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 1fe8_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIAMTQTTSS LSASLGQKVT IScRASQDIG NYLNWYQQKP DGTVRLLIYY DATA SEQUENCE TSRLHSGVPS RFSGSGSGTD YSLTISNLES EDIATYFcQN GGTNPWTFGG DATA SEQUENCE GTKLEVKRAD AAPTTSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.313 176.300 0.021 0.000 2.045 1 D CA 0.000 54.009 54.000 0.015 0.000 0.868 1 D CB 0.000 40.812 40.800 0.020 0.000 0.688 2 I N 1.407 121.991 120.570 0.023 0.000 2.452 2 I HA 0.411 4.581 4.170 -0.000 0.000 0.287 2 I C 0.695 176.829 176.117 0.028 0.000 1.079 2 I CA -0.189 61.126 61.300 0.025 0.000 1.387 2 I CB 0.754 38.768 38.000 0.023 0.000 1.404 2 I HN 0.399 nan 8.210 nan 0.000 0.522 3 A N 8.730 131.569 122.820 0.032 0.000 2.328 3 A HA 0.670 4.990 4.320 -0.000 0.000 0.284 3 A C -0.171 177.436 177.584 0.038 0.000 1.160 3 A CA -0.511 51.550 52.037 0.039 0.000 0.818 3 A CB 0.422 19.447 19.000 0.041 0.000 1.087 3 A HN 0.600 nan 8.150 nan 0.000 0.504 4 M N 2.380 122.006 119.600 0.043 0.000 2.227 4 M HA 0.380 4.860 4.480 -0.000 0.000 0.335 4 M C -0.471 175.868 176.300 0.065 0.000 1.053 4 M CA -0.050 55.270 55.300 0.034 0.000 0.973 4 M CB 0.949 33.548 32.600 -0.002 0.000 1.623 4 M HN 0.587 nan 8.290 nan 0.000 0.434 5 T N 3.481 118.077 114.554 0.071 0.000 2.792 5 T HA 0.482 4.832 4.350 -0.000 0.000 0.280 5 T C -0.187 174.575 174.700 0.103 0.000 0.990 5 T CA -0.582 61.568 62.100 0.084 0.000 0.960 5 T CB 1.332 70.243 68.868 0.072 0.000 0.939 5 T HN 0.481 nan 8.240 nan 0.000 0.439 6 Q N 1.925 121.794 119.800 0.114 0.000 2.456 6 Q HA 0.224 4.564 4.340 -0.000 0.000 0.252 6 Q C 1.320 177.381 176.000 0.102 0.000 1.042 6 Q CA -0.454 55.430 55.803 0.134 0.000 0.766 6 Q CB 1.125 29.959 28.738 0.160 0.000 1.196 6 Q HN 0.940 nan 8.270 nan 0.000 0.504 7 T N -2.039 112.569 114.554 0.090 0.000 2.778 7 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 7 T C 1.156 175.890 174.700 0.056 0.000 1.050 7 T CA 1.530 63.669 62.100 0.066 0.000 1.137 7 T CB -0.355 68.548 68.868 0.058 0.000 0.860 7 T HN 0.556 nan 8.240 nan 0.000 0.468 8 T N 0.366 114.957 114.554 0.062 0.000 2.801 8 T HA 0.570 4.920 4.350 -0.000 0.000 0.306 8 T C 1.103 175.833 174.700 0.049 0.000 1.020 8 T CA -0.226 61.903 62.100 0.048 0.000 0.948 8 T CB 1.580 70.474 68.868 0.043 0.000 0.962 8 T HN 0.259 nan 8.240 nan 0.000 0.465 9 S N 2.372 118.094 115.700 0.037 0.000 2.515 9 S HA 0.144 4.614 4.470 -0.000 0.000 0.231 9 S C 0.848 175.461 174.600 0.022 0.000 0.987 9 S CA 0.120 58.337 58.200 0.027 0.000 0.936 9 S CB -0.548 62.665 63.200 0.022 0.000 0.766 9 S HN 1.325 nan 8.310 nan 0.000 0.528 10 S N -0.206 115.511 115.700 0.029 0.000 2.537 10 S HA 0.705 5.175 4.470 -0.000 0.000 0.271 10 S C -1.369 173.256 174.600 0.042 0.000 1.148 10 S CA -1.093 57.130 58.200 0.038 0.000 0.868 10 S CB 1.068 64.287 63.200 0.032 0.000 1.115 10 S HN 0.278 nan 8.310 nan 0.000 0.461 11 L N 1.761 123.017 121.223 0.054 0.000 2.401 11 L HA 0.736 5.076 4.340 -0.000 0.000 0.266 11 L C -0.352 176.557 176.870 0.066 0.000 0.991 11 L CA -0.772 54.096 54.840 0.047 0.000 0.818 11 L CB 2.367 44.445 42.059 0.030 0.000 1.321 11 L HN 0.803 nan 8.230 nan 0.000 0.413 12 S N 1.400 117.139 115.700 0.066 0.000 2.456 12 S HA 0.889 5.358 4.470 -0.000 0.000 0.316 12 S C -0.599 174.039 174.600 0.064 0.000 1.089 12 S CA -0.191 58.065 58.200 0.093 0.000 1.101 12 S CB 1.191 64.463 63.200 0.120 0.000 0.995 12 S HN 0.739 nan 8.310 nan 0.000 0.468 13 A N 3.558 126.412 122.820 0.056 0.000 2.567 13 A HA 0.874 5.194 4.320 -0.000 0.000 0.289 13 A C -0.730 176.863 177.584 0.014 0.000 1.177 13 A CA -0.735 51.316 52.037 0.023 0.000 0.694 13 A CB 1.363 20.363 19.000 -0.001 0.000 1.292 13 A HN 0.675 nan 8.150 nan 0.000 0.425 14 S N -0.187 115.509 115.700 -0.007 0.000 2.593 14 S HA 0.594 5.064 4.470 -0.000 0.000 0.297 14 S C -0.270 174.314 174.600 -0.027 0.000 1.112 14 S CA -0.534 57.655 58.200 -0.018 0.000 1.043 14 S CB 0.961 64.148 63.200 -0.023 0.000 1.054 14 S HN 0.534 nan 8.310 nan 0.000 0.516 15 L N 2.241 123.447 121.223 -0.029 0.000 2.499 15 L HA 0.317 4.657 4.340 -0.000 0.000 0.273 15 L C 1.523 178.370 176.870 -0.039 0.000 1.195 15 L CA 0.713 55.534 54.840 -0.033 0.000 0.882 15 L CB -0.258 41.784 42.059 -0.029 0.000 1.133 15 L HN 1.106 nan 8.230 nan 0.000 0.483 16 G N 1.671 110.441 108.800 -0.051 0.000 2.232 16 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.226 16 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.226 16 G C 0.310 175.173 174.900 -0.062 0.000 0.996 16 G CA -0.371 44.696 45.100 -0.055 0.000 0.626 16 G HN 0.575 nan 8.290 nan 0.000 0.509 17 Q N 0.515 120.280 119.800 -0.060 0.000 2.417 17 Q HA 0.432 4.772 4.340 -0.000 0.000 0.241 17 Q C 0.326 176.274 176.000 -0.087 0.000 1.008 17 Q CA -0.033 55.733 55.803 -0.062 0.000 0.901 17 Q CB 0.850 29.559 28.738 -0.049 0.000 1.259 17 Q HN 0.338 nan 8.270 nan 0.000 0.489 18 K N 1.257 121.605 120.400 -0.086 0.000 2.234 18 K HA 0.341 4.660 4.320 -0.000 0.000 0.282 18 K C -1.370 175.162 176.600 -0.112 0.000 1.039 18 K CA -0.271 55.950 56.287 -0.110 0.000 0.928 18 K CB 0.728 33.171 32.500 -0.095 0.000 1.039 18 K HN 0.321 nan 8.250 nan 0.000 0.470 19 V N 3.260 123.084 119.914 -0.149 0.000 2.604 19 V HA 0.355 4.475 4.120 -0.000 0.000 0.305 19 V C -0.523 175.464 176.094 -0.179 0.000 1.043 19 V CA -0.745 61.467 62.300 -0.146 0.000 0.888 19 V CB 2.111 33.840 31.823 -0.157 0.000 0.995 19 V HN 0.874 nan 8.190 nan 0.000 0.429 20 T N 5.551 120.019 114.554 -0.143 0.000 2.841 20 T HA 0.703 5.053 4.350 -0.000 0.000 0.283 20 T C -0.602 174.019 174.700 -0.132 0.000 1.000 20 T CA -0.249 61.758 62.100 -0.155 0.000 0.977 20 T CB 1.355 70.160 68.868 -0.105 0.000 0.979 20 T HN 0.406 nan 8.240 nan 0.000 0.446 21 I N 2.949 123.411 120.570 -0.180 0.000 2.447 21 I HA 0.392 4.562 4.170 -0.000 0.000 0.287 21 I C 0.438 176.575 176.117 0.033 0.000 1.023 21 I CA -0.717 60.532 61.300 -0.085 0.000 1.083 21 I CB 1.901 39.814 38.000 -0.146 0.000 1.245 21 I HN 0.673 nan 8.210 nan 0.000 0.434 22 S N 4.933 120.729 115.700 0.161 0.000 2.690 22 S HA 0.748 5.218 4.470 -0.000 0.000 0.291 22 S C -0.597 174.234 174.600 0.384 0.000 1.138 22 S CA -0.632 57.727 58.200 0.265 0.000 1.013 22 S CB 2.222 65.512 63.200 0.150 0.000 1.053 22 S HN 0.793 nan 8.310 nan 0.000 0.539 23 c N 1.461 120.286 118.600 0.375 0.000 3.006 23 c HA 0.771 5.341 4.570 -0.000 0.000 0.359 23 c C -1.053 173.184 174.090 0.246 0.000 1.103 23 c CA -0.452 56.035 56.329 0.263 0.000 1.286 23 c CB 1.069 43.655 42.510 0.126 0.000 1.694 23 c HN 1.190 nan 8.230 nan 0.000 0.511 24 R N 3.691 124.292 120.500 0.168 0.000 2.628 24 R HA 0.775 5.115 4.340 -0.000 0.000 0.288 24 R C -0.590 175.787 176.300 0.128 0.000 0.980 24 R CA -0.125 56.070 56.100 0.158 0.000 0.891 24 R CB 1.947 32.306 30.300 0.099 0.000 1.188 24 R HN 1.051 nan 8.270 nan 0.000 0.450 25 A N 1.557 124.468 122.820 0.152 0.000 2.303 25 A HA 0.292 4.612 4.320 -0.000 0.000 0.317 25 A C 0.901 178.529 177.584 0.074 0.000 1.149 25 A CA -0.321 51.777 52.037 0.102 0.000 0.822 25 A CB 1.182 20.261 19.000 0.132 0.000 1.131 25 A HN 0.940 nan 8.150 nan 0.000 0.493 26 S N 0.604 116.336 115.700 0.053 0.000 2.453 26 S HA -0.020 4.449 4.470 -0.000 0.000 0.231 26 S C 0.645 175.270 174.600 0.041 0.000 1.005 26 S CA 1.070 59.296 58.200 0.043 0.000 0.949 26 S CB -0.452 62.770 63.200 0.036 0.000 0.774 26 S HN 0.926 nan 8.310 nan 0.000 0.510 27 Q N -0.394 119.434 119.800 0.047 0.000 2.501 27 Q HA 0.454 4.794 4.340 -0.000 0.000 0.288 27 Q C -1.915 174.121 176.000 0.060 0.000 1.051 27 Q CA -1.056 54.774 55.803 0.045 0.000 0.788 27 Q CB 0.695 29.455 28.738 0.037 0.000 1.469 27 Q HN -0.028 nan 8.270 nan 0.000 0.416 28 D N 1.570 122.004 120.400 0.056 0.000 2.450 28 D HA 0.099 4.739 4.640 -0.000 0.000 0.247 28 D C 0.473 176.826 176.300 0.088 0.000 1.162 28 D CA 0.136 54.179 54.000 0.071 0.000 0.879 28 D CB 0.693 41.524 40.800 0.052 0.000 1.163 28 D HN 0.629 nan 8.370 nan 0.000 0.472 29 I N 0.829 121.472 120.570 0.122 0.000 4.025 29 I HA 0.387 4.557 4.170 -0.000 0.000 0.336 29 I C 1.056 177.274 176.117 0.168 0.000 1.390 29 I CA -0.326 61.044 61.300 0.118 0.000 1.099 29 I CB 0.184 38.224 38.000 0.067 0.000 1.049 29 I HN 0.481 nan 8.210 nan 0.000 0.394 30 G N 2.968 111.859 108.800 0.152 0.000 2.539 30 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.256 30 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.256 30 G C 0.173 175.085 174.900 0.020 0.000 1.233 30 G CA 0.461 45.629 45.100 0.113 0.000 0.936 30 G HN 0.394 nan 8.290 nan 0.000 0.571 31 N N 0.024 118.570 118.700 -0.255 0.000 2.336 31 N HA 0.096 4.836 4.740 -0.000 0.000 0.189 31 N C 0.390 175.471 175.510 -0.714 0.000 1.113 31 N CA 0.429 53.104 53.050 -0.625 0.000 0.858 31 N CB 0.065 37.774 38.487 -1.296 0.000 0.970 31 N HN 0.496 nan 8.380 nan 0.000 0.471 32 Y N 1.436 121.619 120.300 -0.195 0.000 2.623 32 Y HA 0.203 4.753 4.550 -0.000 0.000 0.341 32 Y C 0.358 176.099 175.900 -0.265 0.000 1.292 32 Y CA -0.148 57.879 58.100 -0.122 0.000 1.840 32 Y CB 0.039 38.484 38.460 -0.024 0.000 1.865 32 Y HN -0.077 nan 8.280 nan 0.000 0.440 33 L N 3.398 124.448 121.223 -0.288 0.000 2.381 33 L HA 0.545 4.885 4.340 -0.000 0.000 0.274 33 L C -1.516 175.112 176.870 -0.403 0.000 0.988 33 L CA -0.401 54.123 54.840 -0.527 0.000 0.824 33 L CB 1.441 42.847 42.059 -1.088 0.000 1.263 33 L HN 0.432 nan 8.230 nan 0.000 0.410 34 N N 3.872 122.308 118.700 -0.439 0.000 2.335 34 N HA 0.483 5.223 4.740 -0.000 0.000 0.304 34 N C -1.599 173.592 175.510 -0.532 0.000 1.135 34 N CA -0.226 52.599 53.050 -0.375 0.000 0.817 34 N CB 1.721 39.995 38.487 -0.356 0.000 1.294 34 N HN 0.502 nan 8.380 nan 0.000 0.497 35 W N 0.761 121.832 121.300 -0.381 0.000 2.656 35 W HA 0.463 5.122 4.660 -0.000 0.000 0.327 35 W C -0.699 175.577 176.519 -0.405 0.000 1.041 35 W CA -0.507 56.709 57.345 -0.215 0.000 1.229 35 W CB 0.934 30.368 29.460 -0.044 0.000 1.397 35 W HN 0.382 nan 8.180 nan 0.000 0.479 36 Y N 0.945 121.516 120.300 0.452 0.000 2.562 36 Y HA 0.447 4.997 4.550 -0.000 0.000 0.343 36 Y C -0.070 176.007 175.900 0.296 0.000 1.025 36 Y CA -1.385 56.903 58.100 0.313 0.000 1.082 36 Y CB 2.009 40.630 38.460 0.270 0.000 1.264 36 Y HN 0.276 nan 8.280 nan 0.000 0.478 37 Q N 2.198 122.152 119.800 0.258 0.000 2.340 37 Q HA 0.339 4.679 4.340 -0.000 0.000 0.268 37 Q C -1.644 174.358 176.000 0.004 0.000 1.031 37 Q CA -0.890 54.861 55.803 -0.086 0.000 0.804 37 Q CB 2.027 30.659 28.738 -0.178 0.000 1.286 37 Q HN 0.819 nan 8.270 nan 0.000 0.448 38 Q N 4.140 123.919 119.800 -0.035 0.000 2.339 38 Q HA 0.336 4.676 4.340 -0.000 0.000 0.268 38 Q C -1.118 174.862 176.000 -0.033 0.000 1.027 38 Q CA -0.558 55.274 55.803 0.048 0.000 0.759 38 Q CB 1.273 30.143 28.738 0.221 0.000 1.244 38 Q HN 0.484 nan 8.270 nan 0.000 0.464 39 K N 3.896 124.285 120.400 -0.019 0.000 2.168 39 K HA 0.143 4.462 4.320 -0.000 0.000 0.258 39 K C -1.879 174.725 176.600 0.008 0.000 1.010 39 K CA -1.641 54.639 56.287 -0.013 0.000 0.929 39 K CB 0.592 33.096 32.500 0.006 0.000 0.998 39 K HN 0.431 nan 8.250 nan 0.000 0.479 40 P HA -0.230 nan 4.420 nan 0.000 0.218 40 P C 0.395 177.709 177.300 0.023 0.000 1.150 40 P CA 1.549 64.663 63.100 0.023 0.000 0.841 40 P CB 0.051 31.764 31.700 0.022 0.000 0.784 41 D N -2.276 118.134 120.400 0.018 0.000 2.336 41 D HA 0.074 4.714 4.640 -0.000 0.000 0.229 41 D C 1.429 177.737 176.300 0.013 0.000 1.061 41 D CA 0.661 54.670 54.000 0.015 0.000 0.875 41 D CB -0.898 39.909 40.800 0.012 0.000 0.904 41 D HN 0.268 nan 8.370 nan 0.000 0.525 42 G N -0.590 108.219 108.800 0.016 0.000 2.213 42 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.236 42 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.236 42 G C 0.454 175.356 174.900 0.003 0.000 0.991 42 G CA 0.185 45.291 45.100 0.009 0.000 0.629 42 G HN 0.449 nan 8.290 nan 0.000 0.517 43 T N 1.596 116.154 114.554 0.008 0.000 2.867 43 T HA 0.449 4.799 4.350 -0.000 0.000 0.297 43 T C 0.397 175.107 174.700 0.016 0.000 0.989 43 T CA 0.356 62.462 62.100 0.009 0.000 1.159 43 T CB 2.037 70.915 68.868 0.016 0.000 0.928 43 T HN 0.525 nan 8.240 nan 0.000 0.538 44 V N 5.418 125.340 119.914 0.014 0.000 2.581 44 V HA 0.707 4.827 4.120 -0.000 0.000 0.303 44 V C 0.190 176.330 176.094 0.075 0.000 1.041 44 V CA -0.934 61.388 62.300 0.036 0.000 0.907 44 V CB 1.657 33.466 31.823 -0.023 0.000 0.994 44 V HN 0.927 nan 8.190 nan 0.000 0.442 45 R N 3.523 124.102 120.500 0.132 0.000 2.740 45 R HA 0.741 5.081 4.340 -0.000 0.000 0.273 45 R C -1.717 174.722 176.300 0.231 0.000 0.998 45 R CA -0.940 55.250 56.100 0.151 0.000 0.900 45 R CB 1.801 32.157 30.300 0.094 0.000 1.223 45 R HN 0.538 nan 8.270 nan 0.000 0.466 46 L N 3.184 124.514 121.223 0.178 0.000 2.331 46 L HA 0.276 4.616 4.340 -0.000 0.000 0.278 46 L C -0.317 176.536 176.870 -0.030 0.000 1.106 46 L CA 0.037 54.874 54.840 -0.006 0.000 0.824 46 L CB 0.918 42.849 42.059 -0.214 0.000 1.142 46 L HN 0.909 nan 8.230 nan 0.000 0.443 47 L N 4.670 125.836 121.223 -0.096 0.000 2.453 47 L HA 0.328 4.668 4.340 -0.000 0.000 0.190 47 L C -0.073 176.811 176.870 0.022 0.000 1.093 47 L CA 0.007 54.802 54.840 -0.075 0.000 0.834 47 L CB 0.084 42.046 42.059 -0.161 0.000 1.090 47 L HN 0.438 nan 8.230 nan 0.000 0.489 48 I N -0.111 120.482 120.570 0.038 0.000 2.545 48 I HA 0.296 4.465 4.170 -0.000 0.000 0.292 48 I C -1.011 175.148 176.117 0.071 0.000 1.040 48 I CA -0.668 60.680 61.300 0.080 0.000 1.068 48 I CB 1.599 39.702 38.000 0.172 0.000 1.251 48 I HN 0.055 nan 8.210 nan 0.000 0.424 49 Y N 3.407 123.711 120.300 0.006 0.000 2.570 49 Y HA 0.560 5.110 4.550 -0.000 0.000 0.345 49 Y C -0.045 175.914 175.900 0.099 0.000 1.014 49 Y CA -1.691 56.399 58.100 -0.017 0.000 1.063 49 Y CB 0.675 39.117 38.460 -0.029 0.000 1.272 49 Y HN 0.513 nan 8.280 nan 0.000 0.477 50 Y N 2.215 122.518 120.300 0.006 0.000 3.168 50 Y HA -0.345 4.205 4.550 -0.001 0.000 0.207 50 Y C 0.998 176.817 175.900 -0.136 0.000 1.280 50 Y CA 1.481 59.512 58.100 -0.115 0.000 1.235 50 Y CB -1.708 36.691 38.460 -0.100 0.000 1.370 50 Y HN 1.099 nan 8.280 nan 0.000 0.537 51 T N -2.842 111.628 114.554 -0.141 0.000 12.481 51 T HA -0.362 3.988 4.350 -0.000 0.000 0.418 51 T C 0.892 175.628 174.700 0.059 0.000 1.450 51 T CA 2.849 64.939 62.100 -0.017 0.000 2.393 51 T CB -1.616 67.224 68.868 -0.047 0.000 2.837 51 T HN 1.264 nan 8.240 nan 0.000 0.792 52 S N 0.720 116.401 115.700 -0.031 0.000 2.847 52 S HA 0.394 4.864 4.470 -0.000 0.000 0.254 52 S C 0.087 174.628 174.600 -0.099 0.000 1.039 52 S CA -0.688 57.495 58.200 -0.028 0.000 1.113 52 S CB 0.583 63.773 63.200 -0.017 0.000 1.092 52 S HN 0.586 nan 8.310 nan 0.000 0.620 53 R N 1.334 121.684 120.500 -0.251 0.000 2.254 53 R HA 0.473 4.813 4.340 -0.000 0.000 0.318 53 R C -0.697 175.388 176.300 -0.358 0.000 1.031 53 R CA -0.476 55.376 56.100 -0.415 0.000 0.905 53 R CB 1.030 30.828 30.300 -0.835 0.000 1.050 53 R HN 0.307 nan 8.270 nan 0.000 0.456 54 L N 3.465 124.624 121.223 -0.106 0.000 2.367 54 L HA 0.127 4.467 4.340 -0.000 0.000 0.275 54 L C 0.954 177.961 176.870 0.227 0.000 1.129 54 L CA -0.094 54.778 54.840 0.054 0.000 0.839 54 L CB 0.426 42.526 42.059 0.068 0.000 1.133 54 L HN 0.530 nan 8.230 nan 0.000 0.453 55 H N 2.579 121.764 119.070 0.192 0.000 2.690 55 H HA 0.072 4.627 4.556 -0.000 0.000 0.365 55 H C 0.108 175.514 175.328 0.129 0.000 1.142 55 H CA -0.665 55.528 56.048 0.241 0.000 1.417 55 H CB 1.189 31.044 29.762 0.155 0.000 1.446 55 H HN 0.719 nan 8.280 nan 0.000 0.599 56 S N 2.140 117.667 115.700 -0.289 0.000 2.552 56 S HA 0.188 4.658 4.470 -0.000 0.000 0.289 56 S C 1.281 175.771 174.600 -0.183 0.000 1.304 56 S CA 0.085 58.159 58.200 -0.210 0.000 1.063 56 S CB 0.897 63.957 63.200 -0.234 0.000 0.848 56 S HN 1.011 nan 8.310 nan 0.000 0.499 57 G N 1.182 109.946 108.800 -0.061 0.000 2.268 57 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.240 57 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.240 57 G C 0.081 174.998 174.900 0.028 0.000 1.010 57 G CA -0.124 44.965 45.100 -0.018 0.000 0.618 57 G HN 1.205 nan 8.290 nan 0.000 0.516 58 V N 3.199 123.137 119.914 0.041 0.000 2.572 58 V HA 0.382 4.502 4.120 -0.000 0.000 0.291 58 V C -1.088 175.088 176.094 0.135 0.000 1.039 58 V CA -0.904 61.436 62.300 0.066 0.000 1.055 58 V CB 0.966 32.813 31.823 0.040 0.000 0.969 58 V HN 0.206 nan 8.190 nan 0.000 0.482 59 P HA 0.021 nan 4.420 nan 0.000 0.266 59 P C 0.846 178.291 177.300 0.242 0.000 1.193 59 P CA 0.164 63.407 63.100 0.238 0.000 0.770 59 P CB 0.463 32.349 31.700 0.311 0.000 0.836 60 S N 2.829 118.601 115.700 0.120 0.000 2.515 60 S HA -0.153 4.316 4.470 -0.000 0.000 0.231 60 S C 1.435 176.055 174.600 0.033 0.000 0.987 60 S CA 0.361 58.608 58.200 0.077 0.000 0.936 60 S CB -0.649 62.572 63.200 0.035 0.000 0.766 60 S HN 0.547 nan 8.310 nan 0.000 0.528 61 R N -0.233 120.251 120.500 -0.026 0.000 2.285 61 R HA 0.160 4.499 4.340 -0.000 0.000 0.213 61 R C -0.405 175.720 176.300 -0.292 0.000 1.068 61 R CA 0.277 56.266 56.100 -0.184 0.000 1.004 61 R CB -0.576 29.554 30.300 -0.284 0.000 0.873 61 R HN 0.408 nan 8.270 nan 0.000 0.467 62 F N 1.664 121.580 119.950 -0.056 0.000 2.385 62 F HA 0.343 4.869 4.527 -0.000 0.000 0.336 62 F C 0.619 176.363 175.800 -0.092 0.000 1.100 62 F CA -0.221 57.725 58.000 -0.090 0.000 1.116 62 F CB 1.695 40.663 39.000 -0.052 0.000 1.166 62 F HN 0.102 nan 8.300 nan 0.000 0.511 63 S N 1.071 116.793 115.700 0.038 0.000 2.588 63 S HA 0.927 5.396 4.470 -0.000 0.000 0.269 63 S C -0.884 173.668 174.600 -0.081 0.000 1.157 63 S CA -0.680 57.511 58.200 -0.016 0.000 0.824 63 S CB 1.730 64.905 63.200 -0.040 0.000 1.126 63 S HN 1.035 nan 8.310 nan 0.000 0.464 64 G N 0.041 108.810 108.800 -0.050 0.000 2.696 64 G HA2 0.784 4.744 3.960 -0.000 0.000 0.295 64 G HA3 0.784 4.744 3.960 -0.000 0.000 0.295 64 G C -0.800 174.120 174.900 0.033 0.000 1.398 64 G CA -0.194 44.885 45.100 -0.036 0.000 0.920 64 G HN 1.757 nan 8.290 nan 0.000 0.492 65 S N -1.070 114.684 115.700 0.089 0.000 2.727 65 S HA 0.978 5.448 4.470 -0.000 0.000 0.278 65 S C -0.186 174.482 174.600 0.114 0.000 1.186 65 S CA -0.145 58.097 58.200 0.069 0.000 0.836 65 S CB 1.654 64.858 63.200 0.006 0.000 1.186 65 S HN 2.510 nan 8.310 nan 0.000 0.499 66 G N -0.294 108.498 108.800 -0.013 0.000 2.328 66 G HA2 0.562 4.522 3.960 -0.000 0.000 0.299 66 G HA3 0.562 4.522 3.960 -0.000 0.000 0.299 66 G C -1.080 173.672 174.900 -0.247 0.000 1.435 66 G CA 0.040 45.028 45.100 -0.187 0.000 0.865 66 G HN 2.067 nan 8.290 nan 0.000 0.601 67 S N -0.882 114.614 115.700 -0.340 0.000 2.547 67 S HA 0.921 5.391 4.470 -0.000 0.000 0.270 67 S C 0.810 175.253 174.600 -0.263 0.000 1.150 67 S CA 0.597 58.654 58.200 -0.238 0.000 0.850 67 S CB 1.403 64.521 63.200 -0.136 0.000 1.118 67 S HN 2.953 nan 8.310 nan 0.000 0.461 68 G N 2.086 110.779 108.800 -0.179 0.000 2.561 68 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.289 68 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.289 68 G C 0.723 175.528 174.900 -0.159 0.000 1.169 68 G CA 1.370 46.393 45.100 -0.128 0.000 0.980 68 G HN 2.307 nan 8.290 nan 0.000 0.550 69 T N -1.551 112.928 114.554 -0.124 0.000 3.134 69 T HA 0.453 4.803 4.350 -0.000 0.000 0.260 69 T C -0.000 174.639 174.700 -0.101 0.000 1.027 69 T CA 0.822 62.894 62.100 -0.046 0.000 0.913 69 T CB 0.313 69.201 68.868 0.033 0.000 1.046 69 T HN 0.515 nan 8.240 nan 0.000 0.553 70 D N 0.993 121.199 120.400 -0.322 0.000 2.185 70 D HA 0.499 5.138 4.640 -0.000 0.000 0.247 70 D C -1.062 174.888 176.300 -0.584 0.000 1.027 70 D CA -0.212 53.639 54.000 -0.248 0.000 0.861 70 D CB 1.583 42.309 40.800 -0.123 0.000 1.202 70 D HN 0.269 nan 8.370 nan 0.000 0.453 71 Y N -0.424 119.938 120.300 0.103 0.000 2.615 71 Y HA 0.407 4.957 4.550 -0.000 0.000 0.341 71 Y C 0.019 176.099 175.900 0.300 0.000 1.089 71 Y CA -0.845 57.370 58.100 0.192 0.000 1.049 71 Y CB 2.161 40.750 38.460 0.215 0.000 1.296 71 Y HN 0.305 nan 8.280 nan 0.000 0.470 72 S N 1.143 117.118 115.700 0.457 0.000 2.533 72 S HA 0.699 5.169 4.470 -0.000 0.000 0.271 72 S C -2.161 172.352 174.600 -0.146 0.000 1.143 72 S CA -0.748 57.569 58.200 0.196 0.000 0.891 72 S CB 1.850 65.080 63.200 0.049 0.000 1.105 72 S HN 0.690 nan 8.310 nan 0.000 0.468 73 L N 1.959 122.775 121.223 -0.678 0.000 2.322 73 L HA 0.828 5.167 4.340 -0.000 0.000 0.281 73 L C -0.752 175.812 176.870 -0.509 0.000 1.014 73 L CA 0.351 54.615 54.840 -0.959 0.000 0.815 73 L CB 1.861 42.848 42.059 -1.786 0.000 1.247 73 L HN 0.923 nan 8.230 nan 0.000 0.421 74 T N 6.241 120.591 114.554 -0.340 0.000 2.841 74 T HA 0.599 4.949 4.350 -0.000 0.000 0.283 74 T C -0.380 174.157 174.700 -0.273 0.000 1.000 74 T CA -0.166 61.777 62.100 -0.261 0.000 0.977 74 T CB 1.093 69.853 68.868 -0.180 0.000 0.979 74 T HN 0.434 nan 8.240 nan 0.000 0.446 75 I N 2.958 123.331 120.570 -0.329 0.000 2.354 75 I HA 0.185 4.355 4.170 -0.000 0.000 0.286 75 I C 1.634 177.562 176.117 -0.315 0.000 1.007 75 I CA -0.555 60.469 61.300 -0.459 0.000 1.167 75 I CB 1.714 39.387 38.000 -0.545 0.000 1.320 75 I HN 0.784 nan 8.210 nan 0.000 0.458 76 S N 4.298 119.834 115.700 -0.274 0.000 2.382 76 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 76 S C 0.721 175.224 174.600 -0.162 0.000 1.027 76 S CA 0.831 58.921 58.200 -0.184 0.000 0.991 76 S CB -0.128 62.984 63.200 -0.147 0.000 0.823 76 S HN 0.707 nan 8.310 nan 0.000 0.469 77 N N 1.118 119.704 118.700 -0.189 0.000 2.594 77 N HA 0.295 5.034 4.740 -0.000 0.000 0.280 77 N C -1.859 173.554 175.510 -0.162 0.000 1.156 77 N CA -0.463 52.501 53.050 -0.143 0.000 0.831 77 N CB 1.686 40.107 38.487 -0.110 0.000 1.379 77 N HN 0.194 nan 8.380 nan 0.000 0.536 78 L N 1.851 122.989 121.223 -0.141 0.000 2.615 78 L HA 0.051 4.390 4.340 -0.000 0.000 0.271 78 L C 0.670 177.495 176.870 -0.075 0.000 1.183 78 L CA 0.970 55.738 54.840 -0.121 0.000 0.933 78 L CB 0.075 42.083 42.059 -0.084 0.000 1.199 78 L HN 0.382 nan 8.230 nan 0.000 0.487 79 E N 2.270 122.433 120.200 -0.062 0.000 2.222 79 E HA 0.121 4.471 4.350 -0.000 0.000 0.272 79 E C 0.685 177.293 176.600 0.014 0.000 0.982 79 E CA -0.003 56.385 56.400 -0.021 0.000 0.842 79 E CB 2.063 31.757 29.700 -0.010 0.000 1.144 79 E HN 0.696 nan 8.360 nan 0.000 0.397 80 S N 2.029 117.737 115.700 0.013 0.000 2.402 80 S HA -0.213 4.256 4.470 -0.000 0.000 0.233 80 S C 1.483 176.111 174.600 0.045 0.000 1.030 80 S CA 1.933 60.145 58.200 0.020 0.000 1.003 80 S CB 0.015 63.219 63.200 0.007 0.000 0.813 80 S HN 0.568 nan 8.310 nan 0.000 0.477 81 E N -0.033 120.202 120.200 0.059 0.000 2.204 81 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 81 E C 0.660 177.346 176.600 0.143 0.000 0.990 81 E CA 1.264 57.717 56.400 0.088 0.000 0.821 81 E CB -0.028 29.729 29.700 0.094 0.000 0.750 81 E HN 0.559 nan 8.360 nan 0.000 0.477 82 D N 0.360 120.859 120.400 0.166 0.000 2.340 82 D HA -0.023 4.616 4.640 -0.000 0.000 0.220 82 D C 0.207 176.676 176.300 0.281 0.000 1.039 82 D CA 0.099 54.271 54.000 0.287 0.000 0.866 82 D CB 0.183 41.123 40.800 0.234 0.000 0.913 82 D HN 0.161 nan 8.370 nan 0.000 0.523 83 I N 2.006 122.673 120.570 0.161 0.000 2.576 83 I HA 0.225 4.395 4.170 -0.000 0.000 0.288 83 I C 0.802 176.987 176.117 0.113 0.000 1.126 83 I CA -0.088 61.293 61.300 0.136 0.000 1.362 83 I CB -1.082 36.962 38.000 0.073 0.000 1.419 83 I HN -0.122 nan 8.210 nan 0.000 0.533 84 A N 5.318 128.215 122.820 0.129 0.000 2.483 84 A HA 0.745 5.065 4.320 -0.000 0.000 0.306 84 A C -0.546 176.978 177.584 -0.100 0.000 1.137 84 A CA -0.552 51.461 52.037 -0.040 0.000 0.626 84 A CB 0.971 19.855 19.000 -0.193 0.000 1.352 84 A HN 0.388 nan 8.150 nan 0.000 0.508 85 T N 0.878 115.277 114.554 -0.258 0.000 2.797 85 T HA 0.639 4.989 4.350 -0.000 0.000 0.279 85 T C -1.565 172.832 174.700 -0.506 0.000 0.991 85 T CA 0.273 62.209 62.100 -0.272 0.000 0.979 85 T CB 0.364 69.084 68.868 -0.248 0.000 0.943 85 T HN 0.341 nan 8.240 nan 0.000 0.444 86 Y N 1.950 122.162 120.300 -0.148 0.000 2.352 86 Y HA 0.639 5.189 4.550 -0.000 0.000 0.339 86 Y C -0.456 175.440 175.900 -0.007 0.000 0.992 86 Y CA -1.263 56.870 58.100 0.055 0.000 1.100 86 Y CB 1.091 39.642 38.460 0.152 0.000 1.192 86 Y HN 0.542 nan 8.280 nan 0.000 0.458 87 F N 1.981 122.228 119.950 0.494 0.000 2.532 87 F HA 0.597 5.124 4.527 -0.001 0.000 0.321 87 F C 0.047 176.054 175.800 0.345 0.000 1.089 87 F CA -1.195 57.052 58.000 0.411 0.000 0.926 87 F CB 1.188 40.401 39.000 0.355 0.000 1.168 87 F HN 0.560 nan 8.300 nan 0.000 0.459 88 c N 1.338 120.021 118.600 0.139 0.000 2.325 88 c HA 0.824 5.393 4.570 -0.000 0.000 0.370 88 c C -0.593 173.382 174.090 -0.192 0.000 1.217 88 c CA -0.573 55.425 56.329 -0.551 0.000 2.254 88 c CB 1.533 43.355 42.510 -1.146 0.000 2.282 88 c HN 0.869 nan 8.230 nan 0.000 0.564 89 Q N 1.951 121.511 119.800 -0.401 0.000 2.280 89 Q HA 0.239 4.578 4.340 -0.000 0.000 0.259 89 Q C -1.403 174.321 176.000 -0.460 0.000 0.964 89 Q CA -0.060 55.470 55.803 -0.455 0.000 0.844 89 Q CB 1.588 30.038 28.738 -0.479 0.000 1.334 89 Q HN 1.028 nan 8.270 nan 0.000 0.423 90 N N 1.565 120.040 118.700 -0.375 0.000 2.452 90 N HA 0.249 4.989 4.740 -0.000 0.000 0.266 90 N C 0.332 175.677 175.510 -0.275 0.000 1.175 90 N CA 0.794 53.689 53.050 -0.258 0.000 0.945 90 N CB 1.028 39.444 38.487 -0.119 0.000 1.063 90 N HN 0.665 nan 8.380 nan 0.000 0.472 91 G N 1.398 110.035 108.800 -0.273 0.000 3.519 91 G HA2 0.183 4.143 3.960 -0.000 0.000 0.269 91 G HA3 0.183 4.143 3.960 -0.000 0.000 0.269 91 G C 0.975 175.806 174.900 -0.115 0.000 1.028 91 G CA -0.031 44.799 45.100 -0.451 0.000 0.809 91 G HN 0.695 nan 8.290 nan 0.000 0.521 92 G N 0.738 109.536 108.800 -0.003 0.000 2.402 92 G HA2 0.248 4.207 3.960 -0.000 0.000 0.216 92 G HA3 0.248 4.207 3.960 -0.000 0.000 0.216 92 G C 0.875 175.766 174.900 -0.014 0.000 1.162 92 G CA 1.615 46.697 45.100 -0.030 0.000 0.777 92 G HN 0.789 nan 8.290 nan 0.000 0.539 93 T N -2.468 112.146 114.554 0.100 0.000 2.843 93 T HA 0.489 4.839 4.350 -0.000 0.000 0.302 93 T C -1.127 173.635 174.700 0.104 0.000 1.232 93 T CA -1.082 61.066 62.100 0.080 0.000 1.009 93 T CB 2.130 71.014 68.868 0.027 0.000 1.254 93 T HN -0.042 nan 8.240 nan 0.000 0.504 94 N N 2.564 121.236 118.700 -0.047 0.000 2.530 94 N HA 0.464 5.204 4.740 -0.000 0.000 0.277 94 N C -2.205 173.246 175.510 -0.098 0.000 1.168 94 N CA -0.936 51.998 53.050 -0.194 0.000 0.979 94 N CB 0.713 39.023 38.487 -0.295 0.000 1.141 94 N HN 0.634 nan 8.380 nan 0.000 0.459 95 P HA 0.243 nan 4.420 nan 0.000 0.282 95 P C -0.386 176.900 177.300 -0.023 0.000 1.249 95 P CA -0.424 62.587 63.100 -0.148 0.000 0.806 95 P CB 0.752 32.401 31.700 -0.085 0.000 0.984 96 W N 1.789 123.037 121.300 -0.086 0.000 2.181 96 W HA 0.241 4.900 4.660 -0.000 0.000 0.335 96 W C 0.736 177.153 176.519 -0.170 0.000 1.310 96 W CA 0.079 57.327 57.345 -0.161 0.000 1.226 96 W CB -0.131 29.203 29.460 -0.211 0.000 1.155 96 W HN 0.332 nan 8.180 nan 0.000 0.565 97 T N 0.055 114.600 114.554 -0.015 0.000 2.907 97 T HA 0.754 5.103 4.350 -0.000 0.000 0.292 97 T C -1.019 173.547 174.700 -0.222 0.000 1.043 97 T CA -0.774 61.311 62.100 -0.025 0.000 1.003 97 T CB 1.682 70.568 68.868 0.029 0.000 1.084 97 T HN 0.042 nan 8.240 nan 0.000 0.483 98 F N 0.335 120.292 119.950 0.012 0.000 2.507 98 F HA 0.704 5.231 4.527 -0.000 0.000 0.327 98 F C 1.200 177.039 175.800 0.064 0.000 1.068 98 F CA -0.631 57.377 58.000 0.013 0.000 0.965 98 F CB 1.594 40.564 39.000 -0.050 0.000 1.192 98 F HN 0.999 nan 8.300 nan 0.000 0.476 99 G N 0.055 109.031 108.800 0.293 0.000 2.599 99 G HA2 0.378 4.338 3.960 -0.000 0.000 0.264 99 G HA3 0.378 4.338 3.960 -0.000 0.000 0.264 99 G C 0.959 176.072 174.900 0.356 0.000 1.200 99 G CA -0.274 44.968 45.100 0.237 0.000 0.896 99 G HN 0.943 nan 8.290 nan 0.000 0.536 100 G N -1.264 107.688 108.800 0.253 0.000 2.679 100 G HA2 0.462 4.422 3.960 -0.000 0.000 0.212 100 G HA3 0.462 4.422 3.960 -0.000 0.000 0.212 100 G C 1.014 176.058 174.900 0.239 0.000 1.137 100 G CA 0.962 46.213 45.100 0.252 0.000 0.787 100 G HN 1.967 nan 8.290 nan 0.000 0.534 101 G N -1.827 107.059 108.800 0.144 0.000 2.705 101 G HA2 0.121 4.081 3.960 -0.000 0.000 0.686 101 G HA3 0.121 4.081 3.960 -0.000 0.000 0.686 101 G C -0.556 174.255 174.900 -0.149 0.000 1.285 101 G CA -0.343 44.553 45.100 -0.341 0.000 0.800 101 G HN 0.647 nan 8.290 nan 0.000 0.611 102 T N 1.759 116.229 114.554 -0.140 0.000 2.906 102 T HA 0.502 4.852 4.350 -0.000 0.000 0.302 102 T C 0.147 174.864 174.700 0.029 0.000 1.002 102 T CA -0.558 61.548 62.100 0.010 0.000 0.988 102 T CB 1.433 70.366 68.868 0.108 0.000 0.972 102 T HN 0.720 nan 8.240 nan 0.000 0.447 103 K N 4.333 124.742 120.400 0.015 0.000 2.201 103 K HA 0.537 4.857 4.320 -0.000 0.000 0.278 103 K C -0.578 176.082 176.600 0.099 0.000 1.027 103 K CA -0.658 55.657 56.287 0.046 0.000 0.909 103 K CB 0.622 33.136 32.500 0.024 0.000 1.062 103 K HN 0.505 nan 8.250 nan 0.000 0.465 104 L N 3.362 124.670 121.223 0.142 0.000 2.325 104 L HA 0.409 4.749 4.340 -0.000 0.000 0.279 104 L C 0.147 177.094 176.870 0.127 0.000 1.054 104 L CA -0.484 54.438 54.840 0.137 0.000 0.804 104 L CB 1.387 43.550 42.059 0.174 0.000 1.200 104 L HN 0.762 nan 8.230 nan 0.000 0.436 105 E N 1.705 121.982 120.200 0.130 0.000 2.312 105 E HA 0.469 4.818 4.350 -0.000 0.000 0.267 105 E C -1.729 174.952 176.600 0.136 0.000 0.894 105 E CA -0.719 55.781 56.400 0.167 0.000 0.773 105 E CB 2.848 32.698 29.700 0.249 0.000 1.241 105 E HN 0.276 nan 8.360 nan 0.000 0.432 106 V N 3.741 123.727 119.914 0.120 0.000 2.407 106 V HA 0.229 4.349 4.120 -0.000 0.000 0.278 106 V C 0.355 176.487 176.094 0.063 0.000 1.037 106 V CA -0.488 61.847 62.300 0.058 0.000 0.900 106 V CB 1.245 33.067 31.823 -0.003 0.000 0.983 106 V HN 0.614 nan 8.190 nan 0.000 0.459 107 K N 5.044 125.467 120.400 0.039 0.000 2.295 107 K HA 0.456 4.776 4.320 -0.000 0.000 0.270 107 K C -0.031 176.442 176.600 -0.212 0.000 1.011 107 K CA -0.262 56.031 56.287 0.010 0.000 0.953 107 K CB 0.637 33.167 32.500 0.051 0.000 0.956 107 K HN 0.746 nan 8.250 nan 0.000 0.477 108 R N 1.530 121.724 120.500 -0.510 0.000 2.733 108 R HA 0.403 4.743 4.340 -0.000 0.000 0.272 108 R C -1.669 174.380 176.300 -0.418 0.000 1.029 108 R CA -0.667 55.119 56.100 -0.524 0.000 0.888 108 R CB 1.247 31.125 30.300 -0.704 0.000 1.251 108 R HN 0.684 nan 8.270 nan 0.000 0.464 109 A N 1.602 124.307 122.820 -0.192 0.000 2.407 109 A HA 0.239 4.559 4.320 -0.000 0.000 0.248 109 A C -0.658 176.984 177.584 0.097 0.000 1.082 109 A CA -0.171 51.854 52.037 -0.020 0.000 0.785 109 A CB 0.101 19.102 19.000 0.001 0.000 1.020 109 A HN 0.656 nan 8.150 nan 0.000 0.489 110 D N 0.564 121.102 120.400 0.230 0.000 2.472 110 D HA 0.409 5.049 4.640 -0.000 0.000 0.237 110 D C 0.161 176.627 176.300 0.276 0.000 1.141 110 D CA 1.615 55.828 54.000 0.354 0.000 0.875 110 D CB 0.726 41.690 40.800 0.274 0.000 1.192 110 D HN 0.766 nan 8.370 nan 0.000 0.450 111 A N 1.070 124.096 122.820 0.344 0.000 2.455 111 A HA 0.704 5.024 4.320 -0.000 0.000 0.300 111 A C -0.524 177.164 177.584 0.174 0.000 1.040 111 A CA -0.684 51.487 52.037 0.223 0.000 0.697 111 A CB 1.525 20.638 19.000 0.188 0.000 1.265 111 A HN 0.554 nan 8.150 nan 0.000 0.407 112 A N 3.482 126.367 122.820 0.108 0.000 2.371 112 A HA 0.754 5.074 4.320 -0.000 0.000 0.257 112 A C -2.200 175.395 177.584 0.018 0.000 1.089 112 A CA -1.339 50.712 52.037 0.024 0.000 0.794 112 A CB -0.230 18.804 19.000 0.056 0.000 1.029 112 A HN 0.621 nan 8.150 nan 0.000 0.488 113 P HA 0.231 nan 4.420 nan 0.000 0.276 113 P C -0.561 176.774 177.300 0.059 0.000 1.244 113 P CA -0.014 63.130 63.100 0.074 0.000 0.801 113 P CB 0.799 32.472 31.700 -0.046 0.000 1.006 114 T N 1.755 116.367 114.554 0.097 0.000 2.770 114 T HA 0.331 4.681 4.350 -0.000 0.000 0.297 114 T C -0.076 174.679 174.700 0.091 0.000 0.997 114 T CA -0.070 62.075 62.100 0.074 0.000 0.949 114 T CB 0.089 69.001 68.868 0.074 0.000 0.941 114 T HN 0.284 nan 8.240 nan 0.000 0.457 115 T N 3.189 117.777 114.554 0.056 0.000 2.829 115 T HA 0.589 4.938 4.350 -0.000 0.000 0.282 115 T C -0.172 174.565 174.700 0.061 0.000 0.990 115 T CA -0.699 61.432 62.100 0.052 0.000 1.028 115 T CB 1.029 69.885 68.868 -0.020 0.000 0.951 115 T HN 0.447 nan 8.240 nan 0.000 0.460 116 S N 2.334 118.106 115.700 0.119 0.000 2.571 116 S HA 0.586 5.056 4.470 -0.000 0.000 0.284 116 S C -0.835 173.765 174.600 -0.000 0.000 1.128 116 S CA -0.723 57.518 58.200 0.068 0.000 0.970 116 S CB 1.381 64.752 63.200 0.285 0.000 1.039 116 S HN 0.739 nan 8.310 nan 0.000 0.485 117 I N 2.778 123.210 120.570 -0.231 0.000 2.493 117 I HA 0.668 4.838 4.170 -0.000 0.000 0.298 117 I C -1.851 174.004 176.117 -0.438 0.000 0.998 117 I CA -1.096 60.145 61.300 -0.098 0.000 1.137 117 I CB 0.904 38.975 38.000 0.117 0.000 1.310 117 I HN 0.580 nan 8.210 nan 0.000 0.445 118 F N 7.684 127.714 119.950 0.134 0.000 2.536 118 F HA 0.505 5.032 4.527 -0.001 0.000 0.322 118 F C -2.182 173.547 175.800 -0.118 0.000 1.144 118 F CA -1.943 56.047 58.000 -0.015 0.000 0.924 118 F CB 1.553 40.548 39.000 -0.008 0.000 1.181 118 F HN 0.273 nan 8.300 nan 0.000 0.438 119 P HA 0.221 nan 4.420 nan 0.000 0.274 119 P C -2.695 174.450 177.300 -0.260 0.000 1.256 119 P CA -1.545 61.227 63.100 -0.547 0.000 0.795 119 P CB 0.222 31.252 31.700 -1.115 0.000 1.038 120 P HA -0.006 nan 4.420 nan 0.000 0.267 120 P C 0.204 177.388 177.300 -0.193 0.000 1.200 120 P CA 0.439 63.342 63.100 -0.329 0.000 0.772 120 P CB 0.079 31.422 31.700 -0.594 0.000 0.855 121 S N 0.632 116.252 115.700 -0.134 0.000 2.584 121 S HA 0.126 4.595 4.470 -0.000 0.000 0.273 121 S C 1.438 175.997 174.600 -0.069 0.000 1.311 121 S CA 0.121 58.272 58.200 -0.081 0.000 1.034 121 S CB 0.585 63.749 63.200 -0.061 0.000 0.939 121 S HN 0.469 nan 8.310 nan 0.000 0.513 122 S N 2.123 117.798 115.700 -0.041 0.000 2.387 122 S HA -0.242 4.228 4.470 -0.000 0.000 0.230 122 S C 1.364 175.949 174.600 -0.025 0.000 1.035 122 S CA 1.520 59.707 58.200 -0.022 0.000 1.014 122 S CB -0.857 62.338 63.200 -0.009 0.000 0.836 122 S HN 0.826 nan 8.310 nan 0.000 0.466 123 E N 1.433 121.615 120.200 -0.029 0.000 2.058 123 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 123 E C 2.295 178.874 176.600 -0.035 0.000 0.997 123 E CA 1.538 57.921 56.400 -0.027 0.000 0.801 123 E CB -0.361 29.323 29.700 -0.027 0.000 0.746 123 E HN 0.802 nan 8.360 nan 0.000 0.450 124 Q N 0.215 119.983 119.800 -0.052 0.000 2.119 124 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 124 Q C 2.062 178.025 176.000 -0.061 0.000 0.972 124 Q CA 0.868 56.633 55.803 -0.064 0.000 0.847 124 Q CB -0.028 28.654 28.738 -0.092 0.000 0.903 124 Q HN 0.307 nan 8.270 nan 0.000 0.433 125 L N 0.158 121.344 121.223 -0.061 0.000 2.131 125 L HA -0.166 4.173 4.340 -0.000 0.000 0.210 125 L C 2.364 179.229 176.870 -0.008 0.000 1.092 125 L CA 1.406 56.226 54.840 -0.034 0.000 0.759 125 L CB -0.481 41.574 42.059 -0.007 0.000 0.903 125 L HN 0.286 nan 8.230 nan 0.000 0.435 126 T N -1.175 113.373 114.554 -0.011 0.000 2.788 126 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 126 T C 1.868 176.565 174.700 -0.006 0.000 1.044 126 T CA 1.627 63.725 62.100 -0.003 0.000 1.139 126 T CB -0.086 68.778 68.868 -0.006 0.000 0.867 126 T HN 0.256 nan 8.240 nan 0.000 0.454 127 S N -0.148 115.543 115.700 -0.014 0.000 2.603 127 S HA 0.339 4.809 4.470 -0.000 0.000 0.220 127 S C 1.800 176.393 174.600 -0.012 0.000 0.967 127 S CA 0.503 58.695 58.200 -0.014 0.000 0.920 127 S CB -0.062 63.125 63.200 -0.020 0.000 0.773 127 S HN 0.755 nan 8.310 nan 0.000 0.529 128 G N 0.873 109.668 108.800 -0.009 0.000 2.195 128 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.246 128 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.246 128 G C 0.270 175.162 174.900 -0.012 0.000 0.984 128 G CA -0.275 44.824 45.100 -0.002 0.000 0.633 128 G HN 0.821 nan 8.290 nan 0.000 0.525 129 G N -0.594 108.185 108.800 -0.035 0.000 2.437 129 G HA2 0.805 4.765 3.960 -0.000 0.000 0.319 129 G HA3 0.805 4.765 3.960 -0.000 0.000 0.319 129 G C -0.197 174.638 174.900 -0.108 0.000 1.158 129 G CA 0.057 45.121 45.100 -0.060 0.000 0.899 129 G HN 1.666 nan 8.290 nan 0.000 0.502 130 A N 0.705 123.434 122.820 -0.152 0.000 2.679 130 A HA 0.660 4.979 4.320 -0.000 0.000 0.288 130 A C -0.314 177.085 177.584 -0.308 0.000 1.160 130 A CA -0.437 51.420 52.037 -0.300 0.000 0.763 130 A CB 0.992 19.789 19.000 -0.338 0.000 1.270 130 A HN 0.660 nan 8.150 nan 0.000 0.417 131 S N 0.877 116.399 115.700 -0.296 0.000 2.454 131 S HA 0.607 5.077 4.470 -0.000 0.000 0.306 131 S C -0.166 174.266 174.600 -0.281 0.000 1.100 131 S CA -0.485 57.559 58.200 -0.261 0.000 1.087 131 S CB 1.527 64.619 63.200 -0.179 0.000 1.019 131 S HN 0.628 nan 8.310 nan 0.000 0.480 132 V N 4.065 123.791 119.914 -0.314 0.000 2.398 132 V HA 0.500 4.620 4.120 -0.000 0.000 0.286 132 V C -0.186 175.859 176.094 -0.081 0.000 1.026 132 V CA -0.613 61.574 62.300 -0.189 0.000 0.868 132 V CB 1.420 33.090 31.823 -0.254 0.000 0.982 132 V HN 0.655 nan 8.190 nan 0.000 0.443 133 V N 3.636 123.638 119.914 0.146 0.000 2.667 133 V HA 0.561 4.681 4.120 -0.000 0.000 0.308 133 V C -0.300 175.946 176.094 0.252 0.000 1.048 133 V CA -0.485 61.887 62.300 0.120 0.000 0.928 133 V CB 1.956 33.685 31.823 -0.156 0.000 1.004 133 V HN 1.000 nan 8.190 nan 0.000 0.444 134 c N 4.980 123.616 118.600 0.059 0.000 2.535 134 c HA 0.757 5.327 4.570 -0.000 0.000 0.319 134 c C -1.178 172.769 174.090 -0.238 0.000 1.171 134 c CA -0.659 55.636 56.329 -0.056 0.000 1.394 134 c CB 0.449 42.835 42.510 -0.207 0.000 1.990 134 c HN 0.692 nan 8.230 nan 0.000 0.466 135 F N 5.599 125.650 119.950 0.168 0.000 2.458 135 F HA 0.710 5.236 4.527 -0.000 0.000 0.336 135 F C -0.202 175.638 175.800 0.066 0.000 1.114 135 F CA -0.907 57.160 58.000 0.113 0.000 0.987 135 F CB 1.488 40.582 39.000 0.158 0.000 1.130 135 F HN 0.211 nan 8.300 nan 0.000 0.458 136 L N 4.039 125.413 121.223 0.251 0.000 2.366 136 L HA 0.377 4.717 4.340 -0.000 0.000 0.266 136 L C -0.583 176.502 176.870 0.359 0.000 1.010 136 L CA -0.564 54.389 54.840 0.189 0.000 0.879 136 L CB 0.742 42.810 42.059 0.014 0.000 1.228 136 L HN 0.530 nan 8.230 nan 0.000 0.439 137 N N 2.059 120.924 118.700 0.275 0.000 2.430 137 N HA 0.418 5.157 4.740 -0.000 0.000 0.298 137 N C -0.474 175.135 175.510 0.164 0.000 1.130 137 N CA -0.929 52.236 53.050 0.192 0.000 0.894 137 N CB 0.774 39.314 38.487 0.088 0.000 1.209 137 N HN 0.453 nan 8.380 nan 0.000 0.503 138 N N 0.260 118.972 118.700 0.019 0.000 2.696 138 N HA -0.197 4.542 4.740 -0.000 0.000 0.256 138 N C -1.530 174.020 175.510 0.068 0.000 1.031 138 N CA 0.681 53.722 53.050 -0.015 0.000 0.730 138 N CB -1.399 37.097 38.487 0.014 0.000 0.894 138 N HN 0.412 nan 8.380 nan 0.000 0.544 139 F N -2.123 117.877 119.950 0.085 0.000 2.575 139 F HA 0.852 5.378 4.527 -0.000 0.000 0.330 139 F C -0.246 175.710 175.800 0.260 0.000 1.056 139 F CA -1.439 56.572 58.000 0.018 0.000 0.964 139 F CB 1.347 40.179 39.000 -0.280 0.000 1.258 139 F HN 0.013 nan 8.300 nan 0.000 0.484 140 Y N 1.865 122.407 120.300 0.404 0.000 2.480 140 Y HA 0.451 5.001 4.550 -0.000 0.000 0.329 140 Y C -2.910 173.310 175.900 0.533 0.000 1.127 140 Y CA -2.158 56.211 58.100 0.448 0.000 1.037 140 Y CB 2.405 41.031 38.460 0.276 0.000 1.320 140 Y HN 0.529 nan 8.280 nan 0.000 0.446 141 P HA 0.075 nan 4.420 nan 0.000 0.277 141 P C -0.357 176.882 177.300 -0.102 0.000 1.276 141 P CA -0.052 62.572 63.100 -0.793 0.000 0.788 141 P CB 1.023 32.348 31.700 -0.625 0.000 1.114 142 K N -1.059 119.061 120.400 -0.466 0.000 2.281 142 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 142 K C 0.316 176.996 176.600 0.134 0.000 1.046 142 K CA 1.386 57.412 56.287 -0.435 0.000 0.938 142 K CB -0.745 31.061 32.500 -1.157 0.000 0.737 142 K HN 0.237 nan 8.250 nan 0.000 0.458 143 D N 0.556 120.987 120.400 0.051 0.000 2.302 143 D HA 0.384 5.023 4.640 -0.000 0.000 0.248 143 D C -0.270 176.144 176.300 0.190 0.000 1.094 143 D CA -0.070 53.977 54.000 0.079 0.000 0.897 143 D CB 1.228 41.989 40.800 -0.064 0.000 1.200 143 D HN 0.202 nan 8.370 nan 0.000 0.429 144 I N 1.060 121.773 120.570 0.238 0.000 2.842 144 I HA 0.161 4.330 4.170 -0.000 0.000 0.296 144 I C -1.777 174.418 176.117 0.131 0.000 1.538 144 I CA -0.629 60.714 61.300 0.071 0.000 0.994 144 I CB 2.510 40.290 38.000 -0.366 0.000 1.372 144 I HN 0.224 nan 8.210 nan 0.000 0.478 145 N N 3.869 122.575 118.700 0.010 0.000 2.269 145 N HA 0.722 5.461 4.740 -0.000 0.000 0.304 145 N C -2.077 173.394 175.510 -0.066 0.000 1.072 145 N CA -0.448 52.614 53.050 0.019 0.000 0.802 145 N CB 2.453 40.947 38.487 0.011 0.000 1.348 145 N HN 0.374 nan 8.380 nan 0.000 0.484 146 V N 2.830 122.704 119.914 -0.067 0.000 2.656 146 V HA 0.573 4.692 4.120 -0.000 0.000 0.307 146 V C -1.212 174.807 176.094 -0.125 0.000 1.051 146 V CA -0.647 61.557 62.300 -0.160 0.000 0.893 146 V CB 1.538 33.228 31.823 -0.222 0.000 0.999 146 V HN 0.767 nan 8.190 nan 0.000 0.426 147 K N 5.429 125.715 120.400 -0.190 0.000 2.397 147 K HA 0.454 4.773 4.320 -0.000 0.000 0.253 147 K C -1.872 174.624 176.600 -0.172 0.000 0.932 147 K CA -0.609 55.620 56.287 -0.096 0.000 0.795 147 K CB 1.618 34.087 32.500 -0.052 0.000 1.159 147 K HN 0.685 nan 8.250 nan 0.000 0.424 148 W N 2.968 124.258 121.300 -0.017 0.000 2.512 148 W HA 0.435 5.095 4.660 -0.000 0.000 0.335 148 W C -0.224 176.273 176.519 -0.037 0.000 1.088 148 W CA -0.500 56.836 57.345 -0.016 0.000 1.236 148 W CB 1.540 31.003 29.460 0.004 0.000 1.307 148 W HN 0.303 nan 8.180 nan 0.000 0.567 149 K N 3.168 123.700 120.400 0.220 0.000 2.468 149 K HA 0.584 4.904 4.320 -0.000 0.000 0.252 149 K C -1.206 175.378 176.600 -0.027 0.000 0.932 149 K CA -0.804 55.517 56.287 0.058 0.000 0.794 149 K CB 2.247 34.740 32.500 -0.012 0.000 1.241 149 K HN 0.334 nan 8.250 nan 0.000 0.428 150 I N 2.664 123.144 120.570 -0.150 0.000 2.389 150 I HA 0.129 4.298 4.170 -0.000 0.000 0.288 150 I C -0.575 175.357 176.117 -0.307 0.000 0.999 150 I CA -0.469 60.597 61.300 -0.390 0.000 1.129 150 I CB 1.675 39.383 38.000 -0.486 0.000 1.288 150 I HN 0.681 nan 8.210 nan 0.000 0.444 151 D N 5.513 125.726 120.400 -0.311 0.000 2.701 151 D HA -0.205 4.435 4.640 -0.000 0.000 0.235 151 D C 1.171 177.406 176.300 -0.107 0.000 1.155 151 D CA 1.660 55.564 54.000 -0.161 0.000 0.649 151 D CB -0.862 39.906 40.800 -0.053 0.000 1.050 151 D HN 1.145 nan 8.370 nan 0.000 0.425 152 G N -1.622 107.111 108.800 -0.112 0.000 2.234 152 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 152 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 152 G C 0.454 175.320 174.900 -0.057 0.000 0.987 152 G CA 0.584 45.641 45.100 -0.072 0.000 0.625 152 G HN 0.586 nan 8.290 nan 0.000 0.532 153 S N 0.288 115.948 115.700 -0.066 0.000 2.525 153 S HA 0.524 4.993 4.470 -0.000 0.000 0.290 153 S C 0.059 174.637 174.600 -0.036 0.000 1.152 153 S CA -0.516 57.657 58.200 -0.046 0.000 1.072 153 S CB 2.085 65.259 63.200 -0.043 0.000 1.027 153 S HN 0.484 nan 8.310 nan 0.000 0.500 154 E N 1.222 121.415 120.200 -0.012 0.000 2.413 154 E HA 0.097 4.447 4.350 -0.000 0.000 0.263 154 E C -0.197 176.412 176.600 0.017 0.000 1.015 154 E CA -0.205 56.205 56.400 0.016 0.000 0.916 154 E CB 0.484 30.197 29.700 0.021 0.000 0.947 154 E HN 0.311 nan 8.360 nan 0.000 0.440 155 R N 3.070 123.602 120.500 0.053 0.000 2.360 155 R HA 0.127 4.467 4.340 -0.000 0.000 0.318 155 R C 0.100 176.439 176.300 0.066 0.000 0.950 155 R CA 0.040 56.162 56.100 0.036 0.000 0.837 155 R CB 0.835 31.152 30.300 0.028 0.000 1.165 155 R HN 0.616 nan 8.270 nan 0.000 0.458 156 Q N 1.938 121.761 119.800 0.039 0.000 2.373 156 Q HA 0.102 4.442 4.340 -0.000 0.000 0.210 156 Q C 0.061 176.082 176.000 0.035 0.000 0.913 156 Q CA 0.248 56.081 55.803 0.049 0.000 0.911 156 Q CB 0.274 29.034 28.738 0.038 0.000 1.040 156 Q HN 0.675 nan 8.270 nan 0.000 0.521 157 N N -0.295 118.411 118.700 0.011 0.000 2.495 157 N HA 0.180 4.920 4.740 -0.000 0.000 0.280 157 N C 0.664 176.157 175.510 -0.028 0.000 1.168 157 N CA 0.631 53.681 53.050 -0.001 0.000 0.978 157 N CB 1.094 39.580 38.487 -0.002 0.000 1.191 157 N HN 0.169 nan 8.380 nan 0.000 0.497 158 G N -1.005 107.778 108.800 -0.030 0.000 2.176 158 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.252 158 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.252 158 G C -0.622 174.222 174.900 -0.093 0.000 1.024 158 G CA 0.393 45.456 45.100 -0.061 0.000 0.755 158 G HN 0.585 nan 8.290 nan 0.000 0.507 159 V N 0.291 120.180 119.914 -0.041 0.000 2.435 159 V HA 0.818 4.938 4.120 -0.000 0.000 0.290 159 V C -0.037 176.081 176.094 0.041 0.000 1.030 159 V CA -0.912 61.382 62.300 -0.011 0.000 0.881 159 V CB 1.798 33.674 31.823 0.088 0.000 0.983 159 V HN 0.326 nan 8.190 nan 0.000 0.445 160 L N 5.228 126.481 121.223 0.050 0.000 2.470 160 L HA 0.631 4.971 4.340 -0.000 0.000 0.268 160 L C -0.681 176.238 176.870 0.082 0.000 0.964 160 L CA -0.176 54.705 54.840 0.069 0.000 0.839 160 L CB 2.274 44.357 42.059 0.040 0.000 1.276 160 L HN 0.623 nan 8.230 nan 0.000 0.403 161 N N 1.949 120.712 118.700 0.104 0.000 2.319 161 N HA 0.600 5.340 4.740 -0.000 0.000 0.305 161 N C -1.226 174.323 175.510 0.065 0.000 1.103 161 N CA -0.523 52.547 53.050 0.033 0.000 0.815 161 N CB 2.277 40.755 38.487 -0.016 0.000 1.288 161 N HN 0.451 nan 8.380 nan 0.000 0.493 162 S N 0.526 116.193 115.700 -0.056 0.000 2.538 162 S HA 0.675 5.145 4.470 -0.000 0.000 0.288 162 S C -1.858 172.726 174.600 -0.027 0.000 1.108 162 S CA -0.730 57.524 58.200 0.091 0.000 0.971 162 S CB 0.467 63.733 63.200 0.109 0.000 1.041 162 S HN 0.434 nan 8.310 nan 0.000 0.483 163 W N 2.442 123.824 121.300 0.137 0.000 2.632 163 W HA 0.492 5.152 4.660 -0.000 0.000 0.328 163 W C 0.599 177.200 176.519 0.137 0.000 1.044 163 W CA -0.715 56.727 57.345 0.160 0.000 1.225 163 W CB 0.977 30.532 29.460 0.159 0.000 1.396 163 W HN 0.707 nan 8.180 nan 0.000 0.499 164 T N -1.520 113.233 114.554 0.332 0.000 2.849 164 T HA 0.254 4.603 4.350 -0.000 0.000 0.284 164 T C -0.180 174.664 174.700 0.240 0.000 1.004 164 T CA -0.578 61.648 62.100 0.210 0.000 1.021 164 T CB 1.535 70.465 68.868 0.104 0.000 1.013 164 T HN 0.326 nan 8.240 nan 0.000 0.527 165 D N -0.232 120.254 120.400 0.143 0.000 2.377 165 D HA 0.112 4.752 4.640 -0.000 0.000 0.245 165 D C 0.164 176.449 176.300 -0.024 0.000 1.196 165 D CA -0.401 53.674 54.000 0.126 0.000 0.962 165 D CB 0.728 41.572 40.800 0.074 0.000 1.127 165 D HN 0.685 nan 8.370 nan 0.000 0.471 166 Q N 0.943 120.641 119.800 -0.171 0.000 2.304 166 Q HA -0.043 4.297 4.340 -0.000 0.000 0.301 166 Q C -0.781 175.035 176.000 -0.307 0.000 1.063 166 Q CA 0.131 55.574 55.803 -0.599 0.000 0.947 166 Q CB 0.402 28.821 28.738 -0.532 0.000 1.201 166 Q HN 0.408 nan 8.270 nan 0.000 0.389 167 D N 1.019 121.225 120.400 -0.324 0.000 2.417 167 D HA -0.023 4.617 4.640 -0.000 0.000 0.250 167 D C 0.793 177.010 176.300 -0.138 0.000 1.166 167 D CA 0.476 54.369 54.000 -0.178 0.000 0.881 167 D CB 0.846 41.551 40.800 -0.159 0.000 1.164 167 D HN 0.581 nan 8.370 nan 0.000 0.467 168 S N 2.949 118.596 115.700 -0.087 0.000 2.481 168 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 168 S C 1.284 175.851 174.600 -0.054 0.000 0.996 168 S CA 0.630 58.794 58.200 -0.059 0.000 0.942 168 S CB 0.045 63.223 63.200 -0.035 0.000 0.768 168 S HN 0.468 nan 8.310 nan 0.000 0.520 169 K N 1.420 121.783 120.400 -0.061 0.000 2.161 169 K HA 0.061 4.380 4.320 -0.000 0.000 0.205 169 K C 1.373 177.938 176.600 -0.060 0.000 1.035 169 K CA 1.102 57.358 56.287 -0.051 0.000 0.970 169 K CB -0.138 32.336 32.500 -0.044 0.000 0.866 169 K HN 0.479 nan 8.250 nan 0.000 0.461 170 D N -0.492 119.865 120.400 -0.071 0.000 2.349 170 D HA 0.056 4.696 4.640 -0.000 0.000 0.214 170 D C -0.163 176.078 176.300 -0.098 0.000 1.063 170 D CA 0.060 54.017 54.000 -0.073 0.000 0.847 170 D CB 0.492 41.258 40.800 -0.057 0.000 0.933 170 D HN -0.053 nan 8.370 nan 0.000 0.513 171 S N -0.985 114.642 115.700 -0.123 0.000 3.476 171 S HA -0.182 4.288 4.470 -0.000 0.000 0.309 171 S C 0.590 175.105 174.600 -0.141 0.000 1.222 171 S CA 1.067 59.175 58.200 -0.152 0.000 0.922 171 S CB -2.559 60.554 63.200 -0.144 0.000 1.023 171 S HN 0.858 nan 8.310 nan 0.000 0.591 172 T N -1.545 112.919 114.554 -0.150 0.000 2.910 172 T HA 0.784 5.134 4.350 -0.000 0.000 0.279 172 T C -0.366 174.126 174.700 -0.347 0.000 0.989 172 T CA -0.612 61.450 62.100 -0.063 0.000 0.968 172 T CB 1.058 69.903 68.868 -0.037 0.000 1.135 172 T HN 0.155 nan 8.240 nan 0.000 0.562 173 Y N -1.007 119.086 120.300 -0.345 0.000 2.570 173 Y HA 0.697 5.247 4.550 -0.001 0.000 0.345 173 Y C 0.332 175.712 175.900 -0.867 0.000 1.014 173 Y CA -0.896 56.915 58.100 -0.481 0.000 1.063 173 Y CB 2.665 40.870 38.460 -0.424 0.000 1.272 173 Y HN 0.813 nan 8.280 nan 0.000 0.477 174 S N 1.709 117.263 115.700 -0.243 0.000 2.595 174 S HA 0.803 5.273 4.470 -0.000 0.000 0.281 174 S C -1.327 173.381 174.600 0.180 0.000 1.117 174 S CA -0.879 57.289 58.200 -0.053 0.000 0.873 174 S CB 1.991 65.197 63.200 0.010 0.000 1.108 174 S HN 0.595 nan 8.310 nan 0.000 0.477 175 M N 0.433 120.174 119.600 0.235 0.000 2.433 175 M HA 0.759 5.239 4.480 -0.000 0.000 0.290 175 M C -1.112 175.190 176.300 0.003 0.000 1.173 175 M CA -0.310 54.950 55.300 -0.068 0.000 0.905 175 M CB 2.140 34.404 32.600 -0.560 0.000 1.692 175 M HN 0.387 nan 8.290 nan 0.000 0.462 176 S N 1.710 117.388 115.700 -0.036 0.000 2.454 176 S HA 0.802 5.272 4.470 -0.000 0.000 0.306 176 S C -1.268 173.290 174.600 -0.069 0.000 1.100 176 S CA -0.475 57.750 58.200 0.043 0.000 1.087 176 S CB 1.234 64.540 63.200 0.175 0.000 1.019 176 S HN 0.879 nan 8.310 nan 0.000 0.480 177 S N 3.183 118.857 115.700 -0.043 0.000 2.519 177 S HA 0.687 5.157 4.470 -0.000 0.000 0.309 177 S C -0.976 173.763 174.600 0.233 0.000 1.100 177 S CA -0.400 57.865 58.200 0.109 0.000 1.059 177 S CB 1.135 64.425 63.200 0.150 0.000 1.008 177 S HN 0.741 nan 8.310 nan 0.000 0.478 178 T N 4.957 119.595 114.554 0.139 0.000 2.812 178 T HA 0.478 4.827 4.350 -0.000 0.000 0.282 178 T C -1.150 173.426 174.700 -0.206 0.000 0.990 178 T CA -0.425 61.665 62.100 -0.015 0.000 0.960 178 T CB 1.162 69.995 68.868 -0.059 0.000 0.948 178 T HN 0.521 nan 8.240 nan 0.000 0.438 179 L N 3.904 124.793 121.223 -0.557 0.000 2.280 179 L HA 0.591 4.930 4.340 -0.000 0.000 0.287 179 L C -0.251 176.363 176.870 -0.425 0.000 1.023 179 L CA 0.102 54.506 54.840 -0.726 0.000 0.819 179 L CB 1.039 42.217 42.059 -1.468 0.000 1.212 179 L HN 0.564 nan 8.230 nan 0.000 0.420 180 T N 6.577 120.971 114.554 -0.266 0.000 2.795 180 T HA 0.724 5.074 4.350 -0.000 0.000 0.282 180 T C -0.293 174.327 174.700 -0.133 0.000 0.980 180 T CA -0.228 61.764 62.100 -0.180 0.000 1.012 180 T CB 0.769 69.565 68.868 -0.119 0.000 0.936 180 T HN 0.494 nan 8.240 nan 0.000 0.457 181 L N 1.733 122.892 121.223 -0.107 0.000 2.403 181 L HA 0.622 4.961 4.340 -0.000 0.000 0.253 181 L C 0.546 177.408 176.870 -0.013 0.000 1.045 181 L CA -1.375 53.446 54.840 -0.032 0.000 0.845 181 L CB 2.230 44.309 42.059 0.032 0.000 1.447 181 L HN 0.618 nan 8.230 nan 0.000 0.411 182 T N -3.264 111.309 114.554 0.032 0.000 2.904 182 T HA 0.178 4.528 4.350 -0.000 0.000 0.290 182 T C 0.746 175.496 174.700 0.084 0.000 1.018 182 T CA -0.642 61.480 62.100 0.037 0.000 1.075 182 T CB 1.656 70.550 68.868 0.043 0.000 0.986 182 T HN 0.730 nan 8.240 nan 0.000 0.523 183 K N 0.676 121.117 120.400 0.070 0.000 2.103 183 K HA -0.193 4.126 4.320 -0.000 0.000 0.207 183 K C 1.294 177.993 176.600 0.165 0.000 1.048 183 K CA 1.731 58.093 56.287 0.125 0.000 0.930 183 K CB -0.216 32.331 32.500 0.078 0.000 0.716 183 K HN 0.626 nan 8.250 nan 0.000 0.444 184 D N 0.690 121.155 120.400 0.109 0.000 2.084 184 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 184 D C 1.866 178.240 176.300 0.122 0.000 0.990 184 D CA 1.324 55.379 54.000 0.092 0.000 0.826 184 D CB -0.227 40.610 40.800 0.061 0.000 0.971 184 D HN 0.329 nan 8.370 nan 0.000 0.453 185 E N 0.212 120.498 120.200 0.144 0.000 2.097 185 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 185 E C 2.130 178.915 176.600 0.308 0.000 1.000 185 E CA 1.063 57.581 56.400 0.196 0.000 0.804 185 E CB -0.587 29.208 29.700 0.157 0.000 0.740 185 E HN 0.367 nan 8.360 nan 0.000 0.454 186 Y N 1.367 121.765 120.300 0.164 0.000 2.114 186 Y HA -0.134 4.415 4.550 -0.000 0.000 0.284 186 Y C 1.888 177.941 175.900 0.255 0.000 1.143 186 Y CA 2.125 60.352 58.100 0.211 0.000 1.135 186 Y CB -0.227 38.261 38.460 0.046 0.000 0.980 186 Y HN 0.047 nan 8.280 nan 0.000 0.499 187 E N 0.458 120.685 120.200 0.045 0.000 2.401 187 E HA -0.150 4.200 4.350 -0.000 0.000 0.199 187 E C 1.724 178.285 176.600 -0.065 0.000 1.023 187 E CA 0.769 57.128 56.400 -0.068 0.000 0.859 187 E CB -0.242 29.480 29.700 0.036 0.000 0.780 187 E HN 0.553 nan 8.360 nan 0.000 0.523 188 R N 0.073 120.560 120.500 -0.021 0.000 2.320 188 R HA 0.089 4.429 4.340 -0.000 0.000 0.211 188 R C -0.091 175.927 176.300 -0.470 0.000 0.931 188 R CA 0.201 56.194 56.100 -0.177 0.000 1.071 188 R CB 0.185 30.388 30.300 -0.161 0.000 1.025 188 R HN 0.190 nan 8.270 nan 0.000 0.495 189 H N -2.800 116.225 119.070 -0.075 0.000 2.977 189 H HA 0.239 4.794 4.556 -0.000 0.000 0.350 189 H C 0.075 175.321 175.328 -0.136 0.000 1.238 189 H CA -0.738 55.230 56.048 -0.134 0.000 1.124 189 H CB 1.465 31.091 29.762 -0.226 0.000 1.866 189 H HN -0.187 nan 8.280 nan 0.000 0.550 190 N N -0.332 118.336 118.700 -0.053 0.000 2.646 190 N HA 0.001 4.740 4.740 -0.000 0.000 0.214 190 N C -0.288 175.171 175.510 -0.084 0.000 1.042 190 N CA 0.357 53.388 53.050 -0.031 0.000 0.925 190 N CB 0.527 38.997 38.487 -0.027 0.000 1.383 190 N HN 0.490 nan 8.380 nan 0.000 0.439 191 S N -0.024 115.530 115.700 -0.243 0.000 2.480 191 S HA 0.387 4.857 4.470 -0.000 0.000 0.286 191 S C -1.184 173.053 174.600 -0.605 0.000 1.180 191 S CA -0.566 57.456 58.200 -0.297 0.000 1.075 191 S CB 0.739 63.827 63.200 -0.187 0.000 0.996 191 S HN 0.186 nan 8.310 nan 0.000 0.487 192 Y N 1.176 121.201 120.300 -0.458 0.000 2.331 192 Y HA 0.493 5.042 4.550 -0.001 0.000 0.334 192 Y C 0.417 176.130 175.900 -0.312 0.000 0.960 192 Y CA -0.541 57.312 58.100 -0.411 0.000 1.130 192 Y CB 2.391 40.432 38.460 -0.697 0.000 1.164 192 Y HN 0.712 nan 8.280 nan 0.000 0.458 193 T N 2.497 117.065 114.554 0.023 0.000 2.863 193 T HA 0.395 4.745 4.350 -0.000 0.000 0.285 193 T C -1.314 173.344 174.700 -0.070 0.000 1.009 193 T CA -0.589 61.497 62.100 -0.024 0.000 0.989 193 T CB 1.392 70.220 68.868 -0.067 0.000 1.004 193 T HN 0.705 nan 8.240 nan 0.000 0.455 194 c N 3.483 121.924 118.600 -0.264 0.000 2.340 194 c HA 0.598 5.167 4.570 -0.000 0.000 0.323 194 c C -0.518 173.350 174.090 -0.370 0.000 1.260 194 c CA -0.456 55.505 56.329 -0.615 0.000 1.464 194 c CB -0.511 41.550 42.510 -0.748 0.000 2.156 194 c HN 0.933 nan 8.230 nan 0.000 0.476 195 E N 3.779 123.770 120.200 -0.348 0.000 2.176 195 E HA 0.620 4.970 4.350 -0.000 0.000 0.267 195 E C -0.641 175.832 176.600 -0.212 0.000 0.893 195 E CA -0.290 55.981 56.400 -0.215 0.000 0.761 195 E CB 1.968 31.581 29.700 -0.144 0.000 1.133 195 E HN 0.834 nan 8.360 nan 0.000 0.409 196 A N 2.628 125.348 122.820 -0.167 0.000 2.318 196 A HA 0.604 4.924 4.320 -0.000 0.000 0.324 196 A C -0.487 177.036 177.584 -0.101 0.000 1.170 196 A CA -0.539 51.404 52.037 -0.156 0.000 0.810 196 A CB 1.247 20.146 19.000 -0.168 0.000 1.198 196 A HN 0.481 nan 8.150 nan 0.000 0.484 197 T N 2.923 117.427 114.554 -0.083 0.000 2.847 197 T HA 0.475 4.824 4.350 -0.000 0.000 0.291 197 T C -0.644 174.053 174.700 -0.005 0.000 0.998 197 T CA -0.233 61.844 62.100 -0.038 0.000 0.967 197 T CB 0.453 69.297 68.868 -0.039 0.000 0.954 197 T HN 0.754 nan 8.240 nan 0.000 0.441 198 H N 1.711 120.717 119.070 -0.106 0.000 2.864 198 H HA 0.410 4.966 4.556 -0.001 0.000 0.354 198 H C 1.002 176.301 175.328 -0.048 0.000 1.208 198 H CA -0.799 55.184 56.048 -0.107 0.000 1.191 198 H CB 2.029 31.712 29.762 -0.131 0.000 1.889 198 H HN 0.556 nan 8.280 nan 0.000 0.574 199 K N 0.048 120.044 120.400 -0.674 0.000 2.152 199 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 199 K C 1.379 177.912 176.600 -0.113 0.000 1.048 199 K CA 2.068 58.130 56.287 -0.374 0.000 0.933 199 K CB -0.137 32.088 32.500 -0.459 0.000 0.721 199 K HN 0.638 nan 8.250 nan 0.000 0.447 200 T N -1.637 112.960 114.554 0.071 0.000 3.148 200 T HA 0.093 4.443 4.350 -0.000 0.000 0.253 200 T C 0.492 175.256 174.700 0.107 0.000 1.134 200 T CA -0.211 61.986 62.100 0.162 0.000 1.051 200 T CB 0.110 69.151 68.868 0.288 0.000 0.959 200 T HN -0.058 nan 8.240 nan 0.000 0.525 201 S N 2.473 118.222 115.700 0.081 0.000 2.499 201 S HA 0.328 4.797 4.470 -0.000 0.000 0.275 201 S C 1.425 176.037 174.600 0.019 0.000 1.257 201 S CA -0.431 57.797 58.200 0.046 0.000 1.050 201 S CB 1.307 64.528 63.200 0.035 0.000 0.937 201 S HN 0.649 nan 8.310 nan 0.000 0.490 202 T N -1.082 113.482 114.554 0.016 0.000 3.057 202 T HA 0.202 4.552 4.350 -0.000 0.000 0.254 202 T C 0.558 175.259 174.700 0.001 0.000 1.094 202 T CA 0.165 62.269 62.100 0.008 0.000 1.088 202 T CB -0.159 68.715 68.868 0.010 0.000 0.934 202 T HN 0.662 nan 8.240 nan 0.000 0.497 203 S N 0.640 116.340 115.700 -0.001 0.000 2.543 203 S HA 0.554 5.023 4.470 -0.000 0.000 0.274 203 S C -3.443 171.149 174.600 -0.013 0.000 1.149 203 S CA -1.479 56.716 58.200 -0.008 0.000 0.866 203 S CB 1.292 64.487 63.200 -0.008 0.000 1.111 203 S HN 0.089 nan 8.310 nan 0.000 0.457 204 P HA 0.264 nan 4.420 nan 0.000 0.266 204 P C -0.679 176.597 177.300 -0.040 0.000 1.195 204 P CA -0.182 62.896 63.100 -0.036 0.000 0.768 204 P CB 0.275 31.946 31.700 -0.047 0.000 0.838 205 I N 2.882 123.423 120.570 -0.049 0.000 2.337 205 I HA 0.124 4.293 4.170 -0.000 0.000 0.291 205 I C 0.784 176.858 176.117 -0.071 0.000 1.046 205 I CA -0.666 60.604 61.300 -0.049 0.000 1.324 205 I CB 1.046 39.017 38.000 -0.048 0.000 1.409 205 I HN 0.157 nan 8.210 nan 0.000 0.494 206 V N 4.646 124.523 119.914 -0.061 0.000 2.459 206 V HA 0.647 4.767 4.120 -0.000 0.000 0.295 206 V C -0.549 175.508 176.094 -0.063 0.000 1.029 206 V CA -0.601 61.654 62.300 -0.075 0.000 0.874 206 V CB 1.753 33.538 31.823 -0.063 0.000 0.985 206 V HN 0.530 nan 8.190 nan 0.000 0.438 207 K N 3.550 123.902 120.400 -0.079 0.000 2.397 207 K HA 0.774 5.094 4.320 -0.000 0.000 0.253 207 K C -0.620 175.962 176.600 -0.030 0.000 0.932 207 K CA -0.144 56.115 56.287 -0.047 0.000 0.795 207 K CB 2.180 34.647 32.500 -0.054 0.000 1.159 207 K HN 1.194 nan 8.250 nan 0.000 0.424 208 S N 1.104 116.813 115.700 0.014 0.000 2.656 208 S HA 0.842 5.312 4.470 -0.000 0.000 0.273 208 S C -0.957 173.719 174.600 0.127 0.000 1.168 208 S CA -0.930 57.278 58.200 0.013 0.000 0.817 208 S CB 1.418 64.583 63.200 -0.058 0.000 1.146 208 S HN 0.465 nan 8.310 nan 0.000 0.475 209 F N -1.187 118.827 119.950 0.106 0.000 2.668 209 F HA 0.744 5.270 4.527 -0.001 0.000 0.309 209 F C -1.612 174.278 175.800 0.151 0.000 1.117 209 F CA -1.040 57.022 58.000 0.102 0.000 0.951 209 F CB 0.947 40.005 39.000 0.096 0.000 1.323 209 F HN 0.519 nan 8.300 nan 0.000 0.451 210 N N 2.195 121.113 118.700 0.365 0.000 2.372 210 N HA 0.367 5.107 4.740 -0.000 0.000 0.291 210 N C -0.739 175.020 175.510 0.415 0.000 1.024 210 N CA -0.703 52.500 53.050 0.255 0.000 0.873 210 N CB 2.494 41.059 38.487 0.130 0.000 1.206 210 N HN 0.785 nan 8.380 nan 0.000 0.486 211 R N 0.000 120.729 120.500 0.381 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.291 56.100 0.319 0.000 0.921 211 R CB 0.000 30.411 30.300 0.185 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535