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 1eyp_1_A DATA FIRST_RESID 4 DATA SEQUENCE SITAITVENL EYPAVVTSPV TGKSYFLGGA GERGLTIEGN FIKFTAIGVY DATA SEQUENCE LEDIAVASLA AKWKGKSSEE LLETLDFYRD IISGPFEKLI RGSKIRELSG DATA SEQUENCE PEYSRKVMEN CVAHLKSVGT YGDAEAEAMQ KFAEAFKPVN FPPGASVFYR DATA SEQUENCE QSPDGILGLS FSPDTSIPEK EAALIENKAV SSAVLETMIG EHAVSPDLKR DATA SEQUENCE CLAARLPALL NE 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.604 174.600 0.006 0.000 1.055 4 S CA 0.000 58.201 58.200 0.001 0.000 1.107 4 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 5 I N 3.615 124.198 120.570 0.022 0.000 2.437 5 I HA 0.497 4.665 4.170 -0.003 0.000 0.298 5 I C 0.952 177.112 176.117 0.072 0.000 0.984 5 I CA -0.457 60.869 61.300 0.043 0.000 1.214 5 I CB 1.974 40.014 38.000 0.066 0.000 1.365 5 I HN 0.343 nan 8.210 nan 0.000 0.469 6 T N 2.252 116.848 114.554 0.069 0.000 2.770 6 T HA 0.698 5.046 4.350 -0.003 0.000 0.281 6 T C 0.083 174.844 174.700 0.103 0.000 0.981 6 T CA -0.703 61.442 62.100 0.075 0.000 0.955 6 T CB 1.467 70.369 68.868 0.056 0.000 1.060 6 T HN 0.673 nan 8.240 nan 0.000 0.531 7 A N 0.139 123.021 122.820 0.103 0.000 2.263 7 A HA 0.842 5.160 4.320 -0.003 0.000 0.318 7 A C -0.441 177.210 177.584 0.112 0.000 1.111 7 A CA -1.192 50.925 52.037 0.134 0.000 0.901 7 A CB 0.527 19.609 19.000 0.137 0.000 1.280 7 A HN 0.873 nan 8.150 nan 0.000 0.503 8 I N -0.121 120.536 120.570 0.144 0.000 2.610 8 I HA 0.298 4.466 4.170 -0.003 0.000 0.289 8 I C -0.838 175.386 176.117 0.179 0.000 1.163 8 I CA -0.245 61.122 61.300 0.111 0.000 1.044 8 I CB 2.657 40.679 38.000 0.036 0.000 1.251 8 I HN 0.518 nan 8.210 nan 0.000 0.424 9 T N 5.263 119.896 114.554 0.133 0.000 2.794 9 T HA 0.552 4.900 4.350 -0.003 0.000 0.280 9 T C -0.371 174.407 174.700 0.129 0.000 0.987 9 T CA -0.485 61.705 62.100 0.150 0.000 0.993 9 T CB 1.773 70.700 68.868 0.098 0.000 0.939 9 T HN 0.202 nan 8.240 nan 0.000 0.449 10 V N 3.482 123.500 119.914 0.172 0.000 2.407 10 V HA 0.411 4.529 4.120 -0.003 0.000 0.291 10 V C 0.433 176.596 176.094 0.115 0.000 1.018 10 V CA -0.836 61.539 62.300 0.125 0.000 0.842 10 V CB 1.032 32.929 31.823 0.123 0.000 0.996 10 V HN 1.017 nan 8.190 nan 0.000 0.426 11 E N 4.576 124.823 120.200 0.079 0.000 2.360 11 E HA -0.318 4.029 4.350 -0.003 0.000 0.238 11 E C 0.703 177.335 176.600 0.054 0.000 1.186 11 E CA 1.334 57.770 56.400 0.059 0.000 0.719 11 E CB -1.893 27.840 29.700 0.054 0.000 1.236 11 E HN 0.995 nan 8.360 nan 0.000 0.386 12 N N -1.800 116.934 118.700 0.057 0.000 2.965 12 N HA -0.237 4.501 4.740 -0.003 0.000 0.232 12 N C -0.663 174.876 175.510 0.049 0.000 0.913 12 N CA 0.828 53.906 53.050 0.047 0.000 0.981 12 N CB -0.622 37.883 38.487 0.031 0.000 1.077 12 N HN 0.334 nan 8.380 nan 0.000 0.589 13 L N 1.927 123.193 121.223 0.071 0.000 2.260 13 L HA 0.271 4.609 4.340 -0.003 0.000 0.289 13 L C 0.486 177.402 176.870 0.077 0.000 1.057 13 L CA -0.107 54.764 54.840 0.052 0.000 0.811 13 L CB 1.263 43.368 42.059 0.077 0.000 1.184 13 L HN 0.139 nan 8.230 nan 0.000 0.429 14 E N 2.970 123.173 120.200 0.005 0.000 2.301 14 E HA 0.193 4.541 4.350 -0.003 0.000 0.275 14 E C -1.606 174.950 176.600 -0.074 0.000 1.030 14 E CA -0.574 55.853 56.400 0.044 0.000 0.852 14 E CB 0.976 30.702 29.700 0.044 0.000 1.060 14 E HN 0.356 nan 8.360 nan 0.000 0.401 15 Y N 4.261 124.620 120.300 0.098 0.000 2.464 15 Y HA 0.281 4.829 4.550 -0.003 0.000 0.326 15 Y C -2.104 173.913 175.900 0.195 0.000 0.969 15 Y CA -2.323 55.872 58.100 0.158 0.000 1.270 15 Y CB 1.472 39.982 38.460 0.083 0.000 1.103 15 Y HN 0.456 nan 8.280 nan 0.000 0.491 16 P HA -0.049 nan 4.420 nan 0.000 0.265 16 P C 0.338 177.856 177.300 0.363 0.000 1.187 16 P CA 0.482 63.740 63.100 0.264 0.000 0.766 16 P CB 1.076 32.889 31.700 0.188 0.000 0.820 17 A N 3.057 126.034 122.820 0.261 0.000 1.940 17 A HA -0.030 4.288 4.320 -0.003 0.000 0.219 17 A C 0.845 178.647 177.584 0.363 0.000 1.176 17 A CA 1.708 53.905 52.037 0.268 0.000 0.631 17 A CB -0.403 18.704 19.000 0.179 0.000 0.814 17 A HN 0.433 nan 8.150 nan 0.000 0.446 18 V N -2.118 117.981 119.914 0.307 0.000 3.078 18 V HA 0.643 4.761 4.120 -0.003 0.000 0.311 18 V C -0.754 175.436 176.094 0.159 0.000 1.138 18 V CA -0.553 61.920 62.300 0.287 0.000 1.007 18 V CB 2.058 34.005 31.823 0.207 0.000 1.045 18 V HN 0.078 nan 8.190 nan 0.000 0.432 19 V N 0.632 120.602 119.914 0.093 0.000 3.178 19 V HA 0.647 4.765 4.120 -0.003 0.000 0.302 19 V C -0.824 175.329 176.094 0.099 0.000 1.262 19 V CA -0.422 61.868 62.300 -0.016 0.000 1.030 19 V CB 2.984 34.600 31.823 -0.345 0.000 1.074 19 V HN 0.938 nan 8.190 nan 0.000 0.438 20 T N 1.538 116.129 114.554 0.061 0.000 2.879 20 T HA 0.346 4.694 4.350 -0.003 0.000 0.290 20 T C -0.494 174.254 174.700 0.080 0.000 0.993 20 T CA -0.258 61.891 62.100 0.081 0.000 0.975 20 T CB 1.564 70.442 68.868 0.018 0.000 0.981 20 T HN 0.707 nan 8.240 nan 0.000 0.439 21 S N 3.403 119.213 115.700 0.183 0.000 2.505 21 S HA 0.245 4.713 4.470 -0.003 0.000 0.276 21 S C -1.682 172.922 174.600 0.006 0.000 1.274 21 S CA -1.331 56.938 58.200 0.115 0.000 1.053 21 S CB 0.566 63.923 63.200 0.262 0.000 0.919 21 S HN 0.364 nan 8.310 nan 0.000 0.490 22 P HA 0.057 nan 4.420 nan 0.000 0.236 22 P C 0.946 178.216 177.300 -0.049 0.000 1.177 22 P CA 0.197 63.260 63.100 -0.061 0.000 0.773 22 P CB 0.236 31.878 31.700 -0.096 0.000 0.878 23 V N -0.567 119.321 119.914 -0.044 0.000 2.426 23 V HA -0.087 4.031 4.120 -0.003 0.000 0.242 23 V C 2.141 178.232 176.094 -0.005 0.000 1.036 23 V CA 2.408 64.689 62.300 -0.031 0.000 1.044 23 V CB -1.496 30.303 31.823 -0.039 0.000 0.688 23 V HN 0.222 nan 8.190 nan 0.000 0.462 24 T N -3.222 111.344 114.554 0.020 0.000 3.023 24 T HA 0.347 4.695 4.350 -0.003 0.000 0.253 24 T C 1.616 176.314 174.700 -0.002 0.000 1.038 24 T CA 0.825 62.937 62.100 0.021 0.000 0.962 24 T CB 0.799 69.700 68.868 0.054 0.000 1.018 24 T HN 0.870 nan 8.240 nan 0.000 0.521 25 G N 1.964 110.760 108.800 -0.006 0.000 2.189 25 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.267 25 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.267 25 G C 0.107 174.970 174.900 -0.061 0.000 0.975 25 G CA 0.594 45.679 45.100 -0.025 0.000 0.644 25 G HN 0.669 nan 8.290 nan 0.000 0.537 26 K N 0.317 120.653 120.400 -0.106 0.000 2.138 26 K HA 0.572 4.890 4.320 -0.003 0.000 0.251 26 K C 0.163 176.517 176.600 -0.410 0.000 1.015 26 K CA 0.071 56.201 56.287 -0.262 0.000 0.917 26 K CB 0.750 33.036 32.500 -0.357 0.000 1.021 26 K HN 0.123 nan 8.250 nan 0.000 0.485 27 S N 0.546 115.974 115.700 -0.452 0.000 2.482 27 S HA 0.498 4.966 4.470 -0.003 0.000 0.303 27 S C -1.361 172.999 174.600 -0.399 0.000 1.091 27 S CA -0.793 57.217 58.200 -0.317 0.000 1.057 27 S CB 0.441 63.592 63.200 -0.083 0.000 1.031 27 S HN 0.350 nan 8.310 nan 0.000 0.485 28 Y N 1.418 121.758 120.300 0.066 0.000 2.602 28 Y HA 0.745 5.292 4.550 -0.004 0.000 0.342 28 Y C -0.304 175.735 175.900 0.232 0.000 1.029 28 Y CA -1.666 56.489 58.100 0.093 0.000 1.080 28 Y CB 0.810 39.306 38.460 0.059 0.000 1.284 28 Y HN 0.687 nan 8.280 nan 0.000 0.485 29 F N -0.234 119.964 119.950 0.412 0.000 2.561 29 F HA 0.707 5.232 4.527 -0.003 0.000 0.321 29 F C -1.139 174.893 175.800 0.386 0.000 1.065 29 F CA -1.745 56.465 58.000 0.351 0.000 0.934 29 F CB 0.799 39.901 39.000 0.170 0.000 1.215 29 F HN 0.328 nan 8.300 nan 0.000 0.471 30 L N 3.292 124.757 121.223 0.403 0.000 2.477 30 L HA 0.412 4.750 4.340 -0.003 0.000 0.272 30 L C 0.947 177.813 176.870 -0.006 0.000 1.157 30 L CA 0.716 55.480 54.840 -0.126 0.000 0.889 30 L CB 0.726 42.752 42.059 -0.054 0.000 1.158 30 L HN 0.984 nan 8.230 nan 0.000 0.473 31 G N 3.054 111.726 108.800 -0.213 0.000 2.545 31 G HA2 0.485 4.443 3.960 -0.003 0.000 0.212 31 G HA3 0.485 4.443 3.960 -0.003 0.000 0.212 31 G C 0.436 175.307 174.900 -0.047 0.000 1.144 31 G CA 0.542 45.611 45.100 -0.053 0.000 0.813 31 G HN 1.053 nan 8.290 nan 0.000 0.531 32 G N -1.785 106.915 108.800 -0.166 0.000 2.387 32 G HA2 0.671 4.629 3.960 -0.003 0.000 0.294 32 G HA3 0.671 4.629 3.960 -0.003 0.000 0.294 32 G C -1.504 173.227 174.900 -0.282 0.000 1.509 32 G CA 0.236 45.246 45.100 -0.151 0.000 0.806 32 G HN 0.915 nan 8.290 nan 0.000 0.546 33 A N -1.306 121.353 122.820 -0.269 0.000 2.564 33 A HA 1.146 5.464 4.320 -0.003 0.000 0.288 33 A C 0.173 177.607 177.584 -0.250 0.000 1.164 33 A CA 0.138 51.921 52.037 -0.423 0.000 0.712 33 A CB 1.703 20.395 19.000 -0.514 0.000 1.303 33 A HN 2.617 nan 8.150 nan 0.000 0.418 34 G N -0.895 107.763 108.800 -0.238 0.000 2.320 34 G HA2 0.531 4.489 3.960 -0.003 0.000 0.296 34 G HA3 0.531 4.489 3.960 -0.003 0.000 0.296 34 G C -1.775 173.107 174.900 -0.029 0.000 1.306 34 G CA -0.592 44.448 45.100 -0.100 0.000 0.836 34 G HN 0.750 nan 8.290 nan 0.000 0.517 35 E N -0.798 119.428 120.200 0.042 0.000 2.320 35 E HA 0.803 5.151 4.350 -0.003 0.000 0.264 35 E C -0.765 175.952 176.600 0.195 0.000 0.923 35 E CA -0.906 55.574 56.400 0.132 0.000 0.796 35 E CB 2.554 32.371 29.700 0.195 0.000 1.262 35 E HN 0.326 nan 8.360 nan 0.000 0.428 36 R N -0.564 120.082 120.500 0.243 0.000 2.707 36 R HA 0.749 5.086 4.340 -0.003 0.000 0.272 36 R C -0.707 175.747 176.300 0.258 0.000 1.011 36 R CA -0.298 55.963 56.100 0.268 0.000 0.893 36 R CB 2.165 32.562 30.300 0.162 0.000 1.233 36 R HN 0.690 nan 8.270 nan 0.000 0.464 37 G N 0.654 109.602 108.800 0.246 0.000 2.529 37 G HA2 0.462 4.420 3.960 -0.003 0.000 0.238 37 G HA3 0.462 4.420 3.960 -0.003 0.000 0.238 37 G C -2.161 172.801 174.900 0.102 0.000 1.207 37 G CA -0.406 44.760 45.100 0.110 0.000 0.928 37 G HN 0.298 nan 8.290 nan 0.000 0.495 38 L N 0.091 121.341 121.223 0.045 0.000 2.409 38 L HA 0.694 5.032 4.340 -0.003 0.000 0.262 38 L C -0.179 176.747 176.870 0.093 0.000 0.992 38 L CA -0.414 54.473 54.840 0.078 0.000 0.817 38 L CB 2.350 44.438 42.059 0.048 0.000 1.350 38 L HN 0.483 nan 8.230 nan 0.000 0.411 39 T N 3.913 118.555 114.554 0.147 0.000 2.781 39 T HA 0.533 4.881 4.350 -0.003 0.000 0.305 39 T C -0.223 174.530 174.700 0.088 0.000 1.001 39 T CA -0.181 62.015 62.100 0.161 0.000 0.950 39 T CB 0.107 69.084 68.868 0.182 0.000 0.955 39 T HN 0.141 nan 8.240 nan 0.000 0.471 40 I N 3.732 124.345 120.570 0.072 0.000 2.307 40 I HA 0.245 4.413 4.170 -0.003 0.000 0.287 40 I C 0.667 176.810 176.117 0.043 0.000 1.054 40 I CA -0.572 60.758 61.300 0.049 0.000 1.218 40 I CB -0.154 37.873 38.000 0.044 0.000 1.398 40 I HN 0.809 nan 8.210 nan 0.000 0.475 41 E N 4.754 124.976 120.200 0.036 0.000 2.369 41 E HA -0.247 4.101 4.350 -0.003 0.000 0.165 41 E C 1.271 177.892 176.600 0.036 0.000 1.622 41 E CA 0.545 56.962 56.400 0.029 0.000 0.660 41 E CB -1.074 28.640 29.700 0.022 0.000 1.085 41 E HN 1.094 nan 8.360 nan 0.000 0.346 42 G N 1.200 110.025 108.800 0.043 0.000 2.412 42 G HA2 -0.412 3.546 3.960 -0.003 0.000 0.252 42 G HA3 -0.412 3.546 3.960 -0.003 0.000 0.252 42 G C 0.268 175.211 174.900 0.072 0.000 1.038 42 G CA 0.496 45.625 45.100 0.048 0.000 0.628 42 G HN 0.483 nan 8.290 nan 0.000 0.531 43 N N 0.187 118.931 118.700 0.074 0.000 2.499 43 N HA 0.439 5.177 4.740 -0.003 0.000 0.281 43 N C -1.054 174.546 175.510 0.150 0.000 1.098 43 N CA -0.203 52.904 53.050 0.094 0.000 0.979 43 N CB 0.945 39.463 38.487 0.052 0.000 1.121 43 N HN 0.178 nan 8.380 nan 0.000 0.466 44 F N 3.609 123.567 119.950 0.015 0.000 2.371 44 F HA 0.406 4.931 4.527 -0.003 0.000 0.363 44 F C -0.654 175.158 175.800 0.020 0.000 1.122 44 F CA -0.866 57.149 58.000 0.025 0.000 1.129 44 F CB 0.258 39.268 39.000 0.017 0.000 1.173 44 F HN 0.282 nan 8.300 nan 0.000 0.489 45 I N 6.833 127.108 120.570 -0.492 0.000 2.307 45 I HA 0.231 4.399 4.170 -0.003 0.000 0.289 45 I C -0.148 175.522 176.117 -0.745 0.000 1.021 45 I CA -0.396 60.611 61.300 -0.488 0.000 1.224 45 I CB 0.987 38.843 38.000 -0.240 0.000 1.376 45 I HN 0.455 nan 8.210 nan 0.000 0.470 46 K N 4.903 124.863 120.400 -0.734 0.000 2.355 46 K HA 0.282 4.600 4.320 -0.003 0.000 0.270 46 K C -0.108 176.249 176.600 -0.404 0.000 1.003 46 K CA 0.332 56.322 56.287 -0.495 0.000 0.957 46 K CB 0.978 33.357 32.500 -0.202 0.000 0.939 46 K HN 0.432 nan 8.250 nan 0.000 0.482 47 F N -0.553 119.321 119.950 -0.127 0.000 2.577 47 F HA 0.018 4.542 4.527 -0.004 0.000 0.282 47 F C 0.853 176.651 175.800 -0.004 0.000 0.957 47 F CA -0.052 57.917 58.000 -0.052 0.000 1.168 47 F CB 0.909 39.889 39.000 -0.033 0.000 0.958 47 F HN 0.613 nan 8.300 nan 0.000 0.702 48 T N -1.186 113.494 114.554 0.211 0.000 2.883 48 T HA 0.841 5.189 4.350 -0.003 0.000 0.296 48 T C -0.835 173.944 174.700 0.132 0.000 1.117 48 T CA -0.748 61.436 62.100 0.140 0.000 1.006 48 T CB 1.915 70.862 68.868 0.131 0.000 1.191 48 T HN 0.154 nan 8.240 nan 0.000 0.508 49 A N 1.303 124.201 122.820 0.131 0.000 2.325 49 A HA 0.874 5.192 4.320 -0.003 0.000 0.333 49 A C -0.578 177.099 177.584 0.155 0.000 1.155 49 A CA -1.018 51.112 52.037 0.155 0.000 0.814 49 A CB 0.556 19.711 19.000 0.259 0.000 1.206 49 A HN 0.896 nan 8.150 nan 0.000 0.482 50 I N 0.889 121.470 120.570 0.017 0.000 2.647 50 I HA 0.611 4.779 4.170 -0.003 0.000 0.295 50 I C 0.333 176.235 176.117 -0.357 0.000 1.078 50 I CA -0.563 60.718 61.300 -0.032 0.000 1.048 50 I CB 2.643 40.645 38.000 0.004 0.000 1.239 50 I HN 0.779 nan 8.210 nan 0.000 0.421 51 G N 4.122 112.745 108.800 -0.295 0.000 2.620 51 G HA2 0.659 4.617 3.960 -0.003 0.000 0.301 51 G HA3 0.659 4.617 3.960 -0.003 0.000 0.301 51 G C -1.664 173.122 174.900 -0.191 0.000 1.347 51 G CA -0.407 44.390 45.100 -0.505 0.000 0.971 51 G HN 0.290 nan 8.290 nan 0.000 0.488 52 V N 1.773 121.510 119.914 -0.295 0.000 2.444 52 V HA 0.442 4.560 4.120 -0.003 0.000 0.294 52 V C -1.183 174.730 176.094 -0.302 0.000 1.022 52 V CA -0.704 61.492 62.300 -0.172 0.000 0.850 52 V CB 0.953 32.708 31.823 -0.112 0.000 0.992 52 V HN 0.667 nan 8.190 nan 0.000 0.426 53 Y N 4.724 124.980 120.300 -0.074 0.000 2.377 53 Y HA 0.678 5.226 4.550 -0.003 0.000 0.339 53 Y C 0.067 175.876 175.900 -0.151 0.000 1.011 53 Y CA -0.741 57.280 58.100 -0.132 0.000 1.093 53 Y CB 1.759 40.158 38.460 -0.101 0.000 1.201 53 Y HN 0.397 nan 8.280 nan 0.000 0.455 54 L N 2.497 123.563 121.223 -0.261 0.000 2.329 54 L HA 0.403 4.741 4.340 -0.003 0.000 0.279 54 L C 0.028 176.801 176.870 -0.161 0.000 1.014 54 L CA -0.987 53.692 54.840 -0.268 0.000 0.814 54 L CB 1.806 43.488 42.059 -0.627 0.000 1.257 54 L HN 0.629 nan 8.230 nan 0.000 0.424 55 E N 1.492 121.770 120.200 0.129 0.000 2.481 55 E HA -0.120 4.228 4.350 -0.003 0.000 0.263 55 E C 0.268 176.891 176.600 0.038 0.000 0.992 55 E CA -0.232 56.182 56.400 0.023 0.000 0.938 55 E CB 0.957 30.696 29.700 0.064 0.000 0.933 55 E HN 0.669 nan 8.360 nan 0.000 0.453 56 D N 4.499 124.957 120.400 0.096 0.000 2.190 56 D HA -0.270 4.368 4.640 -0.003 0.000 0.200 56 D C 1.752 178.104 176.300 0.087 0.000 0.992 56 D CA 1.773 55.895 54.000 0.203 0.000 0.854 56 D CB -0.704 40.157 40.800 0.102 0.000 0.936 56 D HN 0.659 nan 8.370 nan 0.000 0.462 57 I N -2.683 117.897 120.570 0.016 0.000 2.916 57 I HA 0.075 4.242 4.170 -0.003 0.000 0.267 57 I C 2.133 178.199 176.117 -0.086 0.000 1.263 57 I CA 0.746 62.046 61.300 0.000 0.000 1.471 57 I CB -0.448 37.578 38.000 0.044 0.000 1.089 57 I HN -0.009 nan 8.210 nan 0.000 0.468 58 A N 1.797 124.439 122.820 -0.297 0.000 1.940 58 A HA -0.109 4.208 4.320 -0.003 0.000 0.219 58 A C 2.386 179.792 177.584 -0.297 0.000 1.176 58 A CA 2.188 53.695 52.037 -0.884 0.000 0.631 58 A CB -1.004 17.289 19.000 -1.179 0.000 0.814 58 A HN 0.380 nan 8.150 nan 0.000 0.446 59 V N -0.094 119.781 119.914 -0.066 0.000 2.233 59 V HA -0.290 3.828 4.120 -0.003 0.000 0.247 59 V C 3.068 179.172 176.094 0.016 0.000 1.050 59 V CA 2.081 64.377 62.300 -0.007 0.000 1.010 59 V CB -1.495 30.293 31.823 -0.058 0.000 0.637 59 V HN 0.624 nan 8.190 nan 0.000 0.444 60 A N -0.498 122.326 122.820 0.007 0.000 1.917 60 A HA -0.300 4.018 4.320 -0.003 0.000 0.219 60 A C 2.569 180.188 177.584 0.058 0.000 1.182 60 A CA 2.594 54.648 52.037 0.027 0.000 0.633 60 A CB -0.875 18.141 19.000 0.026 0.000 0.819 60 A HN 0.512 nan 8.150 nan 0.000 0.448 61 S N -0.722 115.029 115.700 0.086 0.000 2.355 61 S HA -0.055 4.413 4.470 -0.003 0.000 0.222 61 S C 1.871 176.578 174.600 0.178 0.000 1.031 61 S CA 1.425 59.725 58.200 0.168 0.000 0.993 61 S CB -0.414 62.992 63.200 0.343 0.000 0.859 61 S HN 0.489 nan 8.310 nan 0.000 0.453 62 L N 1.146 122.490 121.223 0.202 0.000 2.240 62 L HA 0.090 4.428 4.340 -0.003 0.000 0.211 62 L C 2.850 179.848 176.870 0.214 0.000 1.106 62 L CA 0.696 55.727 54.840 0.319 0.000 0.793 62 L CB -0.680 41.623 42.059 0.406 0.000 0.927 62 L HN 0.383 nan 8.230 nan 0.000 0.446 63 A N 0.846 123.740 122.820 0.123 0.000 1.869 63 A HA -0.346 3.971 4.320 -0.003 0.000 0.218 63 A C 2.597 180.182 177.584 0.002 0.000 1.203 63 A CA 2.376 54.453 52.037 0.067 0.000 0.638 63 A CB -1.006 18.015 19.000 0.035 0.000 0.831 63 A HN 0.408 nan 8.150 nan 0.000 0.450 64 A N -0.537 122.266 122.820 -0.028 0.000 1.894 64 A HA -0.305 4.013 4.320 -0.003 0.000 0.220 64 A C 2.086 179.550 177.584 -0.200 0.000 1.237 64 A CA 2.486 54.470 52.037 -0.089 0.000 0.660 64 A CB -0.558 18.395 19.000 -0.080 0.000 0.835 64 A HN 0.606 nan 8.150 nan 0.000 0.461 65 K N -3.130 117.034 120.400 -0.393 0.000 2.367 65 K HA 0.098 4.416 4.320 -0.003 0.000 0.194 65 K C 0.720 176.806 176.600 -0.856 0.000 1.027 65 K CA 0.484 56.296 56.287 -0.791 0.000 1.075 65 K CB 0.176 31.868 32.500 -1.347 0.000 0.845 65 K HN 0.791 nan 8.250 nan 0.000 0.529 66 W N 1.180 122.516 121.300 0.059 0.000 2.534 66 W HA 0.215 4.873 4.660 -0.004 0.000 0.339 66 W C 0.072 176.581 176.519 -0.018 0.000 0.961 66 W CA -0.867 56.490 57.345 0.021 0.000 1.545 66 W CB 0.642 30.154 29.460 0.088 0.000 1.104 66 W HN -0.249 nan 8.180 nan 0.000 0.538 67 K N 1.546 122.028 120.400 0.136 0.000 2.412 67 K HA 0.329 4.647 4.320 -0.003 0.000 0.284 67 K C 1.067 177.695 176.600 0.046 0.000 1.046 67 K CA 1.280 57.612 56.287 0.074 0.000 0.999 67 K CB 0.332 32.853 32.500 0.035 0.000 0.941 67 K HN 0.214 nan 8.250 nan 0.000 0.474 68 G N 3.093 111.914 108.800 0.034 0.000 2.144 68 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.218 68 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.218 68 G C -0.366 174.545 174.900 0.017 0.000 0.988 68 G CA -0.278 44.832 45.100 0.017 0.000 0.659 68 G HN 0.534 nan 8.290 nan 0.000 0.522 69 K N 0.684 121.098 120.400 0.023 0.000 2.087 69 K HA 0.658 4.976 4.320 -0.003 0.000 0.255 69 K C 0.445 177.015 176.600 -0.050 0.000 0.988 69 K CA -0.265 56.023 56.287 0.001 0.000 0.915 69 K CB 1.551 34.060 32.500 0.016 0.000 1.043 69 K HN 0.257 nan 8.250 nan 0.000 0.457 70 S N 0.165 115.831 115.700 -0.057 0.000 2.586 70 S HA 0.079 4.547 4.470 -0.003 0.000 0.274 70 S C 0.986 175.522 174.600 -0.107 0.000 1.281 70 S CA -0.386 57.776 58.200 -0.064 0.000 1.035 70 S CB 0.681 63.857 63.200 -0.041 0.000 0.962 70 S HN 0.475 nan 8.310 nan 0.000 0.512 71 S N 3.184 118.828 115.700 -0.093 0.000 2.420 71 S HA -0.135 4.333 4.470 -0.003 0.000 0.237 71 S C 1.339 175.883 174.600 -0.094 0.000 1.023 71 S CA 1.802 59.940 58.200 -0.104 0.000 0.991 71 S CB -0.376 62.789 63.200 -0.059 0.000 0.792 71 S HN 0.812 nan 8.310 nan 0.000 0.488 72 E N 0.913 121.072 120.200 -0.068 0.000 2.190 72 E HA 0.026 4.374 4.350 -0.003 0.000 0.191 72 E C 2.018 178.585 176.600 -0.055 0.000 0.978 72 E CA 0.511 56.883 56.400 -0.046 0.000 0.839 72 E CB -0.089 29.594 29.700 -0.028 0.000 0.787 72 E HN 0.530 nan 8.360 nan 0.000 0.473 73 E N 0.719 120.876 120.200 -0.071 0.000 2.051 73 E HA -0.159 4.189 4.350 -0.003 0.000 0.192 73 E C 2.003 178.526 176.600 -0.129 0.000 0.991 73 E CA 0.823 57.186 56.400 -0.063 0.000 0.799 73 E CB -0.116 29.559 29.700 -0.043 0.000 0.748 73 E HN 0.202 nan 8.360 nan 0.000 0.449 74 L N 0.490 121.547 121.223 -0.276 0.000 1.961 74 L HA -0.211 4.127 4.340 -0.003 0.000 0.210 74 L C 2.609 179.334 176.870 -0.242 0.000 1.072 74 L CA 0.709 55.198 54.840 -0.585 0.000 0.749 74 L CB -0.508 40.947 42.059 -1.006 0.000 0.889 74 L HN 0.192 nan 8.230 nan 0.000 0.432 75 L N 0.598 121.779 121.223 -0.070 0.000 2.270 75 L HA -0.249 4.089 4.340 -0.003 0.000 0.217 75 L C 2.396 179.362 176.870 0.161 0.000 1.107 75 L CA 2.030 56.965 54.840 0.159 0.000 0.772 75 L CB -0.543 41.558 42.059 0.070 0.000 0.902 75 L HN 0.491 nan 8.230 nan 0.000 0.439 76 E N -2.805 117.438 120.200 0.072 0.000 2.452 76 E HA 0.042 4.390 4.350 -0.003 0.000 0.197 76 E C -0.031 176.622 176.600 0.088 0.000 1.022 76 E CA 0.229 56.666 56.400 0.063 0.000 0.890 76 E CB -0.205 29.512 29.700 0.029 0.000 0.918 76 E HN 0.350 nan 8.360 nan 0.000 0.496 77 T N 2.145 116.755 114.554 0.093 0.000 2.738 77 T HA 0.282 4.630 4.350 -0.003 0.000 0.298 77 T C 1.167 175.980 174.700 0.188 0.000 0.962 77 T CA -0.424 61.737 62.100 0.101 0.000 0.972 77 T CB 1.239 70.125 68.868 0.029 0.000 0.928 77 T HN 0.091 nan 8.240 nan 0.000 0.474 78 L N 1.982 123.314 121.223 0.181 0.000 2.042 78 L HA -0.133 4.205 4.340 -0.003 0.000 0.210 78 L C 2.495 179.479 176.870 0.191 0.000 1.076 78 L CA 1.302 56.261 54.840 0.198 0.000 0.749 78 L CB -0.404 41.717 42.059 0.102 0.000 0.893 78 L HN 0.568 nan 8.230 nan 0.000 0.432 79 D N -0.102 120.412 120.400 0.191 0.000 2.190 79 D HA -0.287 4.351 4.640 -0.003 0.000 0.200 79 D C 1.970 178.419 176.300 0.249 0.000 0.992 79 D CA 1.158 55.317 54.000 0.265 0.000 0.854 79 D CB -0.096 40.948 40.800 0.406 0.000 0.936 79 D HN 0.317 nan 8.370 nan 0.000 0.462 80 F N -0.655 119.103 119.950 -0.320 0.000 2.134 80 F HA -0.227 4.298 4.527 -0.003 0.000 0.299 80 F C 1.591 177.047 175.800 -0.573 0.000 1.097 80 F CA 1.300 58.689 58.000 -1.019 0.000 1.264 80 F CB -0.229 37.847 39.000 -1.540 0.000 1.001 80 F HN 0.015 nan 8.300 nan 0.000 0.479 81 Y N 0.240 120.308 120.300 -0.386 0.000 2.337 81 Y HA -0.002 4.546 4.550 -0.004 0.000 0.293 81 Y C 2.469 178.233 175.900 -0.226 0.000 1.123 81 Y CA 1.001 58.865 58.100 -0.393 0.000 1.201 81 Y CB -0.518 37.819 38.460 -0.206 0.000 1.011 81 Y HN -0.093 nan 8.280 nan 0.000 0.545 82 R N 0.099 120.609 120.500 0.017 0.000 2.081 82 R HA -0.168 4.170 4.340 -0.003 0.000 0.235 82 R C 1.438 177.741 176.300 0.004 0.000 1.131 82 R CA 1.665 57.779 56.100 0.023 0.000 0.960 82 R CB -0.331 30.008 30.300 0.066 0.000 0.856 82 R HN 0.293 nan 8.270 nan 0.000 0.436 83 D N 0.543 120.963 120.400 0.033 0.000 2.178 83 D HA -0.093 4.545 4.640 -0.003 0.000 0.201 83 D C 1.832 178.151 176.300 0.032 0.000 0.980 83 D CA 0.984 55.044 54.000 0.100 0.000 0.842 83 D CB -0.011 41.003 40.800 0.358 0.000 0.948 83 D HN 0.223 nan 8.370 nan 0.000 0.472 84 I N 0.268 120.769 120.570 -0.116 0.000 2.286 84 I HA -0.164 4.004 4.170 -0.003 0.000 0.245 84 I C 2.236 178.343 176.117 -0.016 0.000 1.104 84 I CA 0.574 61.855 61.300 -0.032 0.000 1.397 84 I CB -0.030 37.818 38.000 -0.252 0.000 1.072 84 I HN -0.042 nan 8.210 nan 0.000 0.417 85 I N -0.025 120.508 120.570 -0.062 0.000 2.252 85 I HA -0.207 3.961 4.170 -0.003 0.000 0.245 85 I C 1.368 177.420 176.117 -0.109 0.000 1.102 85 I CA 1.307 62.566 61.300 -0.067 0.000 1.385 85 I CB -0.166 37.796 38.000 -0.064 0.000 1.064 85 I HN 0.059 nan 8.210 nan 0.000 0.414 86 S N 0.569 116.197 115.700 -0.119 0.000 2.624 86 S HA 0.311 4.779 4.470 -0.003 0.000 0.246 86 S C 0.529 174.987 174.600 -0.237 0.000 1.072 86 S CA -0.377 57.737 58.200 -0.143 0.000 1.045 86 S CB 0.393 63.553 63.200 -0.066 0.000 0.851 86 S HN 0.412 nan 8.310 nan 0.000 0.480 87 G N 2.678 111.201 108.800 -0.461 0.000 2.503 87 G HA2 0.380 4.338 3.960 -0.003 0.000 0.257 87 G HA3 0.380 4.338 3.960 -0.003 0.000 0.257 87 G C -2.567 171.749 174.900 -0.973 0.000 1.214 87 G CA -1.474 43.163 45.100 -0.771 0.000 0.839 87 G HN 0.047 nan 8.290 nan 0.000 0.559 88 P HA 0.185 nan 4.420 nan 0.000 0.238 88 P C -0.896 176.385 177.300 -0.031 0.000 1.714 88 P CA 0.093 63.083 63.100 -0.184 0.000 0.908 88 P CB -0.841 30.875 31.700 0.027 0.000 1.893 89 F N -2.922 117.061 119.950 0.055 0.000 2.745 89 F HA 0.603 5.128 4.527 -0.004 0.000 0.316 89 F C -0.303 175.545 175.800 0.080 0.000 1.155 89 F CA -2.007 56.030 58.000 0.062 0.000 0.937 89 F CB 1.042 40.083 39.000 0.070 0.000 1.361 89 F HN -0.286 nan 8.300 nan 0.000 0.472 90 E N 0.897 121.317 120.200 0.367 0.000 2.301 90 E HA 0.491 4.839 4.350 -0.003 0.000 0.275 90 E C -1.476 175.391 176.600 0.445 0.000 1.030 90 E CA -0.691 55.905 56.400 0.326 0.000 0.852 90 E CB 1.068 30.967 29.700 0.333 0.000 1.060 90 E HN 0.558 nan 8.360 nan 0.000 0.401 91 K N 2.780 123.365 120.400 0.309 0.000 2.316 91 K HA 0.486 4.804 4.320 -0.003 0.000 0.251 91 K C -1.362 175.320 176.600 0.138 0.000 0.934 91 K CA -0.732 55.702 56.287 0.246 0.000 0.802 91 K CB 1.715 34.315 32.500 0.166 0.000 1.171 91 K HN 0.251 nan 8.250 nan 0.000 0.426 92 L N 3.554 124.791 121.223 0.023 0.000 2.376 92 L HA 0.584 4.922 4.340 -0.003 0.000 0.275 92 L C -1.655 175.297 176.870 0.137 0.000 0.987 92 L CA -0.437 54.373 54.840 -0.050 0.000 0.828 92 L CB 1.053 42.776 42.059 -0.559 0.000 1.249 92 L HN 0.640 nan 8.230 nan 0.000 0.409 93 I N 5.062 125.758 120.570 0.210 0.000 2.362 93 I HA 0.524 4.692 4.170 -0.003 0.000 0.289 93 I C -0.226 176.015 176.117 0.207 0.000 0.994 93 I CA -0.612 60.829 61.300 0.236 0.000 1.158 93 I CB 1.432 39.581 38.000 0.248 0.000 1.315 93 I HN 0.493 nan 8.210 nan 0.000 0.451 94 R N 4.831 125.406 120.500 0.124 0.000 2.310 94 R HA 0.566 4.903 4.340 -0.003 0.000 0.324 94 R C -0.561 175.732 176.300 -0.011 0.000 0.955 94 R CA -0.476 55.499 56.100 -0.207 0.000 0.830 94 R CB 1.762 31.877 30.300 -0.308 0.000 1.154 94 R HN 0.857 nan 8.270 nan 0.000 0.458 95 G N 1.994 110.717 108.800 -0.128 0.000 2.370 95 G HA2 0.357 4.315 3.960 -0.003 0.000 0.317 95 G HA3 0.357 4.315 3.960 -0.003 0.000 0.317 95 G C -0.915 173.885 174.900 -0.167 0.000 1.162 95 G CA -0.227 44.847 45.100 -0.044 0.000 0.922 95 G HN 0.503 nan 8.290 nan 0.000 0.454 96 S N 2.024 117.698 115.700 -0.043 0.000 2.472 96 S HA 0.466 4.934 4.470 -0.003 0.000 0.303 96 S C -0.109 174.475 174.600 -0.027 0.000 1.099 96 S CA -0.930 57.234 58.200 -0.060 0.000 1.077 96 S CB 1.710 64.885 63.200 -0.041 0.000 1.031 96 S HN 0.519 nan 8.310 nan 0.000 0.487 97 K N 2.219 122.598 120.400 -0.034 0.000 2.185 97 K HA 0.421 4.739 4.320 -0.003 0.000 0.271 97 K C 0.556 177.184 176.600 0.046 0.000 1.013 97 K CA -0.356 55.939 56.287 0.013 0.000 0.943 97 K CB 0.885 33.410 32.500 0.042 0.000 0.998 97 K HN 0.545 nan 8.250 nan 0.000 0.468 98 I N 0.552 121.154 120.570 0.054 0.000 3.616 98 I HA 0.032 4.200 4.170 -0.003 0.000 0.296 98 I C 0.377 176.492 176.117 -0.004 0.000 1.226 98 I CA 0.277 61.587 61.300 0.016 0.000 1.394 98 I CB 0.372 38.364 38.000 -0.014 0.000 1.171 98 I HN 0.240 nan 8.210 nan 0.000 0.442 99 R N 1.988 122.508 120.500 0.033 0.000 2.513 99 R HA 0.274 4.612 4.340 -0.003 0.000 0.301 99 R C -0.466 175.932 176.300 0.163 0.000 0.968 99 R CA -0.593 55.533 56.100 0.044 0.000 0.872 99 R CB 2.043 32.282 30.300 -0.102 0.000 1.177 99 R HN 0.056 nan 8.270 nan 0.000 0.444 100 E N 4.371 124.647 120.200 0.126 0.000 2.694 100 E HA -0.037 4.311 4.350 -0.003 0.000 0.250 100 E C -1.000 175.716 176.600 0.192 0.000 0.963 100 E CA 0.489 56.979 56.400 0.149 0.000 0.949 100 E CB 0.438 30.198 29.700 0.101 0.000 0.911 100 E HN 0.363 nan 8.360 nan 0.000 0.500 101 L N 3.642 125.001 121.223 0.226 0.000 2.388 101 L HA 0.332 4.670 4.340 -0.003 0.000 0.264 101 L C 0.076 177.112 176.870 0.277 0.000 0.998 101 L CA -1.056 53.920 54.840 0.226 0.000 0.817 101 L CB 2.094 44.285 42.059 0.221 0.000 1.338 101 L HN 0.613 nan 8.230 nan 0.000 0.414 102 S N 0.391 116.213 115.700 0.203 0.000 2.614 102 S HA 0.294 4.762 4.470 -0.003 0.000 0.265 102 S C 1.175 175.958 174.600 0.304 0.000 1.303 102 S CA 0.037 58.343 58.200 0.176 0.000 1.000 102 S CB 1.481 64.738 63.200 0.094 0.000 0.935 102 S HN 0.797 nan 8.310 nan 0.000 0.551 103 G N 1.269 110.208 108.800 0.231 0.000 2.459 103 G HA2 -0.095 3.863 3.960 -0.003 0.000 0.217 103 G HA3 -0.095 3.863 3.960 -0.003 0.000 0.217 103 G C -1.089 174.018 174.900 0.346 0.000 1.183 103 G CA 0.848 46.195 45.100 0.412 0.000 0.776 103 G HN 0.667 nan 8.290 nan 0.000 0.552 104 P HA 0.029 nan 4.420 nan 0.000 0.218 104 P C 1.615 178.955 177.300 0.067 0.000 1.149 104 P CA 1.111 64.284 63.100 0.120 0.000 0.817 104 P CB 0.094 31.845 31.700 0.085 0.000 0.785 105 E N -1.484 118.769 120.200 0.089 0.000 2.017 105 E HA -0.232 4.116 4.350 -0.003 0.000 0.193 105 E C 2.019 178.622 176.600 0.005 0.000 0.997 105 E CA 1.115 57.539 56.400 0.039 0.000 0.804 105 E CB -0.734 29.004 29.700 0.063 0.000 0.757 105 E HN 0.250 nan 8.360 nan 0.000 0.448 106 Y N 1.909 122.186 120.300 -0.038 0.000 2.097 106 Y HA -0.288 4.260 4.550 -0.003 0.000 0.282 106 Y C 2.613 178.401 175.900 -0.187 0.000 1.152 106 Y CA 2.047 60.077 58.100 -0.116 0.000 1.136 106 Y CB -0.588 37.802 38.460 -0.116 0.000 0.975 106 Y HN 0.060 nan 8.280 nan 0.000 0.498 107 S N 0.555 116.030 115.700 -0.376 0.000 2.383 107 S HA -0.296 4.172 4.470 -0.003 0.000 0.229 107 S C 2.212 176.629 174.600 -0.305 0.000 1.030 107 S CA 1.252 59.132 58.200 -0.533 0.000 1.002 107 S CB -0.826 62.053 63.200 -0.535 0.000 0.829 107 S HN 0.629 nan 8.310 nan 0.000 0.467 108 R N 1.552 121.933 120.500 -0.198 0.000 2.113 108 R HA -0.225 4.113 4.340 -0.003 0.000 0.244 108 R C 2.326 178.515 176.300 -0.184 0.000 1.142 108 R CA 2.030 58.044 56.100 -0.144 0.000 0.953 108 R CB -0.310 29.927 30.300 -0.104 0.000 0.860 108 R HN 0.439 nan 8.270 nan 0.000 0.438 109 K N 0.230 120.483 120.400 -0.244 0.000 1.991 109 K HA -0.091 4.227 4.320 -0.003 0.000 0.207 109 K C 2.036 178.488 176.600 -0.246 0.000 1.045 109 K CA 1.672 57.823 56.287 -0.228 0.000 0.937 109 K CB -0.479 31.880 32.500 -0.236 0.000 0.720 109 K HN 0.211 nan 8.250 nan 0.000 0.438 110 V N -0.229 119.486 119.914 -0.331 0.000 2.380 110 V HA -0.271 3.847 4.120 -0.003 0.000 0.251 110 V C 2.012 177.938 176.094 -0.281 0.000 1.063 110 V CA 2.196 64.322 62.300 -0.289 0.000 1.055 110 V CB -0.605 31.042 31.823 -0.294 0.000 0.657 110 V HN 0.320 nan 8.190 nan 0.000 0.455 111 M N -0.269 119.160 119.600 -0.287 0.000 2.229 111 M HA -0.131 4.347 4.480 -0.003 0.000 0.264 111 M C 2.294 178.462 176.300 -0.220 0.000 1.063 111 M CA 2.238 57.349 55.300 -0.315 0.000 1.114 111 M CB -0.487 31.990 32.600 -0.206 0.000 1.387 111 M HN 0.492 nan 8.290 nan 0.000 0.420 112 E N 0.465 120.556 120.200 -0.182 0.000 2.047 112 E HA -0.164 4.184 4.350 -0.003 0.000 0.191 112 E C 1.702 178.215 176.600 -0.146 0.000 0.987 112 E CA 0.981 57.290 56.400 -0.152 0.000 0.799 112 E CB 0.079 29.699 29.700 -0.134 0.000 0.752 112 E HN 0.478 nan 8.360 nan 0.000 0.449 113 N N 0.110 118.723 118.700 -0.146 0.000 2.244 113 N HA -0.120 4.618 4.740 -0.003 0.000 0.183 113 N C 1.775 177.232 175.510 -0.089 0.000 1.016 113 N CA 0.790 53.773 53.050 -0.111 0.000 0.866 113 N CB -0.428 37.988 38.487 -0.119 0.000 0.980 113 N HN 0.227 nan 8.380 nan 0.000 0.430 114 C N 0.110 119.328 119.300 -0.136 0.000 2.457 114 C HA 0.042 4.500 4.460 -0.003 0.000 0.278 114 C C 2.818 177.776 174.990 -0.053 0.000 1.309 114 C CA 0.165 59.125 59.018 -0.098 0.000 1.735 114 C CB -0.761 26.848 27.740 -0.219 0.000 1.992 114 C HN 0.207 nan 8.230 nan 0.000 0.493 115 V N 1.336 121.168 119.914 -0.136 0.000 2.548 115 V HA -0.127 3.991 4.120 -0.003 0.000 0.249 115 V C 2.646 178.581 176.094 -0.265 0.000 1.055 115 V CA 1.955 64.093 62.300 -0.269 0.000 1.065 115 V CB -1.253 30.351 31.823 -0.365 0.000 0.681 115 V HN 0.574 nan 8.190 nan 0.000 0.462 116 A N 0.216 122.943 122.820 -0.155 0.000 1.858 116 A HA -0.298 4.020 4.320 -0.003 0.000 0.216 116 A C 2.163 179.722 177.584 -0.043 0.000 1.190 116 A CA 2.337 54.309 52.037 -0.107 0.000 0.617 116 A CB -0.920 18.038 19.000 -0.070 0.000 0.827 116 A HN 0.712 nan 8.150 nan 0.000 0.443 117 H N 0.094 119.124 119.070 -0.066 0.000 2.319 117 H HA -0.080 4.474 4.556 -0.004 0.000 0.299 117 H C 1.726 177.049 175.328 -0.008 0.000 1.092 117 H CA 2.141 58.176 56.048 -0.021 0.000 1.302 117 H CB -0.415 29.328 29.762 -0.032 0.000 1.373 117 H HN 0.345 nan 8.280 nan 0.000 0.497 118 L N 0.080 121.189 121.223 -0.189 0.000 2.046 118 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 118 L C 2.588 179.409 176.870 -0.081 0.000 1.077 118 L CA 1.705 56.460 54.840 -0.141 0.000 0.747 118 L CB -0.368 41.789 42.059 0.162 0.000 0.896 118 L HN 0.299 nan 8.230 nan 0.000 0.432 119 K N -0.784 119.547 120.400 -0.113 0.000 2.155 119 K HA -0.115 4.203 4.320 -0.003 0.000 0.203 119 K C 2.394 178.949 176.600 -0.075 0.000 1.052 119 K CA 1.233 57.471 56.287 -0.083 0.000 0.948 119 K CB -0.072 32.316 32.500 -0.186 0.000 0.728 119 K HN 0.172 nan 8.250 nan 0.000 0.448 120 S N 1.291 116.931 115.700 -0.099 0.000 2.348 120 S HA -0.106 4.362 4.470 -0.003 0.000 0.221 120 S C 1.786 176.348 174.600 -0.063 0.000 1.033 120 S CA 1.522 59.687 58.200 -0.059 0.000 1.010 120 S CB -0.162 63.034 63.200 -0.006 0.000 0.891 120 S HN 0.191 nan 8.310 nan 0.000 0.442 121 V N -0.780 119.045 119.914 -0.148 0.000 3.490 121 V HA 0.535 4.653 4.120 -0.003 0.000 0.315 121 V C 1.277 177.325 176.094 -0.077 0.000 1.284 121 V CA 0.252 62.480 62.300 -0.121 0.000 1.233 121 V CB -1.187 30.509 31.823 -0.211 0.000 1.101 121 V HN 0.710 nan 8.190 nan 0.000 0.425 122 G N 1.473 110.243 108.800 -0.050 0.000 2.225 122 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.267 122 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.267 122 G C 0.443 175.339 174.900 -0.007 0.000 1.024 122 G CA 0.842 45.931 45.100 -0.017 0.000 0.784 122 G HN 1.528 nan 8.290 nan 0.000 0.507 123 T N -3.550 110.999 114.554 -0.008 0.000 3.516 123 T HA 0.489 4.837 4.350 -0.003 0.000 0.245 123 T C -0.384 174.347 174.700 0.051 0.000 1.077 123 T CA -0.635 61.466 62.100 0.002 0.000 1.222 123 T CB 0.344 69.199 68.868 -0.021 0.000 1.045 123 T HN 0.638 nan 8.240 nan 0.000 0.585 124 Y N 1.393 121.662 120.300 -0.052 0.000 2.863 124 Y HA 0.653 5.201 4.550 -0.003 0.000 0.348 124 Y C 0.471 176.355 175.900 -0.026 0.000 1.028 124 Y CA -0.938 57.137 58.100 -0.042 0.000 1.213 124 Y CB 0.408 38.839 38.460 -0.049 0.000 1.120 124 Y HN 0.546 nan 8.280 nan 0.000 0.598 125 G N 1.829 110.462 108.800 -0.279 0.000 2.795 125 G HA2 0.119 4.077 3.960 -0.003 0.000 0.267 125 G HA3 0.119 4.077 3.960 -0.003 0.000 0.267 125 G C 0.134 174.857 174.900 -0.294 0.000 1.362 125 G CA -0.460 44.518 45.100 -0.203 0.000 1.048 125 G HN 0.372 nan 8.290 nan 0.000 0.547 126 D N -0.160 120.144 120.400 -0.159 0.000 2.123 126 D HA -0.116 4.522 4.640 -0.003 0.000 0.196 126 D C 2.656 178.870 176.300 -0.144 0.000 0.992 126 D CA 1.580 55.502 54.000 -0.131 0.000 0.833 126 D CB -0.367 40.393 40.800 -0.066 0.000 0.954 126 D HN 0.341 nan 8.370 nan 0.000 0.455 127 A N 0.999 123.742 122.820 -0.128 0.000 1.865 127 A HA -0.217 4.101 4.320 -0.003 0.000 0.217 127 A C 2.111 179.615 177.584 -0.133 0.000 1.191 127 A CA 1.732 53.710 52.037 -0.098 0.000 0.623 127 A CB -0.568 18.390 19.000 -0.069 0.000 0.826 127 A HN 0.071 nan 8.150 nan 0.000 0.444 128 E N 0.188 120.252 120.200 -0.227 0.000 2.110 128 E HA -0.031 4.317 4.350 -0.003 0.000 0.193 128 E C 2.182 178.581 176.600 -0.334 0.000 0.988 128 E CA 1.314 57.554 56.400 -0.266 0.000 0.804 128 E CB -0.575 28.910 29.700 -0.359 0.000 0.745 128 E HN 0.583 nan 8.360 nan 0.000 0.458 129 A N 1.131 123.634 122.820 -0.528 0.000 1.858 129 A HA -0.254 4.064 4.320 -0.003 0.000 0.216 129 A C 2.027 179.582 177.584 -0.049 0.000 1.190 129 A CA 1.757 53.625 52.037 -0.282 0.000 0.617 129 A CB -0.555 18.311 19.000 -0.223 0.000 0.827 129 A HN 0.241 nan 8.150 nan 0.000 0.443 130 E N -0.195 119.972 120.200 -0.054 0.000 2.085 130 E HA -0.136 4.212 4.350 -0.003 0.000 0.194 130 E C 2.298 178.929 176.600 0.051 0.000 0.994 130 E CA 0.973 57.379 56.400 0.010 0.000 0.801 130 E CB -0.340 29.360 29.700 -0.000 0.000 0.743 130 E HN 0.615 nan 8.360 nan 0.000 0.453 131 A N 1.243 124.085 122.820 0.037 0.000 1.940 131 A HA -0.199 4.119 4.320 -0.003 0.000 0.219 131 A C 2.126 179.815 177.584 0.175 0.000 1.176 131 A CA 1.369 53.464 52.037 0.096 0.000 0.631 131 A CB -0.299 18.744 19.000 0.071 0.000 0.814 131 A HN 0.125 nan 8.150 nan 0.000 0.446 132 M N -0.852 118.832 119.600 0.139 0.000 2.319 132 M HA -0.095 4.383 4.480 -0.003 0.000 0.265 132 M C 2.186 178.628 176.300 0.236 0.000 1.068 132 M CA 1.401 56.805 55.300 0.174 0.000 1.118 132 M CB -1.184 31.495 32.600 0.132 0.000 1.395 132 M HN 0.689 nan 8.290 nan 0.000 0.435 133 Q N 0.331 120.239 119.800 0.179 0.000 2.123 133 Q HA -0.170 4.168 4.340 -0.003 0.000 0.199 133 Q C 2.064 178.185 176.000 0.202 0.000 0.966 133 Q CA 1.263 57.168 55.803 0.170 0.000 0.845 133 Q CB 0.162 28.968 28.738 0.113 0.000 0.907 133 Q HN 0.446 nan 8.270 nan 0.000 0.439 134 K N -0.307 120.213 120.400 0.200 0.000 2.057 134 K HA -0.157 4.161 4.320 -0.003 0.000 0.206 134 K C 1.831 178.593 176.600 0.269 0.000 1.050 134 K CA 1.062 57.462 56.287 0.189 0.000 0.935 134 K CB -0.266 32.326 32.500 0.153 0.000 0.715 134 K HN 0.184 nan 8.250 nan 0.000 0.439 135 F N 1.216 121.283 119.950 0.196 0.000 2.046 135 F HA -0.276 4.250 4.527 -0.002 0.000 0.297 135 F C 2.086 178.127 175.800 0.402 0.000 1.123 135 F CA 1.955 60.135 58.000 0.300 0.000 1.199 135 F CB -0.469 38.696 39.000 0.274 0.000 0.972 135 F HN 0.119 nan 8.300 nan 0.000 0.474 136 A N -0.175 123.028 122.820 0.638 0.000 1.883 136 A HA -0.283 4.035 4.320 -0.003 0.000 0.217 136 A C 1.996 179.790 177.584 0.350 0.000 1.186 136 A CA 1.987 54.311 52.037 0.478 0.000 0.624 136 A CB -1.115 18.065 19.000 0.300 0.000 0.822 136 A HN 0.492 nan 8.150 nan 0.000 0.444 137 E N -0.062 120.289 120.200 0.252 0.000 2.130 137 E HA -0.141 4.207 4.350 -0.003 0.000 0.196 137 E C 1.996 178.676 176.600 0.133 0.000 0.998 137 E CA 1.481 57.979 56.400 0.163 0.000 0.806 137 E CB -0.423 29.353 29.700 0.127 0.000 0.738 137 E HN 0.548 nan 8.360 nan 0.000 0.459 138 A N -1.045 121.862 122.820 0.144 0.000 2.015 138 A HA -0.082 4.236 4.320 -0.003 0.000 0.219 138 A C 1.856 179.396 177.584 -0.073 0.000 1.163 138 A CA 0.937 53.012 52.037 0.062 0.000 0.646 138 A CB -0.573 18.445 19.000 0.030 0.000 0.806 138 A HN 0.314 nan 8.150 nan 0.000 0.448 139 F N -0.008 119.953 119.950 0.018 0.000 2.416 139 F HA 0.046 4.572 4.527 -0.002 0.000 0.296 139 F C 2.162 177.876 175.800 -0.144 0.000 1.099 139 F CA 1.011 58.939 58.000 -0.119 0.000 1.427 139 F CB -0.034 39.029 39.000 0.105 0.000 1.079 139 F HN 0.068 nan 8.300 nan 0.000 0.536 140 K N 0.489 120.959 120.400 0.116 0.000 2.032 140 K HA -0.209 4.109 4.320 -0.003 0.000 0.218 140 K C -0.688 175.888 176.600 -0.041 0.000 1.054 140 K CA 1.960 58.277 56.287 0.049 0.000 0.941 140 K CB -1.724 30.807 32.500 0.052 0.000 0.720 140 K HN 0.229 nan 8.250 nan 0.000 0.449 141 P HA 0.020 nan 4.420 nan 0.000 0.247 141 P C -0.307 176.857 177.300 -0.226 0.000 1.225 141 P CA 0.590 63.612 63.100 -0.130 0.000 0.768 141 P CB 0.113 31.749 31.700 -0.107 0.000 1.020 142 V N 0.427 120.146 119.914 -0.326 0.000 2.881 142 V HA 0.481 4.599 4.120 -0.003 0.000 0.316 142 V C -0.057 175.780 176.094 -0.428 0.000 1.070 142 V CA -0.766 61.224 62.300 -0.517 0.000 0.976 142 V CB 1.716 32.930 31.823 -1.016 0.000 1.038 142 V HN 0.010 nan 8.190 nan 0.000 0.446 143 N N 0.586 118.964 118.700 -0.537 0.000 2.264 143 N HA 0.570 5.308 4.740 -0.003 0.000 0.288 143 N C -1.743 173.471 175.510 -0.494 0.000 1.094 143 N CA -0.495 52.345 53.050 -0.350 0.000 0.817 143 N CB 1.638 40.032 38.487 -0.156 0.000 1.604 143 N HN 0.454 nan 8.380 nan 0.000 0.473 144 F N 3.233 123.175 119.950 -0.013 0.000 2.359 144 F HA 0.449 4.974 4.527 -0.002 0.000 0.370 144 F C -1.888 173.916 175.800 0.007 0.000 1.077 144 F CA -1.636 56.357 58.000 -0.012 0.000 1.136 144 F CB 1.383 40.364 39.000 -0.031 0.000 1.387 144 F HN 0.267 nan 8.300 nan 0.000 0.468 145 P HA 0.150 nan 4.420 nan 0.000 0.274 145 P C -2.597 174.764 177.300 0.103 0.000 1.256 145 P CA -1.703 61.453 63.100 0.093 0.000 0.795 145 P CB -0.119 31.610 31.700 0.048 0.000 1.038 146 P HA 0.004 nan 4.420 nan 0.000 0.262 146 P C 1.039 178.371 177.300 0.053 0.000 1.182 146 P CA 1.375 64.510 63.100 0.058 0.000 0.761 146 P CB -0.295 31.425 31.700 0.035 0.000 0.795 147 G N 1.527 110.356 108.800 0.050 0.000 2.217 147 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.246 147 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.246 147 G C 0.435 175.368 174.900 0.056 0.000 0.990 147 G CA 0.065 45.187 45.100 0.037 0.000 0.627 147 G HN 0.867 nan 8.290 nan 0.000 0.522 148 A N 0.021 122.904 122.820 0.105 0.000 2.425 148 A HA 0.733 5.051 4.320 -0.003 0.000 0.242 148 A C 0.673 178.366 177.584 0.182 0.000 1.077 148 A CA 1.282 53.428 52.037 0.182 0.000 0.781 148 A CB 0.523 19.693 19.000 0.284 0.000 1.020 148 A HN 1.187 nan 8.150 nan 0.000 0.494 149 S N -0.816 115.013 115.700 0.214 0.000 2.634 149 S HA 0.662 5.130 4.470 -0.003 0.000 0.296 149 S C -0.887 173.815 174.600 0.170 0.000 1.104 149 S CA -0.562 57.666 58.200 0.047 0.000 0.920 149 S CB 1.785 64.923 63.200 -0.103 0.000 1.111 149 S HN 1.275 nan 8.310 nan 0.000 0.493 150 V N 2.034 121.853 119.914 -0.159 0.000 2.656 150 V HA 0.708 4.826 4.120 -0.003 0.000 0.307 150 V C -2.088 173.749 176.094 -0.428 0.000 1.051 150 V CA -0.667 61.566 62.300 -0.110 0.000 0.893 150 V CB 1.183 32.882 31.823 -0.207 0.000 0.999 150 V HN 0.795 nan 8.190 nan 0.000 0.426 151 F N 6.199 125.944 119.950 -0.342 0.000 2.467 151 F HA 0.591 5.116 4.527 -0.003 0.000 0.336 151 F C -0.736 174.862 175.800 -0.337 0.000 1.123 151 F CA -0.438 57.408 58.000 -0.256 0.000 0.964 151 F CB 1.820 40.706 39.000 -0.192 0.000 1.136 151 F HN 0.437 nan 8.300 nan 0.000 0.447 152 Y N 2.892 123.272 120.300 0.134 0.000 2.369 152 Y HA 0.417 4.965 4.550 -0.003 0.000 0.337 152 Y C 0.222 176.178 175.900 0.093 0.000 0.961 152 Y CA -0.748 57.419 58.100 0.112 0.000 1.186 152 Y CB 1.134 39.681 38.460 0.145 0.000 1.139 152 Y HN 0.404 nan 8.280 nan 0.000 0.494 153 R N 3.456 124.073 120.500 0.195 0.000 2.215 153 R HA 0.183 4.521 4.340 -0.003 0.000 0.336 153 R C -0.643 175.748 176.300 0.152 0.000 0.996 153 R CA -0.455 55.728 56.100 0.139 0.000 0.847 153 R CB 0.695 31.047 30.300 0.088 0.000 1.127 153 R HN 0.700 nan 8.270 nan 0.000 0.465 154 Q N 3.314 123.204 119.800 0.150 0.000 2.441 154 Q HA 0.095 4.433 4.340 -0.003 0.000 0.234 154 Q C -0.819 175.247 176.000 0.110 0.000 1.078 154 Q CA -0.167 55.710 55.803 0.122 0.000 0.907 154 Q CB 1.114 29.909 28.738 0.095 0.000 1.269 154 Q HN 0.554 nan 8.270 nan 0.000 0.502 155 S N 4.602 120.359 115.700 0.095 0.000 2.548 155 S HA 0.267 4.735 4.470 -0.003 0.000 0.277 155 S C -1.462 173.164 174.600 0.043 0.000 1.315 155 S CA -1.293 56.956 58.200 0.080 0.000 1.050 155 S CB 0.882 64.124 63.200 0.069 0.000 0.918 155 S HN 0.612 nan 8.310 nan 0.000 0.497 156 P HA 0.011 nan 4.420 nan 0.000 0.234 156 P C -0.096 177.201 177.300 -0.006 0.000 1.167 156 P CA 0.649 63.736 63.100 -0.023 0.000 0.763 156 P CB 0.000 31.677 31.700 -0.039 0.000 0.835 157 D N 0.043 120.453 120.400 0.016 0.000 2.352 157 D HA 0.183 4.821 4.640 -0.003 0.000 0.236 157 D C 1.458 177.770 176.300 0.021 0.000 1.148 157 D CA 0.366 54.377 54.000 0.017 0.000 0.844 157 D CB -0.712 40.102 40.800 0.023 0.000 0.933 157 D HN 0.156 nan 8.370 nan 0.000 0.507 158 G N 1.007 109.820 108.800 0.021 0.000 2.176 158 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.252 158 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.252 158 G C 0.220 175.146 174.900 0.043 0.000 1.024 158 G CA -0.150 44.967 45.100 0.029 0.000 0.755 158 G HN 0.399 nan 8.290 nan 0.000 0.507 159 I N -0.471 120.130 120.570 0.052 0.000 2.569 159 I HA 0.590 4.758 4.170 -0.003 0.000 0.296 159 I C -0.423 175.746 176.117 0.086 0.000 1.028 159 I CA -1.273 60.066 61.300 0.064 0.000 1.082 159 I CB 1.952 39.983 38.000 0.052 0.000 1.264 159 I HN 0.041 nan 8.210 nan 0.000 0.429 160 L N 5.139 126.427 121.223 0.108 0.000 2.319 160 L HA 0.698 5.036 4.340 -0.003 0.000 0.281 160 L C -0.017 176.922 176.870 0.115 0.000 1.005 160 L CA 0.027 54.955 54.840 0.147 0.000 0.828 160 L CB 1.340 43.532 42.059 0.221 0.000 1.227 160 L HN 0.605 nan 8.230 nan 0.000 0.415 161 G N 5.981 114.837 108.800 0.094 0.000 2.338 161 G HA2 0.570 4.528 3.960 -0.003 0.000 0.298 161 G HA3 0.570 4.528 3.960 -0.003 0.000 0.298 161 G C -1.123 173.759 174.900 -0.030 0.000 1.140 161 G CA -0.506 44.608 45.100 0.022 0.000 0.860 161 G HN 0.587 nan 8.290 nan 0.000 0.470 162 L N 2.214 123.341 121.223 -0.161 0.000 2.356 162 L HA 0.618 4.956 4.340 -0.003 0.000 0.277 162 L C -0.114 176.387 176.870 -0.615 0.000 0.996 162 L CA -0.708 53.890 54.840 -0.403 0.000 0.822 162 L CB 2.199 43.982 42.059 -0.460 0.000 1.256 162 L HN 0.683 nan 8.230 nan 0.000 0.413 163 S N 1.706 116.951 115.700 -0.759 0.000 2.546 163 S HA 0.725 5.193 4.470 -0.003 0.000 0.272 163 S C -1.038 173.124 174.600 -0.730 0.000 1.140 163 S CA -0.786 56.983 58.200 -0.719 0.000 0.920 163 S CB 1.321 64.319 63.200 -0.338 0.000 1.083 163 S HN 0.281 nan 8.310 nan 0.000 0.476 164 F N 1.155 121.075 119.950 -0.051 0.000 2.450 164 F HA 0.769 5.294 4.527 -0.004 0.000 0.332 164 F C 0.797 176.624 175.800 0.045 0.000 1.093 164 F CA -0.696 57.316 58.000 0.019 0.000 1.003 164 F CB 2.085 41.008 39.000 -0.129 0.000 1.151 164 F HN 0.649 nan 8.300 nan 0.000 0.474 165 S N 2.992 118.873 115.700 0.303 0.000 2.513 165 S HA 0.439 4.907 4.470 -0.003 0.000 0.299 165 S C -1.693 172.993 174.600 0.144 0.000 1.087 165 S CA -1.862 56.456 58.200 0.196 0.000 1.012 165 S CB 1.627 64.994 63.200 0.279 0.000 1.044 165 S HN 0.440 nan 8.310 nan 0.000 0.485 166 P HA 0.009 nan 4.420 nan 0.000 0.221 166 P C 0.054 177.390 177.300 0.061 0.000 1.150 166 P CA 1.093 64.216 63.100 0.038 0.000 0.800 166 P CB 0.008 31.714 31.700 0.009 0.000 0.787 167 D N -1.263 119.180 120.400 0.071 0.000 2.568 167 D HA 0.073 4.711 4.640 -0.003 0.000 0.219 167 D C 0.268 176.619 176.300 0.086 0.000 1.239 167 D CA -0.081 53.957 54.000 0.063 0.000 1.096 167 D CB -0.564 40.259 40.800 0.039 0.000 1.198 167 D HN -0.283 nan 8.370 nan 0.000 0.620 168 T N -0.818 113.774 114.554 0.062 0.000 3.248 168 T HA 0.354 4.701 4.350 -0.003 0.000 0.271 168 T C -0.446 174.328 174.700 0.124 0.000 1.005 168 T CA -0.219 61.917 62.100 0.061 0.000 0.902 168 T CB -0.936 67.915 68.868 -0.029 0.000 1.102 168 T HN 0.485 nan 8.240 nan 0.000 0.548 169 S N 0.448 116.228 115.700 0.134 0.000 2.568 169 S HA 0.669 5.137 4.470 -0.003 0.000 0.302 169 S C -0.161 174.416 174.600 -0.039 0.000 1.082 169 S CA -0.978 57.264 58.200 0.069 0.000 1.009 169 S CB 1.096 64.296 63.200 0.000 0.000 1.069 169 S HN 0.337 nan 8.310 nan 0.000 0.500 170 I N 3.250 123.638 120.570 -0.303 0.000 2.587 170 I HA 0.205 4.373 4.170 -0.003 0.000 0.284 170 I C -1.796 174.050 176.117 -0.453 0.000 1.134 170 I CA -1.553 59.275 61.300 -0.787 0.000 1.410 170 I CB 0.080 37.641 38.000 -0.731 0.000 1.392 170 I HN 0.495 nan 8.210 nan 0.000 0.545 171 P HA 0.098 nan 4.420 nan 0.000 0.271 171 P C -0.002 177.167 177.300 -0.219 0.000 1.216 171 P CA -0.206 62.754 63.100 -0.233 0.000 0.776 171 P CB 0.958 32.553 31.700 -0.174 0.000 0.881 172 E N 1.271 121.385 120.200 -0.144 0.000 2.274 172 E HA -0.049 4.299 4.350 -0.003 0.000 0.194 172 E C 0.240 176.778 176.600 -0.103 0.000 0.996 172 E CA 0.968 57.298 56.400 -0.116 0.000 0.840 172 E CB 0.151 29.802 29.700 -0.082 0.000 0.772 172 E HN 0.514 nan 8.360 nan 0.000 0.491 173 K N 1.053 121.392 120.400 -0.102 0.000 2.259 173 K HA 0.335 4.653 4.320 -0.003 0.000 0.249 173 K C -0.500 176.032 176.600 -0.114 0.000 0.942 173 K CA -0.413 55.821 56.287 -0.088 0.000 0.816 173 K CB 2.089 34.551 32.500 -0.064 0.000 1.155 173 K HN -0.093 nan 8.250 nan 0.000 0.428 174 E N 0.592 120.726 120.200 -0.110 0.000 2.231 174 E HA 0.205 4.553 4.350 -0.003 0.000 0.277 174 E C 0.371 176.892 176.600 -0.132 0.000 0.999 174 E CA -0.389 55.922 56.400 -0.149 0.000 0.827 174 E CB 1.634 31.256 29.700 -0.129 0.000 1.101 174 E HN 0.720 nan 8.360 nan 0.000 0.393 175 A N 2.712 125.416 122.820 -0.193 0.000 1.898 175 A HA 0.158 4.476 4.320 -0.003 0.000 0.216 175 A C 0.824 178.365 177.584 -0.072 0.000 1.181 175 A CA 1.559 53.535 52.037 -0.102 0.000 0.620 175 A CB 0.067 19.039 19.000 -0.046 0.000 0.819 175 A HN 0.579 nan 8.150 nan 0.000 0.442 176 A N -1.610 121.138 122.820 -0.119 0.000 2.572 176 A HA 0.673 4.991 4.320 -0.003 0.000 0.295 176 A C -1.266 176.287 177.584 -0.051 0.000 1.072 176 A CA -0.492 51.510 52.037 -0.058 0.000 0.691 176 A CB 0.847 19.829 19.000 -0.030 0.000 1.291 176 A HN 0.278 nan 8.150 nan 0.000 0.404 177 L N 1.867 123.086 121.223 -0.006 0.000 2.325 177 L HA 0.519 4.857 4.340 -0.003 0.000 0.281 177 L C -1.049 175.851 176.870 0.051 0.000 1.004 177 L CA -0.294 54.556 54.840 0.017 0.000 0.823 177 L CB 1.553 43.621 42.059 0.014 0.000 1.236 177 L HN 0.599 nan 8.230 nan 0.000 0.415 178 I N 3.297 123.917 120.570 0.083 0.000 2.330 178 I HA 0.183 4.351 4.170 -0.003 0.000 0.286 178 I C 0.021 176.197 176.117 0.097 0.000 1.025 178 I CA -0.303 61.067 61.300 0.117 0.000 1.197 178 I CB 1.173 39.292 38.000 0.199 0.000 1.358 178 I HN 0.578 nan 8.210 nan 0.000 0.467 179 E N 6.719 126.963 120.200 0.073 0.000 1.986 179 E HA 0.243 4.591 4.350 -0.003 0.000 0.264 179 E C -0.584 176.046 176.600 0.050 0.000 1.023 179 E CA -0.299 56.134 56.400 0.055 0.000 0.834 179 E CB 0.471 30.194 29.700 0.040 0.000 1.111 179 E HN 0.431 nan 8.360 nan 0.000 0.417 180 N N 2.960 121.693 118.700 0.055 0.000 2.718 180 N HA -0.006 4.732 4.740 -0.003 0.000 0.260 180 N C 0.116 175.653 175.510 0.045 0.000 1.089 180 N CA -0.269 52.806 53.050 0.041 0.000 1.021 180 N CB 1.523 40.035 38.487 0.042 0.000 1.618 180 N HN 0.092 nan 8.380 nan 0.000 0.554 181 K N 3.279 123.697 120.400 0.031 0.000 2.009 181 K HA 0.081 4.399 4.320 -0.003 0.000 0.210 181 K C 1.801 178.424 176.600 0.038 0.000 1.049 181 K CA 2.338 58.643 56.287 0.030 0.000 0.929 181 K CB -0.488 32.023 32.500 0.018 0.000 0.714 181 K HN 0.600 nan 8.250 nan 0.000 0.440 182 A N 0.015 122.856 122.820 0.035 0.000 1.865 182 A HA -0.150 4.168 4.320 -0.003 0.000 0.217 182 A C 2.378 180.008 177.584 0.075 0.000 1.191 182 A CA 2.174 54.241 52.037 0.049 0.000 0.623 182 A CB -0.992 18.025 19.000 0.028 0.000 0.826 182 A HN 0.136 nan 8.150 nan 0.000 0.444 183 V N 1.085 121.041 119.914 0.070 0.000 2.343 183 V HA -0.253 3.865 4.120 -0.003 0.000 0.247 183 V C 2.971 179.122 176.094 0.096 0.000 1.051 183 V CA 2.337 64.687 62.300 0.084 0.000 1.036 183 V CB -1.100 30.781 31.823 0.098 0.000 0.654 183 V HN 0.854 nan 8.190 nan 0.000 0.451 184 S N 1.426 117.184 115.700 0.095 0.000 2.407 184 S HA -0.244 4.223 4.470 -0.003 0.000 0.235 184 S C 1.880 176.522 174.600 0.069 0.000 1.036 184 S CA 2.077 60.336 58.200 0.098 0.000 1.013 184 S CB -0.576 62.671 63.200 0.077 0.000 0.820 184 S HN 0.775 nan 8.310 nan 0.000 0.476 185 S N 0.578 116.305 115.700 0.046 0.000 2.505 185 S HA 0.586 5.054 4.470 -0.003 0.000 0.216 185 S C 1.950 176.532 174.600 -0.030 0.000 1.018 185 S CA 0.269 58.473 58.200 0.007 0.000 0.911 185 S CB -0.292 62.909 63.200 0.001 0.000 0.818 185 S HN 0.732 nan 8.310 nan 0.000 0.497 186 A N 2.408 125.236 122.820 0.014 0.000 1.903 186 A HA -0.067 4.251 4.320 -0.003 0.000 0.219 186 A C 2.295 179.800 177.584 -0.132 0.000 1.191 186 A CA 2.186 54.217 52.037 -0.010 0.000 0.638 186 A CB -1.416 17.626 19.000 0.071 0.000 0.823 186 A HN 0.445 nan 8.150 nan 0.000 0.451 187 V N -0.489 119.348 119.914 -0.128 0.000 2.255 187 V HA -0.267 3.851 4.120 -0.003 0.000 0.247 187 V C 2.498 178.461 176.094 -0.219 0.000 1.051 187 V CA 2.141 64.307 62.300 -0.223 0.000 1.018 187 V CB -0.854 30.761 31.823 -0.346 0.000 0.641 187 V HN 0.593 nan 8.190 nan 0.000 0.445 188 L N 0.290 121.413 121.223 -0.167 0.000 2.093 188 L HA -0.135 4.203 4.340 -0.003 0.000 0.208 188 L C 2.397 179.168 176.870 -0.164 0.000 1.085 188 L CA 2.204 56.962 54.840 -0.136 0.000 0.755 188 L CB -0.793 41.217 42.059 -0.080 0.000 0.904 188 L HN 0.409 nan 8.230 nan 0.000 0.435 189 E N -0.605 119.464 120.200 -0.219 0.000 2.130 189 E HA -0.244 4.104 4.350 -0.003 0.000 0.196 189 E C 1.970 178.392 176.600 -0.296 0.000 0.998 189 E CA 1.837 58.040 56.400 -0.327 0.000 0.806 189 E CB -0.328 28.988 29.700 -0.640 0.000 0.738 189 E HN 0.655 nan 8.360 nan 0.000 0.459 190 T N -2.540 111.865 114.554 -0.248 0.000 3.160 190 T HA 0.023 4.371 4.350 -0.003 0.000 0.257 190 T C 1.527 176.142 174.700 -0.141 0.000 1.147 190 T CA 0.757 62.750 62.100 -0.178 0.000 1.064 190 T CB -0.085 68.689 68.868 -0.157 0.000 0.949 190 T HN 0.134 nan 8.240 nan 0.000 0.526 191 M N 0.261 119.774 119.600 -0.145 0.000 2.638 191 M HA 0.444 4.922 4.480 -0.003 0.000 0.256 191 M C 1.578 177.800 176.300 -0.129 0.000 1.282 191 M CA 0.532 55.761 55.300 -0.118 0.000 1.155 191 M CB 0.567 33.105 32.600 -0.103 0.000 1.345 191 M HN 0.369 nan 8.290 nan 0.000 0.523 192 I N -3.205 117.277 120.570 -0.147 0.000 4.390 192 I HA 0.470 4.638 4.170 -0.003 0.000 0.334 192 I C 0.683 176.662 176.117 -0.231 0.000 1.379 192 I CA -0.663 60.524 61.300 -0.189 0.000 1.197 192 I CB -0.193 37.756 38.000 -0.084 0.000 1.396 192 I HN -0.011 nan 8.210 nan 0.000 0.511 193 G N 1.192 109.874 108.800 -0.198 0.000 2.611 193 G HA2 0.086 4.044 3.960 -0.003 0.000 0.273 193 G HA3 0.086 4.044 3.960 -0.003 0.000 0.273 193 G C 0.534 175.310 174.900 -0.206 0.000 1.305 193 G CA 0.265 45.244 45.100 -0.201 0.000 1.010 193 G HN 0.431 nan 8.290 nan 0.000 0.509 194 E N -0.982 119.086 120.200 -0.218 0.000 2.031 194 E HA -0.161 4.187 4.350 -0.003 0.000 0.193 194 E C 1.230 177.781 176.600 -0.081 0.000 0.994 194 E CA 0.965 57.246 56.400 -0.198 0.000 0.800 194 E CB -0.164 29.350 29.700 -0.311 0.000 0.752 194 E HN 0.690 nan 8.360 nan 0.000 0.447 195 H N -0.203 118.829 119.070 -0.063 0.000 2.842 195 H HA 0.354 4.908 4.556 -0.003 0.000 0.312 195 H C -0.509 174.770 175.328 -0.081 0.000 1.137 195 H CA -0.515 55.499 56.048 -0.057 0.000 1.176 195 H CB 0.279 30.026 29.762 -0.025 0.000 1.361 195 H HN 0.098 nan 8.280 nan 0.000 0.557 196 A N 0.990 123.801 122.820 -0.013 0.000 2.290 196 A HA 0.338 4.656 4.320 -0.003 0.000 0.310 196 A C 1.386 178.932 177.584 -0.063 0.000 1.202 196 A CA -0.702 51.296 52.037 -0.065 0.000 0.837 196 A CB 0.515 19.440 19.000 -0.125 0.000 1.139 196 A HN 0.284 nan 8.150 nan 0.000 0.509 197 V N 1.767 121.647 119.914 -0.056 0.000 2.259 197 V HA -0.080 4.038 4.120 -0.003 0.000 0.226 197 V C 1.031 177.082 176.094 -0.071 0.000 1.016 197 V CA 1.514 63.782 62.300 -0.054 0.000 1.000 197 V CB -1.611 30.188 31.823 -0.041 0.000 0.647 197 V HN 0.707 nan 8.190 nan 0.000 0.466 198 S N 3.022 118.680 115.700 -0.070 0.000 2.429 198 S HA 0.261 4.729 4.470 -0.003 0.000 0.292 198 S C -1.579 172.964 174.600 -0.095 0.000 1.183 198 S CA -0.328 57.821 58.200 -0.084 0.000 1.088 198 S CB 0.564 63.721 63.200 -0.071 0.000 1.018 198 S HN 0.620 nan 8.310 nan 0.000 0.511 199 P HA -0.062 nan 4.420 nan 0.000 0.239 199 P C 0.906 178.152 177.300 -0.089 0.000 1.184 199 P CA 0.442 63.476 63.100 -0.110 0.000 0.760 199 P CB -0.050 31.592 31.700 -0.097 0.000 0.884 200 D N 0.466 120.817 120.400 -0.081 0.000 2.133 200 D HA -0.204 4.434 4.640 -0.003 0.000 0.195 200 D C 1.802 178.068 176.300 -0.056 0.000 0.997 200 D CA 1.242 55.203 54.000 -0.066 0.000 0.840 200 D CB -1.143 39.616 40.800 -0.068 0.000 0.947 200 D HN 0.225 nan 8.370 nan 0.000 0.452 201 L N -0.102 121.081 121.223 -0.066 0.000 2.072 201 L HA -0.051 4.287 4.340 -0.003 0.000 0.205 201 L C 2.704 179.574 176.870 0.000 0.000 1.079 201 L CA 1.055 55.862 54.840 -0.054 0.000 0.752 201 L CB -0.326 41.689 42.059 -0.073 0.000 0.906 201 L HN -0.049 nan 8.230 nan 0.000 0.436 202 K N -0.202 120.174 120.400 -0.040 0.000 2.103 202 K HA -0.225 4.093 4.320 -0.003 0.000 0.207 202 K C 2.262 178.956 176.600 0.157 0.000 1.048 202 K CA 1.166 57.456 56.287 0.004 0.000 0.930 202 K CB -0.176 32.112 32.500 -0.352 0.000 0.716 202 K HN 0.023 nan 8.250 nan 0.000 0.444 203 R N 1.414 121.944 120.500 0.049 0.000 2.075 203 R HA -0.064 4.274 4.340 -0.003 0.000 0.232 203 R C 2.077 178.414 176.300 0.062 0.000 1.126 203 R CA 1.552 57.683 56.100 0.052 0.000 0.963 203 R CB -1.028 29.273 30.300 0.002 0.000 0.858 203 R HN 0.204 nan 8.270 nan 0.000 0.435 204 C N 0.039 119.365 119.300 0.043 0.000 2.432 204 C HA -0.020 4.438 4.460 -0.003 0.000 0.277 204 C C 2.641 177.679 174.990 0.080 0.000 1.249 204 C CA 0.735 59.775 59.018 0.036 0.000 1.725 204 C CB -1.117 26.620 27.740 -0.004 0.000 2.028 204 C HN 0.492 nan 8.230 nan 0.000 0.477 205 L N 1.059 122.363 121.223 0.135 0.000 1.989 205 L HA -0.204 4.134 4.340 -0.003 0.000 0.211 205 L C 2.880 179.874 176.870 0.207 0.000 1.071 205 L CA 1.849 56.810 54.840 0.201 0.000 0.749 205 L CB -0.812 41.414 42.059 0.277 0.000 0.890 205 L HN 0.348 nan 8.230 nan 0.000 0.431 206 A N -0.436 122.502 122.820 0.197 0.000 2.019 206 A HA -0.125 4.193 4.320 -0.003 0.000 0.219 206 A C 2.421 179.992 177.584 -0.022 0.000 1.164 206 A CA 1.724 53.775 52.037 0.022 0.000 0.644 206 A CB -0.544 18.492 19.000 0.059 0.000 0.805 206 A HN 0.451 nan 8.150 nan 0.000 0.449 207 A N -0.147 122.688 122.820 0.025 0.000 1.903 207 A HA 0.000 4.318 4.320 -0.003 0.000 0.213 207 A C 2.232 179.824 177.584 0.013 0.000 1.185 207 A CA 1.093 53.134 52.037 0.008 0.000 0.628 207 A CB -0.254 18.754 19.000 0.014 0.000 0.830 207 A HN 0.541 nan 8.150 nan 0.000 0.446 208 R N -0.598 119.928 120.500 0.043 0.000 2.112 208 R HA 0.177 4.515 4.340 -0.003 0.000 0.216 208 R C 1.772 178.102 176.300 0.050 0.000 1.080 208 R CA 0.561 56.692 56.100 0.052 0.000 0.996 208 R CB -0.365 29.987 30.300 0.087 0.000 0.902 208 R HN 0.276 nan 8.270 nan 0.000 0.449 209 L N 1.358 122.635 121.223 0.090 0.000 2.042 209 L HA -0.083 4.255 4.340 -0.003 0.000 0.210 209 L C -0.570 176.314 176.870 0.023 0.000 1.076 209 L CA 2.035 56.932 54.840 0.096 0.000 0.749 209 L CB -1.904 40.288 42.059 0.221 0.000 0.893 209 L HN 0.001 nan 8.230 nan 0.000 0.432 210 P HA -0.216 nan 4.420 nan 0.000 0.215 210 P C 1.703 178.990 177.300 -0.023 0.000 1.163 210 P CA 2.202 65.284 63.100 -0.030 0.000 0.894 210 P CB -0.014 31.655 31.700 -0.052 0.000 0.791 211 A N -0.662 122.142 122.820 -0.028 0.000 1.859 211 A HA -0.242 4.076 4.320 -0.003 0.000 0.217 211 A C 2.256 179.810 177.584 -0.050 0.000 1.198 211 A CA 2.083 54.099 52.037 -0.035 0.000 0.629 211 A CB -1.783 17.196 19.000 -0.036 0.000 0.830 211 A HN 0.106 nan 8.150 nan 0.000 0.446 212 L N -0.524 120.651 121.223 -0.081 0.000 2.013 212 L HA -0.213 4.125 4.340 -0.003 0.000 0.212 212 L C 2.285 179.111 176.870 -0.073 0.000 1.073 212 L CA 1.261 56.026 54.840 -0.125 0.000 0.753 212 L CB -0.688 41.223 42.059 -0.246 0.000 0.890 212 L HN 0.381 nan 8.230 nan 0.000 0.432 213 L N 0.170 121.378 121.223 -0.026 0.000 2.642 213 L HA -0.137 4.201 4.340 -0.003 0.000 0.236 213 L C 1.621 178.494 176.870 0.005 0.000 1.169 213 L CA 0.424 55.273 54.840 0.015 0.000 0.851 213 L CB -0.669 41.432 42.059 0.071 0.000 0.968 213 L HN 0.436 nan 8.230 nan 0.000 0.453 214 N N -0.883 117.809 118.700 -0.013 0.000 2.407 214 N HA 0.064 4.802 4.740 -0.003 0.000 0.182 214 N C 0.646 176.145 175.510 -0.018 0.000 1.079 214 N CA 0.218 53.261 53.050 -0.012 0.000 0.882 214 N CB 0.602 39.081 38.487 -0.014 0.000 1.106 214 N HN 0.437 nan 8.380 nan 0.000 0.461 215 E N 0.000 120.183 120.200 -0.029 0.000 2.725 215 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 215 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 215 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 215 E HN 0.000 nan 8.360 nan 0.000 0.440