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 1muq_1_D DATA FIRST_RESID 2 DATA SEQUENCE NcPLDWLPMN GLcYKIFNQL KTWEDAEMFc RKYKPGcHLA SFHRYGESLE DATA SEQUENCE IAEYISDYHK GQENVWIGLR DKKKDFSWEW TDRSCTDYLT WDKNQPDHYQ DATA SEQUENCE NKEFcVELVS LTGYRLWNDQ VcESKDAFLc QcKF 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.443 175.510 -0.112 0.000 1.280 2 N CA 0.000 53.013 53.050 -0.062 0.000 0.885 2 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 3 c N 1.741 120.239 118.600 -0.169 0.000 3.259 3 c HA 0.675 5.244 4.570 -0.001 0.000 0.328 3 c C -2.176 171.691 174.090 -0.372 0.000 1.425 3 c CA -0.856 55.259 56.329 -0.356 0.000 1.465 3 c CB 1.218 43.580 42.510 -0.248 0.000 1.890 3 c HN 0.566 nan 8.230 nan 0.000 0.450 4 P HA 0.216 nan 4.420 nan 0.000 0.272 4 P C 0.367 177.620 177.300 -0.078 0.000 1.230 4 P CA -0.237 62.672 63.100 -0.318 0.000 0.788 4 P CB 0.338 31.796 31.700 -0.403 0.000 0.949 5 L N 1.632 122.839 121.223 -0.027 0.000 2.353 5 L HA -0.124 4.215 4.340 -0.001 0.000 0.220 5 L C 1.393 178.275 176.870 0.020 0.000 1.133 5 L CA 1.748 56.587 54.840 -0.002 0.000 0.798 5 L CB -1.375 40.685 42.059 0.002 0.000 0.922 5 L HN 0.472 nan 8.230 nan 0.000 0.445 6 D N -3.667 116.782 120.400 0.081 0.000 2.340 6 D HA -0.082 4.557 4.640 -0.001 0.000 0.217 6 D C 0.262 176.473 176.300 -0.148 0.000 1.081 6 D CA -0.236 53.758 54.000 -0.010 0.000 0.842 6 D CB -0.101 40.699 40.800 0.000 0.000 0.934 6 D HN 0.107 nan 8.370 nan 0.000 0.511 7 W N 0.601 121.764 121.300 -0.228 0.000 2.578 7 W HA 0.483 5.142 4.660 -0.001 0.000 0.353 7 W C -0.256 176.051 176.519 -0.353 0.000 1.088 7 W CA -1.163 56.021 57.345 -0.269 0.000 1.235 7 W CB 0.999 30.337 29.460 -0.204 0.000 1.362 7 W HN -0.227 nan 8.180 nan 0.000 0.592 8 L N 5.151 126.211 121.223 -0.272 0.000 2.261 8 L HA 0.511 4.850 4.340 -0.001 0.000 0.289 8 L C -2.508 174.334 176.870 -0.046 0.000 1.059 8 L CA -1.975 52.648 54.840 -0.362 0.000 0.816 8 L CB 0.333 41.905 42.059 -0.812 0.000 1.191 8 L HN 0.040 nan 8.230 nan 0.000 0.431 9 P HA 0.379 nan 4.420 nan 0.000 0.281 9 P C -1.106 176.212 177.300 0.030 0.000 1.252 9 P CA -0.167 62.945 63.100 0.020 0.000 0.778 9 P CB 0.900 32.589 31.700 -0.018 0.000 0.895 10 M N 3.142 122.805 119.600 0.104 0.000 2.310 10 M HA 0.232 4.712 4.480 -0.001 0.000 0.242 10 M C -0.999 175.363 176.300 0.104 0.000 1.000 10 M CA -0.358 54.982 55.300 0.067 0.000 0.970 10 M CB 0.955 33.535 32.600 -0.034 0.000 2.191 10 M HN 0.256 nan 8.290 nan 0.000 0.470 11 N N 3.566 122.290 118.700 0.040 0.000 2.705 11 N HA -0.201 4.538 4.740 -0.001 0.000 0.255 11 N C 0.671 176.208 175.510 0.045 0.000 1.008 11 N CA 1.758 54.829 53.050 0.036 0.000 0.742 11 N CB -1.186 37.319 38.487 0.030 0.000 0.906 11 N HN 1.256 nan 8.380 nan 0.000 0.541 12 G N -1.812 107.008 108.800 0.033 0.000 2.320 12 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.242 12 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.242 12 G C 0.106 175.014 174.900 0.013 0.000 1.033 12 G CA 0.624 45.736 45.100 0.019 0.000 0.620 12 G HN 0.414 nan 8.290 nan 0.000 0.517 13 L N -0.063 121.178 121.223 0.030 0.000 2.298 13 L HA 0.768 5.107 4.340 -0.001 0.000 0.268 13 L C 0.183 177.027 176.870 -0.043 0.000 1.010 13 L CA -1.168 53.635 54.840 -0.062 0.000 0.812 13 L CB 2.055 43.993 42.059 -0.203 0.000 1.331 13 L HN 0.245 nan 8.230 nan 0.000 0.450 14 c N -0.288 118.220 118.600 -0.153 0.000 2.498 14 c HA 0.677 5.246 4.570 -0.001 0.000 0.316 14 c C -0.757 173.333 174.090 -0.001 0.000 1.209 14 c CA -0.911 55.462 56.329 0.073 0.000 1.518 14 c CB 0.948 43.572 42.510 0.191 0.000 2.147 14 c HN 0.429 nan 8.230 nan 0.000 0.483 15 Y N 0.708 121.158 120.300 0.249 0.000 2.562 15 Y HA 0.759 5.309 4.550 -0.001 0.000 0.343 15 Y C 0.102 175.836 175.900 -0.277 0.000 1.025 15 Y CA -0.948 57.191 58.100 0.064 0.000 1.082 15 Y CB 1.403 39.757 38.460 -0.177 0.000 1.264 15 Y HN 0.581 nan 8.280 nan 0.000 0.478 16 K N 2.207 122.440 120.400 -0.279 0.000 2.579 16 K HA 0.443 4.762 4.320 -0.001 0.000 0.257 16 K C -2.070 174.279 176.600 -0.418 0.000 0.950 16 K CA -0.633 55.265 56.287 -0.649 0.000 0.862 16 K CB 1.247 32.631 32.500 -1.860 0.000 1.317 16 K HN 0.626 nan 8.250 nan 0.000 0.436 17 I N 1.204 121.584 120.570 -0.316 0.000 2.428 17 I HA 0.441 4.611 4.170 -0.001 0.000 0.289 17 I C -0.616 175.099 176.117 -0.670 0.000 1.019 17 I CA -0.044 61.023 61.300 -0.389 0.000 1.351 17 I CB 0.024 37.775 38.000 -0.415 0.000 1.412 17 I HN 0.245 nan 8.210 nan 0.000 0.513 18 F N 3.724 123.243 119.950 -0.718 0.000 2.450 18 F HA 0.477 5.003 4.527 -0.001 0.000 0.332 18 F C 1.323 176.780 175.800 -0.573 0.000 1.093 18 F CA -0.499 57.056 58.000 -0.742 0.000 1.003 18 F CB 1.228 39.476 39.000 -1.253 0.000 1.151 18 F HN 0.452 nan 8.300 nan 0.000 0.474 19 N N 1.214 119.822 118.700 -0.154 0.000 2.336 19 N HA -0.009 4.730 4.740 -0.001 0.000 0.189 19 N C -0.345 175.180 175.510 0.024 0.000 1.113 19 N CA 0.173 53.218 53.050 -0.008 0.000 0.858 19 N CB 0.219 38.713 38.487 0.012 0.000 0.970 19 N HN 0.690 nan 8.380 nan 0.000 0.471 20 Q N 1.064 120.868 119.800 0.007 0.000 2.293 20 Q HA 0.245 4.584 4.340 -0.001 0.000 0.263 20 Q C -0.078 176.037 176.000 0.192 0.000 1.002 20 Q CA 0.057 55.909 55.803 0.082 0.000 0.910 20 Q CB 1.212 29.974 28.738 0.040 0.000 1.185 20 Q HN 0.144 nan 8.270 nan 0.000 0.401 21 L N 3.596 124.909 121.223 0.150 0.000 2.410 21 L HA 0.275 4.614 4.340 -0.001 0.000 0.273 21 L C 0.145 177.126 176.870 0.185 0.000 1.152 21 L CA 0.416 55.363 54.840 0.178 0.000 0.855 21 L CB 0.212 42.342 42.059 0.118 0.000 1.129 21 L HN 0.552 nan 8.230 nan 0.000 0.463 22 K N 0.769 121.318 120.400 0.248 0.000 2.556 22 K HA 0.365 4.684 4.320 -0.001 0.000 0.274 22 K C -0.594 176.221 176.600 0.357 0.000 0.966 22 K CA -0.848 55.543 56.287 0.173 0.000 0.865 22 K CB 2.098 34.564 32.500 -0.057 0.000 1.444 22 K HN 0.641 nan 8.250 nan 0.000 0.433 23 T N -2.398 112.290 114.554 0.224 0.000 2.766 23 T HA 0.020 4.370 4.350 -0.001 0.000 0.295 23 T C 0.948 175.594 174.700 -0.089 0.000 1.024 23 T CA -0.324 61.938 62.100 0.269 0.000 1.018 23 T CB 0.515 69.464 68.868 0.135 0.000 1.002 23 T HN 0.792 nan 8.240 nan 0.000 0.532 24 W N 0.906 121.713 121.300 -0.822 0.000 2.335 24 W HA -0.133 4.527 4.660 -0.001 0.000 0.311 24 W C 2.481 178.650 176.519 -0.584 0.000 1.213 24 W CA 1.751 58.287 57.345 -1.349 0.000 1.274 24 W CB -0.163 28.415 29.460 -1.470 0.000 1.148 24 W HN 1.023 nan 8.180 nan 0.000 0.498 25 E N -0.095 120.097 120.200 -0.014 0.000 2.070 25 E HA -0.294 4.056 4.350 -0.001 0.000 0.197 25 E C 1.682 178.140 176.600 -0.235 0.000 1.004 25 E CA 1.988 58.381 56.400 -0.012 0.000 0.805 25 E CB -0.420 29.324 29.700 0.073 0.000 0.744 25 E HN 0.231 nan 8.360 nan 0.000 0.451 26 D N -0.072 120.198 120.400 -0.217 0.000 2.183 26 D HA -0.082 4.558 4.640 -0.001 0.000 0.203 26 D C 1.809 177.859 176.300 -0.417 0.000 0.969 26 D CA 1.044 54.911 54.000 -0.222 0.000 0.842 26 D CB -0.116 40.610 40.800 -0.124 0.000 0.957 26 D HN 0.307 nan 8.370 nan 0.000 0.484 27 A N 1.300 123.731 122.820 -0.648 0.000 1.877 27 A HA -0.184 4.135 4.320 -0.001 0.000 0.216 27 A C 2.145 179.267 177.584 -0.770 0.000 1.186 27 A CA 1.202 52.589 52.037 -1.083 0.000 0.620 27 A CB -0.308 18.154 19.000 -0.897 0.000 0.822 27 A HN -0.007 nan 8.150 nan 0.000 0.443 28 E N -0.543 119.194 120.200 -0.771 0.000 2.051 28 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 28 E C 2.020 178.433 176.600 -0.313 0.000 0.991 28 E CA 1.172 57.225 56.400 -0.577 0.000 0.799 28 E CB -0.298 28.940 29.700 -0.769 0.000 0.748 28 E HN 0.447 nan 8.360 nan 0.000 0.449 29 M N -0.564 118.873 119.600 -0.271 0.000 2.229 29 M HA -0.111 4.368 4.480 -0.001 0.000 0.264 29 M C 2.173 178.398 176.300 -0.125 0.000 1.063 29 M CA 0.830 56.034 55.300 -0.160 0.000 1.114 29 M CB -1.013 31.517 32.600 -0.116 0.000 1.387 29 M HN 0.078 nan 8.290 nan 0.000 0.420 30 F N 0.191 119.964 119.950 -0.295 0.000 2.128 30 F HA -0.189 4.337 4.527 -0.001 0.000 0.295 30 F C 2.434 178.140 175.800 -0.156 0.000 1.100 30 F CA 1.438 59.304 58.000 -0.223 0.000 1.260 30 F CB -0.409 38.398 39.000 -0.322 0.000 1.009 30 F HN 0.099 nan 8.300 nan 0.000 0.476 31 c N 1.388 120.009 118.600 0.034 0.000 2.413 31 c HA -0.159 4.410 4.570 -0.001 0.000 0.276 31 c C 2.840 176.866 174.090 -0.107 0.000 1.248 31 c CA 0.978 57.313 56.329 0.010 0.000 1.742 31 c CB -1.237 41.298 42.510 0.043 0.000 2.017 31 c HN 0.421 nan 8.230 nan 0.000 0.481 32 R N 0.856 121.246 120.500 -0.183 0.000 2.096 32 R HA -0.063 4.276 4.340 -0.001 0.000 0.235 32 R C 1.694 177.872 176.300 -0.203 0.000 1.127 32 R CA 0.905 56.858 56.100 -0.246 0.000 0.968 32 R CB -0.255 29.911 30.300 -0.223 0.000 0.861 32 R HN 0.488 nan 8.270 nan 0.000 0.440 33 K N -0.221 120.053 120.400 -0.209 0.000 2.404 33 K HA -0.010 4.309 4.320 -0.001 0.000 0.194 33 K C 1.359 177.793 176.600 -0.276 0.000 1.023 33 K CA 0.157 56.309 56.287 -0.225 0.000 1.094 33 K CB -0.061 32.308 32.500 -0.217 0.000 0.841 33 K HN 0.251 nan 8.250 nan 0.000 0.523 34 Y N 2.296 122.357 120.300 -0.398 0.000 2.130 34 Y HA -0.164 4.385 4.550 -0.001 0.000 0.287 34 Y C 0.552 176.339 175.900 -0.189 0.000 1.124 34 Y CA 1.284 59.175 58.100 -0.350 0.000 1.118 34 Y CB 0.424 38.737 38.460 -0.245 0.000 0.994 34 Y HN -0.042 nan 8.280 nan 0.000 0.497 35 K N 0.252 120.591 120.400 -0.100 0.000 2.562 35 K HA 0.359 4.678 4.320 -0.001 0.000 0.267 35 K C -3.222 173.260 176.600 -0.197 0.000 0.938 35 K CA -2.044 54.122 56.287 -0.203 0.000 0.840 35 K CB 2.201 34.575 32.500 -0.210 0.000 1.390 35 K HN -0.202 nan 8.250 nan 0.000 0.428 36 P HA 0.087 nan 4.420 nan 0.000 0.267 36 P C 0.319 177.486 177.300 -0.222 0.000 1.205 36 P CA 1.173 64.160 63.100 -0.188 0.000 0.765 36 P CB 0.717 32.330 31.700 -0.146 0.000 0.828 37 G N 1.565 110.234 108.800 -0.218 0.000 2.138 37 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.193 37 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.193 37 G C -0.091 174.676 174.900 -0.221 0.000 0.998 37 G CA -0.349 44.636 45.100 -0.192 0.000 0.668 37 G HN 0.673 nan 8.290 nan 0.000 0.516 38 c N -0.244 118.174 118.600 -0.304 0.000 2.454 38 c HA 1.004 5.573 4.570 -0.001 0.000 0.336 38 c C 0.279 174.126 174.090 -0.406 0.000 1.189 38 c CA -0.576 55.618 56.329 -0.225 0.000 1.877 38 c CB 1.298 43.744 42.510 -0.107 0.000 2.348 38 c HN 0.602 nan 8.230 nan 0.000 0.508 39 H N -1.100 117.964 119.070 -0.010 0.000 2.933 39 H HA 0.517 5.072 4.556 -0.001 0.000 0.310 39 H C -0.939 174.415 175.328 0.042 0.000 1.351 39 H CA -0.812 55.239 56.048 0.004 0.000 1.137 39 H CB 0.481 30.263 29.762 0.033 0.000 1.853 39 H HN 0.468 nan 8.280 nan 0.000 0.539 40 L N 1.264 122.601 121.223 0.189 0.000 2.461 40 L HA 0.384 4.724 4.340 -0.001 0.000 0.272 40 L C 0.595 177.604 176.870 0.232 0.000 1.197 40 L CA -0.505 54.444 54.840 0.181 0.000 0.836 40 L CB 0.474 42.582 42.059 0.081 0.000 1.105 40 L HN 0.704 nan 8.230 nan 0.000 0.477 41 A N 2.559 125.518 122.820 0.232 0.000 2.466 41 A HA 0.381 4.700 4.320 -0.001 0.000 0.238 41 A C 0.168 177.764 177.584 0.019 0.000 1.074 41 A CA -0.014 52.115 52.037 0.155 0.000 0.774 41 A CB 0.179 19.311 19.000 0.220 0.000 1.015 41 A HN 0.729 nan 8.150 nan 0.000 0.498 42 S N 0.312 115.808 115.700 -0.341 0.000 2.526 42 S HA 0.824 5.293 4.470 -0.001 0.000 0.293 42 S C -0.887 173.014 174.600 -1.166 0.000 1.092 42 S CA -0.614 56.845 58.200 -1.234 0.000 0.980 42 S CB 0.985 63.410 63.200 -1.291 0.000 1.048 42 S HN 0.421 nan 8.310 nan 0.000 0.483 43 F N 1.281 120.472 119.950 -1.265 0.000 2.492 43 F HA 0.552 5.078 4.527 -0.001 0.000 0.327 43 F C 1.234 176.712 175.800 -0.538 0.000 1.079 43 F CA -0.828 56.895 58.000 -0.461 0.000 0.967 43 F CB 1.629 40.845 39.000 0.361 0.000 1.169 43 F HN 0.729 nan 8.300 nan 0.000 0.472 44 H N 1.034 120.187 119.070 0.140 0.000 3.540 44 H HA 0.229 4.784 4.556 -0.001 0.000 0.259 44 H C -0.439 174.771 175.328 -0.196 0.000 1.197 44 H CA -0.011 56.100 56.048 0.105 0.000 1.136 44 H CB 0.819 30.610 29.762 0.049 0.000 1.605 44 H HN 0.563 nan 8.280 nan 0.000 0.657 45 R N -0.687 119.488 120.500 -0.542 0.000 2.634 45 R HA 0.058 4.397 4.340 -0.001 0.000 0.263 45 R C -0.339 175.554 176.300 -0.679 0.000 1.060 45 R CA -0.734 55.021 56.100 -0.575 0.000 0.898 45 R CB 0.545 30.749 30.300 -0.159 0.000 1.253 45 R HN -0.131 nan 8.270 nan 0.000 0.461 46 Y N 2.559 122.548 120.300 -0.519 0.000 2.193 46 Y HA -0.143 4.406 4.550 -0.001 0.000 0.285 46 Y C 1.990 177.862 175.900 -0.047 0.000 1.166 46 Y CA 2.725 60.745 58.100 -0.133 0.000 1.181 46 Y CB -0.537 37.941 38.460 0.030 0.000 0.976 46 Y HN 0.935 nan 8.280 nan 0.000 0.520 47 G N -0.168 108.547 108.800 -0.142 0.000 2.476 47 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.218 47 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.218 47 G C 1.522 176.319 174.900 -0.171 0.000 1.164 47 G CA 1.149 46.141 45.100 -0.180 0.000 0.768 47 G HN 0.546 nan 8.290 nan 0.000 0.560 48 E N 0.485 120.612 120.200 -0.122 0.000 2.118 48 E HA -0.099 4.250 4.350 -0.001 0.000 0.195 48 E C 2.929 179.587 176.600 0.097 0.000 0.992 48 E CA 1.137 57.481 56.400 -0.093 0.000 0.804 48 E CB -0.145 29.463 29.700 -0.154 0.000 0.741 48 E HN 0.380 nan 8.360 nan 0.000 0.458 49 S N 1.146 116.995 115.700 0.249 0.000 2.359 49 S HA -0.158 4.311 4.470 -0.001 0.000 0.224 49 S C 2.047 176.733 174.600 0.143 0.000 1.035 49 S CA 0.973 59.391 58.200 0.364 0.000 1.018 49 S CB -0.239 63.118 63.200 0.262 0.000 0.876 49 S HN 0.192 nan 8.310 nan 0.000 0.448 50 L N 0.851 122.016 121.223 -0.096 0.000 2.027 50 L HA -0.117 4.222 4.340 -0.001 0.000 0.206 50 L C 2.716 179.579 176.870 -0.012 0.000 1.074 50 L CA 1.512 56.290 54.840 -0.104 0.000 0.745 50 L CB -0.580 41.320 42.059 -0.265 0.000 0.898 50 L HN 0.302 nan 8.230 nan 0.000 0.433 51 E N 0.773 120.952 120.200 -0.035 0.000 2.077 51 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 51 E C 2.171 178.789 176.600 0.030 0.000 0.989 51 E CA 1.369 57.756 56.400 -0.022 0.000 0.800 51 E CB 0.032 29.680 29.700 -0.087 0.000 0.746 51 E HN 0.244 nan 8.360 nan 0.000 0.452 52 I N 0.809 121.404 120.570 0.042 0.000 2.252 52 I HA -0.172 3.998 4.170 -0.001 0.000 0.245 52 I C 2.396 178.619 176.117 0.178 0.000 1.102 52 I CA 1.278 62.641 61.300 0.105 0.000 1.385 52 I CB -1.510 36.587 38.000 0.160 0.000 1.064 52 I HN 0.255 nan 8.210 nan 0.000 0.414 53 A N 0.461 123.396 122.820 0.193 0.000 1.883 53 A HA -0.277 4.043 4.320 -0.001 0.000 0.217 53 A C 2.366 180.044 177.584 0.156 0.000 1.186 53 A CA 2.100 54.258 52.037 0.200 0.000 0.624 53 A CB -0.788 18.336 19.000 0.206 0.000 0.822 53 A HN 0.509 nan 8.150 nan 0.000 0.444 54 E N -1.635 118.642 120.200 0.129 0.000 2.077 54 E HA -0.243 4.107 4.350 -0.001 0.000 0.193 54 E C 1.866 178.545 176.600 0.131 0.000 0.989 54 E CA 1.481 57.951 56.400 0.116 0.000 0.800 54 E CB -0.330 29.425 29.700 0.092 0.000 0.746 54 E HN 0.774 nan 8.360 nan 0.000 0.452 55 Y N 0.938 121.257 120.300 0.031 0.000 2.145 55 Y HA -0.184 4.365 4.550 -0.001 0.000 0.286 55 Y C 1.939 177.870 175.900 0.051 0.000 1.145 55 Y CA 1.813 59.942 58.100 0.048 0.000 1.148 55 Y CB -0.125 38.292 38.460 -0.071 0.000 0.981 55 Y HN 0.003 nan 8.280 nan 0.000 0.507 56 I N -0.198 120.141 120.570 -0.385 0.000 2.179 56 I HA -0.336 3.833 4.170 -0.001 0.000 0.242 56 I C 2.473 178.367 176.117 -0.370 0.000 1.088 56 I CA 1.584 62.507 61.300 -0.628 0.000 1.357 56 I CB -0.691 36.812 38.000 -0.829 0.000 1.051 56 I HN 0.188 nan 8.210 nan 0.000 0.409 57 S N 0.561 116.201 115.700 -0.099 0.000 2.387 57 S HA -0.216 4.253 4.470 -0.001 0.000 0.230 57 S C 1.564 176.161 174.600 -0.006 0.000 1.035 57 S CA 1.672 59.948 58.200 0.126 0.000 1.014 57 S CB -0.348 62.961 63.200 0.180 0.000 0.836 57 S HN 0.455 nan 8.310 nan 0.000 0.466 58 D N -0.428 119.939 120.400 -0.056 0.000 2.162 58 D HA 0.014 4.653 4.640 -0.001 0.000 0.203 58 D C 1.122 177.211 176.300 -0.352 0.000 0.967 58 D CA 1.057 54.969 54.000 -0.147 0.000 0.840 58 D CB -0.091 40.684 40.800 -0.041 0.000 0.972 58 D HN 0.477 nan 8.370 nan 0.000 0.482 59 Y N -0.900 119.187 120.300 -0.354 0.000 2.442 59 Y HA 0.107 4.657 4.550 -0.001 0.000 0.250 59 Y C 0.528 176.252 175.900 -0.294 0.000 1.113 59 Y CA -0.463 57.425 58.100 -0.352 0.000 1.273 59 Y CB -0.128 38.037 38.460 -0.491 0.000 1.138 59 Y HN -0.076 nan 8.280 nan 0.000 0.522 60 H N 2.531 121.425 119.070 -0.293 0.000 3.145 60 H HA 0.136 4.691 4.556 -0.001 0.000 0.263 60 H C -0.037 175.197 175.328 -0.158 0.000 1.057 60 H CA -0.279 55.615 56.048 -0.257 0.000 1.477 60 H CB 0.262 29.851 29.762 -0.287 0.000 1.529 60 H HN 0.046 nan 8.280 nan 0.000 0.508 61 K N 4.762 125.044 120.400 -0.196 0.000 2.715 61 K HA 0.290 4.609 4.320 -0.001 0.000 0.248 61 K C 0.089 176.428 176.600 -0.436 0.000 1.276 61 K CA 0.248 56.380 56.287 -0.258 0.000 1.209 61 K CB 0.029 32.446 32.500 -0.138 0.000 1.509 61 K HN 0.885 nan 8.250 nan 0.000 0.261 62 G N 0.071 108.406 108.800 -0.775 0.000 2.428 62 G HA2 0.010 3.969 3.960 -0.001 0.000 0.305 62 G HA3 0.010 3.969 3.960 -0.001 0.000 0.305 62 G C -0.890 173.699 174.900 -0.517 0.000 1.260 62 G CA -0.410 44.279 45.100 -0.686 0.000 0.853 62 G HN 0.272 nan 8.290 nan 0.000 0.480 63 Q N -0.738 118.944 119.800 -0.196 0.000 2.089 63 Q HA 0.242 4.581 4.340 -0.001 0.000 0.227 63 Q C -0.291 175.775 176.000 0.110 0.000 0.774 63 Q CA 0.132 55.928 55.803 -0.011 0.000 0.960 63 Q CB 0.647 29.358 28.738 -0.044 0.000 1.179 63 Q HN 0.542 nan 8.270 nan 0.000 0.460 64 E N 1.476 121.788 120.200 0.186 0.000 2.392 64 E HA 0.116 4.465 4.350 -0.001 0.000 0.259 64 E C -0.247 176.467 176.600 0.191 0.000 1.108 64 E CA -0.174 56.315 56.400 0.149 0.000 0.916 64 E CB 0.445 30.209 29.700 0.107 0.000 0.989 64 E HN 0.181 nan 8.360 nan 0.000 0.432 65 N N -0.035 118.681 118.700 0.027 0.000 2.263 65 N HA 0.175 4.915 4.740 -0.001 0.000 0.239 65 N C -0.781 174.681 175.510 -0.079 0.000 1.317 65 N CA -0.001 53.051 53.050 0.004 0.000 0.909 65 N CB 0.475 38.885 38.487 -0.128 0.000 1.171 65 N HN 0.106 nan 8.380 nan 0.000 0.492 66 V N 0.326 120.198 119.914 -0.070 0.000 2.686 66 V HA 0.265 4.384 4.120 -0.001 0.000 0.306 66 V C -0.792 175.324 176.094 0.037 0.000 1.065 66 V CA -0.808 61.432 62.300 -0.100 0.000 0.894 66 V CB 1.336 33.067 31.823 -0.153 0.000 1.004 66 V HN 0.562 nan 8.190 nan 0.000 0.424 67 W N 5.247 126.648 121.300 0.169 0.000 2.190 67 W HA 0.600 5.260 4.660 -0.001 0.000 0.330 67 W C 0.361 177.005 176.519 0.208 0.000 1.299 67 W CA -0.336 57.141 57.345 0.219 0.000 1.215 67 W CB 0.755 30.334 29.460 0.199 0.000 1.147 67 W HN 0.578 nan 8.180 nan 0.000 0.563 68 I N -0.570 120.331 120.570 0.551 0.000 3.206 68 I HA 0.746 4.915 4.170 -0.001 0.000 0.313 68 I C 0.909 177.377 176.117 0.585 0.000 1.103 68 I CA -1.380 60.188 61.300 0.446 0.000 0.985 68 I CB 1.671 39.858 38.000 0.311 0.000 1.240 68 I HN 0.516 nan 8.210 nan 0.000 0.464 69 G N 2.264 111.438 108.800 0.623 0.000 3.375 69 G HA2 0.296 4.256 3.960 -0.001 0.000 0.247 69 G HA3 0.296 4.256 3.960 -0.001 0.000 0.247 69 G C -0.329 175.044 174.900 0.787 0.000 1.343 69 G CA 0.111 45.648 45.100 0.729 0.000 1.368 69 G HN 0.361 nan 8.290 nan 0.000 0.549 70 L N 1.130 122.615 121.223 0.436 0.000 2.318 70 L HA 0.556 4.895 4.340 -0.001 0.000 0.277 70 L C -0.163 176.698 176.870 -0.015 0.000 1.008 70 L CA -0.961 53.796 54.840 -0.138 0.000 0.846 70 L CB 0.964 42.560 42.059 -0.770 0.000 1.220 70 L HN 0.152 nan 8.230 nan 0.000 0.423 71 R N 2.837 123.306 120.500 -0.052 0.000 2.628 71 R HA 0.340 4.679 4.340 -0.001 0.000 0.288 71 R C -1.304 174.962 176.300 -0.057 0.000 0.980 71 R CA -0.544 55.400 56.100 -0.261 0.000 0.891 71 R CB 1.722 31.300 30.300 -1.203 0.000 1.188 71 R HN 0.588 nan 8.270 nan 0.000 0.450 72 D N 3.675 124.034 120.400 -0.069 0.000 2.517 72 D HA 0.094 4.733 4.640 -0.001 0.000 0.220 72 D C 1.107 177.149 176.300 -0.429 0.000 1.158 72 D CA -0.036 53.688 54.000 -0.460 0.000 0.992 72 D CB 0.771 40.889 40.800 -1.137 0.000 1.058 72 D HN 0.616 nan 8.370 nan 0.000 0.516 73 K N 2.310 122.514 120.400 -0.326 0.000 1.987 73 K HA -0.191 4.128 4.320 -0.001 0.000 0.216 73 K C 0.804 177.182 176.600 -0.370 0.000 1.051 73 K CA 1.189 57.292 56.287 -0.306 0.000 0.942 73 K CB 0.148 32.539 32.500 -0.180 0.000 0.722 73 K HN 0.162 nan 8.250 nan 0.000 0.444 74 K N 1.537 121.751 120.400 -0.309 0.000 2.790 74 K HA 0.050 4.370 4.320 -0.001 0.000 0.229 74 K C -0.853 175.538 176.600 -0.349 0.000 1.040 74 K CA 0.068 56.185 56.287 -0.284 0.000 1.211 74 K CB 0.042 32.437 32.500 -0.175 0.000 1.002 74 K HN 0.163 nan 8.250 nan 0.000 0.479 75 K N 2.739 122.774 120.400 -0.607 0.000 5.029 75 K HA -0.211 4.108 4.320 -0.001 0.000 0.303 75 K C -0.476 176.066 176.600 -0.095 0.000 0.753 75 K CA 1.267 57.109 56.287 -0.742 0.000 0.889 75 K CB -1.190 30.635 32.500 -1.125 0.000 1.950 75 K HN 0.638 nan 8.250 nan 0.000 0.390 76 D N 1.195 121.668 120.400 0.121 0.000 4.356 76 D HA -0.048 4.591 4.640 -0.001 0.000 0.212 76 D C -0.433 176.061 176.300 0.323 0.000 1.367 76 D CA -0.538 53.649 54.000 0.312 0.000 0.791 76 D CB -0.893 39.975 40.800 0.114 0.000 1.503 76 D HN 0.258 nan 8.370 nan 0.000 0.800 77 F N 1.206 121.048 119.950 -0.181 0.000 3.056 77 F HA -0.206 4.321 4.527 -0.001 0.000 0.301 77 F C 0.280 175.786 175.800 -0.490 0.000 0.907 77 F CA 0.904 58.658 58.000 -0.409 0.000 1.113 77 F CB -2.603 36.316 39.000 -0.135 0.000 1.123 77 F HN 0.252 nan 8.300 nan 0.000 0.661 78 S N -1.346 114.006 115.700 -0.578 0.000 2.150 78 S HA 0.588 5.058 4.470 -0.001 0.000 0.171 78 S C -0.599 173.791 174.600 -0.351 0.000 1.620 78 S CA -0.738 57.286 58.200 -0.293 0.000 1.190 78 S CB -0.102 62.999 63.200 -0.166 0.000 1.102 78 S HN 0.298 nan 8.310 nan 0.000 0.464 79 W N 1.592 122.934 121.300 0.070 0.000 2.313 79 W HA 0.669 5.328 4.660 -0.001 0.000 0.328 79 W C 0.496 176.963 176.519 -0.087 0.000 1.197 79 W CA -0.639 56.693 57.345 -0.023 0.000 1.235 79 W CB 0.379 29.841 29.460 0.003 0.000 1.158 79 W HN 0.440 nan 8.180 nan 0.000 0.578 80 E N 0.428 120.669 120.200 0.067 0.000 2.383 80 E HA 0.303 4.653 4.350 -0.001 0.000 0.275 80 E C -1.661 174.956 176.600 0.027 0.000 0.918 80 E CA -1.070 55.352 56.400 0.037 0.000 0.764 80 E CB 1.675 31.425 29.700 0.084 0.000 1.252 80 E HN 0.388 nan 8.360 nan 0.000 0.449 81 W N 1.707 123.143 121.300 0.226 0.000 2.338 81 W HA 0.115 4.774 4.660 -0.001 0.000 0.307 81 W C 1.623 178.223 176.519 0.134 0.000 1.167 81 W CA -0.295 57.175 57.345 0.208 0.000 1.208 81 W CB 1.238 30.840 29.460 0.235 0.000 1.228 81 W HN 0.694 nan 8.180 nan 0.000 0.499 82 T N -2.375 112.428 114.554 0.415 0.000 2.897 82 T HA -0.282 4.067 4.350 -0.001 0.000 0.271 82 T C 0.988 175.591 174.700 -0.162 0.000 1.084 82 T CA 1.661 63.888 62.100 0.210 0.000 1.123 82 T CB -0.176 68.870 68.868 0.297 0.000 0.865 82 T HN 0.534 nan 8.240 nan 0.000 0.496 83 D N 1.117 121.411 120.400 -0.177 0.000 2.352 83 D HA -0.004 4.635 4.640 -0.001 0.000 0.236 83 D C 0.362 176.602 176.300 -0.100 0.000 1.148 83 D CA -0.430 53.301 54.000 -0.447 0.000 0.844 83 D CB -0.791 39.883 40.800 -0.210 0.000 0.933 83 D HN 0.404 nan 8.370 nan 0.000 0.507 84 R N 0.108 120.625 120.500 0.028 0.000 3.158 84 R HA -0.151 4.188 4.340 -0.001 0.000 0.244 84 R C -0.625 175.757 176.300 0.136 0.000 0.900 84 R CA 0.964 57.124 56.100 0.099 0.000 0.618 84 R CB -2.389 27.941 30.300 0.050 0.000 1.061 84 R HN 0.431 nan 8.270 nan 0.000 0.471 85 S N -1.021 114.830 115.700 0.252 0.000 2.395 85 S HA 0.309 4.778 4.470 -0.001 0.000 0.207 85 S C 0.684 175.536 174.600 0.420 0.000 1.454 85 S CA -0.530 57.809 58.200 0.231 0.000 1.211 85 S CB 0.300 63.574 63.200 0.123 0.000 1.093 85 S HN 0.534 nan 8.310 nan 0.000 0.472 86 C N 1.786 121.268 119.300 0.303 0.000 1.820 86 C HA 0.034 4.494 4.460 -0.001 0.000 0.416 86 C C 0.996 176.264 174.990 0.464 0.000 1.503 86 C CA -0.153 59.053 59.018 0.313 0.000 1.553 86 C CB -1.967 25.894 27.740 0.202 0.000 2.775 86 C HN 0.785 nan 8.230 nan 0.000 0.552 87 T N 4.136 118.930 114.554 0.400 0.000 2.759 87 T HA 0.227 4.576 4.350 -0.001 0.000 0.273 87 T C 0.846 175.808 174.700 0.436 0.000 0.938 87 T CA 0.975 63.343 62.100 0.447 0.000 1.197 87 T CB -0.112 68.909 68.868 0.256 0.000 0.887 87 T HN 0.946 nan 8.240 nan 0.000 0.540 88 D N 1.185 121.920 120.400 0.557 0.000 2.469 88 D HA 0.076 4.715 4.640 -0.001 0.000 0.215 88 D C -0.173 176.430 176.300 0.504 0.000 1.154 88 D CA -0.292 53.965 54.000 0.429 0.000 0.832 88 D CB 0.124 41.127 40.800 0.338 0.000 1.008 88 D HN 0.519 nan 8.370 nan 0.000 0.506 89 Y N 0.511 121.077 120.300 0.443 0.000 2.513 89 Y HA 0.566 5.115 4.550 -0.001 0.000 0.340 89 Y C -2.175 173.891 175.900 0.276 0.000 1.055 89 Y CA -1.405 56.898 58.100 0.338 0.000 1.020 89 Y CB 1.593 40.287 38.460 0.390 0.000 1.301 89 Y HN -0.098 nan 8.280 nan 0.000 0.453 90 L N 5.548 126.327 121.223 -0.740 0.000 2.680 90 L HA 0.242 4.582 4.340 -0.001 0.000 0.260 90 L C -0.475 175.691 176.870 -1.173 0.000 0.975 90 L CA -0.450 53.845 54.840 -0.907 0.000 0.920 90 L CB 2.194 44.191 42.059 -0.104 0.000 1.234 90 L HN 0.755 nan 8.230 nan 0.000 0.429 91 T N 1.528 114.918 114.554 -1.940 0.000 3.379 91 T HA 0.262 4.611 4.350 -0.001 0.000 0.274 91 T C -0.290 173.801 174.700 -1.015 0.000 1.555 91 T CA -0.227 61.127 62.100 -1.242 0.000 1.297 91 T CB -0.367 67.880 68.868 -1.035 0.000 1.132 91 T HN 0.322 nan 8.240 nan 0.000 0.722 92 W N 2.475 123.445 121.300 -0.551 0.000 2.223 92 W HA 0.257 4.917 4.660 -0.001 0.000 0.334 92 W C 0.893 177.305 176.519 -0.179 0.000 1.334 92 W CA -0.448 56.733 57.345 -0.273 0.000 1.246 92 W CB 0.211 29.571 29.460 -0.166 0.000 1.184 92 W HN 0.504 nan 8.180 nan 0.000 0.563 93 D N 2.495 122.993 120.400 0.164 0.000 2.360 93 D HA 0.018 4.657 4.640 -0.001 0.000 0.242 93 D C -0.072 176.284 176.300 0.093 0.000 1.184 93 D CA -0.338 53.717 54.000 0.091 0.000 0.930 93 D CB 0.675 41.532 40.800 0.094 0.000 1.161 93 D HN 0.264 nan 8.370 nan 0.000 0.447 94 K N 1.763 122.189 120.400 0.043 0.000 2.491 94 K HA -0.125 4.194 4.320 -0.001 0.000 0.279 94 K C -0.216 176.400 176.600 0.027 0.000 1.026 94 K CA 0.656 56.958 56.287 0.024 0.000 1.070 94 K CB -0.376 32.128 32.500 0.006 0.000 0.887 94 K HN 0.693 nan 8.250 nan 0.000 0.481 95 N N 2.255 120.965 118.700 0.016 0.000 2.747 95 N HA -0.188 4.552 4.740 -0.001 0.000 0.249 95 N C -1.173 174.353 175.510 0.025 0.000 1.107 95 N CA 0.307 53.361 53.050 0.006 0.000 0.707 95 N CB -0.417 38.067 38.487 -0.005 0.000 1.054 95 N HN 0.591 nan 8.380 nan 0.000 0.555 96 Q N -0.594 119.238 119.800 0.053 0.000 2.397 96 Q HA 0.499 4.839 4.340 -0.001 0.000 0.275 96 Q C -2.202 173.734 176.000 -0.108 0.000 1.090 96 Q CA -1.425 54.432 55.803 0.090 0.000 0.809 96 Q CB 2.449 31.344 28.738 0.263 0.000 1.362 96 Q HN -0.000 nan 8.270 nan 0.000 0.431 97 P HA 0.284 nan 4.420 nan 0.000 0.318 97 P C -0.600 176.768 177.300 0.113 0.000 1.309 97 P CA 0.071 63.090 63.100 -0.136 0.000 0.736 97 P CB 0.819 32.291 31.700 -0.381 0.000 1.440 98 D N -7.161 113.350 120.400 0.185 0.000 3.042 98 D HA -0.036 4.604 4.640 -0.001 0.000 0.512 98 D C -0.444 176.001 176.300 0.242 0.000 0.886 98 D CA -0.396 53.759 54.000 0.258 0.000 1.043 98 D CB -1.927 38.972 40.800 0.164 0.000 1.677 98 D HN 0.500 nan 8.370 nan 0.000 0.301 99 H N 0.580 119.598 119.070 -0.087 0.000 2.506 99 H HA -0.277 4.278 4.556 -0.001 0.000 0.323 99 H C -0.701 174.595 175.328 -0.052 0.000 1.076 99 H CA 0.352 56.253 56.048 -0.245 0.000 1.108 99 H CB -1.547 28.054 29.762 -0.269 0.000 1.569 99 H HN 0.511 nan 8.280 nan 0.000 0.399 100 Y N 2.120 122.419 120.300 -0.001 0.000 2.849 100 Y HA -0.191 4.358 4.550 -0.001 0.000 0.362 100 Y C 1.056 176.948 175.900 -0.013 0.000 1.320 100 Y CA 0.914 59.018 58.100 0.006 0.000 1.678 100 Y CB 0.027 38.492 38.460 0.008 0.000 1.220 100 Y HN 0.589 nan 8.280 nan 0.000 0.518 101 Q N 3.319 122.971 119.800 -0.246 0.000 2.466 101 Q HA -0.447 3.892 4.340 -0.001 0.000 0.248 101 Q C 0.463 176.399 176.000 -0.106 0.000 0.791 101 Q CA 0.744 56.381 55.803 -0.277 0.000 1.225 101 Q CB -1.457 26.992 28.738 -0.481 0.000 1.418 101 Q HN 0.961 nan 8.270 nan 0.000 0.662 102 N N 0.115 118.798 118.700 -0.028 0.000 2.747 102 N HA -0.178 4.561 4.740 -0.001 0.000 0.249 102 N C -1.028 174.495 175.510 0.022 0.000 1.107 102 N CA 1.944 55.030 53.050 0.060 0.000 0.707 102 N CB -0.433 38.122 38.487 0.114 0.000 1.054 102 N HN 0.580 nan 8.380 nan 0.000 0.555 103 K N 0.614 120.896 120.400 -0.196 0.000 3.350 103 K HA 0.264 4.583 4.320 -0.001 0.000 0.181 103 K C -1.074 175.306 176.600 -0.368 0.000 1.064 103 K CA -0.143 56.055 56.287 -0.148 0.000 0.839 103 K CB 0.740 33.220 32.500 -0.034 0.000 0.819 103 K HN 0.218 nan 8.250 nan 0.000 0.523 104 E N 0.473 120.032 120.200 -1.069 0.000 2.367 104 E HA 0.236 4.585 4.350 -0.001 0.000 0.292 104 E C -1.037 174.785 176.600 -1.297 0.000 0.900 104 E CA -0.361 55.593 56.400 -0.743 0.000 0.807 104 E CB 0.831 30.372 29.700 -0.264 0.000 1.337 104 E HN 0.148 nan 8.360 nan 0.000 0.394 105 F N 0.101 119.979 119.950 -0.119 0.000 2.901 105 F HA 0.271 4.798 4.527 -0.001 0.000 0.329 105 F C -0.121 175.747 175.800 0.113 0.000 1.185 105 F CA -0.406 57.517 58.000 -0.129 0.000 1.114 105 F CB 0.783 39.495 39.000 -0.479 0.000 1.199 105 F HN 0.252 nan 8.300 nan 0.000 0.513 106 c N 1.849 120.539 118.600 0.150 0.000 2.344 106 c HA 0.634 5.203 4.570 -0.001 0.000 0.326 106 c C 0.590 174.803 174.090 0.204 0.000 1.201 106 c CA -1.195 55.073 56.329 -0.101 0.000 1.410 106 c CB 0.626 42.754 42.510 -0.636 0.000 2.070 106 c HN 0.090 nan 8.230 nan 0.000 0.445 107 V N 4.600 124.558 119.914 0.074 0.000 2.673 107 V HA 0.176 4.295 4.120 -0.001 0.000 0.303 107 V C 0.412 176.634 176.094 0.213 0.000 1.046 107 V CA 0.549 62.836 62.300 -0.022 0.000 1.126 107 V CB 0.399 31.971 31.823 -0.418 0.000 0.934 107 V HN 0.976 nan 8.190 nan 0.000 0.487 108 E N 4.457 124.723 120.200 0.111 0.000 2.393 108 E HA 0.654 5.004 4.350 -0.001 0.000 0.273 108 E C -1.471 175.113 176.600 -0.026 0.000 0.918 108 E CA -1.097 55.358 56.400 0.092 0.000 0.773 108 E CB 1.956 31.630 29.700 -0.043 0.000 1.275 108 E HN 0.439 nan 8.360 nan 0.000 0.451 109 L N 2.135 123.358 121.223 0.000 0.000 2.265 109 L HA 0.267 4.606 4.340 -0.001 0.000 0.288 109 L C -0.349 176.582 176.870 0.101 0.000 1.058 109 L CA -1.181 53.705 54.840 0.077 0.000 0.809 109 L CB 1.357 43.524 42.059 0.180 0.000 1.179 109 L HN 0.455 nan 8.230 nan 0.000 0.429 110 V N 3.236 123.181 119.914 0.052 0.000 2.450 110 V HA -0.085 4.034 4.120 -0.001 0.000 0.281 110 V C 1.391 177.354 176.094 -0.218 0.000 1.019 110 V CA 0.523 62.797 62.300 -0.044 0.000 1.062 110 V CB 1.134 32.945 31.823 -0.021 0.000 0.979 110 V HN 0.968 nan 8.190 nan 0.000 0.477 111 S N 4.456 119.961 115.700 -0.324 0.000 2.399 111 S HA -0.091 4.378 4.470 -0.001 0.000 0.231 111 S C 1.704 176.012 174.600 -0.487 0.000 1.022 111 S CA 1.366 59.145 58.200 -0.702 0.000 0.983 111 S CB -0.174 62.822 63.200 -0.340 0.000 0.803 111 S HN 0.696 nan 8.310 nan 0.000 0.480 112 L N 1.059 122.131 121.223 -0.252 0.000 2.141 112 L HA -0.052 4.287 4.340 -0.001 0.000 0.209 112 L C 2.330 179.113 176.870 -0.145 0.000 1.094 112 L CA 1.567 56.309 54.840 -0.165 0.000 0.763 112 L CB -0.725 41.273 42.059 -0.101 0.000 0.908 112 L HN 0.494 nan 8.230 nan 0.000 0.437 113 T N -3.420 111.047 114.554 -0.144 0.000 3.272 113 T HA 0.218 4.567 4.350 -0.001 0.000 0.250 113 T C 1.341 175.992 174.700 -0.082 0.000 1.082 113 T CA 0.298 62.351 62.100 -0.078 0.000 0.968 113 T CB 0.089 68.941 68.868 -0.027 0.000 1.015 113 T HN 0.461 nan 8.240 nan 0.000 0.563 114 G N 1.412 110.096 108.800 -0.194 0.000 2.168 114 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.257 114 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.257 114 G C 0.404 175.325 174.900 0.034 0.000 0.997 114 G CA 0.164 45.188 45.100 -0.127 0.000 0.708 114 G HN 0.778 nan 8.290 nan 0.000 0.520 115 Y N -3.074 117.248 120.300 0.037 0.000 4.569 115 Y HA -0.280 4.269 4.550 -0.002 0.000 0.237 115 Y C 1.805 177.753 175.900 0.079 0.000 1.090 115 Y CA 1.284 59.412 58.100 0.048 0.000 2.052 115 Y CB -1.706 36.779 38.460 0.042 0.000 1.621 115 Y HN 0.510 nan 8.280 nan 0.000 0.682 116 R N 0.147 120.745 120.500 0.163 0.000 2.312 116 R HA 0.338 4.677 4.340 -0.001 0.000 0.205 116 R C 0.060 176.426 176.300 0.111 0.000 0.904 116 R CA 0.319 56.504 56.100 0.142 0.000 1.052 116 R CB 0.621 30.985 30.300 0.106 0.000 1.014 116 R HN 0.212 nan 8.270 nan 0.000 0.503 117 L N 0.785 122.078 121.223 0.117 0.000 2.386 117 L HA 0.408 4.747 4.340 -0.001 0.000 0.271 117 L C -0.758 176.253 176.870 0.234 0.000 0.993 117 L CA -1.065 53.823 54.840 0.079 0.000 0.819 117 L CB 1.486 43.565 42.059 0.033 0.000 1.294 117 L HN -0.095 nan 8.230 nan 0.000 0.414 118 W N 1.524 122.704 121.300 -0.199 0.000 2.213 118 W HA 0.470 5.129 4.660 -0.001 0.000 0.356 118 W C 0.189 176.634 176.519 -0.124 0.000 1.273 118 W CA -0.823 56.353 57.345 -0.281 0.000 1.391 118 W CB 0.343 29.410 29.460 -0.654 0.000 1.187 118 W HN 0.449 nan 8.180 nan 0.000 0.649 119 N N 0.675 119.464 118.700 0.148 0.000 2.635 119 N HA 0.032 4.772 4.740 -0.001 0.000 0.260 119 N C -1.584 174.059 175.510 0.222 0.000 1.078 119 N CA -0.441 52.748 53.050 0.231 0.000 1.012 119 N CB 0.931 39.501 38.487 0.139 0.000 1.677 119 N HN 0.352 nan 8.380 nan 0.000 0.514 120 D N 1.469 122.072 120.400 0.338 0.000 2.424 120 D HA 0.205 4.844 4.640 -0.001 0.000 0.244 120 D C -0.364 176.057 176.300 0.202 0.000 1.134 120 D CA 0.365 54.524 54.000 0.265 0.000 0.881 120 D CB 1.524 42.522 40.800 0.330 0.000 1.191 120 D HN 0.564 nan 8.370 nan 0.000 0.445 121 Q N 1.060 120.995 119.800 0.226 0.000 2.553 121 Q HA 0.392 4.731 4.340 -0.001 0.000 0.293 121 Q C -1.576 174.559 176.000 0.224 0.000 1.038 121 Q CA -1.013 54.936 55.803 0.243 0.000 0.777 121 Q CB 1.972 30.913 28.738 0.338 0.000 1.487 121 Q HN 0.328 nan 8.270 nan 0.000 0.426 122 V N 2.788 122.842 119.914 0.233 0.000 2.390 122 V HA -0.016 4.104 4.120 -0.001 0.000 0.260 122 V C 0.897 177.188 176.094 0.328 0.000 1.043 122 V CA 0.041 62.454 62.300 0.189 0.000 1.047 122 V CB -0.211 31.710 31.823 0.164 0.000 1.066 122 V HN 1.001 nan 8.190 nan 0.000 0.481 123 c N 3.147 121.848 118.600 0.169 0.000 2.393 123 c HA -0.124 4.446 4.570 -0.001 0.000 0.292 123 c C 2.185 176.367 174.090 0.154 0.000 1.347 123 c CA 0.436 56.773 56.329 0.015 0.000 1.810 123 c CB -0.992 41.459 42.510 -0.098 0.000 1.899 123 c HN 0.848 nan 8.230 nan 0.000 0.532 124 E N 0.986 121.315 120.200 0.216 0.000 2.481 124 E HA 0.051 4.400 4.350 -0.001 0.000 0.195 124 E C 0.905 177.687 176.600 0.303 0.000 1.047 124 E CA 0.165 56.691 56.400 0.210 0.000 0.867 124 E CB -0.123 29.661 29.700 0.141 0.000 0.858 124 E HN 0.568 nan 8.360 nan 0.000 0.513 125 S N 1.933 117.901 115.700 0.447 0.000 2.563 125 S HA 0.058 4.528 4.470 -0.001 0.000 0.284 125 S C 0.540 175.415 174.600 0.457 0.000 1.331 125 S CA 0.086 58.520 58.200 0.389 0.000 1.047 125 S CB 0.712 64.100 63.200 0.314 0.000 0.859 125 S HN -0.033 nan 8.310 nan 0.000 0.514 126 K N 3.558 124.098 120.400 0.233 0.000 2.290 126 K HA 0.343 4.662 4.320 -0.001 0.000 0.250 126 K C -0.865 175.780 176.600 0.074 0.000 1.092 126 K CA -0.341 56.075 56.287 0.214 0.000 1.006 126 K CB 0.249 32.837 32.500 0.147 0.000 1.549 126 K HN 0.496 nan 8.250 nan 0.000 0.436 127 D N 0.435 120.813 120.400 -0.038 0.000 2.506 127 D HA 0.475 5.114 4.640 -0.001 0.000 0.254 127 D C 0.171 176.470 176.300 -0.001 0.000 1.089 127 D CA -0.645 53.197 54.000 -0.263 0.000 1.050 127 D CB 1.137 41.401 40.800 -0.894 0.000 1.221 127 D HN 0.349 nan 8.370 nan 0.000 0.589 128 A N -0.419 122.391 122.820 -0.017 0.000 2.246 128 A HA 0.706 5.025 4.320 -0.001 0.000 0.291 128 A C -0.738 176.958 177.584 0.186 0.000 1.103 128 A CA -0.257 51.820 52.037 0.065 0.000 0.844 128 A CB 0.121 19.040 19.000 -0.136 0.000 1.136 128 A HN 0.490 nan 8.150 nan 0.000 0.500 129 F N -2.627 117.334 119.950 0.018 0.000 2.645 129 F HA 0.632 5.158 4.527 -0.001 0.000 0.310 129 F C -1.177 174.691 175.800 0.114 0.000 1.102 129 F CA -1.290 56.776 58.000 0.110 0.000 0.952 129 F CB 1.442 40.543 39.000 0.168 0.000 1.326 129 F HN 0.405 nan 8.300 nan 0.000 0.456 130 L N 3.236 124.621 121.223 0.271 0.000 2.277 130 L HA 0.465 4.805 4.340 -0.001 0.000 0.284 130 L C -0.815 176.240 176.870 0.308 0.000 1.028 130 L CA -0.430 54.533 54.840 0.206 0.000 0.835 130 L CB 0.458 42.640 42.059 0.204 0.000 1.215 130 L HN 0.881 nan 8.230 nan 0.000 0.425 131 c N 3.032 121.832 118.600 0.332 0.000 2.500 131 c HA 0.400 4.969 4.570 -0.001 0.000 0.367 131 c C 0.282 174.525 174.090 0.256 0.000 1.283 131 c CA -0.363 56.163 56.329 0.328 0.000 2.456 131 c CB 1.304 44.048 42.510 0.390 0.000 2.457 131 c HN 0.735 nan 8.230 nan 0.000 0.632 132 Q N 0.838 120.740 119.800 0.170 0.000 2.271 132 Q HA 0.588 4.928 4.340 -0.001 0.000 0.268 132 Q C -1.671 174.296 176.000 -0.056 0.000 1.021 132 Q CA -0.268 55.471 55.803 -0.106 0.000 0.802 132 Q CB 1.540 30.101 28.738 -0.295 0.000 1.282 132 Q HN 0.898 nan 8.270 nan 0.000 0.431 133 c N 2.354 120.873 118.600 -0.135 0.000 3.044 133 c HA 0.686 5.256 4.570 -0.001 0.000 0.315 133 c C -1.213 172.670 174.090 -0.346 0.000 1.320 133 c CA -0.852 55.268 56.329 -0.349 0.000 1.582 133 c CB 2.118 44.123 42.510 -0.841 0.000 2.039 133 c HN 0.861 nan 8.230 nan 0.000 0.466 134 K N 0.622 120.777 120.400 -0.409 0.000 2.292 134 K HA 0.760 5.079 4.320 -0.001 0.000 0.257 134 K C -1.346 175.020 176.600 -0.390 0.000 0.940 134 K CA -0.019 56.127 56.287 -0.235 0.000 0.811 134 K CB 1.296 33.704 32.500 -0.153 0.000 1.120 134 K HN 0.422 nan 8.250 nan 0.000 0.428 135 F N 0.000 119.838 119.950 -0.187 0.000 2.286 135 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 135 F CA 0.000 57.889 58.000 -0.185 0.000 1.383 135 F CB 0.000 38.855 39.000 -0.242 0.000 1.145 135 F HN 0.000 nan 8.300 nan 0.000 0.574