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 3isr_1_A DATA FIRST_RESID -3 DATA SEQUENCE QSNAXKFKIH SDITYQVXSP TTFIFNVHAL RTESQHILDE SLIVTPPIEI DATA SEQUENCE EEFSYNSGTS RFVRLKATEN TTFSXSYTAT VDTQYKVIDQ RQELETVPVV DATA SEQUENCE DLDGDIIPFL FPSRYCQSDK LQKLAYKEFG KIENVYSKVL AITDWIYNNV DATA SEQUENCE EYISGSTNSQ TSAFDTITER AGVCRDFAHL GIALCRALSI PARYFTGYAF DATA SEQUENCE KLNPPDFHAC FEAYIGGNWI IFDATRLVPL NGLVKIATGR DAADAAVASI DATA SEQUENCE FGNASSTNXH VECASLDTDF TPFWYDKNSL KGLSFQ 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 -3 Q HA 0.000 nan 4.340 nan 0.000 0.214 -3 Q C 0.000 175.902 176.000 -0.163 0.000 1.003 -3 Q CA 0.000 55.729 55.803 -0.123 0.000 1.022 -3 Q CB 0.000 28.658 28.738 -0.133 0.000 1.108 -2 S N -0.621 114.966 115.700 -0.188 0.000 2.526 -2 S HA 1.031 5.492 4.470 -0.016 0.000 0.293 -2 S C 0.080 174.470 174.600 -0.350 0.000 1.092 -2 S CA -0.063 57.983 58.200 -0.257 0.000 0.980 -2 S CB 0.895 63.998 63.200 -0.161 0.000 1.048 -2 S HN 2.254 nan 8.310 nan 0.000 0.483 -1 N N -0.338 118.011 118.700 -0.585 0.000 2.331 -1 N HA 0.932 5.662 4.740 -0.016 0.000 0.280 -1 N C -0.543 174.709 175.510 -0.430 0.000 1.155 -1 N CA -0.134 52.585 53.050 -0.552 0.000 0.822 -1 N CB 1.413 39.466 38.487 -0.723 0.000 1.619 -1 N HN 1.639 nan 8.380 nan 0.000 0.476 3 F N 0.602 120.486 119.950 -0.110 0.000 2.599 3 F HA 0.691 5.206 4.527 -0.020 0.000 0.311 3 F C 0.252 175.960 175.800 -0.152 0.000 1.076 3 F CA -0.950 56.949 58.000 -0.168 0.000 0.937 3 F CB 3.048 41.956 39.000 -0.154 0.000 1.282 3 F HN 0.535 nan 8.300 nan 0.000 0.460 4 K N 4.021 124.438 120.400 0.028 0.000 2.307 4 K HA 0.719 5.030 4.320 -0.016 0.000 0.263 4 K C -1.147 175.405 176.600 -0.081 0.000 0.973 4 K CA -0.448 55.809 56.287 -0.050 0.000 0.846 4 K CB 0.915 33.372 32.500 -0.072 0.000 1.100 4 K HN 0.680 nan 8.250 nan 0.000 0.438 5 I N 0.188 120.641 120.570 -0.194 0.000 2.693 5 I HA 0.582 4.743 4.170 -0.016 0.000 0.303 5 I C -0.948 175.008 176.117 -0.268 0.000 1.025 5 I CA -0.781 60.295 61.300 -0.372 0.000 1.086 5 I CB 1.954 39.435 38.000 -0.864 0.000 1.268 5 I HN 0.651 nan 8.210 nan 0.000 0.440 6 H N 2.889 121.791 119.070 -0.281 0.000 3.085 6 H HA 0.523 5.069 4.556 -0.017 0.000 0.356 6 H C -1.960 173.439 175.328 0.119 0.000 1.178 6 H CA -0.407 55.584 56.048 -0.096 0.000 1.214 6 H CB 2.305 32.016 29.762 -0.084 0.000 1.881 6 H HN 0.940 nan 8.280 nan 0.000 0.538 7 S N 2.977 118.366 115.700 -0.518 0.000 2.546 7 S HA 0.526 4.987 4.470 -0.016 0.000 0.274 7 S C -1.299 173.007 174.600 -0.491 0.000 1.121 7 S CA -0.948 57.053 58.200 -0.333 0.000 0.887 7 S CB 2.597 65.880 63.200 0.139 0.000 1.094 7 S HN 0.726 nan 8.310 nan 0.000 0.474 8 D N -0.403 119.875 120.400 -0.204 0.000 2.859 8 D HA 0.705 5.335 4.640 -0.016 0.000 0.223 8 D C -1.153 175.115 176.300 -0.054 0.000 1.218 8 D CA -0.657 53.309 54.000 -0.058 0.000 0.850 8 D CB 1.368 42.236 40.800 0.114 0.000 1.656 8 D HN 0.602 nan 8.370 nan 0.000 0.484 9 I N 0.524 121.038 120.570 -0.093 0.000 2.769 9 I HA 0.629 4.790 4.170 -0.016 0.000 0.298 9 I C -1.389 174.583 176.117 -0.242 0.000 1.128 9 I CA -0.028 61.148 61.300 -0.206 0.000 1.031 9 I CB 2.625 40.518 38.000 -0.177 0.000 1.235 9 I HN 0.597 nan 8.210 nan 0.000 0.423 10 T N 5.830 120.153 114.554 -0.385 0.000 2.841 10 T HA 0.563 4.903 4.350 -0.016 0.000 0.283 10 T C -1.392 172.916 174.700 -0.654 0.000 1.000 10 T CA -0.179 61.690 62.100 -0.385 0.000 0.977 10 T CB 0.759 69.507 68.868 -0.201 0.000 0.979 10 T HN 0.305 nan 8.240 nan 0.000 0.446 11 Y N 0.963 120.914 120.300 -0.582 0.000 2.393 11 Y HA 0.567 5.109 4.550 -0.014 0.000 0.341 11 Y C 0.595 176.334 175.900 -0.268 0.000 0.988 11 Y CA -0.877 56.950 58.100 -0.456 0.000 1.078 11 Y CB 1.413 39.438 38.460 -0.725 0.000 1.203 11 Y HN 0.689 nan 8.280 nan 0.000 0.453 12 Q N 2.336 122.182 119.800 0.077 0.000 2.303 12 Q HA 0.705 5.035 4.340 -0.016 0.000 0.257 12 Q C -0.957 175.170 176.000 0.212 0.000 0.941 12 Q CA -0.622 55.248 55.803 0.112 0.000 0.931 12 Q CB 1.023 29.805 28.738 0.074 0.000 1.215 12 Q HN 0.626 nan 8.270 nan 0.000 0.437 16 P HA 0.318 nan 4.420 nan 0.000 0.260 16 P C -0.758 176.554 177.300 0.021 0.000 1.185 16 P CA 0.520 63.647 63.100 0.044 0.000 0.763 16 P CB 0.127 31.842 31.700 0.026 0.000 0.776 17 T N 2.510 117.084 114.554 0.032 0.000 2.881 17 T HA 0.388 4.728 4.350 -0.016 0.000 0.290 17 T C -0.345 174.298 174.700 -0.096 0.000 1.000 17 T CA -0.440 61.609 62.100 -0.085 0.000 0.978 17 T CB 1.165 69.930 68.868 -0.171 0.000 0.997 17 T HN 0.086 nan 8.240 nan 0.000 0.443 18 T N 3.292 117.752 114.554 -0.157 0.000 2.829 18 T HA 0.640 4.981 4.350 -0.016 0.000 0.282 18 T C -0.799 173.751 174.700 -0.250 0.000 0.990 18 T CA -0.291 61.756 62.100 -0.088 0.000 1.028 18 T CB 0.198 69.023 68.868 -0.070 0.000 0.951 18 T HN 0.331 nan 8.240 nan 0.000 0.460 19 F N 2.332 122.216 119.950 -0.110 0.000 2.495 19 F HA 0.607 5.125 4.527 -0.016 0.000 0.327 19 F C 0.183 175.786 175.800 -0.329 0.000 1.103 19 F CA -1.094 56.697 58.000 -0.349 0.000 0.949 19 F CB 1.311 39.886 39.000 -0.708 0.000 1.142 19 F HN 0.296 nan 8.300 nan 0.000 0.457 20 I N 3.855 124.343 120.570 -0.136 0.000 2.382 20 I HA 0.347 4.507 4.170 -0.016 0.000 0.286 20 I C -1.106 174.955 176.117 -0.092 0.000 1.002 20 I CA -0.491 60.798 61.300 -0.019 0.000 1.135 20 I CB 1.063 39.138 38.000 0.124 0.000 1.288 20 I HN 0.354 nan 8.210 nan 0.000 0.448 21 F N 3.930 124.035 119.950 0.257 0.000 2.470 21 F HA 0.436 4.955 4.527 -0.014 0.000 0.329 21 F C 0.406 176.306 175.800 0.168 0.000 1.072 21 F CA -0.898 57.221 58.000 0.198 0.000 0.989 21 F CB 1.304 40.407 39.000 0.171 0.000 1.193 21 F HN 0.359 nan 8.300 nan 0.000 0.481 22 N N 0.930 119.783 118.700 0.254 0.000 2.690 22 N HA 0.356 5.086 4.740 -0.016 0.000 0.255 22 N C -0.318 175.075 175.510 -0.196 0.000 1.195 22 N CA -0.270 52.755 53.050 -0.042 0.000 0.790 22 N CB 0.973 39.387 38.487 -0.121 0.000 1.216 22 N HN 0.422 nan 8.380 nan 0.000 0.528 23 V N -0.963 118.860 119.914 -0.151 0.000 3.562 23 V HA 0.478 4.589 4.120 -0.016 0.000 0.270 23 V C 0.284 176.175 176.094 -0.339 0.000 1.418 23 V CA 0.203 62.374 62.300 -0.216 0.000 1.033 23 V CB -0.856 30.908 31.823 -0.099 0.000 0.820 23 V HN 0.332 nan 8.190 nan 0.000 0.441 24 H N 2.314 121.037 119.070 -0.577 0.000 2.732 24 H HA 0.702 5.250 4.556 -0.015 0.000 0.351 24 H C 0.876 176.068 175.328 -0.226 0.000 1.090 24 H CA 0.840 56.458 56.048 -0.717 0.000 1.431 24 H CB 1.101 30.584 29.762 -0.464 0.000 1.447 24 H HN 0.623 nan 8.280 nan 0.000 0.582 25 A N 3.248 126.138 122.820 0.116 0.000 2.462 25 A HA 0.205 4.516 4.320 -0.016 0.000 0.243 25 A C -0.105 177.504 177.584 0.041 0.000 1.076 25 A CA -0.441 51.673 52.037 0.128 0.000 0.773 25 A CB -0.001 19.097 19.000 0.163 0.000 1.010 25 A HN 0.571 nan 8.150 nan 0.000 0.493 26 L N 1.949 123.147 121.223 -0.041 0.000 2.417 26 L HA 0.296 4.626 4.340 -0.016 0.000 0.268 26 L C 0.690 177.555 176.870 -0.007 0.000 1.158 26 L CA 0.485 55.284 54.840 -0.068 0.000 0.819 26 L CB 0.529 42.508 42.059 -0.133 0.000 1.112 26 L HN 0.712 nan 8.230 nan 0.000 0.458 27 R N 2.551 123.057 120.500 0.009 0.000 2.229 27 R HA 0.505 4.836 4.340 -0.016 0.000 0.328 27 R C -0.538 175.792 176.300 0.050 0.000 1.009 27 R CA -0.265 55.869 56.100 0.056 0.000 0.864 27 R CB 0.897 31.238 30.300 0.069 0.000 1.085 27 R HN 0.830 nan 8.270 nan 0.000 0.453 28 T N -1.915 112.680 114.554 0.068 0.000 2.865 28 T HA 0.310 4.651 4.350 -0.016 0.000 0.294 28 T C 1.252 176.016 174.700 0.106 0.000 1.119 28 T CA -0.287 61.853 62.100 0.067 0.000 1.007 28 T CB 1.573 70.465 68.868 0.040 0.000 1.225 28 T HN 0.473 nan 8.240 nan 0.000 0.515 29 E N 0.596 120.865 120.200 0.115 0.000 2.147 29 E HA -0.150 4.191 4.350 -0.016 0.000 0.199 29 E C 2.248 178.897 176.600 0.082 0.000 1.005 29 E CA 2.354 58.843 56.400 0.149 0.000 0.810 29 E CB -1.077 28.696 29.700 0.121 0.000 0.736 29 E HN 0.685 nan 8.360 nan 0.000 0.460 30 S N -1.112 114.593 115.700 0.008 0.000 2.388 30 S HA -0.013 4.447 4.470 -0.016 0.000 0.223 30 S C 1.244 175.685 174.600 -0.266 0.000 1.034 30 S CA 0.937 59.105 58.200 -0.053 0.000 0.963 30 S CB 0.018 63.275 63.200 0.094 0.000 0.827 30 S HN 0.616 nan 8.310 nan 0.000 0.481 31 Q N 0.894 120.562 119.800 -0.221 0.000 2.322 31 Q HA 0.286 4.616 4.340 -0.016 0.000 0.265 31 Q C -1.733 174.184 176.000 -0.138 0.000 0.985 31 Q CA -0.689 55.004 55.803 -0.183 0.000 0.849 31 Q CB 0.572 29.282 28.738 -0.046 0.000 1.274 31 Q HN 0.432 nan 8.270 nan 0.000 0.449 32 H N 4.278 123.389 119.070 0.068 0.000 2.489 32 H HA 0.397 4.943 4.556 -0.016 0.000 0.343 32 H C -0.575 174.783 175.328 0.050 0.000 1.086 32 H CA -0.726 55.354 56.048 0.053 0.000 1.198 32 H CB 1.103 30.892 29.762 0.045 0.000 1.490 32 H HN 0.636 nan 8.280 nan 0.000 0.504 33 I N 4.349 125.024 120.570 0.176 0.000 2.312 33 I HA 0.014 4.175 4.170 -0.016 0.000 0.291 33 I C 1.360 177.526 176.117 0.080 0.000 1.031 33 I CA -0.152 61.214 61.300 0.111 0.000 1.293 33 I CB 1.015 39.081 38.000 0.109 0.000 1.403 33 I HN 0.440 nan 8.210 nan 0.000 0.484 34 L N 4.196 125.453 121.223 0.057 0.000 2.131 34 L HA 0.119 4.450 4.340 -0.016 0.000 0.206 34 L C 0.342 177.218 176.870 0.011 0.000 1.087 34 L CA 0.974 55.831 54.840 0.029 0.000 0.767 34 L CB -0.202 41.867 42.059 0.017 0.000 0.917 34 L HN 0.656 nan 8.230 nan 0.000 0.441 35 D N -0.995 119.405 120.400 0.000 0.000 2.706 35 D HA 0.311 4.942 4.640 -0.016 0.000 0.225 35 D C -1.448 174.827 176.300 -0.042 0.000 1.241 35 D CA -0.555 53.436 54.000 -0.016 0.000 0.784 35 D CB 1.601 42.381 40.800 -0.033 0.000 1.521 35 D HN 0.226 nan 8.370 nan 0.000 0.461 36 E N 0.365 120.542 120.200 -0.039 0.000 2.412 36 E HA 0.636 4.976 4.350 -0.016 0.000 0.279 36 E C -1.749 174.808 176.600 -0.072 0.000 0.984 36 E CA -1.033 55.303 56.400 -0.107 0.000 0.788 36 E CB 1.830 31.534 29.700 0.006 0.000 1.277 36 E HN 0.205 nan 8.360 nan 0.000 0.455 37 S N 1.934 117.537 115.700 -0.162 0.000 2.614 37 S HA 0.514 4.974 4.470 -0.016 0.000 0.275 37 S C -1.943 172.648 174.600 -0.015 0.000 1.161 37 S CA -0.802 57.366 58.200 -0.053 0.000 0.969 37 S CB 1.176 64.340 63.200 -0.061 0.000 1.059 37 S HN 0.564 nan 8.310 nan 0.000 0.482 38 L N 6.170 127.461 121.223 0.113 0.000 2.325 38 L HA 0.754 5.085 4.340 -0.016 0.000 0.281 38 L C -1.544 175.398 176.870 0.120 0.000 1.004 38 L CA -0.323 54.619 54.840 0.171 0.000 0.823 38 L CB 1.147 43.377 42.059 0.285 0.000 1.236 38 L HN 0.742 nan 8.230 nan 0.000 0.415 39 I N 5.838 126.468 120.570 0.100 0.000 2.466 39 I HA 0.490 4.650 4.170 -0.016 0.000 0.289 39 I C -0.688 175.485 176.117 0.092 0.000 1.026 39 I CA -0.968 60.383 61.300 0.085 0.000 1.078 39 I CB 2.080 40.121 38.000 0.069 0.000 1.249 39 I HN 0.405 nan 8.210 nan 0.000 0.429 40 V N 4.953 124.920 119.914 0.087 0.000 2.547 40 V HA 0.714 4.824 4.120 -0.016 0.000 0.299 40 V C -0.462 175.692 176.094 0.101 0.000 1.040 40 V CA 0.247 62.609 62.300 0.103 0.000 0.913 40 V CB 2.009 33.876 31.823 0.073 0.000 0.992 40 V HN 0.805 nan 8.190 nan 0.000 0.449 41 T N 8.187 122.825 114.554 0.140 0.000 2.881 41 T HA 0.516 4.856 4.350 -0.016 0.000 0.291 41 T C -2.921 171.879 174.700 0.166 0.000 0.990 41 T CA -0.878 61.294 62.100 0.121 0.000 0.976 41 T CB 1.655 70.580 68.868 0.096 0.000 0.970 41 T HN 0.766 nan 8.240 nan 0.000 0.438 42 P HA 0.294 nan 4.420 nan 0.000 0.274 42 P C -2.756 174.587 177.300 0.071 0.000 1.237 42 P CA -1.847 61.309 63.100 0.092 0.000 0.793 42 P CB -0.413 31.337 31.700 0.083 0.000 0.977 43 P HA 0.161 nan 4.420 nan 0.000 0.263 43 P C -0.362 176.944 177.300 0.010 0.000 1.195 43 P CA 0.826 63.946 63.100 0.033 0.000 0.762 43 P CB 0.284 32.004 31.700 0.033 0.000 0.799 44 I N 1.379 121.937 120.570 -0.021 0.000 2.569 44 I HA 0.265 4.425 4.170 -0.016 0.000 0.296 44 I C 0.861 176.962 176.117 -0.027 0.000 1.028 44 I CA -1.212 60.057 61.300 -0.051 0.000 1.082 44 I CB 2.175 40.080 38.000 -0.159 0.000 1.264 44 I HN 0.314 nan 8.210 nan 0.000 0.429 45 E N 5.689 125.882 120.200 -0.012 0.000 2.465 45 E HA 0.179 4.519 4.350 -0.016 0.000 0.260 45 E C -1.273 175.336 176.600 0.015 0.000 0.980 45 E CA 0.295 56.699 56.400 0.007 0.000 0.927 45 E CB 0.909 30.613 29.700 0.007 0.000 0.934 45 E HN 0.446 nan 8.360 nan 0.000 0.459 46 I N 3.551 124.146 120.570 0.040 0.000 2.686 46 I HA 0.308 4.468 4.170 -0.016 0.000 0.295 46 I C -1.268 174.901 176.117 0.086 0.000 1.114 46 I CA -0.595 60.749 61.300 0.073 0.000 1.038 46 I CB 1.684 39.740 38.000 0.093 0.000 1.238 46 I HN 0.601 nan 8.210 nan 0.000 0.420 47 E N 7.050 127.318 120.200 0.113 0.000 2.246 47 E HA 0.248 4.588 4.350 -0.016 0.000 0.266 47 E C -1.489 175.217 176.600 0.175 0.000 0.880 47 E CA -0.600 55.872 56.400 0.120 0.000 0.762 47 E CB 1.882 31.642 29.700 0.100 0.000 1.180 47 E HN 0.656 nan 8.360 nan 0.000 0.416 48 E N 4.506 124.777 120.200 0.118 0.000 2.283 48 E HA 0.349 4.690 4.350 -0.016 0.000 0.278 48 E C -1.151 175.564 176.600 0.191 0.000 1.027 48 E CA -0.419 56.019 56.400 0.065 0.000 0.843 48 E CB 0.544 30.196 29.700 -0.079 0.000 1.062 48 E HN 0.371 nan 8.360 nan 0.000 0.401 49 F N 0.464 120.432 119.950 0.029 0.000 2.662 49 F HA 0.680 5.197 4.527 -0.015 0.000 0.312 49 F C -1.248 174.613 175.800 0.101 0.000 1.113 49 F CA -0.906 57.130 58.000 0.061 0.000 0.951 49 F CB 1.441 40.487 39.000 0.077 0.000 1.344 49 F HN 0.168 nan 8.300 nan 0.000 0.462 50 S N 0.474 116.258 115.700 0.140 0.000 2.570 50 S HA 0.580 5.040 4.470 -0.016 0.000 0.286 50 S C -1.414 173.415 174.600 0.382 0.000 1.099 50 S CA -0.556 57.677 58.200 0.055 0.000 0.913 50 S CB 1.113 64.309 63.200 -0.007 0.000 1.085 50 S HN 0.500 nan 8.310 nan 0.000 0.480 51 Y N 2.056 122.530 120.300 0.290 0.000 2.335 51 Y HA 0.144 4.685 4.550 -0.015 0.000 0.348 51 Y C 1.972 177.962 175.900 0.150 0.000 1.280 51 Y CA -0.974 57.268 58.100 0.236 0.000 1.504 51 Y CB 0.016 38.612 38.460 0.225 0.000 1.366 51 Y HN 0.598 nan 8.280 nan 0.000 0.621 52 N N 0.193 119.063 118.700 0.283 0.000 2.137 52 N HA -0.195 4.535 4.740 -0.016 0.000 0.190 52 N C 1.784 177.391 175.510 0.162 0.000 1.017 52 N CA 1.727 54.880 53.050 0.171 0.000 0.859 52 N CB -0.596 37.956 38.487 0.108 0.000 1.002 52 N HN 0.622 nan 8.380 nan 0.000 0.428 53 S N -0.828 114.991 115.700 0.198 0.000 2.423 53 S HA 0.039 4.500 4.470 -0.016 0.000 0.231 53 S C 1.625 176.305 174.600 0.134 0.000 1.014 53 S CA 0.870 59.173 58.200 0.172 0.000 0.965 53 S CB -0.652 62.674 63.200 0.211 0.000 0.785 53 S HN 0.494 nan 8.310 nan 0.000 0.495 54 G N 1.446 110.319 108.800 0.122 0.000 2.198 54 G HA2 -0.282 3.668 3.960 -0.016 0.000 0.260 54 G HA3 -0.282 3.668 3.960 -0.016 0.000 0.260 54 G C 0.492 175.383 174.900 -0.015 0.000 1.025 54 G CA 0.757 45.883 45.100 0.044 0.000 0.769 54 G HN 1.217 nan 8.290 nan 0.000 0.507 55 T N -2.499 112.043 114.554 -0.020 0.000 3.223 55 T HA 0.614 4.954 4.350 -0.016 0.000 0.259 55 T C 0.521 175.098 174.700 -0.205 0.000 1.015 55 T CA 0.788 62.839 62.100 -0.081 0.000 0.908 55 T CB 0.252 69.101 68.868 -0.032 0.000 1.054 55 T HN 1.628 nan 8.240 nan 0.000 0.567 56 S N 0.187 115.689 115.700 -0.330 0.000 2.552 56 S HA 0.637 5.097 4.470 -0.016 0.000 0.272 56 S C -1.309 172.850 174.600 -0.735 0.000 1.150 56 S CA -1.362 56.467 58.200 -0.618 0.000 0.849 56 S CB 1.546 64.167 63.200 -0.965 0.000 1.113 56 S HN 0.353 nan 8.310 nan 0.000 0.458 57 R N 0.856 120.910 120.500 -0.743 0.000 2.337 57 R HA 0.570 4.900 4.340 -0.016 0.000 0.319 57 R C -1.557 174.281 176.300 -0.770 0.000 0.954 57 R CA -0.330 55.388 56.100 -0.637 0.000 0.840 57 R CB 0.836 30.882 30.300 -0.424 0.000 1.164 57 R HN 0.540 nan 8.270 nan 0.000 0.472 58 F N 2.076 121.651 119.950 -0.626 0.000 2.425 58 F HA 0.445 4.962 4.527 -0.016 0.000 0.331 58 F C 0.525 176.081 175.800 -0.407 0.000 1.085 58 F CA -0.975 56.665 58.000 -0.600 0.000 1.028 58 F CB 1.701 40.046 39.000 -1.092 0.000 1.177 58 F HN 0.116 nan 8.300 nan 0.000 0.487 59 V N 0.859 120.841 119.914 0.113 0.000 2.628 59 V HA 0.849 4.959 4.120 -0.016 0.000 0.306 59 V C -0.826 175.465 176.094 0.328 0.000 1.045 59 V CA -1.041 61.384 62.300 0.208 0.000 0.905 59 V CB 1.746 33.703 31.823 0.223 0.000 0.997 59 V HN 0.879 nan 8.190 nan 0.000 0.436 60 R N 4.126 124.813 120.500 0.311 0.000 2.750 60 R HA 0.966 5.296 4.340 -0.016 0.000 0.281 60 R C -1.450 174.944 176.300 0.156 0.000 0.972 60 R CA -0.895 55.347 56.100 0.237 0.000 0.912 60 R CB 2.089 32.529 30.300 0.233 0.000 1.187 60 R HN 0.919 nan 8.270 nan 0.000 0.464 61 L N -1.859 119.437 121.223 0.123 0.000 2.568 61 L HA 0.644 4.974 4.340 -0.016 0.000 0.257 61 L C -1.461 175.460 176.870 0.085 0.000 1.024 61 L CA -1.059 53.819 54.840 0.064 0.000 0.854 61 L CB 2.017 44.073 42.059 -0.004 0.000 1.460 61 L HN 0.837 nan 8.230 nan 0.000 0.409 62 K N 1.005 121.429 120.400 0.041 0.000 2.324 62 K HA 0.988 5.298 4.320 -0.016 0.000 0.253 62 K C -1.159 175.478 176.600 0.061 0.000 0.932 62 K CA -0.635 55.697 56.287 0.074 0.000 0.799 62 K CB 2.340 34.855 32.500 0.025 0.000 1.154 62 K HN 0.982 nan 8.250 nan 0.000 0.425 63 A N 1.746 124.661 122.820 0.160 0.000 2.350 63 A HA 0.563 4.873 4.320 -0.016 0.000 0.324 63 A C -0.156 177.524 177.584 0.161 0.000 1.118 63 A CA -0.778 51.357 52.037 0.162 0.000 0.783 63 A CB 1.182 20.379 19.000 0.329 0.000 1.236 63 A HN 0.851 nan 8.150 nan 0.000 0.457 64 T N -0.798 113.833 114.554 0.127 0.000 2.849 64 T HA 0.636 4.976 4.350 -0.016 0.000 0.284 64 T C 0.529 175.303 174.700 0.124 0.000 1.004 64 T CA 0.171 62.332 62.100 0.103 0.000 1.021 64 T CB 0.493 69.406 68.868 0.075 0.000 1.013 64 T HN 1.304 nan 8.240 nan 0.000 0.527 65 E N 0.816 121.073 120.200 0.094 0.000 2.436 65 E HA 0.146 4.486 4.350 -0.016 0.000 0.262 65 E C 0.740 177.398 176.600 0.097 0.000 1.063 65 E CA -0.234 56.222 56.400 0.092 0.000 0.944 65 E CB -0.596 29.142 29.700 0.065 0.000 0.950 65 E HN 0.750 nan 8.360 nan 0.000 0.444 66 N N -0.065 118.694 118.700 0.099 0.000 2.727 66 N HA -0.155 4.575 4.740 -0.016 0.000 0.249 66 N C 0.065 175.637 175.510 0.104 0.000 1.048 66 N CA 1.583 54.687 53.050 0.091 0.000 0.714 66 N CB -1.924 36.604 38.487 0.068 0.000 0.959 66 N HN 1.161 nan 8.380 nan 0.000 0.544 67 T N -4.023 110.615 114.554 0.141 0.000 2.907 67 T HA 0.787 5.127 4.350 -0.016 0.000 0.290 67 T C 0.227 175.038 174.700 0.184 0.000 1.066 67 T CA -0.231 61.964 62.100 0.158 0.000 1.012 67 T CB 2.979 71.956 68.868 0.182 0.000 1.184 67 T HN 0.227 nan 8.240 nan 0.000 0.522 68 T N -0.171 114.487 114.554 0.173 0.000 2.900 68 T HA 0.786 5.127 4.350 -0.016 0.000 0.295 68 T C -0.973 173.857 174.700 0.217 0.000 1.044 68 T CA -0.923 61.259 62.100 0.136 0.000 0.995 68 T CB 1.349 70.250 68.868 0.055 0.000 1.072 68 T HN 1.122 nan 8.240 nan 0.000 0.473 69 F N -0.470 119.536 119.950 0.093 0.000 2.645 69 F HA 0.881 5.399 4.527 -0.015 0.000 0.310 69 F C -0.606 175.233 175.800 0.064 0.000 1.102 69 F CA -1.041 56.998 58.000 0.066 0.000 0.952 69 F CB 1.455 40.483 39.000 0.047 0.000 1.326 69 F HN 0.803 nan 8.300 nan 0.000 0.456 73 Y N 3.489 123.693 120.300 -0.159 0.000 2.376 73 Y HA 0.747 5.287 4.550 -0.017 0.000 0.340 73 Y C -0.562 175.282 175.900 -0.092 0.000 0.965 73 Y CA -0.099 57.910 58.100 -0.151 0.000 1.078 73 Y CB 2.114 40.442 38.460 -0.220 0.000 1.193 73 Y HN 0.614 nan 8.280 nan 0.000 0.452 74 T N 4.793 118.930 114.554 -0.694 0.000 2.912 74 T HA 0.905 5.246 4.350 -0.016 0.000 0.299 74 T C -1.364 172.891 174.700 -0.742 0.000 1.052 74 T CA -0.553 61.260 62.100 -0.479 0.000 0.996 74 T CB 1.447 70.251 68.868 -0.108 0.000 1.070 74 T HN 0.863 nan 8.240 nan 0.000 0.465 75 A N 1.770 124.268 122.820 -0.535 0.000 2.604 75 A HA 0.840 5.150 4.320 -0.016 0.000 0.295 75 A C -0.432 177.034 177.584 -0.196 0.000 1.067 75 A CA -1.031 50.785 52.037 -0.370 0.000 0.683 75 A CB 1.309 20.088 19.000 -0.368 0.000 1.281 75 A HN 0.874 nan 8.150 nan 0.000 0.407 76 T N -0.638 113.849 114.554 -0.111 0.000 2.779 76 T HA 0.705 5.045 4.350 -0.016 0.000 0.280 76 T C -0.585 174.112 174.700 -0.005 0.000 0.987 76 T CA -0.638 61.428 62.100 -0.056 0.000 0.966 76 T CB 1.027 69.864 68.868 -0.052 0.000 0.933 76 T HN 1.064 nan 8.240 nan 0.000 0.442 77 V N 2.386 122.322 119.914 0.036 0.000 2.709 77 V HA 0.465 4.575 4.120 -0.016 0.000 0.308 77 V C -1.038 175.132 176.094 0.127 0.000 1.062 77 V CA -0.994 61.357 62.300 0.086 0.000 0.901 77 V CB 2.178 34.051 31.823 0.083 0.000 1.003 77 V HN 0.895 nan 8.190 nan 0.000 0.425 78 D N 2.543 123.014 120.400 0.119 0.000 2.193 78 D HA 0.620 5.250 4.640 -0.016 0.000 0.244 78 D C 0.140 176.505 176.300 0.108 0.000 1.064 78 D CA 0.053 54.120 54.000 0.111 0.000 0.845 78 D CB 2.051 42.916 40.800 0.108 0.000 1.148 78 D HN 0.792 nan 8.370 nan 0.000 0.464 79 T N -1.692 112.973 114.554 0.185 0.000 2.908 79 T HA 0.799 5.139 4.350 -0.016 0.000 0.290 79 T C -0.295 174.536 174.700 0.219 0.000 1.034 79 T CA -0.818 61.401 62.100 0.199 0.000 1.010 79 T CB 1.506 70.564 68.868 0.318 0.000 1.068 79 T HN 0.371 nan 8.240 nan 0.000 0.481 80 Q N 0.820 120.751 119.800 0.219 0.000 2.372 80 Q HA 0.706 5.037 4.340 -0.016 0.000 0.273 80 Q C -1.278 174.897 176.000 0.292 0.000 1.078 80 Q CA -1.258 54.638 55.803 0.154 0.000 0.806 80 Q CB 1.745 30.499 28.738 0.026 0.000 1.332 80 Q HN 1.140 nan 8.270 nan 0.000 0.435 81 Y N -1.293 119.051 120.300 0.074 0.000 2.576 81 Y HA 0.822 5.362 4.550 -0.016 0.000 0.346 81 Y C -0.408 175.410 175.900 -0.137 0.000 1.018 81 Y CA -1.407 56.626 58.100 -0.112 0.000 1.050 81 Y CB 1.890 40.103 38.460 -0.412 0.000 1.280 81 Y HN 0.572 nan 8.280 nan 0.000 0.474 82 K N 1.774 122.160 120.400 -0.023 0.000 2.156 82 K HA 0.671 4.981 4.320 -0.016 0.000 0.254 82 K C -1.493 175.092 176.600 -0.025 0.000 0.950 82 K CA -1.189 55.052 56.287 -0.076 0.000 0.849 82 K CB 2.620 35.083 32.500 -0.062 0.000 1.100 82 K HN 0.565 nan 8.250 nan 0.000 0.434 83 V N 4.523 124.394 119.914 -0.071 0.000 2.347 83 V HA 0.377 4.487 4.120 -0.016 0.000 0.280 83 V C -0.212 175.809 176.094 -0.122 0.000 1.021 83 V CA -0.641 61.602 62.300 -0.096 0.000 0.847 83 V CB 0.752 32.504 31.823 -0.119 0.000 0.990 83 V HN 0.602 nan 8.190 nan 0.000 0.444 84 I N 3.416 123.897 120.570 -0.149 0.000 2.406 84 I HA 0.343 4.503 4.170 -0.016 0.000 0.290 84 I C -0.208 175.789 176.117 -0.199 0.000 0.999 84 I CA -0.663 60.546 61.300 -0.153 0.000 1.124 84 I CB 1.898 39.813 38.000 -0.141 0.000 1.289 84 I HN 0.500 nan 8.210 nan 0.000 0.441 85 D N 5.803 126.105 120.400 -0.163 0.000 2.450 85 D HA -0.009 4.621 4.640 -0.016 0.000 0.247 85 D C 0.369 176.553 176.300 -0.194 0.000 1.162 85 D CA 0.537 54.435 54.000 -0.170 0.000 0.879 85 D CB 1.025 41.757 40.800 -0.114 0.000 1.163 85 D HN 0.385 nan 8.370 nan 0.000 0.472 86 Q N 3.346 122.995 119.800 -0.253 0.000 2.194 86 Q HA 0.124 4.454 4.340 -0.016 0.000 0.214 86 Q C 1.472 177.405 176.000 -0.111 0.000 0.838 86 Q CA -0.127 55.540 55.803 -0.227 0.000 0.972 86 Q CB 0.357 28.829 28.738 -0.444 0.000 1.131 86 Q HN 0.530 nan 8.270 nan 0.000 0.498 87 R N 0.494 120.939 120.500 -0.093 0.000 2.127 87 R HA -0.096 4.234 4.340 -0.016 0.000 0.238 87 R C 1.246 177.532 176.300 -0.024 0.000 1.134 87 R CA 1.025 57.098 56.100 -0.044 0.000 0.975 87 R CB 0.269 30.544 30.300 -0.041 0.000 0.865 87 R HN 0.141 nan 8.270 nan 0.000 0.447 88 Q N 0.340 120.120 119.800 -0.033 0.000 2.220 88 Q HA 0.048 4.378 4.340 -0.016 0.000 0.205 88 Q C -0.389 175.601 176.000 -0.017 0.000 0.865 88 Q CA 0.300 56.090 55.803 -0.022 0.000 0.960 88 Q CB 0.999 29.721 28.738 -0.026 0.000 1.097 88 Q HN 0.180 nan 8.270 nan 0.000 0.493 89 E N 1.274 121.466 120.200 -0.013 0.000 1.972 89 E HA 0.080 4.420 4.350 -0.016 0.000 0.292 89 E C 0.821 177.433 176.600 0.019 0.000 1.193 89 E CA -0.009 56.390 56.400 -0.001 0.000 1.228 89 E CB -0.041 29.663 29.700 0.007 0.000 1.167 89 E HN 0.309 nan 8.360 nan 0.000 0.479 90 L N -0.001 121.230 121.223 0.013 0.000 2.416 90 L HA 0.088 4.418 4.340 -0.016 0.000 0.216 90 L C 0.644 177.527 176.870 0.022 0.000 1.098 90 L CA 0.704 55.556 54.840 0.020 0.000 0.840 90 L CB 0.298 42.366 42.059 0.015 0.000 0.981 90 L HN 0.026 nan 8.230 nan 0.000 0.462 91 E N 0.171 120.381 120.200 0.017 0.000 2.340 91 E HA 0.259 4.600 4.350 -0.016 0.000 0.273 91 E C -0.546 176.064 176.600 0.016 0.000 0.891 91 E CA -0.380 56.032 56.400 0.020 0.000 0.757 91 E CB 1.946 31.657 29.700 0.018 0.000 1.231 91 E HN -0.048 nan 8.360 nan 0.000 0.439 92 T N -1.824 112.743 114.554 0.022 0.000 2.932 92 T HA 0.158 4.499 4.350 -0.016 0.000 0.312 92 T C 0.745 175.459 174.700 0.024 0.000 1.071 92 T CA -0.690 61.424 62.100 0.023 0.000 1.128 92 T CB 0.293 69.180 68.868 0.033 0.000 0.984 92 T HN 0.161 nan 8.240 nan 0.000 0.549 93 V N 5.576 125.506 119.914 0.026 0.000 2.557 93 V HA 0.127 4.237 4.120 -0.016 0.000 0.301 93 V C -1.661 174.463 176.094 0.050 0.000 1.026 93 V CA -1.155 61.169 62.300 0.040 0.000 1.137 93 V CB -0.501 31.364 31.823 0.070 0.000 0.917 93 V HN 0.847 nan 8.190 nan 0.000 0.484 94 P HA 0.019 nan 4.420 nan 0.000 0.264 94 P C 1.072 178.397 177.300 0.043 0.000 1.183 94 P CA 0.092 63.214 63.100 0.035 0.000 0.763 94 P CB 0.530 32.248 31.700 0.030 0.000 0.807 95 V N 3.649 123.584 119.914 0.034 0.000 2.380 95 V HA -0.236 3.874 4.120 -0.016 0.000 0.251 95 V C 2.291 178.411 176.094 0.043 0.000 1.063 95 V CA 2.417 64.739 62.300 0.036 0.000 1.055 95 V CB -1.140 30.695 31.823 0.019 0.000 0.657 95 V HN 0.557 nan 8.190 nan 0.000 0.455 96 V N -1.997 117.940 119.914 0.038 0.000 2.594 96 V HA -0.178 3.932 4.120 -0.016 0.000 0.253 96 V C 1.793 177.913 176.094 0.043 0.000 1.069 96 V CA 2.248 64.571 62.300 0.039 0.000 1.082 96 V CB -0.702 31.140 31.823 0.031 0.000 0.680 96 V HN 0.483 nan 8.190 nan 0.000 0.469 97 D N 0.090 120.518 120.400 0.047 0.000 2.354 97 D HA 0.276 4.906 4.640 -0.016 0.000 0.209 97 D C 0.851 177.191 176.300 0.068 0.000 1.015 97 D CA 0.113 54.145 54.000 0.053 0.000 0.867 97 D CB 0.102 40.932 40.800 0.050 0.000 0.933 97 D HN 0.426 nan 8.370 nan 0.000 0.520 98 L N 1.896 123.161 121.223 0.070 0.000 2.453 98 L HA 0.028 4.358 4.340 -0.016 0.000 0.272 98 L C 0.522 177.427 176.870 0.059 0.000 1.182 98 L CA -0.249 54.633 54.840 0.069 0.000 0.858 98 L CB 0.460 42.550 42.059 0.052 0.000 1.120 98 L HN -0.217 nan 8.230 nan 0.000 0.474 99 D N 2.317 122.749 120.400 0.053 0.000 2.449 99 D HA -0.015 4.615 4.640 -0.016 0.000 0.236 99 D C 1.127 177.468 176.300 0.068 0.000 1.149 99 D CA 0.535 54.572 54.000 0.062 0.000 0.878 99 D CB 1.238 42.081 40.800 0.072 0.000 1.198 99 D HN 0.720 nan 8.370 nan 0.000 0.446 100 G N 1.743 110.588 108.800 0.075 0.000 2.475 100 G HA2 -0.289 3.662 3.960 -0.016 0.000 0.220 100 G HA3 -0.289 3.662 3.960 -0.016 0.000 0.220 100 G C 1.016 175.977 174.900 0.102 0.000 1.125 100 G CA 0.959 46.106 45.100 0.080 0.000 0.755 100 G HN 0.644 nan 8.290 nan 0.000 0.565 101 D N 0.373 120.848 120.400 0.126 0.000 2.347 101 D HA -0.044 4.587 4.640 -0.016 0.000 0.215 101 D C 2.052 178.539 176.300 0.311 0.000 0.976 101 D CA 0.144 54.258 54.000 0.191 0.000 0.884 101 D CB -0.114 40.805 40.800 0.198 0.000 0.915 101 D HN 0.305 nan 8.370 nan 0.000 0.526 102 I N 0.859 121.560 120.570 0.218 0.000 2.703 102 I HA -0.081 4.079 4.170 -0.016 0.000 0.259 102 I C 2.448 178.758 176.117 0.321 0.000 1.151 102 I CA 0.035 61.486 61.300 0.251 0.000 1.470 102 I CB -0.564 37.293 38.000 -0.238 0.000 1.112 102 I HN -0.028 nan 8.210 nan 0.000 0.437 103 I N 2.019 122.707 120.570 0.197 0.000 2.194 103 I HA -0.202 3.958 4.170 -0.016 0.000 0.246 103 I C -0.146 176.145 176.117 0.289 0.000 1.093 103 I CA 1.886 63.314 61.300 0.213 0.000 1.355 103 I CB -2.615 35.503 38.000 0.197 0.000 1.046 103 I HN 0.133 nan 8.210 nan 0.000 0.413 104 P HA -0.156 nan 4.420 nan 0.000 0.219 104 P C 1.491 178.763 177.300 -0.047 0.000 1.146 104 P CA 1.322 64.416 63.100 -0.011 0.000 0.808 104 P CB -0.210 31.262 31.700 -0.380 0.000 0.779 105 F N -1.863 118.261 119.950 0.289 0.000 2.804 105 F HA 0.105 4.622 4.527 -0.016 0.000 0.303 105 F C 1.781 177.706 175.800 0.208 0.000 1.154 105 F CA 0.469 58.642 58.000 0.289 0.000 1.401 105 F CB -0.863 38.392 39.000 0.425 0.000 1.106 105 F HN -0.140 nan 8.300 nan 0.000 0.568 106 L N -1.463 119.881 121.223 0.202 0.000 2.509 106 L HA 0.083 4.413 4.340 -0.016 0.000 0.222 106 L C 0.110 176.840 176.870 -0.233 0.000 1.123 106 L CA 0.135 54.934 54.840 -0.068 0.000 0.856 106 L CB -0.144 41.739 42.059 -0.294 0.000 0.985 106 L HN -0.070 nan 8.230 nan 0.000 0.456 107 F N -0.008 119.971 119.950 0.048 0.000 2.399 107 F HA 0.381 4.898 4.527 -0.016 0.000 0.328 107 F C -1.833 173.974 175.800 0.012 0.000 1.084 107 F CA -2.804 55.202 58.000 0.010 0.000 1.053 107 F CB 0.067 39.048 39.000 -0.031 0.000 1.209 107 F HN -0.298 nan 8.300 nan 0.000 0.502 108 P HA 0.143 nan 4.420 nan 0.000 0.269 108 P C -0.864 176.471 177.300 0.060 0.000 1.215 108 P CA -0.170 62.981 63.100 0.085 0.000 0.780 108 P CB 0.798 32.527 31.700 0.047 0.000 0.898 109 S N 0.886 116.594 115.700 0.013 0.000 2.811 109 S HA 0.524 4.984 4.470 -0.016 0.000 0.311 109 S C 1.063 175.577 174.600 -0.143 0.000 1.152 109 S CA -0.674 57.501 58.200 -0.042 0.000 0.864 109 S CB 1.525 64.728 63.200 0.006 0.000 1.226 109 S HN 0.238 nan 8.310 nan 0.000 0.541 110 R N 0.327 120.674 120.500 -0.256 0.000 2.112 110 R HA -0.114 4.217 4.340 -0.016 0.000 0.242 110 R C 1.021 176.964 176.300 -0.595 0.000 1.137 110 R CA 2.226 58.030 56.100 -0.494 0.000 0.944 110 R CB -1.382 28.466 30.300 -0.754 0.000 0.857 110 R HN 0.802 nan 8.270 nan 0.000 0.435 111 Y N -1.759 118.387 120.300 -0.256 0.000 2.457 111 Y HA 0.270 4.811 4.550 -0.015 0.000 0.263 111 Y C 0.059 175.799 175.900 -0.266 0.000 1.164 111 Y CA -0.547 57.317 58.100 -0.392 0.000 1.274 111 Y CB 0.356 38.210 38.460 -1.009 0.000 1.097 111 Y HN -0.001 nan 8.280 nan 0.000 0.523 112 C N 1.060 120.329 119.300 -0.051 0.000 3.328 112 C HA 0.299 4.749 4.460 -0.016 0.000 0.230 112 C C -0.025 174.980 174.990 0.026 0.000 1.232 112 C CA -1.155 57.883 59.018 0.034 0.000 1.431 112 C CB -0.738 27.051 27.740 0.081 0.000 1.818 112 C HN 0.252 nan 8.230 nan 0.000 0.484 113 Q N 0.848 120.667 119.800 0.032 0.000 3.184 113 Q HA 0.092 4.423 4.340 -0.016 0.000 0.288 113 Q C 1.506 177.527 176.000 0.035 0.000 1.412 113 Q CA -0.100 55.700 55.803 -0.005 0.000 0.991 113 Q CB 0.118 28.808 28.738 -0.081 0.000 1.688 113 Q HN 0.843 nan 8.270 nan 0.000 0.554 114 S N -0.012 115.711 115.700 0.037 0.000 2.419 114 S HA -0.212 4.249 4.470 -0.016 0.000 0.233 114 S C 1.406 176.021 174.600 0.025 0.000 1.016 114 S CA 1.202 59.426 58.200 0.040 0.000 0.974 114 S CB -0.108 63.111 63.200 0.031 0.000 0.786 114 S HN 0.678 nan 8.310 nan 0.000 0.492 115 D N 1.834 122.239 120.400 0.008 0.000 2.264 115 D HA -0.137 4.494 4.640 -0.016 0.000 0.208 115 D C 1.395 177.693 176.300 -0.004 0.000 0.966 115 D CA 0.843 54.841 54.000 -0.003 0.000 0.864 115 D CB -0.312 40.483 40.800 -0.009 0.000 0.933 115 D HN 0.452 nan 8.370 nan 0.000 0.499 116 K N -0.252 120.148 120.400 0.001 0.000 2.404 116 K HA 0.237 4.547 4.320 -0.016 0.000 0.194 116 K C 1.262 177.944 176.600 0.138 0.000 1.023 116 K CA -0.040 56.264 56.287 0.028 0.000 1.094 116 K CB 0.766 33.203 32.500 -0.106 0.000 0.841 116 K HN 0.194 nan 8.250 nan 0.000 0.523 117 L N 0.001 121.290 121.223 0.109 0.000 3.069 117 L HA 0.074 4.404 4.340 -0.016 0.000 0.271 117 L C 2.405 179.314 176.870 0.064 0.000 1.201 117 L CA 0.005 54.907 54.840 0.103 0.000 1.015 117 L CB 0.212 42.333 42.059 0.103 0.000 1.371 117 L HN 0.069 nan 8.230 nan 0.000 0.574 118 Q N 1.150 120.981 119.800 0.052 0.000 2.030 118 Q HA -0.246 4.084 4.340 -0.016 0.000 0.204 118 Q C 2.075 178.116 176.000 0.068 0.000 0.986 118 Q CA 2.151 57.981 55.803 0.046 0.000 0.843 118 Q CB -0.476 28.272 28.738 0.016 0.000 0.904 118 Q HN 0.468 nan 8.270 nan 0.000 0.420 119 K N -0.242 120.190 120.400 0.054 0.000 2.025 119 K HA 0.033 4.344 4.320 -0.016 0.000 0.207 119 K C 2.322 178.957 176.600 0.060 0.000 1.049 119 K CA 1.206 57.534 56.287 0.067 0.000 0.933 119 K CB -0.294 32.230 32.500 0.041 0.000 0.714 119 K HN 0.467 nan 8.250 nan 0.000 0.438 120 L N 0.889 122.122 121.223 0.017 0.000 1.989 120 L HA -0.230 4.101 4.340 -0.016 0.000 0.211 120 L C 2.385 179.205 176.870 -0.083 0.000 1.071 120 L CA 1.747 56.556 54.840 -0.053 0.000 0.749 120 L CB -0.397 41.622 42.059 -0.067 0.000 0.890 120 L HN 0.144 nan 8.230 nan 0.000 0.431 121 A N -1.016 121.811 122.820 0.012 0.000 1.908 121 A HA -0.320 3.990 4.320 -0.016 0.000 0.218 121 A C 2.187 179.834 177.584 0.104 0.000 1.181 121 A CA 1.958 54.063 52.037 0.114 0.000 0.627 121 A CB -1.238 17.846 19.000 0.140 0.000 0.818 121 A HN 0.687 nan 8.150 nan 0.000 0.445 122 Y N 0.836 121.132 120.300 -0.007 0.000 2.181 122 Y HA -0.157 4.383 4.550 -0.016 0.000 0.288 122 Y C 2.750 178.609 175.900 -0.069 0.000 1.146 122 Y CA 2.937 61.027 58.100 -0.016 0.000 1.164 122 Y CB -0.507 37.944 38.460 -0.015 0.000 0.982 122 Y HN 0.343 nan 8.280 nan 0.000 0.515 123 K N 0.361 120.685 120.400 -0.127 0.000 2.057 123 K HA -0.126 4.184 4.320 -0.016 0.000 0.207 123 K C 1.830 178.212 176.600 -0.364 0.000 1.049 123 K CA 1.858 58.015 56.287 -0.217 0.000 0.931 123 K CB -0.697 31.732 32.500 -0.119 0.000 0.714 123 K HN 0.490 nan 8.250 nan 0.000 0.440 124 E N -1.334 118.560 120.200 -0.510 0.000 2.112 124 E HA 0.051 4.392 4.350 -0.016 0.000 0.190 124 E C 1.119 177.129 176.600 -0.983 0.000 0.979 124 E CA 1.080 56.934 56.400 -0.911 0.000 0.814 124 E CB 0.107 28.884 29.700 -1.538 0.000 0.762 124 E HN 0.685 nan 8.360 nan 0.000 0.460 125 F N -1.388 118.427 119.950 -0.225 0.000 2.817 125 F HA 0.314 4.832 4.527 -0.016 0.000 0.333 125 F C 1.973 177.652 175.800 -0.202 0.000 1.085 125 F CA 0.043 57.937 58.000 -0.178 0.000 1.170 125 F CB -0.055 38.858 39.000 -0.145 0.000 1.066 125 F HN -0.044 nan 8.300 nan 0.000 0.564 126 G N 0.654 109.309 108.800 -0.241 0.000 2.509 126 G HA2 -0.172 3.778 3.960 -0.016 0.000 0.218 126 G HA3 -0.172 3.778 3.960 -0.016 0.000 0.218 126 G C 1.540 176.286 174.900 -0.256 0.000 1.124 126 G CA 0.536 45.416 45.100 -0.366 0.000 0.776 126 G HN 0.263 nan 8.290 nan 0.000 0.547 127 K N -0.377 119.885 120.400 -0.231 0.000 2.426 127 K HA 0.234 4.544 4.320 -0.016 0.000 0.193 127 K C 0.271 176.850 176.600 -0.034 0.000 1.028 127 K CA -0.253 55.964 56.287 -0.116 0.000 1.047 127 K CB 0.408 32.836 32.500 -0.121 0.000 0.821 127 K HN 0.287 nan 8.250 nan 0.000 0.513 128 I N 1.971 122.534 120.570 -0.011 0.000 2.517 128 I HA -0.061 4.099 4.170 -0.016 0.000 0.285 128 I C 1.790 177.922 176.117 0.026 0.000 1.106 128 I CA 0.023 61.336 61.300 0.021 0.000 1.402 128 I CB 1.167 39.194 38.000 0.045 0.000 1.399 128 I HN 0.263 nan 8.210 nan 0.000 0.535 129 E N 5.934 126.151 120.200 0.028 0.000 2.033 129 E HA -0.127 4.213 4.350 -0.016 0.000 0.189 129 E C 1.105 177.727 176.600 0.036 0.000 0.979 129 E CA 0.779 57.198 56.400 0.031 0.000 0.802 129 E CB -0.150 29.567 29.700 0.028 0.000 0.763 129 E HN 0.711 nan 8.360 nan 0.000 0.449 130 N N 0.852 119.577 118.700 0.042 0.000 2.475 130 N HA 0.045 4.775 4.740 -0.016 0.000 0.267 130 N C 1.151 176.695 175.510 0.055 0.000 1.169 130 N CA 0.353 53.436 53.050 0.055 0.000 0.947 130 N CB 1.720 40.252 38.487 0.076 0.000 1.061 130 N HN 0.077 nan 8.380 nan 0.000 0.466 131 V N 4.841 124.791 119.914 0.059 0.000 2.343 131 V HA -0.245 3.866 4.120 -0.016 0.000 0.247 131 V C 1.843 177.970 176.094 0.056 0.000 1.051 131 V CA 1.525 63.852 62.300 0.045 0.000 1.036 131 V CB -1.105 30.743 31.823 0.042 0.000 0.654 131 V HN 0.752 nan 8.190 nan 0.000 0.451 132 Y N 1.549 121.850 120.300 0.002 0.000 2.145 132 Y HA -0.255 4.284 4.550 -0.017 0.000 0.286 132 Y C 2.741 178.652 175.900 0.018 0.000 1.145 132 Y CA 1.969 60.089 58.100 0.034 0.000 1.148 132 Y CB -0.349 38.115 38.460 0.007 0.000 0.981 132 Y HN 0.198 nan 8.280 nan 0.000 0.507 133 S N 0.144 115.844 115.700 0.001 0.000 2.399 133 S HA -0.224 4.236 4.470 -0.016 0.000 0.231 133 S C 1.941 176.468 174.600 -0.121 0.000 1.022 133 S CA 1.596 59.755 58.200 -0.069 0.000 0.983 133 S CB -0.337 62.892 63.200 0.050 0.000 0.803 133 S HN 0.480 nan 8.310 nan 0.000 0.480 134 K N 1.142 121.484 120.400 -0.096 0.000 2.057 134 K HA -0.025 4.285 4.320 -0.016 0.000 0.206 134 K C 1.835 178.283 176.600 -0.253 0.000 1.050 134 K CA 1.062 57.286 56.287 -0.106 0.000 0.935 134 K CB -0.160 32.309 32.500 -0.051 0.000 0.715 134 K HN 0.149 nan 8.250 nan 0.000 0.439 135 V N 1.401 121.114 119.914 -0.335 0.000 2.427 135 V HA -0.212 3.898 4.120 -0.016 0.000 0.248 135 V C 2.218 177.975 176.094 -0.561 0.000 1.051 135 V CA 1.304 63.280 62.300 -0.540 0.000 1.048 135 V CB -0.414 30.919 31.823 -0.816 0.000 0.666 135 V HN 0.326 nan 8.190 nan 0.000 0.456 136 L N 0.788 121.727 121.223 -0.473 0.000 2.083 136 L HA -0.076 4.254 4.340 -0.016 0.000 0.209 136 L C 2.460 179.289 176.870 -0.068 0.000 1.083 136 L CA 2.201 56.909 54.840 -0.221 0.000 0.752 136 L CB -0.882 40.992 42.059 -0.309 0.000 0.899 136 L HN 0.243 nan 8.230 nan 0.000 0.433 137 A N -0.489 122.280 122.820 -0.084 0.000 1.902 137 A HA -0.180 4.130 4.320 -0.016 0.000 0.217 137 A C 2.267 179.860 177.584 0.015 0.000 1.181 137 A CA 1.933 54.006 52.037 0.061 0.000 0.623 137 A CB -0.777 18.310 19.000 0.145 0.000 0.818 137 A HN 0.464 nan 8.150 nan 0.000 0.443 138 I N -0.229 120.089 120.570 -0.420 0.000 2.127 138 I HA -0.269 3.892 4.170 -0.016 0.000 0.241 138 I C 2.644 178.767 176.117 0.010 0.000 1.075 138 I CA 1.920 62.868 61.300 -0.588 0.000 1.334 138 I CB -0.691 36.895 38.000 -0.690 0.000 1.040 138 I HN 0.290 nan 8.210 nan 0.000 0.405 139 T N -0.013 114.590 114.554 0.082 0.000 2.684 139 T HA -0.188 4.152 4.350 -0.016 0.000 0.267 139 T C 1.485 176.388 174.700 0.339 0.000 1.036 139 T CA 1.669 63.941 62.100 0.286 0.000 1.148 139 T CB -0.359 68.702 68.868 0.321 0.000 0.863 139 T HN 0.308 nan 8.240 nan 0.000 0.436 140 D N -0.256 120.315 120.400 0.286 0.000 2.144 140 D HA -0.049 4.582 4.640 -0.016 0.000 0.200 140 D C 1.565 178.070 176.300 0.342 0.000 0.978 140 D CA 0.544 54.728 54.000 0.307 0.000 0.833 140 D CB -0.409 40.532 40.800 0.235 0.000 0.961 140 D HN 0.524 nan 8.370 nan 0.000 0.470 141 W N 1.497 122.926 121.300 0.215 0.000 2.355 141 W HA -0.116 4.535 4.660 -0.015 0.000 0.309 141 W C 2.060 178.678 176.519 0.165 0.000 1.206 141 W CA 1.204 58.685 57.345 0.227 0.000 1.284 141 W CB -0.299 29.398 29.460 0.395 0.000 1.145 141 W HN -0.139 nan 8.180 nan 0.000 0.502 142 I N -0.637 120.198 120.570 0.440 0.000 2.179 142 I HA -0.357 3.803 4.170 -0.016 0.000 0.242 142 I C 2.344 178.491 176.117 0.049 0.000 1.088 142 I CA 1.774 63.187 61.300 0.189 0.000 1.357 142 I CB -0.988 37.153 38.000 0.236 0.000 1.051 142 I HN 0.046 nan 8.210 nan 0.000 0.409 143 Y N 2.016 122.417 120.300 0.169 0.000 2.165 143 Y HA -0.291 4.248 4.550 -0.018 0.000 0.286 143 Y C 2.075 178.020 175.900 0.076 0.000 1.155 143 Y CA 2.115 60.358 58.100 0.239 0.000 1.164 143 Y CB -0.529 38.072 38.460 0.234 0.000 0.978 143 Y HN 0.201 nan 8.280 nan 0.000 0.513 144 N N -0.646 118.004 118.700 -0.083 0.000 2.446 144 N HA -0.045 4.685 4.740 -0.016 0.000 0.179 144 N C 0.535 175.819 175.510 -0.376 0.000 1.054 144 N CA 0.971 53.889 53.050 -0.221 0.000 0.905 144 N CB 0.005 38.442 38.487 -0.084 0.000 0.973 144 N HN 0.431 nan 8.380 nan 0.000 0.448 145 N N -1.124 117.248 118.700 -0.547 0.000 2.166 145 N HA 0.152 4.882 4.740 -0.016 0.000 0.213 145 N C -1.286 173.930 175.510 -0.491 0.000 1.222 145 N CA -0.013 52.622 53.050 -0.691 0.000 0.900 145 N CB 1.601 39.201 38.487 -1.478 0.000 1.055 145 N HN -0.144 nan 8.380 nan 0.000 0.515 146 V N 1.110 120.793 119.914 -0.385 0.000 2.487 146 V HA 0.273 4.383 4.120 -0.016 0.000 0.298 146 V C -0.185 175.872 176.094 -0.060 0.000 1.028 146 V CA -0.929 61.202 62.300 -0.282 0.000 0.860 146 V CB 2.062 33.562 31.823 -0.538 0.000 0.991 146 V HN 0.086 nan 8.190 nan 0.000 0.427 147 E N 2.301 122.506 120.200 0.008 0.000 2.338 147 E HA 0.191 4.532 4.350 -0.016 0.000 0.272 147 E C -1.253 175.521 176.600 0.290 0.000 1.029 147 E CA -0.380 56.085 56.400 0.109 0.000 0.872 147 E CB 0.900 30.622 29.700 0.038 0.000 1.015 147 E HN 0.644 nan 8.360 nan 0.000 0.417 148 Y N 5.068 125.493 120.300 0.209 0.000 2.539 148 Y HA 0.254 4.795 4.550 -0.015 0.000 0.352 148 Y C -0.588 175.360 175.900 0.081 0.000 1.004 148 Y CA -0.020 58.168 58.100 0.146 0.000 1.278 148 Y CB 0.117 38.551 38.460 -0.043 0.000 1.136 148 Y HN 0.351 nan 8.280 nan 0.000 0.528 149 I N 5.076 125.582 120.570 -0.107 0.000 2.500 149 I HA 0.145 4.305 4.170 -0.016 0.000 0.286 149 I C -0.203 175.851 176.117 -0.106 0.000 1.063 149 I CA -0.789 60.491 61.300 -0.033 0.000 1.062 149 I CB 1.755 39.757 38.000 0.003 0.000 1.223 149 I HN 0.405 nan 8.210 nan 0.000 0.435 150 S N 4.163 119.844 115.700 -0.033 0.000 2.560 150 S HA 0.322 4.782 4.470 -0.016 0.000 0.284 150 S C 1.310 175.902 174.600 -0.013 0.000 1.327 150 S CA 1.080 59.268 58.200 -0.021 0.000 1.055 150 S CB 0.465 63.693 63.200 0.047 0.000 0.868 150 S HN 1.159 nan 8.310 nan 0.000 0.506 151 G N 2.814 111.606 108.800 -0.014 0.000 2.168 151 G HA2 -0.314 3.636 3.960 -0.016 0.000 0.263 151 G HA3 -0.314 3.636 3.960 -0.016 0.000 0.263 151 G C 0.841 175.739 174.900 -0.002 0.000 0.977 151 G CA 1.011 46.110 45.100 -0.001 0.000 0.659 151 G HN 1.497 nan 8.290 nan 0.000 0.533 152 S N -1.037 114.655 115.700 -0.014 0.000 2.527 152 S HA 0.373 4.833 4.470 -0.016 0.000 0.222 152 S C 1.087 175.689 174.600 0.004 0.000 0.985 152 S CA 1.404 59.601 58.200 -0.005 0.000 0.921 152 S CB 0.139 63.333 63.200 -0.011 0.000 0.772 152 S HN 1.735 nan 8.310 nan 0.000 0.529 153 T N 0.063 114.619 114.554 0.003 0.000 2.831 153 T HA 0.727 5.068 4.350 -0.016 0.000 0.287 153 T C -0.912 173.799 174.700 0.019 0.000 1.070 153 T CA -0.802 61.309 62.100 0.018 0.000 1.010 153 T CB 1.683 70.566 68.868 0.025 0.000 1.264 153 T HN 0.428 nan 8.240 nan 0.000 0.532 154 N N -1.340 117.377 118.700 0.028 0.000 3.278 154 N HA 0.386 5.116 4.740 -0.016 0.000 0.307 154 N C 0.869 176.390 175.510 0.018 0.000 1.551 154 N CA -0.301 52.763 53.050 0.024 0.000 0.794 154 N CB 0.544 39.049 38.487 0.030 0.000 1.770 154 N HN 0.647 nan 8.380 nan 0.000 0.612 155 S N -1.740 113.969 115.700 0.015 0.000 2.515 155 S HA -0.093 4.368 4.470 -0.016 0.000 0.231 155 S C 0.915 175.543 174.600 0.046 0.000 0.987 155 S CA 0.611 58.804 58.200 -0.013 0.000 0.936 155 S CB -0.569 62.634 63.200 0.005 0.000 0.766 155 S HN 0.599 nan 8.310 nan 0.000 0.528 156 Q N 0.932 120.795 119.800 0.106 0.000 2.398 156 Q HA 0.130 4.460 4.340 -0.016 0.000 0.204 156 Q C -0.006 176.133 176.000 0.231 0.000 0.932 156 Q CA 0.347 56.270 55.803 0.200 0.000 0.916 156 Q CB 0.022 28.831 28.738 0.119 0.000 1.024 156 Q HN 0.452 nan 8.270 nan 0.000 0.504 157 T N 1.643 116.282 114.554 0.142 0.000 2.940 157 T HA 0.159 4.499 4.350 -0.016 0.000 0.309 157 T C 0.263 175.097 174.700 0.222 0.000 1.056 157 T CA -0.093 62.095 62.100 0.147 0.000 1.137 157 T CB 0.862 69.787 68.868 0.096 0.000 0.976 157 T HN 0.237 nan 8.240 nan 0.000 0.547 158 S N 1.146 116.988 115.700 0.236 0.000 2.709 158 S HA 0.729 5.190 4.470 -0.016 0.000 0.302 158 S C 1.481 176.210 174.600 0.215 0.000 1.127 158 S CA -0.491 57.865 58.200 0.260 0.000 0.905 158 S CB 1.418 64.754 63.200 0.226 0.000 1.151 158 S HN 0.665 nan 8.310 nan 0.000 0.510 159 A N 0.603 123.548 122.820 0.207 0.000 1.940 159 A HA -0.003 4.307 4.320 -0.016 0.000 0.219 159 A C 1.785 179.470 177.584 0.169 0.000 1.176 159 A CA 1.740 53.886 52.037 0.181 0.000 0.631 159 A CB -1.228 17.869 19.000 0.162 0.000 0.814 159 A HN 0.932 nan 8.150 nan 0.000 0.446 160 F N 1.226 121.206 119.950 0.051 0.000 2.171 160 F HA -0.171 4.346 4.527 -0.016 0.000 0.300 160 F C 1.776 177.602 175.800 0.042 0.000 1.090 160 F CA 1.944 59.965 58.000 0.035 0.000 1.293 160 F CB -0.071 38.941 39.000 0.020 0.000 1.013 160 F HN 0.274 nan 8.300 nan 0.000 0.486 161 D N -0.796 119.680 120.400 0.127 0.000 2.097 161 D HA -0.132 4.499 4.640 -0.016 0.000 0.197 161 D C 2.252 178.545 176.300 -0.012 0.000 0.984 161 D CA 1.938 55.962 54.000 0.039 0.000 0.826 161 D CB -0.774 40.088 40.800 0.104 0.000 0.973 161 D HN 0.250 nan 8.370 nan 0.000 0.460 162 T N 1.773 116.342 114.554 0.026 0.000 2.788 162 T HA -0.084 4.256 4.350 -0.016 0.000 0.268 162 T C 1.966 176.666 174.700 -0.001 0.000 1.044 162 T CA 0.139 62.246 62.100 0.012 0.000 1.139 162 T CB -0.006 68.879 68.868 0.029 0.000 0.867 162 T HN 0.069 nan 8.240 nan 0.000 0.454 163 I N 2.376 122.939 120.570 -0.011 0.000 2.248 163 I HA -0.169 3.991 4.170 -0.016 0.000 0.248 163 I C 2.632 178.744 176.117 -0.009 0.000 1.107 163 I CA 1.851 63.158 61.300 0.011 0.000 1.373 163 I CB -1.102 36.847 38.000 -0.084 0.000 1.055 163 I HN 0.458 nan 8.210 nan 0.000 0.418 164 T N -3.715 110.785 114.554 -0.090 0.000 3.033 164 T HA 0.059 4.399 4.350 -0.016 0.000 0.248 164 T C 1.651 176.328 174.700 -0.037 0.000 1.040 164 T CA 0.094 62.151 62.100 -0.072 0.000 1.133 164 T CB -0.181 68.612 68.868 -0.125 0.000 0.895 164 T HN 0.269 nan 8.240 nan 0.000 0.465 165 E N 1.116 121.295 120.200 -0.034 0.000 2.106 165 E HA -0.008 4.333 4.350 -0.016 0.000 0.192 165 E C 0.395 176.981 176.600 -0.023 0.000 0.984 165 E CA 0.223 56.612 56.400 -0.019 0.000 0.806 165 E CB 0.010 29.706 29.700 -0.007 0.000 0.750 165 E HN 0.118 nan 8.360 nan 0.000 0.458 166 R N -1.327 119.155 120.500 -0.031 0.000 3.770 166 R HA -0.172 4.158 4.340 -0.016 0.000 0.305 166 R C -0.847 175.417 176.300 -0.059 0.000 1.184 166 R CA 0.967 57.030 56.100 -0.061 0.000 0.823 166 R CB -2.664 27.597 30.300 -0.064 0.000 1.285 166 R HN 0.233 nan 8.270 nan 0.000 0.499 167 A N -1.214 121.585 122.820 -0.034 0.000 2.549 167 A HA 0.890 5.200 4.320 -0.016 0.000 0.297 167 A C 0.178 177.775 177.584 0.023 0.000 1.061 167 A CA 0.142 52.180 52.037 0.003 0.000 0.690 167 A CB 2.380 21.383 19.000 0.004 0.000 1.287 167 A HN 0.668 nan 8.150 nan 0.000 0.402 168 G N -0.956 107.893 108.800 0.082 0.000 2.340 168 G HA2 0.691 4.641 3.960 -0.016 0.000 0.299 168 G HA3 0.691 4.641 3.960 -0.016 0.000 0.299 168 G C -0.718 174.135 174.900 -0.077 0.000 1.291 168 G CA 0.403 45.547 45.100 0.074 0.000 0.841 168 G HN 2.047 nan 8.290 nan 0.000 0.500 169 V N -2.668 117.164 119.914 -0.137 0.000 3.240 169 V HA 0.551 4.661 4.120 -0.016 0.000 0.306 169 V C 2.181 178.257 176.094 -0.030 0.000 1.227 169 V CA 0.256 62.267 62.300 -0.481 0.000 1.047 169 V CB 0.629 32.270 31.823 -0.302 0.000 1.203 169 V HN 1.842 nan 8.190 nan 0.000 0.471 170 C N -0.868 118.483 119.300 0.085 0.000 2.413 170 C HA -0.081 4.369 4.460 -0.016 0.000 0.277 170 C C 2.696 177.746 174.990 0.101 0.000 1.265 170 C CA 1.588 60.677 59.018 0.118 0.000 1.752 170 C CB -1.591 26.137 27.740 -0.021 0.000 1.998 170 C HN 1.059 nan 8.230 nan 0.000 0.489 171 R N 1.521 122.055 120.500 0.057 0.000 2.091 171 R HA -0.159 4.171 4.340 -0.016 0.000 0.238 171 R C 1.826 178.108 176.300 -0.030 0.000 1.136 171 R CA 2.374 58.475 56.100 0.003 0.000 0.959 171 R CB -0.542 29.759 30.300 0.002 0.000 0.856 171 R HN 0.622 nan 8.270 nan 0.000 0.437 172 D N -0.320 120.162 120.400 0.136 0.000 2.149 172 D HA -0.147 4.483 4.640 -0.016 0.000 0.201 172 D C 1.823 178.286 176.300 0.271 0.000 0.972 172 D CA 1.033 55.160 54.000 0.212 0.000 0.835 172 D CB -0.307 40.605 40.800 0.187 0.000 0.966 172 D HN 0.206 nan 8.370 nan 0.000 0.476 173 F N 1.966 121.984 119.950 0.112 0.000 2.134 173 F HA -0.107 4.412 4.527 -0.012 0.000 0.299 173 F C 2.598 178.504 175.800 0.176 0.000 1.097 173 F CA 0.788 58.893 58.000 0.176 0.000 1.264 173 F CB -0.774 38.373 39.000 0.244 0.000 1.001 173 F HN -0.085 nan 8.300 nan 0.000 0.479 174 A N -0.612 122.412 122.820 0.340 0.000 1.877 174 A HA -0.208 4.103 4.320 -0.016 0.000 0.216 174 A C 2.091 179.807 177.584 0.219 0.000 1.186 174 A CA 1.817 54.030 52.037 0.293 0.000 0.620 174 A CB -1.030 18.073 19.000 0.171 0.000 0.822 174 A HN 0.385 nan 8.150 nan 0.000 0.443 175 H N -1.049 118.181 119.070 0.267 0.000 2.387 175 H HA -0.094 4.453 4.556 -0.015 0.000 0.299 175 H C 2.014 177.378 175.328 0.060 0.000 1.090 175 H CA 1.716 57.871 56.048 0.178 0.000 1.332 175 H CB -0.553 29.312 29.762 0.171 0.000 1.386 175 H HN 0.407 nan 8.280 nan 0.000 0.516 176 L N 0.587 121.910 121.223 0.167 0.000 2.093 176 L HA 0.033 4.364 4.340 -0.016 0.000 0.208 176 L C 2.466 179.282 176.870 -0.090 0.000 1.085 176 L CA 1.768 56.643 54.840 0.059 0.000 0.755 176 L CB -0.960 41.134 42.059 0.057 0.000 0.904 176 L HN 0.252 nan 8.230 nan 0.000 0.435 177 G N -0.168 108.484 108.800 -0.246 0.000 2.418 177 G HA2 -0.252 3.699 3.960 -0.016 0.000 0.217 177 G HA3 -0.252 3.699 3.960 -0.016 0.000 0.217 177 G C 1.646 176.032 174.900 -0.856 0.000 1.158 177 G CA 1.185 45.851 45.100 -0.723 0.000 0.771 177 G HN 0.463 nan 8.290 nan 0.000 0.545 178 I N 1.348 121.530 120.570 -0.648 0.000 2.179 178 I HA -0.182 3.978 4.170 -0.016 0.000 0.242 178 I C 3.300 179.378 176.117 -0.064 0.000 1.088 178 I CA 1.039 62.203 61.300 -0.227 0.000 1.357 178 I CB -0.217 37.834 38.000 0.085 0.000 1.051 178 I HN 0.247 nan 8.210 nan 0.000 0.409 179 A N 0.802 123.607 122.820 -0.024 0.000 1.902 179 A HA -0.151 4.160 4.320 -0.016 0.000 0.217 179 A C 2.297 179.873 177.584 -0.012 0.000 1.181 179 A CA 1.400 53.450 52.037 0.021 0.000 0.623 179 A CB -0.808 18.228 19.000 0.060 0.000 0.818 179 A HN 0.381 nan 8.150 nan 0.000 0.443 180 L N -0.972 120.208 121.223 -0.072 0.000 2.056 180 L HA -0.225 4.105 4.340 -0.016 0.000 0.207 180 L C 2.757 179.571 176.870 -0.094 0.000 1.078 180 L CA 1.147 55.935 54.840 -0.087 0.000 0.749 180 L CB -0.734 41.226 42.059 -0.165 0.000 0.901 180 L HN 0.486 nan 8.230 nan 0.000 0.433 181 C N -0.009 119.219 119.300 -0.119 0.000 2.413 181 C HA -0.178 4.272 4.460 -0.016 0.000 0.277 181 C C 2.944 177.940 174.990 0.009 0.000 1.228 181 C CA 0.858 59.846 59.018 -0.050 0.000 1.731 181 C CB -0.988 26.762 27.740 0.017 0.000 2.042 181 C HN 0.442 nan 8.230 nan 0.000 0.468 182 R N 0.978 121.496 120.500 0.031 0.000 2.096 182 R HA -0.100 4.230 4.340 -0.016 0.000 0.235 182 R C 2.310 178.613 176.300 0.004 0.000 1.127 182 R CA 1.505 57.625 56.100 0.034 0.000 0.968 182 R CB -0.526 29.806 30.300 0.053 0.000 0.861 182 R HN 0.565 nan 8.270 nan 0.000 0.440 183 A N 0.945 123.772 122.820 0.011 0.000 2.070 183 A HA -0.081 4.230 4.320 -0.016 0.000 0.220 183 A C 1.773 179.376 177.584 0.032 0.000 1.159 183 A CA 1.058 53.107 52.037 0.020 0.000 0.656 183 A CB -0.211 18.812 19.000 0.037 0.000 0.800 183 A HN 0.202 nan 8.150 nan 0.000 0.453 184 L N -0.757 120.486 121.223 0.033 0.000 2.741 184 L HA 0.148 4.478 4.340 -0.016 0.000 0.237 184 L C 0.434 177.324 176.870 0.032 0.000 1.178 184 L CA 0.086 54.958 54.840 0.053 0.000 0.973 184 L CB -0.000 42.093 42.059 0.057 0.000 1.255 184 L HN 0.250 nan 8.230 nan 0.000 0.498 185 S N 0.657 116.361 115.700 0.007 0.000 3.698 185 S HA -0.156 4.305 4.470 -0.016 0.000 0.338 185 S C 0.117 174.730 174.600 0.022 0.000 1.089 185 S CA 0.521 58.716 58.200 -0.008 0.000 0.991 185 S CB -1.602 61.590 63.200 -0.014 0.000 0.909 185 S HN 0.357 nan 8.310 nan 0.000 0.485 186 I N 1.475 122.070 120.570 0.041 0.000 2.362 186 I HA 0.354 4.514 4.170 -0.016 0.000 0.289 186 I C -2.382 173.813 176.117 0.130 0.000 0.994 186 I CA -2.534 58.811 61.300 0.074 0.000 1.158 186 I CB 1.718 39.753 38.000 0.058 0.000 1.315 186 I HN -0.128 nan 8.210 nan 0.000 0.451 187 P HA 0.231 nan 4.420 nan 0.000 0.268 187 P C -0.924 176.621 177.300 0.409 0.000 1.205 187 P CA -0.078 63.187 63.100 0.275 0.000 0.771 187 P CB 0.880 32.696 31.700 0.193 0.000 0.858 188 A N 3.018 126.171 122.820 0.554 0.000 2.594 188 A HA 0.803 5.113 4.320 -0.016 0.000 0.295 188 A C -0.916 177.023 177.584 0.592 0.000 1.071 188 A CA -0.690 51.724 52.037 0.628 0.000 0.685 188 A CB 1.706 20.966 19.000 0.433 0.000 1.285 188 A HN 0.651 nan 8.150 nan 0.000 0.405 189 R N 0.373 121.160 120.500 0.478 0.000 2.774 189 R HA 0.619 4.949 4.340 -0.016 0.000 0.272 189 R C -1.761 174.777 176.300 0.397 0.000 1.000 189 R CA -0.692 55.577 56.100 0.281 0.000 0.906 189 R CB 1.074 31.107 30.300 -0.446 0.000 1.227 189 R HN 0.666 nan 8.270 nan 0.000 0.468 190 Y N 1.772 122.232 120.300 0.266 0.000 2.309 190 Y HA 0.406 4.947 4.550 -0.016 0.000 0.327 190 Y C -1.137 174.897 175.900 0.222 0.000 1.172 190 Y CA -0.443 57.822 58.100 0.276 0.000 1.280 190 Y CB 0.867 39.482 38.460 0.258 0.000 1.234 190 Y HN 0.583 nan 8.280 nan 0.000 0.512 191 F N 5.639 125.428 119.950 -0.269 0.000 2.518 191 F HA 0.532 5.049 4.527 -0.018 0.000 0.323 191 F C -0.821 174.723 175.800 -0.427 0.000 1.129 191 F CA -0.447 57.409 58.000 -0.240 0.000 0.920 191 F CB 1.290 40.219 39.000 -0.119 0.000 1.160 191 F HN 0.555 nan 8.300 nan 0.000 0.440 192 T N 2.115 116.338 114.554 -0.551 0.000 2.885 192 T HA 0.966 5.306 4.350 -0.016 0.000 0.285 192 T C -0.302 174.112 174.700 -0.476 0.000 1.019 192 T CA -0.549 61.323 62.100 -0.380 0.000 1.010 192 T CB 1.743 70.439 68.868 -0.287 0.000 1.022 192 T HN 1.054 nan 8.240 nan 0.000 0.466 193 G N 0.246 108.958 108.800 -0.146 0.000 2.488 193 G HA2 0.514 4.464 3.960 -0.016 0.000 0.301 193 G HA3 0.514 4.464 3.960 -0.016 0.000 0.301 193 G C -2.005 172.891 174.900 -0.007 0.000 1.339 193 G CA -1.027 44.017 45.100 -0.093 0.000 0.803 193 G HN 0.666 nan 8.290 nan 0.000 0.482 194 Y N 0.048 120.393 120.300 0.075 0.000 2.301 194 Y HA 0.558 5.097 4.550 -0.019 0.000 0.328 194 Y C 0.804 176.676 175.900 -0.046 0.000 1.242 194 Y CA 0.522 58.642 58.100 0.033 0.000 1.323 194 Y CB 1.920 40.365 38.460 -0.025 0.000 1.266 194 Y HN 0.716 nan 8.280 nan 0.000 0.527 195 A N 3.453 126.318 122.820 0.075 0.000 2.385 195 A HA 0.451 4.762 4.320 -0.016 0.000 0.290 195 A C -1.469 176.090 177.584 -0.041 0.000 1.094 195 A CA -0.613 51.397 52.037 -0.045 0.000 0.729 195 A CB 0.166 19.082 19.000 -0.140 0.000 1.194 195 A HN 0.582 nan 8.150 nan 0.000 0.442 196 F N 3.489 123.299 119.950 -0.234 0.000 2.529 196 F HA 0.346 4.862 4.527 -0.018 0.000 0.365 196 F C 1.240 176.932 175.800 -0.180 0.000 1.102 196 F CA 0.527 58.404 58.000 -0.205 0.000 1.271 196 F CB 0.434 39.285 39.000 -0.249 0.000 1.120 196 F HN 0.777 nan 8.300 nan 0.000 0.579 197 K N 2.501 122.389 120.400 -0.853 0.000 3.553 197 K HA -0.244 4.066 4.320 -0.016 0.000 0.303 197 K C -0.301 176.103 176.600 -0.327 0.000 1.327 197 K CA 0.628 56.499 56.287 -0.693 0.000 0.983 197 K CB -2.096 30.001 32.500 -0.672 0.000 1.275 197 K HN 0.570 nan 8.250 nan 0.000 0.453 198 L N 2.610 123.679 121.223 -0.257 0.000 2.418 198 L HA 0.213 4.544 4.340 -0.016 0.000 0.274 198 L C 0.183 176.967 176.870 -0.144 0.000 1.135 198 L CA 0.676 55.395 54.840 -0.201 0.000 0.870 198 L CB 0.246 42.183 42.059 -0.204 0.000 1.154 198 L HN 0.219 nan 8.230 nan 0.000 0.462 199 N N 5.981 124.607 118.700 -0.123 0.000 2.399 199 N HA 0.490 5.221 4.740 -0.016 0.000 0.284 199 N C -2.508 172.964 175.510 -0.063 0.000 1.025 199 N CA -1.333 51.666 53.050 -0.086 0.000 0.885 199 N CB 1.479 39.915 38.487 -0.085 0.000 1.339 199 N HN 0.539 nan 8.380 nan 0.000 0.487 200 P HA 0.301 nan 4.420 nan 0.000 0.274 200 P C -2.834 174.445 177.300 -0.035 0.000 1.231 200 P CA -0.965 62.119 63.100 -0.027 0.000 0.790 200 P CB 0.184 31.882 31.700 -0.004 0.000 0.951 201 P HA 0.175 nan 4.420 nan 0.000 0.268 201 P C -0.477 176.785 177.300 -0.064 0.000 1.204 201 P CA 0.571 63.642 63.100 -0.048 0.000 0.768 201 P CB 0.647 32.331 31.700 -0.027 0.000 0.842 202 D N 0.941 121.284 120.400 -0.096 0.000 2.710 202 D HA 0.318 4.948 4.640 -0.016 0.000 0.276 202 D C -1.003 175.194 176.300 -0.172 0.000 1.267 202 D CA -0.517 53.399 54.000 -0.140 0.000 0.772 202 D CB 0.528 41.324 40.800 -0.006 0.000 1.299 202 D HN -0.034 nan 8.370 nan 0.000 0.421 203 F N 1.105 121.027 119.950 -0.047 0.000 2.496 203 F HA 0.363 4.884 4.527 -0.009 0.000 0.344 203 F C 0.855 176.675 175.800 0.033 0.000 1.155 203 F CA 0.437 58.369 58.000 -0.112 0.000 1.302 203 F CB 0.408 39.314 39.000 -0.158 0.000 1.159 203 F HN 0.248 nan 8.300 nan 0.000 0.595 204 H N 0.209 119.343 119.070 0.107 0.000 2.821 204 H HA 0.760 5.308 4.556 -0.014 0.000 0.373 204 H C -1.503 173.847 175.328 0.037 0.000 1.165 204 H CA -0.893 55.194 56.048 0.065 0.000 1.154 204 H CB 1.696 31.482 29.762 0.040 0.000 1.765 204 H HN 0.705 nan 8.280 nan 0.000 0.549 205 A N 2.263 124.796 122.820 -0.478 0.000 2.393 205 A HA 0.691 5.001 4.320 -0.016 0.000 0.306 205 A C -0.494 176.841 177.584 -0.414 0.000 1.050 205 A CA 0.079 51.869 52.037 -0.412 0.000 0.724 205 A CB 0.072 18.847 19.000 -0.375 0.000 1.248 205 A HN 1.047 nan 8.150 nan 0.000 0.424 206 C N -0.327 118.860 119.300 -0.189 0.000 3.276 206 C HA 0.996 5.447 4.460 -0.016 0.000 0.361 206 C C -0.762 174.359 174.990 0.219 0.000 3.667 206 C CA -0.546 58.493 59.018 0.035 0.000 1.341 206 C CB 0.332 28.072 27.740 -0.001 0.000 4.126 206 C HN 1.605 nan 8.230 nan 0.000 0.474 207 F N -0.439 119.578 119.950 0.112 0.000 2.685 207 F HA 0.885 5.402 4.527 -0.017 0.000 0.315 207 F C -1.062 174.907 175.800 0.282 0.000 1.126 207 F CA -0.737 57.390 58.000 0.211 0.000 0.950 207 F CB 1.189 40.346 39.000 0.260 0.000 1.360 207 F HN 0.707 nan 8.300 nan 0.000 0.469 208 E N 0.995 121.454 120.200 0.433 0.000 2.266 208 E HA 0.712 5.052 4.350 -0.016 0.000 0.268 208 E C -1.425 175.633 176.600 0.763 0.000 0.879 208 E CA -1.473 55.201 56.400 0.456 0.000 0.762 208 E CB 2.389 32.340 29.700 0.418 0.000 1.199 208 E HN 0.908 nan 8.360 nan 0.000 0.422 209 A N 2.062 125.317 122.820 0.724 0.000 2.350 209 A HA 0.411 4.721 4.320 -0.016 0.000 0.324 209 A C -1.676 176.122 177.584 0.357 0.000 1.118 209 A CA -0.522 51.869 52.037 0.590 0.000 0.783 209 A CB 0.604 19.845 19.000 0.402 0.000 1.236 209 A HN 0.678 nan 8.150 nan 0.000 0.457 210 Y N 2.779 122.961 120.300 -0.197 0.000 2.504 210 Y HA 0.560 5.100 4.550 -0.017 0.000 0.351 210 Y C -0.575 175.182 175.900 -0.238 0.000 0.988 210 Y CA -0.295 57.427 58.100 -0.630 0.000 1.239 210 Y CB 0.180 37.939 38.460 -1.167 0.000 1.128 210 Y HN 0.460 nan 8.280 nan 0.000 0.525 211 I N 5.065 125.393 120.570 -0.404 0.000 2.439 211 I HA 0.323 4.484 4.170 -0.016 0.000 0.285 211 I C 0.729 176.631 176.117 -0.358 0.000 1.021 211 I CA -0.900 60.262 61.300 -0.230 0.000 1.091 211 I CB 1.747 39.743 38.000 -0.005 0.000 1.242 211 I HN 0.818 nan 8.210 nan 0.000 0.439 212 G N 4.290 112.909 108.800 -0.303 0.000 2.356 212 G HA2 -0.106 3.845 3.960 -0.016 0.000 0.296 212 G HA3 -0.106 3.845 3.960 -0.016 0.000 0.296 212 G C 0.960 175.645 174.900 -0.357 0.000 1.022 212 G CA 0.696 45.647 45.100 -0.248 0.000 0.961 212 G HN 1.558 nan 8.290 nan 0.000 0.510 213 G N -1.886 106.503 108.800 -0.685 0.000 2.175 213 G HA2 -0.231 3.719 3.960 -0.016 0.000 0.244 213 G HA3 -0.231 3.719 3.960 -0.016 0.000 0.244 213 G C -0.030 174.509 174.900 -0.602 0.000 0.982 213 G CA 0.548 45.307 45.100 -0.569 0.000 0.641 213 G HN 1.380 nan 8.290 nan 0.000 0.527 214 N N -1.021 117.231 118.700 -0.747 0.000 2.225 214 N HA 0.557 5.287 4.740 -0.016 0.000 0.298 214 N C -0.882 174.429 175.510 -0.332 0.000 1.076 214 N CA -0.761 52.082 53.050 -0.346 0.000 0.792 214 N CB 1.025 39.417 38.487 -0.157 0.000 1.498 214 N HN 0.266 nan 8.380 nan 0.000 0.474 215 W N 2.549 123.902 121.300 0.088 0.000 2.419 215 W HA 0.342 4.992 4.660 -0.016 0.000 0.312 215 W C -0.345 176.221 176.519 0.079 0.000 1.323 215 W CA -0.449 56.997 57.345 0.167 0.000 1.293 215 W CB 0.400 29.988 29.460 0.214 0.000 1.324 215 W HN 0.140 nan 8.180 nan 0.000 0.512 216 I N 5.608 126.360 120.570 0.303 0.000 2.377 216 I HA 0.313 4.473 4.170 -0.016 0.000 0.293 216 I C 0.098 176.227 176.117 0.020 0.000 0.987 216 I CA -1.565 59.793 61.300 0.097 0.000 1.185 216 I CB 1.067 39.125 38.000 0.095 0.000 1.341 216 I HN 0.351 nan 8.210 nan 0.000 0.455 217 I N 6.106 126.554 120.570 -0.203 0.000 2.581 217 I HA 0.361 4.522 4.170 -0.016 0.000 0.288 217 I C -1.155 174.621 176.117 -0.569 0.000 1.047 217 I CA 0.168 61.302 61.300 -0.277 0.000 1.374 217 I CB 0.677 38.507 38.000 -0.284 0.000 1.423 217 I HN 0.319 nan 8.210 nan 0.000 0.549 218 F N 4.615 124.334 119.950 -0.385 0.000 2.613 218 F HA 0.402 4.919 4.527 -0.016 0.000 0.310 218 F C -0.821 174.768 175.800 -0.352 0.000 1.085 218 F CA -0.773 57.001 58.000 -0.377 0.000 0.945 218 F CB 1.749 40.291 39.000 -0.763 0.000 1.298 218 F HN 0.277 nan 8.300 nan 0.000 0.455 219 D N 1.034 121.509 120.400 0.125 0.000 2.375 219 D HA 0.425 5.056 4.640 -0.016 0.000 0.241 219 D C 0.072 176.584 176.300 0.353 0.000 1.361 219 D CA -0.261 53.869 54.000 0.217 0.000 0.995 219 D CB 1.629 42.513 40.800 0.140 0.000 1.312 219 D HN 0.586 nan 8.370 nan 0.000 0.576 220 A N 2.392 125.525 122.820 0.521 0.000 2.172 220 A HA -0.062 4.249 4.320 -0.016 0.000 0.216 220 A C 1.917 179.915 177.584 0.689 0.000 1.154 220 A CA 1.789 54.197 52.037 0.619 0.000 0.701 220 A CB -0.571 18.849 19.000 0.701 0.000 0.789 220 A HN 0.615 nan 8.150 nan 0.000 0.465 221 T N -3.606 111.211 114.554 0.439 0.000 2.951 221 T HA -0.064 4.276 4.350 -0.016 0.000 0.268 221 T C 1.065 175.900 174.700 0.224 0.000 1.073 221 T CA 0.748 62.932 62.100 0.140 0.000 1.134 221 T CB -0.403 68.384 68.868 -0.135 0.000 0.884 221 T HN 0.577 nan 8.240 nan 0.000 0.479 222 R N -0.149 120.476 120.500 0.209 0.000 3.863 222 R HA -0.144 4.186 4.340 -0.016 0.000 0.313 222 R C 0.943 177.377 176.300 0.223 0.000 1.202 222 R CA 0.771 56.974 56.100 0.172 0.000 0.852 222 R CB -2.383 27.785 30.300 -0.220 0.000 1.292 222 R HN 0.449 nan 8.270 nan 0.000 0.519 223 L N 0.101 121.391 121.223 0.113 0.000 2.313 223 L HA 0.027 4.358 4.340 -0.016 0.000 0.214 223 L C 1.069 177.967 176.870 0.047 0.000 1.119 223 L CA 0.829 55.663 54.840 -0.011 0.000 0.809 223 L CB 0.303 42.245 42.059 -0.195 0.000 0.933 223 L HN 0.173 nan 8.230 nan 0.000 0.449 224 V N -4.512 115.423 119.914 0.034 0.000 2.925 224 V HA 0.567 4.678 4.120 -0.016 0.000 0.311 224 V C -2.771 173.004 176.094 -0.531 0.000 1.104 224 V CA -2.383 59.813 62.300 -0.174 0.000 0.954 224 V CB 1.645 33.237 31.823 -0.385 0.000 1.022 224 V HN -0.182 nan 8.190 nan 0.000 0.427 225 P HA 0.245 nan 4.420 nan 0.000 0.268 225 P C 0.902 177.828 177.300 -0.623 0.000 1.204 225 P CA -0.015 62.343 63.100 -1.236 0.000 0.768 225 P CB 1.196 32.547 31.700 -0.582 0.000 0.842 226 L N 2.293 123.103 121.223 -0.688 0.000 2.141 226 L HA -0.158 4.172 4.340 -0.016 0.000 0.209 226 L C 2.046 178.783 176.870 -0.221 0.000 1.094 226 L CA 1.394 55.962 54.840 -0.455 0.000 0.763 226 L CB -0.860 40.820 42.059 -0.632 0.000 0.908 226 L HN 0.455 nan 8.230 nan 0.000 0.437 227 N N 0.201 118.770 118.700 -0.217 0.000 2.461 227 N HA -0.056 4.674 4.740 -0.016 0.000 0.188 227 N C 1.350 177.127 175.510 0.446 0.000 1.134 227 N CA 0.958 53.991 53.050 -0.028 0.000 0.878 227 N CB -0.250 38.085 38.487 -0.252 0.000 0.972 227 N HN 0.190 nan 8.380 nan 0.000 0.456 228 G N 0.037 109.040 108.800 0.339 0.000 3.042 228 G HA2 0.236 4.186 3.960 -0.016 0.000 0.212 228 G HA3 0.236 4.186 3.960 -0.016 0.000 0.212 228 G C 0.206 175.014 174.900 -0.154 0.000 1.166 228 G CA -0.374 44.892 45.100 0.276 0.000 0.767 228 G HN 0.213 nan 8.290 nan 0.000 0.546 229 L N 1.245 122.406 121.223 -0.104 0.000 2.326 229 L HA 0.438 4.768 4.340 -0.016 0.000 0.278 229 L C -0.487 176.186 176.870 -0.328 0.000 1.092 229 L CA -0.685 54.050 54.840 -0.174 0.000 0.810 229 L CB 2.076 44.070 42.059 -0.108 0.000 1.153 229 L HN -0.220 nan 8.230 nan 0.000 0.439 230 V N 3.595 123.374 119.914 -0.224 0.000 2.378 230 V HA 0.238 4.348 4.120 -0.016 0.000 0.288 230 V C 0.157 176.219 176.094 -0.054 0.000 1.016 230 V CA -0.865 61.329 62.300 -0.177 0.000 0.840 230 V CB 1.531 33.257 31.823 -0.162 0.000 0.994 230 V HN 0.628 nan 8.190 nan 0.000 0.431 231 K N 3.922 124.224 120.400 -0.164 0.000 2.368 231 K HA 0.388 4.699 4.320 -0.016 0.000 0.282 231 K C 0.265 176.691 176.600 -0.289 0.000 1.035 231 K CA -0.164 55.882 56.287 -0.401 0.000 0.973 231 K CB 0.862 33.109 32.500 -0.420 0.000 0.957 231 K HN 0.620 nan 8.250 nan 0.000 0.474 232 I N 2.447 122.781 120.570 -0.393 0.000 2.681 232 I HA 0.122 4.283 4.170 -0.016 0.000 0.247 232 I C 0.477 176.366 176.117 -0.379 0.000 1.091 232 I CA 0.205 61.328 61.300 -0.295 0.000 1.442 232 I CB 0.468 38.284 38.000 -0.307 0.000 1.219 232 I HN 0.649 nan 8.210 nan 0.000 0.451 233 A N 0.024 122.562 122.820 -0.469 0.000 2.587 233 A HA 0.677 4.987 4.320 -0.016 0.000 0.293 233 A C -0.575 176.790 177.584 -0.365 0.000 1.087 233 A CA -0.349 51.463 52.037 -0.374 0.000 0.692 233 A CB 1.151 19.972 19.000 -0.298 0.000 1.291 233 A HN 0.167 nan 8.150 nan 0.000 0.407 234 T N -1.294 113.131 114.554 -0.216 0.000 2.908 234 T HA 0.929 5.269 4.350 -0.016 0.000 0.290 234 T C 0.093 174.834 174.700 0.067 0.000 1.034 234 T CA -0.108 61.933 62.100 -0.099 0.000 1.010 234 T CB 1.850 70.599 68.868 -0.199 0.000 1.068 234 T HN 2.270 nan 8.240 nan 0.000 0.481 235 G N 0.434 109.367 108.800 0.221 0.000 2.489 235 G HA2 0.389 4.339 3.960 -0.016 0.000 0.305 235 G HA3 0.389 4.339 3.960 -0.016 0.000 0.305 235 G C -0.023 175.181 174.900 0.508 0.000 1.311 235 G CA -0.922 44.399 45.100 0.368 0.000 0.813 235 G HN 0.630 nan 8.290 nan 0.000 0.480 236 R N -0.252 120.513 120.500 0.442 0.000 2.090 236 R HA 0.191 4.521 4.340 -0.016 0.000 0.228 236 R C 0.385 176.880 176.300 0.325 0.000 1.110 236 R CA 1.920 58.261 56.100 0.401 0.000 0.973 236 R CB -0.088 30.316 30.300 0.172 0.000 0.869 236 R HN 0.730 nan 8.270 nan 0.000 0.440 237 D N -3.571 116.950 120.400 0.201 0.000 2.992 237 D HA 0.121 4.752 4.640 -0.016 0.000 0.349 237 D C -0.048 176.058 176.300 -0.323 0.000 1.393 237 D CA -0.148 53.845 54.000 -0.011 0.000 0.887 237 D CB -0.070 40.774 40.800 0.073 0.000 1.447 237 D HN -0.150 nan 8.370 nan 0.000 0.524 238 A N -0.208 122.296 122.820 -0.527 0.000 2.076 238 A HA 0.208 4.518 4.320 -0.016 0.000 0.220 238 A C 2.076 179.679 177.584 0.031 0.000 1.160 238 A CA 2.460 54.252 52.037 -0.409 0.000 0.653 238 A CB -1.290 17.538 19.000 -0.286 0.000 0.801 238 A HN 0.850 nan 8.150 nan 0.000 0.455 239 A N -0.346 122.596 122.820 0.204 0.000 2.070 239 A HA -0.132 4.179 4.320 -0.016 0.000 0.220 239 A C 1.455 179.156 177.584 0.195 0.000 1.159 239 A CA 1.677 53.846 52.037 0.219 0.000 0.656 239 A CB -0.281 18.808 19.000 0.149 0.000 0.800 239 A HN 0.423 nan 8.150 nan 0.000 0.453 240 D N -1.229 119.298 120.400 0.212 0.000 2.349 240 D HA 0.365 4.996 4.640 -0.016 0.000 0.214 240 D C 0.634 177.149 176.300 0.358 0.000 1.063 240 D CA 0.973 55.174 54.000 0.335 0.000 0.847 240 D CB 0.537 41.535 40.800 0.330 0.000 0.933 240 D HN 0.377 nan 8.370 nan 0.000 0.513 241 A N 0.197 123.177 122.820 0.267 0.000 2.958 241 A HA 0.577 4.887 4.320 -0.016 0.000 0.214 241 A C 0.277 177.968 177.584 0.178 0.000 0.902 241 A CA -0.379 51.798 52.037 0.232 0.000 1.136 241 A CB 0.002 19.157 19.000 0.259 0.000 1.250 241 A HN 0.046 nan 8.150 nan 0.000 0.497 242 A N -0.170 122.759 122.820 0.182 0.000 2.462 242 A HA 0.494 4.804 4.320 -0.016 0.000 0.243 242 A C 1.431 179.065 177.584 0.083 0.000 1.076 242 A CA 0.243 52.348 52.037 0.113 0.000 0.773 242 A CB 0.230 19.289 19.000 0.099 0.000 1.010 242 A HN 0.873 nan 8.150 nan 0.000 0.493 243 V N 1.618 121.534 119.914 0.003 0.000 2.332 243 V HA -0.015 4.095 4.120 -0.016 0.000 0.248 243 V C 1.337 177.545 176.094 0.190 0.000 1.055 243 V CA 2.322 64.587 62.300 -0.059 0.000 1.038 243 V CB -0.996 30.736 31.823 -0.152 0.000 0.651 243 V HN 1.170 nan 8.190 nan 0.000 0.450 244 A N -0.921 122.024 122.820 0.208 0.000 2.442 244 A HA 0.653 4.963 4.320 -0.016 0.000 0.284 244 A C -0.440 177.179 177.584 0.058 0.000 1.058 244 A CA -0.270 51.909 52.037 0.236 0.000 0.738 244 A CB 1.501 20.800 19.000 0.499 0.000 1.242 244 A HN 0.118 nan 8.150 nan 0.000 0.421 245 S N 1.922 117.596 115.700 -0.043 0.000 2.429 245 S HA 0.620 5.080 4.470 -0.016 0.000 0.302 245 S C -0.304 174.101 174.600 -0.325 0.000 1.115 245 S CA -0.182 57.916 58.200 -0.170 0.000 1.095 245 S CB 0.378 63.540 63.200 -0.063 0.000 0.987 245 S HN 0.538 nan 8.310 nan 0.000 0.474 246 I N 3.538 123.801 120.570 -0.512 0.000 2.389 246 I HA 0.375 4.535 4.170 -0.016 0.000 0.288 246 I C -1.226 174.469 176.117 -0.704 0.000 0.999 246 I CA -0.455 60.493 61.300 -0.587 0.000 1.129 246 I CB 1.036 38.778 38.000 -0.430 0.000 1.288 246 I HN 0.507 nan 8.210 nan 0.000 0.444 247 F N 5.467 125.198 119.950 -0.365 0.000 2.307 247 F HA 0.717 5.235 4.527 -0.016 0.000 0.369 247 F C 0.845 176.497 175.800 -0.246 0.000 1.076 247 F CA -0.308 57.547 58.000 -0.242 0.000 1.149 247 F CB 1.094 39.976 39.000 -0.196 0.000 1.410 247 F HN 0.658 nan 8.300 nan 0.000 0.481 248 G N 2.352 111.091 108.800 -0.101 0.000 2.247 248 G HA2 -0.030 3.921 3.960 -0.016 0.000 0.229 248 G HA3 -0.030 3.921 3.960 -0.016 0.000 0.229 248 G C -1.705 173.136 174.900 -0.097 0.000 1.345 248 G CA -1.101 43.946 45.100 -0.088 0.000 1.100 248 G HN 0.292 nan 8.290 nan 0.000 0.473 249 N N 1.110 119.775 118.700 -0.058 0.000 2.540 249 N HA 0.655 5.385 4.740 -0.016 0.000 0.275 249 N C -0.560 174.977 175.510 0.045 0.000 1.053 249 N CA 0.395 53.438 53.050 -0.011 0.000 0.876 249 N CB 1.746 40.240 38.487 0.012 0.000 1.284 249 N HN 1.336 nan 8.380 nan 0.000 0.518 250 A N 1.076 123.943 122.820 0.078 0.000 2.604 250 A HA 0.745 5.055 4.320 -0.016 0.000 0.295 250 A C -0.977 176.766 177.584 0.265 0.000 1.067 250 A CA -0.662 51.507 52.037 0.220 0.000 0.683 250 A CB 1.266 20.497 19.000 0.385 0.000 1.281 250 A HN 0.466 nan 8.150 nan 0.000 0.407 251 S N 0.313 116.189 115.700 0.293 0.000 2.526 251 S HA 0.747 5.208 4.470 -0.016 0.000 0.293 251 S C -0.134 174.560 174.600 0.156 0.000 1.092 251 S CA 0.021 58.357 58.200 0.227 0.000 0.980 251 S CB 1.436 64.701 63.200 0.108 0.000 1.048 251 S HN 1.944 nan 8.310 nan 0.000 0.483 252 S N 1.712 117.408 115.700 -0.007 0.000 2.528 252 S HA 0.297 4.758 4.470 -0.016 0.000 0.277 252 S C 0.749 175.208 174.600 -0.233 0.000 1.297 252 S CA -0.407 57.541 58.200 -0.420 0.000 1.052 252 S CB 0.562 63.492 63.200 -0.450 0.000 0.917 252 S HN 0.743 nan 8.310 nan 0.000 0.492 253 T N 2.325 116.717 114.554 -0.270 0.000 2.976 253 T HA 0.260 4.601 4.350 -0.016 0.000 0.257 253 T C 1.052 175.661 174.700 -0.153 0.000 1.051 253 T CA 1.117 63.125 62.100 -0.153 0.000 1.141 253 T CB -0.710 68.087 68.868 -0.120 0.000 0.881 253 T HN 1.072 nan 8.240 nan 0.000 0.461 257 V N 1.242 121.135 119.914 -0.036 0.000 2.735 257 V HA 0.748 4.859 4.120 -0.016 0.000 0.310 257 V C 0.085 176.186 176.094 0.010 0.000 1.061 257 V CA -0.559 61.658 62.300 -0.138 0.000 0.913 257 V CB 1.690 33.211 31.823 -0.504 0.000 1.005 257 V HN 0.954 nan 8.190 nan 0.000 0.428 258 E N 0.739 120.993 120.200 0.091 0.000 2.314 258 E HA 0.674 5.014 4.350 -0.016 0.000 0.272 258 E C -1.161 175.495 176.600 0.094 0.000 0.884 258 E CA -0.504 55.949 56.400 0.089 0.000 0.753 258 E CB 1.937 31.689 29.700 0.088 0.000 1.213 258 E HN 0.985 nan 8.360 nan 0.000 0.432 259 C N 2.107 121.468 119.300 0.102 0.000 2.442 259 C HA 0.910 5.360 4.460 -0.016 0.000 0.335 259 C C -0.377 174.735 174.990 0.202 0.000 1.134 259 C CA 0.279 59.361 59.018 0.106 0.000 1.344 259 C CB -0.651 27.159 27.740 0.116 0.000 1.956 259 C HN 1.254 nan 8.230 nan 0.000 0.438 260 A N 4.229 127.115 122.820 0.111 0.000 2.350 260 A HA 0.781 5.091 4.320 -0.016 0.000 0.324 260 A C -0.108 177.368 177.584 -0.181 0.000 1.118 260 A CA -0.207 51.856 52.037 0.042 0.000 0.783 260 A CB 1.382 20.385 19.000 0.005 0.000 1.236 260 A HN 1.099 nan 8.150 nan 0.000 0.457 261 S N 1.291 116.582 115.700 -0.681 0.000 2.523 261 S HA 0.401 4.862 4.470 -0.016 0.000 0.275 261 S C 0.548 174.858 174.600 -0.483 0.000 1.281 261 S CA -0.507 57.153 58.200 -0.900 0.000 1.050 261 S CB -0.033 62.281 63.200 -1.478 0.000 0.937 261 S HN 0.566 nan 8.310 nan 0.000 0.492 262 L N 3.188 124.146 121.223 -0.443 0.000 2.640 262 L HA 0.314 4.644 4.340 -0.016 0.000 0.230 262 L C -0.131 176.609 176.870 -0.217 0.000 1.123 262 L CA -0.054 54.629 54.840 -0.262 0.000 0.900 262 L CB 0.021 41.958 42.059 -0.204 0.000 1.146 262 L HN 0.539 nan 8.230 nan 0.000 0.484 263 D N -0.193 120.054 120.400 -0.254 0.000 2.175 263 D HA 0.139 4.769 4.640 -0.016 0.000 0.248 263 D C 1.176 177.432 176.300 -0.073 0.000 1.047 263 D CA -0.012 53.907 54.000 -0.135 0.000 0.883 263 D CB 2.067 42.808 40.800 -0.099 0.000 1.180 263 D HN -0.022 nan 8.370 nan 0.000 0.438 264 T N -3.201 111.334 114.554 -0.031 0.000 3.107 264 T HA 0.071 4.411 4.350 -0.016 0.000 0.249 264 T C 0.807 175.531 174.700 0.039 0.000 1.096 264 T CA 0.355 62.457 62.100 0.003 0.000 1.012 264 T CB -0.267 68.597 68.868 -0.006 0.000 0.977 264 T HN 0.441 nan 8.240 nan 0.000 0.527 265 D N 0.787 121.214 120.400 0.044 0.000 2.772 265 D HA 0.431 5.061 4.640 -0.016 0.000 0.272 265 D C -0.217 176.133 176.300 0.083 0.000 1.314 265 D CA -0.942 53.089 54.000 0.052 0.000 0.835 265 D CB -0.758 40.054 40.800 0.020 0.000 1.080 265 D HN 0.502 nan 8.370 nan 0.000 0.482 266 F N 2.693 122.639 119.950 -0.006 0.000 2.578 266 F HA 0.351 4.871 4.527 -0.013 0.000 0.381 266 F C 0.974 176.797 175.800 0.040 0.000 1.069 266 F CA 0.323 58.342 58.000 0.031 0.000 1.231 266 F CB 1.197 40.233 39.000 0.060 0.000 1.086 266 F HN 0.072 nan 8.300 nan 0.000 0.564 267 T N 6.277 120.440 114.554 -0.650 0.000 2.809 267 T HA 0.505 4.846 4.350 -0.016 0.000 0.296 267 T C -2.993 171.057 174.700 -1.085 0.000 1.015 267 T CA -2.359 59.362 62.100 -0.631 0.000 0.954 267 T CB 1.346 69.926 68.868 -0.480 0.000 0.950 267 T HN 0.347 nan 8.240 nan 0.000 0.450 268 P HA 0.415 nan 4.420 nan 0.000 0.281 268 P C -1.168 175.796 177.300 -0.561 0.000 1.252 268 P CA -0.478 62.368 63.100 -0.424 0.000 0.778 268 P CB 0.289 32.055 31.700 0.109 0.000 0.895 269 F N 2.406 122.143 119.950 -0.355 0.000 2.480 269 F HA 0.536 5.055 4.527 -0.013 0.000 0.329 269 F C 0.406 175.955 175.800 -0.418 0.000 1.091 269 F CA 0.007 57.857 58.000 -0.250 0.000 0.972 269 F CB 1.625 40.452 39.000 -0.289 0.000 1.150 269 F HN 0.276 nan 8.300 nan 0.000 0.467 270 W N 1.132 122.437 121.300 0.007 0.000 3.032 270 W HA 0.364 5.011 4.660 -0.022 0.000 0.341 270 W C -1.242 175.245 176.519 -0.055 0.000 1.202 270 W CA -0.954 56.310 57.345 -0.135 0.000 1.132 270 W CB 1.615 31.020 29.460 -0.091 0.000 1.465 270 W HN 0.228 nan 8.180 nan 0.000 0.576 271 Y N 1.299 121.750 120.300 0.252 0.000 2.299 271 Y HA 0.160 4.701 4.550 -0.014 0.000 0.326 271 Y C 0.330 176.328 175.900 0.164 0.000 1.164 271 Y CA -0.343 57.861 58.100 0.174 0.000 1.234 271 Y CB 0.383 38.945 38.460 0.170 0.000 1.219 271 Y HN 0.180 nan 8.280 nan 0.000 0.497 272 D N 1.081 121.673 120.400 0.320 0.000 2.181 272 D HA 0.400 5.031 4.640 -0.016 0.000 0.248 272 D C 0.972 177.383 176.300 0.185 0.000 1.020 272 D CA -0.056 54.064 54.000 0.201 0.000 0.891 272 D CB 1.202 42.090 40.800 0.147 0.000 1.187 272 D HN 0.586 nan 8.370 nan 0.000 0.443 273 K N 2.154 122.638 120.400 0.141 0.000 2.001 273 K HA -0.229 4.082 4.320 -0.016 0.000 0.214 273 K C 1.638 178.309 176.600 0.118 0.000 1.050 273 K CA 2.089 58.450 56.287 0.123 0.000 0.934 273 K CB -1.228 31.331 32.500 0.099 0.000 0.718 273 K HN 0.624 nan 8.250 nan 0.000 0.443 274 N N 0.402 119.160 118.700 0.096 0.000 2.459 274 N HA 0.015 4.745 4.740 -0.016 0.000 0.181 274 N C 0.123 175.678 175.510 0.075 0.000 1.046 274 N CA 0.624 53.722 53.050 0.079 0.000 0.904 274 N CB 0.145 38.667 38.487 0.059 0.000 0.964 274 N HN 0.411 nan 8.380 nan 0.000 0.444 275 S N 0.296 116.047 115.700 0.085 0.000 2.565 275 S HA 0.280 4.741 4.470 -0.016 0.000 0.276 275 S C 0.381 175.006 174.600 0.041 0.000 1.326 275 S CA -0.374 57.857 58.200 0.051 0.000 1.045 275 S CB 0.868 64.099 63.200 0.051 0.000 0.918 275 S HN 0.136 nan 8.310 nan 0.000 0.505 276 L N 3.133 124.324 121.223 -0.052 0.000 2.825 276 L HA 0.388 4.719 4.340 -0.016 0.000 0.236 276 L C -0.073 176.556 176.870 -0.401 0.000 1.301 276 L CA -0.078 54.656 54.840 -0.176 0.000 0.977 276 L CB -0.174 41.841 42.059 -0.073 0.000 1.300 276 L HN 0.424 nan 8.230 nan 0.000 0.486 277 K N 0.492 120.596 120.400 -0.494 0.000 2.378 277 K HA 0.746 5.056 4.320 -0.016 0.000 0.252 277 K C -0.110 176.096 176.600 -0.657 0.000 0.931 277 K CA -0.631 55.383 56.287 -0.455 0.000 0.794 277 K CB 2.808 35.186 32.500 -0.202 0.000 1.181 277 K HN 0.283 nan 8.250 nan 0.000 0.425 278 G N 1.917 110.397 108.800 -0.534 0.000 2.482 278 G HA2 0.552 4.502 3.960 -0.016 0.000 0.317 278 G HA3 0.552 4.502 3.960 -0.016 0.000 0.317 278 G C -1.542 173.264 174.900 -0.157 0.000 1.241 278 G CA -0.674 44.188 45.100 -0.398 0.000 0.967 278 G HN 0.493 nan 8.290 nan 0.000 0.482 279 L N 1.393 122.578 121.223 -0.063 0.000 2.307 279 L HA 0.763 5.094 4.340 -0.016 0.000 0.282 279 L C 0.082 176.773 176.870 -0.298 0.000 1.051 279 L CA -0.500 54.196 54.840 -0.239 0.000 0.804 279 L CB 1.925 43.711 42.059 -0.454 0.000 1.197 279 L HN 0.508 nan 8.230 nan 0.000 0.431 280 S N 3.674 119.203 115.700 -0.285 0.000 2.614 280 S HA 0.534 4.994 4.470 -0.016 0.000 0.288 280 S C -1.036 173.448 174.600 -0.194 0.000 1.137 280 S CA -0.563 57.531 58.200 -0.176 0.000 0.992 280 S CB 0.615 63.796 63.200 -0.031 0.000 1.026 280 S HN 0.382 nan 8.310 nan 0.000 0.486 281 F N 5.130 125.147 119.950 0.113 0.000 2.405 281 F HA 0.476 4.993 4.527 -0.017 0.000 0.358 281 F C 0.870 176.751 175.800 0.135 0.000 1.151 281 F CA -0.010 58.072 58.000 0.136 0.000 1.161 281 F CB 0.491 39.579 39.000 0.147 0.000 1.245 281 F HN 0.692 nan 8.300 nan 0.000 0.545 282 Q N 0.000 119.949 119.800 0.248 0.000 2.315 282 Q HA 0.000 4.330 4.340 -0.016 0.000 0.214 282 Q CA 0.000 55.910 55.803 0.179 0.000 1.022 282 Q CB 0.000 28.837 28.738 0.165 0.000 1.108 282 Q HN 0.000 nan 8.270 nan 0.000 0.481