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 3hbr_1_A DATA FIRST_RESID 25 DATA SEQUENCE WQENKSWNAH FTEHKSQGVV VLWNENKQQG FTNNLKRANQ AFLPASTFXI DATA SEQUENCE PNSLIALDLG VVKDEHQVFK WDGQTRDIAT WNRDHNLITA MKYSVVPVYQ DATA SEQUENCE EFARQIGEAR MSKMLHAFDY GNEDIXGNVD SFWLDGGIRI SATEQISFLR DATA SEQUENCE KLYHNKLHVS ERSQRIVKQA MLTEANGDYI IRAKTGYSTR IEPKIGWWVG DATA SEQUENCE WVELDDNVWF FAMNMDMPTS DGLGLRQAIT KEVLKQEKII P 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 25 W HA 0.000 nan 4.660 nan 0.000 0.303 25 W C 0.000 176.436 176.519 -0.138 0.000 1.175 25 W CA 0.000 57.291 57.345 -0.090 0.000 1.226 25 W CB 0.000 29.471 29.460 0.017 0.000 1.126 26 Q N 2.167 121.961 119.800 -0.011 0.000 2.312 26 Q HA 0.410 4.743 4.340 -0.012 0.000 0.263 26 Q C -0.700 175.351 176.000 0.085 0.000 0.995 26 Q CA -0.699 55.111 55.803 0.011 0.000 0.853 26 Q CB 2.033 30.754 28.738 -0.029 0.000 1.300 26 Q HN 0.432 nan 8.270 nan 0.000 0.448 27 E N 2.892 123.120 120.200 0.046 0.000 2.200 27 E HA 0.166 4.509 4.350 -0.012 0.000 0.283 27 E C -1.170 175.368 176.600 -0.104 0.000 1.015 27 E CA -0.216 56.178 56.400 -0.011 0.000 0.819 27 E CB 0.771 30.472 29.700 0.001 0.000 1.081 27 E HN 0.601 nan 8.360 nan 0.000 0.397 28 N N 4.161 122.687 118.700 -0.290 0.000 2.696 28 N HA 0.122 4.855 4.740 -0.012 0.000 0.246 28 N C 0.196 175.498 175.510 -0.346 0.000 1.057 28 N CA -0.234 52.563 53.050 -0.422 0.000 0.867 28 N CB 0.454 38.465 38.487 -0.793 0.000 1.141 28 N HN 0.355 nan 8.380 nan 0.000 0.517 29 K N 0.117 120.440 120.400 -0.128 0.000 2.442 29 K HA -0.089 4.224 4.320 -0.012 0.000 0.198 29 K C 1.928 178.553 176.600 0.041 0.000 1.042 29 K CA 0.843 57.119 56.287 -0.019 0.000 0.958 29 K CB 0.126 32.624 32.500 -0.004 0.000 0.766 29 K HN 0.489 nan 8.250 nan 0.000 0.474 30 S N 0.192 115.900 115.700 0.014 0.000 2.442 30 S HA -0.163 4.300 4.470 -0.012 0.000 0.236 30 S C 1.368 176.109 174.600 0.234 0.000 1.007 30 S CA 0.461 58.712 58.200 0.085 0.000 0.965 30 S CB -0.408 62.837 63.200 0.075 0.000 0.773 30 S HN 0.354 nan 8.310 nan 0.000 0.504 31 W N 2.865 124.235 121.300 0.117 0.000 2.421 31 W HA 0.123 4.780 4.660 -0.006 0.000 0.270 31 W C 1.734 178.401 176.519 0.247 0.000 1.233 31 W CA -0.105 57.378 57.345 0.229 0.000 1.226 31 W CB -1.426 28.216 29.460 0.304 0.000 1.121 31 W HN 0.381 nan 8.180 nan 0.000 0.579 32 N N 0.511 119.440 118.700 0.381 0.000 2.272 32 N HA -0.145 4.588 4.740 -0.012 0.000 0.185 32 N C 1.846 177.488 175.510 0.219 0.000 1.014 32 N CA 1.696 54.940 53.050 0.323 0.000 0.870 32 N CB -0.853 37.729 38.487 0.159 0.000 0.975 32 N HN 0.106 nan 8.380 nan 0.000 0.433 33 A N 1.211 124.047 122.820 0.027 0.000 1.986 33 A HA -0.198 4.115 4.320 -0.012 0.000 0.220 33 A C 1.711 179.201 177.584 -0.155 0.000 1.171 33 A CA 1.307 53.270 52.037 -0.124 0.000 0.640 33 A CB -0.627 18.219 19.000 -0.258 0.000 0.811 33 A HN 0.371 nan 8.150 nan 0.000 0.451 34 H N -2.195 116.931 119.070 0.094 0.000 2.470 34 H HA 0.024 4.574 4.556 -0.010 0.000 0.289 34 H C 1.764 177.048 175.328 -0.072 0.000 1.033 34 H CA 1.192 57.214 56.048 -0.045 0.000 1.331 34 H CB -0.325 29.352 29.762 -0.142 0.000 1.414 34 H HN 0.626 nan 8.280 nan 0.000 0.545 35 F N 1.057 121.105 119.950 0.164 0.000 2.118 35 F HA -0.106 4.416 4.527 -0.008 0.000 0.293 35 F C 2.693 178.539 175.800 0.076 0.000 1.102 35 F CA 1.053 59.135 58.000 0.136 0.000 1.247 35 F CB -0.679 38.389 39.000 0.113 0.000 1.017 35 F HN -0.027 nan 8.300 nan 0.000 0.475 36 T N -0.164 114.522 114.554 0.221 0.000 2.680 36 T HA -0.258 4.084 4.350 -0.012 0.000 0.268 36 T C 1.839 176.533 174.700 -0.010 0.000 1.033 36 T CA 1.699 63.850 62.100 0.084 0.000 1.152 36 T CB -0.361 68.531 68.868 0.041 0.000 0.859 36 T HN 0.249 nan 8.240 nan 0.000 0.452 37 E N 0.486 120.621 120.200 -0.108 0.000 2.108 37 E HA -0.197 4.146 4.350 -0.012 0.000 0.203 37 E C 1.319 177.686 176.600 -0.388 0.000 1.022 37 E CA 1.301 57.505 56.400 -0.325 0.000 0.823 37 E CB -0.191 29.181 29.700 -0.546 0.000 0.744 37 E HN 0.671 nan 8.360 nan 0.000 0.456 38 H N -0.545 118.534 119.070 0.015 0.000 2.486 38 H HA 0.123 4.671 4.556 -0.013 0.000 0.284 38 H C 0.330 175.673 175.328 0.025 0.000 1.103 38 H CA -0.013 56.038 56.048 0.005 0.000 1.089 38 H CB 0.602 30.351 29.762 -0.021 0.000 1.603 38 H HN -0.034 nan 8.280 nan 0.000 0.557 39 K N 1.557 122.018 120.400 0.102 0.000 3.078 39 K HA -0.177 4.136 4.320 -0.012 0.000 0.261 39 K C -1.013 175.659 176.600 0.119 0.000 0.947 39 K CA 0.325 56.665 56.287 0.089 0.000 0.702 39 K CB -1.748 30.787 32.500 0.057 0.000 1.318 39 K HN 0.199 nan 8.250 nan 0.000 0.473 40 S N 0.187 115.999 115.700 0.186 0.000 2.651 40 S HA 0.505 4.968 4.470 -0.012 0.000 0.291 40 S C -0.441 174.305 174.600 0.243 0.000 1.141 40 S CA -0.595 57.739 58.200 0.224 0.000 1.027 40 S CB 1.799 65.179 63.200 0.301 0.000 1.043 40 S HN 0.431 nan 8.310 nan 0.000 0.530 41 Q N 0.246 120.141 119.800 0.159 0.000 2.337 41 Q HA 0.694 5.027 4.340 -0.012 0.000 0.270 41 Q C -0.452 175.478 176.000 -0.116 0.000 1.043 41 Q CA -0.617 55.178 55.803 -0.014 0.000 0.794 41 Q CB 1.431 30.158 28.738 -0.018 0.000 1.281 41 Q HN 0.891 nan 8.270 nan 0.000 0.446 42 G N 0.817 109.298 108.800 -0.531 0.000 2.325 42 G HA2 0.396 4.348 3.960 -0.012 0.000 0.295 42 G HA3 0.396 4.348 3.960 -0.012 0.000 0.295 42 G C -2.046 172.430 174.900 -0.705 0.000 1.274 42 G CA -0.041 44.791 45.100 -0.447 0.000 0.857 42 G HN 0.805 nan 8.290 nan 0.000 0.499 43 V N -0.396 119.393 119.914 -0.209 0.000 2.656 43 V HA 0.751 4.864 4.120 -0.012 0.000 0.307 43 V C -0.846 175.457 176.094 0.347 0.000 1.051 43 V CA -0.651 61.663 62.300 0.024 0.000 0.893 43 V CB 1.790 33.663 31.823 0.084 0.000 0.999 43 V HN 0.877 nan 8.190 nan 0.000 0.426 44 V N 6.762 126.980 119.914 0.507 0.000 2.417 44 V HA 0.558 4.671 4.120 -0.012 0.000 0.291 44 V C -0.354 176.121 176.094 0.634 0.000 1.024 44 V CA -0.554 62.057 62.300 0.519 0.000 0.861 44 V CB 1.778 33.813 31.823 0.353 0.000 0.985 44 V HN 0.649 nan 8.190 nan 0.000 0.436 45 V N 6.210 126.481 119.914 0.595 0.000 2.417 45 V HA 0.538 4.651 4.120 -0.012 0.000 0.291 45 V C -0.527 176.019 176.094 0.754 0.000 1.024 45 V CA -0.575 62.141 62.300 0.693 0.000 0.861 45 V CB 1.609 33.777 31.823 0.575 0.000 0.985 45 V HN 0.523 nan 8.190 nan 0.000 0.436 46 L N 4.127 125.887 121.223 0.896 0.000 2.342 46 L HA 0.598 4.931 4.340 -0.012 0.000 0.271 46 L C -0.718 176.703 176.870 0.919 0.000 1.008 46 L CA -0.585 54.792 54.840 0.896 0.000 0.818 46 L CB 1.929 44.546 42.059 0.931 0.000 1.296 46 L HN 0.780 nan 8.230 nan 0.000 0.427 47 W N 4.138 125.788 121.300 0.584 0.000 2.647 47 W HA 0.272 4.924 4.660 -0.014 0.000 0.328 47 W C -0.657 175.889 176.519 0.046 0.000 1.018 47 W CA -0.666 56.838 57.345 0.265 0.000 1.245 47 W CB 1.780 31.367 29.460 0.211 0.000 1.356 47 W HN 0.526 nan 8.180 nan 0.000 0.443 48 N N 4.211 122.393 118.700 -0.863 0.000 2.401 48 N HA -0.038 4.695 4.740 -0.012 0.000 0.255 48 N C 0.763 175.720 175.510 -0.922 0.000 1.110 48 N CA 0.598 52.876 53.050 -1.288 0.000 0.949 48 N CB 1.385 39.139 38.487 -1.221 0.000 1.110 48 N HN 0.507 nan 8.380 nan 0.000 0.490 49 E N 3.822 123.722 120.200 -0.500 0.000 2.047 49 E HA -0.095 4.248 4.350 -0.012 0.000 0.191 49 E C 0.864 177.376 176.600 -0.146 0.000 0.987 49 E CA 1.385 57.728 56.400 -0.095 0.000 0.799 49 E CB 0.016 29.758 29.700 0.069 0.000 0.752 49 E HN 0.567 nan 8.360 nan 0.000 0.449 50 N N 0.360 118.929 118.700 -0.219 0.000 2.061 50 N HA -0.168 4.565 4.740 -0.012 0.000 0.193 50 N C 1.498 176.900 175.510 -0.180 0.000 1.030 50 N CA 1.414 54.372 53.050 -0.153 0.000 0.856 50 N CB -0.251 38.152 38.487 -0.140 0.000 1.023 50 N HN 0.037 nan 8.380 nan 0.000 0.424 51 K N 0.752 120.973 120.400 -0.298 0.000 2.418 51 K HA -0.002 4.311 4.320 -0.012 0.000 0.195 51 K C -0.149 176.229 176.600 -0.371 0.000 1.035 51 K CA 0.060 56.171 56.287 -0.294 0.000 1.003 51 K CB -0.006 32.327 32.500 -0.279 0.000 0.793 51 K HN 0.216 nan 8.250 nan 0.000 0.494 52 Q N 0.768 120.292 119.800 -0.461 0.000 2.439 52 Q HA -0.267 4.066 4.340 -0.012 0.000 0.325 52 Q C -1.493 173.935 176.000 -0.953 0.000 1.372 52 Q CA 1.112 56.662 55.803 -0.422 0.000 0.909 52 Q CB -1.838 26.909 28.738 0.016 0.000 1.167 52 Q HN 0.364 nan 8.270 nan 0.000 0.418 53 Q N -0.418 118.409 119.800 -1.622 0.000 2.289 53 Q HA 0.737 5.070 4.340 -0.012 0.000 0.270 53 Q C -0.256 174.730 176.000 -1.690 0.000 1.038 53 Q CA -0.443 54.499 55.803 -1.434 0.000 0.812 53 Q CB 2.322 30.591 28.738 -0.780 0.000 1.300 53 Q HN 0.467 nan 8.270 nan 0.000 0.427 54 G N 1.155 109.033 108.800 -1.537 0.000 2.489 54 G HA2 0.846 4.799 3.960 -0.012 0.000 0.327 54 G HA3 0.846 4.799 3.960 -0.012 0.000 0.327 54 G C -1.308 173.165 174.900 -0.713 0.000 1.189 54 G CA -0.320 44.252 45.100 -0.881 0.000 0.962 54 G HN 0.388 nan 8.290 nan 0.000 0.486 55 F N -1.137 119.068 119.950 0.425 0.000 2.619 55 F HA 0.719 5.240 4.527 -0.011 0.000 0.308 55 F C 0.137 176.236 175.800 0.498 0.000 1.097 55 F CA -0.727 57.497 58.000 0.373 0.000 0.953 55 F CB 2.892 42.097 39.000 0.341 0.000 1.287 55 F HN 0.621 nan 8.300 nan 0.000 0.446 56 T N 0.520 115.278 114.554 0.339 0.000 2.885 56 T HA 0.204 4.547 4.350 -0.012 0.000 0.322 56 T C -0.090 174.652 174.700 0.070 0.000 1.387 56 T CA -0.730 61.602 62.100 0.387 0.000 1.041 56 T CB 1.058 70.163 68.868 0.395 0.000 1.287 56 T HN 0.750 nan 8.240 nan 0.000 0.491 57 N N 2.671 121.548 118.700 0.294 0.000 2.463 57 N HA 0.034 4.767 4.740 -0.012 0.000 0.181 57 N C 0.262 175.817 175.510 0.075 0.000 1.078 57 N CA 0.203 53.344 53.050 0.152 0.000 0.902 57 N CB -0.032 38.697 38.487 0.404 0.000 0.970 57 N HN 0.635 nan 8.380 nan 0.000 0.451 58 N N -0.120 118.632 118.700 0.088 0.000 2.653 58 N HA 0.230 4.963 4.740 -0.012 0.000 0.261 58 N C 0.327 175.858 175.510 0.035 0.000 1.216 58 N CA -0.311 52.759 53.050 0.034 0.000 0.784 58 N CB 0.894 39.380 38.487 -0.002 0.000 1.327 58 N HN -0.144 nan 8.380 nan 0.000 0.539 59 L N 2.223 123.454 121.223 0.015 0.000 2.043 59 L HA -0.202 4.130 4.340 -0.012 0.000 0.212 59 L C 2.571 179.413 176.870 -0.045 0.000 1.075 59 L CA 1.314 56.139 54.840 -0.026 0.000 0.752 59 L CB -0.305 41.736 42.059 -0.030 0.000 0.891 59 L HN 0.581 nan 8.230 nan 0.000 0.432 60 K N 0.616 121.000 120.400 -0.026 0.000 2.009 60 K HA -0.247 4.066 4.320 -0.012 0.000 0.210 60 K C 2.418 179.011 176.600 -0.012 0.000 1.049 60 K CA 1.757 58.028 56.287 -0.028 0.000 0.929 60 K CB -0.108 32.380 32.500 -0.020 0.000 0.714 60 K HN 0.143 nan 8.250 nan 0.000 0.440 61 R N 0.087 120.597 120.500 0.016 0.000 2.148 61 R HA -0.058 4.275 4.340 -0.012 0.000 0.227 61 R C 2.082 178.442 176.300 0.099 0.000 1.103 61 R CA 1.125 57.266 56.100 0.068 0.000 0.983 61 R CB -0.237 30.100 30.300 0.061 0.000 0.874 61 R HN 0.304 nan 8.270 nan 0.000 0.451 62 A N 0.676 123.532 122.820 0.060 0.000 1.978 62 A HA -0.181 4.132 4.320 -0.012 0.000 0.220 62 A C 1.357 178.953 177.584 0.019 0.000 1.170 62 A CA 1.856 53.929 52.037 0.060 0.000 0.636 62 A CB -0.402 18.591 19.000 -0.013 0.000 0.810 62 A HN 0.527 nan 8.150 nan 0.000 0.448 63 N N -0.813 117.869 118.700 -0.030 0.000 2.214 63 N HA 0.124 4.857 4.740 -0.012 0.000 0.214 63 N C -0.253 175.228 175.510 -0.048 0.000 1.132 63 N CA -0.108 52.908 53.050 -0.056 0.000 0.856 63 N CB 0.396 38.818 38.487 -0.109 0.000 1.020 63 N HN 0.537 nan 8.380 nan 0.000 0.509 64 Q N 0.776 120.555 119.800 -0.035 0.000 2.261 64 Q HA 0.540 4.873 4.340 -0.012 0.000 0.252 64 Q C -0.601 175.233 176.000 -0.277 0.000 0.915 64 Q CA -0.496 55.195 55.803 -0.187 0.000 0.915 64 Q CB 1.662 30.256 28.738 -0.242 0.000 1.204 64 Q HN 0.188 nan 8.270 nan 0.000 0.421 65 A N 2.760 125.368 122.820 -0.354 0.000 2.303 65 A HA 0.763 5.076 4.320 -0.012 0.000 0.317 65 A C -1.061 176.250 177.584 -0.455 0.000 1.149 65 A CA -0.253 51.663 52.037 -0.202 0.000 0.822 65 A CB 0.439 19.402 19.000 -0.061 0.000 1.131 65 A HN 0.631 nan 8.150 nan 0.000 0.493 66 F N -0.263 119.828 119.950 0.236 0.000 2.643 66 F HA 0.464 4.985 4.527 -0.010 0.000 0.314 66 F C -0.085 175.947 175.800 0.386 0.000 1.096 66 F CA -0.730 57.405 58.000 0.225 0.000 0.953 66 F CB 1.499 40.522 39.000 0.038 0.000 1.345 66 F HN 0.385 nan 8.300 nan 0.000 0.468 67 L N 3.597 125.131 121.223 0.518 0.000 2.499 67 L HA 0.080 4.412 4.340 -0.012 0.000 0.273 67 L C -1.436 175.795 176.870 0.602 0.000 1.195 67 L CA -1.045 54.047 54.840 0.419 0.000 0.882 67 L CB 0.362 42.583 42.059 0.269 0.000 1.133 67 L HN 0.407 nan 8.230 nan 0.000 0.483 68 P HA -0.120 nan 4.420 nan 0.000 0.223 68 P C 0.881 178.344 177.300 0.271 0.000 1.151 68 P CA 1.163 64.340 63.100 0.128 0.000 0.787 68 P CB 0.171 31.966 31.700 0.159 0.000 0.788 69 A N -0.019 123.013 122.820 0.353 0.000 5.395 69 A HA -0.323 3.990 4.320 -0.012 0.000 0.324 69 A C 1.945 179.771 177.584 0.404 0.000 1.813 69 A CA 2.357 54.615 52.037 0.369 0.000 0.714 69 A CB -2.350 16.846 19.000 0.326 0.000 1.374 69 A HN 0.217 nan 8.150 nan 0.000 0.390 70 S N 0.353 116.229 115.700 0.292 0.000 2.555 70 S HA 0.037 4.500 4.470 -0.012 0.000 0.230 70 S C 1.845 176.465 174.600 0.032 0.000 0.978 70 S CA 1.778 60.069 58.200 0.150 0.000 0.934 70 S CB -0.656 62.621 63.200 0.129 0.000 0.766 70 S HN 1.535 nan 8.310 nan 0.000 0.533 71 T N -0.193 114.397 114.554 0.061 0.000 2.881 71 T HA -0.015 4.327 4.350 -0.012 0.000 0.270 71 T C 0.685 175.349 174.700 -0.061 0.000 1.068 71 T CA 0.297 62.369 62.100 -0.047 0.000 1.131 71 T CB -0.584 68.141 68.868 -0.239 0.000 0.871 71 T HN 0.234 nan 8.240 nan 0.000 0.479 75 P HA -0.109 nan 4.420 nan 0.000 0.220 75 P C 0.951 177.996 177.300 -0.426 0.000 1.148 75 P CA 1.755 64.616 63.100 -0.399 0.000 0.803 75 P CB -0.248 30.921 31.700 -0.884 0.000 0.782 76 N N -0.281 117.981 118.700 -0.730 0.000 2.084 76 N HA -0.104 4.628 4.740 -0.012 0.000 0.190 76 N C 1.827 177.309 175.510 -0.046 0.000 1.030 76 N CA 1.051 53.881 53.050 -0.367 0.000 0.849 76 N CB -0.036 38.255 38.487 -0.327 0.000 1.012 76 N HN -0.041 nan 8.380 nan 0.000 0.423 77 S N 0.786 116.518 115.700 0.053 0.000 2.370 77 S HA -0.102 4.361 4.470 -0.012 0.000 0.226 77 S C 1.919 176.508 174.600 -0.018 0.000 1.033 77 S CA 0.841 59.082 58.200 0.069 0.000 1.011 77 S CB -0.234 63.047 63.200 0.135 0.000 0.852 77 S HN 0.283 nan 8.310 nan 0.000 0.457 78 L N 0.768 121.996 121.223 0.008 0.000 2.056 78 L HA -0.061 4.272 4.340 -0.012 0.000 0.207 78 L C 2.178 179.098 176.870 0.082 0.000 1.078 78 L CA 1.071 55.949 54.840 0.064 0.000 0.749 78 L CB -0.529 41.604 42.059 0.123 0.000 0.901 78 L HN 0.303 nan 8.230 nan 0.000 0.433 79 I N -0.183 120.431 120.570 0.073 0.000 2.202 79 I HA -0.261 3.902 4.170 -0.012 0.000 0.242 79 I C 2.804 178.889 176.117 -0.052 0.000 1.091 79 I CA 1.175 62.489 61.300 0.024 0.000 1.368 79 I CB -0.536 37.462 38.000 -0.003 0.000 1.058 79 I HN 0.183 nan 8.210 nan 0.000 0.410 80 A N 0.909 123.648 122.820 -0.135 0.000 1.933 80 A HA -0.139 4.173 4.320 -0.012 0.000 0.218 80 A C 2.304 179.744 177.584 -0.240 0.000 1.175 80 A CA 1.411 53.275 52.037 -0.288 0.000 0.628 80 A CB -0.743 17.847 19.000 -0.684 0.000 0.814 80 A HN 0.351 nan 8.150 nan 0.000 0.444 81 L N -0.912 120.210 121.223 -0.169 0.000 2.005 81 L HA -0.176 4.157 4.340 -0.012 0.000 0.207 81 L C 2.383 179.220 176.870 -0.056 0.000 1.072 81 L CA 1.905 56.682 54.840 -0.105 0.000 0.744 81 L CB -0.512 41.508 42.059 -0.065 0.000 0.895 81 L HN 0.489 nan 8.230 nan 0.000 0.433 82 D N -0.149 120.237 120.400 -0.023 0.000 2.182 82 D HA -0.195 4.437 4.640 -0.012 0.000 0.201 82 D C 2.044 178.336 176.300 -0.013 0.000 0.986 82 D CA 1.017 55.018 54.000 0.001 0.000 0.847 82 D CB 0.064 40.889 40.800 0.041 0.000 0.942 82 D HN 0.226 nan 8.370 nan 0.000 0.467 83 L N -1.193 120.011 121.223 -0.032 0.000 2.591 83 L HA 0.265 4.598 4.340 -0.012 0.000 0.228 83 L C 1.717 178.566 176.870 -0.036 0.000 1.133 83 L CA 0.399 55.221 54.840 -0.031 0.000 0.880 83 L CB 0.032 42.070 42.059 -0.034 0.000 1.033 83 L HN 0.312 nan 8.230 nan 0.000 0.450 84 G N -0.338 108.433 108.800 -0.048 0.000 2.162 84 G HA2 -0.289 3.664 3.960 -0.012 0.000 0.260 84 G HA3 -0.289 3.664 3.960 -0.012 0.000 0.260 84 G C 0.818 175.687 174.900 -0.052 0.000 0.976 84 G CA 0.461 45.537 45.100 -0.041 0.000 0.655 84 G HN 0.142 nan 8.290 nan 0.000 0.533 85 V N -0.619 119.238 119.914 -0.096 0.000 2.407 85 V HA -0.021 4.092 4.120 -0.012 0.000 0.248 85 V C 1.590 177.598 176.094 -0.144 0.000 1.055 85 V CA 1.942 64.171 62.300 -0.118 0.000 1.049 85 V CB 0.022 31.744 31.823 -0.168 0.000 0.662 85 V HN 0.372 nan 8.190 nan 0.000 0.455 86 V N 0.403 120.189 119.914 -0.213 0.000 2.409 86 V HA 0.234 4.346 4.120 -0.012 0.000 0.291 86 V C 0.967 177.039 176.094 -0.037 0.000 1.020 86 V CA -0.602 61.638 62.300 -0.101 0.000 0.848 86 V CB 1.498 33.154 31.823 -0.278 0.000 0.990 86 V HN 0.345 nan 8.190 nan 0.000 0.430 87 K N 3.911 124.319 120.400 0.014 0.000 1.973 87 K HA -0.100 4.213 4.320 -0.012 0.000 0.212 87 K C 0.460 177.060 176.600 0.000 0.000 1.047 87 K CA 2.236 58.525 56.287 0.003 0.000 0.937 87 K CB 0.217 32.721 32.500 0.008 0.000 0.721 87 K HN 0.937 nan 8.250 nan 0.000 0.440 88 D N -2.043 118.359 120.400 0.004 0.000 2.825 88 D HA -0.057 4.576 4.640 -0.012 0.000 0.327 88 D C 0.010 176.284 176.300 -0.043 0.000 1.277 88 D CA -0.554 53.439 54.000 -0.012 0.000 0.950 88 D CB 0.137 40.951 40.800 0.023 0.000 1.438 88 D HN 0.181 nan 8.370 nan 0.000 0.526 89 E N -0.477 119.633 120.200 -0.150 0.000 2.516 89 E HA -0.122 4.220 4.350 -0.012 0.000 0.199 89 E C 0.267 176.717 176.600 -0.251 0.000 1.069 89 E CA 0.986 57.271 56.400 -0.191 0.000 0.876 89 E CB -0.538 29.009 29.700 -0.255 0.000 0.843 89 E HN 0.651 nan 8.360 nan 0.000 0.530 90 H N -0.091 118.972 119.070 -0.013 0.000 2.750 90 H HA 0.171 4.719 4.556 -0.013 0.000 0.263 90 H C 0.588 175.845 175.328 -0.118 0.000 0.964 90 H CA -0.269 55.755 56.048 -0.041 0.000 1.205 90 H CB 0.516 30.261 29.762 -0.030 0.000 1.454 90 H HN 0.081 nan 8.280 nan 0.000 0.503 91 Q N 2.038 121.784 119.800 -0.090 0.000 2.286 91 Q HA 0.049 4.382 4.340 -0.012 0.000 0.290 91 Q C -0.703 174.935 176.000 -0.605 0.000 1.049 91 Q CA -0.057 55.563 55.803 -0.305 0.000 0.923 91 Q CB 0.640 29.177 28.738 -0.335 0.000 1.183 91 Q HN 0.107 nan 8.270 nan 0.000 0.383 92 V N 5.883 125.526 119.914 -0.451 0.000 2.465 92 V HA 0.256 4.369 4.120 -0.012 0.000 0.279 92 V C -0.596 175.234 176.094 -0.438 0.000 1.045 92 V CA -0.213 61.867 62.300 -0.367 0.000 0.938 92 V CB 0.760 32.514 31.823 -0.114 0.000 0.986 92 V HN 0.597 nan 8.190 nan 0.000 0.467 93 F N 4.476 124.503 119.950 0.128 0.000 2.308 93 F HA 0.449 4.968 4.527 -0.014 0.000 0.370 93 F C 0.795 176.675 175.800 0.134 0.000 1.100 93 F CA -0.861 57.215 58.000 0.126 0.000 1.108 93 F CB 0.714 39.790 39.000 0.126 0.000 1.293 93 F HN 0.327 nan 8.300 nan 0.000 0.478 94 K N 1.955 122.496 120.400 0.234 0.000 2.382 94 K HA -0.049 4.264 4.320 -0.012 0.000 0.275 94 K C -0.280 176.484 176.600 0.273 0.000 1.009 94 K CA -0.475 55.933 56.287 0.201 0.000 0.970 94 K CB 0.833 33.411 32.500 0.130 0.000 0.934 94 K HN 0.576 nan 8.250 nan 0.000 0.479 95 W N 4.537 125.890 121.300 0.087 0.000 2.193 95 W HA -0.054 4.601 4.660 -0.009 0.000 0.338 95 W C 0.588 177.152 176.519 0.074 0.000 1.310 95 W CA -0.211 57.188 57.345 0.092 0.000 1.243 95 W CB 0.316 29.822 29.460 0.077 0.000 1.165 95 W HN 0.708 nan 8.180 nan 0.000 0.566 96 D N 2.416 122.625 120.400 -0.317 0.000 2.349 96 D HA 0.095 4.727 4.640 -0.012 0.000 0.224 96 D C 1.671 177.548 176.300 -0.705 0.000 1.029 96 D CA 0.651 54.425 54.000 -0.376 0.000 0.879 96 D CB -0.339 40.373 40.800 -0.147 0.000 0.906 96 D HN 0.776 nan 8.370 nan 0.000 0.528 97 G N -0.174 107.639 108.800 -1.644 0.000 2.205 97 G HA2 -0.325 3.628 3.960 -0.012 0.000 0.261 97 G HA3 -0.325 3.628 3.960 -0.012 0.000 0.261 97 G C 0.019 174.326 174.900 -0.988 0.000 0.980 97 G CA 0.135 44.253 45.100 -1.636 0.000 0.632 97 G HN 0.490 nan 8.290 nan 0.000 0.533 98 Q N 1.577 121.056 119.800 -0.534 0.000 2.294 98 Q HA 0.517 4.850 4.340 -0.012 0.000 0.257 98 Q C 0.621 176.867 176.000 0.410 0.000 0.955 98 Q CA 0.361 56.157 55.803 -0.012 0.000 0.936 98 Q CB 1.286 30.036 28.738 0.021 0.000 1.188 98 Q HN 0.449 nan 8.270 nan 0.000 0.420 99 T N 1.370 116.180 114.554 0.426 0.000 2.884 99 T HA 0.444 4.787 4.350 -0.012 0.000 0.298 99 T C 0.001 174.869 174.700 0.279 0.000 0.998 99 T CA -0.528 61.846 62.100 0.457 0.000 1.124 99 T CB 0.789 69.844 68.868 0.312 0.000 0.931 99 T HN 0.503 nan 8.240 nan 0.000 0.531 100 R N 1.994 122.645 120.500 0.251 0.000 2.919 100 R HA 0.379 4.712 4.340 -0.012 0.000 0.260 100 R C 0.843 177.160 176.300 0.028 0.000 1.067 100 R CA -0.950 55.257 56.100 0.179 0.000 1.003 100 R CB 1.158 31.657 30.300 0.333 0.000 1.192 100 R HN 0.678 nan 8.270 nan 0.000 0.488 101 D N 0.861 121.231 120.400 -0.050 0.000 2.133 101 D HA -0.173 4.460 4.640 -0.012 0.000 0.192 101 D C 0.671 176.821 176.300 -0.250 0.000 1.001 101 D CA 1.603 55.518 54.000 -0.141 0.000 0.844 101 D CB -0.054 40.646 40.800 -0.167 0.000 0.944 101 D HN 0.309 nan 8.370 nan 0.000 0.447 102 I N 1.293 121.577 120.570 -0.477 0.000 2.312 102 I HA 0.190 4.353 4.170 -0.012 0.000 0.291 102 I C 1.415 177.298 176.117 -0.391 0.000 1.031 102 I CA -0.456 60.484 61.300 -0.600 0.000 1.293 102 I CB 1.583 38.831 38.000 -1.253 0.000 1.403 102 I HN -0.112 nan 8.210 nan 0.000 0.484 103 A N 5.104 127.774 122.820 -0.251 0.000 1.908 103 A HA -0.194 4.118 4.320 -0.012 0.000 0.218 103 A C 2.197 179.675 177.584 -0.177 0.000 1.181 103 A CA 2.415 54.342 52.037 -0.183 0.000 0.627 103 A CB -0.882 18.028 19.000 -0.151 0.000 0.818 103 A HN 0.812 nan 8.150 nan 0.000 0.445 104 T N -4.722 109.724 114.554 -0.180 0.000 3.025 104 T HA -0.162 4.181 4.350 -0.012 0.000 0.270 104 T C 1.284 176.096 174.700 0.188 0.000 1.126 104 T CA 1.065 63.069 62.100 -0.160 0.000 1.105 104 T CB -0.447 68.152 68.868 -0.448 0.000 0.884 104 T HN 0.581 nan 8.240 nan 0.000 0.522 105 W N 1.859 123.123 121.300 -0.060 0.000 2.770 105 W HA 0.376 5.027 4.660 -0.015 0.000 0.256 105 W C 0.846 177.278 176.519 -0.144 0.000 1.291 105 W CA -0.964 56.392 57.345 0.017 0.000 1.396 105 W CB -0.791 28.691 29.460 0.035 0.000 1.114 105 W HN 0.237 nan 8.180 nan 0.000 0.637 106 N N 1.378 119.932 118.700 -0.243 0.000 2.484 106 N HA 0.038 4.771 4.740 -0.012 0.000 0.245 106 N C 0.389 174.954 175.510 -1.574 0.000 1.184 106 N CA 0.216 52.605 53.050 -1.103 0.000 0.884 106 N CB -0.181 37.826 38.487 -0.799 0.000 1.182 106 N HN 0.314 nan 8.380 nan 0.000 0.493 107 R N -1.793 118.243 120.500 -0.774 0.000 2.766 107 R HA 0.392 4.725 4.340 -0.012 0.000 0.270 107 R C -1.617 174.591 176.300 -0.154 0.000 1.035 107 R CA -0.688 55.178 56.100 -0.391 0.000 0.911 107 R CB 0.618 30.704 30.300 -0.356 0.000 1.243 107 R HN -0.260 nan 8.270 nan 0.000 0.460 108 D N 1.075 121.419 120.400 -0.093 0.000 2.372 108 D HA 0.296 4.929 4.640 -0.012 0.000 0.243 108 D C -0.443 175.686 176.300 -0.285 0.000 1.121 108 D CA 0.540 54.522 54.000 -0.029 0.000 0.898 108 D CB 0.447 41.262 40.800 0.025 0.000 1.202 108 D HN 0.295 nan 8.370 nan 0.000 0.428 109 H N 0.490 119.675 119.070 0.192 0.000 2.851 109 H HA 0.282 4.830 4.556 -0.014 0.000 0.372 109 H C 0.028 175.499 175.328 0.239 0.000 1.158 109 H CA -0.665 55.517 56.048 0.224 0.000 1.159 109 H CB 1.759 31.673 29.762 0.253 0.000 1.757 109 H HN 0.486 nan 8.280 nan 0.000 0.546 110 N N 1.096 119.997 118.700 0.335 0.000 2.671 110 N HA 0.086 4.819 4.740 -0.012 0.000 0.303 110 N C 0.814 176.577 175.510 0.421 0.000 1.277 110 N CA -0.697 52.507 53.050 0.256 0.000 0.933 110 N CB 1.821 40.363 38.487 0.091 0.000 1.190 110 N HN 0.280 nan 8.380 nan 0.000 0.600 111 L N 0.248 121.707 121.223 0.393 0.000 2.079 111 L HA -0.125 4.208 4.340 -0.012 0.000 0.210 111 L C 2.096 179.102 176.870 0.228 0.000 1.081 111 L CA 1.313 56.358 54.840 0.343 0.000 0.752 111 L CB -0.453 41.754 42.059 0.247 0.000 0.896 111 L HN 0.600 nan 8.230 nan 0.000 0.433 112 I N -0.412 120.252 120.570 0.156 0.000 2.099 112 I HA -0.283 3.879 4.170 -0.012 0.000 0.239 112 I C 2.561 178.758 176.117 0.132 0.000 1.066 112 I CA 2.155 63.520 61.300 0.109 0.000 1.324 112 I CB -2.136 35.905 38.000 0.069 0.000 1.037 112 I HN 0.484 nan 8.210 nan 0.000 0.401 113 T N -0.557 114.131 114.554 0.225 0.000 2.985 113 T HA 0.093 4.436 4.350 -0.012 0.000 0.266 113 T C 2.016 176.848 174.700 0.221 0.000 1.076 113 T CA 0.913 63.199 62.100 0.310 0.000 1.135 113 T CB -0.395 68.838 68.868 0.608 0.000 0.890 113 T HN 0.274 nan 8.240 nan 0.000 0.480 114 A N 1.337 124.264 122.820 0.178 0.000 1.930 114 A HA 0.129 4.441 4.320 -0.012 0.000 0.217 114 A C 2.368 180.041 177.584 0.148 0.000 1.175 114 A CA 1.751 53.819 52.037 0.051 0.000 0.627 114 A CB -0.765 18.333 19.000 0.164 0.000 0.815 114 A HN 0.528 nan 8.150 nan 0.000 0.443 115 M N -0.214 119.498 119.600 0.187 0.000 2.077 115 M HA -0.098 4.375 4.480 -0.012 0.000 0.261 115 M C 2.093 178.378 176.300 -0.025 0.000 1.070 115 M CA 2.320 57.655 55.300 0.058 0.000 1.125 115 M CB -0.253 32.397 32.600 0.082 0.000 1.339 115 M HN 0.372 nan 8.290 nan 0.000 0.409 116 K N -1.028 119.326 120.400 -0.078 0.000 2.113 116 K HA -0.211 4.101 4.320 -0.012 0.000 0.208 116 K C 0.790 177.195 176.600 -0.324 0.000 1.047 116 K CA 1.750 57.882 56.287 -0.258 0.000 0.928 116 K CB -0.164 32.055 32.500 -0.469 0.000 0.716 116 K HN 0.471 nan 8.250 nan 0.000 0.446 117 Y N 0.432 120.779 120.300 0.078 0.000 2.485 117 Y HA 0.245 4.787 4.550 -0.014 0.000 0.260 117 Y C 0.148 176.183 175.900 0.224 0.000 1.173 117 Y CA -0.213 57.976 58.100 0.149 0.000 1.252 117 Y CB 0.469 39.035 38.460 0.176 0.000 1.123 117 Y HN -0.098 nan 8.280 nan 0.000 0.524 118 S N 0.210 116.002 115.700 0.154 0.000 3.484 118 S HA -0.136 4.327 4.470 -0.012 0.000 0.384 118 S C -0.067 174.463 174.600 -0.117 0.000 0.932 118 S CA 0.323 58.556 58.200 0.053 0.000 1.293 118 S CB -1.799 61.510 63.200 0.181 0.000 0.919 118 S HN 0.161 nan 8.310 nan 0.000 0.540 119 V N 2.504 122.203 119.914 -0.357 0.000 2.223 119 V HA 0.066 4.178 4.120 -0.012 0.000 0.249 119 V C 1.718 177.349 176.094 -0.771 0.000 1.233 119 V CA -0.051 61.684 62.300 -0.942 0.000 1.131 119 V CB 0.565 31.989 31.823 -0.664 0.000 1.298 119 V HN 0.579 nan 8.190 nan 0.000 0.498 120 V N 6.211 125.497 119.914 -1.047 0.000 2.250 120 V HA -0.214 3.899 4.120 -0.012 0.000 0.253 120 V C 0.172 176.091 176.094 -0.292 0.000 1.065 120 V CA 2.707 64.718 62.300 -0.481 0.000 1.039 120 V CB -1.383 30.211 31.823 -0.382 0.000 0.647 120 V HN 0.704 nan 8.190 nan 0.000 0.446 121 P HA -0.062 nan 4.420 nan 0.000 0.220 121 P C 1.864 179.051 177.300 -0.188 0.000 1.148 121 P CA 1.049 64.060 63.100 -0.148 0.000 0.803 121 P CB -0.108 31.576 31.700 -0.027 0.000 0.782 122 V N -1.354 118.378 119.914 -0.304 0.000 2.343 122 V HA -0.239 3.874 4.120 -0.012 0.000 0.247 122 V C 2.294 177.778 176.094 -1.018 0.000 1.051 122 V CA 1.846 63.787 62.300 -0.599 0.000 1.036 122 V CB -1.384 30.079 31.823 -0.599 0.000 0.654 122 V HN 0.021 nan 8.190 nan 0.000 0.451 123 Y N -0.072 119.802 120.300 -0.710 0.000 2.420 123 Y HA -0.069 4.473 4.550 -0.013 0.000 0.292 123 Y C 2.649 178.465 175.900 -0.139 0.000 1.119 123 Y CA 0.903 58.640 58.100 -0.605 0.000 1.229 123 Y CB -0.166 38.084 38.460 -0.350 0.000 1.026 123 Y HN 0.266 nan 8.280 nan 0.000 0.554 124 Q N -0.025 119.873 119.800 0.163 0.000 2.096 124 Q HA -0.282 4.051 4.340 -0.012 0.000 0.204 124 Q C 2.012 178.090 176.000 0.129 0.000 0.982 124 Q CA 1.936 57.892 55.803 0.255 0.000 0.850 124 Q CB -0.152 28.657 28.738 0.119 0.000 0.901 124 Q HN 0.428 nan 8.270 nan 0.000 0.422 125 E N 0.338 120.522 120.200 -0.027 0.000 2.110 125 E HA -0.181 4.162 4.350 -0.012 0.000 0.193 125 E C 1.537 178.205 176.600 0.112 0.000 0.988 125 E CA 1.075 57.477 56.400 0.002 0.000 0.804 125 E CB -0.097 29.565 29.700 -0.063 0.000 0.745 125 E HN 0.195 nan 8.360 nan 0.000 0.458 126 F N 0.828 120.703 119.950 -0.125 0.000 2.069 126 F HA -0.120 4.399 4.527 -0.013 0.000 0.298 126 F C 2.451 178.246 175.800 -0.007 0.000 1.113 126 F CA 1.128 59.043 58.000 -0.141 0.000 1.214 126 F CB -1.555 37.282 39.000 -0.271 0.000 0.978 126 F HN 0.194 nan 8.300 nan 0.000 0.474 127 A N 0.018 123.012 122.820 0.290 0.000 1.902 127 A HA -0.185 4.128 4.320 -0.012 0.000 0.217 127 A C 2.391 180.122 177.584 0.246 0.000 1.181 127 A CA 1.429 53.652 52.037 0.311 0.000 0.623 127 A CB -0.685 18.612 19.000 0.495 0.000 0.818 127 A HN 0.304 nan 8.150 nan 0.000 0.443 128 R N -0.606 120.015 120.500 0.202 0.000 2.096 128 R HA -0.153 4.179 4.340 -0.012 0.000 0.235 128 R C 2.388 178.754 176.300 0.110 0.000 1.127 128 R CA 1.696 57.879 56.100 0.140 0.000 0.968 128 R CB -0.300 30.064 30.300 0.108 0.000 0.861 128 R HN 0.691 nan 8.270 nan 0.000 0.440 129 Q N 0.136 120.004 119.800 0.113 0.000 2.172 129 Q HA -0.064 4.268 4.340 -0.012 0.000 0.200 129 Q C 2.132 178.170 176.000 0.063 0.000 0.964 129 Q CA 0.975 56.828 55.803 0.082 0.000 0.855 129 Q CB 0.032 28.819 28.738 0.081 0.000 0.918 129 Q HN 0.378 nan 8.270 nan 0.000 0.444 130 I N 0.120 120.737 120.570 0.078 0.000 2.163 130 I HA -0.120 4.043 4.170 -0.012 0.000 0.240 130 I C 1.150 177.302 176.117 0.058 0.000 1.081 130 I CA 1.004 62.340 61.300 0.060 0.000 1.353 130 I CB -0.533 37.516 38.000 0.081 0.000 1.054 130 I HN 0.276 nan 8.210 nan 0.000 0.407 131 G N 0.939 109.790 108.800 0.084 0.000 2.712 131 G HA2 -0.236 3.717 3.960 -0.012 0.000 0.686 131 G HA3 -0.236 3.717 3.960 -0.012 0.000 0.686 131 G C 0.441 175.371 174.900 0.049 0.000 1.321 131 G CA 0.091 45.229 45.100 0.063 0.000 0.813 131 G HN 0.493 nan 8.290 nan 0.000 0.599 132 E N 0.693 120.910 120.200 0.028 0.000 2.106 132 E HA 0.025 4.368 4.350 -0.012 0.000 0.192 132 E C 2.619 179.196 176.600 -0.038 0.000 0.984 132 E CA 1.871 58.263 56.400 -0.013 0.000 0.806 132 E CB -0.242 29.445 29.700 -0.023 0.000 0.750 132 E HN 1.324 nan 8.360 nan 0.000 0.458 133 A N 1.752 124.557 122.820 -0.024 0.000 1.859 133 A HA -0.206 4.107 4.320 -0.012 0.000 0.217 133 A C 2.316 179.879 177.584 -0.036 0.000 1.198 133 A CA 1.902 53.920 52.037 -0.031 0.000 0.629 133 A CB -0.603 18.385 19.000 -0.020 0.000 0.830 133 A HN 0.249 nan 8.150 nan 0.000 0.446 134 R N -1.978 118.508 120.500 -0.023 0.000 2.115 134 R HA 0.004 4.337 4.340 -0.012 0.000 0.226 134 R C 2.207 178.479 176.300 -0.046 0.000 1.100 134 R CA 1.343 57.425 56.100 -0.031 0.000 0.980 134 R CB -0.304 29.985 30.300 -0.018 0.000 0.875 134 R HN 0.608 nan 8.270 nan 0.000 0.445 135 M N 0.279 119.866 119.600 -0.022 0.000 2.086 135 M HA -0.144 4.328 4.480 -0.012 0.000 0.261 135 M C 2.305 178.561 176.300 -0.073 0.000 1.067 135 M CA 1.733 57.026 55.300 -0.012 0.000 1.116 135 M CB -0.178 32.460 32.600 0.063 0.000 1.348 135 M HN 0.003 nan 8.290 nan 0.000 0.407 136 S N -0.206 115.436 115.700 -0.096 0.000 2.368 136 S HA -0.203 4.260 4.470 -0.012 0.000 0.224 136 S C 2.050 176.610 174.600 -0.066 0.000 1.029 136 S CA 1.805 59.944 58.200 -0.103 0.000 0.988 136 S CB -0.453 62.680 63.200 -0.111 0.000 0.838 136 S HN 0.610 nan 8.310 nan 0.000 0.462 137 K N 0.138 120.497 120.400 -0.068 0.000 2.057 137 K HA -0.064 4.248 4.320 -0.012 0.000 0.207 137 K C 2.296 178.836 176.600 -0.101 0.000 1.049 137 K CA 1.617 57.874 56.287 -0.049 0.000 0.931 137 K CB -0.235 32.238 32.500 -0.044 0.000 0.714 137 K HN 0.340 nan 8.250 nan 0.000 0.440 138 M N 0.793 120.271 119.600 -0.203 0.000 2.099 138 M HA -0.132 4.341 4.480 -0.012 0.000 0.262 138 M C 2.247 178.131 176.300 -0.693 0.000 1.067 138 M CA 1.405 56.409 55.300 -0.493 0.000 1.124 138 M CB -0.537 31.762 32.600 -0.502 0.000 1.353 138 M HN 0.239 nan 8.290 nan 0.000 0.410 139 L N -1.375 119.658 121.223 -0.317 0.000 2.083 139 L HA -0.262 4.071 4.340 -0.012 0.000 0.209 139 L C 2.712 179.618 176.870 0.060 0.000 1.083 139 L CA 1.243 56.045 54.840 -0.064 0.000 0.752 139 L CB -1.060 41.056 42.059 0.096 0.000 0.899 139 L HN 0.441 nan 8.230 nan 0.000 0.433 140 H N 0.377 119.411 119.070 -0.060 0.000 2.326 140 H HA -0.150 4.399 4.556 -0.012 0.000 0.301 140 H C 2.186 177.493 175.328 -0.036 0.000 1.081 140 H CA 1.409 57.444 56.048 -0.023 0.000 1.334 140 H CB 0.369 30.111 29.762 -0.033 0.000 1.385 140 H HN 0.325 nan 8.280 nan 0.000 0.504 141 A N 0.867 123.616 122.820 -0.119 0.000 1.917 141 A HA -0.192 4.120 4.320 -0.012 0.000 0.219 141 A C 2.326 179.799 177.584 -0.185 0.000 1.182 141 A CA 1.478 53.382 52.037 -0.222 0.000 0.633 141 A CB -1.352 17.553 19.000 -0.158 0.000 0.819 141 A HN 0.539 nan 8.150 nan 0.000 0.448 142 F N -1.553 118.330 119.950 -0.112 0.000 2.661 142 F HA -0.018 4.503 4.527 -0.011 0.000 0.298 142 F C 1.091 176.919 175.800 0.046 0.000 1.137 142 F CA 0.369 58.383 58.000 0.023 0.000 1.454 142 F CB 0.079 39.182 39.000 0.173 0.000 1.103 142 F HN 0.299 nan 8.300 nan 0.000 0.577 143 D N 0.043 120.517 120.400 0.123 0.000 2.837 143 D HA -0.311 4.322 4.640 -0.012 0.000 0.230 143 D C -0.365 176.014 176.300 0.132 0.000 1.152 143 D CA 0.411 54.442 54.000 0.052 0.000 0.736 143 D CB -1.898 38.903 40.800 0.001 0.000 1.084 143 D HN 0.436 nan 8.370 nan 0.000 0.429 144 Y N 0.362 120.717 120.300 0.091 0.000 2.624 144 Y HA 0.397 4.939 4.550 -0.013 0.000 0.354 144 Y C 1.642 177.568 175.900 0.044 0.000 1.051 144 Y CA 1.215 59.333 58.100 0.031 0.000 1.377 144 Y CB -0.100 38.380 38.460 0.035 0.000 1.168 144 Y HN 0.314 nan 8.280 nan 0.000 0.525 145 G N 4.933 113.564 108.800 -0.281 0.000 2.634 145 G HA2 -0.478 3.475 3.960 -0.012 0.000 0.309 145 G HA3 -0.478 3.475 3.960 -0.012 0.000 0.309 145 G C 0.944 175.837 174.900 -0.013 0.000 1.265 145 G CA 0.835 45.831 45.100 -0.173 0.000 0.998 145 G HN 0.984 nan 8.290 nan 0.000 0.551 146 N N 0.942 119.659 118.700 0.029 0.000 2.398 146 N HA 0.176 4.909 4.740 -0.012 0.000 0.188 146 N C 0.585 176.145 175.510 0.084 0.000 1.122 146 N CA 0.994 54.074 53.050 0.051 0.000 0.866 146 N CB 0.148 38.658 38.487 0.039 0.000 0.970 146 N HN 0.838 nan 8.380 nan 0.000 0.462 147 E N 0.071 120.354 120.200 0.138 0.000 2.586 147 E HA -0.184 4.159 4.350 -0.012 0.000 0.259 147 E C -1.182 175.448 176.600 0.049 0.000 1.107 147 E CA 0.455 56.941 56.400 0.143 0.000 0.754 147 E CB -1.261 28.523 29.700 0.141 0.000 1.335 147 E HN 0.445 nan 8.360 nan 0.000 0.411 148 D N 1.292 121.724 120.400 0.053 0.000 2.524 148 D HA 0.078 4.710 4.640 -0.012 0.000 0.222 148 D C 0.773 177.019 176.300 -0.090 0.000 1.142 148 D CA -0.273 53.723 54.000 -0.007 0.000 0.973 148 D CB 0.131 40.950 40.800 0.031 0.000 1.025 148 D HN 0.210 nan 8.370 nan 0.000 0.519 152 N N 0.778 119.498 118.700 0.034 0.000 2.451 152 N HA 0.315 5.048 4.740 -0.012 0.000 0.264 152 N C 1.754 177.394 175.510 0.217 0.000 1.167 152 N CA -0.180 52.922 53.050 0.088 0.000 0.898 152 N CB 0.843 39.391 38.487 0.101 0.000 1.176 152 N HN 0.100 nan 8.380 nan 0.000 0.507 153 V N 0.058 120.085 119.914 0.188 0.000 2.323 153 V HA -0.169 3.944 4.120 -0.012 0.000 0.244 153 V C 1.560 177.938 176.094 0.473 0.000 1.041 153 V CA 1.660 64.151 62.300 0.318 0.000 1.025 153 V CB -0.379 31.558 31.823 0.189 0.000 0.656 153 V HN 0.511 nan 8.190 nan 0.000 0.451 154 D N -0.019 120.525 120.400 0.241 0.000 2.325 154 D HA 0.003 4.636 4.640 -0.012 0.000 0.225 154 D C 1.375 177.484 176.300 -0.318 0.000 1.096 154 D CA 1.022 55.131 54.000 0.182 0.000 0.844 154 D CB 0.114 40.987 40.800 0.122 0.000 0.925 154 D HN 0.601 nan 8.370 nan 0.000 0.513 155 S N -1.098 114.357 115.700 -0.408 0.000 2.800 155 S HA 0.061 4.524 4.470 -0.012 0.000 0.266 155 S C 1.269 175.424 174.600 -0.740 0.000 1.029 155 S CA -0.494 57.209 58.200 -0.828 0.000 1.302 155 S CB -1.463 61.478 63.200 -0.430 0.000 1.212 155 S HN 0.175 nan 8.310 nan 0.000 0.683 156 F N 2.171 121.927 119.950 -0.324 0.000 2.202 156 F HA 0.062 4.582 4.527 -0.011 0.000 0.301 156 F C 1.858 177.568 175.800 -0.150 0.000 1.082 156 F CA 0.810 58.715 58.000 -0.158 0.000 1.313 156 F CB -1.452 37.520 39.000 -0.046 0.000 1.024 156 F HN 0.508 nan 8.300 nan 0.000 0.495 157 W N -0.336 120.421 121.300 -0.905 0.000 2.937 157 W HA 0.251 4.903 4.660 -0.013 0.000 0.245 157 W C 0.803 177.169 176.519 -0.255 0.000 1.306 157 W CA 0.083 57.024 57.345 -0.673 0.000 1.470 157 W CB -0.515 28.281 29.460 -1.106 0.000 1.132 157 W HN 0.006 nan 8.180 nan 0.000 0.675 158 L N 1.053 121.902 121.223 -0.624 0.000 2.577 158 L HA 0.181 4.513 4.340 -0.012 0.000 0.225 158 L C 0.628 177.372 176.870 -0.210 0.000 1.053 158 L CA 1.360 55.961 54.840 -0.398 0.000 0.866 158 L CB -0.358 41.341 42.059 -0.599 0.000 1.132 158 L HN 0.163 nan 8.230 nan 0.000 0.486 159 D N -3.182 117.094 120.400 -0.206 0.000 2.523 159 D HA 0.231 4.864 4.640 -0.012 0.000 0.269 159 D C 0.812 177.086 176.300 -0.042 0.000 1.374 159 D CA 0.325 54.267 54.000 -0.098 0.000 0.820 159 D CB -0.316 40.421 40.800 -0.105 0.000 1.211 159 D HN 0.040 nan 8.370 nan 0.000 0.502 160 G N -0.250 108.540 108.800 -0.016 0.000 2.641 160 G HA2 0.468 4.420 3.960 -0.012 0.000 0.239 160 G HA3 0.468 4.420 3.960 -0.012 0.000 0.239 160 G C 0.902 175.844 174.900 0.071 0.000 1.402 160 G CA -0.433 44.698 45.100 0.052 0.000 1.046 160 G HN 0.127 nan 8.290 nan 0.000 0.565 161 G N -1.178 107.674 108.800 0.087 0.000 2.939 161 G HA2 0.179 4.132 3.960 -0.012 0.000 0.210 161 G HA3 0.179 4.132 3.960 -0.012 0.000 0.210 161 G C 0.659 175.616 174.900 0.095 0.000 1.160 161 G CA -0.314 44.827 45.100 0.069 0.000 0.770 161 G HN 0.429 nan 8.290 nan 0.000 0.543 162 I N 1.798 122.461 120.570 0.155 0.000 2.668 162 I HA 0.186 4.348 4.170 -0.012 0.000 0.285 162 I C -0.291 175.929 176.117 0.172 0.000 1.168 162 I CA -0.125 61.290 61.300 0.192 0.000 1.424 162 I CB 0.398 38.596 38.000 0.331 0.000 1.377 162 I HN -0.040 nan 8.210 nan 0.000 0.560 163 R N 7.661 128.248 120.500 0.145 0.000 2.673 163 R HA 0.638 4.971 4.340 -0.012 0.000 0.281 163 R C -1.291 175.067 176.300 0.098 0.000 0.991 163 R CA -0.867 55.317 56.100 0.140 0.000 0.896 163 R CB 2.220 32.564 30.300 0.074 0.000 1.201 163 R HN 0.638 nan 8.270 nan 0.000 0.457 164 I N 0.445 121.112 120.570 0.161 0.000 2.722 164 I HA 0.325 4.488 4.170 -0.012 0.000 0.295 164 I C -0.200 176.096 176.117 0.299 0.000 1.161 164 I CA -0.334 61.007 61.300 0.069 0.000 1.032 164 I CB 2.278 40.150 38.000 -0.214 0.000 1.244 164 I HN 0.801 nan 8.210 nan 0.000 0.421 165 S N 5.089 120.905 115.700 0.194 0.000 2.693 165 S HA 0.612 5.075 4.470 -0.012 0.000 0.276 165 S C 1.055 175.875 174.600 0.367 0.000 1.192 165 S CA 0.057 58.425 58.200 0.280 0.000 0.994 165 S CB 1.753 65.014 63.200 0.102 0.000 1.012 165 S HN 0.828 nan 8.310 nan 0.000 0.550 166 A N 1.326 124.399 122.820 0.422 0.000 1.902 166 A HA -0.041 4.272 4.320 -0.012 0.000 0.217 166 A C 2.390 180.137 177.584 0.272 0.000 1.181 166 A CA 2.261 54.559 52.037 0.434 0.000 0.623 166 A CB -2.097 17.152 19.000 0.416 0.000 0.818 166 A HN 1.185 nan 8.150 nan 0.000 0.443 167 T N -1.577 113.067 114.554 0.149 0.000 2.720 167 T HA -0.192 4.151 4.350 -0.012 0.000 0.268 167 T C 1.599 176.334 174.700 0.058 0.000 1.037 167 T CA 1.617 63.756 62.100 0.066 0.000 1.144 167 T CB -0.498 68.286 68.868 -0.141 0.000 0.864 167 T HN 0.636 nan 8.240 nan 0.000 0.444 168 E N 0.894 121.115 120.200 0.035 0.000 2.110 168 E HA -0.130 4.213 4.350 -0.012 0.000 0.193 168 E C 2.731 179.333 176.600 0.004 0.000 0.988 168 E CA 0.939 57.333 56.400 -0.011 0.000 0.804 168 E CB -0.130 29.532 29.700 -0.063 0.000 0.745 168 E HN 0.548 nan 8.360 nan 0.000 0.458 169 Q N 0.331 120.160 119.800 0.049 0.000 2.061 169 Q HA -0.198 4.134 4.340 -0.012 0.000 0.204 169 Q C 2.320 178.401 176.000 0.134 0.000 0.984 169 Q CA 1.030 56.886 55.803 0.089 0.000 0.846 169 Q CB -0.172 28.628 28.738 0.103 0.000 0.902 169 Q HN 0.356 nan 8.270 nan 0.000 0.421 170 I N 0.811 121.452 120.570 0.119 0.000 2.163 170 I HA -0.222 3.940 4.170 -0.012 0.000 0.243 170 I C 2.299 178.309 176.117 -0.178 0.000 1.085 170 I CA 1.208 62.529 61.300 0.034 0.000 1.347 170 I CB -1.278 36.801 38.000 0.131 0.000 1.044 170 I HN 0.088 nan 8.210 nan 0.000 0.408 171 S N 0.941 116.563 115.700 -0.131 0.000 2.356 171 S HA -0.212 4.251 4.470 -0.012 0.000 0.223 171 S C 1.956 176.488 174.600 -0.115 0.000 1.032 171 S CA 1.365 59.453 58.200 -0.187 0.000 1.005 171 S CB -0.711 62.421 63.200 -0.113 0.000 0.867 171 S HN 0.456 nan 8.310 nan 0.000 0.449 172 F N 2.359 122.229 119.950 -0.134 0.000 2.069 172 F HA -0.149 4.371 4.527 -0.013 0.000 0.298 172 F C 1.921 177.667 175.800 -0.089 0.000 1.113 172 F CA 1.384 59.333 58.000 -0.085 0.000 1.214 172 F CB -0.339 38.661 39.000 -0.001 0.000 0.978 172 F HN 0.073 nan 8.300 nan 0.000 0.474 173 L N 0.241 121.361 121.223 -0.172 0.000 2.079 173 L HA -0.254 4.079 4.340 -0.012 0.000 0.210 173 L C 2.653 179.344 176.870 -0.298 0.000 1.081 173 L CA 1.534 56.298 54.840 -0.126 0.000 0.752 173 L CB -0.699 41.511 42.059 0.252 0.000 0.896 173 L HN 0.136 nan 8.230 nan 0.000 0.433 174 R N 0.144 120.282 120.500 -0.604 0.000 2.081 174 R HA -0.167 4.166 4.340 -0.012 0.000 0.235 174 R C 2.313 178.443 176.300 -0.282 0.000 1.131 174 R CA 1.346 56.987 56.100 -0.765 0.000 0.960 174 R CB -0.234 29.556 30.300 -0.850 0.000 0.856 174 R HN 0.409 nan 8.270 nan 0.000 0.436 175 K N 0.474 120.714 120.400 -0.265 0.000 2.057 175 K HA -0.136 4.177 4.320 -0.012 0.000 0.206 175 K C 2.079 178.546 176.600 -0.222 0.000 1.050 175 K CA 0.964 57.144 56.287 -0.178 0.000 0.935 175 K CB -0.291 32.100 32.500 -0.183 0.000 0.715 175 K HN 0.017 nan 8.250 nan 0.000 0.439 176 L N 0.777 121.765 121.223 -0.392 0.000 2.012 176 L HA -0.233 4.100 4.340 -0.012 0.000 0.210 176 L C 2.270 179.015 176.870 -0.208 0.000 1.073 176 L CA 1.692 56.333 54.840 -0.332 0.000 0.748 176 L CB -0.750 41.064 42.059 -0.408 0.000 0.891 176 L HN 0.175 nan 8.230 nan 0.000 0.431 177 Y N 0.025 120.065 120.300 -0.433 0.000 2.114 177 Y HA -0.291 4.251 4.550 -0.014 0.000 0.282 177 Y C 2.227 177.859 175.900 -0.447 0.000 1.165 177 Y CA 2.290 59.998 58.100 -0.653 0.000 1.148 177 Y CB -0.390 37.526 38.460 -0.907 0.000 0.972 177 Y HN 0.379 nan 8.280 nan 0.000 0.504 178 H N 0.937 119.897 119.070 -0.183 0.000 2.592 178 H HA 0.094 4.643 4.556 -0.011 0.000 0.291 178 H C 0.163 175.391 175.328 -0.167 0.000 1.052 178 H CA 0.598 56.536 56.048 -0.184 0.000 1.175 178 H CB -0.666 29.061 29.762 -0.059 0.000 1.378 178 H HN 0.423 nan 8.280 nan 0.000 0.576 179 N N 0.966 119.605 118.700 -0.102 0.000 2.696 179 N HA -0.217 4.516 4.740 -0.012 0.000 0.249 179 N C 0.902 176.395 175.510 -0.028 0.000 1.090 179 N CA 0.651 53.657 53.050 -0.074 0.000 0.716 179 N CB -0.873 37.572 38.487 -0.070 0.000 1.020 179 N HN 0.509 nan 8.380 nan 0.000 0.548 180 K N -0.241 120.147 120.400 -0.019 0.000 2.426 180 K HA 0.158 4.471 4.320 -0.012 0.000 0.193 180 K C 0.955 177.601 176.600 0.077 0.000 1.028 180 K CA 0.198 56.495 56.287 0.017 0.000 1.047 180 K CB 0.356 32.860 32.500 0.007 0.000 0.821 180 K HN 0.258 nan 8.250 nan 0.000 0.513 181 L N 0.852 122.096 121.223 0.036 0.000 2.466 181 L HA 0.061 4.393 4.340 -0.012 0.000 0.257 181 L C 0.376 177.450 176.870 0.340 0.000 1.189 181 L CA -0.412 54.506 54.840 0.130 0.000 0.813 181 L CB 0.274 42.258 42.059 -0.126 0.000 1.118 181 L HN 0.114 nan 8.230 nan 0.000 0.471 182 H N 0.965 120.182 119.070 0.245 0.000 2.768 182 H HA 0.326 4.874 4.556 -0.012 0.000 0.228 182 H C -0.455 175.013 175.328 0.232 0.000 1.812 182 H CA -0.334 55.836 56.048 0.203 0.000 1.273 182 H CB -0.659 29.211 29.762 0.180 0.000 1.631 182 H HN 0.282 nan 8.280 nan 0.000 0.526 183 V N -2.553 117.529 119.914 0.280 0.000 3.181 183 V HA 0.572 4.684 4.120 -0.012 0.000 0.308 183 V C 0.423 176.573 176.094 0.094 0.000 1.214 183 V CA -1.294 61.118 62.300 0.188 0.000 1.053 183 V CB 1.696 33.658 31.823 0.231 0.000 1.069 183 V HN 0.390 nan 8.190 nan 0.000 0.441 184 S N -0.664 115.070 115.700 0.056 0.000 2.566 184 S HA 0.059 4.521 4.470 -0.012 0.000 0.280 184 S C 0.976 175.584 174.600 0.014 0.000 1.343 184 S CA 0.884 59.099 58.200 0.025 0.000 1.036 184 S CB 0.465 63.674 63.200 0.014 0.000 0.866 184 S HN 1.106 nan 8.310 nan 0.000 0.526 185 E N 1.541 121.741 120.200 -0.001 0.000 2.085 185 E HA -0.269 4.074 4.350 -0.012 0.000 0.194 185 E C 2.260 178.852 176.600 -0.014 0.000 0.994 185 E CA 1.308 57.700 56.400 -0.014 0.000 0.801 185 E CB -0.151 29.538 29.700 -0.020 0.000 0.743 185 E HN 0.791 nan 8.360 nan 0.000 0.453 186 R N 0.127 120.622 120.500 -0.008 0.000 2.094 186 R HA -0.161 4.171 4.340 -0.012 0.000 0.239 186 R C 2.445 178.741 176.300 -0.007 0.000 1.137 186 R CA 2.071 58.167 56.100 -0.007 0.000 0.943 186 R CB -0.285 30.013 30.300 -0.004 0.000 0.850 186 R HN 0.071 nan 8.270 nan 0.000 0.433 187 S N 0.453 116.152 115.700 -0.001 0.000 2.382 187 S HA -0.163 4.300 4.470 -0.012 0.000 0.228 187 S C 1.841 176.439 174.600 -0.004 0.000 1.027 187 S CA 1.344 59.544 58.200 0.000 0.000 0.991 187 S CB -0.127 63.084 63.200 0.017 0.000 0.823 187 S HN 0.451 nan 8.310 nan 0.000 0.469 188 Q N 0.571 120.365 119.800 -0.011 0.000 2.050 188 Q HA -0.036 4.297 4.340 -0.012 0.000 0.202 188 Q C 2.471 178.461 176.000 -0.016 0.000 0.980 188 Q CA 1.058 56.843 55.803 -0.029 0.000 0.840 188 Q CB -0.164 28.545 28.738 -0.050 0.000 0.898 188 Q HN 0.426 nan 8.270 nan 0.000 0.424 189 R N 0.262 120.751 120.500 -0.017 0.000 2.091 189 R HA -0.131 4.202 4.340 -0.012 0.000 0.238 189 R C 2.244 178.543 176.300 -0.002 0.000 1.136 189 R CA 1.312 57.406 56.100 -0.010 0.000 0.959 189 R CB -0.327 29.964 30.300 -0.015 0.000 0.856 189 R HN 0.284 nan 8.270 nan 0.000 0.437 190 I N 0.078 120.644 120.570 -0.008 0.000 2.252 190 I HA -0.228 3.934 4.170 -0.012 0.000 0.245 190 I C 2.201 178.315 176.117 -0.004 0.000 1.102 190 I CA 0.966 62.258 61.300 -0.012 0.000 1.385 190 I CB -0.140 37.848 38.000 -0.021 0.000 1.064 190 I HN -0.034 nan 8.210 nan 0.000 0.414 191 V N 0.862 120.776 119.914 0.000 0.000 2.427 191 V HA -0.259 3.853 4.120 -0.012 0.000 0.248 191 V C 2.366 178.460 176.094 0.000 0.000 1.051 191 V CA 1.719 64.022 62.300 0.005 0.000 1.048 191 V CB -0.701 31.123 31.823 0.001 0.000 0.666 191 V HN 0.383 nan 8.190 nan 0.000 0.456 192 K N -0.210 120.203 120.400 0.023 0.000 2.148 192 K HA -0.230 4.082 4.320 -0.012 0.000 0.204 192 K C 2.259 178.860 176.600 0.002 0.000 1.050 192 K CA 1.488 57.803 56.287 0.045 0.000 0.942 192 K CB -0.157 32.437 32.500 0.156 0.000 0.724 192 K HN 0.542 nan 8.250 nan 0.000 0.446 193 Q N 0.878 120.681 119.800 0.006 0.000 2.020 193 Q HA -0.172 4.160 4.340 -0.012 0.000 0.202 193 Q C 2.058 178.049 176.000 -0.016 0.000 0.982 193 Q CA 1.735 57.536 55.803 -0.003 0.000 0.838 193 Q CB -0.179 28.555 28.738 -0.006 0.000 0.899 193 Q HN 0.308 nan 8.270 nan 0.000 0.423 194 A N 0.532 123.346 122.820 -0.010 0.000 2.024 194 A HA -0.165 4.148 4.320 -0.012 0.000 0.220 194 A C 1.973 179.542 177.584 -0.025 0.000 1.164 194 A CA 1.540 53.577 52.037 -0.000 0.000 0.643 194 A CB -0.520 18.501 19.000 0.035 0.000 0.806 194 A HN 0.524 nan 8.150 nan 0.000 0.451 195 M N -0.904 118.657 119.600 -0.066 0.000 2.557 195 M HA 0.061 4.534 4.480 -0.012 0.000 0.259 195 M C 0.555 176.780 176.300 -0.125 0.000 1.086 195 M CA -0.010 55.215 55.300 -0.125 0.000 1.096 195 M CB -0.351 32.101 32.600 -0.247 0.000 1.424 195 M HN 0.398 nan 8.290 nan 0.000 0.488 196 L N 0.578 121.751 121.223 -0.084 0.000 2.559 196 L HA -0.038 4.294 4.340 -0.012 0.000 0.274 196 L C 0.678 177.534 176.870 -0.022 0.000 1.205 196 L CA 1.190 55.993 54.840 -0.061 0.000 0.907 196 L CB 0.499 42.542 42.059 -0.027 0.000 1.153 196 L HN 0.066 nan 8.230 nan 0.000 0.490 197 T N 3.126 117.686 114.554 0.010 0.000 3.098 197 T HA 0.205 4.548 4.350 -0.012 0.000 0.246 197 T C -0.135 174.620 174.700 0.093 0.000 0.983 197 T CA 0.248 62.397 62.100 0.082 0.000 1.094 197 T CB 0.214 69.203 68.868 0.202 0.000 1.035 197 T HN 0.673 nan 8.240 nan 0.000 0.456 198 E N -0.147 120.114 120.200 0.103 0.000 2.321 198 E HA 0.633 4.976 4.350 -0.012 0.000 0.278 198 E C -2.028 174.594 176.600 0.037 0.000 0.902 198 E CA -0.710 55.749 56.400 0.100 0.000 0.758 198 E CB 1.972 31.805 29.700 0.221 0.000 1.213 198 E HN 0.295 nan 8.360 nan 0.000 0.426 199 A N 3.621 126.404 122.820 -0.061 0.000 2.520 199 A HA 0.707 5.020 4.320 -0.012 0.000 0.298 199 A C -1.397 176.044 177.584 -0.238 0.000 1.051 199 A CA -0.759 51.186 52.037 -0.152 0.000 0.690 199 A CB 1.709 20.670 19.000 -0.066 0.000 1.281 199 A HN 0.576 nan 8.150 nan 0.000 0.402 200 N N -0.224 118.255 118.700 -0.368 0.000 2.761 200 N HA 0.589 5.321 4.740 -0.012 0.000 0.283 200 N C 1.078 176.466 175.510 -0.203 0.000 1.377 200 N CA 0.163 53.010 53.050 -0.338 0.000 0.791 200 N CB 1.678 39.808 38.487 -0.595 0.000 1.540 200 N HN 0.720 nan 8.380 nan 0.000 0.539 201 G N -0.891 107.827 108.800 -0.136 0.000 2.848 201 G HA2 -0.082 3.871 3.960 -0.012 0.000 0.208 201 G HA3 -0.082 3.871 3.960 -0.012 0.000 0.208 201 G C 0.244 175.117 174.900 -0.046 0.000 1.152 201 G CA 0.461 45.519 45.100 -0.070 0.000 0.789 201 G HN 0.476 nan 8.290 nan 0.000 0.531 202 D N -1.473 118.879 120.400 -0.081 0.000 2.431 202 D HA 0.172 4.804 4.640 -0.012 0.000 0.227 202 D C 0.240 176.627 176.300 0.144 0.000 1.030 202 D CA 0.466 54.490 54.000 0.041 0.000 0.897 202 D CB 0.652 41.524 40.800 0.121 0.000 1.058 202 D HN 0.510 nan 8.370 nan 0.000 0.500 203 Y N -1.285 119.024 120.300 0.016 0.000 2.677 203 Y HA 0.575 5.119 4.550 -0.011 0.000 0.334 203 Y C -1.863 174.057 175.900 0.032 0.000 1.196 203 Y CA -1.397 56.720 58.100 0.028 0.000 1.059 203 Y CB 0.752 39.221 38.460 0.015 0.000 1.315 203 Y HN -0.338 nan 8.280 nan 0.000 0.455 204 I N 3.042 123.756 120.570 0.241 0.000 2.466 204 I HA 0.479 4.642 4.170 -0.012 0.000 0.289 204 I C -1.028 175.220 176.117 0.219 0.000 1.026 204 I CA -0.727 60.670 61.300 0.162 0.000 1.078 204 I CB 2.013 40.084 38.000 0.117 0.000 1.249 204 I HN 0.534 nan 8.210 nan 0.000 0.429 205 I N 6.318 126.994 120.570 0.178 0.000 2.362 205 I HA 0.431 4.593 4.170 -0.012 0.000 0.289 205 I C -0.275 175.767 176.117 -0.124 0.000 0.994 205 I CA -0.546 60.786 61.300 0.054 0.000 1.158 205 I CB 1.133 39.234 38.000 0.169 0.000 1.315 205 I HN 0.455 nan 8.210 nan 0.000 0.451 206 R N 5.501 125.734 120.500 -0.445 0.000 2.445 206 R HA 0.896 5.229 4.340 -0.012 0.000 0.308 206 R C -0.780 175.079 176.300 -0.736 0.000 0.961 206 R CA -0.605 55.136 56.100 -0.599 0.000 0.862 206 R CB 2.186 31.974 30.300 -0.854 0.000 1.144 206 R HN 0.729 nan 8.270 nan 0.000 0.447 207 A N 2.156 124.710 122.820 -0.443 0.000 2.540 207 A HA 0.675 4.988 4.320 -0.012 0.000 0.291 207 A C -1.768 175.728 177.584 -0.146 0.000 1.083 207 A CA -0.727 51.053 52.037 -0.428 0.000 0.650 207 A CB 1.918 20.580 19.000 -0.563 0.000 1.292 207 A HN 0.466 nan 8.150 nan 0.000 0.435 208 K N 0.376 120.744 120.400 -0.052 0.000 2.553 208 K HA 0.607 4.919 4.320 -0.012 0.000 0.250 208 K C -0.397 176.393 176.600 0.318 0.000 0.953 208 K CA 0.451 56.799 56.287 0.101 0.000 0.800 208 K CB 1.521 34.014 32.500 -0.013 0.000 1.243 208 K HN 1.157 nan 8.250 nan 0.000 0.435 209 T N 0.122 114.897 114.554 0.369 0.000 2.882 209 T HA 0.780 5.123 4.350 -0.012 0.000 0.287 209 T C 0.465 175.345 174.700 0.300 0.000 1.014 209 T CA -0.375 61.959 62.100 0.390 0.000 1.049 209 T CB 1.422 70.426 68.868 0.226 0.000 1.001 209 T HN 0.606 nan 8.240 nan 0.000 0.525 210 G N -0.141 108.887 108.800 0.379 0.000 2.660 210 G HA2 0.580 4.533 3.960 -0.012 0.000 0.294 210 G HA3 0.580 4.533 3.960 -0.012 0.000 0.294 210 G C -2.196 172.974 174.900 0.450 0.000 1.369 210 G CA -1.043 44.293 45.100 0.393 0.000 0.912 210 G HN 0.919 nan 8.290 nan 0.000 0.479 211 Y N 0.901 121.343 120.300 0.237 0.000 2.298 211 Y HA 0.551 5.095 4.550 -0.010 0.000 0.322 211 Y C -0.733 175.266 175.900 0.164 0.000 1.138 211 Y CA -0.826 57.376 58.100 0.170 0.000 1.127 211 Y CB 1.838 40.371 38.460 0.123 0.000 1.178 211 Y HN 0.626 nan 8.280 nan 0.000 0.428 212 S N 3.564 119.370 115.700 0.177 0.000 2.448 212 S HA 0.308 4.771 4.470 -0.012 0.000 0.320 212 S C 0.497 175.029 174.600 -0.112 0.000 1.071 212 S CA 0.249 58.476 58.200 0.045 0.000 1.113 212 S CB 0.685 63.995 63.200 0.184 0.000 0.972 212 S HN 0.856 nan 8.310 nan 0.000 0.465 213 T N 2.183 116.594 114.554 -0.238 0.000 2.975 213 T HA 0.305 4.648 4.350 -0.012 0.000 0.261 213 T C 1.375 176.007 174.700 -0.114 0.000 0.984 213 T CA -0.359 61.597 62.100 -0.240 0.000 0.911 213 T CB -0.010 68.598 68.868 -0.434 0.000 1.127 213 T HN 0.501 nan 8.240 nan 0.000 0.514 214 R N 0.336 120.783 120.500 -0.088 0.000 2.161 214 R HA 0.416 4.749 4.340 -0.012 0.000 0.213 214 R C 0.141 176.424 176.300 -0.028 0.000 1.055 214 R CA 0.640 56.703 56.100 -0.061 0.000 0.996 214 R CB 0.086 30.341 30.300 -0.076 0.000 0.901 214 R HN 0.420 nan 8.270 nan 0.000 0.456 215 I N 0.908 121.475 120.570 -0.005 0.000 2.608 215 I HA 0.167 4.330 4.170 -0.012 0.000 0.295 215 I C -0.264 175.878 176.117 0.042 0.000 1.049 215 I CA -1.052 60.261 61.300 0.022 0.000 1.063 215 I CB 2.276 40.298 38.000 0.037 0.000 1.248 215 I HN -0.132 nan 8.210 nan 0.000 0.424 216 E N 5.580 125.806 120.200 0.044 0.000 2.366 216 E HA 0.271 4.614 4.350 -0.012 0.000 0.266 216 E C -2.162 174.495 176.600 0.095 0.000 1.051 216 E CA -1.482 54.953 56.400 0.057 0.000 0.884 216 E CB 0.291 30.017 29.700 0.042 0.000 1.006 216 E HN 0.325 nan 8.360 nan 0.000 0.417 217 P HA 0.193 nan 4.420 nan 0.000 0.286 217 P C -0.742 176.601 177.300 0.072 0.000 1.269 217 P CA -0.441 62.713 63.100 0.090 0.000 0.787 217 P CB 0.754 32.515 31.700 0.102 0.000 0.920 218 K N 3.061 123.496 120.400 0.057 0.000 2.491 218 K HA 0.146 4.459 4.320 -0.012 0.000 0.279 218 K C 0.602 177.242 176.600 0.067 0.000 1.026 218 K CA 0.487 56.818 56.287 0.073 0.000 1.070 218 K CB -0.347 32.215 32.500 0.103 0.000 0.887 218 K HN 0.518 nan 8.250 nan 0.000 0.481 219 I N -1.787 118.828 120.570 0.075 0.000 2.994 219 I HA 0.594 4.757 4.170 -0.012 0.000 0.306 219 I C -0.142 176.030 176.117 0.093 0.000 1.195 219 I CA -1.168 60.102 61.300 -0.050 0.000 1.001 219 I CB 2.356 40.118 38.000 -0.397 0.000 1.244 219 I HN 0.451 nan 8.210 nan 0.000 0.437 220 G N 2.198 110.994 108.800 -0.007 0.000 2.400 220 G HA2 0.573 4.526 3.960 -0.012 0.000 0.333 220 G HA3 0.573 4.526 3.960 -0.012 0.000 0.333 220 G C -1.997 172.936 174.900 0.054 0.000 1.143 220 G CA -0.405 44.739 45.100 0.074 0.000 0.914 220 G HN 0.598 nan 8.290 nan 0.000 0.480 221 W N 0.744 122.136 121.300 0.153 0.000 2.864 221 W HA 0.647 5.298 4.660 -0.015 0.000 0.343 221 W C -1.983 174.745 176.519 0.347 0.000 1.109 221 W CA -1.472 56.006 57.345 0.221 0.000 1.192 221 W CB 2.606 32.199 29.460 0.221 0.000 1.426 221 W HN 0.448 nan 8.180 nan 0.000 0.529 222 W N 4.479 126.109 121.300 0.550 0.000 2.968 222 W HA 0.500 5.150 4.660 -0.017 0.000 0.337 222 W C -1.425 175.440 176.519 0.577 0.000 1.060 222 W CA -1.280 56.340 57.345 0.457 0.000 1.240 222 W CB 0.960 30.629 29.460 0.349 0.000 1.370 222 W HN 0.201 nan 8.180 nan 0.000 0.459 223 V N 4.298 124.306 119.914 0.156 0.000 2.888 223 V HA 1.066 5.179 4.120 -0.012 0.000 0.309 223 V C -0.179 175.487 176.094 -0.714 0.000 1.114 223 V CA 0.016 62.196 62.300 -0.200 0.000 0.940 223 V CB 1.222 33.017 31.823 -0.046 0.000 1.021 223 V HN 1.286 nan 8.190 nan 0.000 0.426 224 G N 2.561 110.679 108.800 -1.136 0.000 2.513 224 G HA2 0.483 4.436 3.960 -0.012 0.000 0.182 224 G HA3 0.483 4.436 3.960 -0.012 0.000 0.182 224 G C -1.594 172.778 174.900 -0.879 0.000 1.190 224 G CA 0.326 44.841 45.100 -0.975 0.000 0.987 224 G HN 2.299 nan 8.290 nan 0.000 0.479 225 W N -1.441 119.426 121.300 -0.720 0.000 3.059 225 W HA 0.731 5.386 4.660 -0.008 0.000 0.329 225 W C -1.674 174.760 176.519 -0.141 0.000 1.246 225 W CA -1.118 55.952 57.345 -0.459 0.000 1.190 225 W CB 1.229 30.218 29.460 -0.785 0.000 1.423 225 W HN 1.032 nan 8.180 nan 0.000 0.571 226 V N 2.263 122.320 119.914 0.238 0.000 2.378 226 V HA 0.461 4.573 4.120 -0.012 0.000 0.288 226 V C -0.579 175.652 176.094 0.228 0.000 1.016 226 V CA -0.525 61.899 62.300 0.207 0.000 0.840 226 V CB 1.295 33.188 31.823 0.116 0.000 0.994 226 V HN 0.625 nan 8.190 nan 0.000 0.431 227 E N 7.144 127.500 120.200 0.259 0.000 2.167 227 E HA 0.476 4.818 4.350 -0.012 0.000 0.284 227 E C -0.865 175.849 176.600 0.189 0.000 1.016 227 E CA -0.278 56.252 56.400 0.215 0.000 0.817 227 E CB 1.639 31.500 29.700 0.268 0.000 1.080 227 E HN 0.635 nan 8.360 nan 0.000 0.397 228 L N 1.877 123.194 121.223 0.156 0.000 2.298 228 L HA 0.275 4.607 4.340 -0.012 0.000 0.268 228 L C 1.071 178.006 176.870 0.108 0.000 1.010 228 L CA -0.960 53.968 54.840 0.146 0.000 0.812 228 L CB 0.752 42.909 42.059 0.165 0.000 1.331 228 L HN 0.358 nan 8.230 nan 0.000 0.450 229 D N 0.562 121.017 120.400 0.092 0.000 2.149 229 D HA -0.211 4.422 4.640 -0.012 0.000 0.194 229 D C 1.115 177.453 176.300 0.064 0.000 1.001 229 D CA 2.094 56.136 54.000 0.071 0.000 0.849 229 D CB -0.009 40.826 40.800 0.059 0.000 0.939 229 D HN 0.713 nan 8.370 nan 0.000 0.449 230 D N -1.942 118.497 120.400 0.066 0.000 2.479 230 D HA 0.049 4.681 4.640 -0.012 0.000 0.216 230 D C 0.350 176.671 176.300 0.036 0.000 1.110 230 D CA -0.161 53.869 54.000 0.050 0.000 0.841 230 D CB 0.608 41.439 40.800 0.052 0.000 1.040 230 D HN 0.175 nan 8.370 nan 0.000 0.505 231 N N -0.588 118.137 118.700 0.041 0.000 2.825 231 N HA 0.374 5.107 4.740 -0.012 0.000 0.253 231 N C -2.229 173.254 175.510 -0.046 0.000 1.426 231 N CA -0.800 52.237 53.050 -0.022 0.000 0.851 231 N CB 3.124 41.602 38.487 -0.016 0.000 1.470 231 N HN -0.096 nan 8.380 nan 0.000 0.517 232 V N 0.933 120.727 119.914 -0.200 0.000 2.760 232 V HA 0.658 4.771 4.120 -0.012 0.000 0.309 232 V C -1.942 173.949 176.094 -0.338 0.000 1.077 232 V CA -0.433 61.681 62.300 -0.311 0.000 0.910 232 V CB 1.290 32.656 31.823 -0.762 0.000 1.008 232 V HN 0.715 nan 8.190 nan 0.000 0.424 233 W N 5.866 127.024 121.300 -0.235 0.000 2.362 233 W HA 0.673 5.327 4.660 -0.010 0.000 0.316 233 W C -0.574 175.922 176.519 -0.039 0.000 1.024 233 W CA -0.595 56.726 57.345 -0.039 0.000 1.270 233 W CB 1.620 31.102 29.460 0.037 0.000 1.273 233 W HN 0.482 nan 8.180 nan 0.000 0.424 234 F N 4.537 124.728 119.950 0.400 0.000 2.375 234 F HA 0.488 5.010 4.527 -0.009 0.000 0.333 234 F C 0.336 176.409 175.800 0.456 0.000 1.104 234 F CA -0.539 57.661 58.000 0.334 0.000 1.149 234 F CB 0.509 39.651 39.000 0.236 0.000 1.190 234 F HN 0.135 nan 8.300 nan 0.000 0.533 235 F N 0.506 120.707 119.950 0.417 0.000 2.613 235 F HA 0.923 5.443 4.527 -0.012 0.000 0.314 235 F C -1.305 174.674 175.800 0.300 0.000 1.075 235 F CA -1.778 56.418 58.000 0.327 0.000 0.945 235 F CB 1.497 40.590 39.000 0.155 0.000 1.310 235 F HN 0.561 nan 8.300 nan 0.000 0.467 236 A N 3.867 127.047 122.820 0.599 0.000 2.480 236 A HA 0.715 5.028 4.320 -0.012 0.000 0.289 236 A C -1.421 176.528 177.584 0.608 0.000 1.044 236 A CA -0.490 51.880 52.037 0.555 0.000 0.761 236 A CB 1.180 20.455 19.000 0.458 0.000 1.289 236 A HN 1.328 nan 8.150 nan 0.000 0.401 237 M N 1.690 121.677 119.600 0.644 0.000 2.464 237 M HA 0.850 5.322 4.480 -0.012 0.000 0.308 237 M C -0.902 175.557 176.300 0.265 0.000 1.127 237 M CA -0.585 54.991 55.300 0.461 0.000 0.913 237 M CB 1.658 34.521 32.600 0.438 0.000 1.689 237 M HN 0.689 nan 8.290 nan 0.000 0.445 238 N N 2.890 121.577 118.700 -0.022 0.000 2.455 238 N HA 0.907 5.639 4.740 -0.012 0.000 0.278 238 N C -1.426 173.970 175.510 -0.191 0.000 1.291 238 N CA -0.864 51.954 53.050 -0.387 0.000 0.780 238 N CB 1.913 39.703 38.487 -1.162 0.000 1.520 238 N HN 1.074 nan 8.380 nan 0.000 0.486 239 M N -1.946 117.515 119.600 -0.232 0.000 2.471 239 M HA 0.506 4.978 4.480 -0.012 0.000 0.284 239 M C -2.006 174.209 176.300 -0.140 0.000 1.203 239 M CA -0.881 54.369 55.300 -0.085 0.000 0.915 239 M CB 1.920 34.604 32.600 0.140 0.000 1.734 239 M HN 0.178 nan 8.290 nan 0.000 0.485 240 D N 2.996 123.340 120.400 -0.093 0.000 2.493 240 D HA 0.247 4.880 4.640 -0.012 0.000 0.240 240 D C -0.632 175.660 176.300 -0.014 0.000 1.142 240 D CA 0.782 54.750 54.000 -0.053 0.000 0.872 240 D CB 0.801 41.591 40.800 -0.017 0.000 1.173 240 D HN 0.642 nan 8.370 nan 0.000 0.467 241 M N 5.098 124.704 119.600 0.011 0.000 2.746 241 M HA 0.232 4.705 4.480 -0.012 0.000 0.209 241 M C -2.131 174.217 176.300 0.081 0.000 1.077 241 M CA -1.919 53.399 55.300 0.030 0.000 0.695 241 M CB 1.779 34.407 32.600 0.046 0.000 1.416 241 M HN 0.040 nan 8.290 nan 0.000 0.459 242 P HA -0.001 nan 4.420 nan 0.000 0.222 242 P C 0.058 177.396 177.300 0.063 0.000 1.147 242 P CA 0.963 64.096 63.100 0.055 0.000 0.790 242 P CB -0.024 31.697 31.700 0.035 0.000 0.780 243 T N -4.465 110.119 114.554 0.050 0.000 2.883 243 T HA 0.370 4.712 4.350 -0.012 0.000 0.296 243 T C 0.928 175.640 174.700 0.020 0.000 1.117 243 T CA -0.104 62.026 62.100 0.050 0.000 1.006 243 T CB 1.460 70.339 68.868 0.018 0.000 1.191 243 T HN -0.080 nan 8.240 nan 0.000 0.508 244 S N -0.278 115.440 115.700 0.030 0.000 2.555 244 S HA -0.050 4.413 4.470 -0.012 0.000 0.230 244 S C 1.306 175.830 174.600 -0.126 0.000 0.978 244 S CA 1.090 59.239 58.200 -0.086 0.000 0.934 244 S CB -0.726 62.487 63.200 0.021 0.000 0.766 244 S HN 0.850 nan 8.310 nan 0.000 0.533 245 D N 2.162 122.516 120.400 -0.077 0.000 2.218 245 D HA -0.013 4.620 4.640 -0.012 0.000 0.204 245 D C 1.662 177.893 176.300 -0.115 0.000 0.976 245 D CA 1.198 55.149 54.000 -0.081 0.000 0.853 245 D CB -0.620 40.149 40.800 -0.051 0.000 0.939 245 D HN 0.523 nan 8.370 nan 0.000 0.481 246 G N -0.521 108.200 108.800 -0.132 0.000 3.383 246 G HA2 0.094 4.047 3.960 -0.012 0.000 0.251 246 G HA3 0.094 4.047 3.960 -0.012 0.000 0.251 246 G C 1.188 175.960 174.900 -0.213 0.000 1.203 246 G CA -0.284 44.722 45.100 -0.157 0.000 0.852 246 G HN 0.261 nan 8.290 nan 0.000 0.531 247 L N 0.266 121.340 121.223 -0.247 0.000 2.156 247 L HA 0.051 4.384 4.340 -0.012 0.000 0.208 247 L C 2.972 179.686 176.870 -0.260 0.000 1.095 247 L CA 0.894 55.557 54.840 -0.294 0.000 0.770 247 L CB -0.179 41.675 42.059 -0.342 0.000 0.914 247 L HN 0.323 nan 8.230 nan 0.000 0.439 248 G N 0.172 108.827 108.800 -0.241 0.000 2.499 248 G HA2 -0.233 3.720 3.960 -0.012 0.000 0.221 248 G HA3 -0.233 3.720 3.960 -0.012 0.000 0.221 248 G C 1.561 176.274 174.900 -0.311 0.000 1.109 248 G CA 0.522 45.466 45.100 -0.261 0.000 0.749 248 G HN 0.298 nan 8.290 nan 0.000 0.568 249 L N -0.606 120.431 121.223 -0.309 0.000 2.291 249 L HA 0.036 4.369 4.340 -0.012 0.000 0.214 249 L C 3.046 179.738 176.870 -0.295 0.000 1.120 249 L CA 0.321 54.954 54.840 -0.345 0.000 0.799 249 L CB -0.297 41.565 42.059 -0.329 0.000 0.925 249 L HN 0.175 nan 8.230 nan 0.000 0.446 250 R N 0.187 120.533 120.500 -0.256 0.000 2.115 250 R HA -0.253 4.080 4.340 -0.012 0.000 0.239 250 R C 2.308 178.430 176.300 -0.297 0.000 1.133 250 R CA 1.994 57.979 56.100 -0.192 0.000 0.935 250 R CB -0.380 29.808 30.300 -0.186 0.000 0.853 250 R HN 0.345 nan 8.270 nan 0.000 0.433 251 Q N -0.316 119.118 119.800 -0.611 0.000 2.096 251 Q HA 0.051 4.383 4.340 -0.012 0.000 0.197 251 Q C 2.059 177.781 176.000 -0.463 0.000 0.964 251 Q CA 1.427 56.692 55.803 -0.897 0.000 0.838 251 Q CB -0.101 27.953 28.738 -1.140 0.000 0.906 251 Q HN 0.376 nan 8.270 nan 0.000 0.444 252 A N 0.686 123.275 122.820 -0.386 0.000 1.858 252 A HA -0.170 4.142 4.320 -0.012 0.000 0.216 252 A C 2.090 179.494 177.584 -0.299 0.000 1.190 252 A CA 1.365 53.218 52.037 -0.306 0.000 0.617 252 A CB -0.772 18.052 19.000 -0.294 0.000 0.827 252 A HN 0.336 nan 8.150 nan 0.000 0.443 253 I N -0.289 120.079 120.570 -0.338 0.000 2.226 253 I HA -0.230 3.933 4.170 -0.012 0.000 0.245 253 I C 2.552 178.419 176.117 -0.416 0.000 1.100 253 I CA 1.704 62.757 61.300 -0.411 0.000 1.374 253 I CB -0.709 36.907 38.000 -0.640 0.000 1.057 253 I HN 0.257 nan 8.210 nan 0.000 0.413 254 T N 0.708 115.083 114.554 -0.298 0.000 2.720 254 T HA -0.209 4.134 4.350 -0.012 0.000 0.268 254 T C 1.896 176.377 174.700 -0.365 0.000 1.037 254 T CA 1.409 63.347 62.100 -0.270 0.000 1.144 254 T CB -0.181 68.648 68.868 -0.065 0.000 0.864 254 T HN 0.340 nan 8.240 nan 0.000 0.444 255 K N 0.603 120.820 120.400 -0.306 0.000 2.097 255 K HA -0.043 4.270 4.320 -0.012 0.000 0.205 255 K C 2.505 178.865 176.600 -0.401 0.000 1.050 255 K CA 0.817 56.910 56.287 -0.324 0.000 0.938 255 K CB -0.027 32.334 32.500 -0.232 0.000 0.718 255 K HN 0.285 nan 8.250 nan 0.000 0.442 256 E N 0.710 120.636 120.200 -0.456 0.000 2.070 256 E HA -0.195 4.147 4.350 -0.012 0.000 0.197 256 E C 2.168 178.253 176.600 -0.858 0.000 1.004 256 E CA 1.236 57.245 56.400 -0.652 0.000 0.805 256 E CB -0.352 28.872 29.700 -0.794 0.000 0.744 256 E HN 0.079 nan 8.360 nan 0.000 0.451 257 V N 1.688 121.093 119.914 -0.849 0.000 2.295 257 V HA -0.247 3.866 4.120 -0.012 0.000 0.246 257 V C 2.611 178.281 176.094 -0.707 0.000 1.049 257 V CA 1.454 63.219 62.300 -0.891 0.000 1.024 257 V CB -0.590 30.616 31.823 -1.028 0.000 0.648 257 V HN 0.197 nan 8.190 nan 0.000 0.447 258 L N -0.583 120.280 121.223 -0.600 0.000 2.079 258 L HA -0.242 4.090 4.340 -0.012 0.000 0.210 258 L C 2.579 179.178 176.870 -0.452 0.000 1.081 258 L CA 1.794 56.311 54.840 -0.539 0.000 0.752 258 L CB -0.582 41.173 42.059 -0.507 0.000 0.896 258 L HN 0.302 nan 8.230 nan 0.000 0.433 259 K N -0.546 119.622 120.400 -0.386 0.000 2.062 259 K HA -0.199 4.114 4.320 -0.012 0.000 0.205 259 K C 2.160 178.629 176.600 -0.219 0.000 1.051 259 K CA 0.986 57.108 56.287 -0.275 0.000 0.941 259 K CB -0.092 32.270 32.500 -0.230 0.000 0.719 259 K HN 0.250 nan 8.250 nan 0.000 0.440 260 Q N 0.933 120.596 119.800 -0.229 0.000 2.112 260 Q HA -0.193 4.140 4.340 -0.012 0.000 0.206 260 Q C 0.975 176.909 176.000 -0.110 0.000 0.987 260 Q CA 1.438 57.179 55.803 -0.103 0.000 0.858 260 Q CB 0.238 28.979 28.738 0.006 0.000 0.905 260 Q HN 0.190 nan 8.270 nan 0.000 0.420 261 E N 0.143 120.206 120.200 -0.228 0.000 2.476 261 E HA -0.039 4.304 4.350 -0.012 0.000 0.191 261 E C -0.066 176.361 176.600 -0.289 0.000 1.064 261 E CA 0.140 56.383 56.400 -0.262 0.000 0.866 261 E CB 0.482 29.929 29.700 -0.423 0.000 0.952 261 E HN 0.193 nan 8.360 nan 0.000 0.492 262 K N -0.566 119.693 120.400 -0.235 0.000 3.209 262 K HA -0.205 4.107 4.320 -0.012 0.000 0.289 262 K C 0.969 177.431 176.600 -0.230 0.000 1.191 262 K CA 0.442 56.621 56.287 -0.181 0.000 0.851 262 K CB -2.579 29.859 32.500 -0.103 0.000 1.242 262 K HN 0.302 nan 8.250 nan 0.000 0.480 263 I N 0.166 120.506 120.570 -0.384 0.000 2.406 263 I HA -0.059 4.104 4.170 -0.012 0.000 0.249 263 I C 1.345 177.288 176.117 -0.291 0.000 1.122 263 I CA 0.928 61.947 61.300 -0.468 0.000 1.431 263 I CB 0.077 37.572 38.000 -0.842 0.000 1.087 263 I HN 0.280 nan 8.210 nan 0.000 0.424 264 I N -1.965 118.426 120.570 -0.299 0.000 2.608 264 I HA 0.541 4.704 4.170 -0.012 0.000 0.295 264 I C -2.671 173.364 176.117 -0.136 0.000 1.049 264 I CA -2.293 58.873 61.300 -0.223 0.000 1.063 264 I CB 1.735 39.446 38.000 -0.482 0.000 1.248 264 I HN -0.274 nan 8.210 nan 0.000 0.424 265 P HA 0.000 nan 4.420 nan 0.000 0.216 265 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 265 P CB 0.000 31.708 31.700 0.013 0.000 0.726