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_A 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 0.000 174.709 174.700 0.014 0.000 1.109 7 T CA 0.000 62.111 62.100 0.019 0.000 1.349 7 T CB 0.000 68.884 68.868 0.027 0.000 0.612 8 P HA 0.697 nan 4.420 nan 0.000 0.290 8 P C 0.364 177.670 177.300 0.011 0.000 1.275 8 P CA 0.376 63.481 63.100 0.008 0.000 0.841 8 P CB 1.196 32.899 31.700 0.004 0.000 1.042 9 S N 1.622 117.327 115.700 0.008 0.000 2.848 9 S HA -0.230 4.240 4.470 0.000 0.000 0.633 9 S C 0.202 174.811 174.600 0.015 0.000 3.136 9 S CA 1.166 59.371 58.200 0.008 0.000 3.383 9 S CB -1.544 61.658 63.200 0.003 0.000 0.331 9 S HN 0.651 nan 8.310 nan 0.000 1.769 10 D N 1.127 121.535 120.400 0.014 0.000 2.491 10 D HA 0.227 4.867 4.640 0.000 0.000 0.228 10 D C -0.284 176.031 176.300 0.025 0.000 1.183 10 D CA -0.106 53.907 54.000 0.021 0.000 0.827 10 D CB 0.052 40.863 40.800 0.018 0.000 0.989 10 D HN 0.387 nan 8.370 nan 0.000 0.494 11 K N 2.251 122.664 120.400 0.023 0.000 2.284 11 K HA 0.230 4.550 4.320 0.000 0.000 0.287 11 K C -2.544 174.091 176.600 0.059 0.000 1.081 11 K CA -1.673 54.628 56.287 0.023 0.000 0.910 11 K CB 1.073 33.577 32.500 0.007 0.000 1.088 11 K HN -0.175 nan 8.250 nan 0.000 0.478 12 P HA -0.081 nan 4.420 nan 0.000 0.257 12 P C -0.527 176.871 177.300 0.163 0.000 1.227 12 P CA -0.117 63.079 63.100 0.160 0.000 0.981 12 P CB 0.150 32.026 31.700 0.294 0.000 1.044 13 V N 1.042 121.030 119.914 0.124 0.000 2.667 13 V HA 0.970 5.090 4.120 0.000 0.000 0.308 13 V C -0.412 175.756 176.094 0.123 0.000 1.048 13 V CA -1.427 60.947 62.300 0.125 0.000 0.928 13 V CB 1.878 33.766 31.823 0.108 0.000 1.004 13 V HN 0.454 nan 8.190 nan 0.000 0.444 14 A N 2.515 125.412 122.820 0.129 0.000 2.538 14 A HA 0.582 4.902 4.320 0.000 0.000 0.293 14 A C -1.238 176.427 177.584 0.135 0.000 1.065 14 A CA -0.378 51.737 52.037 0.130 0.000 0.936 14 A CB 0.228 19.299 19.000 0.118 0.000 1.481 14 A HN 1.345 nan 8.150 nan 0.000 0.394 15 H N 1.464 120.601 119.070 0.111 0.000 2.595 15 H HA 0.616 5.172 4.556 0.000 0.000 0.313 15 H C -0.325 175.114 175.328 0.186 0.000 1.023 15 H CA -0.018 56.117 56.048 0.146 0.000 1.218 15 H CB 1.299 31.163 29.762 0.170 0.000 1.403 15 H HN 0.966 nan 8.280 nan 0.000 0.477 16 V N 3.786 123.741 119.914 0.069 0.000 2.769 16 V HA 0.766 4.886 4.120 0.000 0.000 0.312 16 V C -0.387 175.874 176.094 0.278 0.000 1.061 16 V CA -0.575 61.850 62.300 0.208 0.000 0.931 16 V CB 1.345 33.300 31.823 0.219 0.000 1.010 16 V HN 0.581 nan 8.190 nan 0.000 0.433 17 V N 1.407 121.525 119.914 0.340 0.000 3.267 17 V HA 1.030 5.150 4.120 0.000 0.000 0.317 17 V C 0.468 176.766 176.094 0.340 0.000 1.131 17 V CA -0.284 62.226 62.300 0.350 0.000 1.031 17 V CB 1.496 33.487 31.823 0.280 0.000 1.159 17 V HN 1.925 nan 8.190 nan 0.000 0.454 18 A N 1.558 124.508 122.820 0.218 0.000 2.309 18 A HA 0.568 4.888 4.320 0.000 0.000 0.298 18 A C 0.060 177.672 177.584 0.046 0.000 1.165 18 A CA -0.456 51.605 52.037 0.041 0.000 0.821 18 A CB 0.067 19.082 19.000 0.025 0.000 1.102 18 A HN 0.984 nan 8.150 nan 0.000 0.500 19 N N 3.099 121.748 118.700 -0.085 0.000 2.402 19 N HA 0.229 4.969 4.740 0.000 0.000 0.259 19 N C -1.825 173.424 175.510 -0.435 0.000 1.167 19 N CA -2.070 50.868 53.050 -0.186 0.000 0.949 19 N CB 0.832 39.235 38.487 -0.140 0.000 1.212 19 N HN 0.222 nan 8.380 nan 0.000 0.493 20 P HA -0.174 nan 4.420 nan 0.000 0.216 20 P C 0.081 176.946 177.300 -0.724 0.000 1.150 20 P CA 1.150 63.345 63.100 -1.507 0.000 0.843 20 P CB 0.200 31.261 31.700 -1.065 0.000 0.787 21 Q N -0.215 119.350 119.800 -0.391 0.000 3.207 21 Q HA 0.435 4.775 4.340 0.000 0.000 0.335 21 Q C -0.589 175.316 176.000 -0.159 0.000 1.374 21 Q CA -0.363 55.309 55.803 -0.219 0.000 1.023 21 Q CB -0.570 28.076 28.738 -0.153 0.000 1.576 21 Q HN 0.008 nan 8.270 nan 0.000 0.515 22 A N 2.665 125.396 122.820 -0.148 0.000 3.339 22 A HA 0.092 4.412 4.320 0.000 0.000 0.219 22 A C -0.328 177.226 177.584 -0.051 0.000 0.974 22 A CA -0.514 51.466 52.037 -0.095 0.000 1.050 22 A CB 0.238 19.171 19.000 -0.112 0.000 1.271 22 A HN 0.658 nan 8.150 nan 0.000 0.565 23 E N 0.842 121.019 120.200 -0.038 0.000 3.311 23 E HA 0.093 4.443 4.350 0.000 0.000 0.264 23 E C 1.211 177.804 176.600 -0.011 0.000 0.875 23 E CA 1.312 57.707 56.400 -0.008 0.000 0.969 23 E CB 0.092 29.782 29.700 -0.016 0.000 0.910 23 E HN 1.652 nan 8.360 nan 0.000 0.548 24 G N 3.944 112.746 108.800 0.003 0.000 2.395 24 G HA2 -0.337 3.623 3.960 0.000 0.000 0.300 24 G HA3 -0.337 3.623 3.960 0.000 0.000 0.300 24 G C -0.140 174.744 174.900 -0.028 0.000 0.998 24 G CA 1.080 46.171 45.100 -0.016 0.000 1.046 24 G HN 0.663 nan 8.290 nan 0.000 0.513 25 Q N -0.969 118.810 119.800 -0.035 0.000 2.443 25 Q HA 0.447 4.787 4.340 0.000 0.000 0.258 25 Q C -1.227 174.694 176.000 -0.132 0.000 0.967 25 Q CA -1.132 54.627 55.803 -0.074 0.000 0.951 25 Q CB 0.898 29.594 28.738 -0.071 0.000 1.459 25 Q HN 0.313 nan 8.270 nan 0.000 0.415 26 L N 4.311 125.400 121.223 -0.223 0.000 2.356 26 L HA 0.359 4.699 4.340 0.000 0.000 0.282 26 L C -0.851 175.610 176.870 -0.682 0.000 1.132 26 L CA 0.479 55.033 54.840 -0.476 0.000 0.923 26 L CB 0.606 42.325 42.059 -0.567 0.000 1.278 26 L HN 0.769 nan 8.230 nan 0.000 0.436 27 Q N 3.820 123.327 119.800 -0.490 0.000 2.296 27 Q HA 0.130 4.470 4.340 0.000 0.000 0.257 27 Q C -1.258 174.505 176.000 -0.395 0.000 0.942 27 Q CA -0.207 55.383 55.803 -0.354 0.000 0.939 27 Q CB 0.900 29.534 28.738 -0.173 0.000 1.198 27 Q HN 0.492 nan 8.270 nan 0.000 0.429 28 W N 3.923 125.205 121.300 -0.031 0.000 2.335 28 W HA 0.298 4.958 4.660 -0.000 0.000 0.306 28 W C -0.151 176.360 176.519 -0.013 0.000 1.216 28 W CA -0.513 56.816 57.345 -0.027 0.000 1.237 28 W CB 0.625 30.030 29.460 -0.092 0.000 1.243 28 W HN 0.221 nan 8.180 nan 0.000 0.493 29 L N 3.878 125.234 121.223 0.222 0.000 2.354 29 L HA 0.399 4.739 4.340 0.000 0.000 0.269 29 L C 0.221 177.188 176.870 0.162 0.000 1.005 29 L CA -0.945 53.980 54.840 0.141 0.000 0.819 29 L CB 1.620 43.720 42.059 0.069 0.000 1.311 29 L HN 0.667 nan 8.230 nan 0.000 0.423 30 N N 2.027 120.801 118.700 0.123 0.000 2.752 30 N HA 0.362 5.102 4.740 0.000 0.000 0.316 30 N C 0.303 175.871 175.510 0.097 0.000 1.343 30 N CA -0.694 52.429 53.050 0.121 0.000 0.875 30 N CB 0.119 38.667 38.487 0.101 0.000 1.120 30 N HN 0.473 nan 8.380 nan 0.000 0.562 31 R N -0.947 119.603 120.500 0.084 0.000 3.701 31 R HA -0.251 4.089 4.340 0.000 0.000 0.276 31 R C -0.996 175.343 176.300 0.065 0.000 1.150 31 R CA 0.918 57.057 56.100 0.065 0.000 0.763 31 R CB -2.135 28.193 30.300 0.046 0.000 1.147 31 R HN 0.617 nan 8.270 nan 0.000 0.489 32 R N -0.969 119.584 120.500 0.088 0.000 2.843 32 R HA 0.571 4.911 4.340 0.000 0.000 0.232 32 R C 1.606 177.961 176.300 0.091 0.000 1.305 32 R CA -0.077 56.078 56.100 0.091 0.000 1.096 32 R CB 0.224 30.595 30.300 0.118 0.000 1.455 32 R HN 0.115 nan 8.270 nan 0.000 0.520 33 A N 0.858 123.731 122.820 0.089 0.000 2.038 33 A HA -0.240 4.080 4.320 0.000 0.000 0.224 33 A C 1.101 178.723 177.584 0.063 0.000 1.190 33 A CA 2.318 54.400 52.037 0.074 0.000 0.668 33 A CB -0.326 18.726 19.000 0.087 0.000 0.820 33 A HN 0.691 nan 8.150 nan 0.000 0.474 34 N N -2.210 116.540 118.700 0.084 0.000 2.550 34 N HA 0.225 4.965 4.740 0.000 0.000 0.277 34 N C -0.591 174.976 175.510 0.094 0.000 1.595 34 N CA 0.542 53.615 53.050 0.040 0.000 0.888 34 N CB 0.304 38.766 38.487 -0.042 0.000 1.424 34 N HN 0.377 nan 8.380 nan 0.000 0.501 35 A N 1.541 124.440 122.820 0.132 0.000 2.444 35 A HA 0.432 4.752 4.320 0.000 0.000 0.273 35 A C 0.083 177.745 177.584 0.130 0.000 1.136 35 A CA 0.184 52.322 52.037 0.167 0.000 0.799 35 A CB -0.023 19.064 19.000 0.144 0.000 1.081 35 A HN 0.370 nan 8.150 nan 0.000 0.509 36 L N 3.985 125.303 121.223 0.158 0.000 2.287 36 L HA 0.387 4.727 4.340 0.000 0.000 0.287 36 L C -0.729 176.210 176.870 0.116 0.000 1.022 36 L CA -0.580 54.334 54.840 0.123 0.000 0.814 36 L CB 1.241 43.380 42.059 0.132 0.000 1.217 36 L HN 0.450 nan 8.230 nan 0.000 0.420 37 L N 3.791 125.067 121.223 0.088 0.000 2.401 37 L HA 0.552 4.892 4.340 0.000 0.000 0.263 37 L C 0.465 177.374 176.870 0.065 0.000 1.004 37 L CA 0.024 54.910 54.840 0.076 0.000 0.881 37 L CB 0.953 43.051 42.059 0.066 0.000 1.219 37 L HN 0.701 nan 8.230 nan 0.000 0.441 38 A N 3.440 126.303 122.820 0.071 0.000 2.301 38 A HA 0.445 4.765 4.320 0.000 0.000 0.287 38 A C 0.376 177.995 177.584 0.059 0.000 1.274 38 A CA -0.540 51.536 52.037 0.065 0.000 0.865 38 A CB 0.090 19.136 19.000 0.077 0.000 1.324 38 A HN 0.725 nan 8.150 nan 0.000 0.508 39 N N 0.406 119.139 118.700 0.056 0.000 2.380 39 N HA 0.366 5.106 4.740 0.000 0.000 0.292 39 N C 0.737 176.282 175.510 0.058 0.000 1.302 39 N CA 1.172 54.252 53.050 0.050 0.000 1.007 39 N CB 0.089 38.604 38.487 0.046 0.000 1.408 39 N HN 1.191 nan 8.380 nan 0.000 0.487 40 G N 0.141 108.969 108.800 0.047 0.000 2.175 40 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 40 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 40 G C 0.088 175.011 174.900 0.038 0.000 0.982 40 G CA -0.299 44.826 45.100 0.042 0.000 0.641 40 G HN 0.448 nan 8.290 nan 0.000 0.527 41 V N 1.066 121.009 119.914 0.048 0.000 2.479 41 V HA 0.506 4.626 4.120 0.000 0.000 0.281 41 V C 0.386 176.497 176.094 0.028 0.000 1.031 41 V CA 0.404 62.730 62.300 0.044 0.000 1.038 41 V CB 1.491 33.354 31.823 0.066 0.000 0.981 41 V HN 0.406 nan 8.190 nan 0.000 0.478 42 E N 5.016 125.222 120.200 0.010 0.000 2.185 42 E HA 0.372 4.722 4.350 0.000 0.000 0.261 42 E C -1.189 175.406 176.600 -0.009 0.000 0.879 42 E CA -0.573 55.828 56.400 0.002 0.000 0.756 42 E CB 1.382 31.078 29.700 -0.007 0.000 1.152 42 E HN 0.440 nan 8.360 nan 0.000 0.416 43 L N 6.292 127.516 121.223 0.002 0.000 2.270 43 L HA 0.415 4.755 4.340 0.000 0.000 0.286 43 L C 0.149 177.018 176.870 -0.002 0.000 1.059 43 L CA 0.178 55.018 54.840 -0.001 0.000 0.839 43 L CB -0.011 42.063 42.059 0.025 0.000 1.221 43 L HN 0.652 nan 8.230 nan 0.000 0.431 44 R N 2.442 122.932 120.500 -0.017 0.000 1.961 44 R HA 0.264 4.604 4.340 0.000 0.000 0.114 44 R C -0.411 175.885 176.300 -0.006 0.000 1.571 44 R CA -0.534 55.557 56.100 -0.014 0.000 1.654 44 R CB 0.185 30.470 30.300 -0.025 0.000 1.262 44 R HN 0.480 nan 8.270 nan 0.000 0.547 45 D N 2.045 122.440 120.400 -0.010 0.000 2.713 45 D HA 0.137 4.777 4.640 0.000 0.000 0.229 45 D C 0.068 176.379 176.300 0.018 0.000 1.136 45 D CA 0.042 54.043 54.000 0.001 0.000 1.010 45 D CB 0.004 40.801 40.800 -0.005 0.000 1.084 45 D HN 0.282 nan 8.370 nan 0.000 0.495 46 N N 0.400 119.131 118.700 0.052 0.000 1.710 46 N HA -0.209 4.531 4.740 0.000 0.000 0.213 46 N C 0.375 175.877 175.510 -0.013 0.000 1.023 46 N CA 1.583 54.737 53.050 0.174 0.000 4.075 46 N CB -0.819 37.813 38.487 0.242 0.000 0.686 46 N HN 0.596 nan 8.380 nan 0.000 0.276 47 Q N 1.957 121.700 119.800 -0.096 0.000 2.373 47 Q HA 0.378 4.718 4.340 0.000 0.000 0.255 47 Q C -0.276 175.584 176.000 -0.233 0.000 0.980 47 Q CA -0.019 55.643 55.803 -0.235 0.000 0.882 47 Q CB 0.989 29.644 28.738 -0.138 0.000 1.249 47 Q HN 0.262 nan 8.270 nan 0.000 0.438 48 L N 2.972 124.014 121.223 -0.302 0.000 2.289 48 L HA 0.347 4.687 4.340 0.000 0.000 0.285 48 L C -0.404 176.401 176.870 -0.109 0.000 1.049 48 L CA -0.652 54.083 54.840 -0.174 0.000 0.804 48 L CB 1.679 43.675 42.059 -0.105 0.000 1.195 48 L HN 0.605 nan 8.230 nan 0.000 0.428 49 V N 4.688 124.552 119.914 -0.083 0.000 2.432 49 V HA 0.252 4.372 4.120 0.000 0.000 0.275 49 V C 0.463 176.499 176.094 -0.097 0.000 1.043 49 V CA -0.760 61.493 62.300 -0.079 0.000 0.925 49 V CB 1.694 33.485 31.823 -0.053 0.000 0.985 49 V HN 0.421 nan 8.190 nan 0.000 0.466 50 V N 8.384 128.210 119.914 -0.145 0.000 2.530 50 V HA 0.158 4.278 4.120 0.000 0.000 0.282 50 V C -1.187 174.850 176.094 -0.095 0.000 1.048 50 V CA -0.747 61.414 62.300 -0.231 0.000 0.997 50 V CB 1.380 32.974 31.823 -0.381 0.000 0.987 50 V HN 0.794 nan 8.190 nan 0.000 0.477 51 P HA -0.041 nan 4.420 nan 0.000 0.211 51 P C 1.264 178.617 177.300 0.087 0.000 1.191 51 P CA 1.286 64.419 63.100 0.056 0.000 0.909 51 P CB 0.160 31.926 31.700 0.110 0.000 0.770 52 S N -1.763 114.046 115.700 0.182 0.000 2.970 52 S HA 0.288 4.758 4.470 0.000 0.000 0.165 52 S C 0.274 174.988 174.600 0.190 0.000 0.813 52 S CA -0.150 58.145 58.200 0.158 0.000 1.195 52 S CB -0.159 63.122 63.200 0.135 0.000 0.633 52 S HN 0.190 nan 8.310 nan 0.000 0.543 53 E N -1.483 118.877 120.200 0.266 0.000 2.398 53 E HA 0.446 4.796 4.350 0.000 0.000 0.280 53 E C -0.294 176.440 176.600 0.224 0.000 1.122 53 E CA -0.041 56.525 56.400 0.276 0.000 0.873 53 E CB 0.754 30.531 29.700 0.127 0.000 1.294 53 E HN 1.132 nan 8.360 nan 0.000 0.435 54 G N 0.997 109.936 108.800 0.231 0.000 2.578 54 G HA2 -0.188 3.772 3.960 0.000 0.000 0.232 54 G HA3 -0.188 3.772 3.960 0.000 0.000 0.232 54 G C -1.088 173.870 174.900 0.098 0.000 1.176 54 G CA -0.311 44.852 45.100 0.105 0.000 0.968 54 G HN 0.482 nan 8.290 nan 0.000 0.583 55 L N 1.580 122.745 121.223 -0.097 0.000 2.530 55 L HA 0.554 4.894 4.340 0.000 0.000 0.273 55 L C -0.386 176.278 176.870 -0.343 0.000 1.141 55 L CA 0.684 55.445 54.840 -0.132 0.000 0.905 55 L CB -0.624 41.356 42.059 -0.131 0.000 1.202 55 L HN 0.428 nan 8.230 nan 0.000 0.473 56 Y N 3.320 123.643 120.300 0.038 0.000 2.457 56 Y HA 0.537 5.087 4.550 -0.000 0.000 0.343 56 Y C -0.329 175.599 175.900 0.046 0.000 0.994 56 Y CA -0.705 57.422 58.100 0.045 0.000 1.031 56 Y CB 1.984 40.479 38.460 0.058 0.000 1.246 56 Y HN 0.332 nan 8.280 nan 0.000 0.449 57 L N 5.048 126.382 121.223 0.186 0.000 2.280 57 L HA 0.581 4.921 4.340 0.000 0.000 0.287 57 L C -1.478 175.464 176.870 0.119 0.000 1.023 57 L CA -0.828 54.095 54.840 0.139 0.000 0.819 57 L CB 0.564 42.692 42.059 0.116 0.000 1.212 57 L HN 0.592 nan 8.230 nan 0.000 0.420 58 I N 6.177 126.797 120.570 0.083 0.000 2.330 58 I HA 0.326 4.496 4.170 0.000 0.000 0.289 58 I C -0.680 175.398 176.117 -0.066 0.000 1.001 58 I CA -0.189 61.040 61.300 -0.117 0.000 1.193 58 I CB 1.087 39.069 38.000 -0.030 0.000 1.345 58 I HN 0.346 nan 8.210 nan 0.000 0.461 59 Y N 3.750 123.899 120.300 -0.252 0.000 2.512 59 Y HA 0.885 5.435 4.550 -0.000 0.000 0.348 59 Y C -0.515 175.263 175.900 -0.203 0.000 0.990 59 Y CA -1.330 56.650 58.100 -0.199 0.000 1.033 59 Y CB 1.984 40.446 38.460 0.003 0.000 1.259 59 Y HN 0.430 nan 8.280 nan 0.000 0.461 60 S N 2.375 118.081 115.700 0.010 0.000 2.548 60 S HA 0.325 4.795 4.470 0.000 0.000 0.278 60 S C -2.026 172.676 174.600 0.170 0.000 1.150 60 S CA -0.657 57.634 58.200 0.151 0.000 0.907 60 S CB 1.639 64.938 63.200 0.164 0.000 1.108 60 S HN 0.997 nan 8.310 nan 0.000 0.459 61 Q N 2.473 122.404 119.800 0.217 0.000 2.306 61 Q HA 0.787 5.127 4.340 0.000 0.000 0.265 61 Q C -1.344 174.543 176.000 -0.188 0.000 1.022 61 Q CA -0.887 54.974 55.803 0.097 0.000 0.853 61 Q CB 1.867 30.661 28.738 0.092 0.000 1.327 61 Q HN 0.843 nan 8.270 nan 0.000 0.449 62 V N 1.722 121.495 119.914 -0.236 0.000 2.509 62 V HA 0.397 4.517 4.120 0.000 0.000 0.289 62 V C -0.678 175.257 176.094 -0.264 0.000 1.026 62 V CA -0.812 61.261 62.300 -0.378 0.000 0.872 62 V CB 1.130 32.556 31.823 -0.662 0.000 1.017 62 V HN 0.788 nan 8.190 nan 0.000 0.436 63 L N 5.111 126.194 121.223 -0.232 0.000 2.395 63 L HA 0.385 4.725 4.340 0.000 0.000 0.268 63 L C -0.487 176.328 176.870 -0.093 0.000 1.223 63 L CA 0.178 54.968 54.840 -0.083 0.000 1.093 63 L CB -0.301 41.731 42.059 -0.045 0.000 1.349 63 L HN 0.589 nan 8.230 nan 0.000 0.427 64 F N 2.876 122.866 119.950 0.066 0.000 2.468 64 F HA 0.173 4.700 4.527 0.000 0.000 0.356 64 F C 0.880 176.733 175.800 0.088 0.000 1.167 64 F CA 0.017 58.085 58.000 0.114 0.000 1.135 64 F CB 0.247 39.377 39.000 0.216 0.000 1.197 64 F HN 0.361 nan 8.300 nan 0.000 0.569 65 K N 2.382 122.771 120.400 -0.019 0.000 2.095 65 K HA 0.836 5.156 4.320 0.000 0.000 0.252 65 K C -0.271 175.697 176.600 -1.052 0.000 0.977 65 K CA -0.670 55.298 56.287 -0.532 0.000 0.900 65 K CB 1.592 33.730 32.500 -0.603 0.000 1.060 65 K HN 0.719 nan 8.250 nan 0.000 0.449 66 G N 1.510 109.319 108.800 -1.651 0.000 2.766 66 G HA2 0.103 4.063 3.960 0.000 0.000 0.297 66 G HA3 0.103 4.063 3.960 0.000 0.000 0.297 66 G C -0.868 173.231 174.900 -1.335 0.000 1.431 66 G CA -0.438 43.356 45.100 -2.177 0.000 1.042 66 G HN 0.630 nan 8.290 nan 0.000 0.542 67 Q N 0.530 119.862 119.800 -0.779 0.000 2.246 67 Q HA 0.416 4.756 4.340 0.000 0.000 0.202 67 Q C 0.556 176.398 176.000 -0.262 0.000 0.883 67 Q CA 0.535 56.089 55.803 -0.416 0.000 0.952 67 Q CB 0.299 28.895 28.738 -0.236 0.000 1.078 67 Q HN 1.095 nan 8.270 nan 0.000 0.493 68 G N -0.408 108.214 108.800 -0.296 0.000 2.358 68 G HA2 0.075 4.035 3.960 0.000 0.000 0.301 68 G HA3 0.075 4.035 3.960 0.000 0.000 0.301 68 G C -1.988 173.023 174.900 0.185 0.000 1.539 68 G CA -0.660 44.424 45.100 -0.025 0.000 0.893 68 G HN 0.077 nan 8.290 nan 0.000 0.636 69 c N 3.483 122.246 118.600 0.272 0.000 2.281 69 c HA 0.871 5.441 4.570 0.000 0.000 0.325 69 c C -0.858 173.333 174.090 0.169 0.000 1.282 69 c CA -1.344 55.173 56.329 0.314 0.000 1.640 69 c CB 0.878 43.498 42.510 0.183 0.000 2.288 69 c HN 0.729 nan 8.230 nan 0.000 0.507 70 P HA 0.264 nan 4.420 nan 0.000 0.310 70 P C -0.299 177.049 177.300 0.081 0.000 1.399 70 P CA 0.196 63.376 63.100 0.133 0.000 0.849 70 P CB 0.350 32.163 31.700 0.188 0.000 2.098 71 S N -2.084 113.660 115.700 0.073 0.000 2.621 71 S HA 0.446 4.916 4.470 0.000 0.000 0.302 71 S C 0.144 174.764 174.600 0.034 0.000 1.093 71 S CA -0.065 58.162 58.200 0.046 0.000 1.017 71 S CB 0.922 64.148 63.200 0.043 0.000 1.077 71 S HN 0.759 nan 8.310 nan 0.000 0.517 72 T N 0.977 115.549 114.554 0.031 0.000 1.267 72 T HA -0.352 3.998 4.350 0.000 0.000 0.760 72 T C -0.210 174.530 174.700 0.067 0.000 0.998 72 T CA 1.411 63.537 62.100 0.043 0.000 3.981 72 T CB -1.246 67.650 68.868 0.046 0.000 2.261 72 T HN 0.841 nan 8.240 nan 0.000 0.400 73 H N 1.276 120.317 119.070 -0.049 0.000 2.846 73 H HA 0.480 5.036 4.556 0.000 0.000 0.278 73 H C 1.563 176.843 175.328 -0.079 0.000 1.117 73 H CA 0.173 56.179 56.048 -0.071 0.000 1.406 73 H CB 0.119 29.846 29.762 -0.057 0.000 1.445 73 H HN 0.571 nan 8.280 nan 0.000 0.469 74 V N 3.353 123.087 119.914 -0.300 0.000 2.222 74 V HA -0.306 3.814 4.120 0.000 0.000 0.252 74 V C 1.515 177.412 176.094 -0.328 0.000 1.060 74 V CA 1.285 63.398 62.300 -0.313 0.000 1.027 74 V CB -1.303 30.250 31.823 -0.450 0.000 0.644 74 V HN 0.780 nan 8.190 nan 0.000 0.448 75 L N 0.046 120.980 121.223 -0.482 0.000 3.632 75 L HA -0.125 4.215 4.340 0.000 0.000 0.510 75 L C -0.223 176.476 176.870 -0.286 0.000 1.299 75 L CA 0.218 54.841 54.840 -0.361 0.000 0.829 75 L CB -1.014 40.889 42.059 -0.261 0.000 1.559 75 L HN 0.417 nan 8.230 nan 0.000 0.857 76 L N 1.226 122.206 121.223 -0.406 0.000 2.342 76 L HA 0.403 4.743 4.340 0.000 0.000 0.285 76 L C 1.218 177.826 176.870 -0.437 0.000 1.095 76 L CA 0.721 55.174 54.840 -0.645 0.000 0.843 76 L CB 0.058 41.341 42.059 -1.293 0.000 1.201 76 L HN 0.609 nan 8.230 nan 0.000 0.445 77 T N 0.164 114.629 114.554 -0.149 0.000 2.944 77 T HA 0.492 4.842 4.350 0.000 0.000 0.284 77 T C -0.369 174.538 174.700 0.346 0.000 1.010 77 T CA -0.585 61.557 62.100 0.072 0.000 1.025 77 T CB 2.110 71.009 68.868 0.053 0.000 1.079 77 T HN 0.683 nan 8.240 nan 0.000 0.516 78 H N 0.711 119.911 119.070 0.216 0.000 3.108 78 H HA 0.384 4.940 4.556 0.000 0.000 0.329 78 H C -1.527 173.890 175.328 0.149 0.000 0.978 78 H CA -0.578 55.618 56.048 0.248 0.000 1.413 78 H CB 1.461 31.405 29.762 0.303 0.000 1.670 78 H HN 0.764 nan 8.280 nan 0.000 0.512 79 T N 6.697 121.177 114.554 -0.124 0.000 2.863 79 T HA 0.456 4.806 4.350 0.000 0.000 0.285 79 T C 0.076 174.670 174.700 -0.177 0.000 1.009 79 T CA -0.602 61.397 62.100 -0.169 0.000 0.989 79 T CB 1.418 70.268 68.868 -0.031 0.000 1.004 79 T HN 0.454 nan 8.240 nan 0.000 0.455 80 I N 3.022 123.484 120.570 -0.180 0.000 2.439 80 I HA 0.470 4.640 4.170 0.000 0.000 0.285 80 I C -0.035 176.000 176.117 -0.136 0.000 1.021 80 I CA -0.668 60.560 61.300 -0.120 0.000 1.091 80 I CB 1.712 39.650 38.000 -0.103 0.000 1.242 80 I HN 0.680 nan 8.210 nan 0.000 0.439 81 S N 5.651 121.284 115.700 -0.112 0.000 2.570 81 S HA 0.713 5.183 4.470 0.000 0.000 0.286 81 S C -0.759 173.765 174.600 -0.127 0.000 1.099 81 S CA -0.998 57.121 58.200 -0.134 0.000 0.913 81 S CB 2.698 65.846 63.200 -0.088 0.000 1.085 81 S HN 0.696 nan 8.310 nan 0.000 0.480 82 R N 1.151 121.565 120.500 -0.144 0.000 2.437 82 R HA 0.626 4.966 4.340 0.000 0.000 0.310 82 R C -1.338 174.925 176.300 -0.061 0.000 0.955 82 R CA -0.789 55.244 56.100 -0.112 0.000 0.851 82 R CB 1.018 31.237 30.300 -0.135 0.000 1.161 82 R HN 0.882 nan 8.270 nan 0.000 0.446 83 I N 6.985 127.527 120.570 -0.047 0.000 2.371 83 I HA 0.241 4.411 4.170 0.000 0.000 0.282 83 I C -0.336 175.765 176.117 -0.025 0.000 1.031 83 I CA -0.770 60.517 61.300 -0.021 0.000 1.180 83 I CB 1.083 39.069 38.000 -0.022 0.000 1.336 83 I HN 0.568 nan 8.210 nan 0.000 0.467 84 V N 6.076 125.986 119.914 -0.007 0.000 3.513 84 V HA 0.531 4.651 4.120 0.000 0.000 0.297 84 V C -0.134 175.922 176.094 -0.063 0.000 1.058 84 V CA -0.295 61.981 62.300 -0.040 0.000 1.003 84 V CB 1.629 33.427 31.823 -0.040 0.000 1.236 84 V HN 0.504 nan 8.190 nan 0.000 0.436 85 V N 1.203 121.052 119.914 -0.108 0.000 3.036 85 V HA 0.557 4.677 4.120 0.000 0.000 0.308 85 V C 1.302 177.268 176.094 -0.214 0.000 1.070 85 V CA 1.221 63.452 62.300 -0.116 0.000 1.056 85 V CB 1.064 32.830 31.823 -0.095 0.000 1.084 85 V HN 1.905 nan 8.190 nan 0.000 0.471 86 S N 3.168 118.757 115.700 -0.184 0.000 4.141 86 S HA -0.239 4.231 4.470 0.000 0.000 0.254 86 S C -0.172 174.327 174.600 -0.167 0.000 1.857 86 S CA 1.387 59.417 58.200 -0.283 0.000 4.231 86 S CB -1.641 61.212 63.200 -0.579 0.000 0.219 86 S HN 1.219 nan 8.310 nan 0.000 0.454 87 Y N 3.333 123.628 120.300 -0.008 0.000 2.804 87 Y HA 0.639 5.189 4.550 0.000 0.000 0.330 87 Y C 0.496 176.386 175.900 -0.016 0.000 1.092 87 Y CA -0.743 57.351 58.100 -0.010 0.000 1.315 87 Y CB 0.251 38.706 38.460 -0.010 0.000 1.188 87 Y HN 0.241 nan 8.280 nan 0.000 0.512 88 Q N 2.667 122.517 119.800 0.084 0.000 2.962 88 Q HA 0.114 4.454 4.340 0.000 0.000 0.251 88 Q C -0.166 175.860 176.000 0.043 0.000 1.380 88 Q CA 0.370 56.196 55.803 0.039 0.000 0.926 88 Q CB 0.211 28.958 28.738 0.015 0.000 1.704 88 Q HN 0.750 nan 8.270 nan 0.000 0.563 89 T N -0.041 114.544 114.554 0.052 0.000 2.957 89 T HA 0.203 4.553 4.350 0.000 0.000 0.336 89 T C -1.343 173.369 174.700 0.020 0.000 1.462 89 T CA -0.930 61.188 62.100 0.030 0.000 1.073 89 T CB 0.905 69.790 68.868 0.029 0.000 1.319 89 T HN 0.481 nan 8.240 nan 0.000 0.485 90 K N 3.340 123.739 120.400 -0.001 0.000 2.228 90 K HA 0.487 4.807 4.320 0.000 0.000 0.284 90 K C -0.535 176.049 176.600 -0.027 0.000 1.088 90 K CA -0.563 55.713 56.287 -0.018 0.000 0.941 90 K CB 0.186 32.673 32.500 -0.023 0.000 1.158 90 K HN 0.222 nan 8.250 nan 0.000 0.438 91 V N 3.828 123.723 119.914 -0.032 0.000 2.385 91 V HA 0.035 4.155 4.120 0.000 0.000 0.269 91 V C 0.458 176.501 176.094 -0.085 0.000 1.043 91 V CA -0.770 61.503 62.300 -0.044 0.000 0.906 91 V CB 0.525 32.331 31.823 -0.028 0.000 0.995 91 V HN 0.826 nan 8.190 nan 0.000 0.467 92 N N 3.152 121.803 118.700 -0.081 0.000 2.374 92 N HA 0.166 4.906 4.740 0.000 0.000 0.241 92 N C 0.617 176.013 175.510 -0.191 0.000 1.262 92 N CA 0.059 53.042 53.050 -0.112 0.000 0.880 92 N CB 0.646 39.093 38.487 -0.067 0.000 1.105 92 N HN 0.608 nan 8.380 nan 0.000 0.438 93 L N 1.065 122.122 121.223 -0.278 0.000 2.777 93 L HA 0.365 4.705 4.340 0.000 0.000 0.172 93 L C -0.158 176.614 176.870 -0.163 0.000 1.179 93 L CA 0.015 54.518 54.840 -0.562 0.000 0.859 93 L CB -0.046 41.428 42.059 -0.974 0.000 1.269 93 L HN 0.382 nan 8.230 nan 0.000 0.511 94 L N -0.970 120.189 121.223 -0.108 0.000 2.323 94 L HA 0.617 4.957 4.340 0.000 0.000 0.265 94 L C -0.881 175.945 176.870 -0.073 0.000 1.012 94 L CA -0.274 54.559 54.840 -0.010 0.000 0.820 94 L CB 2.142 44.215 42.059 0.024 0.000 1.334 94 L HN 0.015 nan 8.230 nan 0.000 0.427 95 S N 0.271 115.945 115.700 -0.042 0.000 2.567 95 S HA 0.902 5.372 4.470 0.000 0.000 0.270 95 S C -1.589 173.017 174.600 0.009 0.000 1.152 95 S CA -0.579 57.595 58.200 -0.043 0.000 0.835 95 S CB 2.241 65.431 63.200 -0.017 0.000 1.115 95 S HN 0.852 nan 8.310 nan 0.000 0.459 96 A N 1.259 124.103 122.820 0.041 0.000 2.583 96 A HA 0.725 5.045 4.320 0.000 0.000 0.298 96 A C -2.233 175.414 177.584 0.104 0.000 1.055 96 A CA -0.608 51.484 52.037 0.091 0.000 0.714 96 A CB 0.556 19.643 19.000 0.145 0.000 1.277 96 A HN 0.586 nan 8.150 nan 0.000 0.406 97 I N 1.074 121.679 120.570 0.059 0.000 2.478 97 I HA 0.556 4.726 4.170 0.000 0.000 0.287 97 I C -0.144 175.959 176.117 -0.024 0.000 1.042 97 I CA -0.253 61.047 61.300 0.001 0.000 1.067 97 I CB 2.013 39.996 38.000 -0.029 0.000 1.233 97 I HN 0.627 nan 8.210 nan 0.000 0.431 98 K N 2.720 123.074 120.400 -0.076 0.000 2.267 98 K HA 0.769 5.089 4.320 0.000 0.000 0.246 98 K C -0.772 175.708 176.600 -0.201 0.000 0.954 98 K CA -0.623 55.616 56.287 -0.081 0.000 0.824 98 K CB 1.795 34.289 32.500 -0.010 0.000 1.167 98 K HN 0.546 nan 8.250 nan 0.000 0.431 99 S N 3.678 119.272 115.700 -0.176 0.000 2.718 99 S HA 0.327 4.797 4.470 0.000 0.000 0.294 99 S C -1.791 172.653 174.600 -0.260 0.000 1.157 99 S CA -1.688 56.356 58.200 -0.260 0.000 1.121 99 S CB 0.988 64.095 63.200 -0.155 0.000 1.015 99 S HN 0.561 nan 8.310 nan 0.000 0.479 100 P HA 0.092 nan 4.420 nan 0.000 0.212 100 P C 0.186 177.220 177.300 -0.443 0.000 1.179 100 P CA 0.307 63.091 63.100 -0.527 0.000 0.898 100 P CB -0.238 30.790 31.700 -1.120 0.000 0.775 101 c N 1.584 119.850 118.600 -0.556 0.000 2.663 101 c HA 0.166 4.736 4.570 0.000 0.000 0.398 101 c C 1.042 175.049 174.090 -0.138 0.000 1.356 101 c CA 0.346 56.476 56.329 -0.333 0.000 1.629 101 c CB -2.042 40.279 42.510 -0.315 0.000 2.402 101 c HN 0.311 nan 8.230 nan 0.000 0.598 102 Q N 2.706 122.451 119.800 -0.092 0.000 2.462 102 Q HA 0.254 4.594 4.340 0.000 0.000 0.395 102 Q C 0.763 176.747 176.000 -0.028 0.000 0.911 102 Q CA -0.192 55.587 55.803 -0.040 0.000 1.112 102 Q CB -0.105 28.613 28.738 -0.033 0.000 1.350 102 Q HN 0.797 nan 8.270 nan 0.000 0.407 103 R N -0.475 120.010 120.500 -0.025 0.000 3.937 103 R HA -0.393 3.947 4.340 0.000 0.000 0.317 103 R C 0.819 177.119 176.300 0.000 0.000 0.307 103 R CA 1.697 57.792 56.100 -0.008 0.000 1.084 103 R CB -1.440 28.859 30.300 -0.001 0.000 0.948 103 R HN 0.361 nan 8.270 nan 0.000 0.579 104 E N -2.369 117.834 120.200 0.005 0.000 4.795 104 E HA -0.194 4.156 4.350 0.000 0.000 0.162 104 E C -0.533 176.080 176.600 0.022 0.000 1.142 104 E CA 2.578 58.987 56.400 0.014 0.000 2.419 104 E CB -1.866 27.847 29.700 0.022 0.000 1.740 104 E HN 0.682 nan 8.360 nan 0.000 0.493 105 T N 3.081 117.653 114.554 0.029 0.000 2.444 105 T HA -0.111 4.239 4.350 0.000 0.000 0.196 105 T C -1.676 173.040 174.700 0.026 0.000 1.197 105 T CA 0.685 62.806 62.100 0.034 0.000 3.853 105 T CB -0.036 68.853 68.868 0.036 0.000 0.600 105 T HN 0.339 nan 8.240 nan 0.000 0.213 106 P HA 0.190 nan 4.420 nan 0.000 0.267 106 P C 0.716 178.027 177.300 0.019 0.000 1.289 106 P CA 0.090 63.202 63.100 0.021 0.000 0.866 106 P CB 0.621 32.334 31.700 0.021 0.000 1.309 107 E N -1.156 119.057 120.200 0.022 0.000 4.182 107 E HA -0.178 4.172 4.350 0.000 0.000 0.183 107 E C 1.163 177.773 176.600 0.018 0.000 1.205 107 E CA 1.526 57.938 56.400 0.019 0.000 2.410 107 E CB -2.254 27.455 29.700 0.016 0.000 1.780 107 E HN 0.355 nan 8.360 nan 0.000 0.434 108 G N -0.062 108.747 108.800 0.016 0.000 3.284 108 G HA2 0.403 4.363 3.960 0.000 0.000 0.251 108 G HA3 0.403 4.363 3.960 0.000 0.000 0.251 108 G C 0.293 175.203 174.900 0.016 0.000 0.913 108 G CA 1.057 46.166 45.100 0.015 0.000 1.947 108 G HN 0.633 nan 8.290 nan 0.000 0.635 109 A N -0.187 122.644 122.820 0.018 0.000 3.381 109 A HA 0.303 4.623 4.320 0.000 0.000 0.198 109 A C 1.189 178.786 177.584 0.021 0.000 1.370 109 A CA 1.299 53.348 52.037 0.020 0.000 1.349 109 A CB -0.791 18.223 19.000 0.023 0.000 1.095 109 A HN 0.737 nan 8.150 nan 0.000 0.475 110 E N -0.804 119.412 120.200 0.026 0.000 4.474 110 E HA -0.334 4.016 4.350 0.000 0.000 0.187 110 E C 0.667 177.286 176.600 0.032 0.000 1.300 110 E CA 1.509 57.926 56.400 0.030 0.000 2.301 110 E CB -1.814 27.899 29.700 0.022 0.000 1.864 110 E HN 1.943 nan 8.360 nan 0.000 0.361 111 A N 1.522 124.354 122.820 0.019 0.000 2.410 111 A HA 0.288 4.608 4.320 0.000 0.000 0.292 111 A C -0.264 177.332 177.584 0.020 0.000 1.232 111 A CA 0.166 52.206 52.037 0.005 0.000 0.893 111 A CB 0.351 19.346 19.000 -0.009 0.000 1.131 111 A HN 0.181 nan 8.150 nan 0.000 0.530 112 K N 3.860 124.282 120.400 0.037 0.000 2.682 112 K HA 0.257 4.577 4.320 0.000 0.000 0.189 112 K C -2.925 173.720 176.600 0.074 0.000 1.062 112 K CA -1.674 54.660 56.287 0.078 0.000 0.997 112 K CB 0.841 33.412 32.500 0.119 0.000 1.405 112 K HN 0.311 nan 8.250 nan 0.000 0.588 113 P HA -0.134 nan 4.420 nan 0.000 0.235 113 P C -0.285 177.033 177.300 0.030 0.000 1.080 113 P CA 0.466 63.519 63.100 -0.079 0.000 1.096 113 P CB -0.230 31.487 31.700 0.029 0.000 1.085 114 W N 3.311 124.545 121.300 -0.110 0.000 2.438 114 W HA 0.478 5.138 4.660 0.000 0.000 0.324 114 W C -1.479 174.939 176.519 -0.169 0.000 1.119 114 W CA -0.940 56.364 57.345 -0.068 0.000 1.221 114 W CB 0.394 29.791 29.460 -0.106 0.000 1.253 114 W HN 0.244 nan 8.180 nan 0.000 0.555 115 Y N 1.660 122.137 120.300 0.295 0.000 2.373 115 Y HA 0.192 4.742 4.550 -0.000 0.000 0.327 115 Y C -0.125 175.924 175.900 0.249 0.000 1.036 115 Y CA -0.743 57.481 58.100 0.207 0.000 1.265 115 Y CB 1.506 40.012 38.460 0.077 0.000 1.108 115 Y HN 0.358 nan 8.280 nan 0.000 0.471 116 E N 5.423 125.884 120.200 0.435 0.000 2.795 116 E HA 0.258 4.608 4.350 0.000 0.000 0.226 116 E C -2.802 173.986 176.600 0.313 0.000 1.088 116 E CA -1.899 54.673 56.400 0.287 0.000 0.812 116 E CB 1.506 31.294 29.700 0.146 0.000 1.328 116 E HN 0.312 nan 8.360 nan 0.000 0.410 117 P HA 0.244 nan 4.420 nan 0.000 0.272 117 P C -0.208 177.235 177.300 0.238 0.000 1.223 117 P CA -0.447 62.790 63.100 0.228 0.000 0.784 117 P CB 1.136 32.929 31.700 0.156 0.000 0.923 118 I N 2.825 123.534 120.570 0.231 0.000 2.448 118 I HA 0.259 4.429 4.170 0.000 0.000 0.281 118 I C -0.365 175.892 176.117 0.235 0.000 1.027 118 I CA -0.690 60.765 61.300 0.258 0.000 1.111 118 I CB 0.858 39.072 38.000 0.358 0.000 1.236 118 I HN 0.264 nan 8.210 nan 0.000 0.452 119 Y N 7.174 127.578 120.300 0.173 0.000 2.387 119 Y HA 0.816 5.366 4.550 0.000 0.000 0.330 119 Y C -1.367 174.679 175.900 0.244 0.000 1.133 119 Y CA -0.757 57.460 58.100 0.195 0.000 1.152 119 Y CB 1.366 39.931 38.460 0.176 0.000 1.215 119 Y HN 0.509 nan 8.280 nan 0.000 0.466 120 L N 3.477 124.258 121.223 -0.736 0.000 2.415 120 L HA 0.931 5.271 4.340 0.000 0.000 0.256 120 L C -0.995 175.496 176.870 -0.631 0.000 1.010 120 L CA -0.295 54.293 54.840 -0.420 0.000 0.826 120 L CB 2.747 44.773 42.059 -0.055 0.000 1.405 120 L HN 0.804 nan 8.230 nan 0.000 0.410 121 G N 0.773 109.454 108.800 -0.198 0.000 2.657 121 G HA2 0.612 4.572 3.960 0.000 0.000 0.303 121 G HA3 0.612 4.572 3.960 0.000 0.000 0.303 121 G C -1.383 173.541 174.900 0.040 0.000 1.457 121 G CA 0.078 45.167 45.100 -0.019 0.000 0.982 121 G HN 0.962 nan 8.290 nan 0.000 0.583 122 G N -0.828 108.001 108.800 0.049 0.000 2.601 122 G HA2 0.689 4.649 3.960 0.000 0.000 0.291 122 G HA3 0.689 4.649 3.960 0.000 0.000 0.291 122 G C -1.503 173.289 174.900 -0.181 0.000 1.456 122 G CA -0.410 44.635 45.100 -0.092 0.000 0.804 122 G HN 1.201 nan 8.290 nan 0.000 0.499 123 V N 0.461 120.125 119.914 -0.416 0.000 2.427 123 V HA 0.791 4.911 4.120 0.000 0.000 0.286 123 V C -0.728 175.008 176.094 -0.598 0.000 1.034 123 V CA -0.396 61.725 62.300 -0.299 0.000 0.893 123 V CB 0.808 32.534 31.823 -0.162 0.000 0.982 123 V HN 0.558 nan 8.190 nan 0.000 0.452 124 F N 1.221 121.215 119.950 0.072 0.000 2.629 124 F HA 0.423 4.950 4.527 -0.000 0.000 0.316 124 F C 0.938 176.806 175.800 0.114 0.000 1.081 124 F CA -0.774 57.269 58.000 0.073 0.000 0.954 124 F CB 1.961 40.991 39.000 0.050 0.000 1.337 124 F HN 0.373 nan 8.300 nan 0.000 0.474 125 Q N 1.061 121.047 119.800 0.310 0.000 2.124 125 Q HA 0.046 4.386 4.340 0.000 0.000 0.202 125 Q C -0.015 176.113 176.000 0.214 0.000 0.977 125 Q CA 1.105 57.038 55.803 0.217 0.000 0.850 125 Q CB -0.469 28.375 28.738 0.177 0.000 0.901 125 Q HN 0.551 nan 8.270 nan 0.000 0.429 126 L N 2.222 123.549 121.223 0.175 0.000 4.659 126 L HA -0.264 4.076 4.340 0.000 0.000 0.579 126 L C 0.180 177.088 176.870 0.063 0.000 0.948 126 L CA 0.306 55.178 54.840 0.054 0.000 0.465 126 L CB -0.469 41.543 42.059 -0.077 0.000 0.399 126 L HN 0.269 nan 8.230 nan 0.000 1.160 127 E N 3.562 123.768 120.200 0.010 0.000 2.284 127 E HA 0.330 4.680 4.350 0.000 0.000 0.255 127 E C -0.155 176.431 176.600 -0.023 0.000 1.052 127 E CA -0.992 55.417 56.400 0.015 0.000 0.904 127 E CB 0.703 30.395 29.700 -0.014 0.000 1.217 127 E HN 0.480 nan 8.360 nan 0.000 0.438 128 K N -0.703 119.692 120.400 -0.007 0.000 2.383 128 K HA 0.429 4.749 4.320 0.000 0.000 0.286 128 K C 0.378 176.955 176.600 -0.039 0.000 1.051 128 K CA 0.121 56.398 56.287 -0.016 0.000 0.974 128 K CB 0.028 32.530 32.500 0.004 0.000 0.968 128 K HN 0.589 nan 8.250 nan 0.000 0.475 129 G N 2.864 111.635 108.800 -0.049 0.000 2.638 129 G HA2 -0.133 3.827 3.960 0.000 0.000 0.269 129 G HA3 -0.133 3.827 3.960 0.000 0.000 0.269 129 G C -1.213 173.649 174.900 -0.064 0.000 1.141 129 G CA -0.390 44.679 45.100 -0.051 0.000 1.081 129 G HN 0.750 nan 8.290 nan 0.000 0.527 130 D N -0.294 120.060 120.400 -0.077 0.000 2.497 130 D HA 0.769 5.409 4.640 0.000 0.000 0.243 130 D C 0.235 176.486 176.300 -0.081 0.000 1.039 130 D CA -0.625 53.327 54.000 -0.081 0.000 1.052 130 D CB 1.072 41.815 40.800 -0.095 0.000 1.344 130 D HN 0.163 nan 8.370 nan 0.000 0.553 131 R N 0.711 121.164 120.500 -0.078 0.000 2.476 131 R HA 0.439 4.779 4.340 0.000 0.000 0.305 131 R C -1.055 175.187 176.300 -0.097 0.000 0.965 131 R CA -0.870 55.179 56.100 -0.085 0.000 0.867 131 R CB 0.632 30.891 30.300 -0.068 0.000 1.176 131 R HN 0.207 nan 8.270 nan 0.000 0.447 132 L N 2.092 123.239 121.223 -0.126 0.000 2.287 132 L HA 0.331 4.671 4.340 0.000 0.000 0.280 132 L C 0.003 176.732 176.870 -0.235 0.000 1.055 132 L CA 0.054 54.824 54.840 -0.117 0.000 0.863 132 L CB 1.241 43.320 42.059 0.033 0.000 1.245 132 L HN 0.460 nan 8.230 nan 0.000 0.432 133 S N 2.807 118.421 115.700 -0.143 0.000 2.411 133 S HA 0.586 5.056 4.470 0.000 0.000 0.304 133 S C 0.466 175.023 174.600 -0.072 0.000 1.098 133 S CA -0.565 57.567 58.200 -0.113 0.000 1.068 133 S CB 0.566 63.737 63.200 -0.048 0.000 1.032 133 S HN 0.593 nan 8.310 nan 0.000 0.511 134 A N 4.362 127.107 122.820 -0.125 0.000 2.280 134 A HA 0.629 4.949 4.320 0.000 0.000 0.320 134 A C 0.078 177.921 177.584 0.433 0.000 1.366 134 A CA -0.566 51.495 52.037 0.041 0.000 0.938 134 A CB 0.315 19.080 19.000 -0.392 0.000 1.157 134 A HN 0.748 nan 8.150 nan 0.000 0.536 135 E N 0.999 121.404 120.200 0.342 0.000 2.429 135 E HA 0.701 5.051 4.350 0.000 0.000 0.276 135 E C -0.778 176.017 176.600 0.325 0.000 0.953 135 E CA -0.620 55.974 56.400 0.323 0.000 0.787 135 E CB 2.494 32.302 29.700 0.181 0.000 1.307 135 E HN 0.731 nan 8.360 nan 0.000 0.458 136 I N -1.270 119.462 120.570 0.270 0.000 3.145 136 I HA 0.483 4.653 4.170 0.000 0.000 0.313 136 I C 0.394 176.642 176.117 0.218 0.000 1.122 136 I CA -0.971 60.521 61.300 0.319 0.000 0.987 136 I CB 1.767 39.994 38.000 0.378 0.000 1.236 136 I HN 0.485 nan 8.210 nan 0.000 0.453 137 N N 1.821 120.657 118.700 0.227 0.000 2.409 137 N HA 0.050 4.790 4.740 0.000 0.000 0.174 137 N C 0.225 175.801 175.510 0.111 0.000 1.037 137 N CA 0.233 53.357 53.050 0.122 0.000 0.898 137 N CB 0.303 38.831 38.487 0.068 0.000 1.010 137 N HN 0.671 nan 8.380 nan 0.000 0.445 138 R N 0.608 121.227 120.500 0.198 0.000 2.629 138 R HA 0.291 4.631 4.340 0.000 0.000 0.275 138 R C -2.229 174.191 176.300 0.200 0.000 1.719 138 R CA -1.245 54.932 56.100 0.128 0.000 1.472 138 R CB 1.848 32.178 30.300 0.050 0.000 1.237 138 R HN 0.056 nan 8.270 nan 0.000 0.589 139 P HA -0.157 nan 4.420 nan 0.000 0.234 139 P C 0.697 177.972 177.300 -0.041 0.000 1.167 139 P CA 0.888 63.992 63.100 0.007 0.000 0.763 139 P CB 0.180 31.860 31.700 -0.034 0.000 0.835 140 D N -1.203 119.145 120.400 -0.087 0.000 2.218 140 D HA -0.203 4.437 4.640 0.000 0.000 0.204 140 D C 0.320 176.550 176.300 -0.116 0.000 0.976 140 D CA 1.067 54.971 54.000 -0.159 0.000 0.853 140 D CB -0.701 39.926 40.800 -0.288 0.000 0.939 140 D HN 0.201 nan 8.370 nan 0.000 0.481 141 Y N 0.975 121.292 120.300 0.029 0.000 2.881 141 Y HA 0.389 4.939 4.550 -0.000 0.000 0.369 141 Y C 0.283 176.125 175.900 -0.097 0.000 1.066 141 Y CA -0.689 57.414 58.100 0.004 0.000 1.616 141 Y CB -0.438 38.158 38.460 0.226 0.000 1.436 141 Y HN -0.087 nan 8.280 nan 0.000 0.505 142 L N 1.594 122.724 121.223 -0.156 0.000 2.257 142 L HA 0.275 4.615 4.340 0.000 0.000 0.290 142 L C -0.427 176.034 176.870 -0.682 0.000 1.044 142 L CA -0.933 53.604 54.840 -0.504 0.000 0.810 142 L CB 1.147 42.766 42.059 -0.733 0.000 1.193 142 L HN 0.087 nan 8.230 nan 0.000 0.425 143 L N 4.107 125.028 121.223 -0.502 0.000 2.315 143 L HA 0.225 4.565 4.340 0.000 0.000 0.283 143 L C -0.356 176.309 176.870 -0.341 0.000 1.089 143 L CA 0.760 55.413 54.840 -0.312 0.000 0.833 143 L CB 0.287 42.291 42.059 -0.092 0.000 1.170 143 L HN 0.371 nan 8.230 nan 0.000 0.442 144 F N 4.099 124.042 119.950 -0.011 0.000 2.698 144 F HA 0.400 4.927 4.527 0.000 0.000 0.304 144 F C 1.562 177.368 175.800 0.010 0.000 1.108 144 F CA 0.265 58.259 58.000 -0.010 0.000 1.263 144 F CB -0.448 38.538 39.000 -0.024 0.000 1.013 144 F HN 0.660 nan 8.300 nan 0.000 0.532 145 A N -0.409 122.504 122.820 0.154 0.000 1.855 145 A HA -0.043 4.277 4.320 0.000 0.000 0.215 145 A C 1.005 178.647 177.584 0.096 0.000 1.191 145 A CA 1.261 53.366 52.037 0.113 0.000 0.613 145 A CB -0.303 18.755 19.000 0.096 0.000 0.829 145 A HN 0.269 nan 8.150 nan 0.000 0.442 146 E N -1.450 118.805 120.200 0.091 0.000 2.232 146 E HA 0.474 4.824 4.350 0.000 0.000 0.265 146 E C 0.572 177.236 176.600 0.107 0.000 1.001 146 E CA 0.114 56.564 56.400 0.082 0.000 0.870 146 E CB 1.218 30.957 29.700 0.065 0.000 1.175 146 E HN 0.076 nan 8.360 nan 0.000 0.407 147 S N 0.077 115.843 115.700 0.111 0.000 2.501 147 S HA 0.079 4.549 4.470 0.000 0.000 0.220 147 S C 1.074 175.788 174.600 0.192 0.000 0.997 147 S CA 0.481 58.765 58.200 0.141 0.000 0.919 147 S CB -0.112 63.163 63.200 0.124 0.000 0.778 147 S HN 0.567 nan 8.310 nan 0.000 0.523 148 G N 1.673 110.581 108.800 0.179 0.000 3.943 148 G HA2 0.314 4.274 3.960 0.000 0.000 0.275 148 G HA3 0.314 4.274 3.960 0.000 0.000 0.275 148 G C 0.643 175.604 174.900 0.102 0.000 1.234 148 G CA -0.325 44.929 45.100 0.258 0.000 1.522 148 G HN 0.678 nan 8.290 nan 0.000 0.636 149 Q N -1.046 118.784 119.800 0.050 0.000 2.324 149 Q HA 0.366 4.706 4.340 0.000 0.000 0.207 149 Q C 0.386 176.293 176.000 -0.155 0.000 0.928 149 Q CA 0.221 56.007 55.803 -0.027 0.000 0.890 149 Q CB 0.809 29.576 28.738 0.048 0.000 1.001 149 Q HN 0.293 nan 8.270 nan 0.000 0.517 150 V N 0.437 120.266 119.914 -0.142 0.000 3.000 150 V HA 0.476 4.596 4.120 0.000 0.000 0.300 150 V C -2.158 173.935 176.094 -0.002 0.000 1.251 150 V CA -0.885 61.317 62.300 -0.164 0.000 0.972 150 V CB 2.023 33.872 31.823 0.043 0.000 1.065 150 V HN 0.336 nan 8.190 nan 0.000 0.431 151 Y N 5.357 125.791 120.300 0.223 0.000 2.545 151 Y HA 0.822 5.372 4.550 -0.000 0.000 0.348 151 Y C -0.894 174.958 175.900 -0.080 0.000 1.002 151 Y CA -1.763 56.349 58.100 0.020 0.000 1.039 151 Y CB 1.795 40.309 38.460 0.089 0.000 1.271 151 Y HN 0.671 nan 8.280 nan 0.000 0.467 152 F N 0.658 120.421 119.950 -0.310 0.000 2.573 152 F HA 0.850 5.377 4.527 -0.000 0.000 0.316 152 F C -0.595 174.788 175.800 -0.695 0.000 1.148 152 F CA -0.637 57.017 58.000 -0.578 0.000 0.940 152 F CB 2.016 40.515 39.000 -0.835 0.000 1.214 152 F HN 0.724 nan 8.300 nan 0.000 0.448 153 G N 6.302 114.036 108.800 -1.777 0.000 2.759 153 G HA2 0.608 4.568 3.960 0.000 0.000 0.297 153 G HA3 0.608 4.568 3.960 0.000 0.000 0.297 153 G C -2.025 172.222 174.900 -1.088 0.000 1.434 153 G CA -0.742 43.459 45.100 -1.498 0.000 0.980 153 G HN 0.991 nan 8.290 nan 0.000 0.531 154 I N -0.771 119.559 120.570 -0.400 0.000 2.730 154 I HA 0.930 5.100 4.170 0.000 0.000 0.298 154 I C -1.649 174.539 176.117 0.118 0.000 1.089 154 I CA -1.553 59.701 61.300 -0.077 0.000 1.041 154 I CB 2.593 40.601 38.000 0.014 0.000 1.235 154 I HN 0.510 nan 8.210 nan 0.000 0.423 155 I N 4.300 124.988 120.570 0.197 0.000 2.690 155 I HA 0.671 4.841 4.170 0.000 0.000 0.286 155 I C -0.784 175.363 176.117 0.050 0.000 1.313 155 I CA -0.257 61.130 61.300 0.146 0.000 1.070 155 I CB 1.550 39.630 38.000 0.132 0.000 1.323 155 I HN 0.917 nan 8.210 nan 0.000 0.432 156 A N 7.022 129.798 122.820 -0.075 0.000 2.340 156 A HA 0.819 5.139 4.320 0.000 0.000 0.268 156 A C -0.895 176.559 177.584 -0.217 0.000 1.100 156 A CA -0.120 51.660 52.037 -0.428 0.000 0.803 156 A CB 0.342 18.987 19.000 -0.591 0.000 1.043 156 A HN 0.674 nan 8.150 nan 0.000 0.488 157 L N 0.000 121.083 121.223 -0.234 0.000 2.949 157 L HA 0.000 4.340 4.340 0.000 0.000 0.249 157 L CA 0.000 54.763 54.840 -0.129 0.000 0.813 157 L CB 0.000 42.004 42.059 -0.092 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502