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 1aol_1_A DATA FIRST_RESID 9 DATA SEQUENCE QVYNITWEVT NGDRETVWAI SGNHPLWTWW PVLTPDLcML ALSGPPHWGL DATA SEQUENCE EYQAPYSSPP GPPccSGSSG SSAGcSRDcD EPLTSLTPRc NTAWNRLKLD DATA SEQUENCE QVTHKSSEGF YVcPGSHRPR EAKScGGPDS FYcASWGcET TGRVYWKPSS DATA SEQUENCE SWDYITVDNN LTTSQAVQVc KDNKWcNPLA IQFTNAGKQV TSWTTGHYWG DATA SEQUENCE LRLYVSGRDP GLTFGIRLRY QNLGPRVP 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.846 176.000 -0.257 0.000 1.003 9 Q CA 0.000 55.689 55.803 -0.190 0.000 1.022 9 Q CB 0.000 28.595 28.738 -0.239 0.000 1.108 10 V N 3.968 123.706 119.914 -0.294 0.000 2.546 10 V HA 0.453 4.572 4.120 -0.001 0.000 0.284 10 V C -0.664 175.194 176.094 -0.393 0.000 1.050 10 V CA 0.031 62.175 62.300 -0.261 0.000 0.981 10 V CB 0.624 32.313 31.823 -0.222 0.000 0.990 10 V HN 0.588 nan 8.190 nan 0.000 0.474 11 Y N 1.841 122.037 120.300 -0.172 0.000 2.562 11 Y HA 0.401 4.951 4.550 -0.000 0.000 0.343 11 Y C 0.462 176.260 175.900 -0.169 0.000 1.025 11 Y CA -1.046 56.970 58.100 -0.140 0.000 1.082 11 Y CB 1.319 39.706 38.460 -0.123 0.000 1.264 11 Y HN 0.546 nan 8.280 nan 0.000 0.478 12 N N 2.517 121.253 118.700 0.061 0.000 2.448 12 N HA 0.125 4.865 4.740 -0.001 0.000 0.250 12 N C -1.217 174.289 175.510 -0.006 0.000 1.136 12 N CA 0.015 53.046 53.050 -0.032 0.000 0.953 12 N CB -0.066 38.400 38.487 -0.035 0.000 1.251 12 N HN 0.422 nan 8.380 nan 0.000 0.502 13 I N 2.888 123.423 120.570 -0.057 0.000 2.396 13 I HA 0.139 4.308 4.170 -0.001 0.000 0.289 13 I C 0.332 176.461 176.117 0.020 0.000 1.056 13 I CA -0.082 61.176 61.300 -0.070 0.000 1.365 13 I CB 0.314 38.297 38.000 -0.029 0.000 1.407 13 I HN 0.303 nan 8.210 nan 0.000 0.509 14 T N 5.969 120.489 114.554 -0.058 0.000 2.792 14 T HA 0.338 4.687 4.350 -0.001 0.000 0.280 14 T C -0.705 173.956 174.700 -0.065 0.000 0.990 14 T CA -0.386 61.731 62.100 0.027 0.000 0.960 14 T CB 0.776 69.651 68.868 0.012 0.000 0.939 14 T HN 0.371 nan 8.240 nan 0.000 0.439 15 W N 2.642 124.016 121.300 0.123 0.000 2.316 15 W HA 0.394 5.054 4.660 -0.001 0.000 0.308 15 W C 0.461 177.077 176.519 0.162 0.000 1.106 15 W CA -0.646 56.764 57.345 0.109 0.000 1.262 15 W CB 0.796 30.290 29.460 0.057 0.000 1.233 15 W HN 0.581 nan 8.180 nan 0.000 0.447 16 E N 2.154 122.635 120.200 0.469 0.000 2.191 16 E HA 0.508 4.857 4.350 -0.001 0.000 0.274 16 E C -1.048 175.812 176.600 0.433 0.000 0.948 16 E CA -1.002 55.629 56.400 0.385 0.000 0.802 16 E CB 2.522 32.384 29.700 0.270 0.000 1.137 16 E HN 0.063 nan 8.360 nan 0.000 0.397 17 V N 2.082 122.248 119.914 0.420 0.000 2.555 17 V HA 0.396 4.516 4.120 -0.001 0.000 0.302 17 V C 0.134 176.374 176.094 0.243 0.000 1.038 17 V CA -0.577 61.914 62.300 0.318 0.000 0.887 17 V CB 1.789 33.730 31.823 0.196 0.000 0.991 17 V HN 0.887 nan 8.190 nan 0.000 0.434 18 T N 0.904 115.610 114.554 0.254 0.000 2.932 18 T HA 0.562 4.912 4.350 -0.001 0.000 0.289 18 T C -0.152 174.664 174.700 0.192 0.000 1.039 18 T CA -0.896 61.329 62.100 0.209 0.000 1.024 18 T CB 1.813 70.848 68.868 0.278 0.000 1.090 18 T HN 0.680 nan 8.240 nan 0.000 0.496 19 N N 0.303 119.068 118.700 0.108 0.000 2.374 19 N HA 0.331 5.071 4.740 -0.001 0.000 0.284 19 N C 1.585 177.188 175.510 0.154 0.000 1.280 19 N CA -0.075 53.023 53.050 0.081 0.000 0.963 19 N CB -0.635 37.846 38.487 -0.010 0.000 1.141 19 N HN 0.839 nan 8.380 nan 0.000 0.565 20 G N -1.832 107.034 108.800 0.111 0.000 2.598 20 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.215 20 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.215 20 G C 0.326 175.255 174.900 0.049 0.000 1.131 20 G CA 0.244 45.405 45.100 0.102 0.000 0.785 20 G HN 0.624 nan 8.290 nan 0.000 0.539 21 D N 0.510 120.940 120.400 0.050 0.000 2.328 21 D HA 0.073 4.713 4.640 -0.001 0.000 0.226 21 D C 0.979 177.315 176.300 0.059 0.000 1.066 21 D CA -0.069 53.951 54.000 0.033 0.000 0.861 21 D CB 0.130 40.945 40.800 0.026 0.000 0.912 21 D HN 0.254 nan 8.370 nan 0.000 0.521 22 R N 0.331 120.901 120.500 0.117 0.000 3.878 22 R HA -0.151 4.189 4.340 -0.001 0.000 0.330 22 R C -0.380 176.020 176.300 0.167 0.000 1.186 22 R CA 0.628 56.850 56.100 0.203 0.000 0.885 22 R CB -1.946 28.450 30.300 0.159 0.000 1.377 22 R HN 0.323 nan 8.270 nan 0.000 0.523 23 E N 0.808 121.079 120.200 0.119 0.000 2.216 23 E HA 0.180 4.529 4.350 -0.001 0.000 0.279 23 E C -0.082 176.568 176.600 0.084 0.000 0.997 23 E CA -0.482 55.976 56.400 0.095 0.000 0.817 23 E CB 1.200 30.936 29.700 0.059 0.000 1.096 23 E HN -0.022 nan 8.360 nan 0.000 0.393 24 T N 1.746 116.363 114.554 0.105 0.000 2.902 24 T HA 0.013 4.363 4.350 -0.001 0.000 0.301 24 T C 0.756 175.381 174.700 -0.125 0.000 1.012 24 T CA -0.113 62.045 62.100 0.097 0.000 1.151 24 T CB 0.901 69.889 68.868 0.199 0.000 0.946 24 T HN 0.209 nan 8.240 nan 0.000 0.542 25 V N 2.917 122.740 119.914 -0.152 0.000 3.562 25 V HA 0.382 4.502 4.120 -0.001 0.000 0.270 25 V C -0.441 175.515 176.094 -0.230 0.000 1.418 25 V CA -0.085 61.978 62.300 -0.395 0.000 1.033 25 V CB 0.402 32.104 31.823 -0.201 0.000 0.820 25 V HN 0.936 nan 8.190 nan 0.000 0.441 26 W N -0.720 120.500 121.300 -0.134 0.000 3.248 26 W HA 0.663 5.323 4.660 -0.001 0.000 0.311 26 W C -1.309 175.283 176.519 0.122 0.000 1.258 26 W CA 0.072 57.431 57.345 0.022 0.000 1.191 26 W CB 1.367 30.790 29.460 -0.062 0.000 1.389 26 W HN -0.050 nan 8.180 nan 0.000 0.561 27 A N 4.748 127.286 122.820 -0.470 0.000 2.612 27 A HA 0.803 5.122 4.320 -0.001 0.000 0.293 27 A C -2.382 174.681 177.584 -0.870 0.000 1.075 27 A CA -0.735 51.072 52.037 -0.383 0.000 0.680 27 A CB 1.615 20.585 19.000 -0.051 0.000 1.279 27 A HN 1.002 nan 8.150 nan 0.000 0.411 28 I N 0.735 121.055 120.570 -0.417 0.000 2.569 28 I HA 0.602 4.772 4.170 -0.001 0.000 0.290 28 I C -0.859 175.379 176.117 0.201 0.000 1.088 28 I CA -0.080 61.120 61.300 -0.167 0.000 1.047 28 I CB 2.103 40.051 38.000 -0.086 0.000 1.237 28 I HN 0.584 nan 8.210 nan 0.000 0.421 29 S N 4.264 120.081 115.700 0.195 0.000 2.532 29 S HA 0.963 5.433 4.470 -0.001 0.000 0.301 29 S C -0.340 174.297 174.600 0.062 0.000 1.083 29 S CA -0.625 57.684 58.200 0.180 0.000 1.025 29 S CB 1.888 65.106 63.200 0.029 0.000 1.056 29 S HN 0.912 nan 8.310 nan 0.000 0.494 30 G N 1.083 109.739 108.800 -0.239 0.000 2.703 30 G HA2 0.438 4.398 3.960 -0.001 0.000 0.294 30 G HA3 0.438 4.398 3.960 -0.001 0.000 0.294 30 G C -1.836 172.715 174.900 -0.583 0.000 1.451 30 G CA -0.990 43.762 45.100 -0.581 0.000 0.869 30 G HN 0.661 nan 8.290 nan 0.000 0.516 31 N N 1.667 119.939 118.700 -0.712 0.000 2.437 31 N HA 0.447 5.186 4.740 -0.001 0.000 0.243 31 N C -0.917 174.010 175.510 -0.973 0.000 1.041 31 N CA -0.423 52.264 53.050 -0.604 0.000 0.940 31 N CB 0.642 38.875 38.487 -0.425 0.000 1.133 31 N HN 0.391 nan 8.380 nan 0.000 0.506 32 H N 0.682 119.555 119.070 -0.328 0.000 3.037 32 H HA 0.327 4.882 4.556 -0.001 0.000 0.355 32 H C -2.641 172.585 175.328 -0.170 0.000 1.263 32 H CA -1.696 54.181 56.048 -0.285 0.000 1.129 32 H CB 1.778 31.309 29.762 -0.386 0.000 1.861 32 H HN 0.279 nan 8.280 nan 0.000 0.546 33 P HA 0.012 nan 4.420 nan 0.000 0.267 33 P C 0.390 177.632 177.300 -0.097 0.000 1.200 33 P CA -0.131 62.965 63.100 -0.007 0.000 0.772 33 P CB 0.736 32.441 31.700 0.007 0.000 0.855 34 L N 3.381 124.483 121.223 -0.202 0.000 2.514 34 L HA -0.064 4.276 4.340 -0.001 0.000 0.280 34 L C 0.429 176.995 176.870 -0.506 0.000 1.223 34 L CA 0.451 54.878 54.840 -0.688 0.000 0.864 34 L CB -0.443 41.010 42.059 -1.010 0.000 1.118 34 L HN 0.694 nan 8.230 nan 0.000 0.494 35 W N 0.928 122.075 121.300 -0.254 0.000 4.551 35 W HA -0.282 4.377 4.660 -0.001 0.000 0.343 35 W C 1.324 177.813 176.519 -0.049 0.000 1.269 35 W CA 0.460 57.718 57.345 -0.145 0.000 0.799 35 W CB -1.856 27.673 29.460 0.116 0.000 2.352 35 W HN 0.751 nan 8.180 nan 0.000 1.462 36 T N -5.782 108.695 114.554 -0.128 0.000 2.958 36 T HA 0.113 4.463 4.350 -0.001 0.000 0.256 36 T C -0.062 174.544 174.700 -0.158 0.000 0.983 36 T CA 0.070 62.178 62.100 0.013 0.000 0.924 36 T CB 0.182 69.097 68.868 0.078 0.000 1.136 36 T HN 0.144 nan 8.240 nan 0.000 0.506 37 W N 1.631 122.490 121.300 -0.734 0.000 2.329 37 W HA 0.628 5.287 4.660 -0.000 0.000 0.312 37 W C -1.971 174.129 176.519 -0.699 0.000 1.054 37 W CA -2.548 54.422 57.345 -0.626 0.000 1.245 37 W CB 0.858 29.941 29.460 -0.628 0.000 1.255 37 W HN 0.202 nan 8.180 nan 0.000 0.436 38 W N 9.218 130.288 121.300 -0.382 0.000 1.890 38 W HA 0.289 4.948 4.660 -0.001 0.000 0.293 38 W C -1.938 174.314 176.519 -0.446 0.000 0.895 38 W CA -1.668 55.324 57.345 -0.589 0.000 1.968 38 W CB 0.265 29.492 29.460 -0.389 0.000 2.198 38 W HN 0.115 nan 8.180 nan 0.000 0.401 39 P HA 0.107 nan 4.420 nan 0.000 0.272 39 P C 0.066 177.261 177.300 -0.175 0.000 1.223 39 P CA 0.090 62.948 63.100 -0.404 0.000 0.784 39 P CB 1.783 33.093 31.700 -0.650 0.000 0.923 40 V N 3.315 123.161 119.914 -0.115 0.000 2.540 40 V HA -0.041 4.079 4.120 -0.001 0.000 0.297 40 V C 0.928 176.919 176.094 -0.172 0.000 1.024 40 V CA 0.249 62.452 62.300 -0.161 0.000 1.105 40 V CB -0.571 31.184 31.823 -0.114 0.000 0.938 40 V HN 0.310 nan 8.190 nan 0.000 0.482 41 L N 5.319 126.351 121.223 -0.318 0.000 2.312 41 L HA 0.460 4.800 4.340 -0.001 0.000 0.281 41 L C 0.713 177.204 176.870 -0.632 0.000 1.070 41 L CA -0.249 54.360 54.840 -0.385 0.000 0.805 41 L CB 1.340 43.117 42.059 -0.471 0.000 1.174 41 L HN 0.796 nan 8.230 nan 0.000 0.434 42 T N -0.750 113.287 114.554 -0.860 0.000 3.438 42 T HA 0.308 4.658 4.350 -0.001 0.000 0.244 42 T C -2.233 171.754 174.700 -1.189 0.000 1.269 42 T CA -1.620 60.058 62.100 -0.705 0.000 1.371 42 T CB 0.035 68.781 68.868 -0.203 0.000 1.002 42 T HN 0.302 nan 8.240 nan 0.000 0.637 43 P HA 0.247 nan 4.420 nan 0.000 0.271 43 P C -0.388 176.470 177.300 -0.737 0.000 1.218 43 P CA -0.031 62.259 63.100 -1.349 0.000 0.780 43 P CB 0.838 31.937 31.700 -1.002 0.000 0.901 44 D N 0.803 120.878 120.400 -0.541 0.000 2.345 44 D HA 0.038 4.677 4.640 -0.001 0.000 0.247 44 D C 1.333 177.297 176.300 -0.560 0.000 1.108 44 D CA -0.467 53.255 54.000 -0.463 0.000 0.894 44 D CB 0.496 41.035 40.800 -0.436 0.000 1.203 44 D HN 0.110 nan 8.370 nan 0.000 0.430 45 L N 3.663 124.572 121.223 -0.523 0.000 2.079 45 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 45 L C 1.623 178.118 176.870 -0.625 0.000 1.081 45 L CA 1.696 56.174 54.840 -0.603 0.000 0.752 45 L CB -0.410 41.326 42.059 -0.538 0.000 0.896 45 L HN 0.637 nan 8.230 nan 0.000 0.433 46 c N -0.814 117.461 118.600 -0.541 0.000 2.446 46 c HA -0.040 4.530 4.570 -0.001 0.000 0.279 46 c C 2.657 176.277 174.090 -0.783 0.000 1.366 46 c CA 0.731 56.716 56.329 -0.573 0.000 1.763 46 c CB -0.863 41.417 42.510 -0.384 0.000 1.929 46 c HN 0.599 nan 8.230 nan 0.000 0.509 47 M N 0.364 119.430 119.600 -0.890 0.000 2.175 47 M HA -0.089 4.391 4.480 -0.001 0.000 0.264 47 M C 1.982 177.999 176.300 -0.472 0.000 1.063 47 M CA 1.626 56.491 55.300 -0.725 0.000 1.119 47 M CB -0.380 31.849 32.600 -0.619 0.000 1.377 47 M HN 0.340 nan 8.290 nan 0.000 0.415 48 L N -0.336 120.604 121.223 -0.472 0.000 2.187 48 L HA -0.172 4.168 4.340 -0.001 0.000 0.213 48 L C 2.549 179.216 176.870 -0.338 0.000 1.100 48 L CA 1.018 55.646 54.840 -0.354 0.000 0.765 48 L CB -0.945 40.864 42.059 -0.417 0.000 0.904 48 L HN 0.305 nan 8.230 nan 0.000 0.437 49 A N -0.397 122.142 122.820 -0.469 0.000 2.178 49 A HA 0.159 4.478 4.320 -0.001 0.000 0.211 49 A C 1.144 178.616 177.584 -0.188 0.000 1.157 49 A CA -0.173 51.614 52.037 -0.418 0.000 0.780 49 A CB -0.270 18.384 19.000 -0.576 0.000 0.828 49 A HN 0.235 nan 8.150 nan 0.000 0.476 50 L N 0.650 121.756 121.223 -0.194 0.000 2.584 50 L HA 0.012 4.352 4.340 -0.001 0.000 0.272 50 L C 1.343 178.175 176.870 -0.064 0.000 1.195 50 L CA 0.643 55.423 54.840 -0.099 0.000 0.920 50 L CB 0.276 42.263 42.059 -0.120 0.000 1.173 50 L HN 0.469 nan 8.230 nan 0.000 0.489 51 S N 1.407 117.086 115.700 -0.036 0.000 3.561 51 S HA -0.144 4.326 4.470 -0.001 0.000 0.318 51 S C 0.529 175.106 174.600 -0.039 0.000 1.181 51 S CA 0.675 58.845 58.200 -0.050 0.000 0.916 51 S CB -1.178 62.003 63.200 -0.032 0.000 0.966 51 S HN 1.056 nan 8.310 nan 0.000 0.550 52 G N 0.785 109.577 108.800 -0.013 0.000 2.849 52 G HA2 0.670 4.630 3.960 -0.001 0.000 0.174 52 G HA3 0.670 4.630 3.960 -0.001 0.000 0.174 52 G C -2.781 172.180 174.900 0.103 0.000 1.370 52 G CA -1.022 44.097 45.100 0.032 0.000 1.040 52 G HN 0.414 nan 8.290 nan 0.000 0.582 53 P HA 0.128 nan 4.420 nan 0.000 0.266 53 P C -1.668 175.777 177.300 0.242 0.000 1.195 53 P CA -0.737 62.520 63.100 0.262 0.000 0.768 53 P CB 0.894 32.817 31.700 0.370 0.000 0.838 54 P HA -0.226 nan 4.420 nan 0.000 0.219 54 P C 1.272 178.597 177.300 0.043 0.000 1.146 54 P CA 1.550 64.700 63.100 0.083 0.000 0.808 54 P CB -0.167 31.572 31.700 0.064 0.000 0.779 55 H N -0.776 118.225 119.070 -0.115 0.000 2.353 55 H HA -0.164 4.391 4.556 -0.001 0.000 0.298 55 H C 1.647 176.755 175.328 -0.366 0.000 1.103 55 H CA 2.059 57.901 56.048 -0.344 0.000 1.293 55 H CB -0.966 28.379 29.762 -0.695 0.000 1.372 55 H HN 0.137 nan 8.280 nan 0.000 0.501 56 W N -0.282 120.950 121.300 -0.113 0.000 2.519 56 W HA 0.173 4.832 4.660 -0.001 0.000 0.266 56 W C 1.869 178.312 176.519 -0.128 0.000 1.253 56 W CA 0.845 58.094 57.345 -0.159 0.000 1.274 56 W CB 0.017 29.449 29.460 -0.048 0.000 1.114 56 W HN 0.477 nan 8.180 nan 0.000 0.596 57 G N 0.149 109.004 108.800 0.091 0.000 2.141 57 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.242 57 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.242 57 G C 0.169 175.147 174.900 0.129 0.000 0.982 57 G CA 0.129 45.271 45.100 0.071 0.000 0.662 57 G HN 0.273 nan 8.290 nan 0.000 0.527 58 L N -0.099 121.211 121.223 0.146 0.000 3.209 58 L HA 0.365 4.705 4.340 -0.001 0.000 0.279 58 L C 1.604 178.511 176.870 0.061 0.000 1.301 58 L CA -0.251 54.670 54.840 0.134 0.000 1.004 58 L CB 0.431 42.571 42.059 0.135 0.000 1.402 58 L HN 0.135 nan 8.230 nan 0.000 0.577 59 E N -0.219 119.973 120.200 -0.014 0.000 2.106 59 E HA -0.173 4.177 4.350 -0.001 0.000 0.192 59 E C 1.038 177.404 176.600 -0.390 0.000 0.984 59 E CA 1.586 57.837 56.400 -0.248 0.000 0.806 59 E CB -0.057 29.349 29.700 -0.490 0.000 0.750 59 E HN 0.471 nan 8.360 nan 0.000 0.458 60 Y N 0.866 121.200 120.300 0.057 0.000 2.511 60 Y HA 0.126 4.676 4.550 -0.001 0.000 0.279 60 Y C 0.681 176.615 175.900 0.057 0.000 1.157 60 Y CA 0.159 58.290 58.100 0.051 0.000 1.300 60 Y CB 0.148 38.635 38.460 0.044 0.000 1.052 60 Y HN -0.069 nan 8.280 nan 0.000 0.529 61 Q N 0.529 120.415 119.800 0.144 0.000 2.259 61 Q HA 0.565 4.905 4.340 -0.001 0.000 0.249 61 Q C -0.190 175.862 176.000 0.086 0.000 0.914 61 Q CA -0.605 55.278 55.803 0.134 0.000 0.904 61 Q CB 1.610 30.444 28.738 0.160 0.000 1.213 61 Q HN 0.268 nan 8.270 nan 0.000 0.428 62 A N 3.628 126.506 122.820 0.097 0.000 2.286 62 A HA 0.513 4.833 4.320 -0.001 0.000 0.286 62 A C -2.284 175.333 177.584 0.055 0.000 1.097 62 A CA -1.502 50.582 52.037 0.077 0.000 0.821 62 A CB -0.144 18.917 19.000 0.101 0.000 1.076 62 A HN 0.449 nan 8.150 nan 0.000 0.490 63 P HA 0.054 nan 4.420 nan 0.000 0.264 63 P C -0.704 176.571 177.300 -0.042 0.000 1.173 63 P CA 1.119 64.126 63.100 -0.156 0.000 0.761 63 P CB -0.154 31.431 31.700 -0.192 0.000 0.794 64 Y N -1.306 119.048 120.300 0.091 0.000 4.798 64 Y HA -0.282 4.267 4.550 -0.001 0.000 0.237 64 Y C 1.121 177.117 175.900 0.159 0.000 1.017 64 Y CA 1.010 59.182 58.100 0.120 0.000 2.010 64 Y CB -2.839 35.672 38.460 0.084 0.000 1.582 64 Y HN 0.373 nan 8.280 nan 0.000 0.621 65 S N -1.165 114.702 115.700 0.278 0.000 2.655 65 S HA 0.671 5.140 4.470 -0.001 0.000 0.265 65 S C 0.607 175.406 174.600 0.331 0.000 1.240 65 S CA -0.399 57.955 58.200 0.257 0.000 0.986 65 S CB 1.761 65.085 63.200 0.206 0.000 0.985 65 S HN 0.212 nan 8.310 nan 0.000 0.562 66 S N 2.388 118.189 115.700 0.168 0.000 2.601 66 S HA 0.405 4.875 4.470 -0.001 0.000 0.271 66 S C -2.511 171.926 174.600 -0.271 0.000 1.305 66 S CA -0.860 57.328 58.200 -0.021 0.000 1.022 66 S CB 0.070 63.231 63.200 -0.064 0.000 0.940 66 S HN 0.573 nan 8.310 nan 0.000 0.525 67 P HA 0.143 nan 4.420 nan 0.000 0.263 67 P C -2.143 174.857 177.300 -0.500 0.000 1.195 67 P CA -0.780 61.558 63.100 -1.270 0.000 0.762 67 P CB -0.313 30.578 31.700 -1.348 0.000 0.799 68 P HA 0.360 nan 4.420 nan 0.000 0.277 68 P C -0.039 177.141 177.300 -0.200 0.000 1.271 68 P CA 0.184 63.187 63.100 -0.162 0.000 0.795 68 P CB 0.639 32.302 31.700 -0.063 0.000 1.101 69 G N -0.421 108.286 108.800 -0.155 0.000 2.650 69 G HA2 0.004 3.964 3.960 -0.001 0.000 0.686 69 G HA3 0.004 3.964 3.960 -0.001 0.000 0.686 69 G C -3.065 171.786 174.900 -0.080 0.000 1.205 69 G CA -0.747 44.242 45.100 -0.184 0.000 0.781 69 G HN 0.657 nan 8.290 nan 0.000 0.648 70 P HA 0.382 nan 4.420 nan 0.000 0.274 70 P C -2.345 175.011 177.300 0.094 0.000 1.231 70 P CA -1.134 62.016 63.100 0.083 0.000 0.790 70 P CB 0.660 32.454 31.700 0.157 0.000 0.951 71 P HA 0.009 nan 4.420 nan 0.000 0.267 71 P C -0.237 177.119 177.300 0.094 0.000 1.200 71 P CA 0.012 63.143 63.100 0.053 0.000 0.772 71 P CB 0.390 32.104 31.700 0.024 0.000 0.855 72 c N 2.386 121.042 118.600 0.094 0.000 2.605 72 c HA 0.109 4.678 4.570 -0.001 0.000 0.404 72 c C 2.432 176.550 174.090 0.046 0.000 1.284 72 c CA -0.503 55.882 56.329 0.093 0.000 2.199 72 c CB -0.342 42.224 42.510 0.094 0.000 2.647 72 c HN 0.676 nan 8.230 nan 0.000 0.604 73 c N 1.321 119.937 118.600 0.026 0.000 2.432 73 c HA -0.074 4.496 4.570 -0.001 0.000 0.280 73 c C 2.432 176.529 174.090 0.011 0.000 1.353 73 c CA 1.298 57.633 56.329 0.010 0.000 1.766 73 c CB -1.656 40.850 42.510 -0.006 0.000 1.924 73 c HN 1.036 nan 8.230 nan 0.000 0.509 74 S N 0.557 116.267 115.700 0.017 0.000 2.671 74 S HA 0.227 4.697 4.470 -0.001 0.000 0.220 74 S C 0.930 175.542 174.600 0.020 0.000 0.951 74 S CA 0.183 58.392 58.200 0.016 0.000 0.932 74 S CB -0.431 62.780 63.200 0.018 0.000 0.777 74 S HN 0.598 nan 8.310 nan 0.000 0.508 75 G N 1.169 109.982 108.800 0.021 0.000 2.414 75 G HA2 0.273 4.232 3.960 -0.001 0.000 0.236 75 G HA3 0.273 4.232 3.960 -0.001 0.000 0.236 75 G C 0.707 175.615 174.900 0.013 0.000 1.293 75 G CA -0.324 44.787 45.100 0.018 0.000 0.869 75 G HN 0.279 nan 8.290 nan 0.000 0.556 76 S N 0.960 116.667 115.700 0.012 0.000 2.387 76 S HA -0.215 4.254 4.470 -0.001 0.000 0.230 76 S C 2.585 177.190 174.600 0.008 0.000 1.035 76 S CA 1.824 60.030 58.200 0.010 0.000 1.014 76 S CB -0.172 63.035 63.200 0.011 0.000 0.836 76 S HN 0.906 nan 8.310 nan 0.000 0.466 77 S N 0.304 116.009 115.700 0.007 0.000 2.631 77 S HA 0.503 4.972 4.470 -0.001 0.000 0.217 77 S C 0.837 175.440 174.600 0.005 0.000 0.958 77 S CA 0.161 58.364 58.200 0.006 0.000 0.920 77 S CB -0.161 63.042 63.200 0.005 0.000 0.776 77 S HN 0.806 nan 8.310 nan 0.000 0.517 78 G N 0.449 109.253 108.800 0.006 0.000 2.479 78 G HA2 0.083 4.043 3.960 -0.001 0.000 0.686 78 G HA3 0.083 4.043 3.960 -0.001 0.000 0.686 78 G C -0.762 174.142 174.900 0.006 0.000 1.295 78 G CA -0.476 44.627 45.100 0.005 0.000 0.922 78 G HN 0.611 nan 8.290 nan 0.000 0.582 79 S N -0.313 115.390 115.700 0.005 0.000 2.438 79 S HA 0.721 5.190 4.470 -0.001 0.000 0.293 79 S C 0.520 175.123 174.600 0.005 0.000 1.141 79 S CA 0.306 58.510 58.200 0.006 0.000 1.080 79 S CB 0.786 63.988 63.200 0.003 0.000 0.978 79 S HN 1.093 nan 8.310 nan 0.000 0.479 80 S N 3.060 118.764 115.700 0.007 0.000 2.654 80 S HA 0.699 5.168 4.470 -0.001 0.000 0.283 80 S C 0.109 174.713 174.600 0.007 0.000 1.180 80 S CA -0.618 57.586 58.200 0.007 0.000 1.021 80 S CB 1.344 64.548 63.200 0.007 0.000 1.018 80 S HN 1.015 nan 8.310 nan 0.000 0.532 81 A N 0.862 123.685 122.820 0.006 0.000 2.546 81 A HA 0.481 4.801 4.320 -0.001 0.000 0.243 81 A C 1.399 178.988 177.584 0.009 0.000 1.063 81 A CA 0.483 52.523 52.037 0.005 0.000 0.757 81 A CB -1.069 17.933 19.000 0.004 0.000 0.991 81 A HN 1.779 nan 8.150 nan 0.000 0.503 82 G N 0.369 109.175 108.800 0.010 0.000 2.157 82 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.239 82 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.239 82 G C 0.668 175.584 174.900 0.027 0.000 0.982 82 G CA 0.504 45.615 45.100 0.017 0.000 0.650 82 G HN 2.265 nan 8.290 nan 0.000 0.527 83 c N 0.308 118.921 118.600 0.021 0.000 2.652 83 c HA 0.794 5.364 4.570 -0.001 0.000 0.412 83 c C 1.094 175.195 174.090 0.018 0.000 1.294 83 c CA -0.068 56.278 56.329 0.029 0.000 2.127 83 c CB 1.145 43.666 42.510 0.019 0.000 2.691 83 c HN 0.960 nan 8.230 nan 0.000 0.615 84 S N 1.224 116.945 115.700 0.035 0.000 2.462 84 S HA 0.363 4.833 4.470 -0.001 0.000 0.294 84 S C 1.116 175.667 174.600 -0.083 0.000 1.144 84 S CA -0.609 57.570 58.200 -0.035 0.000 1.088 84 S CB 0.516 63.707 63.200 -0.015 0.000 1.009 84 S HN 0.895 nan 8.310 nan 0.000 0.484 85 R N 2.543 122.959 120.500 -0.140 0.000 2.189 85 R HA -0.060 4.280 4.340 -0.001 0.000 0.223 85 R C 0.626 176.791 176.300 -0.225 0.000 1.092 85 R CA 1.662 57.675 56.100 -0.145 0.000 0.989 85 R CB -0.138 30.083 30.300 -0.132 0.000 0.876 85 R HN 0.689 nan 8.270 nan 0.000 0.457 86 D N -0.718 119.415 120.400 -0.446 0.000 2.218 86 D HA -0.153 4.487 4.640 -0.001 0.000 0.204 86 D C 1.527 177.569 176.300 -0.429 0.000 0.976 86 D CA 0.953 54.527 54.000 -0.710 0.000 0.853 86 D CB -0.039 39.739 40.800 -1.703 0.000 0.939 86 D HN 0.281 nan 8.370 nan 0.000 0.481 87 c N 0.912 119.448 118.600 -0.108 0.000 2.409 87 c HA -0.095 4.475 4.570 -0.001 0.000 0.284 87 c C 1.518 175.644 174.090 0.060 0.000 1.354 87 c CA 0.482 56.911 56.329 0.166 0.000 1.787 87 c CB -0.574 42.054 42.510 0.197 0.000 1.900 87 c HN 0.355 nan 8.230 nan 0.000 0.520 88 D N -0.256 120.130 120.400 -0.023 0.000 2.398 88 D HA 0.074 4.714 4.640 -0.001 0.000 0.210 88 D C 0.788 177.062 176.300 -0.043 0.000 1.094 88 D CA 0.351 54.339 54.000 -0.020 0.000 0.839 88 D CB -0.013 40.771 40.800 -0.026 0.000 0.963 88 D HN 0.527 nan 8.370 nan 0.000 0.506 89 E N 1.371 121.519 120.200 -0.086 0.000 2.342 89 E HA 0.292 4.642 4.350 -0.001 0.000 0.257 89 E C -2.180 174.396 176.600 -0.039 0.000 1.150 89 E CA -1.860 54.490 56.400 -0.085 0.000 0.926 89 E CB -0.101 29.505 29.700 -0.156 0.000 1.074 89 E HN -0.072 nan 8.360 nan 0.000 0.449 90 P HA 0.022 nan 4.420 nan 0.000 0.264 90 P C 0.288 177.600 177.300 0.020 0.000 1.183 90 P CA 0.364 63.465 63.100 0.000 0.000 0.763 90 P CB 0.372 32.070 31.700 -0.003 0.000 0.807 91 L N 1.336 122.586 121.223 0.045 0.000 2.591 91 L HA -0.030 4.309 4.340 -0.001 0.000 0.228 91 L C 1.803 178.713 176.870 0.068 0.000 1.133 91 L CA 0.382 55.269 54.840 0.078 0.000 0.880 91 L CB -0.920 41.191 42.059 0.087 0.000 1.033 91 L HN 0.403 nan 8.230 nan 0.000 0.450 92 T N 0.131 114.713 114.554 0.046 0.000 2.649 92 T HA -0.241 4.109 4.350 -0.001 0.000 0.268 92 T C 1.970 176.696 174.700 0.043 0.000 1.036 92 T CA 2.227 64.351 62.100 0.040 0.000 1.157 92 T CB -0.260 68.624 68.868 0.026 0.000 0.861 92 T HN 0.568 nan 8.240 nan 0.000 0.445 93 S N 0.567 116.294 115.700 0.044 0.000 2.524 93 S HA 0.279 4.749 4.470 -0.001 0.000 0.216 93 S C 0.714 175.349 174.600 0.060 0.000 0.987 93 S CA -0.313 57.913 58.200 0.044 0.000 0.909 93 S CB -0.443 62.778 63.200 0.035 0.000 0.781 93 S HN 0.364 nan 8.310 nan 0.000 0.521 94 L N 2.318 123.590 121.223 0.081 0.000 2.452 94 L HA 0.292 4.631 4.340 -0.001 0.000 0.267 94 L C 0.263 177.175 176.870 0.071 0.000 1.188 94 L CA -0.315 54.585 54.840 0.101 0.000 0.821 94 L CB 0.280 42.435 42.059 0.158 0.000 1.102 94 L HN 0.040 nan 8.230 nan 0.000 0.470 95 T N 2.827 117.412 114.554 0.050 0.000 2.856 95 T HA 0.225 4.574 4.350 -0.001 0.000 0.292 95 T C -2.316 172.393 174.700 0.016 0.000 0.980 95 T CA -0.974 61.142 62.100 0.027 0.000 1.091 95 T CB 0.931 69.788 68.868 -0.019 0.000 0.936 95 T HN 0.406 nan 8.240 nan 0.000 0.503 96 P HA 0.193 nan 4.420 nan 0.000 0.268 96 P C -0.357 176.940 177.300 -0.005 0.000 1.282 96 P CA -0.100 63.045 63.100 0.074 0.000 0.880 96 P CB 0.205 31.977 31.700 0.120 0.000 0.971 97 R N 1.909 122.389 120.500 -0.033 0.000 3.014 97 R HA 0.547 4.887 4.340 -0.001 0.000 0.262 97 R C -0.490 175.856 176.300 0.078 0.000 1.066 97 R CA -0.709 55.351 56.100 -0.067 0.000 0.939 97 R CB -0.237 29.807 30.300 -0.426 0.000 1.372 97 R HN 0.172 nan 8.270 nan 0.000 0.431 98 c N 0.528 119.197 118.600 0.115 0.000 3.336 98 c HA 0.155 4.725 4.570 -0.001 0.000 0.291 98 c C 1.521 175.662 174.090 0.085 0.000 1.363 98 c CA -0.197 56.233 56.329 0.169 0.000 1.737 98 c CB -0.907 41.767 42.510 0.272 0.000 2.274 98 c HN 0.809 nan 8.230 nan 0.000 0.663 99 N N 2.071 120.753 118.700 -0.029 0.000 2.457 99 N HA -0.074 4.666 4.740 -0.001 0.000 0.180 99 N C 0.460 175.817 175.510 -0.255 0.000 1.050 99 N CA 1.340 54.334 53.050 -0.093 0.000 0.906 99 N CB -0.183 38.252 38.487 -0.087 0.000 0.968 99 N HN 0.621 nan 8.380 nan 0.000 0.445 100 T N -5.701 108.597 114.554 -0.427 0.000 2.816 100 T HA 0.708 5.058 4.350 -0.001 0.000 0.299 100 T C 0.772 175.105 174.700 -0.612 0.000 1.230 100 T CA -0.306 61.337 62.100 -0.762 0.000 1.007 100 T CB 1.379 69.217 68.868 -1.716 0.000 1.289 100 T HN -0.015 nan 8.240 nan 0.000 0.508 101 A N -0.168 122.332 122.820 -0.534 0.000 1.933 101 A HA 0.069 4.389 4.320 -0.001 0.000 0.218 101 A C 1.814 179.389 177.584 -0.016 0.000 1.175 101 A CA 1.596 53.541 52.037 -0.153 0.000 0.628 101 A CB -1.285 17.742 19.000 0.046 0.000 0.814 101 A HN 1.038 nan 8.150 nan 0.000 0.444 102 W N -0.484 120.823 121.300 0.012 0.000 2.518 102 W HA 0.103 4.762 4.660 -0.001 0.000 0.273 102 W C 1.300 177.836 176.519 0.028 0.000 1.247 102 W CA 0.742 58.097 57.345 0.017 0.000 1.288 102 W CB -0.665 28.801 29.460 0.010 0.000 1.107 102 W HN 0.219 nan 8.180 nan 0.000 0.586 103 N N 0.857 119.433 118.700 -0.207 0.000 2.270 103 N HA -0.056 4.684 4.740 -0.001 0.000 0.181 103 N C 1.785 177.295 175.510 0.000 0.000 1.016 103 N CA 1.358 54.359 53.050 -0.082 0.000 0.870 103 N CB -0.235 38.140 38.487 -0.187 0.000 0.979 103 N HN 0.130 nan 8.380 nan 0.000 0.431 104 R N 0.229 120.721 120.500 -0.013 0.000 2.115 104 R HA 0.041 4.380 4.340 -0.001 0.000 0.226 104 R C 1.787 178.137 176.300 0.083 0.000 1.100 104 R CA 0.632 56.769 56.100 0.061 0.000 0.980 104 R CB -0.260 30.079 30.300 0.064 0.000 0.875 104 R HN 0.253 nan 8.270 nan 0.000 0.445 105 L N 0.665 121.940 121.223 0.087 0.000 2.093 105 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 105 L C 2.462 179.393 176.870 0.101 0.000 1.085 105 L CA 1.117 56.014 54.840 0.095 0.000 0.755 105 L CB -0.255 41.873 42.059 0.116 0.000 0.904 105 L HN 0.016 nan 8.230 nan 0.000 0.435 106 K N 0.547 121.014 120.400 0.111 0.000 2.057 106 K HA -0.196 4.124 4.320 -0.001 0.000 0.206 106 K C 1.931 178.603 176.600 0.120 0.000 1.050 106 K CA 1.397 57.750 56.287 0.110 0.000 0.935 106 K CB -0.536 32.029 32.500 0.109 0.000 0.715 106 K HN 0.043 nan 8.250 nan 0.000 0.439 107 L N 1.390 122.689 121.223 0.127 0.000 2.042 107 L HA -0.158 4.182 4.340 -0.001 0.000 0.210 107 L C 1.771 178.747 176.870 0.176 0.000 1.076 107 L CA 2.488 57.426 54.840 0.163 0.000 0.749 107 L CB -1.005 41.164 42.059 0.183 0.000 0.893 107 L HN 0.467 nan 8.230 nan 0.000 0.432 108 D N -1.691 118.805 120.400 0.160 0.000 2.117 108 D HA -0.280 4.359 4.640 -0.001 0.000 0.197 108 D C 2.161 178.609 176.300 0.246 0.000 0.987 108 D CA 1.324 55.448 54.000 0.207 0.000 0.829 108 D CB -0.131 40.729 40.800 0.100 0.000 0.961 108 D HN 0.550 nan 8.370 nan 0.000 0.460 109 Q N -0.224 119.668 119.800 0.153 0.000 2.061 109 Q HA -0.157 4.183 4.340 -0.001 0.000 0.204 109 Q C 2.157 178.264 176.000 0.178 0.000 0.984 109 Q CA 1.565 57.452 55.803 0.139 0.000 0.846 109 Q CB 0.056 28.854 28.738 0.101 0.000 0.902 109 Q HN 0.276 nan 8.270 nan 0.000 0.421 110 V N 0.749 120.767 119.914 0.173 0.000 2.307 110 V HA -0.241 3.879 4.120 -0.001 0.000 0.245 110 V C 2.582 178.798 176.094 0.204 0.000 1.045 110 V CA 2.118 64.520 62.300 0.170 0.000 1.024 110 V CB -1.130 30.787 31.823 0.156 0.000 0.651 110 V HN 0.672 nan 8.190 nan 0.000 0.449 111 T N -2.610 112.087 114.554 0.239 0.000 2.929 111 T HA -0.234 4.116 4.350 -0.001 0.000 0.271 111 T C 1.608 176.342 174.700 0.057 0.000 1.085 111 T CA 1.618 63.864 62.100 0.242 0.000 1.125 111 T CB -0.454 68.557 68.868 0.238 0.000 0.874 111 T HN 0.632 nan 8.240 nan 0.000 0.494 112 H N -0.042 119.100 119.070 0.119 0.000 2.654 112 H HA 0.355 4.910 4.556 -0.001 0.000 0.264 112 H C 0.889 176.255 175.328 0.063 0.000 0.954 112 H CA -0.041 56.052 56.048 0.076 0.000 1.199 112 H CB 0.471 30.271 29.762 0.063 0.000 1.446 112 H HN 0.376 nan 8.280 nan 0.000 0.516 113 K N 2.038 122.543 120.400 0.175 0.000 2.350 113 K HA 0.006 4.326 4.320 -0.001 0.000 0.279 113 K C 1.158 177.830 176.600 0.121 0.000 1.027 113 K CA 0.068 56.434 56.287 0.133 0.000 0.969 113 K CB 0.924 33.498 32.500 0.123 0.000 0.954 113 K HN 0.090 nan 8.250 nan 0.000 0.474 114 S N 1.287 117.049 115.700 0.104 0.000 2.419 114 S HA -0.172 4.298 4.470 -0.001 0.000 0.233 114 S C 1.595 176.326 174.600 0.219 0.000 1.016 114 S CA 1.452 59.720 58.200 0.115 0.000 0.974 114 S CB -0.261 62.976 63.200 0.061 0.000 0.786 114 S HN 0.712 nan 8.310 nan 0.000 0.492 115 S N 0.523 116.345 115.700 0.203 0.000 2.562 115 S HA 0.213 4.683 4.470 -0.001 0.000 0.221 115 S C 0.849 175.672 174.600 0.372 0.000 0.975 115 S CA -0.115 58.262 58.200 0.296 0.000 0.918 115 S CB -0.018 63.280 63.200 0.163 0.000 0.772 115 S HN 0.675 nan 8.310 nan 0.000 0.531 116 E N 0.643 121.020 120.200 0.297 0.000 3.722 116 E HA 0.599 4.949 4.350 -0.001 0.000 0.276 116 E C 0.852 177.645 176.600 0.321 0.000 0.942 116 E CA -0.307 56.273 56.400 0.301 0.000 1.088 116 E CB -0.131 29.666 29.700 0.162 0.000 2.828 116 E HN 0.379 nan 8.360 nan 0.000 0.539 117 G N 0.667 109.590 108.800 0.205 0.000 2.568 117 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.222 117 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.222 117 G C -0.801 174.244 174.900 0.241 0.000 1.321 117 G CA -0.159 44.999 45.100 0.098 0.000 0.893 117 G HN 0.486 nan 8.290 nan 0.000 0.569 118 F N -1.375 118.610 119.950 0.059 0.000 2.643 118 F HA 0.880 5.406 4.527 -0.001 0.000 0.314 118 F C -0.577 175.271 175.800 0.080 0.000 1.096 118 F CA -1.577 56.463 58.000 0.066 0.000 0.953 118 F CB 1.270 40.248 39.000 -0.038 0.000 1.345 118 F HN 1.301 nan 8.300 nan 0.000 0.468 119 Y N -0.581 119.853 120.300 0.222 0.000 2.553 119 Y HA 0.865 5.415 4.550 -0.001 0.000 0.347 119 Y C -2.001 174.075 175.900 0.293 0.000 1.019 119 Y CA -2.003 56.166 58.100 0.116 0.000 1.032 119 Y CB 1.362 39.902 38.460 0.132 0.000 1.284 119 Y HN 0.621 nan 8.280 nan 0.000 0.466 120 V N 1.775 121.885 119.914 0.326 0.000 2.604 120 V HA 0.595 4.715 4.120 -0.001 0.000 0.305 120 V C -0.748 175.560 176.094 0.357 0.000 1.043 120 V CA -0.666 61.824 62.300 0.316 0.000 0.888 120 V CB 1.624 33.607 31.823 0.267 0.000 0.995 120 V HN 1.062 nan 8.190 nan 0.000 0.429 121 c N 5.994 124.835 118.600 0.402 0.000 2.563 121 c HA 0.598 5.168 4.570 -0.001 0.000 0.314 121 c C -2.538 171.771 174.090 0.364 0.000 1.199 121 c CA -1.374 55.177 56.329 0.370 0.000 1.564 121 c CB 2.260 44.983 42.510 0.355 0.000 2.173 121 c HN 0.659 nan 8.230 nan 0.000 0.485 122 P HA 0.237 nan 4.420 nan 0.000 0.271 122 P C 0.097 176.991 177.300 -0.677 0.000 1.216 122 P CA 0.670 63.540 63.100 -0.383 0.000 0.776 122 P CB 0.888 32.298 31.700 -0.483 0.000 0.881 123 G N 1.401 109.579 108.800 -1.037 0.000 2.928 123 G HA2 0.081 4.041 3.960 -0.001 0.000 0.163 123 G HA3 0.081 4.041 3.960 -0.001 0.000 0.163 123 G C 1.339 175.772 174.900 -0.778 0.000 1.573 123 G CA 0.308 44.572 45.100 -1.392 0.000 1.084 123 G HN 0.526 nan 8.290 nan 0.000 0.569 124 S N 0.170 115.611 115.700 -0.432 0.000 2.441 124 S HA -0.255 4.215 4.470 -0.001 0.000 0.242 124 S C 1.813 176.349 174.600 -0.108 0.000 1.018 124 S CA 2.121 60.214 58.200 -0.180 0.000 0.988 124 S CB -0.768 62.419 63.200 -0.021 0.000 0.778 124 S HN 0.794 nan 8.310 nan 0.000 0.498 125 H N 2.146 121.078 119.070 -0.230 0.000 2.547 125 H HA 0.216 4.771 4.556 -0.001 0.000 0.266 125 H C 0.751 175.952 175.328 -0.211 0.000 0.988 125 H CA 0.071 55.995 56.048 -0.207 0.000 1.147 125 H CB -0.703 28.830 29.762 -0.382 0.000 1.365 125 H HN 0.660 nan 8.280 nan 0.000 0.589 126 R N 2.105 122.304 120.500 -0.502 0.000 2.643 126 R HA 0.224 4.564 4.340 -0.001 0.000 0.270 126 R C -2.069 173.963 176.300 -0.447 0.000 1.061 126 R CA -1.269 54.548 56.100 -0.471 0.000 1.107 126 R CB -0.113 30.008 30.300 -0.298 0.000 0.999 126 R HN 0.057 nan 8.270 nan 0.000 0.460 127 P HA -0.056 nan 4.420 nan 0.000 0.306 127 P C -0.244 176.903 177.300 -0.254 0.000 1.301 127 P CA -0.262 62.597 63.100 -0.402 0.000 0.744 127 P CB 0.212 31.611 31.700 -0.502 0.000 1.400 128 R N -0.299 120.084 120.500 -0.195 0.000 2.472 128 R HA -0.107 4.233 4.340 -0.001 0.000 0.221 128 R C 0.907 177.141 176.300 -0.110 0.000 1.155 128 R CA 0.892 56.914 56.100 -0.131 0.000 1.088 128 R CB -0.911 29.323 30.300 -0.110 0.000 0.814 128 R HN 0.335 nan 8.270 nan 0.000 0.489 129 E N 1.046 121.171 120.200 -0.125 0.000 2.516 129 E HA -0.049 4.301 4.350 -0.001 0.000 0.199 129 E C 1.745 178.316 176.600 -0.049 0.000 1.069 129 E CA 0.701 57.060 56.400 -0.069 0.000 0.876 129 E CB 0.131 29.803 29.700 -0.047 0.000 0.843 129 E HN 0.561 nan 8.360 nan 0.000 0.530 130 A N 2.485 125.265 122.820 -0.068 0.000 1.908 130 A HA -0.304 4.016 4.320 -0.001 0.000 0.218 130 A C 2.074 179.640 177.584 -0.029 0.000 1.181 130 A CA 2.218 54.228 52.037 -0.044 0.000 0.627 130 A CB -0.422 18.548 19.000 -0.051 0.000 0.818 130 A HN 0.255 nan 8.150 nan 0.000 0.445 131 K N 0.582 120.960 120.400 -0.037 0.000 2.227 131 K HA -0.230 4.090 4.320 -0.001 0.000 0.208 131 K C 1.037 177.623 176.600 -0.024 0.000 1.045 131 K CA 2.572 58.840 56.287 -0.031 0.000 0.931 131 K CB -0.775 31.705 32.500 -0.033 0.000 0.721 131 K HN 0.634 nan 8.250 nan 0.000 0.469 132 S N -3.108 112.582 115.700 -0.018 0.000 2.760 132 S HA 0.171 4.641 4.470 -0.001 0.000 0.263 132 S C 1.214 175.806 174.600 -0.013 0.000 1.007 132 S CA -0.175 58.014 58.200 -0.019 0.000 1.358 132 S CB -0.751 62.437 63.200 -0.022 0.000 1.228 132 S HN 0.312 nan 8.310 nan 0.000 0.684 133 c N 2.684 121.288 118.600 0.007 0.000 2.437 133 c HA 0.511 5.081 4.570 -0.001 0.000 0.283 133 c C 1.865 175.978 174.090 0.037 0.000 1.424 133 c CA 0.729 57.078 56.329 0.034 0.000 1.782 133 c CB -1.669 40.883 42.510 0.070 0.000 1.833 133 c HN 1.078 nan 8.230 nan 0.000 0.532 134 G N -0.643 108.169 108.800 0.019 0.000 2.757 134 G HA2 0.277 4.237 3.960 -0.001 0.000 0.638 134 G HA3 0.277 4.237 3.960 -0.001 0.000 0.638 134 G C -0.041 174.874 174.900 0.025 0.000 1.344 134 G CA -0.552 44.539 45.100 -0.015 0.000 0.855 134 G HN 0.737 nan 8.290 nan 0.000 0.537 135 G N -1.047 107.704 108.800 -0.081 0.000 2.583 135 G HA2 0.679 4.638 3.960 -0.001 0.000 0.280 135 G HA3 0.679 4.638 3.960 -0.001 0.000 0.280 135 G C -0.987 173.620 174.900 -0.487 0.000 1.376 135 G CA -0.007 45.017 45.100 -0.126 0.000 1.043 135 G HN 0.586 nan 8.290 nan 0.000 0.538 136 P HA -0.076 nan 4.420 nan 0.000 0.219 136 P C 1.326 178.232 177.300 -0.656 0.000 1.146 136 P CA 1.526 64.212 63.100 -0.690 0.000 0.808 136 P CB 0.103 31.584 31.700 -0.366 0.000 0.779 137 D N -1.079 119.001 120.400 -0.533 0.000 2.178 137 D HA -0.091 4.548 4.640 -0.001 0.000 0.201 137 D C 1.039 176.781 176.300 -0.930 0.000 0.980 137 D CA 1.331 54.983 54.000 -0.580 0.000 0.842 137 D CB -0.979 39.634 40.800 -0.312 0.000 0.948 137 D HN 0.119 nan 8.370 nan 0.000 0.472 138 S N -0.556 114.693 115.700 -0.752 0.000 2.577 138 S HA 0.181 4.651 4.470 -0.001 0.000 0.219 138 S C -0.227 174.009 174.600 -0.607 0.000 0.962 138 S CA -0.592 57.238 58.200 -0.617 0.000 0.921 138 S CB -0.506 62.536 63.200 -0.264 0.000 0.789 138 S HN 0.226 nan 8.310 nan 0.000 0.497 139 F N 0.242 120.072 119.950 -0.200 0.000 3.090 139 F HA -0.296 4.230 4.527 -0.001 0.000 0.282 139 F C 0.129 175.858 175.800 -0.119 0.000 0.923 139 F CA 0.024 57.889 58.000 -0.225 0.000 0.977 139 F CB -3.127 35.846 39.000 -0.046 0.000 0.954 139 F HN 0.241 nan 8.300 nan 0.000 0.695 140 Y N -3.910 116.402 120.300 0.020 0.000 4.324 140 Y HA -0.320 4.229 4.550 -0.001 0.000 0.224 140 Y C 1.081 177.025 175.900 0.073 0.000 1.113 140 Y CA 0.426 58.539 58.100 0.022 0.000 1.887 140 Y CB -2.293 36.183 38.460 0.027 0.000 1.602 140 Y HN 0.475 nan 8.280 nan 0.000 0.654 141 c N -0.600 118.104 118.600 0.174 0.000 3.276 141 c HA 0.737 5.307 4.570 -0.001 0.000 0.226 141 c C 1.830 175.957 174.090 0.062 0.000 1.502 141 c CA -0.403 56.046 56.329 0.201 0.000 1.488 141 c CB -0.430 42.311 42.510 0.384 0.000 2.014 141 c HN 0.648 nan 8.230 nan 0.000 0.492 142 A N 0.697 123.513 122.820 -0.007 0.000 2.014 142 A HA 0.176 4.495 4.320 -0.001 0.000 0.218 142 A C 1.132 178.629 177.584 -0.144 0.000 1.163 142 A CA 1.270 53.263 52.037 -0.074 0.000 0.652 142 A CB 0.065 19.024 19.000 -0.069 0.000 0.808 142 A HN 0.580 nan 8.150 nan 0.000 0.449 143 S N -2.769 112.843 115.700 -0.146 0.000 2.599 143 S HA 0.485 4.954 4.470 -0.001 0.000 0.287 143 S C -1.078 173.377 174.600 -0.243 0.000 1.105 143 S CA -0.781 57.277 58.200 -0.237 0.000 0.899 143 S CB 0.617 63.754 63.200 -0.104 0.000 1.100 143 S HN 0.464 nan 8.310 nan 0.000 0.482 144 W N 0.821 122.090 121.300 -0.052 0.000 2.158 144 W HA 0.431 5.091 4.660 -0.001 0.000 0.339 144 W C 1.463 177.946 176.519 -0.059 0.000 1.294 144 W CA 1.223 58.499 57.345 -0.116 0.000 1.231 144 W CB 0.188 29.500 29.460 -0.247 0.000 1.143 144 W HN 1.077 nan 8.180 nan 0.000 0.571 145 G N -0.356 108.598 108.800 0.256 0.000 2.254 145 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.225 145 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.225 145 G C 0.757 175.761 174.900 0.173 0.000 1.003 145 G CA 0.072 45.270 45.100 0.163 0.000 0.622 145 G HN 0.619 nan 8.290 nan 0.000 0.507 146 c N 2.450 121.160 118.600 0.182 0.000 2.464 146 c HA 0.278 4.847 4.570 -0.001 0.000 0.278 146 c C 1.390 175.628 174.090 0.247 0.000 1.375 146 c CA 0.662 57.105 56.329 0.190 0.000 1.761 146 c CB -0.559 42.051 42.510 0.166 0.000 1.944 146 c HN 0.686 nan 8.230 nan 0.000 0.509 147 E N 1.878 122.261 120.200 0.305 0.000 2.313 147 E HA 0.113 4.463 4.350 -0.001 0.000 0.276 147 E C 0.360 177.089 176.600 0.214 0.000 1.031 147 E CA 0.524 57.126 56.400 0.337 0.000 0.857 147 E CB 0.699 30.697 29.700 0.496 0.000 1.040 147 E HN 0.471 nan 8.360 nan 0.000 0.408 148 T N -0.302 114.340 114.554 0.148 0.000 3.010 148 T HA 0.199 4.548 4.350 -0.001 0.000 0.257 148 T C 0.429 175.114 174.700 -0.025 0.000 1.020 148 T CA 0.436 62.547 62.100 0.018 0.000 0.938 148 T CB -0.003 68.796 68.868 -0.114 0.000 1.049 148 T HN 0.605 nan 8.240 nan 0.000 0.522 149 T N -1.523 113.037 114.554 0.010 0.000 2.648 149 T HA 0.720 5.069 4.350 -0.001 0.000 0.304 149 T C -0.092 174.563 174.700 -0.076 0.000 1.312 149 T CA -0.395 61.664 62.100 -0.068 0.000 1.023 149 T CB 1.280 70.092 68.868 -0.094 0.000 1.612 149 T HN 1.071 nan 8.240 nan 0.000 0.487 150 G N 0.004 108.688 108.800 -0.195 0.000 2.355 150 G HA2 0.326 4.286 3.960 -0.001 0.000 0.619 150 G HA3 0.326 4.286 3.960 -0.001 0.000 0.619 150 G C -1.566 172.869 174.900 -0.775 0.000 1.337 150 G CA -0.916 43.916 45.100 -0.446 0.000 0.993 150 G HN 0.755 nan 8.290 nan 0.000 0.599 151 R N 0.224 119.903 120.500 -1.369 0.000 2.346 151 R HA 0.590 4.929 4.340 -0.001 0.000 0.309 151 R C -0.160 175.690 176.300 -0.750 0.000 1.119 151 R CA 0.055 55.626 56.100 -0.881 0.000 1.112 151 R CB 0.163 29.975 30.300 -0.813 0.000 1.132 151 R HN 1.493 nan 8.270 nan 0.000 0.538 152 V N 2.052 121.533 119.914 -0.722 0.000 3.114 152 V HA 0.363 4.483 4.120 -0.001 0.000 0.308 152 V C 0.695 176.322 176.094 -0.779 0.000 1.168 152 V CA -1.016 60.758 62.300 -0.878 0.000 1.015 152 V CB 1.447 32.226 31.823 -1.739 0.000 1.050 152 V HN 0.589 nan 8.190 nan 0.000 0.433 153 Y N 0.400 120.399 120.300 -0.501 0.000 2.352 153 Y HA -0.018 4.531 4.550 -0.001 0.000 0.292 153 Y C 1.615 177.452 175.900 -0.104 0.000 1.136 153 Y CA 1.008 58.989 58.100 -0.198 0.000 1.227 153 Y CB -0.831 37.624 38.460 -0.009 0.000 0.991 153 Y HN 0.753 nan 8.280 nan 0.000 0.545 154 W N 0.563 121.635 121.300 -0.381 0.000 3.204 154 W HA 0.320 4.980 4.660 -0.001 0.000 0.249 154 W C 0.240 176.653 176.519 -0.177 0.000 1.322 154 W CA -0.614 56.587 57.345 -0.238 0.000 1.593 154 W CB -0.178 29.012 29.460 -0.450 0.000 1.122 154 W HN -0.315 nan 8.180 nan 0.000 0.710 155 K N 1.799 122.031 120.400 -0.280 0.000 4.116 155 K HA -0.187 4.133 4.320 -0.001 0.000 0.277 155 K C -2.186 174.326 176.600 -0.146 0.000 0.835 155 K CA 0.606 56.748 56.287 -0.242 0.000 0.740 155 K CB -1.626 30.799 32.500 -0.126 0.000 1.714 155 K HN 0.346 nan 8.250 nan 0.000 0.433 156 P HA 0.052 nan 4.420 nan 0.000 0.267 156 P C -0.067 177.198 177.300 -0.058 0.000 1.205 156 P CA 0.071 63.156 63.100 -0.025 0.000 0.765 156 P CB 0.967 32.683 31.700 0.027 0.000 0.828 157 S N 1.325 117.008 115.700 -0.029 0.000 2.720 157 S HA 0.798 5.267 4.470 -0.001 0.000 0.287 157 S C -0.770 173.794 174.600 -0.061 0.000 1.168 157 S CA -0.757 57.406 58.200 -0.062 0.000 0.832 157 S CB 1.787 64.953 63.200 -0.057 0.000 1.166 157 S HN 0.601 nan 8.310 nan 0.000 0.493 158 S N -0.505 115.128 115.700 -0.112 0.000 2.547 158 S HA 0.563 5.033 4.470 -0.001 0.000 0.270 158 S C 0.112 174.639 174.600 -0.122 0.000 1.150 158 S CA 0.036 58.143 58.200 -0.155 0.000 0.850 158 S CB 1.292 64.236 63.200 -0.426 0.000 1.118 158 S HN 1.557 nan 8.310 nan 0.000 0.461 159 S N 2.166 117.858 115.700 -0.014 0.000 2.556 159 S HA 0.153 4.622 4.470 -0.001 0.000 0.216 159 S C 1.216 175.882 174.600 0.109 0.000 0.970 159 S CA -0.067 58.159 58.200 0.044 0.000 0.912 159 S CB -0.399 62.856 63.200 0.090 0.000 0.790 159 S HN 0.914 nan 8.310 nan 0.000 0.504 160 W N 0.565 121.897 121.300 0.053 0.000 2.871 160 W HA 0.422 5.082 4.660 -0.001 0.000 0.267 160 W C -0.286 176.311 176.519 0.129 0.000 1.180 160 W CA -0.171 57.222 57.345 0.079 0.000 1.463 160 W CB -0.730 28.752 29.460 0.035 0.000 0.966 160 W HN 0.080 nan 8.180 nan 0.000 0.605 161 D N 1.013 120.852 120.400 -0.935 0.000 2.368 161 D HA -0.037 4.603 4.640 -0.001 0.000 0.240 161 D C 0.585 176.857 176.300 -0.045 0.000 1.169 161 D CA 0.122 53.640 54.000 -0.803 0.000 0.906 161 D CB 0.773 41.004 40.800 -0.948 0.000 1.187 161 D HN -0.132 nan 8.370 nan 0.000 0.435 162 Y N 0.548 120.924 120.300 0.126 0.000 2.523 162 Y HA 0.209 4.758 4.550 -0.001 0.000 0.279 162 Y C 0.707 176.668 175.900 0.102 0.000 1.139 162 Y CA -0.110 58.128 58.100 0.231 0.000 1.296 162 Y CB -0.613 38.123 38.460 0.459 0.000 1.045 162 Y HN 0.266 nan 8.280 nan 0.000 0.538 163 I N -2.692 117.886 120.570 0.015 0.000 2.994 163 I HA 0.662 4.831 4.170 -0.001 0.000 0.306 163 I C -0.482 175.471 176.117 -0.272 0.000 1.195 163 I CA -1.231 59.902 61.300 -0.278 0.000 1.001 163 I CB 2.495 40.119 38.000 -0.627 0.000 1.244 163 I HN -0.149 nan 8.210 nan 0.000 0.437 164 T N 1.150 115.537 114.554 -0.277 0.000 2.888 164 T HA 0.823 5.173 4.350 -0.001 0.000 0.284 164 T C -0.540 174.009 174.700 -0.253 0.000 1.017 164 T CA -0.724 61.239 62.100 -0.228 0.000 1.022 164 T CB 1.951 70.713 68.868 -0.177 0.000 1.013 164 T HN 0.529 nan 8.240 nan 0.000 0.465 165 V N 1.946 121.754 119.914 -0.176 0.000 2.709 165 V HA 0.733 4.853 4.120 -0.001 0.000 0.308 165 V C -0.842 175.248 176.094 -0.007 0.000 1.062 165 V CA -0.662 61.572 62.300 -0.110 0.000 0.901 165 V CB 1.844 33.656 31.823 -0.017 0.000 1.003 165 V HN 1.131 nan 8.190 nan 0.000 0.425 166 D N 1.820 122.238 120.400 0.029 0.000 2.664 166 D HA 0.357 4.997 4.640 -0.001 0.000 0.292 166 D C -1.044 175.343 176.300 0.145 0.000 1.214 166 D CA -0.616 53.420 54.000 0.061 0.000 0.932 166 D CB 1.845 42.593 40.800 -0.086 0.000 1.420 166 D HN 0.412 nan 8.370 nan 0.000 0.471 167 N N 0.946 119.701 118.700 0.091 0.000 2.520 167 N HA 0.066 4.805 4.740 -0.001 0.000 0.273 167 N C 0.496 175.996 175.510 -0.016 0.000 1.155 167 N CA -0.020 53.040 53.050 0.018 0.000 0.967 167 N CB 1.004 39.440 38.487 -0.086 0.000 1.092 167 N HN 0.403 nan 8.380 nan 0.000 0.457 168 N N 1.679 120.357 118.700 -0.037 0.000 2.376 168 N HA 0.087 4.826 4.740 -0.001 0.000 0.177 168 N C -0.333 175.189 175.510 0.020 0.000 1.024 168 N CA 0.777 53.805 53.050 -0.037 0.000 0.893 168 N CB 0.318 38.758 38.487 -0.079 0.000 0.980 168 N HN 0.457 nan 8.380 nan 0.000 0.439 169 L N -0.151 121.115 121.223 0.072 0.000 2.319 169 L HA 0.417 4.756 4.340 -0.001 0.000 0.267 169 L C 0.358 177.334 176.870 0.177 0.000 1.011 169 L CA -1.075 53.818 54.840 0.087 0.000 0.818 169 L CB 1.852 43.946 42.059 0.058 0.000 1.316 169 L HN 0.040 nan 8.230 nan 0.000 0.432 170 T N -3.721 110.890 114.554 0.094 0.000 2.816 170 T HA 0.113 4.463 4.350 -0.001 0.000 0.282 170 T C 1.234 175.821 174.700 -0.188 0.000 0.993 170 T CA 0.039 62.166 62.100 0.044 0.000 0.994 170 T CB 1.251 70.135 68.868 0.027 0.000 1.025 170 T HN 0.825 nan 8.240 nan 0.000 0.529 171 T N -0.918 113.382 114.554 -0.422 0.000 2.788 171 T HA -0.160 4.190 4.350 -0.001 0.000 0.268 171 T C 2.188 176.805 174.700 -0.137 0.000 1.044 171 T CA 1.413 63.303 62.100 -0.351 0.000 1.139 171 T CB -1.218 67.463 68.868 -0.312 0.000 0.867 171 T HN 0.755 nan 8.240 nan 0.000 0.454 172 S N 1.935 117.583 115.700 -0.086 0.000 2.399 172 S HA -0.191 4.279 4.470 -0.001 0.000 0.231 172 S C 2.182 176.767 174.600 -0.025 0.000 1.022 172 S CA 1.045 59.221 58.200 -0.040 0.000 0.983 172 S CB -0.646 62.541 63.200 -0.021 0.000 0.803 172 S HN 0.678 nan 8.310 nan 0.000 0.480 173 Q N 0.993 120.779 119.800 -0.024 0.000 2.187 173 Q HA 0.250 4.590 4.340 -0.001 0.000 0.199 173 Q C 2.439 178.437 176.000 -0.003 0.000 0.957 173 Q CA 1.078 56.879 55.803 -0.004 0.000 0.857 173 Q CB -0.355 28.387 28.738 0.008 0.000 0.929 173 Q HN 0.737 nan 8.270 nan 0.000 0.453 174 A N 0.204 123.012 122.820 -0.021 0.000 2.021 174 A HA -0.029 4.291 4.320 -0.001 0.000 0.216 174 A C 2.237 179.824 177.584 0.004 0.000 1.163 174 A CA 0.447 52.482 52.037 -0.003 0.000 0.676 174 A CB -0.305 18.687 19.000 -0.014 0.000 0.818 174 A HN 0.165 nan 8.150 nan 0.000 0.453 175 V N 0.004 119.913 119.914 -0.008 0.000 2.287 175 V HA -0.298 3.822 4.120 -0.001 0.000 0.248 175 V C 2.746 178.852 176.094 0.020 0.000 1.053 175 V CA 2.449 64.753 62.300 0.007 0.000 1.027 175 V CB -0.585 31.238 31.823 0.000 0.000 0.646 175 V HN 0.675 nan 8.190 nan 0.000 0.447 176 Q N -0.505 119.305 119.800 0.017 0.000 2.311 176 Q HA -0.069 4.271 4.340 -0.001 0.000 0.203 176 Q C 1.903 177.917 176.000 0.023 0.000 0.954 176 Q CA 1.315 57.130 55.803 0.020 0.000 0.885 176 Q CB -0.238 28.510 28.738 0.016 0.000 0.963 176 Q HN 0.519 nan 8.270 nan 0.000 0.471 177 V N -0.775 119.155 119.914 0.026 0.000 2.358 177 V HA -0.301 3.818 4.120 -0.001 0.000 0.246 177 V C 2.274 178.385 176.094 0.028 0.000 1.047 177 V CA 1.714 64.033 62.300 0.031 0.000 1.035 177 V CB -0.721 31.129 31.823 0.044 0.000 0.658 177 V HN 0.468 nan 8.190 nan 0.000 0.452 178 c N -0.085 118.536 118.600 0.035 0.000 2.446 178 c HA -0.115 4.454 4.570 -0.001 0.000 0.277 178 c C 2.657 176.768 174.090 0.034 0.000 1.275 178 c CA 0.665 57.014 56.329 0.035 0.000 1.727 178 c CB -1.004 41.536 42.510 0.051 0.000 2.010 178 c HN 0.515 nan 8.230 nan 0.000 0.486 179 K N 0.677 121.102 120.400 0.043 0.000 2.362 179 K HA -0.096 4.224 4.320 -0.001 0.000 0.200 179 K C 0.728 177.347 176.600 0.032 0.000 1.046 179 K CA 0.965 57.282 56.287 0.050 0.000 0.952 179 K CB -0.194 32.333 32.500 0.046 0.000 0.753 179 K HN 0.470 nan 8.250 nan 0.000 0.466 180 D N 0.415 120.824 120.400 0.016 0.000 2.328 180 D HA -0.043 4.597 4.640 -0.001 0.000 0.226 180 D C -0.107 176.178 176.300 -0.024 0.000 1.066 180 D CA 0.236 54.237 54.000 0.001 0.000 0.861 180 D CB -0.169 40.632 40.800 0.003 0.000 0.912 180 D HN 0.043 nan 8.370 nan 0.000 0.521 181 N N 0.470 119.149 118.700 -0.035 0.000 2.754 181 N HA -0.206 4.533 4.740 -0.001 0.000 0.248 181 N C -0.792 174.617 175.510 -0.168 0.000 1.093 181 N CA 0.597 53.591 53.050 -0.094 0.000 0.699 181 N CB -0.813 37.627 38.487 -0.078 0.000 1.016 181 N HN 0.256 nan 8.380 nan 0.000 0.552 182 K N -0.858 119.470 120.400 -0.119 0.000 2.139 182 K HA 0.313 4.632 4.320 -0.001 0.000 0.243 182 K C -0.101 176.443 176.600 -0.094 0.000 0.983 182 K CA -0.662 55.544 56.287 -0.135 0.000 0.890 182 K CB 0.652 33.141 32.500 -0.019 0.000 1.090 182 K HN 0.121 nan 8.250 nan 0.000 0.445 183 W N 1.051 122.353 121.300 0.005 0.000 2.295 183 W HA -0.012 4.648 4.660 -0.001 0.000 0.335 183 W C 0.821 177.334 176.519 -0.010 0.000 1.351 183 W CA -0.720 56.619 57.345 -0.011 0.000 1.273 183 W CB 0.269 29.725 29.460 -0.008 0.000 1.214 183 W HN 0.640 nan 8.180 nan 0.000 0.563 184 c N 0.173 118.915 118.600 0.236 0.000 3.486 184 c HA 0.277 4.846 4.570 -0.001 0.000 0.264 184 c C -0.017 174.126 174.090 0.090 0.000 1.756 184 c CA -0.757 55.647 56.329 0.125 0.000 1.764 184 c CB -1.044 41.519 42.510 0.089 0.000 3.238 184 c HN 0.656 nan 8.230 nan 0.000 0.524 185 N N 3.106 121.846 118.700 0.068 0.000 2.914 185 N HA 0.273 5.012 4.740 -0.001 0.000 0.304 185 N C -2.927 172.519 175.510 -0.107 0.000 1.727 185 N CA -0.441 52.610 53.050 0.002 0.000 0.986 185 N CB 1.265 39.746 38.487 -0.010 0.000 1.297 185 N HN 0.525 nan 8.380 nan 0.000 0.490 186 P HA 0.212 nan 4.420 nan 0.000 0.279 186 P C 0.002 177.155 177.300 -0.244 0.000 1.239 186 P CA -0.224 62.763 63.100 -0.189 0.000 0.789 186 P CB 1.592 33.223 31.700 -0.115 0.000 0.933 187 L N 1.983 122.977 121.223 -0.383 0.000 2.379 187 L HA 0.621 4.960 4.340 -0.001 0.000 0.269 187 L C 0.729 177.389 176.870 -0.350 0.000 1.084 187 L CA -0.920 53.681 54.840 -0.398 0.000 0.802 187 L CB 1.187 42.897 42.059 -0.582 0.000 1.175 187 L HN 0.385 nan 8.230 nan 0.000 0.448 188 A N 3.968 126.628 122.820 -0.268 0.000 2.285 188 A HA 0.679 4.999 4.320 -0.001 0.000 0.310 188 A C -0.650 176.754 177.584 -0.300 0.000 1.266 188 A CA -0.370 51.515 52.037 -0.254 0.000 0.832 188 A CB 0.258 19.163 19.000 -0.158 0.000 1.163 188 A HN 0.610 nan 8.150 nan 0.000 0.499 189 I N 2.666 122.995 120.570 -0.401 0.000 2.354 189 I HA 0.243 4.412 4.170 -0.001 0.000 0.286 189 I C -0.001 175.808 176.117 -0.513 0.000 1.007 189 I CA -0.091 60.919 61.300 -0.483 0.000 1.167 189 I CB 1.525 39.160 38.000 -0.607 0.000 1.320 189 I HN 0.672 nan 8.210 nan 0.000 0.458 190 Q N 4.899 124.439 119.800 -0.433 0.000 2.274 190 Q HA 0.487 4.826 4.340 -0.001 0.000 0.260 190 Q C -1.112 174.616 176.000 -0.453 0.000 0.974 190 Q CA -0.871 54.711 55.803 -0.369 0.000 0.876 190 Q CB 2.447 31.063 28.738 -0.204 0.000 1.297 190 Q HN 0.395 nan 8.270 nan 0.000 0.446 191 F N 1.321 121.123 119.950 -0.246 0.000 2.456 191 F HA 0.085 4.612 4.527 -0.001 0.000 0.358 191 F C 1.300 176.976 175.800 -0.208 0.000 1.095 191 F CA -0.181 57.674 58.000 -0.242 0.000 1.216 191 F CB 0.730 39.541 39.000 -0.314 0.000 1.125 191 F HN 0.425 nan 8.300 nan 0.000 0.549 192 T N -0.626 113.929 114.554 0.001 0.000 2.788 192 T HA 0.170 4.520 4.350 -0.001 0.000 0.280 192 T C 1.131 175.788 174.700 -0.072 0.000 0.984 192 T CA -0.887 61.194 62.100 -0.033 0.000 0.972 192 T CB 0.741 69.603 68.868 -0.011 0.000 1.039 192 T HN 0.454 nan 8.240 nan 0.000 0.530 193 N N 0.522 119.179 118.700 -0.073 0.000 2.244 193 N HA -0.035 4.705 4.740 -0.001 0.000 0.183 193 N C 2.128 177.591 175.510 -0.078 0.000 1.016 193 N CA 1.386 54.376 53.050 -0.100 0.000 0.866 193 N CB -0.973 37.482 38.487 -0.053 0.000 0.980 193 N HN 0.804 nan 8.380 nan 0.000 0.430 194 A N 0.594 123.414 122.820 0.001 0.000 1.898 194 A HA 0.058 4.377 4.320 -0.001 0.000 0.216 194 A C 2.383 179.979 177.584 0.019 0.000 1.181 194 A CA 1.715 53.785 52.037 0.055 0.000 0.620 194 A CB -1.137 17.960 19.000 0.161 0.000 0.819 194 A HN 0.331 nan 8.150 nan 0.000 0.442 195 G N -0.149 108.708 108.800 0.096 0.000 2.442 195 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.219 195 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.219 195 G C 1.581 176.452 174.900 -0.049 0.000 1.141 195 G CA 1.063 46.252 45.100 0.149 0.000 0.763 195 G HN 0.586 nan 8.290 nan 0.000 0.554 196 K N -0.073 120.059 120.400 -0.447 0.000 2.362 196 K HA 0.012 4.332 4.320 -0.001 0.000 0.200 196 K C 2.299 178.699 176.600 -0.335 0.000 1.046 196 K CA 0.593 56.264 56.287 -1.027 0.000 0.952 196 K CB 0.100 31.966 32.500 -1.057 0.000 0.753 196 K HN 0.215 nan 8.250 nan 0.000 0.466 197 Q N 0.240 119.926 119.800 -0.189 0.000 2.408 197 Q HA 0.016 4.356 4.340 -0.001 0.000 0.205 197 Q C 0.821 176.721 176.000 -0.167 0.000 0.919 197 Q CA 0.336 56.067 55.803 -0.120 0.000 0.932 197 Q CB 0.292 28.977 28.738 -0.088 0.000 1.058 197 Q HN 0.218 nan 8.270 nan 0.000 0.517 198 V N -1.927 117.852 119.914 -0.224 0.000 2.743 198 V HA 0.424 4.544 4.120 -0.001 0.000 0.301 198 V C 0.730 176.644 176.094 -0.300 0.000 1.057 198 V CA -0.265 61.813 62.300 -0.370 0.000 1.006 198 V CB 1.735 33.071 31.823 -0.812 0.000 1.024 198 V HN -0.121 nan 8.190 nan 0.000 0.473 199 T N 1.478 115.793 114.554 -0.399 0.000 3.044 199 T HA 0.108 4.457 4.350 -0.001 0.000 0.260 199 T C 1.405 175.998 174.700 -0.178 0.000 1.019 199 T CA 0.758 62.496 62.100 -0.604 0.000 0.921 199 T CB -0.246 68.271 68.868 -0.585 0.000 1.053 199 T HN 1.049 nan 8.240 nan 0.000 0.533 200 S N -0.532 115.097 115.700 -0.119 0.000 2.650 200 S HA 0.015 4.485 4.470 -0.001 0.000 0.219 200 S C 1.334 176.007 174.600 0.122 0.000 0.960 200 S CA -0.482 57.733 58.200 0.024 0.000 0.925 200 S CB -0.760 62.469 63.200 0.047 0.000 0.775 200 S HN 0.632 nan 8.310 nan 0.000 0.525 201 W N 2.851 124.354 121.300 0.338 0.000 2.387 201 W HA -0.144 4.515 4.660 -0.001 0.000 0.272 201 W C 2.729 179.406 176.519 0.263 0.000 1.224 201 W CA 1.167 58.767 57.345 0.425 0.000 1.210 201 W CB -0.542 29.351 29.460 0.723 0.000 1.125 201 W HN 0.540 nan 8.180 nan 0.000 0.572 202 T N -3.853 110.960 114.554 0.431 0.000 2.951 202 T HA -0.184 4.166 4.350 -0.001 0.000 0.268 202 T C 1.682 176.473 174.700 0.152 0.000 1.073 202 T CA 1.671 63.922 62.100 0.252 0.000 1.134 202 T CB -0.874 68.134 68.868 0.233 0.000 0.884 202 T HN 0.206 nan 8.240 nan 0.000 0.479 203 T N -1.204 113.408 114.554 0.096 0.000 2.978 203 T HA 0.439 4.788 4.350 -0.001 0.000 0.262 203 T C 1.329 176.022 174.700 -0.013 0.000 1.063 203 T CA 0.361 62.481 62.100 0.033 0.000 1.140 203 T CB -0.832 68.032 68.868 -0.007 0.000 0.886 203 T HN 1.310 nan 8.240 nan 0.000 0.470 204 G N 0.754 109.487 108.800 -0.112 0.000 2.712 204 G HA2 0.064 4.024 3.960 -0.001 0.000 0.686 204 G HA3 0.064 4.024 3.960 -0.001 0.000 0.686 204 G C -1.156 173.354 174.900 -0.649 0.000 1.181 204 G CA -0.798 44.218 45.100 -0.140 0.000 0.762 204 G HN 0.654 nan 8.290 nan 0.000 0.641 205 H N -0.313 118.628 119.070 -0.216 0.000 2.670 205 H HA 0.697 5.253 4.556 -0.001 0.000 0.361 205 H C -0.633 174.167 175.328 -0.880 0.000 1.169 205 H CA -0.236 55.468 56.048 -0.572 0.000 1.198 205 H CB 1.743 31.065 29.762 -0.734 0.000 1.700 205 H HN 0.512 nan 8.280 nan 0.000 0.542 206 Y N -0.339 119.738 120.300 -0.372 0.000 2.524 206 Y HA 0.352 4.902 4.550 -0.001 0.000 0.344 206 Y C -0.124 175.405 175.900 -0.618 0.000 1.012 206 Y CA -0.648 57.299 58.100 -0.256 0.000 1.068 206 Y CB 2.345 40.765 38.460 -0.066 0.000 1.249 206 Y HN 0.401 nan 8.280 nan 0.000 0.468 207 W N -0.305 120.867 121.300 -0.213 0.000 3.062 207 W HA 0.601 5.260 4.660 -0.001 0.000 0.336 207 W C -0.444 176.014 176.519 -0.103 0.000 1.224 207 W CA -1.592 55.584 57.345 -0.281 0.000 1.159 207 W CB 2.187 31.249 29.460 -0.664 0.000 1.454 207 W HN 0.721 nan 8.180 nan 0.000 0.569 208 G N 1.321 110.385 108.800 0.440 0.000 2.420 208 G HA2 0.710 4.669 3.960 -0.001 0.000 0.331 208 G HA3 0.710 4.669 3.960 -0.001 0.000 0.331 208 G C -2.093 173.018 174.900 0.352 0.000 1.168 208 G CA -0.718 44.620 45.100 0.397 0.000 0.936 208 G HN 0.386 nan 8.290 nan 0.000 0.479 209 L N 0.989 122.363 121.223 0.253 0.000 2.401 209 L HA 0.816 5.156 4.340 -0.001 0.000 0.266 209 L C -0.750 176.068 176.870 -0.086 0.000 0.991 209 L CA -1.007 53.907 54.840 0.124 0.000 0.818 209 L CB 1.884 43.997 42.059 0.090 0.000 1.321 209 L HN 0.511 nan 8.230 nan 0.000 0.413 210 R N 5.013 125.371 120.500 -0.238 0.000 2.604 210 R HA 0.514 4.853 4.340 -0.001 0.000 0.281 210 R C -1.430 174.761 176.300 -0.183 0.000 1.020 210 R CA -0.917 55.002 56.100 -0.302 0.000 0.899 210 R CB 2.202 32.227 30.300 -0.458 0.000 1.205 210 R HN 0.601 nan 8.270 nan 0.000 0.450 211 L N 2.159 123.415 121.223 0.056 0.000 2.439 211 L HA 0.172 4.511 4.340 -0.001 0.000 0.269 211 L C -0.144 176.954 176.870 0.379 0.000 1.179 211 L CA -0.277 54.694 54.840 0.219 0.000 0.828 211 L CB 0.055 42.210 42.059 0.160 0.000 1.106 211 L HN 0.515 nan 8.230 nan 0.000 0.467 212 Y N 3.866 124.382 120.300 0.361 0.000 2.804 212 Y HA 0.517 5.066 4.550 -0.001 0.000 0.330 212 Y C -0.715 175.357 175.900 0.288 0.000 1.092 212 Y CA -1.016 57.365 58.100 0.469 0.000 1.315 212 Y CB 0.225 38.993 38.460 0.512 0.000 1.188 212 Y HN 0.215 nan 8.280 nan 0.000 0.512 213 V N 0.685 120.612 119.914 0.021 0.000 2.969 213 V HA 0.411 4.530 4.120 -0.001 0.000 0.304 213 V C 0.338 176.404 176.094 -0.047 0.000 1.192 213 V CA -1.007 61.258 62.300 -0.059 0.000 0.962 213 V CB 1.283 33.108 31.823 0.004 0.000 1.045 213 V HN 0.515 nan 8.190 nan 0.000 0.428 214 S N 1.534 117.198 115.700 -0.060 0.000 3.445 214 S HA -0.194 4.275 4.470 -0.001 0.000 0.319 214 S C 1.563 176.162 174.600 -0.000 0.000 1.209 214 S CA 1.634 59.820 58.200 -0.023 0.000 0.934 214 S CB -1.509 61.686 63.200 -0.010 0.000 0.999 214 S HN 2.871 nan 8.310 nan 0.000 0.582 215 G N 0.480 109.287 108.800 0.011 0.000 2.187 215 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.261 215 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.261 215 G C 0.671 175.609 174.900 0.064 0.000 1.000 215 G CA 1.074 46.211 45.100 0.062 0.000 0.718 215 G HN 0.679 nan 8.290 nan 0.000 0.519 216 R N -0.741 119.788 120.500 0.049 0.000 2.225 216 R HA 0.178 4.518 4.340 -0.001 0.000 0.194 216 R C 0.376 176.705 176.300 0.049 0.000 0.949 216 R CA 0.106 56.223 56.100 0.028 0.000 1.088 216 R CB 0.262 30.547 30.300 -0.026 0.000 1.106 216 R HN 0.223 nan 8.270 nan 0.000 0.566 217 D N 1.816 122.258 120.400 0.070 0.000 2.904 217 D HA -0.089 4.551 4.640 -0.001 0.000 0.231 217 D C -2.472 173.808 176.300 -0.032 0.000 1.185 217 D CA 0.579 54.650 54.000 0.119 0.000 0.783 217 D CB -0.440 40.559 40.800 0.333 0.000 0.961 217 D HN 0.202 nan 8.370 nan 0.000 0.409 218 P HA 0.272 nan 4.420 nan 0.000 0.265 218 P C 0.624 177.691 177.300 -0.389 0.000 1.193 218 P CA 0.199 62.979 63.100 -0.533 0.000 0.765 218 P CB 1.281 32.155 31.700 -1.377 0.000 0.823 219 G N 1.875 110.257 108.800 -0.696 0.000 3.105 219 G HA2 0.770 4.729 3.960 -0.001 0.000 0.277 219 G HA3 0.770 4.729 3.960 -0.001 0.000 0.277 219 G C -1.216 173.192 174.900 -0.820 0.000 1.375 219 G CA -0.821 43.680 45.100 -1.000 0.000 0.962 219 G HN 0.588 nan 8.290 nan 0.000 0.541 220 L N -2.959 117.883 121.223 -0.634 0.000 2.999 220 L HA 0.880 5.219 4.340 -0.001 0.000 0.274 220 L C -0.213 176.728 176.870 0.118 0.000 1.044 220 L CA -0.814 53.948 54.840 -0.130 0.000 0.943 220 L CB 1.286 43.191 42.059 -0.257 0.000 1.522 220 L HN 0.922 nan 8.230 nan 0.000 0.400 221 T N -1.527 113.148 114.554 0.202 0.000 2.930 221 T HA 0.940 5.290 4.350 -0.001 0.000 0.290 221 T C -0.674 174.218 174.700 0.319 0.000 1.052 221 T CA -0.424 61.833 62.100 0.261 0.000 1.017 221 T CB 1.894 70.890 68.868 0.213 0.000 1.137 221 T HN 1.323 nan 8.240 nan 0.000 0.511 222 F N -1.748 118.373 119.950 0.285 0.000 2.711 222 F HA 0.910 5.436 4.527 -0.001 0.000 0.313 222 F C -0.413 175.658 175.800 0.451 0.000 1.141 222 F CA -1.138 57.013 58.000 0.251 0.000 0.941 222 F CB 1.153 40.200 39.000 0.078 0.000 1.349 222 F HN 0.979 nan 8.300 nan 0.000 0.464 223 G N 0.508 109.633 108.800 0.541 0.000 2.680 223 G HA2 0.746 4.705 3.960 -0.001 0.000 0.290 223 G HA3 0.746 4.705 3.960 -0.001 0.000 0.290 223 G C -2.126 173.011 174.900 0.394 0.000 1.355 223 G CA -1.116 44.139 45.100 0.257 0.000 0.903 223 G HN 0.794 nan 8.290 nan 0.000 0.474 224 I N 0.445 121.256 120.570 0.402 0.000 2.533 224 I HA 0.558 4.728 4.170 -0.001 0.000 0.290 224 I C -0.196 176.290 176.117 0.614 0.000 1.056 224 I CA -0.845 60.778 61.300 0.540 0.000 1.057 224 I CB 2.386 40.746 38.000 0.601 0.000 1.240 224 I HN 0.711 nan 8.210 nan 0.000 0.423 225 R N 5.020 125.878 120.500 0.597 0.000 2.739 225 R HA 0.773 5.112 4.340 -0.001 0.000 0.271 225 R C -2.032 174.532 176.300 0.441 0.000 1.010 225 R CA -0.984 55.441 56.100 0.542 0.000 0.897 225 R CB 2.137 32.617 30.300 0.299 0.000 1.236 225 R HN 0.413 nan 8.270 nan 0.000 0.466 226 L N 1.099 122.445 121.223 0.204 0.000 2.325 226 L HA 0.635 4.975 4.340 -0.001 0.000 0.278 226 L C -0.975 175.826 176.870 -0.116 0.000 1.023 226 L CA -0.432 54.233 54.840 -0.293 0.000 0.811 226 L CB 1.525 43.275 42.059 -0.514 0.000 1.249 226 L HN 0.609 nan 8.230 nan 0.000 0.431 227 R N 3.840 124.231 120.500 -0.181 0.000 2.744 227 R HA 0.570 4.910 4.340 -0.001 0.000 0.279 227 R C -1.729 174.499 176.300 -0.119 0.000 0.977 227 R CA -0.603 55.410 56.100 -0.145 0.000 0.906 227 R CB 1.879 32.120 30.300 -0.098 0.000 1.197 227 R HN 0.719 nan 8.270 nan 0.000 0.463 228 Y N -1.411 118.733 120.300 -0.261 0.000 2.544 228 Y HA 0.558 5.108 4.550 -0.001 0.000 0.342 228 Y C -0.807 175.006 175.900 -0.145 0.000 1.062 228 Y CA -1.156 56.780 58.100 -0.273 0.000 1.023 228 Y CB 1.613 39.758 38.460 -0.526 0.000 1.308 228 Y HN 0.494 nan 8.280 nan 0.000 0.457 229 Q N 1.441 121.301 119.800 0.100 0.000 2.421 229 Q HA 0.513 4.853 4.340 -0.001 0.000 0.280 229 Q C -1.332 174.824 176.000 0.261 0.000 1.085 229 Q CA -1.154 54.715 55.803 0.110 0.000 0.807 229 Q CB 2.359 31.100 28.738 0.005 0.000 1.405 229 Q HN 0.690 nan 8.270 nan 0.000 0.419 230 N N 1.020 119.848 118.700 0.215 0.000 2.381 230 N HA 0.290 5.030 4.740 -0.001 0.000 0.241 230 N C -0.726 174.766 175.510 -0.029 0.000 1.279 230 N CA 0.446 53.537 53.050 0.068 0.000 0.896 230 N CB 0.519 39.022 38.487 0.027 0.000 1.118 230 N HN 0.459 nan 8.380 nan 0.000 0.438 231 L N -0.104 121.050 121.223 -0.115 0.000 2.409 231 L HA 0.471 4.811 4.340 -0.001 0.000 0.262 231 L C 0.902 177.700 176.870 -0.120 0.000 0.992 231 L CA -0.604 54.169 54.840 -0.112 0.000 0.817 231 L CB 1.892 43.867 42.059 -0.140 0.000 1.350 231 L HN 0.783 nan 8.230 nan 0.000 0.411 232 G N 2.690 111.434 108.800 -0.094 0.000 2.539 232 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.256 232 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.256 232 G C -2.099 172.757 174.900 -0.074 0.000 1.233 232 G CA -0.043 45.005 45.100 -0.086 0.000 0.936 232 G HN 0.512 nan 8.290 nan 0.000 0.571 233 P HA -0.005 nan 4.420 nan 0.000 0.221 233 P C 1.804 179.073 177.300 -0.050 0.000 1.145 233 P CA 1.432 64.498 63.100 -0.056 0.000 0.795 233 P CB -0.080 31.587 31.700 -0.054 0.000 0.775 234 R N -1.028 119.434 120.500 -0.063 0.000 2.275 234 R HA 0.083 4.423 4.340 -0.001 0.000 0.199 234 R C 0.152 176.434 176.300 -0.031 0.000 0.989 234 R CA 0.154 56.227 56.100 -0.046 0.000 1.016 234 R CB -0.187 30.077 30.300 -0.059 0.000 0.918 234 R HN 0.095 nan 8.270 nan 0.000 0.473 235 V N 4.855 124.746 119.914 -0.038 0.000 2.439 235 V HA 0.063 4.183 4.120 -0.001 0.000 0.271 235 V C -1.236 174.844 176.094 -0.025 0.000 1.040 235 V CA -1.193 61.091 62.300 -0.028 0.000 1.002 235 V CB 0.656 32.458 31.823 -0.035 0.000 1.000 235 V HN 0.196 nan 8.190 nan 0.000 0.477 236 P HA 0.000 nan 4.420 nan 0.000 0.216 236 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 236 P CB 0.000 31.693 31.700 -0.012 0.000 0.726