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 1ej4_1_A DATA FIRST_RESID 32 DATA SEQUENCE EHYIKHPLQN RWALWFFKND KSKTWQANLR LISKFDTVED FWALYNHIQL DATA SEQUENCE SSNLMPGCDY SLFKDGIEPM WEDEKNKRGG RWLITLNKQQ RRSDLDRFWL DATA SEQUENCE ETLLCLIGES FDDYSDDVCG AVVNVRAKGD KIAIWTTECE NRDAVTHIGR DATA SEQUENCE VYKERLGLPP KIVIGYQSHA DTATXXXXXX XNRFVV 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.260 176.600 -0.567 0.000 1.382 32 E CA 0.000 56.062 56.400 -0.563 0.000 0.976 32 E CB 0.000 29.389 29.700 -0.519 0.000 0.812 33 H N -0.626 118.294 119.070 -0.250 0.000 2.592 33 H HA 0.367 4.976 4.556 0.088 0.000 0.279 33 H C -0.553 174.799 175.328 0.040 0.000 1.089 33 H CA -0.225 55.792 56.048 -0.051 0.000 1.150 33 H CB -0.075 29.678 29.762 -0.015 0.000 1.575 33 H HN 0.550 nan 8.280 nan 0.000 0.547 34 Y N 0.741 121.053 120.300 0.020 0.000 3.225 34 Y HA -0.236 4.367 4.550 0.087 0.000 0.211 34 Y C 1.849 177.653 175.900 -0.160 0.000 1.223 34 Y CA 0.391 58.432 58.100 -0.098 0.000 1.284 34 Y CB -1.849 36.556 38.460 -0.091 0.000 1.367 34 Y HN 0.294 nan 8.280 nan 0.000 0.566 35 I N -2.152 118.414 120.570 -0.006 0.000 2.439 35 I HA 0.011 4.234 4.170 0.088 0.000 0.251 35 I C 0.953 177.031 176.117 -0.064 0.000 1.139 35 I CA 1.310 62.603 61.300 -0.013 0.000 1.438 35 I CB -0.191 37.818 38.000 0.014 0.000 1.085 35 I HN 0.224 nan 8.210 nan 0.000 0.427 36 K N 0.324 120.671 120.400 -0.088 0.000 2.328 36 K HA 0.450 4.823 4.320 0.088 0.000 0.246 36 K C -1.178 175.343 176.600 -0.132 0.000 0.955 36 K CA -0.768 55.488 56.287 -0.053 0.000 0.817 36 K CB 1.824 34.353 32.500 0.048 0.000 1.208 36 K HN 0.083 nan 8.250 nan 0.000 0.432 37 H N 2.244 121.406 119.070 0.154 0.000 2.652 37 H HA 0.167 4.776 4.556 0.090 0.000 0.298 37 H C -2.157 173.253 175.328 0.137 0.000 1.076 37 H CA -1.597 54.559 56.048 0.179 0.000 1.360 37 H CB 0.344 30.211 29.762 0.176 0.000 1.421 37 H HN 0.234 nan 8.280 nan 0.000 0.464 38 P HA 0.007 nan 4.420 nan 0.000 0.269 38 P C -0.446 176.949 177.300 0.158 0.000 1.209 38 P CA -0.012 63.163 63.100 0.124 0.000 0.776 38 P CB 1.441 33.163 31.700 0.037 0.000 0.876 39 L N 1.736 123.054 121.223 0.159 0.000 2.334 39 L HA 0.236 4.630 4.340 0.088 0.000 0.272 39 L C 2.038 178.997 176.870 0.147 0.000 1.020 39 L CA -0.597 54.352 54.840 0.181 0.000 0.812 39 L CB 1.414 43.640 42.059 0.278 0.000 1.264 39 L HN 0.310 nan 8.230 nan 0.000 0.439 40 Q N 1.579 121.471 119.800 0.154 0.000 2.124 40 Q HA -0.071 4.323 4.340 0.088 0.000 0.202 40 Q C -0.345 175.692 176.000 0.062 0.000 0.977 40 Q CA 1.671 57.537 55.803 0.105 0.000 0.850 40 Q CB 0.186 28.992 28.738 0.113 0.000 0.901 40 Q HN 0.675 nan 8.270 nan 0.000 0.429 41 N N -0.801 117.952 118.700 0.089 0.000 2.312 41 N HA 0.337 5.130 4.740 0.088 0.000 0.296 41 N C -1.538 173.856 175.510 -0.194 0.000 1.193 41 N CA -0.805 52.146 53.050 -0.164 0.000 0.773 41 N CB 1.463 39.627 38.487 -0.538 0.000 1.435 41 N HN 0.013 nan 8.380 nan 0.000 0.484 42 R N 0.732 121.055 120.500 -0.294 0.000 2.357 42 R HA 0.372 4.765 4.340 0.088 0.000 0.296 42 R C -1.302 174.709 176.300 -0.482 0.000 1.052 42 R CA -0.301 55.664 56.100 -0.225 0.000 0.988 42 R CB 0.550 30.759 30.300 -0.152 0.000 1.025 42 R HN 0.548 nan 8.270 nan 0.000 0.469 43 W N 2.273 123.282 121.300 -0.485 0.000 2.706 43 W HA 0.636 5.355 4.660 0.099 0.000 0.346 43 W C -0.693 175.517 176.519 -0.515 0.000 1.071 43 W CA -0.603 56.443 57.345 -0.498 0.000 1.206 43 W CB 2.039 31.123 29.460 -0.627 0.000 1.413 43 W HN 0.625 nan 8.180 nan 0.000 0.542 44 A N 2.548 125.407 122.820 0.064 0.000 2.356 44 A HA 0.733 5.106 4.320 0.088 0.000 0.310 44 A C -1.952 175.729 177.584 0.160 0.000 1.075 44 A CA -0.742 51.296 52.037 0.003 0.000 0.746 44 A CB 1.062 20.060 19.000 -0.003 0.000 1.221 44 A HN 0.633 nan 8.150 nan 0.000 0.443 45 L N 2.475 123.737 121.223 0.066 0.000 2.282 45 L HA 0.799 5.193 4.340 0.088 0.000 0.288 45 L C -1.336 175.591 176.870 0.095 0.000 1.033 45 L CA -0.339 54.646 54.840 0.243 0.000 0.807 45 L CB 0.301 42.519 42.059 0.265 0.000 1.209 45 L HN 0.700 nan 8.230 nan 0.000 0.423 46 W N 4.778 126.263 121.300 0.309 0.000 2.639 46 W HA 0.570 5.281 4.660 0.085 0.000 0.347 46 W C -0.871 175.906 176.519 0.428 0.000 1.067 46 W CA -0.355 57.155 57.345 0.276 0.000 1.218 46 W CB 1.281 30.831 29.460 0.151 0.000 1.393 46 W HN 0.373 nan 8.180 nan 0.000 0.557 47 F N 3.013 123.218 119.950 0.424 0.000 2.540 47 F HA 0.647 5.225 4.527 0.085 0.000 0.317 47 F C -1.780 174.139 175.800 0.198 0.000 1.104 47 F CA -2.246 55.941 58.000 0.312 0.000 0.913 47 F CB 1.047 40.183 39.000 0.226 0.000 1.170 47 F HN 0.187 nan 8.300 nan 0.000 0.450 48 F N 5.670 125.123 119.950 -0.828 0.000 2.520 48 F HA 0.616 5.194 4.527 0.086 0.000 0.322 48 F C -1.443 173.686 175.800 -1.119 0.000 1.103 48 F CA -0.731 56.800 58.000 -0.782 0.000 0.926 48 F CB 1.392 40.106 39.000 -0.476 0.000 1.154 48 F HN 0.453 nan 8.300 nan 0.000 0.453 49 K N 4.815 124.267 120.400 -1.581 0.000 2.535 49 K HA 0.225 4.598 4.320 0.088 0.000 0.253 49 K C -0.446 175.554 176.600 -1.001 0.000 0.953 49 K CA -0.482 55.221 56.287 -0.972 0.000 0.863 49 K CB 0.626 32.797 32.500 -0.548 0.000 1.111 49 K HN 0.599 nan 8.250 nan 0.000 0.431 50 N N 4.464 122.926 118.700 -0.397 0.000 2.576 50 N HA -0.156 4.637 4.740 0.088 0.000 0.307 50 N C -0.798 174.642 175.510 -0.117 0.000 1.213 50 N CA 0.619 53.661 53.050 -0.013 0.000 1.156 50 N CB -0.056 38.517 38.487 0.143 0.000 1.463 50 N HN 0.682 nan 8.380 nan 0.000 0.504 51 D N 1.099 121.346 120.400 -0.254 0.000 2.329 51 D HA 0.089 4.782 4.640 0.088 0.000 0.246 51 D C 0.166 176.438 176.300 -0.047 0.000 1.111 51 D CA -0.113 53.791 54.000 -0.159 0.000 0.941 51 D CB 1.066 41.729 40.800 -0.227 0.000 1.169 51 D HN 0.135 nan 8.370 nan 0.000 0.441 52 K N -0.192 120.190 120.400 -0.029 0.000 2.387 52 K HA 0.117 4.490 4.320 0.088 0.000 0.203 52 K C 0.321 176.922 176.600 0.002 0.000 1.030 52 K CA -0.074 56.216 56.287 0.004 0.000 1.099 52 K CB 0.608 33.112 32.500 0.008 0.000 0.863 52 K HN 0.268 nan 8.250 nan 0.000 0.529 53 S N -1.000 114.692 115.700 -0.014 0.000 3.021 53 S HA 0.406 4.929 4.470 0.088 0.000 0.252 53 S C -0.209 174.383 174.600 -0.014 0.000 0.996 53 S CA -0.771 57.424 58.200 -0.009 0.000 1.084 53 S CB 0.157 63.349 63.200 -0.014 0.000 1.021 53 S HN -0.048 nan 8.310 nan 0.000 0.566 54 K N 1.238 121.630 120.400 -0.014 0.000 2.536 54 K HA 0.522 4.895 4.320 0.088 0.000 0.269 54 K C -0.641 175.968 176.600 0.015 0.000 0.965 54 K CA -0.714 55.562 56.287 -0.017 0.000 0.860 54 K CB 1.670 34.133 32.500 -0.061 0.000 1.423 54 K HN 0.273 nan 8.250 nan 0.000 0.438 55 T N -2.119 112.453 114.554 0.031 0.000 2.900 55 T HA -0.011 4.392 4.350 0.088 0.000 0.307 55 T C 0.921 175.690 174.700 0.115 0.000 1.065 55 T CA -0.375 61.777 62.100 0.087 0.000 1.105 55 T CB 0.467 69.387 68.868 0.086 0.000 0.979 55 T HN 0.794 nan 8.240 nan 0.000 0.544 56 W N 1.739 123.061 121.300 0.037 0.000 2.305 56 W HA -0.227 4.484 4.660 0.086 0.000 0.308 56 W C 2.625 179.188 176.519 0.074 0.000 1.226 56 W CA 1.686 59.081 57.345 0.082 0.000 1.253 56 W CB -0.191 29.242 29.460 -0.045 0.000 1.146 56 W HN 0.912 nan 8.180 nan 0.000 0.507 57 Q N -0.279 119.669 119.800 0.247 0.000 2.167 57 Q HA -0.156 4.237 4.340 0.088 0.000 0.202 57 Q C 2.186 178.121 176.000 -0.107 0.000 0.970 57 Q CA 1.635 57.483 55.803 0.075 0.000 0.855 57 Q CB -0.392 28.447 28.738 0.168 0.000 0.911 57 Q HN 0.325 nan 8.270 nan 0.000 0.438 58 A N 0.406 123.184 122.820 -0.071 0.000 2.119 58 A HA -0.070 4.303 4.320 0.088 0.000 0.216 58 A C 1.508 179.003 177.584 -0.148 0.000 1.152 58 A CA 0.806 52.797 52.037 -0.078 0.000 0.708 58 A CB -0.153 18.822 19.000 -0.041 0.000 0.805 58 A HN 0.361 nan 8.150 nan 0.000 0.460 59 N N -0.207 118.336 118.700 -0.261 0.000 2.463 59 N HA 0.032 4.825 4.740 0.088 0.000 0.181 59 N C -0.347 174.920 175.510 -0.406 0.000 1.078 59 N CA 0.238 53.037 53.050 -0.418 0.000 0.902 59 N CB -0.174 37.879 38.487 -0.724 0.000 0.970 59 N HN 0.255 nan 8.380 nan 0.000 0.451 60 L N 1.499 122.547 121.223 -0.293 0.000 2.477 60 L HA 0.081 4.474 4.340 0.088 0.000 0.272 60 L C 0.587 177.526 176.870 0.115 0.000 1.157 60 L CA 0.584 55.352 54.840 -0.120 0.000 0.889 60 L CB -0.061 41.842 42.059 -0.260 0.000 1.158 60 L HN -0.145 nan 8.230 nan 0.000 0.473 61 R N 2.643 123.277 120.500 0.224 0.000 2.534 61 R HA 0.617 5.010 4.340 0.088 0.000 0.301 61 R C -1.319 175.143 176.300 0.270 0.000 0.961 61 R CA -0.754 55.481 56.100 0.227 0.000 0.871 61 R CB 1.266 31.666 30.300 0.166 0.000 1.170 61 R HN 0.396 nan 8.270 nan 0.000 0.446 62 L N 4.943 126.151 121.223 -0.025 0.000 2.326 62 L HA 0.353 4.746 4.340 0.088 0.000 0.278 62 L C 0.095 176.852 176.870 -0.189 0.000 1.092 62 L CA 0.279 54.851 54.840 -0.447 0.000 0.810 62 L CB 1.049 42.600 42.059 -0.847 0.000 1.153 62 L HN 0.835 nan 8.230 nan 0.000 0.439 63 I N 2.110 122.590 120.570 -0.151 0.000 2.512 63 I HA 0.237 4.460 4.170 0.088 0.000 0.247 63 I C 0.836 176.914 176.117 -0.065 0.000 1.094 63 I CA 0.808 62.083 61.300 -0.040 0.000 1.427 63 I CB -0.150 37.879 38.000 0.048 0.000 1.149 63 I HN 0.689 nan 8.210 nan 0.000 0.438 64 S N -1.218 114.436 115.700 -0.077 0.000 2.643 64 S HA 0.535 5.058 4.470 0.088 0.000 0.266 64 S C -1.703 172.885 174.600 -0.020 0.000 1.130 64 S CA -0.866 57.316 58.200 -0.030 0.000 0.817 64 S CB 0.882 64.109 63.200 0.044 0.000 1.107 64 S HN 0.047 nan 8.310 nan 0.000 0.471 65 K N 0.632 121.041 120.400 0.015 0.000 2.477 65 K HA 0.761 5.134 4.320 0.088 0.000 0.255 65 K C -1.592 175.065 176.600 0.094 0.000 0.952 65 K CA -0.651 55.610 56.287 -0.043 0.000 0.826 65 K CB 1.782 34.226 32.500 -0.094 0.000 1.331 65 K HN 0.525 nan 8.250 nan 0.000 0.437 66 F N -0.825 119.194 119.950 0.116 0.000 2.668 66 F HA 0.462 5.044 4.527 0.091 0.000 0.309 66 F C -0.907 174.991 175.800 0.163 0.000 1.117 66 F CA -1.164 56.910 58.000 0.123 0.000 0.951 66 F CB 1.229 40.309 39.000 0.134 0.000 1.323 66 F HN 0.524 nan 8.300 nan 0.000 0.451 67 D N -1.310 119.312 120.400 0.370 0.000 2.651 67 D HA 0.251 4.944 4.640 0.088 0.000 0.280 67 D C -0.364 176.108 176.300 0.287 0.000 1.496 67 D CA 0.223 54.392 54.000 0.282 0.000 0.792 67 D CB 0.240 41.110 40.800 0.117 0.000 1.144 67 D HN 0.822 nan 8.370 nan 0.000 0.470 68 T N -3.674 111.083 114.554 0.340 0.000 2.901 68 T HA 0.463 4.866 4.350 0.088 0.000 0.293 68 T C 1.009 175.857 174.700 0.246 0.000 1.084 68 T CA -0.619 61.630 62.100 0.249 0.000 1.008 68 T CB 1.640 70.621 68.868 0.188 0.000 1.170 68 T HN -0.226 nan 8.240 nan 0.000 0.509 69 V N 1.033 121.079 119.914 0.220 0.000 2.358 69 V HA -0.075 4.098 4.120 0.088 0.000 0.246 69 V C 2.609 178.870 176.094 0.278 0.000 1.047 69 V CA 1.894 64.305 62.300 0.185 0.000 1.035 69 V CB -1.038 30.911 31.823 0.210 0.000 0.658 69 V HN 0.898 nan 8.190 nan 0.000 0.452 70 E N 0.317 120.692 120.200 0.292 0.000 2.077 70 E HA -0.180 4.223 4.350 0.088 0.000 0.193 70 E C 1.990 178.694 176.600 0.173 0.000 0.989 70 E CA 1.345 57.912 56.400 0.279 0.000 0.800 70 E CB -0.346 29.482 29.700 0.214 0.000 0.746 70 E HN 0.569 nan 8.360 nan 0.000 0.452 71 D N -0.340 120.128 120.400 0.114 0.000 2.178 71 D HA -0.135 4.558 4.640 0.088 0.000 0.202 71 D C 1.713 177.893 176.300 -0.200 0.000 0.974 71 D CA 0.554 54.575 54.000 0.035 0.000 0.841 71 D CB -0.194 40.689 40.800 0.138 0.000 0.953 71 D HN 0.159 nan 8.370 nan 0.000 0.478 72 F N 0.348 119.978 119.950 -0.533 0.000 2.075 72 F HA -0.186 4.390 4.527 0.081 0.000 0.297 72 F C 2.006 177.459 175.800 -0.578 0.000 1.113 72 F CA 1.492 58.846 58.000 -1.077 0.000 1.218 72 F CB -0.715 37.635 39.000 -1.084 0.000 0.984 72 F HN -0.070 nan 8.300 nan 0.000 0.472 73 W N 0.368 121.461 121.300 -0.344 0.000 2.374 73 W HA -0.073 4.624 4.660 0.061 0.000 0.288 73 W C 2.595 178.979 176.519 -0.225 0.000 1.218 73 W CA 1.297 58.461 57.345 -0.301 0.000 1.245 73 W CB -0.715 28.725 29.460 -0.034 0.000 1.126 73 W HN 0.147 nan 8.180 nan 0.000 0.545 74 A N -0.257 122.582 122.820 0.032 0.000 1.930 74 A HA -0.144 4.229 4.320 0.088 0.000 0.217 74 A C 1.857 179.415 177.584 -0.042 0.000 1.175 74 A CA 1.407 53.454 52.037 0.017 0.000 0.627 74 A CB -0.786 18.219 19.000 0.008 0.000 0.815 74 A HN 0.271 nan 8.150 nan 0.000 0.443 75 L N -1.926 119.199 121.223 -0.163 0.000 2.023 75 L HA -0.053 4.340 4.340 0.088 0.000 0.205 75 L C 2.296 179.071 176.870 -0.158 0.000 1.073 75 L CA 2.147 56.899 54.840 -0.147 0.000 0.745 75 L CB -0.886 41.061 42.059 -0.187 0.000 0.900 75 L HN 0.485 nan 8.230 nan 0.000 0.435 76 Y N 0.624 120.640 120.300 -0.473 0.000 2.128 76 Y HA -0.289 4.286 4.550 0.042 0.000 0.284 76 Y C 2.361 178.181 175.900 -0.133 0.000 1.154 76 Y CA 2.181 60.037 58.100 -0.406 0.000 1.149 76 Y CB -0.339 37.655 38.460 -0.776 0.000 0.976 76 Y HN 0.358 nan 8.280 nan 0.000 0.505 77 N N -1.127 117.581 118.700 0.013 0.000 2.381 77 N HA -0.186 4.607 4.740 0.088 0.000 0.182 77 N C 1.843 177.332 175.510 -0.036 0.000 1.025 77 N CA 1.384 54.450 53.050 0.027 0.000 0.888 77 N CB -0.506 38.057 38.487 0.127 0.000 0.965 77 N HN 0.584 nan 8.380 nan 0.000 0.438 78 H N 0.864 119.866 119.070 -0.113 0.000 2.361 78 H HA 0.114 4.725 4.556 0.092 0.000 0.308 78 H C 0.833 176.092 175.328 -0.116 0.000 1.053 78 H CA 0.098 56.089 56.048 -0.095 0.000 1.377 78 H CB 0.280 29.999 29.762 -0.072 0.000 1.434 78 H HN 0.106 nan 8.280 nan 0.000 0.548 79 I N 1.258 121.772 120.570 -0.092 0.000 2.993 79 I HA 0.062 4.285 4.170 0.088 0.000 0.286 79 I C 0.350 176.357 176.117 -0.183 0.000 1.215 79 I CA -0.440 60.785 61.300 -0.126 0.000 1.393 79 I CB 0.461 38.411 38.000 -0.084 0.000 1.371 79 I HN 0.056 nan 8.210 nan 0.000 0.602 80 Q N 3.410 123.154 119.800 -0.093 0.000 2.337 80 Q HA 0.356 4.749 4.340 0.088 0.000 0.270 80 Q C -0.709 175.319 176.000 0.046 0.000 1.002 80 Q CA 0.068 55.845 55.803 -0.043 0.000 0.888 80 Q CB 0.788 29.519 28.738 -0.013 0.000 1.222 80 Q HN 0.607 nan 8.270 nan 0.000 0.400 81 L N 2.232 123.457 121.223 0.002 0.000 2.482 81 L HA -0.032 4.361 4.340 0.088 0.000 0.273 81 L C 1.441 178.430 176.870 0.199 0.000 1.228 81 L CA 0.037 54.917 54.840 0.066 0.000 0.827 81 L CB 0.351 42.435 42.059 0.041 0.000 1.099 81 L HN 0.818 nan 8.230 nan 0.000 0.494 82 S N 0.144 116.003 115.700 0.264 0.000 2.383 82 S HA -0.186 4.338 4.470 0.088 0.000 0.229 82 S C 1.912 176.546 174.600 0.057 0.000 1.030 82 S CA 1.633 59.931 58.200 0.163 0.000 1.002 82 S CB -0.204 63.021 63.200 0.042 0.000 0.829 82 S HN 0.896 nan 8.310 nan 0.000 0.467 83 S N 1.430 117.177 115.700 0.079 0.000 2.500 83 S HA -0.005 4.518 4.470 0.088 0.000 0.239 83 S C 1.283 175.900 174.600 0.027 0.000 0.989 83 S CA 1.040 59.269 58.200 0.048 0.000 0.951 83 S CB -0.332 62.901 63.200 0.054 0.000 0.759 83 S HN 0.390 nan 8.310 nan 0.000 0.523 84 N N 0.406 119.123 118.700 0.028 0.000 2.236 84 N HA 0.332 5.125 4.740 0.088 0.000 0.196 84 N C -0.312 175.195 175.510 -0.005 0.000 1.114 84 N CA -0.146 52.910 53.050 0.010 0.000 0.859 84 N CB -0.205 38.286 38.487 0.007 0.000 0.982 84 N HN 0.431 nan 8.380 nan 0.000 0.493 85 L N 1.932 123.139 121.223 -0.027 0.000 2.453 85 L HA 0.160 4.553 4.340 0.088 0.000 0.272 85 L C 0.856 177.719 176.870 -0.012 0.000 1.182 85 L CA -0.256 54.555 54.840 -0.048 0.000 0.858 85 L CB 0.465 42.439 42.059 -0.142 0.000 1.120 85 L HN 0.172 nan 8.230 nan 0.000 0.474 86 M N 2.844 122.452 119.600 0.014 0.000 2.242 86 M HA 0.394 4.927 4.480 0.088 0.000 0.344 86 M C -2.370 173.937 176.300 0.012 0.000 1.140 86 M CA -1.814 53.495 55.300 0.016 0.000 1.160 86 M CB -0.366 32.248 32.600 0.024 0.000 1.491 86 M HN 0.192 nan 8.290 nan 0.000 0.459 87 P HA 0.025 nan 4.420 nan 0.000 0.263 87 P C 0.816 178.134 177.300 0.029 0.000 1.175 87 P CA 1.621 64.733 63.100 0.020 0.000 0.761 87 P CB 0.398 32.111 31.700 0.022 0.000 0.794 88 G N 0.840 109.665 108.800 0.042 0.000 2.175 88 G HA2 -0.221 3.792 3.960 0.088 0.000 0.244 88 G HA3 -0.221 3.792 3.960 0.088 0.000 0.244 88 G C 0.161 175.132 174.900 0.120 0.000 0.982 88 G CA -0.153 44.997 45.100 0.082 0.000 0.641 88 G HN 0.666 nan 8.290 nan 0.000 0.527 89 C N 1.261 120.584 119.300 0.038 0.000 2.399 89 C HA 0.863 5.376 4.460 0.088 0.000 0.348 89 C C -0.171 174.786 174.990 -0.055 0.000 1.183 89 C CA -0.812 58.188 59.018 -0.029 0.000 2.023 89 C CB 1.548 29.220 27.740 -0.114 0.000 2.361 89 C HN 0.496 nan 8.230 nan 0.000 0.521 90 D N -0.889 119.455 120.400 -0.093 0.000 2.559 90 D HA 0.448 5.141 4.640 0.088 0.000 0.250 90 D C -1.444 174.837 176.300 -0.031 0.000 1.135 90 D CA -0.183 53.773 54.000 -0.073 0.000 0.955 90 D CB 1.443 42.245 40.800 0.003 0.000 1.442 90 D HN 0.581 nan 8.370 nan 0.000 0.471 91 Y N -0.259 120.075 120.300 0.057 0.000 2.462 91 Y HA 0.443 5.039 4.550 0.077 0.000 0.346 91 Y C -0.306 175.741 175.900 0.245 0.000 0.976 91 Y CA -0.619 57.591 58.100 0.183 0.000 1.044 91 Y CB 2.374 40.860 38.460 0.044 0.000 1.230 91 Y HN 0.134 nan 8.280 nan 0.000 0.455 92 S N 3.307 119.407 115.700 0.667 0.000 2.575 92 S HA 0.437 4.960 4.470 0.088 0.000 0.278 92 S C -1.856 173.234 174.600 0.817 0.000 1.139 92 S CA -0.583 58.021 58.200 0.673 0.000 0.954 92 S CB 1.839 65.281 63.200 0.403 0.000 1.054 92 S HN 0.463 nan 8.310 nan 0.000 0.483 93 L N 3.947 125.621 121.223 0.751 0.000 2.316 93 L HA 0.751 5.144 4.340 0.088 0.000 0.280 93 L C -1.873 175.337 176.870 0.567 0.000 1.006 93 L CA -0.089 55.112 54.840 0.602 0.000 0.836 93 L CB 0.218 42.449 42.059 0.285 0.000 1.221 93 L HN 0.564 nan 8.230 nan 0.000 0.418 94 F N 2.704 122.975 119.950 0.535 0.000 2.593 94 F HA 0.532 5.111 4.527 0.087 0.000 0.320 94 F C 0.244 176.169 175.800 0.209 0.000 1.060 94 F CA -0.942 57.299 58.000 0.402 0.000 0.940 94 F CB 1.703 40.816 39.000 0.188 0.000 1.268 94 F HN 0.252 nan 8.300 nan 0.000 0.475 95 K N 0.834 121.176 120.400 -0.096 0.000 2.436 95 K HA 0.028 4.401 4.320 0.088 0.000 0.275 95 K C -0.667 175.842 176.600 -0.151 0.000 0.999 95 K CA -0.185 55.754 56.287 -0.579 0.000 0.980 95 K CB 0.268 32.416 32.500 -0.588 0.000 0.919 95 K HN 0.505 nan 8.250 nan 0.000 0.484 96 D N 0.723 120.988 120.400 -0.225 0.000 2.531 96 D HA 0.009 4.702 4.640 0.088 0.000 0.239 96 D C 1.039 177.338 176.300 -0.002 0.000 1.144 96 D CA 1.962 55.924 54.000 -0.063 0.000 0.869 96 D CB 0.269 40.998 40.800 -0.117 0.000 1.160 96 D HN 0.677 nan 8.370 nan 0.000 0.484 97 G N 2.968 111.819 108.800 0.085 0.000 2.194 97 G HA2 -0.221 3.792 3.960 0.088 0.000 0.236 97 G HA3 -0.221 3.792 3.960 0.088 0.000 0.236 97 G C 0.392 175.345 174.900 0.090 0.000 0.987 97 G CA 0.128 45.275 45.100 0.078 0.000 0.635 97 G HN 0.549 nan 8.290 nan 0.000 0.520 98 I N 1.866 122.510 120.570 0.124 0.000 2.355 98 I HA 0.341 4.564 4.170 0.088 0.000 0.288 98 I C 0.121 176.216 176.117 -0.036 0.000 0.999 98 I CA -0.710 60.653 61.300 0.105 0.000 1.163 98 I CB 1.393 39.536 38.000 0.238 0.000 1.316 98 I HN 0.080 nan 8.210 nan 0.000 0.454 99 E N 8.011 128.084 120.200 -0.211 0.000 2.313 99 E HA 0.156 4.559 4.350 0.088 0.000 0.276 99 E C -2.003 174.044 176.600 -0.921 0.000 1.031 99 E CA -1.703 54.335 56.400 -0.603 0.000 0.857 99 E CB 0.602 30.041 29.700 -0.435 0.000 1.040 99 E HN 0.350 nan 8.360 nan 0.000 0.408 100 P HA -0.083 nan 4.420 nan 0.000 0.237 100 P C -0.736 176.010 177.300 -0.924 0.000 1.701 100 P CA 0.701 62.706 63.100 -1.825 0.000 0.955 100 P CB -0.544 30.211 31.700 -1.575 0.000 1.937 101 M N -2.980 116.305 119.600 -0.525 0.000 2.569 101 M HA 0.414 4.947 4.480 0.088 0.000 0.279 101 M C 0.200 176.530 176.300 0.050 0.000 1.253 101 M CA -1.044 54.132 55.300 -0.206 0.000 0.867 101 M CB 1.211 33.763 32.600 -0.080 0.000 1.727 101 M HN -0.278 nan 8.290 nan 0.000 0.467 102 W N 0.666 121.940 121.300 -0.044 0.000 2.342 102 W HA -0.066 4.647 4.660 0.088 0.000 0.297 102 W C 1.381 177.861 176.519 -0.065 0.000 1.213 102 W CA 1.502 58.750 57.345 -0.163 0.000 1.251 102 W CB -1.145 28.164 29.460 -0.253 0.000 1.136 102 W HN 0.810 nan 8.180 nan 0.000 0.526 103 E N 0.240 120.541 120.200 0.168 0.000 2.265 103 E HA -0.133 4.270 4.350 0.088 0.000 0.196 103 E C 0.820 177.468 176.600 0.080 0.000 0.996 103 E CA 0.694 57.158 56.400 0.107 0.000 0.832 103 E CB -0.530 29.216 29.700 0.076 0.000 0.756 103 E HN 0.082 nan 8.360 nan 0.000 0.491 104 D N 0.754 121.196 120.400 0.070 0.000 2.506 104 D HA -0.108 4.585 4.640 0.088 0.000 0.234 104 D C 0.848 177.202 176.300 0.090 0.000 1.143 104 D CA 0.198 54.234 54.000 0.060 0.000 0.871 104 D CB 0.734 41.562 40.800 0.046 0.000 1.190 104 D HN -0.010 nan 8.370 nan 0.000 0.459 105 E N 2.419 122.663 120.200 0.074 0.000 2.209 105 E HA -0.164 4.239 4.350 0.088 0.000 0.196 105 E C 1.309 177.967 176.600 0.098 0.000 0.993 105 E CA 0.912 57.357 56.400 0.075 0.000 0.819 105 E CB 0.189 29.924 29.700 0.058 0.000 0.745 105 E HN 0.404 nan 8.360 nan 0.000 0.477 106 K N 0.331 120.804 120.400 0.122 0.000 2.426 106 K HA 0.054 4.427 4.320 0.088 0.000 0.193 106 K C 0.981 177.719 176.600 0.230 0.000 1.028 106 K CA 0.211 56.593 56.287 0.158 0.000 1.047 106 K CB 0.324 32.922 32.500 0.164 0.000 0.821 106 K HN 0.068 nan 8.250 nan 0.000 0.513 107 N N 0.375 119.221 118.700 0.244 0.000 2.382 107 N HA -0.033 4.760 4.740 0.088 0.000 0.200 107 N C 1.397 177.065 175.510 0.263 0.000 1.122 107 N CA 0.280 53.530 53.050 0.333 0.000 0.870 107 N CB 0.288 39.016 38.487 0.401 0.000 1.176 107 N HN 0.245 nan 8.380 nan 0.000 0.474 108 K N 1.435 121.935 120.400 0.167 0.000 2.074 108 K HA -0.072 4.301 4.320 0.088 0.000 0.209 108 K C 1.318 177.959 176.600 0.068 0.000 1.048 108 K CA 1.255 57.605 56.287 0.105 0.000 0.926 108 K CB -0.180 32.363 32.500 0.072 0.000 0.713 108 K HN 0.025 nan 8.250 nan 0.000 0.444 109 R N 1.032 121.578 120.500 0.076 0.000 2.317 109 R HA 0.148 4.541 4.340 0.088 0.000 0.208 109 R C 1.107 177.433 176.300 0.042 0.000 0.914 109 R CA 0.084 56.207 56.100 0.039 0.000 1.060 109 R CB 0.704 31.026 30.300 0.037 0.000 1.015 109 R HN 0.356 nan 8.270 nan 0.000 0.498 110 G N -0.354 108.505 108.800 0.099 0.000 2.695 110 G HA2 0.614 4.627 3.960 0.088 0.000 0.213 110 G HA3 0.614 4.627 3.960 0.088 0.000 0.213 110 G C -0.075 174.643 174.900 -0.302 0.000 1.406 110 G CA 0.113 45.245 45.100 0.054 0.000 1.049 110 G HN 0.288 nan 8.290 nan 0.000 0.573 111 G N -1.465 106.945 108.800 -0.650 0.000 2.348 111 G HA2 0.581 4.594 3.960 0.088 0.000 0.296 111 G HA3 0.581 4.594 3.960 0.088 0.000 0.296 111 G C -1.509 172.676 174.900 -1.192 0.000 1.258 111 G CA -0.093 44.099 45.100 -1.515 0.000 0.868 111 G HN 1.075 nan 8.290 nan 0.000 0.488 112 R N -1.384 118.286 120.500 -1.383 0.000 2.733 112 R HA 0.429 4.823 4.340 0.088 0.000 0.272 112 R C -2.092 173.840 176.300 -0.613 0.000 1.029 112 R CA -1.045 54.648 56.100 -0.678 0.000 0.888 112 R CB 0.570 30.743 30.300 -0.211 0.000 1.251 112 R HN 0.587 nan 8.270 nan 0.000 0.464 113 W N 1.508 122.859 121.300 0.085 0.000 2.338 113 W HA 0.530 5.243 4.660 0.088 0.000 0.307 113 W C 0.144 176.793 176.519 0.216 0.000 1.167 113 W CA -0.589 56.888 57.345 0.220 0.000 1.208 113 W CB 1.189 30.840 29.460 0.319 0.000 1.228 113 W HN 0.215 nan 8.180 nan 0.000 0.499 114 L N 5.619 127.069 121.223 0.378 0.000 2.317 114 L HA 0.548 4.941 4.340 0.088 0.000 0.281 114 L C -0.746 176.289 176.870 0.275 0.000 1.024 114 L CA -0.910 54.104 54.840 0.291 0.000 0.810 114 L CB 1.062 43.215 42.059 0.157 0.000 1.240 114 L HN 0.234 nan 8.230 nan 0.000 0.427 115 I N 3.119 123.838 120.570 0.248 0.000 2.436 115 I HA 0.304 4.527 4.170 0.088 0.000 0.289 115 I C 0.031 176.247 176.117 0.165 0.000 1.010 115 I CA -0.315 61.077 61.300 0.154 0.000 1.098 115 I CB 1.774 39.831 38.000 0.097 0.000 1.266 115 I HN 0.478 nan 8.210 nan 0.000 0.434 116 T N 7.462 122.096 114.554 0.134 0.000 2.824 116 T HA 0.749 5.152 4.350 0.088 0.000 0.280 116 T C -0.121 174.667 174.700 0.146 0.000 0.995 116 T CA -0.413 61.766 62.100 0.132 0.000 1.009 116 T CB 1.317 70.247 68.868 0.103 0.000 0.955 116 T HN 0.285 nan 8.240 nan 0.000 0.452 117 L N 4.210 125.520 121.223 0.146 0.000 2.436 117 L HA 0.493 4.886 4.340 0.088 0.000 0.268 117 L C 0.373 177.306 176.870 0.105 0.000 0.974 117 L CA -1.186 53.743 54.840 0.148 0.000 0.826 117 L CB 1.858 44.029 42.059 0.187 0.000 1.291 117 L HN 0.698 nan 8.230 nan 0.000 0.406 118 N N 1.044 119.796 118.700 0.087 0.000 2.424 118 N HA 0.122 4.915 4.740 0.088 0.000 0.257 118 N C 0.745 176.291 175.510 0.059 0.000 1.250 118 N CA 0.025 53.115 53.050 0.066 0.000 0.946 118 N CB 1.301 39.821 38.487 0.055 0.000 1.175 118 N HN 0.617 nan 8.380 nan 0.000 0.477 119 K N 0.238 120.666 120.400 0.048 0.000 2.211 119 K HA -0.213 4.160 4.320 0.088 0.000 0.204 119 K C 2.442 179.063 176.600 0.035 0.000 1.047 119 K CA 2.488 58.800 56.287 0.041 0.000 0.935 119 K CB -1.794 30.726 32.500 0.034 0.000 0.728 119 K HN 0.843 nan 8.250 nan 0.000 0.452 120 Q N 0.449 120.269 119.800 0.034 0.000 2.437 120 Q HA -0.095 4.298 4.340 0.088 0.000 0.210 120 Q C 2.001 178.015 176.000 0.024 0.000 0.972 120 Q CA 1.553 57.372 55.803 0.027 0.000 0.903 120 Q CB -0.486 28.267 28.738 0.026 0.000 0.967 120 Q HN 0.912 nan 8.270 nan 0.000 0.486 121 Q N -1.165 118.654 119.800 0.031 0.000 2.360 121 Q HA 0.149 4.542 4.340 0.088 0.000 0.202 121 Q C 2.013 178.020 176.000 0.011 0.000 0.915 121 Q CA 0.066 55.880 55.803 0.019 0.000 0.943 121 Q CB 0.259 29.020 28.738 0.038 0.000 1.064 121 Q HN 0.666 nan 8.270 nan 0.000 0.511 122 R N 0.967 121.482 120.500 0.025 0.000 2.096 122 R HA -0.134 4.259 4.340 0.088 0.000 0.240 122 R C 1.562 177.874 176.300 0.020 0.000 1.139 122 R CA 1.393 57.510 56.100 0.028 0.000 0.952 122 R CB 0.219 30.537 30.300 0.030 0.000 0.854 122 R HN 0.049 nan 8.270 nan 0.000 0.436 123 R N -0.380 120.127 120.500 0.012 0.000 2.299 123 R HA 0.040 4.433 4.340 0.088 0.000 0.197 123 R C 1.632 177.932 176.300 -0.001 0.000 0.971 123 R CA 1.038 57.144 56.100 0.011 0.000 1.030 123 R CB 0.527 30.833 30.300 0.010 0.000 0.932 123 R HN 0.395 nan 8.270 nan 0.000 0.477 124 S N -1.511 114.176 115.700 -0.021 0.000 2.593 124 S HA 0.147 4.671 4.470 0.088 0.000 0.235 124 S C 0.809 175.340 174.600 -0.115 0.000 1.059 124 S CA -0.314 57.859 58.200 -0.046 0.000 0.953 124 S CB 0.636 63.814 63.200 -0.036 0.000 0.897 124 S HN -0.004 nan 8.310 nan 0.000 0.507 125 D N 0.676 120.982 120.400 -0.157 0.000 2.504 125 D HA 0.265 4.958 4.640 0.088 0.000 0.276 125 D C 1.613 177.712 176.300 -0.335 0.000 1.073 125 D CA 0.013 53.775 54.000 -0.397 0.000 0.905 125 D CB -0.194 40.305 40.800 -0.501 0.000 1.350 125 D HN 0.183 nan 8.370 nan 0.000 0.496 126 L N 2.110 123.297 121.223 -0.060 0.000 1.990 126 L HA -0.185 4.208 4.340 0.088 0.000 0.213 126 L C 1.497 178.499 176.870 0.220 0.000 1.072 126 L CA 1.980 56.888 54.840 0.113 0.000 0.755 126 L CB -0.438 41.688 42.059 0.112 0.000 0.889 126 L HN -0.109 nan 8.230 nan 0.000 0.432 127 D N -1.025 119.489 120.400 0.189 0.000 2.123 127 D HA -0.240 4.453 4.640 0.088 0.000 0.196 127 D C 2.236 178.738 176.300 0.337 0.000 0.992 127 D CA 1.393 55.581 54.000 0.314 0.000 0.833 127 D CB -0.193 40.754 40.800 0.246 0.000 0.954 127 D HN 0.348 nan 8.370 nan 0.000 0.455 128 R N 0.132 120.731 120.500 0.164 0.000 2.094 128 R HA -0.150 4.243 4.340 0.088 0.000 0.239 128 R C 2.510 178.988 176.300 0.297 0.000 1.137 128 R CA 1.398 57.570 56.100 0.120 0.000 0.943 128 R CB -0.487 29.742 30.300 -0.118 0.000 0.850 128 R HN 0.196 nan 8.270 nan 0.000 0.433 129 F N -1.062 119.017 119.950 0.216 0.000 2.186 129 F HA -0.224 4.385 4.527 0.137 0.000 0.299 129 F C 2.422 178.423 175.800 0.336 0.000 1.090 129 F CA 0.142 58.277 58.000 0.224 0.000 1.307 129 F CB -0.320 38.805 39.000 0.208 0.000 1.019 129 F HN 0.320 nan 8.300 nan 0.000 0.489 130 W N 1.193 122.714 121.300 0.367 0.000 2.378 130 W HA -0.254 4.437 4.660 0.053 0.000 0.313 130 W C 2.257 178.910 176.519 0.224 0.000 1.197 130 W CA 0.858 58.387 57.345 0.306 0.000 1.304 130 W CB -0.459 29.195 29.460 0.323 0.000 1.148 130 W HN 0.026 nan 8.180 nan 0.000 0.494 131 L N 1.945 123.278 121.223 0.183 0.000 2.043 131 L HA -0.248 4.145 4.340 0.088 0.000 0.212 131 L C 2.276 179.051 176.870 -0.159 0.000 1.075 131 L CA 2.606 57.359 54.840 -0.145 0.000 0.752 131 L CB -1.333 40.694 42.059 -0.053 0.000 0.891 131 L HN -0.052 nan 8.230 nan 0.000 0.432 132 E N -0.946 119.269 120.200 0.024 0.000 2.077 132 E HA -0.176 4.227 4.350 0.088 0.000 0.193 132 E C 2.077 178.667 176.600 -0.016 0.000 0.989 132 E CA 1.861 58.277 56.400 0.028 0.000 0.800 132 E CB -0.404 29.381 29.700 0.143 0.000 0.746 132 E HN 0.556 nan 8.360 nan 0.000 0.452 133 T N 0.803 115.384 114.554 0.045 0.000 2.684 133 T HA -0.134 4.269 4.350 0.088 0.000 0.267 133 T C 1.854 176.368 174.700 -0.310 0.000 1.036 133 T CA 1.405 63.515 62.100 0.017 0.000 1.148 133 T CB -0.317 68.626 68.868 0.126 0.000 0.863 133 T HN 0.132 nan 8.240 nan 0.000 0.436 134 L N 0.499 121.393 121.223 -0.548 0.000 2.079 134 L HA -0.078 4.315 4.340 0.088 0.000 0.210 134 L C 2.485 178.950 176.870 -0.676 0.000 1.081 134 L CA 1.158 55.590 54.840 -0.679 0.000 0.752 134 L CB -0.699 40.953 42.059 -0.679 0.000 0.896 134 L HN 0.275 nan 8.230 nan 0.000 0.433 135 L N -1.320 119.577 121.223 -0.543 0.000 2.141 135 L HA -0.207 4.187 4.340 0.088 0.000 0.209 135 L C 2.705 179.322 176.870 -0.422 0.000 1.094 135 L CA 0.825 55.350 54.840 -0.525 0.000 0.763 135 L CB -0.665 41.194 42.059 -0.332 0.000 0.908 135 L HN 0.393 nan 8.230 nan 0.000 0.437 136 C N -0.117 118.984 119.300 -0.331 0.000 2.425 136 C HA -0.121 4.392 4.460 0.088 0.000 0.277 136 C C 2.735 177.514 174.990 -0.352 0.000 1.280 136 C CA 0.392 59.198 59.018 -0.354 0.000 1.744 136 C CB -0.725 26.886 27.740 -0.217 0.000 1.989 136 C HN 0.410 nan 8.230 nan 0.000 0.491 137 L N 1.318 122.328 121.223 -0.355 0.000 1.973 137 L HA -0.117 4.276 4.340 0.088 0.000 0.208 137 L C 2.513 179.100 176.870 -0.472 0.000 1.073 137 L CA 1.860 56.460 54.840 -0.400 0.000 0.746 137 L CB -1.015 40.568 42.059 -0.794 0.000 0.891 137 L HN 0.356 nan 8.230 nan 0.000 0.433 138 I N -1.176 118.926 120.570 -0.781 0.000 2.567 138 I HA -0.051 4.172 4.170 0.088 0.000 0.257 138 I C 2.000 177.981 176.117 -0.227 0.000 1.184 138 I CA 1.678 62.643 61.300 -0.559 0.000 1.451 138 I CB -1.168 36.389 38.000 -0.739 0.000 1.089 138 I HN 0.081 nan 8.210 nan 0.000 0.441 139 G N -0.266 108.364 108.800 -0.284 0.000 2.985 139 G HA2 0.046 4.059 3.960 0.088 0.000 0.209 139 G HA3 0.046 4.059 3.960 0.088 0.000 0.209 139 G C 0.338 175.160 174.900 -0.129 0.000 1.165 139 G CA 0.023 45.008 45.100 -0.192 0.000 0.776 139 G HN 0.435 nan 8.290 nan 0.000 0.541 140 E N 0.142 120.292 120.200 -0.084 0.000 2.252 140 E HA -0.171 4.232 4.350 0.088 0.000 0.218 140 E C 1.166 177.679 176.600 -0.144 0.000 1.253 140 E CA 0.804 57.193 56.400 -0.018 0.000 0.705 140 E CB -2.090 27.635 29.700 0.042 0.000 1.172 140 E HN 0.432 nan 8.360 nan 0.000 0.369 141 S N -1.214 114.241 115.700 -0.408 0.000 2.555 141 S HA -0.020 4.504 4.470 0.088 0.000 0.230 141 S C 0.868 175.106 174.600 -0.603 0.000 0.978 141 S CA 0.407 58.256 58.200 -0.585 0.000 0.934 141 S CB -0.149 62.578 63.200 -0.788 0.000 0.766 141 S HN 0.329 nan 8.310 nan 0.000 0.533 142 F N 1.757 121.773 119.950 0.109 0.000 2.923 142 F HA 0.319 4.898 4.527 0.086 0.000 0.314 142 F C 0.398 176.339 175.800 0.235 0.000 1.196 142 F CA -0.961 57.197 58.000 0.264 0.000 1.320 142 F CB -0.502 38.667 39.000 0.282 0.000 0.953 142 F HN -0.135 nan 8.300 nan 0.000 0.505 143 D N 0.451 120.948 120.400 0.162 0.000 3.254 143 D HA -0.299 4.394 4.640 0.088 0.000 0.216 143 D C 0.848 177.132 176.300 -0.027 0.000 1.556 143 D CA 1.717 55.715 54.000 -0.004 0.000 1.105 143 D CB -0.499 40.211 40.800 -0.150 0.000 0.682 143 D HN 0.187 nan 8.370 nan 0.000 0.810 144 D N -0.978 119.309 120.400 -0.189 0.000 2.265 144 D HA -0.120 4.574 4.640 0.088 0.000 0.208 144 D C 1.714 178.005 176.300 -0.014 0.000 0.977 144 D CA 1.033 54.948 54.000 -0.141 0.000 0.871 144 D CB -0.339 40.322 40.800 -0.233 0.000 0.925 144 D HN 0.493 nan 8.370 nan 0.000 0.485 145 Y N 0.274 120.611 120.300 0.062 0.000 2.574 145 Y HA -0.080 4.522 4.550 0.087 0.000 0.294 145 Y C 2.278 178.282 175.900 0.173 0.000 1.142 145 Y CA 0.011 58.169 58.100 0.096 0.000 1.314 145 Y CB 0.046 38.573 38.460 0.111 0.000 0.991 145 Y HN -0.097 nan 8.280 nan 0.000 0.555 146 S N -0.161 115.758 115.700 0.365 0.000 2.474 146 S HA -0.159 4.364 4.470 0.088 0.000 0.235 146 S C 1.306 176.054 174.600 0.247 0.000 0.997 146 S CA 0.937 59.365 58.200 0.380 0.000 0.949 146 S CB -0.195 63.202 63.200 0.328 0.000 0.766 146 S HN 0.495 nan 8.310 nan 0.000 0.517 147 D N 1.591 122.102 120.400 0.186 0.000 2.218 147 D HA -0.081 4.612 4.640 0.088 0.000 0.204 147 D C 1.213 177.589 176.300 0.127 0.000 0.976 147 D CA 0.953 55.031 54.000 0.129 0.000 0.853 147 D CB -0.330 40.530 40.800 0.099 0.000 0.939 147 D HN 0.334 nan 8.370 nan 0.000 0.481 148 D N -0.249 120.239 120.400 0.147 0.000 2.269 148 D HA -0.032 4.661 4.640 0.088 0.000 0.208 148 D C 0.379 176.755 176.300 0.126 0.000 0.963 148 D CA 0.148 54.218 54.000 0.117 0.000 0.864 148 D CB 0.410 41.258 40.800 0.080 0.000 0.936 148 D HN -0.032 nan 8.370 nan 0.000 0.505 149 V N 0.477 120.475 119.914 0.142 0.000 2.673 149 V HA -0.085 4.088 4.120 0.088 0.000 0.303 149 V C 1.140 177.327 176.094 0.154 0.000 1.046 149 V CA -0.012 62.379 62.300 0.152 0.000 1.126 149 V CB 1.489 33.444 31.823 0.220 0.000 0.934 149 V HN 0.344 nan 8.190 nan 0.000 0.487 150 C N 2.850 122.234 119.300 0.140 0.000 2.478 150 C HA 0.670 5.183 4.460 0.088 0.000 0.397 150 C C 1.125 175.966 174.990 -0.250 0.000 1.360 150 C CA 0.443 59.526 59.018 0.107 0.000 2.191 150 C CB -0.156 27.799 27.740 0.358 0.000 2.654 150 C HN 1.111 nan 8.230 nan 0.000 0.548 151 G N -0.469 107.969 108.800 -0.603 0.000 2.325 151 G HA2 0.597 4.610 3.960 0.088 0.000 0.295 151 G HA3 0.597 4.610 3.960 0.088 0.000 0.295 151 G C -2.204 172.259 174.900 -0.730 0.000 1.274 151 G CA 0.348 44.768 45.100 -1.132 0.000 0.857 151 G HN 0.676 nan 8.290 nan 0.000 0.499 152 A N -1.348 121.199 122.820 -0.455 0.000 2.539 152 A HA 0.915 5.288 4.320 0.088 0.000 0.296 152 A C -1.250 176.588 177.584 0.423 0.000 1.073 152 A CA -0.592 51.484 52.037 0.066 0.000 0.700 152 A CB 2.057 21.120 19.000 0.105 0.000 1.296 152 A HN 1.749 nan 8.150 nan 0.000 0.405 153 V N 0.639 120.856 119.914 0.504 0.000 2.760 153 V HA 0.691 4.864 4.120 0.088 0.000 0.309 153 V C -0.751 175.505 176.094 0.268 0.000 1.077 153 V CA -0.676 61.861 62.300 0.395 0.000 0.910 153 V CB 1.577 33.555 31.823 0.259 0.000 1.008 153 V HN 1.131 nan 8.190 nan 0.000 0.424 154 V N 4.295 124.129 119.914 -0.133 0.000 2.540 154 V HA 0.646 4.819 4.120 0.088 0.000 0.302 154 V C -0.716 175.315 176.094 -0.106 0.000 1.035 154 V CA -0.329 61.833 62.300 -0.229 0.000 0.873 154 V CB 1.940 33.294 31.823 -0.781 0.000 0.992 154 V HN 1.038 nan 8.190 nan 0.000 0.428 155 N N 4.494 123.192 118.700 -0.003 0.000 2.372 155 N HA 0.636 5.429 4.740 0.088 0.000 0.285 155 N C -1.250 174.264 175.510 0.007 0.000 1.008 155 N CA -0.568 52.486 53.050 0.007 0.000 0.880 155 N CB 2.324 40.843 38.487 0.053 0.000 1.239 155 N HN 0.496 nan 8.380 nan 0.000 0.484 156 V N 3.059 122.965 119.914 -0.014 0.000 2.370 156 V HA 0.510 4.683 4.120 0.088 0.000 0.283 156 V C -0.120 175.985 176.094 0.018 0.000 1.023 156 V CA -0.463 61.838 62.300 0.001 0.000 0.857 156 V CB 0.539 32.350 31.823 -0.020 0.000 0.985 156 V HN 0.624 nan 8.190 nan 0.000 0.443 157 R N 3.023 123.541 120.500 0.030 0.000 2.725 157 R HA 0.598 4.991 4.340 0.088 0.000 0.277 157 R C 0.879 177.199 176.300 0.033 0.000 0.987 157 R CA -0.351 55.770 56.100 0.035 0.000 0.901 157 R CB 1.864 32.189 30.300 0.041 0.000 1.207 157 R HN 0.652 nan 8.270 nan 0.000 0.463 158 A N 2.229 125.068 122.820 0.031 0.000 2.024 158 A HA -0.229 4.144 4.320 0.088 0.000 0.220 158 A C 1.557 179.159 177.584 0.030 0.000 1.164 158 A CA 1.918 53.972 52.037 0.028 0.000 0.643 158 A CB -0.289 18.726 19.000 0.025 0.000 0.806 158 A HN 0.702 nan 8.150 nan 0.000 0.451 159 K N -1.723 118.697 120.400 0.033 0.000 2.400 159 K HA 0.385 4.758 4.320 0.088 0.000 0.194 159 K C 0.690 177.314 176.600 0.040 0.000 1.033 159 K CA 0.651 56.959 56.287 0.034 0.000 1.021 159 K CB -0.097 32.423 32.500 0.033 0.000 0.808 159 K HN 0.626 nan 8.250 nan 0.000 0.505 160 G N 0.500 109.327 108.800 0.045 0.000 2.350 160 G HA2 0.076 4.089 3.960 0.088 0.000 0.305 160 G HA3 0.076 4.089 3.960 0.088 0.000 0.305 160 G C -2.244 172.693 174.900 0.062 0.000 1.479 160 G CA -0.904 44.229 45.100 0.055 0.000 0.949 160 G HN 0.066 nan 8.290 nan 0.000 0.651 161 D N 0.105 120.552 120.400 0.078 0.000 2.340 161 D HA 0.714 5.407 4.640 0.088 0.000 0.243 161 D C -0.135 176.235 176.300 0.115 0.000 0.988 161 D CA -0.162 53.889 54.000 0.085 0.000 0.959 161 D CB 2.098 42.949 40.800 0.085 0.000 1.226 161 D HN 0.429 nan 8.370 nan 0.000 0.509 162 K N 0.394 120.869 120.400 0.123 0.000 2.469 162 K HA 0.658 5.031 4.320 0.088 0.000 0.254 162 K C -0.929 175.796 176.600 0.208 0.000 0.939 162 K CA -0.627 55.760 56.287 0.167 0.000 0.812 162 K CB 2.422 35.017 32.500 0.159 0.000 1.301 162 K HN 0.284 nan 8.250 nan 0.000 0.433 163 I N 1.706 122.446 120.570 0.284 0.000 2.569 163 I HA 0.587 4.811 4.170 0.088 0.000 0.290 163 I C -1.093 175.293 176.117 0.448 0.000 1.088 163 I CA -0.624 60.912 61.300 0.394 0.000 1.047 163 I CB 2.124 40.414 38.000 0.483 0.000 1.237 163 I HN 0.725 nan 8.210 nan 0.000 0.421 164 A N 6.596 129.722 122.820 0.511 0.000 2.587 164 A HA 0.861 5.235 4.320 0.088 0.000 0.293 164 A C -1.329 176.560 177.584 0.509 0.000 1.087 164 A CA -0.474 51.877 52.037 0.523 0.000 0.692 164 A CB 1.581 20.883 19.000 0.504 0.000 1.291 164 A HN 0.611 nan 8.150 nan 0.000 0.407 165 I N 1.157 121.970 120.570 0.405 0.000 2.362 165 I HA 0.306 4.529 4.170 0.088 0.000 0.289 165 I C -1.143 175.247 176.117 0.454 0.000 0.994 165 I CA -0.288 61.170 61.300 0.263 0.000 1.158 165 I CB 1.300 39.231 38.000 -0.114 0.000 1.315 165 I HN 0.637 nan 8.210 nan 0.000 0.451 166 W N 5.386 126.756 121.300 0.117 0.000 2.322 166 W HA 0.421 5.134 4.660 0.088 0.000 0.307 166 W C 0.579 177.193 176.519 0.158 0.000 1.220 166 W CA -0.698 56.775 57.345 0.213 0.000 1.210 166 W CB 1.230 30.919 29.460 0.381 0.000 1.223 166 W HN 0.369 nan 8.180 nan 0.000 0.511 167 T N -1.383 113.380 114.554 0.348 0.000 2.912 167 T HA 0.260 4.663 4.350 0.088 0.000 0.288 167 T C 0.748 175.596 174.700 0.247 0.000 1.030 167 T CA -0.514 61.735 62.100 0.248 0.000 1.020 167 T CB 2.000 70.976 68.868 0.179 0.000 1.056 167 T HN 0.337 nan 8.240 nan 0.000 0.480 168 T N 0.284 114.956 114.554 0.196 0.000 2.867 168 T HA 0.037 4.441 4.350 0.088 0.000 0.268 168 T C 0.190 174.969 174.700 0.131 0.000 1.057 168 T CA 1.070 63.278 62.100 0.180 0.000 1.136 168 T CB -0.307 68.647 68.868 0.145 0.000 0.874 168 T HN 0.599 nan 8.240 nan 0.000 0.466 169 E N 0.620 120.875 120.200 0.092 0.000 2.255 169 E HA 0.227 4.631 4.350 0.088 0.000 0.256 169 E C 0.608 177.241 176.600 0.055 0.000 0.887 169 E CA -0.326 56.110 56.400 0.060 0.000 0.782 169 E CB 1.066 30.786 29.700 0.034 0.000 1.214 169 E HN 0.427 nan 8.360 nan 0.000 0.417 170 C N 1.091 120.443 119.300 0.087 0.000 2.539 170 C HA 0.176 4.689 4.460 0.088 0.000 0.271 170 C C 1.524 176.577 174.990 0.104 0.000 1.412 170 C CA -0.225 58.891 59.018 0.162 0.000 1.729 170 C CB -0.567 27.303 27.740 0.216 0.000 1.739 170 C HN 0.570 nan 8.230 nan 0.000 0.570 171 E N 1.303 121.531 120.200 0.046 0.000 2.400 171 E HA 0.111 4.514 4.350 0.088 0.000 0.195 171 E C 0.307 176.916 176.600 0.015 0.000 1.012 171 E CA 0.153 56.574 56.400 0.036 0.000 0.875 171 E CB -0.177 29.532 29.700 0.015 0.000 0.859 171 E HN 0.573 nan 8.360 nan 0.000 0.498 172 N N 1.526 120.206 118.700 -0.033 0.000 2.739 172 N HA 0.010 4.803 4.740 0.088 0.000 0.266 172 N C 0.704 176.098 175.510 -0.193 0.000 1.168 172 N CA 0.076 53.069 53.050 -0.095 0.000 1.055 172 N CB 0.562 38.984 38.487 -0.109 0.000 1.393 172 N HN 0.176 nan 8.380 nan 0.000 0.514 173 R N 1.434 121.866 120.500 -0.114 0.000 2.080 173 R HA -0.166 4.227 4.340 0.088 0.000 0.236 173 R C 0.327 176.425 176.300 -0.337 0.000 1.137 173 R CA 1.741 57.735 56.100 -0.177 0.000 0.943 173 R CB 0.206 30.534 30.300 0.047 0.000 0.846 173 R HN 0.253 nan 8.270 nan 0.000 0.431 174 D N -0.066 120.178 120.400 -0.260 0.000 2.123 174 D HA -0.130 4.563 4.640 0.088 0.000 0.196 174 D C 1.680 177.574 176.300 -0.677 0.000 0.992 174 D CA 1.627 55.431 54.000 -0.325 0.000 0.833 174 D CB -0.193 40.490 40.800 -0.196 0.000 0.954 174 D HN 0.425 nan 8.370 nan 0.000 0.455 175 A N 0.172 122.496 122.820 -0.825 0.000 1.872 175 A HA -0.086 4.287 4.320 0.088 0.000 0.214 175 A C 2.468 179.742 177.584 -0.516 0.000 1.187 175 A CA 1.038 52.460 52.037 -1.025 0.000 0.614 175 A CB -0.775 17.878 19.000 -0.579 0.000 0.826 175 A HN 0.121 nan 8.150 nan 0.000 0.442 176 V N -0.131 119.492 119.914 -0.485 0.000 2.287 176 V HA -0.261 3.912 4.120 0.088 0.000 0.248 176 V C 2.763 178.676 176.094 -0.303 0.000 1.053 176 V CA 2.583 64.590 62.300 -0.489 0.000 1.027 176 V CB -1.295 29.902 31.823 -1.043 0.000 0.646 176 V HN 0.605 nan 8.190 nan 0.000 0.447 177 T N -1.234 113.041 114.554 -0.466 0.000 2.652 177 T HA -0.265 4.138 4.350 0.088 0.000 0.267 177 T C 1.887 176.498 174.700 -0.148 0.000 1.039 177 T CA 1.944 63.887 62.100 -0.262 0.000 1.153 177 T CB -0.456 68.269 68.868 -0.239 0.000 0.863 177 T HN 0.632 nan 8.240 nan 0.000 0.428 178 H N 0.909 119.856 119.070 -0.205 0.000 2.319 178 H HA -0.059 4.551 4.556 0.090 0.000 0.299 178 H C 2.319 177.621 175.328 -0.043 0.000 1.092 178 H CA 1.462 57.482 56.048 -0.046 0.000 1.302 178 H CB -0.328 29.516 29.762 0.136 0.000 1.373 178 H HN 0.231 nan 8.280 nan 0.000 0.497 179 I N 0.706 121.207 120.570 -0.116 0.000 2.151 179 I HA -0.243 3.981 4.170 0.088 0.000 0.243 179 I C 2.906 178.736 176.117 -0.478 0.000 1.080 179 I CA 1.535 62.570 61.300 -0.442 0.000 1.339 179 I CB -1.448 36.241 38.000 -0.518 0.000 1.039 179 I HN 0.367 nan 8.210 nan 0.000 0.409 180 G N 0.742 109.148 108.800 -0.657 0.000 2.422 180 G HA2 -0.229 3.784 3.960 0.088 0.000 0.218 180 G HA3 -0.229 3.784 3.960 0.088 0.000 0.218 180 G C 1.811 176.300 174.900 -0.686 0.000 1.146 180 G CA 0.397 44.716 45.100 -1.302 0.000 0.769 180 G HN 0.377 nan 8.290 nan 0.000 0.547 181 R N -0.037 120.204 120.500 -0.431 0.000 2.070 181 R HA -0.020 4.373 4.340 0.088 0.000 0.232 181 R C 2.616 178.801 176.300 -0.191 0.000 1.138 181 R CA 1.354 57.291 56.100 -0.271 0.000 0.936 181 R CB -0.934 29.248 30.300 -0.196 0.000 0.839 181 R HN 0.257 nan 8.270 nan 0.000 0.429 182 V N 0.732 120.552 119.914 -0.155 0.000 2.287 182 V HA -0.291 3.882 4.120 0.088 0.000 0.248 182 V C 2.156 178.302 176.094 0.087 0.000 1.053 182 V CA 1.840 64.119 62.300 -0.035 0.000 1.027 182 V CB -0.766 31.078 31.823 0.036 0.000 0.646 182 V HN 0.281 nan 8.190 nan 0.000 0.447 183 Y N 1.409 121.715 120.300 0.010 0.000 2.128 183 Y HA -0.268 4.333 4.550 0.085 0.000 0.284 183 Y C 2.633 178.466 175.900 -0.112 0.000 1.154 183 Y CA 2.166 60.269 58.100 0.005 0.000 1.149 183 Y CB -0.464 37.964 38.460 -0.055 0.000 0.976 183 Y HN 0.205 nan 8.280 nan 0.000 0.505 184 K N -0.182 120.068 120.400 -0.249 0.000 2.097 184 K HA -0.168 4.206 4.320 0.088 0.000 0.206 184 K C 1.866 178.334 176.600 -0.219 0.000 1.049 184 K CA 1.580 57.667 56.287 -0.334 0.000 0.933 184 K CB -0.007 32.324 32.500 -0.282 0.000 0.717 184 K HN 0.267 nan 8.250 nan 0.000 0.442 185 E N 0.580 120.696 120.200 -0.140 0.000 2.072 185 E HA -0.141 4.262 4.350 0.088 0.000 0.191 185 E C 2.085 178.640 176.600 -0.076 0.000 0.985 185 E CA 0.805 57.149 56.400 -0.093 0.000 0.801 185 E CB -0.086 29.571 29.700 -0.072 0.000 0.750 185 E HN 0.215 nan 8.360 nan 0.000 0.452 186 R N 0.551 121.015 120.500 -0.060 0.000 2.120 186 R HA -0.005 4.388 4.340 0.088 0.000 0.234 186 R C 2.459 178.734 176.300 -0.043 0.000 1.123 186 R CA 0.503 56.585 56.100 -0.030 0.000 0.975 186 R CB -0.600 29.714 30.300 0.023 0.000 0.866 186 R HN 0.256 nan 8.270 nan 0.000 0.446 187 L N -0.980 120.151 121.223 -0.154 0.000 2.240 187 L HA 0.055 4.448 4.340 0.088 0.000 0.211 187 L C 1.362 178.195 176.870 -0.061 0.000 1.106 187 L CA 0.923 55.639 54.840 -0.206 0.000 0.793 187 L CB -0.274 41.428 42.059 -0.595 0.000 0.927 187 L HN 0.385 nan 8.230 nan 0.000 0.446 188 G N 0.399 109.158 108.800 -0.069 0.000 2.143 188 G HA2 -0.270 3.743 3.960 0.088 0.000 0.249 188 G HA3 -0.270 3.743 3.960 0.088 0.000 0.249 188 G C 0.226 175.124 174.900 -0.004 0.000 0.981 188 G CA -0.276 44.822 45.100 -0.003 0.000 0.665 188 G HN 0.193 nan 8.290 nan 0.000 0.528 189 L N 1.066 122.237 121.223 -0.086 0.000 2.490 189 L HA 0.248 4.641 4.340 0.088 0.000 0.274 189 L C -1.013 175.837 176.870 -0.034 0.000 1.201 189 L CA -1.485 53.314 54.840 -0.068 0.000 0.869 189 L CB 0.155 42.114 42.059 -0.167 0.000 1.123 189 L HN -0.024 nan 8.230 nan 0.000 0.484 190 P HA -0.097 nan 4.420 nan 0.000 0.269 190 P C -1.673 175.621 177.300 -0.010 0.000 1.200 190 P CA -0.730 62.373 63.100 0.005 0.000 0.779 190 P CB -0.048 31.665 31.700 0.020 0.000 0.841 191 P HA -0.228 nan 4.420 nan 0.000 0.220 191 P C 0.050 177.346 177.300 -0.008 0.000 1.155 191 P CA 2.100 65.195 63.100 -0.008 0.000 0.880 191 P CB 0.143 31.842 31.700 -0.001 0.000 0.790 192 K N -0.757 119.643 120.400 0.001 0.000 2.865 192 K HA 0.257 4.630 4.320 0.088 0.000 0.215 192 K C 0.488 177.096 176.600 0.013 0.000 1.120 192 K CA -0.478 55.813 56.287 0.006 0.000 1.037 192 K CB 0.963 33.471 32.500 0.013 0.000 1.233 192 K HN -0.021 nan 8.250 nan 0.000 0.577 193 I N 0.397 120.972 120.570 0.007 0.000 3.035 193 I HA -0.003 4.220 4.170 0.088 0.000 0.271 193 I C 0.237 176.372 176.117 0.029 0.000 1.190 193 I CA 0.040 61.350 61.300 0.017 0.000 1.472 193 I CB 0.106 38.108 38.000 0.003 0.000 1.116 193 I HN 0.179 nan 8.210 nan 0.000 0.443 194 V N 3.447 123.378 119.914 0.028 0.000 3.814 194 V HA -0.223 3.950 4.120 0.088 0.000 0.480 194 V C -0.090 176.059 176.094 0.092 0.000 0.682 194 V CA 0.320 62.656 62.300 0.059 0.000 1.959 194 V CB -1.607 30.253 31.823 0.062 0.000 2.372 194 V HN 0.410 nan 8.190 nan 0.000 0.501 195 I N 2.247 122.897 120.570 0.132 0.000 2.493 195 I HA 0.993 5.216 4.170 0.088 0.000 0.298 195 I C 0.581 176.950 176.117 0.421 0.000 0.998 195 I CA -0.009 61.424 61.300 0.221 0.000 1.137 195 I CB 2.146 40.257 38.000 0.185 0.000 1.310 195 I HN 0.568 nan 8.210 nan 0.000 0.445 196 G N 3.911 112.922 108.800 0.353 0.000 2.471 196 G HA2 0.500 4.513 3.960 0.088 0.000 0.332 196 G HA3 0.500 4.513 3.960 0.088 0.000 0.332 196 G C -2.099 172.853 174.900 0.086 0.000 1.176 196 G CA -0.646 44.618 45.100 0.274 0.000 0.949 196 G HN 0.717 nan 8.290 nan 0.000 0.488 197 Y N 0.687 120.724 120.300 -0.439 0.000 2.328 197 Y HA 0.567 5.169 4.550 0.087 0.000 0.336 197 Y C -0.501 175.141 175.900 -0.430 0.000 0.960 197 Y CA -0.820 56.813 58.100 -0.778 0.000 1.134 197 Y CB 1.609 39.175 38.460 -1.490 0.000 1.166 197 Y HN 0.504 nan 8.280 nan 0.000 0.464 198 Q N 2.789 122.143 119.800 -0.743 0.000 2.377 198 Q HA 0.502 4.895 4.340 0.088 0.000 0.271 198 Q C -0.626 174.905 176.000 -0.781 0.000 1.077 198 Q CA -1.151 54.324 55.803 -0.547 0.000 0.820 198 Q CB 1.808 30.321 28.738 -0.375 0.000 1.347 198 Q HN 0.675 nan 8.270 nan 0.000 0.444 199 S N 0.373 115.758 115.700 -0.524 0.000 2.576 199 S HA 0.141 4.664 4.470 0.088 0.000 0.276 199 S C 0.384 174.624 174.600 -0.598 0.000 1.339 199 S CA -0.433 57.449 58.200 -0.530 0.000 1.039 199 S CB 0.386 63.410 63.200 -0.293 0.000 0.902 199 S HN 0.616 nan 8.310 nan 0.000 0.516 200 H N 2.113 120.867 119.070 -0.527 0.000 2.456 200 H HA -0.040 4.568 4.556 0.087 0.000 0.296 200 H C 2.364 177.204 175.328 -0.813 0.000 1.079 200 H CA 1.592 57.190 56.048 -0.750 0.000 1.322 200 H CB -0.905 28.429 29.762 -0.713 0.000 1.388 200 H HN 0.827 nan 8.280 nan 0.000 0.538 201 A N 1.353 123.917 122.820 -0.427 0.000 1.877 201 A HA -0.180 4.193 4.320 0.088 0.000 0.216 201 A C 2.151 179.502 177.584 -0.388 0.000 1.186 201 A CA 1.808 53.617 52.037 -0.381 0.000 0.620 201 A CB -0.276 18.580 19.000 -0.241 0.000 0.822 201 A HN 0.288 nan 8.150 nan 0.000 0.443 202 D N -0.320 119.876 120.400 -0.341 0.000 2.087 202 D HA -0.121 4.572 4.640 0.088 0.000 0.192 202 D C 2.049 178.152 176.300 -0.328 0.000 0.993 202 D CA 2.088 55.915 54.000 -0.288 0.000 0.828 202 D CB -1.031 39.617 40.800 -0.253 0.000 0.968 202 D HN 0.394 nan 8.370 nan 0.000 0.448 203 T N 1.142 115.463 114.554 -0.387 0.000 2.721 203 T HA -0.189 4.214 4.350 0.088 0.000 0.268 203 T C 1.924 176.336 174.700 -0.480 0.000 1.038 203 T CA 1.653 63.534 62.100 -0.366 0.000 1.145 203 T CB -0.283 68.377 68.868 -0.347 0.000 0.858 203 T HN 0.244 nan 8.240 nan 0.000 0.459 204 A N 1.123 123.484 122.820 -0.765 0.000 2.066 204 A HA 0.148 4.521 4.320 0.088 0.000 0.218 204 A C 1.645 179.007 177.584 -0.370 0.000 1.157 204 A CA 1.180 52.729 52.037 -0.814 0.000 0.670 204 A CB -0.382 18.009 19.000 -1.015 0.000 0.804 204 A HN 0.623 nan 8.150 nan 0.000 0.453 214 R N 0.426 120.786 120.500 -0.235 0.000 2.240 214 R HA 0.312 4.705 4.340 0.088 0.000 0.203 214 R C -0.133 175.604 176.300 -0.939 0.000 1.011 214 R CA 0.899 56.672 56.100 -0.544 0.000 1.007 214 R CB -0.255 29.745 30.300 -0.499 0.000 0.911 214 R HN 0.498 nan 8.270 nan 0.000 0.468 215 F N -1.457 118.449 119.950 -0.073 0.000 2.693 215 F HA 0.438 5.018 4.527 0.088 0.000 0.309 215 F C -0.308 175.578 175.800 0.142 0.000 1.129 215 F CA -1.470 56.533 58.000 0.005 0.000 0.948 215 F CB 1.613 40.598 39.000 -0.024 0.000 1.315 215 F HN -0.291 nan 8.300 nan 0.000 0.447 216 V N -0.974 119.245 119.914 0.509 0.000 3.159 216 V HA 1.008 5.181 4.120 0.088 0.000 0.308 216 V C -1.478 174.846 176.094 0.384 0.000 1.190 216 V CA -0.912 61.669 62.300 0.468 0.000 1.037 216 V CB 1.582 33.545 31.823 0.235 0.000 1.060 216 V HN 0.731 nan 8.190 nan 0.000 0.437 217 V N 0.000 120.048 119.914 0.223 0.000 2.409 217 V HA 0.000 4.173 4.120 0.088 0.000 0.244 217 V CA 0.000 62.313 62.300 0.022 0.000 1.235 217 V CB 0.000 31.690 31.823 -0.222 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556