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 3bx8_1_F DATA FIRST_RESID 4 DATA SEQUENCE TSDLIPAPPL SKVPLQQXFQ DNQFHGKWYV VGLAGNRILR DDQHPMNMYA DATA SEQUENCE TIYELKEDKS YNVTSVISSX XKcEYTIATF VPGSQPGEFT LGXXXXXXXX DATA SEQUENCE XSYLVRVVST DYNQYAVVFF KLAXXXXEFF AITIYGRTKE LASELKENFI DATA SEQUENCE RFSKSLGLPE NHIVFPVPID QcID 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.707 174.700 0.011 0.000 1.109 4 T CA 0.000 62.105 62.100 0.009 0.000 1.349 4 T CB 0.000 68.872 68.868 0.007 0.000 0.612 5 S N 2.205 117.913 115.700 0.014 0.000 2.595 5 S HA 0.598 5.068 4.470 -0.000 0.000 0.281 5 S C -0.361 174.250 174.600 0.019 0.000 1.117 5 S CA -0.569 57.641 58.200 0.017 0.000 0.873 5 S CB 1.888 65.100 63.200 0.021 0.000 1.108 5 S HN 0.703 nan 8.310 nan 0.000 0.477 6 D N 1.616 122.029 120.400 0.022 0.000 2.328 6 D HA 0.139 4.778 4.640 -0.000 0.000 0.221 6 D C 0.326 176.638 176.300 0.020 0.000 1.072 6 D CA -0.018 53.996 54.000 0.022 0.000 0.850 6 D CB -0.138 40.680 40.800 0.030 0.000 0.922 6 D HN 0.379 nan 8.370 nan 0.000 0.516 7 L N 1.699 122.938 121.223 0.027 0.000 2.640 7 L HA -0.033 4.307 4.340 -0.000 0.000 0.280 7 L C 0.025 176.911 176.870 0.027 0.000 1.229 7 L CA 0.284 55.142 54.840 0.029 0.000 0.919 7 L CB 0.010 42.097 42.059 0.046 0.000 1.168 7 L HN -0.054 nan 8.230 nan 0.000 0.496 8 I N 8.418 128.990 120.570 0.004 0.000 2.533 8 I HA 0.160 4.330 4.170 -0.000 0.000 0.284 8 I C -1.670 174.557 176.117 0.183 0.000 1.109 8 I CA -1.584 59.748 61.300 0.053 0.000 1.412 8 I CB 0.295 38.298 38.000 0.004 0.000 1.396 8 I HN 0.598 nan 8.210 nan 0.000 0.543 9 P HA 0.093 nan 4.420 nan 0.000 0.271 9 P C -0.558 176.718 177.300 -0.039 0.000 1.218 9 P CA -0.420 62.715 63.100 0.060 0.000 0.780 9 P CB 0.804 32.500 31.700 -0.006 0.000 0.901 10 A N 5.061 127.800 122.820 -0.135 0.000 2.520 10 A HA 0.286 4.606 4.320 -0.000 0.000 0.245 10 A C -1.570 175.702 177.584 -0.520 0.000 1.072 10 A CA -0.886 50.806 52.037 -0.574 0.000 0.761 10 A CB -1.264 17.584 19.000 -0.253 0.000 1.004 10 A HN 0.464 nan 8.150 nan 0.000 0.499 11 P HA 0.202 nan 4.420 nan 0.000 0.272 11 P C -2.680 174.437 177.300 -0.304 0.000 1.223 11 P CA -1.062 61.787 63.100 -0.419 0.000 0.784 11 P CB -0.023 31.415 31.700 -0.438 0.000 0.923 12 P HA 0.076 nan 4.420 nan 0.000 0.271 12 P C 0.948 178.106 177.300 -0.236 0.000 1.216 12 P CA -0.245 62.742 63.100 -0.188 0.000 0.776 12 P CB 0.646 32.261 31.700 -0.141 0.000 0.881 13 L N 2.351 123.438 121.223 -0.227 0.000 2.197 13 L HA -0.226 4.114 4.340 -0.000 0.000 0.215 13 L C 2.487 179.211 176.870 -0.243 0.000 1.095 13 L CA 1.961 56.631 54.840 -0.284 0.000 0.764 13 L CB -1.768 40.169 42.059 -0.203 0.000 0.897 13 L HN 0.355 nan 8.230 nan 0.000 0.436 14 S N -0.595 114.999 115.700 -0.177 0.000 2.440 14 S HA -0.202 4.267 4.470 -0.000 0.000 0.240 14 S C 1.793 176.313 174.600 -0.133 0.000 1.014 14 S CA 1.283 59.401 58.200 -0.136 0.000 0.980 14 S CB -0.280 62.856 63.200 -0.107 0.000 0.775 14 S HN 0.547 nan 8.310 nan 0.000 0.499 15 K N 0.781 121.083 120.400 -0.164 0.000 2.356 15 K HA 0.149 4.469 4.320 -0.000 0.000 0.195 15 K C -0.232 176.311 176.600 -0.096 0.000 1.037 15 K CA 0.172 56.385 56.287 -0.123 0.000 1.014 15 K CB 0.357 32.769 32.500 -0.146 0.000 0.815 15 K HN 0.164 nan 8.250 nan 0.000 0.507 16 V N 4.251 124.028 119.914 -0.229 0.000 2.372 16 V HA 0.143 4.263 4.120 -0.000 0.000 0.261 16 V C -2.203 173.787 176.094 -0.174 0.000 1.055 16 V CA -1.786 60.371 62.300 -0.238 0.000 0.930 16 V CB 0.267 31.663 31.823 -0.713 0.000 1.031 16 V HN 0.012 nan 8.190 nan 0.000 0.479 17 P HA 0.371 nan 4.420 nan 0.000 0.274 17 P C -0.722 176.470 177.300 -0.180 0.000 1.264 17 P CA -0.426 62.577 63.100 -0.162 0.000 0.795 17 P CB 0.675 32.243 31.700 -0.219 0.000 1.064 18 L N -0.052 121.076 121.223 -0.158 0.000 2.493 18 L HA 0.352 4.692 4.340 -0.000 0.000 0.265 18 L C -0.776 176.024 176.870 -0.117 0.000 0.954 18 L CA -1.040 53.703 54.840 -0.162 0.000 0.844 18 L CB 2.096 44.058 42.059 -0.162 0.000 1.302 18 L HN 0.138 nan 8.230 nan 0.000 0.405 19 Q N 3.310 123.043 119.800 -0.111 0.000 2.269 19 Q HA 0.058 4.398 4.340 -0.000 0.000 0.300 19 Q C -0.369 175.655 176.000 0.040 0.000 1.070 19 Q CA 0.835 56.626 55.803 -0.021 0.000 0.957 19 Q CB 0.627 29.391 28.738 0.042 0.000 1.131 19 Q HN 0.620 nan 8.270 nan 0.000 0.377 23 Q N 5.644 125.128 119.800 -0.526 0.000 2.466 23 Q HA 0.163 4.503 4.340 -0.000 0.000 0.242 23 Q C 0.421 175.995 176.000 -0.711 0.000 1.046 23 Q CA -0.482 54.976 55.803 -0.574 0.000 0.841 23 Q CB 1.087 29.457 28.738 -0.614 0.000 1.193 23 Q HN 0.718 nan 8.270 nan 0.000 0.508 24 D N 2.542 122.619 120.400 -0.539 0.000 2.182 24 D HA -0.268 4.372 4.640 -0.000 0.000 0.201 24 D C 0.979 177.307 176.300 0.046 0.000 0.986 24 D CA 1.475 55.465 54.000 -0.016 0.000 0.847 24 D CB -0.071 40.933 40.800 0.341 0.000 0.942 24 D HN 0.540 nan 8.370 nan 0.000 0.467 25 N N 0.323 118.919 118.700 -0.175 0.000 2.459 25 N HA -0.187 4.553 4.740 -0.000 0.000 0.181 25 N C 1.615 176.757 175.510 -0.613 0.000 1.046 25 N CA 0.598 53.444 53.050 -0.340 0.000 0.904 25 N CB -0.308 38.023 38.487 -0.260 0.000 0.964 25 N HN 0.392 nan 8.380 nan 0.000 0.444 26 Q N -0.899 118.663 119.800 -0.396 0.000 2.247 26 Q HA 0.149 4.489 4.340 -0.000 0.000 0.211 26 Q C 0.587 176.657 176.000 0.117 0.000 0.861 26 Q CA -0.320 55.294 55.803 -0.315 0.000 0.949 26 Q CB 0.178 28.595 28.738 -0.534 0.000 1.115 26 Q HN 0.342 nan 8.270 nan 0.000 0.507 27 F N 0.764 120.822 119.950 0.180 0.000 2.714 27 F HA 0.124 4.651 4.527 -0.000 0.000 0.294 27 F C 0.950 177.089 175.800 0.565 0.000 1.120 27 F CA -0.264 58.069 58.000 0.556 0.000 1.398 27 F CB 0.217 39.512 39.000 0.492 0.000 1.120 27 F HN 0.141 nan 8.300 nan 0.000 0.589 28 H N -0.519 118.727 119.070 0.294 0.000 2.765 28 H HA 0.463 5.019 4.556 -0.000 0.000 0.385 28 H C 0.898 176.188 175.328 -0.064 0.000 1.562 28 H CA -0.408 55.788 56.048 0.246 0.000 1.473 28 H CB 0.035 29.991 29.762 0.323 0.000 1.536 28 H HN 0.338 nan 8.280 nan 0.000 0.610 29 G N -0.106 108.626 108.800 -0.113 0.000 2.466 29 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.316 29 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.316 29 G C -1.333 173.356 174.900 -0.353 0.000 1.270 29 G CA -0.487 44.392 45.100 -0.369 0.000 0.982 29 G HN 0.756 nan 8.290 nan 0.000 0.506 30 K N -0.542 119.574 120.400 -0.474 0.000 2.183 30 K HA 0.529 4.849 4.320 -0.000 0.000 0.274 30 K C -1.069 175.142 176.600 -0.649 0.000 1.009 30 K CA -0.197 55.811 56.287 -0.464 0.000 0.888 30 K CB 1.435 33.681 32.500 -0.424 0.000 1.078 30 K HN 0.445 nan 8.250 nan 0.000 0.459 31 W N 1.790 122.807 121.300 -0.471 0.000 2.819 31 W HA 0.315 4.975 4.660 0.000 0.000 0.337 31 W C -0.729 175.543 176.519 -0.411 0.000 1.077 31 W CA -0.711 56.370 57.345 -0.439 0.000 1.226 31 W CB 1.097 30.113 29.460 -0.740 0.000 1.419 31 W HN 0.423 nan 8.180 nan 0.000 0.502 32 Y N 1.463 121.902 120.300 0.232 0.000 2.334 32 Y HA 0.418 4.968 4.550 -0.000 0.000 0.328 32 Y C 0.360 176.380 175.900 0.201 0.000 1.130 32 Y CA -1.003 57.173 58.100 0.127 0.000 1.163 32 Y CB 1.087 39.603 38.460 0.093 0.000 1.207 32 Y HN -0.027 nan 8.280 nan 0.000 0.471 33 V N 5.257 125.260 119.914 0.147 0.000 2.352 33 V HA 0.008 4.128 4.120 -0.000 0.000 0.253 33 V C 0.586 176.711 176.094 0.051 0.000 1.083 33 V CA 0.008 62.308 62.300 0.000 0.000 0.993 33 V CB -0.063 31.496 31.823 -0.440 0.000 1.111 33 V HN 0.834 nan 8.190 nan 0.000 0.490 34 V N 3.825 123.787 119.914 0.080 0.000 2.725 34 V HA 0.257 4.377 4.120 -0.000 0.000 0.247 34 V C 1.247 177.396 176.094 0.091 0.000 1.058 34 V CA 1.394 63.765 62.300 0.117 0.000 1.080 34 V CB -0.044 31.869 31.823 0.151 0.000 0.713 34 V HN 0.837 nan 8.190 nan 0.000 0.465 35 G N -0.384 108.311 108.800 -0.176 0.000 2.638 35 G HA2 0.643 4.603 3.960 -0.000 0.000 0.302 35 G HA3 0.643 4.603 3.960 -0.000 0.000 0.302 35 G C -1.819 172.866 174.900 -0.359 0.000 1.365 35 G CA -0.280 44.558 45.100 -0.437 0.000 0.987 35 G HN 0.022 nan 8.290 nan 0.000 0.495 36 L N 1.287 122.432 121.223 -0.130 0.000 2.470 36 L HA 0.792 5.132 4.340 -0.000 0.000 0.268 36 L C -0.658 176.284 176.870 0.121 0.000 0.964 36 L CA -0.816 54.065 54.840 0.067 0.000 0.839 36 L CB 1.849 43.934 42.059 0.044 0.000 1.276 36 L HN 0.808 nan 8.230 nan 0.000 0.403 37 A N 2.995 125.937 122.820 0.203 0.000 2.475 37 A HA 0.998 5.318 4.320 -0.000 0.000 0.301 37 A C -0.550 177.019 177.584 -0.025 0.000 1.059 37 A CA 0.026 52.082 52.037 0.032 0.000 0.710 37 A CB 2.069 21.003 19.000 -0.110 0.000 1.288 37 A HN 0.912 nan 8.150 nan 0.000 0.408 38 G N 0.257 108.985 108.800 -0.120 0.000 2.466 38 G HA2 0.413 4.373 3.960 -0.000 0.000 0.291 38 G HA3 0.413 4.373 3.960 -0.000 0.000 0.291 38 G C -0.050 174.640 174.900 -0.350 0.000 1.460 38 G CA 0.040 44.944 45.100 -0.326 0.000 0.791 38 G HN 1.041 nan 8.290 nan 0.000 0.505 39 N N -0.543 117.769 118.700 -0.648 0.000 2.512 39 N HA -0.052 4.688 4.740 -0.000 0.000 0.183 39 N C 1.274 176.747 175.510 -0.060 0.000 1.073 39 N CA 0.631 53.447 53.050 -0.391 0.000 0.911 39 N CB 0.157 38.442 38.487 -0.337 0.000 0.964 39 N HN 0.342 nan 8.380 nan 0.000 0.447 40 R N -0.202 120.280 120.500 -0.030 0.000 2.397 40 R HA 0.284 4.624 4.340 -0.000 0.000 0.241 40 R C -0.082 176.209 176.300 -0.015 0.000 0.914 40 R CA -0.345 55.749 56.100 -0.010 0.000 1.071 40 R CB 0.518 30.765 30.300 -0.089 0.000 1.116 40 R HN 0.189 nan 8.270 nan 0.000 0.524 41 I N 2.165 122.747 120.570 0.020 0.000 2.371 41 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 41 I C 0.073 176.138 176.117 -0.087 0.000 1.028 41 I CA -0.541 60.746 61.300 -0.022 0.000 1.345 41 I CB 0.800 38.791 38.000 -0.016 0.000 1.407 41 I HN -0.137 nan 8.210 nan 0.000 0.501 42 L N 6.258 127.394 121.223 -0.145 0.000 2.404 42 L HA 0.423 4.762 4.340 -0.000 0.000 0.272 42 L C 0.148 176.929 176.870 -0.150 0.000 0.980 42 L CA -0.863 53.832 54.840 -0.242 0.000 0.836 42 L CB 1.905 43.838 42.059 -0.211 0.000 1.238 42 L HN 0.533 nan 8.230 nan 0.000 0.408 43 R N 2.145 122.561 120.500 -0.140 0.000 2.489 43 R HA 0.190 4.530 4.340 -0.000 0.000 0.287 43 R C -0.804 175.467 176.300 -0.050 0.000 1.053 43 R CA 0.351 56.416 56.100 -0.059 0.000 1.036 43 R CB 0.478 30.764 30.300 -0.023 0.000 0.966 43 R HN 0.493 nan 8.270 nan 0.000 0.432 44 D N 3.118 123.510 120.400 -0.014 0.000 2.336 44 D HA 0.129 4.769 4.640 -0.000 0.000 0.248 44 D C -0.668 175.670 176.300 0.063 0.000 1.326 44 D CA -0.503 53.495 54.000 -0.003 0.000 0.973 44 D CB 1.013 41.778 40.800 -0.059 0.000 1.255 44 D HN 0.573 nan 8.370 nan 0.000 0.558 45 D N 1.796 122.232 120.400 0.062 0.000 2.351 45 D HA -0.098 4.542 4.640 -0.000 0.000 0.216 45 D C 1.348 177.705 176.300 0.094 0.000 0.968 45 D CA 0.803 54.847 54.000 0.074 0.000 0.899 45 D CB 0.378 41.212 40.800 0.056 0.000 0.907 45 D HN 0.581 nan 8.370 nan 0.000 0.514 46 Q N -0.591 119.303 119.800 0.158 0.000 2.424 46 Q HA -0.015 4.325 4.340 -0.000 0.000 0.204 46 Q C -0.058 176.062 176.000 0.200 0.000 0.933 46 Q CA 0.598 56.518 55.803 0.196 0.000 0.929 46 Q CB 0.375 29.274 28.738 0.268 0.000 1.037 46 Q HN 0.356 nan 8.270 nan 0.000 0.511 47 H N -0.024 119.047 119.070 0.001 0.000 2.439 47 H HA 0.214 4.770 4.556 0.000 0.000 0.228 47 H C -2.348 172.983 175.328 0.005 0.000 1.423 47 H CA -2.237 53.810 56.048 -0.001 0.000 1.386 47 H CB 0.162 29.918 29.762 -0.010 0.000 1.641 47 H HN 0.097 nan 8.280 nan 0.000 0.508 48 P HA -0.018 nan 4.420 nan 0.000 0.269 48 P C 0.146 177.488 177.300 0.071 0.000 1.209 48 P CA -0.302 62.846 63.100 0.079 0.000 0.776 48 P CB 1.265 33.004 31.700 0.064 0.000 0.876 49 M N 2.893 122.537 119.600 0.074 0.000 2.216 49 M HA 0.159 4.639 4.480 -0.000 0.000 0.356 49 M C 0.043 176.396 176.300 0.087 0.000 1.205 49 M CA -0.392 54.949 55.300 0.069 0.000 1.122 49 M CB 0.364 33.005 32.600 0.068 0.000 1.571 49 M HN 0.227 nan 8.290 nan 0.000 0.464 50 N N 4.852 123.600 118.700 0.080 0.000 2.525 50 N HA 0.180 4.920 4.740 -0.000 0.000 0.271 50 N C -0.459 175.151 175.510 0.167 0.000 1.194 50 N CA -0.059 53.049 53.050 0.097 0.000 0.964 50 N CB 1.151 39.680 38.487 0.070 0.000 1.126 50 N HN 0.785 nan 8.380 nan 0.000 0.452 51 M N 2.729 122.428 119.600 0.164 0.000 2.248 51 M HA 0.085 4.565 4.480 -0.000 0.000 0.337 51 M C -1.010 175.464 176.300 0.290 0.000 1.121 51 M CA 0.025 55.451 55.300 0.210 0.000 1.155 51 M CB 0.257 32.941 32.600 0.140 0.000 1.514 51 M HN 0.579 nan 8.290 nan 0.000 0.452 52 Y N 2.306 122.681 120.300 0.125 0.000 2.665 52 Y HA 0.912 5.462 4.550 -0.000 0.000 0.336 52 Y C -1.507 174.464 175.900 0.118 0.000 1.085 52 Y CA -1.357 56.793 58.100 0.084 0.000 1.096 52 Y CB 0.775 39.245 38.460 0.018 0.000 1.301 52 Y HN 0.743 nan 8.280 nan 0.000 0.493 53 A N 0.425 123.266 122.820 0.034 0.000 2.423 53 A HA 0.874 5.194 4.320 -0.000 0.000 0.304 53 A C -1.179 176.320 177.584 -0.140 0.000 1.104 53 A CA -0.794 51.136 52.037 -0.179 0.000 0.757 53 A CB 1.400 20.195 19.000 -0.340 0.000 1.313 53 A HN 0.798 nan 8.150 nan 0.000 0.423 54 T N 1.463 115.889 114.554 -0.213 0.000 2.881 54 T HA 0.567 4.917 4.350 -0.000 0.000 0.290 54 T C -0.709 173.806 174.700 -0.307 0.000 1.000 54 T CA -0.020 61.937 62.100 -0.237 0.000 0.978 54 T CB 0.774 69.537 68.868 -0.175 0.000 0.997 54 T HN 0.455 nan 8.240 nan 0.000 0.443 55 I N 2.966 123.321 120.570 -0.358 0.000 2.378 55 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 55 I C -1.102 174.797 176.117 -0.363 0.000 0.992 55 I CA -0.982 60.153 61.300 -0.275 0.000 1.154 55 I CB 1.332 39.216 38.000 -0.194 0.000 1.315 55 I HN 0.624 nan 8.210 nan 0.000 0.448 56 Y N 4.558 124.766 120.300 -0.152 0.000 2.417 56 Y HA 0.334 4.884 4.550 -0.000 0.000 0.336 56 Y C 0.027 176.045 175.900 0.196 0.000 0.961 56 Y CA -0.604 57.437 58.100 -0.098 0.000 1.215 56 Y CB 0.956 39.199 38.460 -0.362 0.000 1.120 56 Y HN 0.475 nan 8.280 nan 0.000 0.499 57 E N 4.390 124.805 120.200 0.359 0.000 2.092 57 E HA 0.241 4.591 4.350 -0.000 0.000 0.271 57 E C -0.778 176.037 176.600 0.358 0.000 0.919 57 E CA -0.641 55.940 56.400 0.302 0.000 0.760 57 E CB 1.821 31.592 29.700 0.118 0.000 1.106 57 E HN 0.568 nan 8.360 nan 0.000 0.408 58 L N 3.845 125.243 121.223 0.292 0.000 2.462 58 L HA 0.077 4.417 4.340 -0.000 0.000 0.272 58 L C 0.227 177.109 176.870 0.019 0.000 1.166 58 L CA 0.506 55.329 54.840 -0.029 0.000 0.880 58 L CB 0.260 42.278 42.059 -0.067 0.000 1.142 58 L HN 0.395 nan 8.230 nan 0.000 0.473 59 K N 3.011 123.408 120.400 -0.006 0.000 2.098 59 K HA 0.113 4.433 4.320 -0.000 0.000 0.244 59 K C 0.995 177.604 176.600 0.015 0.000 1.014 59 K CA -0.774 55.529 56.287 0.028 0.000 0.917 59 K CB 0.821 33.351 32.500 0.050 0.000 1.072 59 K HN 0.522 nan 8.250 nan 0.000 0.477 60 E N 1.226 121.440 120.200 0.025 0.000 2.110 60 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 60 E C 0.584 177.198 176.600 0.024 0.000 0.988 60 E CA 1.515 57.927 56.400 0.021 0.000 0.804 60 E CB -0.532 29.181 29.700 0.022 0.000 0.745 60 E HN 0.686 nan 8.360 nan 0.000 0.458 61 D N 0.805 121.227 120.400 0.036 0.000 2.344 61 D HA 0.056 4.696 4.640 -0.000 0.000 0.242 61 D C 0.135 176.470 176.300 0.058 0.000 1.159 61 D CA -0.036 53.992 54.000 0.046 0.000 0.859 61 D CB -0.013 40.821 40.800 0.057 0.000 0.925 61 D HN 0.116 nan 8.370 nan 0.000 0.510 62 K N -1.701 118.723 120.400 0.040 0.000 3.547 62 K HA -0.160 4.160 4.320 -0.000 0.000 0.309 62 K C -0.234 176.417 176.600 0.086 0.000 1.324 62 K CA 0.842 57.156 56.287 0.046 0.000 0.988 62 K CB -1.877 30.667 32.500 0.075 0.000 1.261 62 K HN 0.254 nan 8.250 nan 0.000 0.444 63 S N -0.589 115.173 115.700 0.103 0.000 2.707 63 S HA 0.552 5.022 4.470 -0.000 0.000 0.276 63 S C -0.309 174.361 174.600 0.116 0.000 1.179 63 S CA -0.579 57.740 58.200 0.199 0.000 0.992 63 S CB 0.591 63.916 63.200 0.208 0.000 1.030 63 S HN 0.215 nan 8.310 nan 0.000 0.554 64 Y N 0.645 121.078 120.300 0.222 0.000 2.429 64 Y HA 0.361 4.911 4.550 0.000 0.000 0.342 64 Y C 0.378 176.305 175.900 0.045 0.000 1.004 64 Y CA -0.859 57.334 58.100 0.155 0.000 1.075 64 Y CB 1.305 39.871 38.460 0.177 0.000 1.214 64 Y HN 0.485 nan 8.280 nan 0.000 0.455 65 N N 2.446 121.272 118.700 0.210 0.000 2.439 65 N HA 0.281 5.021 4.740 -0.000 0.000 0.249 65 N C -1.421 174.035 175.510 -0.090 0.000 1.003 65 N CA -0.119 52.957 53.050 0.043 0.000 0.942 65 N CB 1.583 40.095 38.487 0.043 0.000 1.115 65 N HN 0.273 nan 8.380 nan 0.000 0.505 66 V N 2.584 122.324 119.914 -0.291 0.000 2.328 66 V HA 0.316 4.436 4.120 -0.000 0.000 0.278 66 V C 0.440 176.293 176.094 -0.401 0.000 1.021 66 V CA -0.532 61.420 62.300 -0.580 0.000 0.838 66 V CB 1.240 32.402 31.823 -1.101 0.000 0.999 66 V HN 0.458 nan 8.190 nan 0.000 0.447 67 T N 3.647 118.004 114.554 -0.329 0.000 2.794 67 T HA 0.417 4.767 4.350 -0.000 0.000 0.280 67 T C 0.108 174.685 174.700 -0.206 0.000 0.987 67 T CA -0.235 61.750 62.100 -0.191 0.000 0.993 67 T CB 1.328 70.151 68.868 -0.075 0.000 0.939 67 T HN 0.610 nan 8.240 nan 0.000 0.449 68 S N 2.252 117.863 115.700 -0.149 0.000 2.451 68 S HA 0.562 5.032 4.470 -0.000 0.000 0.301 68 S C -0.294 174.193 174.600 -0.188 0.000 1.116 68 S CA -0.713 57.429 58.200 -0.098 0.000 1.093 68 S CB 1.096 64.281 63.200 -0.025 0.000 1.017 68 S HN 0.491 nan 8.310 nan 0.000 0.482 69 V N 5.236 125.023 119.914 -0.213 0.000 2.357 69 V HA 0.528 4.648 4.120 -0.000 0.000 0.284 69 V C -0.361 175.634 176.094 -0.165 0.000 1.018 69 V CA -0.429 61.609 62.300 -0.435 0.000 0.841 69 V CB 0.774 32.273 31.823 -0.540 0.000 0.991 69 V HN 0.777 nan 8.190 nan 0.000 0.437 70 I N 2.894 123.358 120.570 -0.178 0.000 2.689 70 I HA 0.474 4.644 4.170 -0.000 0.000 0.299 70 I C -0.017 176.065 176.117 -0.058 0.000 1.059 70 I CA -0.488 60.767 61.300 -0.074 0.000 1.055 70 I CB 2.457 40.376 38.000 -0.135 0.000 1.243 70 I HN 0.572 nan 8.210 nan 0.000 0.425 71 S N 3.846 119.539 115.700 -0.012 0.000 2.429 71 S HA 0.734 5.204 4.470 -0.000 0.000 0.302 71 S C -0.467 174.129 174.600 -0.007 0.000 1.115 71 S CA -0.268 57.933 58.200 0.002 0.000 1.095 71 S CB 0.378 63.593 63.200 0.025 0.000 0.987 71 S HN 0.746 nan 8.310 nan 0.000 0.474 76 c N 1.429 120.069 118.600 0.067 0.000 2.366 76 c HA 0.492 5.062 4.570 -0.000 0.000 0.345 76 c C -0.215 173.944 174.090 0.116 0.000 1.209 76 c CA -0.656 55.723 56.329 0.083 0.000 2.050 76 c CB 0.503 43.108 42.510 0.157 0.000 2.359 76 c HN 0.697 nan 8.230 nan 0.000 0.527 77 E N 0.431 120.656 120.200 0.042 0.000 2.224 77 E HA 0.401 4.751 4.350 -0.000 0.000 0.265 77 E C -1.731 174.865 176.600 -0.007 0.000 0.878 77 E CA -0.294 56.146 56.400 0.066 0.000 0.759 77 E CB 1.631 31.330 29.700 -0.002 0.000 1.164 77 E HN 0.641 nan 8.360 nan 0.000 0.414 78 Y N 1.209 121.491 120.300 -0.030 0.000 2.335 78 Y HA 0.355 4.905 4.550 0.000 0.000 0.338 78 Y C 0.369 176.241 175.900 -0.046 0.000 0.977 78 Y CA -0.599 57.479 58.100 -0.037 0.000 1.114 78 Y CB 2.003 40.441 38.460 -0.037 0.000 1.182 78 Y HN 0.407 nan 8.280 nan 0.000 0.463 79 T N 1.551 116.130 114.554 0.042 0.000 2.906 79 T HA 0.820 5.170 4.350 -0.000 0.000 0.295 79 T C -0.876 173.809 174.700 -0.026 0.000 1.061 79 T CA -0.756 61.345 62.100 0.002 0.000 1.000 79 T CB 1.757 70.603 68.868 -0.037 0.000 1.103 79 T HN 0.453 nan 8.240 nan 0.000 0.486 80 I N 0.937 121.487 120.570 -0.033 0.000 2.689 80 I HA 0.776 4.946 4.170 -0.000 0.000 0.299 80 I C -0.252 175.822 176.117 -0.070 0.000 1.059 80 I CA -1.281 59.981 61.300 -0.063 0.000 1.055 80 I CB 2.176 40.155 38.000 -0.035 0.000 1.243 80 I HN 1.049 nan 8.210 nan 0.000 0.425 81 A N 2.673 125.421 122.820 -0.119 0.000 2.556 81 A HA 0.853 5.173 4.320 -0.000 0.000 0.294 81 A C -0.950 176.586 177.584 -0.079 0.000 1.091 81 A CA -0.543 51.447 52.037 -0.079 0.000 0.704 81 A CB 1.876 20.827 19.000 -0.082 0.000 1.300 81 A HN 0.573 nan 8.150 nan 0.000 0.406 82 T N 1.588 116.185 114.554 0.071 0.000 2.770 82 T HA 0.499 4.849 4.350 -0.000 0.000 0.283 82 T C -0.813 174.135 174.700 0.413 0.000 0.988 82 T CA 0.148 62.341 62.100 0.155 0.000 0.957 82 T CB 0.028 68.985 68.868 0.147 0.000 0.930 82 T HN 0.366 nan 8.240 nan 0.000 0.443 83 F N 2.880 122.938 119.950 0.180 0.000 2.371 83 F HA 0.374 4.900 4.527 -0.000 0.000 0.363 83 F C 0.312 176.318 175.800 0.343 0.000 1.122 83 F CA -1.100 57.036 58.000 0.227 0.000 1.129 83 F CB 1.041 40.086 39.000 0.074 0.000 1.173 83 F HN 0.192 nan 8.300 nan 0.000 0.489 84 V N 5.415 125.640 119.914 0.518 0.000 2.465 84 V HA 0.194 4.314 4.120 -0.000 0.000 0.279 84 V C -2.112 174.282 176.094 0.500 0.000 1.045 84 V CA -2.307 60.251 62.300 0.430 0.000 0.938 84 V CB 1.013 32.995 31.823 0.266 0.000 0.986 84 V HN 0.521 nan 8.190 nan 0.000 0.467 85 P HA 0.072 nan 4.420 nan 0.000 0.263 85 P C 0.468 177.767 177.300 -0.002 0.000 1.175 85 P CA 0.781 63.960 63.100 0.131 0.000 0.761 85 P CB 0.528 32.288 31.700 0.100 0.000 0.794 86 G N 0.998 109.684 108.800 -0.189 0.000 2.773 86 G HA2 0.220 4.180 3.960 -0.000 0.000 0.186 86 G HA3 0.220 4.180 3.960 -0.000 0.000 0.186 86 G C 1.176 176.005 174.900 -0.119 0.000 1.411 86 G CA 0.176 45.206 45.100 -0.116 0.000 1.054 86 G HN 0.443 nan 8.290 nan 0.000 0.579 87 S N -1.621 114.012 115.700 -0.112 0.000 2.428 87 S HA 0.105 4.575 4.470 -0.000 0.000 0.230 87 S C 0.869 175.402 174.600 -0.111 0.000 1.014 87 S CA 0.878 59.024 58.200 -0.090 0.000 0.957 87 S CB -0.113 63.041 63.200 -0.077 0.000 0.784 87 S HN 0.550 nan 8.310 nan 0.000 0.499 88 Q N 0.180 119.879 119.800 -0.168 0.000 2.511 88 Q HA 0.451 4.791 4.340 -0.000 0.000 0.289 88 Q C -3.203 172.652 176.000 -0.241 0.000 1.021 88 Q CA -2.604 53.103 55.803 -0.161 0.000 0.785 88 Q CB 1.649 30.305 28.738 -0.138 0.000 1.472 88 Q HN 0.007 nan 8.270 nan 0.000 0.411 89 P HA 0.021 nan 4.420 nan 0.000 0.259 89 P C 0.214 177.312 177.300 -0.337 0.000 1.211 89 P CA 1.320 64.364 63.100 -0.093 0.000 0.810 89 P CB -0.059 31.689 31.700 0.080 0.000 0.815 90 G N 2.038 110.338 108.800 -0.834 0.000 2.168 90 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.197 90 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.197 90 G C -0.131 174.242 174.900 -0.878 0.000 0.997 90 G CA -0.347 43.876 45.100 -1.462 0.000 0.658 90 G HN 0.583 nan 8.290 nan 0.000 0.513 91 E N -0.375 119.276 120.200 -0.915 0.000 2.248 91 E HA 0.767 5.117 4.350 -0.000 0.000 0.267 91 E C -1.023 175.051 176.600 -0.877 0.000 0.877 91 E CA -0.985 55.046 56.400 -0.616 0.000 0.759 91 E CB 1.408 30.885 29.700 -0.371 0.000 1.182 91 E HN 0.080 nan 8.360 nan 0.000 0.418 92 F N 0.353 120.237 119.950 -0.111 0.000 2.643 92 F HA 0.427 4.953 4.527 -0.000 0.000 0.314 92 F C 0.285 176.053 175.800 -0.053 0.000 1.096 92 F CA -0.722 57.257 58.000 -0.035 0.000 0.953 92 F CB 2.044 41.059 39.000 0.026 0.000 1.345 92 F HN 0.409 nan 8.300 nan 0.000 0.468 93 T N -0.530 114.160 114.554 0.226 0.000 2.949 93 T HA 0.634 4.984 4.350 -0.000 0.000 0.287 93 T C -1.225 173.608 174.700 0.222 0.000 1.034 93 T CA -0.886 61.325 62.100 0.184 0.000 1.018 93 T CB 1.737 70.693 68.868 0.146 0.000 1.135 93 T HN 0.624 nan 8.240 nan 0.000 0.532 94 L N 2.232 123.598 121.223 0.239 0.000 2.276 94 L HA 0.539 4.879 4.340 -0.000 0.000 0.286 94 L C 1.025 177.998 176.870 0.172 0.000 1.061 94 L CA 0.120 55.072 54.840 0.186 0.000 0.807 94 L CB 0.271 42.322 42.059 -0.015 0.000 1.177 94 L HN 1.125 nan 8.230 nan 0.000 0.429 106 Y N 3.720 124.034 120.300 0.023 0.000 2.424 106 Y HA 0.641 5.191 4.550 0.000 0.000 0.323 106 Y C -2.022 173.879 175.900 0.001 0.000 1.174 106 Y CA -0.709 57.399 58.100 0.013 0.000 1.060 106 Y CB 1.158 39.650 38.460 0.053 0.000 1.314 106 Y HN 0.860 nan 8.280 nan 0.000 0.439 107 L N 6.305 127.285 121.223 -0.404 0.000 2.388 107 L HA 0.966 5.306 4.340 -0.000 0.000 0.264 107 L C -1.912 174.773 176.870 -0.307 0.000 0.998 107 L CA -0.851 53.865 54.840 -0.206 0.000 0.817 107 L CB 2.297 44.297 42.059 -0.099 0.000 1.338 107 L HN 0.388 nan 8.230 nan 0.000 0.414 108 V N 3.828 123.659 119.914 -0.139 0.000 2.789 108 V HA 0.730 4.850 4.120 -0.000 0.000 0.311 108 V C -0.764 175.271 176.094 -0.098 0.000 1.073 108 V CA -0.690 61.499 62.300 -0.185 0.000 0.921 108 V CB 1.954 33.646 31.823 -0.218 0.000 1.009 108 V HN 0.848 nan 8.190 nan 0.000 0.426 109 R N 2.627 123.041 120.500 -0.142 0.000 2.518 109 R HA 0.541 4.880 4.340 -0.000 0.000 0.287 109 R C -1.855 174.320 176.300 -0.208 0.000 1.135 109 R CA -0.434 55.571 56.100 -0.159 0.000 0.967 109 R CB 1.976 32.201 30.300 -0.125 0.000 1.212 109 R HN 0.554 nan 8.270 nan 0.000 0.422 110 V N 5.578 125.300 119.914 -0.319 0.000 2.485 110 V HA 0.009 4.129 4.120 -0.000 0.000 0.287 110 V C 1.362 177.311 176.094 -0.241 0.000 1.022 110 V CA 0.031 62.131 62.300 -0.333 0.000 1.067 110 V CB 1.198 32.692 31.823 -0.548 0.000 0.967 110 V HN 0.674 nan 8.190 nan 0.000 0.479 111 V N 3.468 123.283 119.914 -0.166 0.000 2.331 111 V HA 0.070 4.190 4.120 -0.000 0.000 0.242 111 V C 0.925 176.925 176.094 -0.158 0.000 1.034 111 V CA 1.562 63.752 62.300 -0.185 0.000 1.027 111 V CB 0.397 32.075 31.823 -0.241 0.000 0.667 111 V HN 0.850 nan 8.190 nan 0.000 0.457 112 S N -1.354 114.296 115.700 -0.084 0.000 2.563 112 S HA 0.532 5.002 4.470 -0.000 0.000 0.279 112 S C -0.943 173.687 174.600 0.050 0.000 1.155 112 S CA 0.022 58.224 58.200 0.004 0.000 0.928 112 S CB 1.902 65.143 63.200 0.067 0.000 1.107 112 S HN 0.404 nan 8.310 nan 0.000 0.462 113 T N 2.362 116.791 114.554 -0.208 0.000 3.435 113 T HA 0.330 4.680 4.350 -0.000 0.000 0.344 113 T C -0.640 173.650 174.700 -0.684 0.000 1.211 113 T CA -0.294 61.450 62.100 -0.594 0.000 1.104 113 T CB 0.907 69.547 68.868 -0.380 0.000 1.196 113 T HN 0.718 nan 8.240 nan 0.000 0.471 114 D N 3.314 123.284 120.400 -0.718 0.000 2.324 114 D HA 0.080 4.720 4.640 -0.000 0.000 0.235 114 D C 0.707 177.040 176.300 0.056 0.000 1.095 114 D CA 0.036 53.900 54.000 -0.228 0.000 0.871 114 D CB -0.596 40.142 40.800 -0.103 0.000 0.906 114 D HN 0.716 nan 8.370 nan 0.000 0.522 115 Y N -1.065 119.305 120.300 0.116 0.000 4.766 115 Y HA -0.330 4.221 4.550 0.000 0.000 0.263 115 Y C 0.450 176.446 175.900 0.160 0.000 0.989 115 Y CA 1.268 59.537 58.100 0.281 0.000 1.987 115 Y CB -1.936 36.616 38.460 0.152 0.000 1.328 115 Y HN 0.250 nan 8.280 nan 0.000 0.489 116 N N -0.751 118.081 118.700 0.221 0.000 2.387 116 N HA 0.193 4.933 4.740 -0.000 0.000 0.259 116 N C 0.868 176.433 175.510 0.091 0.000 1.369 116 N CA 0.625 53.726 53.050 0.085 0.000 0.867 116 N CB 1.056 39.591 38.487 0.079 0.000 1.341 116 N HN 0.720 nan 8.380 nan 0.000 0.495 117 Q N -0.851 119.060 119.800 0.186 0.000 2.039 117 Q HA 0.020 4.360 4.340 -0.000 0.000 0.153 117 Q C -0.962 175.327 176.000 0.482 0.000 0.617 117 Q CA -0.030 55.926 55.803 0.256 0.000 0.885 117 Q CB 0.620 29.506 28.738 0.248 0.000 1.090 117 Q HN 0.202 nan 8.270 nan 0.000 0.300 118 Y N -0.694 119.866 120.300 0.433 0.000 2.705 118 Y HA 0.913 5.463 4.550 0.000 0.000 0.332 118 Y C -1.380 174.532 175.900 0.020 0.000 1.157 118 Y CA -0.690 57.599 58.100 0.314 0.000 1.091 118 Y CB 1.511 40.058 38.460 0.145 0.000 1.301 118 Y HN 0.077 nan 8.280 nan 0.000 0.488 119 A N 0.719 123.555 122.820 0.026 0.000 2.565 119 A HA 0.612 4.932 4.320 -0.000 0.000 0.298 119 A C -2.418 175.160 177.584 -0.009 0.000 1.062 119 A CA -0.595 51.315 52.037 -0.212 0.000 0.723 119 A CB 1.096 19.568 19.000 -0.879 0.000 1.282 119 A HN 0.899 nan 8.150 nan 0.000 0.400 120 V N 2.453 122.388 119.914 0.036 0.000 2.378 120 V HA 0.606 4.726 4.120 -0.000 0.000 0.288 120 V C -0.403 175.674 176.094 -0.029 0.000 1.016 120 V CA -0.492 61.815 62.300 0.012 0.000 0.840 120 V CB 1.381 33.265 31.823 0.101 0.000 0.994 120 V HN 0.778 nan 8.190 nan 0.000 0.431 121 V N 5.246 125.117 119.914 -0.072 0.000 2.680 121 V HA 0.519 4.639 4.120 -0.000 0.000 0.309 121 V C -0.772 175.189 176.094 -0.221 0.000 1.052 121 V CA -0.742 61.445 62.300 -0.189 0.000 0.908 121 V CB 2.096 33.763 31.823 -0.259 0.000 1.001 121 V HN 0.717 nan 8.190 nan 0.000 0.431 122 F N 5.067 124.763 119.950 -0.423 0.000 2.427 122 F HA 0.791 5.318 4.527 -0.001 0.000 0.346 122 F C -1.155 174.319 175.800 -0.544 0.000 1.120 122 F CA -0.840 56.995 58.000 -0.275 0.000 1.033 122 F CB 0.934 39.892 39.000 -0.070 0.000 1.126 122 F HN 0.339 nan 8.300 nan 0.000 0.462 123 F N 5.233 124.753 119.950 -0.717 0.000 2.495 123 F HA 0.516 5.043 4.527 -0.000 0.000 0.327 123 F C -0.421 174.677 175.800 -1.170 0.000 1.103 123 F CA -0.911 56.657 58.000 -0.720 0.000 0.949 123 F CB 1.993 40.830 39.000 -0.272 0.000 1.142 123 F HN 0.382 nan 8.300 nan 0.000 0.457 124 K N 3.771 123.614 120.400 -0.929 0.000 2.535 124 K HA 0.664 4.984 4.320 -0.000 0.000 0.250 124 K C -2.281 173.878 176.600 -0.735 0.000 0.948 124 K CA -0.792 55.032 56.287 -0.771 0.000 0.796 124 K CB 2.046 34.334 32.500 -0.354 0.000 1.216 124 K HN 0.660 nan 8.250 nan 0.000 0.432 125 L N 3.260 124.104 121.223 -0.631 0.000 2.362 125 L HA 0.822 5.162 4.340 -0.000 0.000 0.275 125 L C -1.333 175.512 176.870 -0.041 0.000 0.998 125 L CA -0.108 54.616 54.840 -0.193 0.000 0.820 125 L CB 1.699 43.833 42.059 0.125 0.000 1.270 125 L HN 0.771 nan 8.230 nan 0.000 0.415 132 F N -0.398 119.600 119.950 0.080 0.000 3.410 132 F HA 0.808 5.335 4.527 -0.001 0.000 0.328 132 F C -2.276 173.616 175.800 0.152 0.000 1.099 132 F CA -1.417 56.631 58.000 0.079 0.000 0.841 132 F CB 0.744 39.740 39.000 -0.006 0.000 1.527 132 F HN 0.704 nan 8.300 nan 0.000 0.478 133 F N -0.115 119.651 119.950 -0.307 0.000 2.688 133 F HA 0.976 5.503 4.527 -0.001 0.000 0.308 133 F C -1.275 174.438 175.800 -0.145 0.000 1.117 133 F CA -0.901 56.778 58.000 -0.534 0.000 0.976 133 F CB 1.258 40.030 39.000 -0.381 0.000 1.291 133 F HN 1.313 nan 8.300 nan 0.000 0.439 134 A N 2.440 125.184 122.820 -0.126 0.000 2.594 134 A HA 0.912 5.232 4.320 -0.000 0.000 0.291 134 A C -2.041 175.654 177.584 0.184 0.000 1.105 134 A CA -0.894 51.170 52.037 0.044 0.000 0.694 134 A CB 1.665 20.809 19.000 0.241 0.000 1.291 134 A HN 0.800 nan 8.150 nan 0.000 0.410 135 I N 0.482 121.213 120.570 0.269 0.000 2.647 135 I HA 0.632 4.802 4.170 -0.000 0.000 0.295 135 I C 0.186 176.543 176.117 0.401 0.000 1.078 135 I CA -0.179 61.359 61.300 0.396 0.000 1.048 135 I CB 2.593 40.879 38.000 0.476 0.000 1.239 135 I HN 0.781 nan 8.210 nan 0.000 0.421 136 T N 2.268 116.956 114.554 0.224 0.000 2.907 136 T HA 0.801 5.151 4.350 -0.000 0.000 0.292 136 T C -0.845 173.577 174.700 -0.464 0.000 1.043 136 T CA -0.661 61.339 62.100 -0.166 0.000 1.003 136 T CB 1.923 70.568 68.868 -0.371 0.000 1.084 136 T HN 0.446 nan 8.240 nan 0.000 0.483 137 I N 2.597 122.708 120.570 -0.765 0.000 2.437 137 I HA 0.478 4.648 4.170 -0.000 0.000 0.279 137 I C -1.601 174.352 176.117 -0.274 0.000 1.028 137 I CA -1.141 59.800 61.300 -0.599 0.000 1.142 137 I CB 0.111 37.562 38.000 -0.916 0.000 1.266 137 I HN 0.647 nan 8.210 nan 0.000 0.461 138 Y N 4.927 125.155 120.300 -0.119 0.000 2.326 138 Y HA 0.671 5.221 4.550 0.000 0.000 0.333 138 Y C 1.103 177.158 175.900 0.259 0.000 1.240 138 Y CA -0.516 57.581 58.100 -0.004 0.000 1.365 138 Y CB 1.395 39.658 38.460 -0.329 0.000 1.289 138 Y HN 0.638 nan 8.280 nan 0.000 0.548 139 G N 2.130 111.341 108.800 0.685 0.000 2.687 139 G HA2 0.340 4.300 3.960 -0.000 0.000 0.301 139 G HA3 0.340 4.300 3.960 -0.000 0.000 0.301 139 G C 0.123 175.365 174.900 0.572 0.000 1.416 139 G CA -0.794 44.673 45.100 0.611 0.000 1.005 139 G HN 0.448 nan 8.290 nan 0.000 0.509 140 R N 0.275 120.982 120.500 0.344 0.000 2.152 140 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 140 R C 1.480 177.929 176.300 0.247 0.000 1.117 140 R CA 1.243 57.362 56.100 0.031 0.000 0.981 140 R CB -0.533 29.679 30.300 -0.147 0.000 0.870 140 R HN 0.694 nan 8.270 nan 0.000 0.451 141 T N -2.593 112.100 114.554 0.233 0.000 2.950 141 T HA 0.368 4.718 4.350 -0.000 0.000 0.288 141 T C 0.638 175.332 174.700 -0.010 0.000 1.035 141 T CA -0.901 61.255 62.100 0.094 0.000 1.028 141 T CB 2.104 71.003 68.868 0.051 0.000 1.109 141 T HN -0.129 nan 8.240 nan 0.000 0.514 142 K N 0.164 120.397 120.400 -0.277 0.000 2.525 142 K HA 0.147 4.467 4.320 -0.000 0.000 0.192 142 K C 0.282 176.840 176.600 -0.070 0.000 1.029 142 K CA 0.576 56.682 56.287 -0.301 0.000 1.029 142 K CB 0.085 32.346 32.500 -0.399 0.000 0.814 142 K HN 0.610 nan 8.250 nan 0.000 0.503 143 E N 0.221 120.418 120.200 -0.006 0.000 2.408 143 E HA 0.501 4.851 4.350 -0.000 0.000 0.275 143 E C -1.117 175.529 176.600 0.076 0.000 0.935 143 E CA -0.700 55.720 56.400 0.033 0.000 0.775 143 E CB 2.302 32.007 29.700 0.009 0.000 1.277 143 E HN -0.093 nan 8.360 nan 0.000 0.455 144 L N 0.599 121.869 121.223 0.078 0.000 2.415 144 L HA 0.618 4.958 4.340 -0.000 0.000 0.256 144 L C -0.601 176.304 176.870 0.059 0.000 1.010 144 L CA -1.311 53.587 54.840 0.096 0.000 0.826 144 L CB 1.922 44.057 42.059 0.127 0.000 1.405 144 L HN 0.657 nan 8.230 nan 0.000 0.410 145 A N 0.580 123.437 122.820 0.062 0.000 2.561 145 A HA 0.152 4.472 4.320 -0.000 0.000 0.251 145 A C 1.373 178.966 177.584 0.015 0.000 1.062 145 A CA 0.544 52.603 52.037 0.036 0.000 0.761 145 A CB 0.147 19.172 19.000 0.043 0.000 0.986 145 A HN 0.953 nan 8.150 nan 0.000 0.510 146 S N 2.074 117.773 115.700 -0.001 0.000 2.413 146 S HA -0.287 4.183 4.470 -0.000 0.000 0.237 146 S C 1.260 175.854 174.600 -0.010 0.000 1.044 146 S CA 2.067 60.254 58.200 -0.022 0.000 1.024 146 S CB -0.474 62.709 63.200 -0.027 0.000 0.829 146 S HN 0.826 nan 8.310 nan 0.000 0.475 147 E N 1.071 121.272 120.200 0.000 0.000 2.112 147 E HA 0.097 4.447 4.350 -0.000 0.000 0.190 147 E C 2.126 178.724 176.600 -0.003 0.000 0.979 147 E CA 0.985 57.386 56.400 0.003 0.000 0.814 147 E CB -0.305 29.398 29.700 0.005 0.000 0.762 147 E HN 0.515 nan 8.360 nan 0.000 0.460 148 L N 1.084 122.295 121.223 -0.020 0.000 2.083 148 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 148 L C 2.274 179.135 176.870 -0.015 0.000 1.083 148 L CA 1.288 56.076 54.840 -0.086 0.000 0.752 148 L CB -0.317 41.677 42.059 -0.109 0.000 0.899 148 L HN 0.053 nan 8.230 nan 0.000 0.433 149 K N -0.083 120.356 120.400 0.065 0.000 2.116 149 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 149 K C 1.927 178.680 176.600 0.254 0.000 1.052 149 K CA 0.911 57.325 56.287 0.212 0.000 0.952 149 K CB -0.040 32.540 32.500 0.133 0.000 0.729 149 K HN 0.345 nan 8.250 nan 0.000 0.446 150 E N 1.028 121.297 120.200 0.115 0.000 2.118 150 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 150 E C 1.664 178.332 176.600 0.115 0.000 0.992 150 E CA 0.907 57.365 56.400 0.096 0.000 0.804 150 E CB -0.054 29.670 29.700 0.041 0.000 0.741 150 E HN 0.313 nan 8.360 nan 0.000 0.458 151 N N 0.486 119.248 118.700 0.103 0.000 2.244 151 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 151 N C 1.681 177.307 175.510 0.193 0.000 1.016 151 N CA 0.792 53.900 53.050 0.097 0.000 0.866 151 N CB -0.332 38.167 38.487 0.021 0.000 0.980 151 N HN 0.191 nan 8.380 nan 0.000 0.430 152 F N 2.109 122.117 119.950 0.097 0.000 2.075 152 F HA -0.057 4.470 4.527 0.001 0.000 0.297 152 F C 2.220 178.141 175.800 0.203 0.000 1.113 152 F CA 1.045 59.148 58.000 0.171 0.000 1.218 152 F CB -0.152 38.949 39.000 0.167 0.000 0.984 152 F HN -0.150 nan 8.300 nan 0.000 0.472 153 I N 0.543 121.123 120.570 0.017 0.000 2.208 153 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 153 I C 2.502 178.570 176.117 -0.082 0.000 1.097 153 I CA 1.530 62.771 61.300 -0.098 0.000 1.363 153 I CB -0.575 37.493 38.000 0.114 0.000 1.051 153 I HN 0.178 nan 8.210 nan 0.000 0.413 154 R N -0.059 120.453 120.500 0.021 0.000 2.081 154 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 154 R C 2.339 178.675 176.300 0.061 0.000 1.131 154 R CA 1.578 57.702 56.100 0.039 0.000 0.960 154 R CB -0.476 29.865 30.300 0.068 0.000 0.856 154 R HN 0.257 nan 8.270 nan 0.000 0.436 155 F N 1.470 121.381 119.950 -0.064 0.000 2.186 155 F HA -0.088 4.439 4.527 0.001 0.000 0.299 155 F C 2.089 177.844 175.800 -0.075 0.000 1.090 155 F CA 1.118 59.090 58.000 -0.048 0.000 1.307 155 F CB -0.231 38.771 39.000 0.004 0.000 1.019 155 F HN -0.160 nan 8.300 nan 0.000 0.489 156 S N 0.561 116.055 115.700 -0.343 0.000 2.356 156 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 156 S C 1.971 176.414 174.600 -0.262 0.000 1.032 156 S CA 1.445 59.396 58.200 -0.416 0.000 1.005 156 S CB -0.277 62.623 63.200 -0.500 0.000 0.867 156 S HN 0.370 nan 8.310 nan 0.000 0.449 157 K N 1.485 121.780 120.400 -0.174 0.000 2.009 157 K HA -0.111 4.209 4.320 -0.000 0.000 0.210 157 K C 2.515 179.055 176.600 -0.100 0.000 1.049 157 K CA 1.659 57.886 56.287 -0.100 0.000 0.929 157 K CB -0.476 31.992 32.500 -0.054 0.000 0.714 157 K HN 0.489 nan 8.250 nan 0.000 0.440 158 S N 1.122 116.760 115.700 -0.103 0.000 2.462 158 S HA -0.121 4.349 4.470 -0.000 0.000 0.243 158 S C 1.623 176.137 174.600 -0.143 0.000 1.003 158 S CA 0.974 59.123 58.200 -0.084 0.000 0.970 158 S CB -0.373 62.817 63.200 -0.017 0.000 0.762 158 S HN 0.243 nan 8.310 nan 0.000 0.510 159 L N 0.574 121.665 121.223 -0.221 0.000 2.628 159 L HA 0.354 4.693 4.340 -0.000 0.000 0.229 159 L C 1.692 178.522 176.870 -0.066 0.000 1.137 159 L CA 0.310 55.028 54.840 -0.202 0.000 0.909 159 L CB -0.379 41.514 42.059 -0.277 0.000 1.137 159 L HN 0.603 nan 8.230 nan 0.000 0.470 160 G N 0.644 109.410 108.800 -0.057 0.000 2.141 160 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.231 160 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.231 160 G C 0.024 174.913 174.900 -0.019 0.000 0.984 160 G CA -0.413 44.675 45.100 -0.020 0.000 0.660 160 G HN 0.205 nan 8.290 nan 0.000 0.525 161 L N 2.398 123.598 121.223 -0.039 0.000 2.262 161 L HA 0.414 4.754 4.340 -0.000 0.000 0.288 161 L C -1.565 175.285 176.870 -0.034 0.000 1.035 161 L CA -2.125 52.669 54.840 -0.078 0.000 0.820 161 L CB 1.489 43.491 42.059 -0.096 0.000 1.204 161 L HN -0.029 nan 8.230 nan 0.000 0.424 162 P HA 0.081 nan 4.420 nan 0.000 0.274 162 P C 0.209 177.558 177.300 0.081 0.000 1.256 162 P CA -0.378 62.758 63.100 0.060 0.000 0.795 162 P CB 1.060 32.819 31.700 0.097 0.000 1.038 163 E N 0.709 120.942 120.200 0.055 0.000 2.160 163 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 163 E C 1.433 178.059 176.600 0.044 0.000 0.991 163 E CA 1.125 57.557 56.400 0.053 0.000 0.810 163 E CB -0.314 29.419 29.700 0.054 0.000 0.742 163 E HN 0.556 nan 8.360 nan 0.000 0.466 164 N N 0.478 119.190 118.700 0.021 0.000 2.571 164 N HA -0.149 4.591 4.740 -0.000 0.000 0.189 164 N C 0.774 176.155 175.510 -0.215 0.000 1.154 164 N CA 0.719 53.723 53.050 -0.078 0.000 0.907 164 N CB -0.153 38.266 38.487 -0.113 0.000 0.977 164 N HN 0.301 nan 8.380 nan 0.000 0.449 165 H N 0.017 119.063 119.070 -0.040 0.000 2.505 165 H HA 0.397 4.953 4.556 -0.001 0.000 0.286 165 H C -0.154 175.123 175.328 -0.086 0.000 1.072 165 H CA -0.153 55.853 56.048 -0.070 0.000 1.141 165 H CB 0.811 30.518 29.762 -0.092 0.000 1.550 165 H HN 0.192 nan 8.280 nan 0.000 0.547 166 I N 1.609 122.175 120.570 -0.007 0.000 2.533 166 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 166 I C -0.284 175.792 176.117 -0.069 0.000 1.056 166 I CA -1.131 60.132 61.300 -0.062 0.000 1.057 166 I CB 2.507 40.469 38.000 -0.063 0.000 1.240 166 I HN -0.206 nan 8.210 nan 0.000 0.423 167 V N 2.023 121.833 119.914 -0.174 0.000 2.962 167 V HA 0.630 4.750 4.120 -0.000 0.000 0.313 167 V C -1.355 174.518 176.094 -0.368 0.000 1.099 167 V CA -0.739 61.495 62.300 -0.111 0.000 0.971 167 V CB 2.216 34.028 31.823 -0.019 0.000 1.028 167 V HN 0.490 nan 8.190 nan 0.000 0.430 168 F N 2.290 122.308 119.950 0.113 0.000 2.434 168 F HA 0.643 5.169 4.527 -0.001 0.000 0.367 168 F C -2.277 173.574 175.800 0.085 0.000 1.093 168 F CA -2.108 55.955 58.000 0.105 0.000 1.085 168 F CB 1.462 40.520 39.000 0.097 0.000 1.322 168 F HN 0.356 nan 8.300 nan 0.000 0.452 169 P HA -0.049 nan 4.420 nan 0.000 0.263 169 P C -0.361 177.026 177.300 0.144 0.000 1.175 169 P CA 0.031 63.221 63.100 0.150 0.000 0.761 169 P CB 0.560 32.356 31.700 0.160 0.000 0.794 170 V N 6.815 126.797 119.914 0.114 0.000 2.508 170 V HA 0.116 4.236 4.120 -0.000 0.000 0.281 170 V C -1.868 174.265 176.094 0.066 0.000 1.041 170 V CA -1.356 60.995 62.300 0.084 0.000 1.016 170 V CB 0.495 32.357 31.823 0.065 0.000 0.984 170 V HN 0.555 nan 8.190 nan 0.000 0.478 171 P HA 0.206 nan 4.420 nan 0.000 0.267 171 P C -0.358 176.944 177.300 0.004 0.000 1.209 171 P CA 0.341 63.441 63.100 0.000 0.000 0.763 171 P CB 0.320 31.999 31.700 -0.035 0.000 0.816 172 I N -0.598 119.978 120.570 0.010 0.000 3.002 172 I HA 0.541 4.711 4.170 -0.000 0.000 0.310 172 I C -0.115 176.009 176.117 0.011 0.000 1.087 172 I CA -0.782 60.529 61.300 0.018 0.000 1.017 172 I CB 2.490 40.514 38.000 0.040 0.000 1.226 172 I HN -0.035 nan 8.210 nan 0.000 0.443 173 D N 0.826 121.235 120.400 0.015 0.000 2.423 173 D HA 0.093 4.733 4.640 -0.000 0.000 0.208 173 D C 0.006 176.328 176.300 0.036 0.000 1.068 173 D CA 0.573 54.584 54.000 0.018 0.000 0.860 173 D CB 0.459 41.264 40.800 0.008 0.000 0.992 173 D HN 0.556 nan 8.370 nan 0.000 0.504 174 Q N -0.246 119.577 119.800 0.038 0.000 2.279 174 Q HA 0.260 4.600 4.340 -0.000 0.000 0.256 174 Q C 0.554 176.586 176.000 0.053 0.000 0.937 174 Q CA -0.196 55.632 55.803 0.042 0.000 0.933 174 Q CB 1.645 30.403 28.738 0.033 0.000 1.189 174 Q HN 0.168 nan 8.270 nan 0.000 0.417 175 c N 0.474 119.110 118.600 0.059 0.000 5.680 175 c HA -0.239 4.331 4.570 -0.000 0.000 0.311 175 c C 1.485 175.603 174.090 0.047 0.000 2.274 175 c CA 0.986 57.349 56.329 0.056 0.000 2.047 175 c CB -2.565 39.961 42.510 0.026 0.000 2.998 175 c HN 0.975 nan 8.230 nan 0.000 0.380 176 I N -1.522 119.105 120.570 0.095 0.000 3.883 176 I HA 0.283 4.453 4.170 -0.000 0.000 0.326 176 I C 0.490 176.740 176.117 0.222 0.000 1.283 176 I CA 0.216 61.609 61.300 0.157 0.000 1.161 176 I CB -0.182 38.002 38.000 0.307 0.000 1.012 176 I HN 0.247 nan 8.210 nan 0.000 0.421 177 D N 0.000 120.497 120.400 0.162 0.000 6.856 177 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 177 D CA 0.000 54.094 54.000 0.156 0.000 0.868 177 D CB 0.000 40.862 40.800 0.104 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683