan 0.000 0.474 40 V N -0.059 119.743 119.914 -0.186 0.000 3.102 40 V HA 0.728 4.850 4.120 0.003 0.000 0.312 40 V C -1.200 175.029 176.094 0.224 0.000 1.135 40 V CA -1.111 61.006 62.300 -0.305 0.000 1.022 40 V CB 1.934 33.382 31.823 -0.624 0.000 1.056 40 V HN 0.980 nan 8.190 nan 0.000 0.436 41 I N 2.093 122.747 120.570 0.141 0.000 2.530 41 I HA 0.515 4.687 4.170 0.003 0.000 0.297 41 I C -0.714 175.506 176.117 0.172 0.000 1.011 41 I CA -0.481 60.949 61.300 0.216 0.000 1.107 41 I CB 2.176 40.286 38.000 0.182 0.000 1.285 41 I HN 1.053 nan 8.210 nan 0.000 0.436 42 D N 2.688 123.233 120.400 0.242 0.000 2.529 42 D HA 0.140 4.782 4.640 0.003 0.000 0.273 42 D C 0.140 176.495 176.300 0.092 0.000 1.197 42 D CA -0.374 53.735 54.000 0.182 0.000 1.070 42 D CB 0.660 41.644 40.800 0.306 0.000 1.134 42 D HN 0.298 nan 8.370 nan 0.000 0.590 43 D N -1.202 119.237 120.400 0.064 0.000 2.347 43 D HA 0.116 4.758 4.640 0.003 0.000 0.215 43 D C 0.959 177.277 176.300 0.031 0.000 0.976 43 D CA 0.726 54.747 54.000 0.035 0.000 0.884 43 D CB -0.064 40.749 40.800 0.023 0.000 0.915 43 D HN 0.490 nan 8.370 nan 0.000 0.526 44 A N 0.091 122.935 122.820 0.041 0.000 2.460 44 A HA 0.154 4.476 4.320 0.003 0.000 0.258 44 A C 0.764 178.346 177.584 -0.004 0.000 1.300 44 A CA -0.130 51.920 52.037 0.022 0.000 0.913 44 A CB -0.036 18.983 19.000 0.031 0.000 1.031 44 A HN 0.045 nan 8.150 nan 0.000 0.512 45 K N -0.802 119.593 120.400 -0.009 0.000 3.509 45 K HA -0.114 4.208 4.320 0.003 0.000 0.302 45 K C -0.666 175.861 176.600 -0.121 0.000 1.355 45 K CA 0.556 56.810 56.287 -0.054 0.000 0.953 45 K CB -1.809 30.658 32.500 -0.056 0.000 1.321 45 K HN 0.611 nan 8.250 nan 0.000 0.461 46 N N 1.148 119.784 118.700 -0.107 0.000 2.525 46 N HA 0.290 5.033 4.740 0.003 0.000 0.271 46 N C 0.057 175.418 175.510 -0.248 0.000 1.194 46 N CA 0.129 53.041 53.050 -0.230 0.000 0.964 46 N CB 0.733 39.032 38.487 -0.312 0.000 1.126 46 N HN 0.110 nan 8.380 nan 0.000 0.452 47 I N 2.440 122.840 120.570 -0.283 0.000 2.362 47 I HA 0.228 4.400 4.170 0.003 0.000 0.289 47 I C -0.782 175.258 176.117 -0.128 0.000 0.994 47 I CA -0.634 60.613 61.300 -0.089 0.000 1.158 47 I CB 0.562 38.535 38.000 -0.046 0.000 1.315 47 I HN 0.296 nan 8.210 nan 0.000 0.451 48 Y N 6.661 127.118 120.300 0.263 0.000 2.342 48 Y HA 0.603 5.159 4.550 0.010 0.000 0.334 48 Y C 0.338 176.545 175.900 0.511 0.000 1.067 48 Y CA -0.899 57.398 58.100 0.328 0.000 1.128 48 Y CB 1.318 39.969 38.460 0.318 0.000 1.200 48 Y HN 0.379 nan 8.280 nan 0.000 0.464 49 I N 0.195 121.113 120.570 0.580 0.000 2.693 49 I HA 0.573 4.746 4.170 0.003 0.000 0.303 49 I C -1.732 174.610 176.117 0.375 0.000 1.025 49 I CA -1.218 60.403 61.300 0.534 0.000 1.086 49 I CB 2.225 40.419 38.000 0.324 0.000 1.268 49 I HN 0.474 nan 8.210 nan 0.000 0.440 50 Y N 5.780 126.072 120.300 -0.013 0.000 2.338 50 Y HA 0.702 5.253 4.550 0.002 0.000 0.328 50 Y C -0.955 174.951 175.900 0.010 0.000 0.965 50 Y CA -1.184 56.761 58.100 -0.257 0.000 1.208 50 Y CB 1.370 39.239 38.460 -0.985 0.000 1.132 50 Y HN 0.571 nan 8.280 nan 0.000 0.469 51 V N 1.919 121.723 119.914 -0.183 0.000 3.007 51 V HA 0.669 4.791 4.120 0.003 0.000 0.311 51 V C -0.269 175.129 176.094 -1.160 0.000 1.120 51 V CA -1.057 60.989 62.300 -0.422 0.000 0.980 51 V CB 1.517 33.366 31.823 0.044 0.000 1.033 51 V HN 0.671 nan 8.190 nan 0.000 0.429 52 S N 1.896 116.749 115.700 -1.412 0.000 2.564 52 S HA 0.432 4.904 4.470 0.003 0.000 0.278 52 S C 1.490 175.747 174.600 -0.572 0.000 1.333 52 S CA 0.335 57.710 58.200 -1.375 0.000 1.048 52 S CB 0.941 63.669 63.200 -0.786 0.000 0.900 52 S HN 1.668 nan 8.310 nan 0.000 0.505 53 G N 3.639 112.222 108.800 -0.363 0.000 2.498 53 G HA2 -0.057 3.905 3.960 0.003 0.000 0.219 53 G HA3 -0.057 3.905 3.960 0.003 0.000 0.219 53 G C 1.056 175.863 174.900 -0.155 0.000 1.119 53 G CA 0.432 45.427 45.100 -0.175 0.000 0.766 53 G HN 0.721 nan 8.290 nan 0.000 0.552 54 L N 0.336 121.447 121.223 -0.186 0.000 2.418 54 L HA 0.271 4.613 4.340 0.003 0.000 0.218 54 L C 1.869 178.615 176.870 -0.206 0.000 1.125 54 L CA -0.173 54.576 54.840 -0.152 0.000 0.835 54 L CB -0.161 41.830 42.059 -0.114 0.000 0.953 54 L HN 0.199 nan 8.230 nan 0.000 0.454 55 A N -0.198 122.427 122.820 -0.325 0.000 2.388 55 A HA 0.253 4.575 4.320 0.003 0.000 0.257 55 A C 1.350 178.686 177.584 -0.413 0.000 1.095 55 A CA -0.325 51.409 52.037 -0.505 0.000 0.791 55 A CB 0.814 19.190 19.000 -1.041 0.000 1.029 55 A HN -0.043 nan 8.150 nan 0.000 0.489 56 V N 3.044 122.760 119.914 -0.330 0.000 2.287 56 V HA -0.311 3.811 4.120 0.003 0.000 0.248 56 V C 2.448 178.445 176.094 -0.161 0.000 1.053 56 V CA 2.576 64.765 62.300 -0.186 0.000 1.027 56 V CB -1.373 30.387 31.823 -0.105 0.000 0.646 56 V HN 1.102 nan 8.190 nan 0.000 0.447 57 H N -0.750 118.272 119.070 -0.080 0.000 2.387 57 H HA -0.159 4.399 4.556 0.003 0.000 0.299 57 H C 2.196 177.461 175.328 -0.105 0.000 1.099 57 H CA 1.852 57.844 56.048 -0.093 0.000 1.315 57 H CB -0.996 28.706 29.762 -0.099 0.000 1.380 57 H HN 0.401 nan 8.280 nan 0.000 0.513 58 T N 1.404 115.925 114.554 -0.055 0.000 2.737 58 T HA -0.076 4.276 4.350 0.003 0.000 0.265 58 T C 2.001 176.694 174.700 -0.011 0.000 1.038 58 T CA 1.506 63.631 62.100 0.040 0.000 1.144 58 T CB -0.058 68.810 68.868 0.000 0.000 0.866 58 T HN 0.395 nan 8.240 nan 0.000 0.434 59 K N 1.048 121.413 120.400 -0.059 0.000 2.103 59 K HA -0.072 4.250 4.320 0.003 0.000 0.207 59 K C 2.259 178.833 176.600 -0.044 0.000 1.048 59 K CA 1.229 57.491 56.287 -0.042 0.000 0.930 59 K CB -0.121 32.345 32.500 -0.058 0.000 0.716 59 K HN 0.174 nan 8.250 nan 0.000 0.444 60 N N 1.090 119.757 118.700 -0.055 0.000 2.106 60 N HA -0.099 4.643 4.740 0.003 0.000 0.188 60 N C 1.813 177.269 175.510 -0.091 0.000 1.029 60 N CA 1.111 54.126 53.050 -0.058 0.000 0.848 60 N CB -0.219 38.241 38.487 -0.046 0.000 1.007 60 N HN 0.145 nan 8.380 nan 0.000 0.423 61 I N 1.434 121.914 120.570 -0.150 0.000 2.286 61 I HA -0.231 3.941 4.170 0.003 0.000 0.248 61 I C 1.869 177.861 176.117 -0.209 0.000 1.115 61 I CA 1.155 62.285 61.300 -0.283 0.000 1.392 61 I CB -0.240 37.384 38.000 -0.626 0.000 1.065 61 I HN 0.181 nan 8.210 nan 0.000 0.418 62 E N 0.770 120.913 120.200 -0.096 0.000 2.153 62 E HA -0.197 4.155 4.350 0.003 0.000 0.194 62 E C 2.245 178.841 176.600 -0.007 0.000 0.988 62 E CA 1.266 57.672 56.400 0.009 0.000 0.811 62 E CB -0.121 29.620 29.700 0.068 0.000 0.746 62 E HN 0.549 nan 8.360 nan 0.000 0.466 63 A N 0.701 123.504 122.820 -0.028 0.000 1.984 63 A HA 0.024 4.346 4.320 0.003 0.000 0.214 63 A C 0.702 178.269 177.584 -0.030 0.000 1.173 63 A CA 0.395 52.419 52.037 -0.023 0.000 0.673 63 A CB 0.399 19.384 19.000 -0.025 0.000 0.830 63 A HN 0.047 nan 8.150 nan 0.000 0.453 64 N N -0.237 118.433 118.700 -0.050 0.000 2.594 64 N HA 0.235 4.977 4.740 0.003 0.000 0.280 64 N C -2.983 172.479 175.510 -0.079 0.000 1.156 64 N CA -0.841 52.178 53.050 -0.051 0.000 0.831 64 N CB 1.996 40.456 38.487 -0.046 0.000 1.379 64 N HN 0.036 nan 8.380 nan 0.000 0.536 65 P HA 0.135 nan 4.420 nan 0.000 0.253 65 P C -0.255 176.993 177.300 -0.087 0.000 1.508 65 P CA 0.139 63.181 63.100 -0.096 0.000 0.883 65 P CB 0.203 31.873 31.700 -0.049 0.000 1.519 66 L N 0.074 121.250 121.223 -0.078 0.000 2.295 66 L HA 0.496 4.838 4.340 0.003 0.000 0.285 66 L C -0.032 176.790 176.870 -0.080 0.000 1.035 66 L CA -0.895 53.907 54.840 -0.063 0.000 0.806 66 L CB 2.045 44.078 42.059 -0.044 0.000 1.214 66 L HN -0.269 nan 8.230 nan 0.000 0.426 67 V N 2.561 122.429 119.914 -0.076 0.000 2.686 67 V HA 0.314 4.436 4.120 0.003 0.000 0.306 67 V C -0.401 175.655 176.094 -0.064 0.000 1.065 67 V CA -0.794 61.454 62.300 -0.086 0.000 0.894 67 V CB 2.108 33.864 31.823 -0.113 0.000 1.004 67 V HN 0.756 nan 8.190 nan 0.000 0.424 68 N N 2.734 121.393 118.700 -0.068 0.000 2.479 68 N HA 0.480 5.222 4.740 0.003 0.000 0.285 68 N C -1.238 174.208 175.510 -0.106 0.000 1.075 68 N CA -0.148 52.864 53.050 -0.063 0.000 0.967 68 N CB 1.995 40.445 38.487 -0.062 0.000 1.137 68 N HN 0.442 nan 8.380 nan 0.000 0.472 69 V N 4.407 124.258 119.914 -0.105 0.000 2.384 69 V HA 0.398 4.520 4.120 0.003 0.000 0.287 69 V C -0.218 175.675 176.094 -0.335 0.000 1.020 69 V CA -0.797 61.364 62.300 -0.232 0.000 0.850 69 V CB 1.216 32.939 31.823 -0.166 0.000 0.987 69 V HN 0.526 nan 8.190 nan 0.000 0.436 70 L N 6.006 126.941 121.223 -0.480 0.000 2.362 70 L HA 0.716 5.058 4.340 0.003 0.000 0.275 70 L C -1.328 175.126 176.870 -0.694 0.000 0.998 70 L CA 0.007 54.588 54.840 -0.432 0.000 0.820 70 L CB 1.545 43.469 42.059 -0.226 0.000 1.270 70 L HN 0.450 nan 8.230 nan 0.000 0.415 71 F N 5.351 125.105 119.950 -0.326 0.000 2.375 71 F HA 0.616 5.145 4.527 0.003 0.000 0.361 71 F C -0.145 175.514 175.800 -0.236 0.000 1.117 71 F CA -0.700 56.867 58.000 -0.721 0.000 1.037 71 F CB 1.814 40.156 39.000 -1.095 0.000 1.192 71 F HN 0.261 nan 8.300 nan 0.000 0.452 72 V N 3.847 123.828 119.914 0.112 0.000 2.588 72 V HA 0.421 4.543 4.120 0.003 0.000 0.304 72 V C -0.493 175.909 176.094 0.514 0.000 1.042 72 V CA -0.635 61.863 62.300 0.330 0.000 0.877 72 V CB 1.573 33.485 31.823 0.149 0.000 0.996 72 V HN 0.563 nan 8.190 nan 0.000 0.425 73 D N 3.956 124.680 120.400 0.540 0.000 2.548 73 D HA 0.040 4.682 4.640 0.003 0.000 0.231 73 D C -0.048 176.367 176.300 0.192 0.000 1.142 73 D CA 0.603 54.819 54.000 0.359 0.000 0.866 73 D CB 0.528 41.497 40.800 0.282 0.000 1.190 73 D HN 0.594 nan 8.370 nan 0.000 0.469 74 D N 1.790 122.250 120.400 0.100 0.000 2.478 74 D HA -0.077 4.566 4.640 0.003 0.000 0.234 74 D C 1.323 177.649 176.300 0.044 0.000 1.154 74 D CA 0.355 54.386 54.000 0.052 0.000 0.874 74 D CB 0.519 41.322 40.800 0.004 0.000 1.198 74 D HN 0.384 nan 8.370 nan 0.000 0.455 75 E N 1.100 121.317 120.200 0.028 0.000 2.153 75 E HA -0.187 4.165 4.350 0.003 0.000 0.194 75 E C 1.775 178.382 176.600 0.012 0.000 0.988 75 E CA 0.973 57.382 56.400 0.016 0.000 0.811 75 E CB 0.024 29.726 29.700 0.004 0.000 0.746 75 E HN 0.517 nan 8.360 nan 0.000 0.466 76 A N 1.449 124.274 122.820 0.008 0.000 2.076 76 A HA -0.188 4.134 4.320 0.003 0.000 0.220 76 A C 1.806 179.395 177.584 0.007 0.000 1.160 76 A CA 1.236 53.276 52.037 0.005 0.000 0.653 76 A CB -0.162 18.837 19.000 -0.001 0.000 0.801 76 A HN 0.048 nan 8.150 nan 0.000 0.455 77 K N -0.673 119.735 120.400 0.012 0.000 2.374 77 K HA 0.076 4.399 4.320 0.003 0.000 0.196 77 K C -0.449 176.164 176.600 0.022 0.000 1.023 77 K CA 0.221 56.518 56.287 0.017 0.000 1.103 77 K CB 0.385 32.898 32.500 0.022 0.000 0.848 77 K HN 0.254 nan 8.250 nan 0.000 0.528 78 T N 1.068 115.633 114.554 0.019 0.000 2.756 78 T HA 0.103 4.455 4.350 0.003 0.000 0.290 78 T C 0.579 175.285 174.700 0.010 0.000 0.985 78 T CA -0.493 61.615 62.100 0.013 0.000 0.955 78 T CB 1.278 70.154 68.868 0.014 0.000 0.930 78 T HN 0.164 nan 8.240 nan 0.000 0.451 79 N N 2.444 121.147 118.700 0.006 0.000 2.250 79 N HA -0.066 4.676 4.740 0.003 0.000 0.181 79 N C 0.501 176.031 175.510 0.033 0.000 1.017 79 N CA 0.714 53.774 53.050 0.015 0.000 0.866 79 N CB 0.322 38.815 38.487 0.010 0.000 0.985 79 N HN 0.442 nan 8.380 nan 0.000 0.429 80 Q N 0.880 120.697 119.800 0.027 0.000 2.320 80 Q HA 0.201 4.543 4.340 0.003 0.000 0.268 80 Q C 0.023 176.069 176.000 0.076 0.000 1.023 80 Q CA -0.303 55.550 55.803 0.083 0.000 0.744 80 Q CB 1.225 30.018 28.738 0.092 0.000 1.246 80 Q HN 0.116 nan 8.270 nan 0.000 0.462 81 I N 3.383 124.009 120.570 0.092 0.000 2.614 81 I HA -0.023 4.149 4.170 0.003 0.000 0.258 81 I C 0.489 176.549 176.117 -0.095 0.000 1.189 81 I CA 1.118 62.403 61.300 -0.026 0.000 1.462 81 I CB -0.028 37.919 38.000 -0.087 0.000 1.092 81 I HN 0.762 nan 8.210 nan 0.000 0.442 82 F N 0.534 120.533 119.950 0.081 0.000 2.802 82 F HA 0.262 4.791 4.527 0.003 0.000 0.300 82 F C 1.471 177.309 175.800 0.063 0.000 1.168 82 F CA 0.511 58.588 58.000 0.129 0.000 1.433 82 F CB -0.333 38.812 39.000 0.241 0.000 1.115 82 F HN 0.099 nan 8.300 nan 0.000 0.582 83 A N 0.429 123.253 122.820 0.007 0.000 3.253 83 A HA 0.410 4.732 4.320 0.003 0.000 0.290 83 A C 0.103 177.599 177.584 -0.147 0.000 0.950 83 A CA -0.576 51.318 52.037 -0.237 0.000 0.986 83 A CB -0.137 18.467 19.000 -0.660 0.000 1.104 83 A HN 0.102 nan 8.150 nan 0.000 0.481 84 R N 1.345 121.801 120.500 -0.073 0.000 2.248 84 R HA 0.245 4.587 4.340 0.003 0.000 0.328 84 R C -0.120 176.168 176.300 -0.021 0.000 1.067 84 R CA -0.283 55.802 56.100 -0.025 0.000 0.924 84 R CB 0.691 30.996 30.300 0.009 0.000 1.013 84 R HN 0.558 nan 8.270 nan 0.000 0.454 85 R N 3.626 124.125 120.500 -0.003 0.000 2.570 85 R HA 0.045 4.387 4.340 0.003 0.000 0.277 85 R C 0.304 176.662 176.300 0.097 0.000 1.039 85 R CA 0.624 56.680 56.100 -0.073 0.000 1.065 85 R CB 0.409 30.684 30.300 -0.042 0.000 0.964 85 R HN 0.693 nan 8.270 nan 0.000 0.428 86 R N 1.224 121.693 120.500 -0.053 0.000 2.712 86 R HA 0.534 4.876 4.340 0.003 0.000 0.272 86 R C -2.010 174.371 176.300 0.135 0.000 1.032 86 R CA -1.061 55.140 56.100 0.169 0.000 0.874 86 R CB 1.000 31.363 30.300 0.104 0.000 1.256 86 R HN 0.379 nan 8.270 nan 0.000 0.468 87 L N 0.536 121.901 121.223 0.237 0.000 2.464 87 L HA 0.655 4.997 4.340 0.003 0.000 0.266 87 L C -1.528 175.227 176.870 -0.191 0.000 0.965 87 L CA -0.047 54.798 54.840 0.009 0.000 0.833 87 L CB 2.485 44.554 42.059 0.017 0.000 1.296 87 L HN 0.840 nan 8.230 nan 0.000 0.405 88 S N 3.769 119.198 115.700 -0.453 0.000 2.536 88 S HA 0.857 5.329 4.470 0.003 0.000 0.287 88 S C -1.565 172.656 174.600 -0.631 0.000 1.101 88 S CA -0.306 57.655 58.200 -0.399 0.000 0.950 88 S CB 0.704 63.779 63.200 -0.209 0.000 1.056 88 S HN 0.385 nan 8.310 nan 0.000 0.481 89 F N 1.846 121.731 119.950 -0.109 0.000 2.551 89 F HA 0.434 4.955 4.527 -0.009 0.000 0.316 89 F C -0.071 175.681 175.800 -0.080 0.000 1.089 89 F CA -0.923 57.025 58.000 -0.087 0.000 0.915 89 F CB 1.663 40.615 39.000 -0.080 0.000 1.186 89 F HN 0.405 nan 8.300 nan 0.000 0.456 90 D N 2.352 122.836 120.400 0.140 0.000 2.280 90 D HA 0.411 5.054 4.640 0.003 0.000 0.243 90 D C -0.696 175.639 176.300 0.058 0.000 1.129 90 D CA 0.221 54.258 54.000 0.062 0.000 0.848 90 D CB 1.256 42.080 40.800 0.040 0.000 1.107 90 D HN 0.386 nan 8.370 nan 0.000 0.471 91 C N 1.140 120.449 119.300 0.015 0.000 2.719 91 C HA 0.707 5.169 4.460 0.003 0.000 0.327 91 C C 0.413 175.385 174.990 -0.029 0.000 1.238 91 C CA -0.774 58.234 59.018 -0.016 0.000 1.727 91 C CB 1.756 29.470 27.740 -0.044 0.000 2.256 91 C HN 0.666 nan 8.230 nan 0.000 0.489 92 T N -0.321 114.215 114.554 -0.032 0.000 2.895 92 T HA 0.774 5.126 4.350 0.003 0.000 0.283 92 T C -0.458 174.223 174.700 -0.032 0.000 1.014 92 T CA -0.355 61.727 62.100 -0.031 0.000 1.037 92 T CB 1.551 70.410 68.868 -0.015 0.000 1.006 92 T HN 1.067 nan 8.240 nan 0.000 0.468 93 A N 2.335 125.131 122.820 -0.040 0.000 2.317 93 A HA 0.811 5.133 4.320 0.003 0.000 0.327 93 A C 0.420 178.047 177.584 0.071 0.000 1.178 93 A CA -0.831 51.197 52.037 -0.014 0.000 0.817 93 A CB 0.685 19.580 19.000 -0.175 0.000 1.189 93 A HN 1.205 nan 8.150 nan 0.000 0.489 94 T N -0.075 114.584 114.554 0.175 0.000 2.876 94 T HA 0.555 4.907 4.350 0.003 0.000 0.289 94 T C -0.652 174.267 174.700 0.365 0.000 1.014 94 T CA -0.645 61.588 62.100 0.222 0.000 0.986 94 T CB 1.145 70.100 68.868 0.146 0.000 1.021 94 T HN 0.703 nan 8.240 nan 0.000 0.458 95 L N 3.479 124.900 121.223 0.331 0.000 2.319 95 L HA 0.443 4.785 4.340 0.003 0.000 0.280 95 L C -0.556 176.407 176.870 0.154 0.000 1.099 95 L CA -0.722 54.239 54.840 0.201 0.000 0.828 95 L CB -0.044 42.106 42.059 0.151 0.000 1.150 95 L HN 0.597 nan 8.230 nan 0.000 0.442 96 I N 4.690 125.359 120.570 0.165 0.000 2.352 96 I HA 0.175 4.347 4.170 0.003 0.000 0.290 96 I C 0.634 176.884 176.117 0.223 0.000 1.036 96 I CA -0.151 61.285 61.300 0.227 0.000 1.336 96 I CB 0.694 38.874 38.000 0.300 0.000 1.407 96 I HN 0.706 nan 8.210 nan 0.000 0.497 97 E N 6.522 126.794 120.200 0.119 0.000 2.480 97 E HA -0.046 4.306 4.350 0.003 0.000 0.258 97 E C 0.327 176.817 176.600 -0.182 0.000 0.984 97 E CA -0.389 56.006 56.400 -0.009 0.000 0.930 97 E CB 0.676 30.367 29.700 -0.015 0.000 0.936 97 E HN 0.421 nan 8.360 nan 0.000 0.466 98 R N 3.867 124.089 120.500 -0.464 0.000 2.538 98 R HA -0.107 4.235 4.340 0.003 0.000 0.282 98 R C -0.026 175.746 176.300 -0.879 0.000 1.009 98 R CA 0.599 55.970 56.100 -1.215 0.000 1.063 98 R CB 0.284 30.068 30.300 -0.861 0.000 0.945 98 R HN 0.748 nan 8.270 nan 0.000 0.414 99 E N 0.288 119.825 120.200 -1.106 0.000 3.370 99 E HA -0.237 4.115 4.350 0.003 0.000 0.291 99 E C -0.196 176.341 176.600 -0.105 0.000 0.916 99 E CA 1.292 57.460 56.400 -0.387 0.000 0.981 99 E CB -1.597 27.897 29.700 -0.344 0.000 1.498 99 E HN 0.822 nan 8.360 nan 0.000 0.452 100 S N -0.468 115.203 115.700 -0.047 0.000 2.589 100 S HA 0.141 4.613 4.470 0.003 0.000 0.265 100 S C 1.257 175.922 174.600 0.109 0.000 1.342 100 S CA -0.180 58.045 58.200 0.042 0.000 1.005 100 S CB 1.423 64.660 63.200 0.062 0.000 0.909 100 S HN 0.204 nan 8.310 nan 0.000 0.555 101 Q N 0.632 120.477 119.800 0.074 0.000 2.061 101 Q HA -0.201 4.141 4.340 0.003 0.000 0.204 101 Q C 2.238 178.287 176.000 0.081 0.000 0.984 101 Q CA 1.905 57.749 55.803 0.069 0.000 0.846 101 Q CB -0.282 28.480 28.738 0.041 0.000 0.902 101 Q HN 0.844 nan 8.270 nan 0.000 0.421 102 K N -0.080 120.370 120.400 0.084 0.000 2.063 102 K HA -0.226 4.096 4.320 0.003 0.000 0.208 102 K C 1.742 178.383 176.600 0.068 0.000 1.048 102 K CA 1.541 57.863 56.287 0.057 0.000 0.928 102 K CB -0.306 32.239 32.500 0.075 0.000 0.713 102 K HN 0.266 nan 8.250 nan 0.000 0.442 103 W N 1.989 123.259 121.300 -0.050 0.000 2.335 103 W HA -0.189 4.472 4.660 0.002 0.000 0.311 103 W C 1.743 178.216 176.519 -0.078 0.000 1.213 103 W CA 1.722 59.031 57.345 -0.060 0.000 1.274 103 W CB -0.227 29.214 29.460 -0.031 0.000 1.148 103 W HN 0.158 nan 8.180 nan 0.000 0.498 104 N N 0.071 118.970 118.700 0.332 0.000 2.166 104 N HA -0.210 4.532 4.740 0.003 0.000 0.186 104 N C 1.613 177.110 175.510 -0.022 0.000 1.019 104 N CA 1.870 55.025 53.050 0.175 0.000 0.856 104 N CB -0.673 37.933 38.487 0.199 0.000 0.993 104 N HN 0.489 nan 8.380 nan 0.000 0.426 105 Q N 0.316 120.094 119.800 -0.037 0.000 2.084 105 Q HA -0.057 4.285 4.340 0.003 0.000 0.202 105 Q C 2.191 178.087 176.000 -0.174 0.000 0.978 105 Q CA 1.062 56.810 55.803 -0.091 0.000 0.844 105 Q CB 0.030 28.723 28.738 -0.076 0.000 0.898 105 Q HN 0.142 nan 8.270 nan 0.000 0.426 106 V N 0.036 119.797 119.914 -0.255 0.000 2.358 106 V HA -0.203 3.919 4.120 0.003 0.000 0.246 106 V C 2.158 178.117 176.094 -0.225 0.000 1.047 106 V CA 1.355 63.456 62.300 -0.333 0.000 1.035 106 V CB -0.344 31.163 31.823 -0.528 0.000 0.658 106 V HN 0.189 nan 8.190 nan 0.000 0.452 107 V N 0.115 119.777 119.914 -0.420 0.000 2.515 107 V HA -0.213 3.909 4.120 0.003 0.000 0.250 107 V C 2.250 178.205 176.094 -0.232 0.000 1.058 107 V CA 1.859 63.853 62.300 -0.510 0.000 1.064 107 V CB -0.732 30.501 31.823 -0.983 0.000 0.675 107 V HN 0.530 nan 8.190 nan 0.000 0.461 108 D N 0.010 120.305 120.400 -0.176 0.000 2.123 108 D HA -0.207 4.435 4.640 0.003 0.000 0.196 108 D C 2.340 178.564 176.300 -0.126 0.000 0.992 108 D CA 1.363 55.294 54.000 -0.116 0.000 0.833 108 D CB -0.236 40.509 40.800 -0.093 0.000 0.954 108 D HN 0.518 nan 8.370 nan 0.000 0.455 109 Q N -0.747 118.955 119.800 -0.162 0.000 2.084 109 Q HA -0.140 4.203 4.340 0.003 0.000 0.202 109 Q C 2.235 178.060 176.000 -0.292 0.000 0.978 109 Q CA 0.899 56.561 55.803 -0.236 0.000 0.844 109 Q CB -0.241 28.325 28.738 -0.287 0.000 0.898 109 Q HN 0.315 nan 8.270 nan 0.000 0.426 110 F N 0.998 120.807 119.950 -0.235 0.000 2.126 110 F HA -0.263 4.265 4.527 0.001 0.000 0.299 110 F C 2.650 178.382 175.800 -0.113 0.000 1.096 110 F CA 1.705 59.625 58.000 -0.132 0.000 1.255 110 F CB -0.187 38.722 39.000 -0.152 0.000 0.997 110 F HN 0.144 nan 8.300 nan 0.000 0.479 111 Q N 0.180 119.999 119.800 0.031 0.000 2.119 111 Q HA -0.201 4.141 4.340 0.003 0.000 0.201 111 Q C 2.401 178.359 176.000 -0.069 0.000 0.972 111 Q CA 1.638 57.445 55.803 0.007 0.000 0.847 111 Q CB -0.119 28.606 28.738 -0.022 0.000 0.903 111 Q HN 0.327 nan 8.270 nan 0.000 0.433 112 E N 0.309 120.426 120.200 -0.138 0.000 2.077 112 E HA -0.183 4.169 4.350 0.003 0.000 0.193 112 E C 1.868 178.306 176.600 -0.271 0.000 0.989 112 E CA 1.458 57.753 56.400 -0.176 0.000 0.800 112 E CB -0.108 29.481 29.700 -0.184 0.000 0.746 112 E HN 0.512 nan 8.360 nan 0.000 0.452 113 R N -1.736 118.477 120.500 -0.479 0.000 2.073 113 R HA 0.021 4.363 4.340 0.003 0.000 0.229 113 R C 1.815 177.699 176.300 -0.694 0.000 1.120 113 R CA 1.619 57.229 56.100 -0.818 0.000 0.967 113 R CB -0.135 29.153 30.300 -1.688 0.000 0.862 113 R HN 0.408 nan 8.270 nan 0.000 0.436 114 F N -1.079 118.863 119.950 -0.013 0.000 2.728 114 F HA 0.355 4.884 4.527 0.002 0.000 0.314 114 F C 1.321 177.136 175.800 0.025 0.000 1.094 114 F CA 0.297 58.315 58.000 0.029 0.000 1.217 114 F CB 0.436 39.494 39.000 0.097 0.000 1.056 114 F HN 0.191 nan 8.300 nan 0.000 0.577 115 G N 0.792 109.664 108.800 0.120 0.000 2.512 115 G HA2 -0.357 3.605 3.960 0.003 0.000 0.240 115 G HA3 -0.357 3.605 3.960 0.003 0.000 0.240 115 G C 0.816 175.761 174.900 0.075 0.000 1.246 115 G CA 0.313 45.457 45.100 0.073 0.000 0.919 115 G HN 0.264 nan 8.290 nan 0.000 0.577 116 Q N -0.460 119.372 119.800 0.053 0.000 2.226 116 Q HA 0.008 4.351 4.340 0.003 0.000 0.204 116 Q C 2.688 178.711 176.000 0.038 0.000 0.975 116 Q CA 1.727 57.552 55.803 0.037 0.000 0.866 116 Q CB -0.169 28.585 28.738 0.027 0.000 0.915 116 Q HN 0.635 nan 8.270 nan 0.000 0.440 117 I N 0.343 120.944 120.570 0.052 0.000 2.335 117 I HA -0.293 3.879 4.170 0.003 0.000 0.251 117 I C 1.520 177.648 176.117 0.018 0.000 1.129 117 I CA 0.743 62.059 61.300 0.028 0.000 1.402 117 I CB 0.038 38.058 38.000 0.032 0.000 1.069 117 I HN 0.298 nan 8.210 nan 0.000 0.424 118 I N 0.668 121.280 120.570 0.069 0.000 2.315 118 I HA -0.237 3.935 4.170 0.003 0.000 0.248 118 I C 2.337 178.473 176.117 0.032 0.000 1.117 118 I CA 1.381 62.724 61.300 0.073 0.000 1.404 118 I CB -1.461 36.599 38.000 0.101 0.000 1.071 118 I HN 0.333 nan 8.210 nan 0.000 0.419 119 E N 0.697 120.913 120.200 0.026 0.000 2.085 119 E HA -0.183 4.169 4.350 0.003 0.000 0.194 119 E C 2.391 179.001 176.600 0.017 0.000 0.994 119 E CA 1.376 57.788 56.400 0.021 0.000 0.801 119 E CB -0.059 29.651 29.700 0.017 0.000 0.743 119 E HN 0.273 nan 8.360 nan 0.000 0.453 120 V N 1.368 121.282 119.914 0.000 0.000 2.270 120 V HA -0.246 3.876 4.120 0.003 0.000 0.245 120 V C 2.322 178.392 176.094 -0.040 0.000 1.043 120 V CA 1.481 63.771 62.300 -0.016 0.000 1.014 120 V CB -0.420 31.387 31.823 -0.027 0.000 0.645 120 V HN 0.252 nan 8.190 nan 0.000 0.447 121 L N 0.391 121.556 121.223 -0.096 0.000 2.056 121 L HA -0.171 4.171 4.340 0.003 0.000 0.207 121 L C 2.827 179.688 176.870 -0.015 0.000 1.078 121 L CA 2.044 56.755 54.840 -0.216 0.000 0.749 121 L CB -0.741 40.981 42.059 -0.562 0.000 0.901 121 L HN 0.432 nan 8.230 nan 0.000 0.433 122 R N 0.355 120.921 120.500 0.110 0.000 2.115 122 R HA -0.068 4.274 4.340 0.003 0.000 0.230 122 R C 2.088 178.508 176.300 0.200 0.000 1.111 122 R CA 1.418 57.674 56.100 0.260 0.000 0.976 122 R CB -0.811 29.610 30.300 0.202 0.000 0.870 122 R HN 0.257 nan 8.270 nan 0.000 0.445 123 G N 1.049 109.910 108.800 0.101 0.000 2.408 123 G HA2 -0.017 3.946 3.960 0.003 0.000 0.215 123 G HA3 -0.017 3.946 3.960 0.003 0.000 0.215 123 G C 1.377 176.306 174.900 0.048 0.000 1.156 123 G CA 0.290 45.431 45.100 0.067 0.000 0.793 123 G HN 0.244 nan 8.290 nan 0.000 0.535 124 L N -0.518 120.726 121.223 0.036 0.000 2.749 124 L HA 0.484 4.826 4.340 0.003 0.000 0.242 124 L C 1.028 177.918 176.870 0.032 0.000 1.103 124 L CA -0.065 54.789 54.840 0.023 0.000 0.906 124 L CB 0.620 42.684 42.059 0.008 0.000 1.228 124 L HN 0.209 nan 8.230 nan 0.000 0.517 125 A N -0.592 122.254 122.820 0.044 0.000 2.356 125 A HA 0.451 4.773 4.320 0.003 0.000 0.323 125 A C -0.868 176.814 177.584 0.162 0.000 1.119 125 A CA -0.316 51.775 52.037 0.090 0.000 0.790 125 A CB 1.125 20.155 19.000 0.050 0.000 1.273 125 A HN 0.012 nan 8.150 nan 0.000 0.452 126 D N 0.978 121.485 120.400 0.178 0.000 3.168 126 D HA 0.331 4.973 4.640 0.003 0.000 0.255 126 D C -0.855 175.563 176.300 0.195 0.000 1.314 126 D CA -0.067 54.020 54.000 0.145 0.000 0.900 126 D CB -0.723 40.111 40.800 0.057 0.000 1.072 126 D HN 0.227 nan 8.370 nan 0.000 0.487 127 F N 0.958 120.887 119.950 -0.035 0.000 2.459 127 F HA 0.326 4.856 4.527 0.005 0.000 0.346 127 F C 1.194 177.007 175.800 0.021 0.000 1.128 127 F CA -0.126 57.766 58.000 -0.179 0.000 1.268 127 F CB 0.598 39.163 39.000 -0.724 0.000 1.161 127 F HN -0.098 nan 8.300 nan 0.000 0.583 128 R N 2.547 123.044 120.500 -0.005 0.000 2.540 128 R HA 0.483 4.825 4.340 0.003 0.000 0.287 128 R C -0.965 175.341 176.300 0.009 0.000 0.980 128 R CA -0.534 55.533 56.100 -0.055 0.000 0.966 128 R CB 0.799 30.813 30.300 -0.476 0.000 1.106 128 R HN 0.348 nan 8.270 nan 0.000 0.480 129 I N 4.064 124.668 120.570 0.057 0.000 2.312 129 I HA 0.265 4.437 4.170 0.003 0.000 0.290 129 I C -0.632 175.415 176.117 -0.116 0.000 1.008 129 I CA -0.474 60.841 61.300 0.025 0.000 1.226 129 I CB 0.486 38.462 38.000 -0.040 0.000 1.371 129 I HN 0.423 nan 8.210 nan 0.000 0.468 130 F N 4.315 124.408 119.950 0.239 0.000 2.436 130 F HA 0.372 4.906 4.527 0.012 0.000 0.340 130 F C 0.788 176.707 175.800 0.198 0.000 1.113 130 F CA -0.666 57.447 58.000 0.189 0.000 1.022 130 F CB 1.118 40.185 39.000 0.111 0.000 1.128 130 F HN 0.399 nan 8.300 nan 0.000 0.466 131 Q N 3.927 123.918 119.800 0.318 0.000 2.279 131 Q HA 0.494 4.836 4.340 0.003 0.000 0.256 131 Q C -1.439 174.551 176.000 -0.018 0.000 0.937 131 Q CA -0.396 55.400 55.803 -0.013 0.000 0.933 131 Q CB 0.788 29.516 28.738 -0.016 0.000 1.189 131 Q HN 0.689 nan 8.270 nan 0.000 0.417 132 L N 4.142 125.288 121.223 -0.129 0.000 2.294 132 L HA 0.388 4.730 4.340 0.003 0.000 0.283 132 L C -0.500 176.278 176.870 -0.154 0.000 1.015 132 L CA -0.658 54.124 54.840 -0.096 0.000 0.831 132 L CB 1.647 43.663 42.059 -0.070 0.000 1.217 132 L HN 0.615 nan 8.230 nan 0.000 0.420 133 T N 4.067 118.555 114.554 -0.111 0.000 2.733 133 T HA 0.321 4.673 4.350 0.003 0.000 0.294 133 T C -2.435 172.203 174.700 -0.103 0.000 0.956 133 T CA -1.317 60.715 62.100 -0.113 0.000 0.987 133 T CB 1.135 69.965 68.868 -0.063 0.000 0.920 133 T HN 0.241 nan 8.240 nan 0.000 0.470 134 P HA 0.305 nan 4.420 nan 0.000 0.276 134 P C 0.449 177.741 177.300 -0.013 0.000 1.230 134 P CA -0.525 62.506 63.100 -0.115 0.000 0.776 134 P CB 0.858 32.346 31.700 -0.354 0.000 0.888 135 K N 1.039 121.468 120.400 0.048 0.000 2.399 135 K HA 0.203 4.525 4.320 0.003 0.000 0.196 135 K C 0.297 176.952 176.600 0.092 0.000 1.103 135 K CA 0.508 56.828 56.287 0.055 0.000 0.986 135 K CB 0.943 33.464 32.500 0.035 0.000 0.952 135 K HN 0.518 nan 8.250 nan 0.000 0.541 136 E N -0.736 119.547 120.200 0.138 0.000 2.363 136 E HA 0.529 4.881 4.350 0.003 0.000 0.281 136 E C -1.349 175.372 176.600 0.201 0.000 0.953 136 E CA -0.629 55.857 56.400 0.143 0.000 0.778 136 E CB 1.885 31.633 29.700 0.081 0.000 1.220 136 E HN 0.094 nan 8.360 nan 0.000 0.431 137 G N 2.076 110.975 108.800 0.165 0.000 2.672 137 G HA2 0.695 4.657 3.960 0.003 0.000 0.292 137 G HA3 0.695 4.657 3.960 0.003 0.000 0.292 137 G C -1.579 173.265 174.900 -0.094 0.000 1.375 137 G CA -0.784 44.285 45.100 -0.053 0.000 0.890 137 G HN 0.459 nan 8.290 nan 0.000 0.476 138 R N 0.028 120.367 120.500 -0.269 0.000 2.535 138 R HA 0.505 4.848 4.340 0.003 0.000 0.274 138 R C -2.220 174.020 176.300 -0.101 0.000 1.090 138 R CA -0.732 55.312 56.100 -0.094 0.000 0.930 138 R CB 1.701 31.964 30.300 -0.062 0.000 1.223 138 R HN 0.402 nan 8.270 nan 0.000 0.441 139 F N 5.241 125.096 119.950 -0.158 0.000 2.444 139 F HA 0.547 5.074 4.527 0.000 0.000 0.342 139 F C -1.266 174.460 175.800 -0.123 0.000 1.121 139 F CA -0.928 56.969 58.000 -0.172 0.000 0.997 139 F CB 1.729 40.720 39.000 -0.016 0.000 1.130 139 F HN 0.158 nan 8.300 nan 0.000 0.454 140 V N 7.960 127.661 119.914 -0.355 0.000 2.407 140 V HA 0.448 4.570 4.120 0.003 0.000 0.291 140 V C -0.122 175.617 176.094 -0.592 0.000 1.018 140 V CA -0.648 61.422 62.300 -0.383 0.000 0.842 140 V CB 1.397 33.110 31.823 -0.185 0.000 0.996 140 V HN 0.585 nan 8.190 nan 0.000 0.426 141 I N 4.071 124.271 120.570 -0.617 0.000 2.474 141 I HA 0.812 4.984 4.170 0.003 0.000 0.294 141 I C 0.907 176.832 176.117 -0.321 0.000 1.005 141 I CA -0.028 60.968 61.300 -0.505 0.000 1.113 141 I CB 1.750 39.419 38.000 -0.551 0.000 1.289 141 I HN 0.856 nan 8.210 nan 0.000 0.436 142 G N 4.991 113.600 108.800 -0.318 0.000 2.584 142 G HA2 -0.235 3.728 3.960 0.003 0.000 0.229 142 G HA3 -0.235 3.728 3.960 0.003 0.000 0.229 142 G C -0.672 173.998 174.900 -0.383 0.000 1.320 142 G CA -0.648 44.224 45.100 -0.380 0.000 0.891 142 G HN 0.385 nan 8.290 nan 0.000 0.573 143 F N 2.077 122.006 119.950 -0.034 0.000 2.424 143 F HA 0.596 5.125 4.527 0.002 0.000 0.356 143 F C 1.159 176.946 175.800 -0.023 0.000 1.110 143 F CA 0.672 58.668 58.000 -0.007 0.000 1.161 143 F CB 1.564 40.563 39.000 -0.001 0.000 1.115 143 F HN 0.933 nan 8.300 nan 0.000 0.507 144 G N 1.101 109.984 108.800 0.138 0.000 2.742 144 G HA2 0.629 4.591 3.960 0.003 0.000 0.296 144 G HA3 0.629 4.591 3.960 0.003 0.000 0.296 144 G C -1.349 173.591 174.900 0.067 0.000 1.436 144 G CA -0.665 44.476 45.100 0.069 0.000 0.928 144 G HN 0.836 nan 8.290 nan 0.000 0.520 145 A N 0.000 122.851 122.820 0.052 0.000 2.254 145 A HA 0.000 4.322 4.320 0.003 0.000 0.244 145 A CA 0.000 52.067 52.037 0.050 0.000 0.836 145 A CB 0.000 19.023 19.000 0.039 0.000 0.831 145 A HN 0.000 nan 8.150 nan 0.000 0.486