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 2tun_1_C DATA FIRST_RESID 7 DATA SEQUENCE TPSDKPVAHV VANPQAEGQL QWLNRRANAL LANGVELRDN QLVVPSEGLY DATA SEQUENCE LIYSQVLFKG QGcPSTHVLL THTISRIVVS YQTKVNLLSA IKSPcQRETP DATA SEQUENCE EGAEAKPWYE PIYLGGVFQL EKGDRLSAEI NRPDYLLFAE SGQVYFGIIA DATA SEQUENCE L 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.694 174.700 -0.011 0.000 1.109 7 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 7 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 8 P HA 0.289 nan 4.420 nan 0.000 0.453 8 P C -1.810 175.482 177.300 -0.015 0.000 1.255 8 P CA -0.378 62.714 63.100 -0.012 0.000 1.558 8 P CB -0.862 30.829 31.700 -0.014 0.000 3.889 9 S N -0.408 115.284 115.700 -0.014 0.000 2.913 9 S HA -0.096 4.374 4.470 -0.000 0.000 0.856 9 S C -0.323 174.267 174.600 -0.016 0.000 0.913 9 S CA 0.487 58.677 58.200 -0.017 0.000 1.428 9 S CB -0.543 62.643 63.200 -0.022 0.000 1.022 9 S HN 0.982 nan 8.310 nan 0.000 0.260 10 D N 2.341 122.733 120.400 -0.014 0.000 2.563 10 D HA 0.478 5.118 4.640 -0.000 0.000 0.222 10 D C -0.395 175.895 176.300 -0.017 0.000 1.145 10 D CA -0.137 53.856 54.000 -0.010 0.000 1.001 10 D CB 0.133 40.931 40.800 -0.003 0.000 1.049 10 D HN 0.248 nan 8.370 nan 0.000 0.515 11 K N 2.791 123.174 120.400 -0.028 0.000 2.637 11 K HA 0.373 4.693 4.320 -0.000 0.000 0.248 11 K C -2.672 173.894 176.600 -0.057 0.000 0.971 11 K CA -2.071 54.182 56.287 -0.056 0.000 0.858 11 K CB 1.978 34.426 32.500 -0.086 0.000 1.170 11 K HN 0.088 nan 8.250 nan 0.000 0.443 12 P HA 0.011 nan 4.420 nan 0.000 0.264 12 P C -0.863 176.395 177.300 -0.069 0.000 1.236 12 P CA -0.260 62.841 63.100 0.002 0.000 0.811 12 P CB 0.650 32.407 31.700 0.094 0.000 0.840 13 V N 3.232 123.115 119.914 -0.052 0.000 2.841 13 V HA 0.817 4.937 4.120 -0.000 0.000 0.310 13 V C -1.115 174.951 176.094 -0.047 0.000 1.090 13 V CA -0.891 61.364 62.300 -0.074 0.000 0.930 13 V CB 2.131 33.914 31.823 -0.067 0.000 1.014 13 V HN 0.553 nan 8.190 nan 0.000 0.425 14 A N 4.244 127.010 122.820 -0.091 0.000 2.374 14 A HA 0.878 5.198 4.320 -0.000 0.000 0.317 14 A C -1.266 176.216 177.584 -0.171 0.000 1.094 14 A CA -0.519 51.437 52.037 -0.135 0.000 0.765 14 A CB 1.352 20.210 19.000 -0.236 0.000 1.268 14 A HN 1.265 nan 8.150 nan 0.000 0.438 15 H N 0.490 119.451 119.070 -0.182 0.000 3.239 15 H HA 0.516 5.072 4.556 0.000 0.000 0.320 15 H C -1.848 173.433 175.328 -0.078 0.000 1.074 15 H CA -0.242 55.726 56.048 -0.133 0.000 1.553 15 H CB 1.311 31.055 29.762 -0.030 0.000 1.752 15 H HN 0.396 nan 8.280 nan 0.000 0.513 16 V N 6.439 126.256 119.914 -0.162 0.000 2.304 16 V HA 0.229 4.349 4.120 -0.000 0.000 0.278 16 V C -0.120 176.156 176.094 0.303 0.000 1.018 16 V CA -0.853 61.497 62.300 0.085 0.000 0.814 16 V CB 1.102 32.937 31.823 0.020 0.000 1.021 16 V HN 0.501 nan 8.190 nan 0.000 0.440 17 V N 3.309 123.471 119.914 0.414 0.000 2.614 17 V HA 0.562 4.682 4.120 -0.000 0.000 0.291 17 V C 1.047 177.432 176.094 0.485 0.000 1.049 17 V CA -0.404 62.185 62.300 0.483 0.000 1.038 17 V CB 1.145 33.204 31.823 0.392 0.000 0.980 17 V HN 0.931 nan 8.190 nan 0.000 0.481 18 A N 4.289 127.407 122.820 0.498 0.000 2.511 18 A HA 0.148 4.468 4.320 -0.000 0.000 0.242 18 A C 0.608 178.239 177.584 0.079 0.000 1.069 18 A CA -0.037 52.086 52.037 0.144 0.000 0.763 18 A CB -0.172 18.770 19.000 -0.096 0.000 1.001 18 A HN 0.945 nan 8.150 nan 0.000 0.498 19 N N 3.159 121.842 118.700 -0.028 0.000 2.499 19 N HA 0.229 4.969 4.740 -0.000 0.000 0.281 19 N C -2.223 173.172 175.510 -0.190 0.000 1.098 19 N CA -1.448 51.567 53.050 -0.058 0.000 0.979 19 N CB 1.331 39.788 38.487 -0.051 0.000 1.121 19 N HN 0.331 nan 8.380 nan 0.000 0.466 20 P HA 0.173 nan 4.420 nan 0.000 0.249 20 P C 0.023 177.020 177.300 -0.506 0.000 1.583 20 P CA 0.165 62.960 63.100 -0.508 0.000 0.988 20 P CB 0.822 32.379 31.700 -0.239 0.000 1.530 21 Q N 1.206 120.800 119.800 -0.344 0.000 2.019 21 Q HA 0.243 4.583 4.340 -0.000 0.000 0.195 21 Q C 1.143 176.994 176.000 -0.249 0.000 0.981 21 Q CA 0.942 56.597 55.803 -0.247 0.000 0.832 21 Q CB -1.101 27.549 28.738 -0.147 0.000 0.902 21 Q HN 0.166 nan 8.270 nan 0.000 0.461 22 A N 1.963 124.657 122.820 -0.211 0.000 2.545 22 A HA 0.092 4.412 4.320 -0.000 0.000 0.297 22 A C -0.743 176.737 177.584 -0.174 0.000 1.340 22 A CA -0.052 51.892 52.037 -0.155 0.000 1.016 22 A CB -0.736 18.200 19.000 -0.107 0.000 1.122 22 A HN 0.235 nan 8.150 nan 0.000 0.537 23 E N 1.681 121.788 120.200 -0.154 0.000 1.855 23 E HA 0.299 4.649 4.350 -0.000 0.000 0.259 23 E C 1.039 177.641 176.600 0.003 0.000 1.229 23 E CA 0.846 57.199 56.400 -0.079 0.000 1.042 23 E CB -0.137 29.537 29.700 -0.044 0.000 1.079 23 E HN 0.938 nan 8.360 nan 0.000 0.434 24 G N 2.545 111.368 108.800 0.039 0.000 2.789 24 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 24 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 24 G C 0.492 175.415 174.900 0.038 0.000 0.980 24 G CA 0.223 45.353 45.100 0.050 0.000 0.848 24 G HN 0.521 nan 8.290 nan 0.000 0.591 25 Q N -1.201 118.607 119.800 0.015 0.000 2.477 25 Q HA 0.683 5.023 4.340 -0.000 0.000 0.197 25 Q C 0.651 176.621 176.000 -0.050 0.000 0.706 25 Q CA 0.375 56.172 55.803 -0.010 0.000 0.900 25 Q CB 1.113 29.830 28.738 -0.036 0.000 1.285 25 Q HN 1.477 nan 8.270 nan 0.000 0.504 26 L N 1.359 122.515 121.223 -0.111 0.000 1.625 26 L HA -0.083 4.257 4.340 -0.000 0.000 0.537 26 L C -2.017 174.639 176.870 -0.356 0.000 1.000 26 L CA 0.589 55.277 54.840 -0.252 0.000 1.174 26 L CB -0.162 41.710 42.059 -0.311 0.000 1.959 26 L HN 0.578 nan 8.230 nan 0.000 1.058 27 Q N 5.123 124.695 119.800 -0.380 0.000 2.292 27 Q HA 0.421 4.761 4.340 -0.000 0.000 0.270 27 Q C -1.242 174.609 176.000 -0.248 0.000 1.024 27 Q CA -0.732 54.907 55.803 -0.274 0.000 0.768 27 Q CB 0.868 29.537 28.738 -0.116 0.000 1.250 27 Q HN 0.650 nan 8.270 nan 0.000 0.447 28 W N 3.928 125.277 121.300 0.081 0.000 2.190 28 W HA 0.365 5.025 4.660 -0.000 0.000 0.330 28 W C -0.022 176.550 176.519 0.089 0.000 1.299 28 W CA -0.342 57.071 57.345 0.114 0.000 1.215 28 W CB 0.573 30.138 29.460 0.175 0.000 1.147 28 W HN 0.380 nan 8.180 nan 0.000 0.563 29 L N 3.113 124.539 121.223 0.338 0.000 2.388 29 L HA 0.418 4.758 4.340 -0.000 0.000 0.264 29 L C -0.812 176.171 176.870 0.189 0.000 0.998 29 L CA -0.935 54.027 54.840 0.204 0.000 0.817 29 L CB 2.108 44.248 42.059 0.136 0.000 1.338 29 L HN 0.506 nan 8.230 nan 0.000 0.414 30 N N 2.194 120.974 118.700 0.133 0.000 2.404 30 N HA 0.519 5.259 4.740 -0.000 0.000 0.297 30 N C -0.183 175.374 175.510 0.079 0.000 1.163 30 N CA -0.215 52.898 53.050 0.105 0.000 0.864 30 N CB 1.565 40.101 38.487 0.081 0.000 1.247 30 N HN 0.579 nan 8.380 nan 0.000 0.510 31 R N -1.136 119.402 120.500 0.064 0.000 3.919 31 R HA -0.178 4.162 4.340 -0.000 0.000 0.412 31 R C -0.511 175.816 176.300 0.044 0.000 1.102 31 R CA 0.816 56.943 56.100 0.044 0.000 1.082 31 R CB -1.629 28.693 30.300 0.037 0.000 1.671 31 R HN 0.634 nan 8.270 nan 0.000 0.540 32 R N 0.755 121.293 120.500 0.063 0.000 2.870 32 R HA 0.427 4.767 4.340 -0.000 0.000 0.254 32 R C 1.003 177.332 176.300 0.048 0.000 1.392 32 R CA 0.779 56.918 56.100 0.065 0.000 1.322 32 R CB 0.072 30.430 30.300 0.098 0.000 1.205 32 R HN 0.299 nan 8.270 nan 0.000 0.597 33 A N 2.669 125.505 122.820 0.027 0.000 4.856 33 A HA -0.322 3.998 4.320 -0.000 0.000 0.322 33 A C -0.212 177.368 177.584 -0.007 0.000 1.914 33 A CA 1.201 53.242 52.037 0.008 0.000 0.719 33 A CB -1.421 17.583 19.000 0.006 0.000 1.353 33 A HN 0.655 nan 8.150 nan 0.000 0.388 34 N N 0.990 119.673 118.700 -0.029 0.000 2.407 34 N HA 0.717 5.457 4.740 -0.000 0.000 0.277 34 N C -0.429 175.020 175.510 -0.102 0.000 0.995 34 N CA 0.893 53.904 53.050 -0.065 0.000 0.903 34 N CB 1.557 39.991 38.487 -0.088 0.000 1.218 34 N HN 1.559 nan 8.380 nan 0.000 0.487 35 A N 2.292 125.077 122.820 -0.058 0.000 2.594 35 A HA 0.721 5.041 4.320 -0.000 0.000 0.307 35 A C -2.202 175.394 177.584 0.020 0.000 1.203 35 A CA -0.410 51.626 52.037 -0.002 0.000 0.644 35 A CB 1.111 20.174 19.000 0.104 0.000 1.349 35 A HN 0.444 nan 8.150 nan 0.000 0.510 36 L N -0.595 120.665 121.223 0.062 0.000 2.505 36 L HA 0.746 5.086 4.340 -0.000 0.000 0.259 36 L C -1.923 174.959 176.870 0.019 0.000 0.952 36 L CA -0.256 54.601 54.840 0.029 0.000 0.840 36 L CB 1.784 43.858 42.059 0.025 0.000 1.358 36 L HN 0.877 nan 8.230 nan 0.000 0.409 37 L N 3.796 125.027 121.223 0.013 0.000 2.399 37 L HA 0.689 5.029 4.340 -0.000 0.000 0.266 37 L C -0.887 175.992 176.870 0.014 0.000 1.516 37 L CA 0.239 55.086 54.840 0.012 0.000 0.715 37 L CB 0.817 42.888 42.059 0.021 0.000 0.933 37 L HN 0.729 nan 8.230 nan 0.000 0.524 38 A N 1.012 123.838 122.820 0.010 0.000 2.387 38 A HA 0.668 4.988 4.320 -0.000 0.000 0.298 38 A C 0.114 177.707 177.584 0.015 0.000 1.165 38 A CA -0.124 51.919 52.037 0.011 0.000 0.814 38 A CB 0.758 19.761 19.000 0.004 0.000 1.357 38 A HN 0.861 nan 8.150 nan 0.000 0.443 39 N N -0.831 117.878 118.700 0.015 0.000 2.745 39 N HA -0.064 4.676 4.740 -0.000 0.000 0.271 39 N C 0.741 176.270 175.510 0.032 0.000 0.960 39 N CA 2.518 55.579 53.050 0.019 0.000 0.833 39 N CB -1.391 37.103 38.487 0.013 0.000 0.919 39 N HN 2.302 nan 8.380 nan 0.000 0.566 40 G N -2.391 106.431 108.800 0.036 0.000 3.246 40 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.196 40 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.196 40 G C -0.161 174.770 174.900 0.053 0.000 2.019 40 G CA -0.134 44.996 45.100 0.050 0.000 1.385 40 G HN 1.136 nan 8.290 nan 0.000 0.484 41 V N 2.922 122.874 119.914 0.063 0.000 2.557 41 V HA 0.492 4.612 4.120 -0.000 0.000 0.301 41 V C 0.068 176.182 176.094 0.032 0.000 1.026 41 V CA 1.094 63.428 62.300 0.056 0.000 1.137 41 V CB 0.717 32.569 31.823 0.047 0.000 0.917 41 V HN 0.527 nan 8.190 nan 0.000 0.484 42 E N 4.835 125.054 120.200 0.031 0.000 2.416 42 E HA 0.590 4.940 4.350 -0.000 0.000 0.273 42 E C -1.573 175.049 176.600 0.038 0.000 0.935 42 E CA -0.986 55.433 56.400 0.031 0.000 0.784 42 E CB 2.430 32.149 29.700 0.032 0.000 1.301 42 E HN 0.596 nan 8.360 nan 0.000 0.454 43 L N 1.317 122.570 121.223 0.049 0.000 2.346 43 L HA 0.581 4.921 4.340 -0.000 0.000 0.274 43 L C -0.233 176.681 176.870 0.074 0.000 1.007 43 L CA -0.053 54.831 54.840 0.073 0.000 0.818 43 L CB 1.526 43.639 42.059 0.092 0.000 1.284 43 L HN 0.563 nan 8.230 nan 0.000 0.424 44 R N 1.025 121.576 120.500 0.085 0.000 2.151 44 R HA 0.443 4.783 4.340 -0.000 0.000 0.121 44 R C -0.875 175.477 176.300 0.086 0.000 1.786 44 R CA 0.238 56.381 56.100 0.072 0.000 1.534 44 R CB 0.239 30.573 30.300 0.057 0.000 1.290 44 R HN 0.674 nan 8.270 nan 0.000 0.464 45 D N 1.717 122.168 120.400 0.086 0.000 2.493 45 D HA 0.199 4.839 4.640 -0.000 0.000 0.235 45 D C -0.630 175.742 176.300 0.121 0.000 1.117 45 D CA -0.041 54.013 54.000 0.090 0.000 0.930 45 D CB 0.791 41.629 40.800 0.064 0.000 1.010 45 D HN 0.361 nan 8.370 nan 0.000 0.514 46 N N 2.271 121.075 118.700 0.173 0.000 2.741 46 N HA -0.208 4.532 4.740 -0.000 0.000 0.251 46 N C -0.880 174.809 175.510 0.298 0.000 1.112 46 N CA 1.073 54.288 53.050 0.276 0.000 0.750 46 N CB -0.543 38.058 38.487 0.190 0.000 1.119 46 N HN 0.682 nan 8.380 nan 0.000 0.561 47 Q N -1.459 118.472 119.800 0.218 0.000 2.426 47 Q HA 0.406 4.746 4.340 -0.000 0.000 0.278 47 Q C -1.279 174.820 176.000 0.166 0.000 1.007 47 Q CA -1.016 54.892 55.803 0.175 0.000 0.850 47 Q CB 1.277 30.081 28.738 0.110 0.000 1.427 47 Q HN -0.027 nan 8.270 nan 0.000 0.391 48 L N 2.453 123.795 121.223 0.199 0.000 2.276 48 L HA 0.380 4.720 4.340 -0.000 0.000 0.286 48 L C 0.090 177.009 176.870 0.083 0.000 1.061 48 L CA -0.616 54.294 54.840 0.117 0.000 0.807 48 L CB 1.360 43.447 42.059 0.047 0.000 1.177 48 L HN 0.675 nan 8.230 nan 0.000 0.429 49 V N 2.832 122.778 119.914 0.052 0.000 2.385 49 V HA 0.390 4.510 4.120 -0.000 0.000 0.269 49 V C 0.227 176.327 176.094 0.009 0.000 1.043 49 V CA -0.789 61.527 62.300 0.028 0.000 0.906 49 V CB 1.217 33.055 31.823 0.026 0.000 0.995 49 V HN 0.376 nan 8.190 nan 0.000 0.467 50 V N 8.489 128.385 119.914 -0.030 0.000 2.408 50 V HA 0.334 4.454 4.120 -0.000 0.000 0.267 50 V C -1.662 174.371 176.094 -0.103 0.000 1.047 50 V CA -1.183 61.055 62.300 -0.104 0.000 0.937 50 V CB 0.988 32.658 31.823 -0.255 0.000 0.999 50 V HN 0.824 nan 8.190 nan 0.000 0.472 51 P HA 0.233 nan 4.420 nan 0.000 0.289 51 P C 0.975 178.241 177.300 -0.057 0.000 1.299 51 P CA 0.087 63.170 63.100 -0.028 0.000 0.766 51 P CB 0.578 32.291 31.700 0.022 0.000 1.226 52 S N -0.499 115.189 115.700 -0.020 0.000 4.155 52 S HA -0.352 4.118 4.470 -0.000 0.000 0.538 52 S C 0.703 175.273 174.600 -0.050 0.000 1.284 52 S CA 2.915 61.106 58.200 -0.014 0.000 3.676 52 S CB -1.463 61.753 63.200 0.028 0.000 1.966 52 S HN 0.956 nan 8.310 nan 0.000 0.455 53 E N -2.418 117.734 120.200 -0.082 0.000 0.579 53 E HA 0.517 4.867 4.350 -0.000 0.000 0.139 53 E C 0.666 177.188 176.600 -0.130 0.000 2.465 53 E CA 0.454 56.784 56.400 -0.118 0.000 1.454 53 E CB -0.828 28.844 29.700 -0.046 0.000 0.684 53 E HN 2.120 nan 8.360 nan 0.000 0.876 54 G N -0.408 108.383 108.800 -0.016 0.000 2.660 54 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.215 54 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.215 54 G C -0.903 174.096 174.900 0.165 0.000 1.345 54 G CA -0.412 44.748 45.100 0.100 0.000 0.877 54 G HN 0.795 nan 8.290 nan 0.000 0.549 55 L N 0.701 122.086 121.223 0.270 0.000 2.353 55 L HA 0.427 4.767 4.340 -0.000 0.000 0.269 55 L C -0.592 176.488 176.870 0.349 0.000 1.085 55 L CA -0.631 54.364 54.840 0.259 0.000 0.938 55 L CB 0.164 42.314 42.059 0.152 0.000 1.312 55 L HN 0.382 nan 8.230 nan 0.000 0.429 56 Y N 2.135 122.474 120.300 0.065 0.000 2.323 56 Y HA 0.336 4.886 4.550 0.000 0.000 0.331 56 Y C 0.192 176.113 175.900 0.034 0.000 1.092 56 Y CA -0.920 57.210 58.100 0.049 0.000 1.150 56 Y CB 1.737 40.230 38.460 0.054 0.000 1.200 56 Y HN 0.361 nan 8.280 nan 0.000 0.472 57 L N 5.775 127.052 121.223 0.090 0.000 2.281 57 L HA 0.440 4.780 4.340 -0.000 0.000 0.285 57 L C -0.647 176.309 176.870 0.144 0.000 1.074 57 L CA -0.287 54.596 54.840 0.072 0.000 0.817 57 L CB 0.259 42.352 42.059 0.057 0.000 1.168 57 L HN 0.667 nan 8.230 nan 0.000 0.434 58 I N 5.442 126.080 120.570 0.113 0.000 2.498 58 I HA 0.464 4.634 4.170 -0.000 0.000 0.301 58 I C -1.387 174.862 176.117 0.221 0.000 0.984 58 I CA -0.595 60.790 61.300 0.142 0.000 1.204 58 I CB 1.376 39.467 38.000 0.151 0.000 1.362 58 I HN 0.682 nan 8.210 nan 0.000 0.471 59 Y N 3.521 123.904 120.300 0.137 0.000 2.337 59 Y HA 0.513 5.063 4.550 0.000 0.000 0.318 59 Y C -1.497 174.607 175.900 0.339 0.000 1.258 59 Y CA -0.954 57.221 58.100 0.125 0.000 1.132 59 Y CB 0.176 38.779 38.460 0.237 0.000 1.307 59 Y HN 0.395 nan 8.280 nan 0.000 0.428 60 S N 3.366 119.256 115.700 0.316 0.000 2.571 60 S HA 0.634 5.104 4.470 -0.000 0.000 0.284 60 S C -1.579 173.174 174.600 0.254 0.000 1.128 60 S CA -0.403 57.956 58.200 0.266 0.000 0.970 60 S CB 1.896 65.192 63.200 0.159 0.000 1.039 60 S HN 0.910 nan 8.310 nan 0.000 0.485 61 Q N 2.509 122.211 119.800 -0.164 0.000 2.309 61 Q HA 0.774 5.114 4.340 -0.000 0.000 0.264 61 Q C -1.440 174.398 176.000 -0.269 0.000 1.008 61 Q CA -0.670 54.946 55.803 -0.312 0.000 0.853 61 Q CB 1.851 30.057 28.738 -0.888 0.000 1.314 61 Q HN 0.826 nan 8.270 nan 0.000 0.448 62 V N 1.791 121.526 119.914 -0.297 0.000 2.752 62 V HA 0.558 4.678 4.120 -0.000 0.000 0.302 62 V C -1.434 174.432 176.094 -0.381 0.000 1.133 62 V CA -0.839 61.223 62.300 -0.397 0.000 0.919 62 V CB 1.442 32.927 31.823 -0.563 0.000 1.026 62 V HN 0.834 nan 8.190 nan 0.000 0.429 63 L N 5.118 126.098 121.223 -0.404 0.000 2.325 63 L HA 0.689 5.029 4.340 -0.000 0.000 0.281 63 L C -1.277 175.377 176.870 -0.360 0.000 1.004 63 L CA -0.580 54.132 54.840 -0.214 0.000 0.823 63 L CB 1.487 43.503 42.059 -0.072 0.000 1.236 63 L HN 0.740 nan 8.230 nan 0.000 0.415 64 F N 4.677 124.669 119.950 0.071 0.000 2.368 64 F HA 0.289 4.816 4.527 -0.000 0.000 0.362 64 F C 0.561 176.235 175.800 -0.211 0.000 1.137 64 F CA -0.477 57.541 58.000 0.029 0.000 1.161 64 F CB 0.591 39.718 39.000 0.213 0.000 1.265 64 F HN 0.349 nan 8.300 nan 0.000 0.530 65 K N 2.946 123.236 120.400 -0.184 0.000 2.349 65 K HA 0.483 4.803 4.320 -0.000 0.000 0.288 65 K C 0.329 176.446 176.600 -0.804 0.000 1.058 65 K CA -0.253 55.774 56.287 -0.434 0.000 0.953 65 K CB 0.561 32.933 32.500 -0.213 0.000 0.997 65 K HN 0.773 nan 8.250 nan 0.000 0.477 66 G N 2.416 110.347 108.800 -1.447 0.000 2.437 66 G HA2 0.141 4.101 3.960 -0.000 0.000 0.319 66 G HA3 0.141 4.101 3.960 -0.000 0.000 0.319 66 G C -0.240 174.207 174.900 -0.755 0.000 1.158 66 G CA -0.453 43.659 45.100 -1.647 0.000 0.899 66 G HN 0.702 nan 8.290 nan 0.000 0.502 67 Q N 0.455 120.025 119.800 -0.385 0.000 2.115 67 Q HA 0.421 4.761 4.340 -0.000 0.000 0.249 67 Q C 0.473 176.453 176.000 -0.033 0.000 0.830 67 Q CA 0.208 55.896 55.803 -0.192 0.000 1.104 67 Q CB 0.304 28.930 28.738 -0.186 0.000 1.207 67 Q HN 1.648 nan 8.270 nan 0.000 0.464 68 G N 0.133 108.981 108.800 0.080 0.000 2.255 68 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.216 68 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.216 68 G C -1.489 173.590 174.900 0.298 0.000 1.307 68 G CA -0.385 44.815 45.100 0.167 0.000 1.162 68 G HN 0.324 nan 8.290 nan 0.000 0.494 69 c N 3.505 122.204 118.600 0.166 0.000 2.534 69 c HA 0.697 5.267 4.570 -0.000 0.000 0.309 69 c C -2.019 172.117 174.090 0.077 0.000 1.072 69 c CA -1.180 55.215 56.329 0.111 0.000 1.441 69 c CB 0.131 42.651 42.510 0.018 0.000 1.906 69 c HN 0.674 nan 8.230 nan 0.000 0.429 70 P HA 0.043 nan 4.420 nan 0.000 0.267 70 P C 0.088 177.409 177.300 0.035 0.000 1.200 70 P CA 0.478 63.634 63.100 0.093 0.000 0.772 70 P CB 0.709 32.506 31.700 0.160 0.000 0.855 71 S N 0.979 116.696 115.700 0.029 0.000 4.027 71 S HA 0.231 4.701 4.470 -0.000 0.000 0.188 71 S C 0.191 174.795 174.600 0.007 0.000 1.230 71 S CA 0.573 58.779 58.200 0.011 0.000 0.920 71 S CB -1.704 61.505 63.200 0.016 0.000 1.577 71 S HN 0.789 nan 8.310 nan 0.000 0.445 72 T N 1.183 115.730 114.554 -0.012 0.000 2.630 72 T HA 0.043 4.393 4.350 -0.000 0.000 0.283 72 T C -2.010 172.663 174.700 -0.044 0.000 1.906 72 T CA -0.676 61.422 62.100 -0.004 0.000 0.971 72 T CB 0.126 69.008 68.868 0.023 0.000 2.057 72 T HN 0.391 nan 8.240 nan 0.000 0.492 73 H N 2.844 121.885 119.070 -0.049 0.000 2.788 73 H HA 0.362 4.918 4.556 -0.000 0.000 0.254 73 H C 1.957 177.233 175.328 -0.086 0.000 1.541 73 H CA 0.701 56.700 56.048 -0.082 0.000 1.295 73 H CB 0.292 30.006 29.762 -0.081 0.000 1.592 73 H HN 0.548 nan 8.280 nan 0.000 0.545 74 V N 2.030 121.940 119.914 -0.008 0.000 2.363 74 V HA -0.218 3.902 4.120 -0.000 0.000 0.254 74 V C 0.841 176.907 176.094 -0.048 0.000 1.074 74 V CA 0.640 62.919 62.300 -0.035 0.000 1.069 74 V CB -0.529 31.228 31.823 -0.111 0.000 0.659 74 V HN 0.599 nan 8.190 nan 0.000 0.455 75 L N -1.069 120.128 121.223 -0.045 0.000 0.762 75 L HA -0.103 4.237 4.340 -0.000 0.000 0.363 75 L C -0.669 176.098 176.870 -0.171 0.000 1.004 75 L CA 0.398 55.189 54.840 -0.081 0.000 1.223 75 L CB -1.007 41.020 42.059 -0.055 0.000 0.295 75 L HN 0.508 nan 8.230 nan 0.000 0.182 76 L N 3.705 124.792 121.223 -0.227 0.000 2.362 76 L HA 0.779 5.119 4.340 -0.000 0.000 0.275 76 L C 0.160 176.916 176.870 -0.191 0.000 0.998 76 L CA 0.092 54.713 54.840 -0.365 0.000 0.820 76 L CB 2.242 43.886 42.059 -0.690 0.000 1.270 76 L HN 0.679 nan 8.230 nan 0.000 0.415 77 T N 2.052 116.548 114.554 -0.097 0.000 2.965 77 T HA 0.304 4.654 4.350 -0.000 0.000 0.306 77 T C -1.035 173.772 174.700 0.178 0.000 0.991 77 T CA -0.397 61.722 62.100 0.031 0.000 1.001 77 T CB 0.668 69.548 68.868 0.019 0.000 0.984 77 T HN 0.493 nan 8.240 nan 0.000 0.446 78 H N 2.627 121.751 119.070 0.090 0.000 2.587 78 H HA 0.572 5.128 4.556 -0.000 0.000 0.325 78 H C -0.930 174.442 175.328 0.074 0.000 1.012 78 H CA -0.393 55.739 56.048 0.140 0.000 1.213 78 H CB 0.857 30.742 29.762 0.205 0.000 1.431 78 H HN 0.548 nan 8.280 nan 0.000 0.492 79 T N 5.609 120.038 114.554 -0.208 0.000 2.887 79 T HA 0.453 4.803 4.350 -0.000 0.000 0.292 79 T C -0.226 174.282 174.700 -0.319 0.000 1.087 79 T CA -0.693 61.255 62.100 -0.254 0.000 1.009 79 T CB 1.717 70.534 68.868 -0.085 0.000 1.203 79 T HN 0.491 nan 8.240 nan 0.000 0.518 80 I N 2.312 122.739 120.570 -0.239 0.000 2.497 80 I HA 0.342 4.512 4.170 -0.000 0.000 0.284 80 I C 0.121 176.173 176.117 -0.108 0.000 1.060 80 I CA -0.714 60.455 61.300 -0.219 0.000 1.071 80 I CB 1.781 39.638 38.000 -0.238 0.000 1.216 80 I HN 0.693 nan 8.210 nan 0.000 0.442 81 S N 6.347 121.989 115.700 -0.097 0.000 2.654 81 S HA 0.649 5.119 4.470 -0.000 0.000 0.283 81 S C -0.383 174.197 174.600 -0.034 0.000 1.180 81 S CA -0.796 57.372 58.200 -0.053 0.000 1.021 81 S CB 2.408 65.588 63.200 -0.034 0.000 1.018 81 S HN 0.692 nan 8.310 nan 0.000 0.532 82 R N 1.139 121.625 120.500 -0.023 0.000 2.562 82 R HA 0.565 4.905 4.340 -0.000 0.000 0.298 82 R C -1.448 174.852 176.300 -0.000 0.000 0.961 82 R CA -0.765 55.329 56.100 -0.009 0.000 0.881 82 R CB 0.783 31.067 30.300 -0.027 0.000 1.159 82 R HN 0.687 nan 8.270 nan 0.000 0.450 83 I N 5.656 126.234 120.570 0.012 0.000 2.448 83 I HA 0.211 4.381 4.170 -0.000 0.000 0.281 83 I C 0.005 176.135 176.117 0.021 0.000 1.027 83 I CA -0.692 60.619 61.300 0.019 0.000 1.111 83 I CB 1.408 39.421 38.000 0.021 0.000 1.236 83 I HN 0.368 nan 8.210 nan 0.000 0.452 84 V N 6.306 126.243 119.914 0.038 0.000 2.953 84 V HA 0.180 4.300 4.120 -0.000 0.000 0.304 84 V C 1.215 177.312 176.094 0.004 0.000 1.073 84 V CA -0.197 62.131 62.300 0.047 0.000 1.064 84 V CB 2.366 34.286 31.823 0.161 0.000 1.047 84 V HN 0.602 nan 8.190 nan 0.000 0.478 85 V N 2.279 122.167 119.914 -0.043 0.000 2.302 85 V HA -0.104 4.016 4.120 -0.000 0.000 0.243 85 V C 2.094 178.117 176.094 -0.119 0.000 1.036 85 V CA 2.480 64.736 62.300 -0.073 0.000 1.020 85 V CB 0.707 32.482 31.823 -0.080 0.000 0.657 85 V HN 0.994 nan 8.190 nan 0.000 0.453 86 S N -0.935 114.619 115.700 -0.243 0.000 2.317 86 S HA 0.056 4.526 4.470 -0.000 0.000 0.212 86 S C 0.380 174.848 174.600 -0.220 0.000 1.030 86 S CA 0.872 58.876 58.200 -0.327 0.000 0.970 86 S CB -0.383 62.464 63.200 -0.590 0.000 0.928 86 S HN 0.627 nan 8.310 nan 0.000 0.451 87 Y N 2.299 122.587 120.300 -0.020 0.000 2.359 87 Y HA 0.547 5.097 4.550 -0.000 0.000 0.330 87 Y C 0.787 176.675 175.900 -0.021 0.000 1.143 87 Y CA -0.612 57.476 58.100 -0.021 0.000 1.318 87 Y CB 0.213 38.658 38.460 -0.026 0.000 1.234 87 Y HN 0.219 nan 8.280 nan 0.000 0.522 88 Q N -0.191 119.684 119.800 0.126 0.000 3.274 88 Q HA 0.556 4.896 4.340 -0.000 0.000 0.303 88 Q C -0.182 175.849 176.000 0.051 0.000 1.005 88 Q CA -0.918 54.925 55.803 0.068 0.000 0.831 88 Q CB 1.701 30.460 28.738 0.035 0.000 1.538 88 Q HN 0.838 nan 8.270 nan 0.000 0.481 89 T N 0.115 114.687 114.554 0.031 0.000 0.541 89 T HA -0.165 4.185 4.350 -0.000 0.000 0.774 89 T C -0.850 173.856 174.700 0.009 0.000 0.992 89 T CA 0.203 62.314 62.100 0.018 0.000 4.077 89 T CB -0.280 68.596 68.868 0.014 0.000 2.303 89 T HN 0.498 nan 8.240 nan 0.000 0.398 90 K N 1.141 121.543 120.400 0.002 0.000 1.871 90 K HA 0.174 4.494 4.320 -0.000 0.000 0.214 90 K C -0.147 176.441 176.600 -0.020 0.000 1.145 90 K CA 0.239 56.522 56.287 -0.007 0.000 1.263 90 K CB -0.887 31.610 32.500 -0.005 0.000 1.075 90 K HN 0.461 nan 8.250 nan 0.000 0.261 91 V N 3.608 123.506 119.914 -0.028 0.000 2.357 91 V HA 0.112 4.232 4.120 -0.000 0.000 0.284 91 V C -0.076 175.981 176.094 -0.061 0.000 1.018 91 V CA -1.006 61.263 62.300 -0.051 0.000 0.841 91 V CB 1.275 33.062 31.823 -0.060 0.000 0.991 91 V HN 0.513 nan 8.190 nan 0.000 0.437 92 N N 6.234 124.895 118.700 -0.065 0.000 2.400 92 N HA 0.146 4.886 4.740 -0.000 0.000 0.267 92 N C 0.767 176.222 175.510 -0.091 0.000 1.208 92 N CA 0.156 53.168 53.050 -0.064 0.000 0.951 92 N CB 1.062 39.519 38.487 -0.050 0.000 1.227 92 N HN 0.782 nan 8.380 nan 0.000 0.488 93 L N 3.378 124.547 121.223 -0.091 0.000 2.209 93 L HA 0.145 4.485 4.340 -0.000 0.000 0.207 93 L C 0.679 177.563 176.870 0.024 0.000 1.094 93 L CA 0.622 55.372 54.840 -0.149 0.000 0.790 93 L CB -0.052 41.929 42.059 -0.131 0.000 0.932 93 L HN 0.551 nan 8.230 nan 0.000 0.447 94 L N -4.620 116.637 121.223 0.057 0.000 2.672 94 L HA 0.611 4.951 4.340 -0.000 0.000 0.256 94 L C -1.163 175.692 176.870 -0.023 0.000 0.946 94 L CA -0.553 54.330 54.840 0.072 0.000 0.889 94 L CB 1.848 44.008 42.059 0.167 0.000 1.441 94 L HN -0.258 nan 8.230 nan 0.000 0.418 95 S N 1.277 116.960 115.700 -0.028 0.000 2.656 95 S HA 1.027 5.497 4.470 -0.000 0.000 0.273 95 S C -1.405 173.181 174.600 -0.024 0.000 1.168 95 S CA 0.229 58.396 58.200 -0.055 0.000 0.817 95 S CB 2.149 65.327 63.200 -0.037 0.000 1.146 95 S HN 1.809 nan 8.310 nan 0.000 0.475 96 A N 0.920 123.737 122.820 -0.004 0.000 2.601 96 A HA 0.869 5.189 4.320 -0.000 0.000 0.291 96 A C -2.012 175.597 177.584 0.043 0.000 1.075 96 A CA -0.466 51.592 52.037 0.034 0.000 0.671 96 A CB 0.890 19.935 19.000 0.074 0.000 1.277 96 A HN 0.803 nan 8.150 nan 0.000 0.417 97 I N -0.017 120.568 120.570 0.024 0.000 2.918 97 I HA 0.561 4.731 4.170 -0.000 0.000 0.301 97 I C -1.136 174.961 176.117 -0.033 0.000 1.312 97 I CA -0.222 61.070 61.300 -0.014 0.000 1.007 97 I CB 2.784 40.764 38.000 -0.034 0.000 1.281 97 I HN 0.760 nan 8.210 nan 0.000 0.440 98 K N 2.131 122.480 120.400 -0.084 0.000 2.618 98 K HA 0.296 4.616 4.320 -0.000 0.000 0.322 98 K C -1.417 175.078 176.600 -0.175 0.000 1.267 98 K CA -0.476 55.751 56.287 -0.099 0.000 1.083 98 K CB 1.172 33.637 32.500 -0.058 0.000 1.386 98 K HN 0.378 nan 8.250 nan 0.000 0.509 99 S N 3.982 119.605 115.700 -0.128 0.000 2.430 99 S HA 0.203 4.673 4.470 -0.000 0.000 0.282 99 S C -1.389 173.073 174.600 -0.230 0.000 1.186 99 S CA -0.750 57.384 58.200 -0.110 0.000 1.060 99 S CB 0.208 63.489 63.200 0.136 0.000 0.966 99 S HN 0.462 nan 8.310 nan 0.000 0.501 100 P HA -0.166 nan 4.420 nan 0.000 0.236 100 P C 0.194 176.996 177.300 -0.831 0.000 0.865 100 P CA 1.160 63.690 63.100 -0.951 0.000 1.105 100 P CB -0.177 30.835 31.700 -1.145 0.000 0.694 101 c N -1.271 116.798 118.600 -0.886 0.000 2.401 101 c HA 0.455 5.025 4.570 -0.000 0.000 0.365 101 c C 0.083 173.858 174.090 -0.524 0.000 1.250 101 c CA -1.021 54.939 56.329 -0.615 0.000 2.131 101 c CB 0.273 42.471 42.510 -0.520 0.000 2.445 101 c HN 0.243 nan 8.230 nan 0.000 0.550 102 Q N 1.905 121.497 119.800 -0.347 0.000 2.314 102 Q HA 0.217 4.557 4.340 -0.000 0.000 0.257 102 Q C 0.046 175.925 176.000 -0.201 0.000 0.975 102 Q CA 0.216 55.868 55.803 -0.252 0.000 0.933 102 Q CB 0.825 29.501 28.738 -0.104 0.000 1.195 102 Q HN 0.763 nan 8.270 nan 0.000 0.426 103 R N 2.204 122.584 120.500 -0.200 0.000 4.190 103 R HA -0.225 4.115 4.340 -0.000 0.000 0.233 103 R C 1.100 177.357 176.300 -0.070 0.000 0.471 103 R CA 0.637 56.663 56.100 -0.122 0.000 0.966 103 R CB -0.183 30.070 30.300 -0.079 0.000 0.942 103 R HN 0.647 nan 8.270 nan 0.000 0.304 104 E N 0.684 120.847 120.200 -0.061 0.000 2.465 104 E HA -0.009 4.341 4.350 -0.000 0.000 0.209 104 E C -0.354 176.237 176.600 -0.015 0.000 0.951 104 E CA -0.071 56.310 56.400 -0.032 0.000 0.997 104 E CB 0.594 30.278 29.700 -0.026 0.000 1.025 104 E HN 0.307 nan 8.360 nan 0.000 0.500 105 T N 3.284 117.830 114.554 -0.013 0.000 2.587 105 T HA -0.113 4.237 4.350 -0.000 0.000 0.493 105 T C -2.017 172.686 174.700 0.006 0.000 0.797 105 T CA 0.555 62.654 62.100 -0.001 0.000 2.583 105 T CB -0.842 68.025 68.868 -0.003 0.000 1.650 105 T HN 0.247 nan 8.240 nan 0.000 0.477 106 P HA -0.162 nan 4.420 nan 0.000 0.247 106 P C 1.074 178.381 177.300 0.012 0.000 1.269 106 P CA 1.070 64.180 63.100 0.017 0.000 0.786 106 P CB -0.085 31.629 31.700 0.023 0.000 1.186 107 E N -1.177 119.028 120.200 0.008 0.000 2.171 107 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 107 E C 1.782 178.387 176.600 0.007 0.000 0.997 107 E CA 1.230 57.634 56.400 0.006 0.000 0.810 107 E CB -0.269 29.434 29.700 0.004 0.000 0.738 107 E HN 0.396 nan 8.360 nan 0.000 0.467 108 G N 0.667 109.471 108.800 0.008 0.000 3.411 108 G HA2 0.358 4.318 3.960 -0.000 0.000 0.186 108 G HA3 0.358 4.318 3.960 -0.000 0.000 0.186 108 G C -0.152 174.755 174.900 0.011 0.000 1.766 108 G CA 0.043 45.148 45.100 0.008 0.000 0.971 108 G HN 0.228 nan 8.290 nan 0.000 0.590 109 A N 1.476 124.303 122.820 0.013 0.000 2.906 109 A HA 0.412 4.732 4.320 -0.000 0.000 0.289 109 A C 0.707 178.303 177.584 0.020 0.000 1.675 109 A CA -0.196 51.851 52.037 0.016 0.000 1.372 109 A CB -0.759 18.251 19.000 0.017 0.000 1.091 109 A HN 0.505 nan 8.150 nan 0.000 0.579 110 E N 2.082 122.293 120.200 0.018 0.000 2.392 110 E HA 0.259 4.609 4.350 -0.000 0.000 0.264 110 E C 0.394 177.008 176.600 0.024 0.000 1.024 110 E CA 0.314 56.727 56.400 0.021 0.000 0.903 110 E CB 0.434 30.143 29.700 0.016 0.000 0.963 110 E HN 1.425 nan 8.360 nan 0.000 0.432 111 A N 3.963 126.804 122.820 0.036 0.000 1.991 111 A HA -0.210 4.110 4.320 -0.000 0.000 0.257 111 A C 0.305 177.899 177.584 0.017 0.000 1.283 111 A CA 1.151 53.211 52.037 0.039 0.000 0.762 111 A CB -1.439 17.570 19.000 0.015 0.000 1.135 111 A HN 0.559 nan 8.150 nan 0.000 0.321 112 K N 0.938 121.356 120.400 0.030 0.000 2.219 112 K HA 0.470 4.790 4.320 -0.000 0.000 0.280 112 K C -2.078 174.532 176.600 0.016 0.000 1.104 112 K CA -1.658 54.643 56.287 0.025 0.000 0.925 112 K CB -0.404 32.119 32.500 0.039 0.000 1.261 112 K HN 0.306 nan 8.250 nan 0.000 0.445 113 P HA -0.223 nan 4.420 nan 0.000 0.295 113 P C -0.675 176.548 177.300 -0.130 0.000 1.862 113 P CA 0.839 63.795 63.100 -0.239 0.000 1.599 113 P CB 0.141 31.688 31.700 -0.255 0.000 0.431 114 W N -1.264 119.782 121.300 -0.423 0.000 3.217 114 W HA 0.588 5.247 4.660 -0.000 0.000 0.323 114 W C -2.237 173.999 176.519 -0.472 0.000 1.216 114 W CA -0.759 56.431 57.345 -0.259 0.000 1.194 114 W CB 0.691 30.077 29.460 -0.123 0.000 1.397 114 W HN 0.216 nan 8.180 nan 0.000 0.537 115 Y N 1.574 122.172 120.300 0.498 0.000 2.331 115 Y HA 0.323 4.873 4.550 0.000 0.000 0.326 115 Y C -0.711 175.429 175.900 0.401 0.000 1.020 115 Y CA -0.816 57.495 58.100 0.353 0.000 1.136 115 Y CB 2.290 40.836 38.460 0.143 0.000 1.157 115 Y HN 0.338 nan 8.280 nan 0.000 0.444 116 E N 5.531 126.129 120.200 0.663 0.000 2.267 116 E HA 0.388 4.738 4.350 -0.000 0.000 0.248 116 E C -2.894 174.001 176.600 0.492 0.000 0.899 116 E CA -2.366 54.328 56.400 0.491 0.000 0.764 116 E CB 1.774 31.714 29.700 0.399 0.000 1.227 116 E HN 0.128 nan 8.360 nan 0.000 0.421 117 P HA 0.468 nan 4.420 nan 0.000 0.296 117 P C -0.609 176.835 177.300 0.240 0.000 1.301 117 P CA -0.531 62.710 63.100 0.236 0.000 0.862 117 P CB 1.500 33.285 31.700 0.143 0.000 1.046 118 I N 2.487 123.196 120.570 0.231 0.000 2.689 118 I HA 0.460 4.630 4.170 -0.000 0.000 0.299 118 I C -0.763 175.537 176.117 0.304 0.000 1.059 118 I CA -1.079 60.379 61.300 0.263 0.000 1.055 118 I CB 2.163 40.353 38.000 0.318 0.000 1.243 118 I HN 0.306 nan 8.210 nan 0.000 0.425 119 Y N 5.269 125.673 120.300 0.174 0.000 2.536 119 Y HA 0.785 5.335 4.550 0.000 0.000 0.347 119 Y C -1.674 174.353 175.900 0.211 0.000 1.000 119 Y CA -1.223 56.985 58.100 0.180 0.000 1.051 119 Y CB 1.785 40.330 38.460 0.142 0.000 1.259 119 Y HN 0.384 nan 8.280 nan 0.000 0.468 120 L N 4.017 125.016 121.223 -0.373 0.000 2.464 120 L HA 0.819 5.159 4.340 -0.000 0.000 0.266 120 L C -0.564 175.926 176.870 -0.634 0.000 0.965 120 L CA -0.737 53.892 54.840 -0.351 0.000 0.833 120 L CB 2.404 44.364 42.059 -0.165 0.000 1.296 120 L HN 0.869 nan 8.230 nan 0.000 0.405 121 G N 1.072 109.630 108.800 -0.403 0.000 2.742 121 G HA2 0.726 4.686 3.960 -0.000 0.000 0.296 121 G HA3 0.726 4.686 3.960 -0.000 0.000 0.296 121 G C -1.223 173.550 174.900 -0.211 0.000 1.436 121 G CA -0.249 44.686 45.100 -0.276 0.000 0.928 121 G HN 0.852 nan 8.290 nan 0.000 0.520 122 G N -0.898 107.756 108.800 -0.243 0.000 2.341 122 G HA2 0.528 4.488 3.960 -0.000 0.000 0.300 122 G HA3 0.528 4.488 3.960 -0.000 0.000 0.300 122 G C -1.156 173.416 174.900 -0.547 0.000 1.706 122 G CA -0.414 44.421 45.100 -0.442 0.000 0.916 122 G HN 1.211 nan 8.290 nan 0.000 0.716 123 V N 2.282 121.959 119.914 -0.394 0.000 2.488 123 V HA 0.667 4.787 4.120 -0.000 0.000 0.277 123 V C -0.193 175.767 176.094 -0.222 0.000 1.046 123 V CA -0.001 62.181 62.300 -0.197 0.000 0.986 123 V CB 0.377 32.165 31.823 -0.057 0.000 0.989 123 V HN 0.525 nan 8.190 nan 0.000 0.475 124 F N 1.913 121.921 119.950 0.096 0.000 2.640 124 F HA 0.544 5.071 4.527 0.000 0.000 0.324 124 F C 0.114 175.957 175.800 0.072 0.000 1.077 124 F CA -1.528 56.513 58.000 0.069 0.000 0.965 124 F CB 1.865 40.894 39.000 0.049 0.000 1.351 124 F HN 0.361 nan 8.300 nan 0.000 0.487 125 Q N 1.936 121.910 119.800 0.291 0.000 2.377 125 Q HA 0.607 4.947 4.340 -0.000 0.000 0.249 125 Q C -1.765 174.272 176.000 0.062 0.000 1.005 125 Q CA 0.312 56.194 55.803 0.132 0.000 0.912 125 Q CB 0.283 29.076 28.738 0.091 0.000 1.223 125 Q HN 0.600 nan 8.270 nan 0.000 0.459 126 L N 2.241 123.474 121.223 0.018 0.000 2.260 126 L HA 0.703 5.043 4.340 -0.000 0.000 0.265 126 L C -0.160 176.665 176.870 -0.075 0.000 1.015 126 L CA -1.142 53.667 54.840 -0.050 0.000 0.826 126 L CB 1.849 43.830 42.059 -0.129 0.000 1.373 126 L HN 0.499 nan 8.230 nan 0.000 0.450 127 E N -0.480 119.668 120.200 -0.087 0.000 2.440 127 E HA 0.382 4.732 4.350 -0.000 0.000 0.263 127 E C -1.374 175.167 176.600 -0.098 0.000 0.938 127 E CA -0.985 55.369 56.400 -0.076 0.000 0.831 127 E CB 0.963 30.636 29.700 -0.045 0.000 1.456 127 E HN 0.138 nan 8.360 nan 0.000 0.427 128 K N 0.023 120.380 120.400 -0.072 0.000 2.416 128 K HA 0.374 4.694 4.320 -0.000 0.000 0.283 128 K C 0.670 177.239 176.600 -0.052 0.000 1.037 128 K CA 1.212 57.463 56.287 -0.060 0.000 0.995 128 K CB -0.069 32.405 32.500 -0.044 0.000 0.938 128 K HN 0.610 nan 8.250 nan 0.000 0.475 129 G N 3.238 112.012 108.800 -0.044 0.000 2.166 129 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 129 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 129 G C -0.257 174.628 174.900 -0.026 0.000 0.986 129 G CA 0.290 45.373 45.100 -0.028 0.000 0.683 129 G HN 0.719 nan 8.290 nan 0.000 0.527 130 D N 1.264 121.638 120.400 -0.043 0.000 2.342 130 D HA 0.196 4.836 4.640 -0.000 0.000 0.260 130 D C 1.245 177.539 176.300 -0.011 0.000 1.278 130 D CA -0.086 53.896 54.000 -0.031 0.000 0.910 130 D CB 0.231 41.000 40.800 -0.052 0.000 1.079 130 D HN 0.612 nan 8.370 nan 0.000 0.496 131 R N 3.273 123.781 120.500 0.012 0.000 2.202 131 R HA 0.339 4.679 4.340 -0.000 0.000 0.334 131 R C -0.560 175.770 176.300 0.050 0.000 1.036 131 R CA -0.796 55.328 56.100 0.039 0.000 0.878 131 R CB 0.918 31.242 30.300 0.039 0.000 1.067 131 R HN 0.150 nan 8.270 nan 0.000 0.457 132 L N 2.744 124.020 121.223 0.088 0.000 2.309 132 L HA 0.439 4.779 4.340 -0.000 0.000 0.282 132 L C 0.283 177.177 176.870 0.040 0.000 1.036 132 L CA -0.369 54.525 54.840 0.090 0.000 0.806 132 L CB 1.366 43.529 42.059 0.174 0.000 1.220 132 L HN 0.893 nan 8.230 nan 0.000 0.429 133 S N 0.756 116.390 115.700 -0.110 0.000 2.541 133 S HA 0.829 5.299 4.470 -0.000 0.000 0.280 133 S C -0.512 173.879 174.600 -0.348 0.000 1.112 133 S CA -0.826 57.239 58.200 -0.226 0.000 0.925 133 S CB 2.158 65.345 63.200 -0.022 0.000 1.067 133 S HN 0.730 nan 8.310 nan 0.000 0.479 134 A N 2.380 124.912 122.820 -0.480 0.000 2.294 134 A HA 0.583 4.903 4.320 -0.000 0.000 0.316 134 A C 0.079 177.764 177.584 0.169 0.000 1.359 134 A CA -0.583 51.308 52.037 -0.243 0.000 0.956 134 A CB -0.154 18.610 19.000 -0.395 0.000 1.155 134 A HN 0.832 nan 8.150 nan 0.000 0.544 135 E N 1.760 122.022 120.200 0.103 0.000 2.214 135 E HA 0.648 4.998 4.350 -0.000 0.000 0.274 135 E C -0.820 175.912 176.600 0.221 0.000 0.977 135 E CA -0.421 56.068 56.400 0.149 0.000 0.827 135 E CB 1.885 31.631 29.700 0.077 0.000 1.130 135 E HN 0.662 nan 8.360 nan 0.000 0.394 136 I N 1.637 122.330 120.570 0.204 0.000 2.689 136 I HA 0.176 4.346 4.170 -0.000 0.000 0.299 136 I C 1.084 177.305 176.117 0.173 0.000 1.059 136 I CA -0.841 60.605 61.300 0.243 0.000 1.055 136 I CB 1.640 39.802 38.000 0.269 0.000 1.243 136 I HN 0.548 nan 8.210 nan 0.000 0.425 137 N N 4.166 122.969 118.700 0.172 0.000 2.197 137 N HA -0.014 4.726 4.740 -0.000 0.000 0.184 137 N C 0.527 176.117 175.510 0.134 0.000 1.030 137 N CA 0.721 53.839 53.050 0.114 0.000 0.851 137 N CB 0.239 38.764 38.487 0.064 0.000 1.003 137 N HN 0.540 nan 8.380 nan 0.000 0.430 138 R N 1.557 122.170 120.500 0.187 0.000 2.335 138 R HA 0.299 4.639 4.340 -0.000 0.000 0.302 138 R C -1.720 174.789 176.300 0.349 0.000 1.147 138 R CA -1.576 54.671 56.100 0.245 0.000 1.111 138 R CB 1.808 32.244 30.300 0.227 0.000 1.122 138 R HN 0.261 nan 8.270 nan 0.000 0.557 139 P HA -0.161 nan 4.420 nan 0.000 0.220 139 P C -0.033 177.378 177.300 0.185 0.000 1.148 139 P CA 1.092 64.303 63.100 0.185 0.000 0.803 139 P CB 0.174 31.942 31.700 0.112 0.000 0.782 140 D N -1.638 118.885 120.400 0.205 0.000 2.490 140 D HA -0.109 4.531 4.640 -0.000 0.000 0.255 140 D C 0.097 176.374 176.300 -0.038 0.000 1.248 140 D CA 0.146 54.199 54.000 0.088 0.000 0.887 140 D CB -0.495 40.341 40.800 0.060 0.000 0.978 140 D HN 0.283 nan 8.370 nan 0.000 0.491 141 Y N -0.454 119.861 120.300 0.026 0.000 2.710 141 Y HA 0.202 4.752 4.550 -0.000 0.000 0.278 141 Y C 0.722 176.475 175.900 -0.245 0.000 1.014 141 Y CA -0.526 57.552 58.100 -0.037 0.000 1.227 141 Y CB 0.660 39.253 38.460 0.223 0.000 1.408 141 Y HN -0.095 nan 8.280 nan 0.000 0.580 142 L N 2.407 123.454 121.223 -0.293 0.000 2.477 142 L HA 0.048 4.388 4.340 -0.000 0.000 0.272 142 L C 0.279 176.492 176.870 -1.095 0.000 1.157 142 L CA 0.145 54.578 54.840 -0.679 0.000 0.889 142 L CB 0.564 42.270 42.059 -0.589 0.000 1.158 142 L HN 0.124 nan 8.230 nan 0.000 0.473 143 L N 3.635 124.460 121.223 -0.664 0.000 2.462 143 L HA 0.040 4.380 4.340 -0.000 0.000 0.272 143 L C 0.037 176.588 176.870 -0.531 0.000 1.166 143 L CA 0.140 54.699 54.840 -0.468 0.000 0.880 143 L CB 0.424 42.403 42.059 -0.133 0.000 1.142 143 L HN 0.553 nan 8.230 nan 0.000 0.473 144 F N 3.338 123.271 119.950 -0.029 0.000 2.639 144 F HA 0.265 4.792 4.527 -0.000 0.000 0.302 144 F C 1.192 176.984 175.800 -0.013 0.000 1.097 144 F CA -0.433 57.550 58.000 -0.029 0.000 1.294 144 F CB 0.085 39.062 39.000 -0.039 0.000 1.027 144 F HN 0.510 nan 8.300 nan 0.000 0.550 145 A N 0.786 123.667 122.820 0.102 0.000 3.293 145 A HA 0.567 4.887 4.320 -0.000 0.000 0.282 145 A C -0.008 177.601 177.584 0.043 0.000 1.394 145 A CA -0.259 51.817 52.037 0.064 0.000 1.118 145 A CB -0.859 18.162 19.000 0.036 0.000 1.133 145 A HN 0.277 nan 8.150 nan 0.000 0.627 146 E N -0.721 119.526 120.200 0.078 0.000 2.447 146 E HA 0.800 5.150 4.350 -0.000 0.000 0.258 146 E C 0.412 177.072 176.600 0.099 0.000 0.916 146 E CA -0.122 56.326 56.400 0.081 0.000 0.846 146 E CB 0.597 30.356 29.700 0.099 0.000 1.517 146 E HN 0.369 nan 8.360 nan 0.000 0.418 147 S N -2.006 113.767 115.700 0.122 0.000 6.155 147 S HA 0.236 4.706 4.470 -0.000 0.000 0.106 147 S C 1.668 176.409 174.600 0.234 0.000 1.181 147 S CA -0.049 58.238 58.200 0.145 0.000 1.352 147 S CB -0.844 62.412 63.200 0.093 0.000 2.017 147 S HN 0.711 nan 8.310 nan 0.000 0.611 148 G N 1.276 110.212 108.800 0.226 0.000 2.848 148 G HA2 0.152 4.112 3.960 -0.000 0.000 0.208 148 G HA3 0.152 4.112 3.960 -0.000 0.000 0.208 148 G C 1.132 176.249 174.900 0.361 0.000 1.152 148 G CA 0.499 45.823 45.100 0.374 0.000 0.789 148 G HN 0.475 nan 8.290 nan 0.000 0.531 149 Q N -0.464 119.448 119.800 0.186 0.000 2.224 149 Q HA 0.085 4.425 4.340 -0.000 0.000 0.203 149 Q C 0.806 176.810 176.000 0.005 0.000 0.970 149 Q CA 0.846 56.687 55.803 0.063 0.000 0.865 149 Q CB 0.248 28.985 28.738 -0.002 0.000 0.922 149 Q HN 0.460 nan 8.270 nan 0.000 0.445 150 V N -1.551 118.426 119.914 0.107 0.000 2.577 150 V HA 0.633 4.753 4.120 -0.000 0.000 0.294 150 V C -1.200 175.118 176.094 0.374 0.000 1.052 150 V CA -1.336 61.029 62.300 0.109 0.000 0.891 150 V CB 0.386 32.248 31.823 0.066 0.000 1.017 150 V HN 0.219 nan 8.190 nan 0.000 0.436 151 Y N 2.957 123.497 120.300 0.400 0.000 2.655 151 Y HA 0.939 5.489 4.550 -0.000 0.000 0.336 151 Y C -1.616 174.329 175.900 0.075 0.000 1.154 151 Y CA -2.416 55.857 58.100 0.289 0.000 1.055 151 Y CB 2.013 40.568 38.460 0.159 0.000 1.295 151 Y HN 0.736 nan 8.280 nan 0.000 0.465 152 F N 0.937 120.734 119.950 -0.255 0.000 2.630 152 F HA 0.824 5.351 4.527 -0.000 0.000 0.325 152 F C -0.984 174.398 175.800 -0.698 0.000 1.184 152 F CA -0.902 56.703 58.000 -0.659 0.000 1.011 152 F CB 1.726 39.942 39.000 -1.307 0.000 1.268 152 F HN 1.005 nan 8.300 nan 0.000 0.480 153 G N 5.666 113.570 108.800 -1.493 0.000 2.690 153 G HA2 0.706 4.666 3.960 -0.000 0.000 0.293 153 G HA3 0.706 4.666 3.960 -0.000 0.000 0.293 153 G C -1.863 172.372 174.900 -1.109 0.000 1.399 153 G CA -0.905 43.344 45.100 -1.418 0.000 0.890 153 G HN 0.945 nan 8.290 nan 0.000 0.485 154 I N -1.226 119.001 120.570 -0.572 0.000 2.686 154 I HA 0.833 5.003 4.170 -0.000 0.000 0.295 154 I C -1.595 174.454 176.117 -0.113 0.000 1.114 154 I CA -1.306 59.879 61.300 -0.191 0.000 1.038 154 I CB 2.393 40.367 38.000 -0.043 0.000 1.238 154 I HN 0.471 nan 8.210 nan 0.000 0.420 155 I N 4.109 124.603 120.570 -0.127 0.000 2.619 155 I HA 0.784 4.954 4.170 -0.000 0.000 0.292 155 I C -0.372 175.376 176.117 -0.615 0.000 1.100 155 I CA -0.551 60.583 61.300 -0.277 0.000 1.043 155 I CB 1.995 39.954 38.000 -0.069 0.000 1.239 155 I HN 0.835 nan 8.210 nan 0.000 0.420 156 A N 7.206 129.538 122.820 -0.814 0.000 2.450 156 A HA 0.683 5.003 4.320 -0.000 0.000 0.255 156 A C -0.953 176.446 177.584 -0.310 0.000 1.096 156 A CA 0.130 51.655 52.037 -0.853 0.000 0.778 156 A CB -0.166 18.511 19.000 -0.539 0.000 1.031 156 A HN 0.671 nan 8.150 nan 0.000 0.494 157 L N 0.000 121.127 121.223 -0.160 0.000 2.949 157 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 157 L CA 0.000 54.819 54.840 -0.036 0.000 0.813 157 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502