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 1kdp_1_A DATA FIRST_RESID 3 DATA SEQUENCE AIAPVITIDG PSGAGKGTLC KAMAEALQWH LLDSGAIYRV LALAALHHHV DATA SEQUENCE DVASEDALVP LASHLDVRFV STNGNLEVIL EGEDVSGEIR TQEVANAASQ DATA SEQUENCE VAAFPRVREA LLRRQRAFRE LPGLIADGRD MGTVVFPDAP VKIFLDASSE DATA SEQUENCE ERAHRRMLQL QEKGFSVNFE RLLAEIKERD DRDRNRAVAP LVPAADALVL DATA SEQUENCE DSTTLSIEQV IEKALQYARQ KLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.586 177.584 0.003 0.000 1.274 3 A CA 0.000 52.050 52.037 0.022 0.000 0.836 3 A CB 0.000 19.012 19.000 0.020 0.000 0.831 4 I N 1.289 121.850 120.570 -0.014 0.000 2.287 4 I HA 0.630 4.798 4.170 -0.002 0.000 0.290 4 I C -0.434 175.649 176.117 -0.057 0.000 1.069 4 I CA 0.109 61.394 61.300 -0.026 0.000 1.237 4 I CB 0.661 38.650 38.000 -0.019 0.000 1.418 4 I HN 0.813 nan 8.210 nan 0.000 0.481 5 A N 7.484 130.255 122.820 -0.082 0.000 2.583 5 A HA 0.635 4.954 4.320 -0.002 0.000 0.298 5 A C -2.975 174.503 177.584 -0.178 0.000 1.055 5 A CA -0.967 50.983 52.037 -0.145 0.000 0.714 5 A CB 0.939 19.832 19.000 -0.178 0.000 1.277 5 A HN 0.466 nan 8.150 nan 0.000 0.406 6 P HA 0.476 nan 4.420 nan 0.000 0.269 6 P C -0.701 176.441 177.300 -0.263 0.000 1.215 6 P CA -0.108 62.891 63.100 -0.168 0.000 0.780 6 P CB 0.927 32.570 31.700 -0.095 0.000 0.898 7 V N 3.396 123.271 119.914 -0.066 0.000 2.777 7 V HA 0.354 4.473 4.120 -0.002 0.000 0.306 7 V C -0.197 175.978 176.094 0.135 0.000 1.112 7 V CA -0.471 61.794 62.300 -0.058 0.000 0.917 7 V CB 2.106 33.750 31.823 -0.299 0.000 1.018 7 V HN 0.368 nan 8.190 nan 0.000 0.426 8 I N 4.236 124.944 120.570 0.230 0.000 2.355 8 I HA 0.408 4.577 4.170 -0.002 0.000 0.288 8 I C 0.392 176.595 176.117 0.142 0.000 0.999 8 I CA -0.313 61.106 61.300 0.199 0.000 1.163 8 I CB 2.105 40.218 38.000 0.187 0.000 1.316 8 I HN 0.727 nan 8.210 nan 0.000 0.454 9 T N 4.754 119.395 114.554 0.144 0.000 2.845 9 T HA 0.679 5.028 4.350 -0.002 0.000 0.288 9 T C -0.323 174.442 174.700 0.109 0.000 0.980 9 T CA -0.545 61.643 62.100 0.146 0.000 1.071 9 T CB 1.443 70.422 68.868 0.186 0.000 0.941 9 T HN 0.366 nan 8.240 nan 0.000 0.487 10 I N 3.023 123.640 120.570 0.079 0.000 2.495 10 I HA 0.325 4.494 4.170 -0.002 0.000 0.277 10 I C -0.588 175.531 176.117 0.003 0.000 1.045 10 I CA -0.786 60.532 61.300 0.030 0.000 1.135 10 I CB 1.216 39.219 38.000 0.004 0.000 1.241 10 I HN 0.648 nan 8.210 nan 0.000 0.469 11 D N 4.195 124.598 120.400 0.004 0.000 2.384 11 D HA 0.823 5.462 4.640 -0.002 0.000 0.250 11 D C 0.137 176.229 176.300 -0.346 0.000 1.029 11 D CA -0.015 53.962 54.000 -0.037 0.000 0.990 11 D CB 2.670 43.561 40.800 0.152 0.000 1.175 11 D HN 0.687 nan 8.370 nan 0.000 0.532 12 G N 0.258 108.807 108.800 -0.418 0.000 2.347 12 G HA2 0.196 4.154 3.960 -0.002 0.000 0.303 12 G HA3 0.196 4.154 3.960 -0.002 0.000 0.303 12 G C -3.157 171.544 174.900 -0.331 0.000 1.481 12 G CA -0.897 43.769 45.100 -0.723 0.000 0.914 12 G HN 0.217 nan 8.290 nan 0.000 0.638 13 P HA 0.333 nan 4.420 nan 0.000 0.275 13 P C 0.492 177.726 177.300 -0.110 0.000 1.270 13 P CA -0.025 62.998 63.100 -0.128 0.000 0.791 13 P CB 0.852 32.502 31.700 -0.085 0.000 1.089 14 S N -1.018 114.636 115.700 -0.077 0.000 2.549 14 S HA 0.335 4.804 4.470 -0.002 0.000 0.286 14 S C 1.293 175.858 174.600 -0.058 0.000 1.314 14 S CA 0.744 58.905 58.200 -0.065 0.000 1.062 14 S CB -1.536 61.631 63.200 -0.056 0.000 0.865 14 S HN 0.898 nan 8.310 nan 0.000 0.498 15 G N 3.021 111.790 108.800 -0.051 0.000 2.249 15 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.273 15 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.273 15 G C 0.599 175.473 174.900 -0.045 0.000 1.036 15 G CA 0.345 45.421 45.100 -0.040 0.000 0.824 15 G HN 1.425 nan 8.290 nan 0.000 0.504 16 A N -0.466 122.313 122.820 -0.069 0.000 2.275 16 A HA 0.596 4.915 4.320 -0.002 0.000 0.212 16 A C 2.291 179.832 177.584 -0.072 0.000 1.201 16 A CA 1.406 53.394 52.037 -0.081 0.000 0.843 16 A CB -0.299 18.619 19.000 -0.137 0.000 0.873 16 A HN 2.431 nan 8.150 nan 0.000 0.492 17 G N -0.044 108.723 108.800 -0.056 0.000 2.137 17 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.237 17 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.237 17 G C 0.819 175.689 174.900 -0.049 0.000 1.002 17 G CA 0.702 45.775 45.100 -0.045 0.000 0.702 17 G HN 0.538 nan 8.290 nan 0.000 0.515 18 K N -0.090 120.274 120.400 -0.060 0.000 2.026 18 K HA 0.009 4.327 4.320 -0.002 0.000 0.208 18 K C 2.866 179.446 176.600 -0.033 0.000 1.048 18 K CA 1.245 57.498 56.287 -0.057 0.000 0.929 18 K CB -0.378 32.081 32.500 -0.068 0.000 0.713 18 K HN 0.410 nan 8.250 nan 0.000 0.439 19 G N 1.076 109.861 108.800 -0.025 0.000 2.529 19 G HA2 -0.317 3.641 3.960 -0.002 0.000 0.219 19 G HA3 -0.317 3.641 3.960 -0.002 0.000 0.219 19 G C 1.540 176.436 174.900 -0.007 0.000 1.177 19 G CA 1.727 46.820 45.100 -0.011 0.000 0.773 19 G HN 0.234 nan 8.290 nan 0.000 0.573 20 T N 1.235 115.783 114.554 -0.011 0.000 2.622 20 T HA -0.089 4.259 4.350 -0.002 0.000 0.266 20 T C 2.207 176.899 174.700 -0.013 0.000 1.047 20 T CA 1.018 63.112 62.100 -0.010 0.000 1.159 20 T CB -0.371 68.489 68.868 -0.014 0.000 0.863 20 T HN 0.079 nan 8.240 nan 0.000 0.422 21 L N 0.723 121.933 121.223 -0.021 0.000 2.129 21 L HA -0.164 4.175 4.340 -0.002 0.000 0.212 21 L C 2.730 179.589 176.870 -0.019 0.000 1.087 21 L CA 1.658 56.483 54.840 -0.024 0.000 0.757 21 L CB -0.933 41.107 42.059 -0.032 0.000 0.896 21 L HN 0.486 nan 8.230 nan 0.000 0.434 22 C N -0.035 119.258 119.300 -0.011 0.000 2.466 22 C HA -0.171 4.287 4.460 -0.002 0.000 0.278 22 C C 2.962 177.958 174.990 0.009 0.000 1.288 22 C CA 1.198 60.217 59.018 0.002 0.000 1.722 22 C CB -0.498 27.245 27.740 0.004 0.000 2.017 22 C HN 0.516 nan 8.230 nan 0.000 0.488 23 K N 0.570 120.975 120.400 0.008 0.000 2.057 23 K HA -0.054 4.265 4.320 -0.002 0.000 0.206 23 K C 2.134 178.735 176.600 0.002 0.000 1.050 23 K CA 1.586 57.882 56.287 0.015 0.000 0.935 23 K CB -0.364 32.147 32.500 0.018 0.000 0.715 23 K HN 0.466 nan 8.250 nan 0.000 0.439 24 A N 1.082 123.896 122.820 -0.010 0.000 1.933 24 A HA -0.156 4.162 4.320 -0.002 0.000 0.218 24 A C 2.096 179.656 177.584 -0.041 0.000 1.175 24 A CA 1.750 53.774 52.037 -0.022 0.000 0.628 24 A CB -0.444 18.541 19.000 -0.024 0.000 0.814 24 A HN 0.371 nan 8.150 nan 0.000 0.444 25 M N -0.881 118.690 119.600 -0.049 0.000 2.236 25 M HA -0.010 4.469 4.480 -0.002 0.000 0.266 25 M C 2.503 178.737 176.300 -0.110 0.000 1.070 25 M CA 1.072 56.314 55.300 -0.096 0.000 1.137 25 M CB -0.347 32.195 32.600 -0.096 0.000 1.378 25 M HN 0.445 nan 8.290 nan 0.000 0.426 26 A N 0.978 123.778 122.820 -0.033 0.000 1.933 26 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 26 A C 2.175 179.757 177.584 -0.004 0.000 1.175 26 A CA 2.321 54.370 52.037 0.020 0.000 0.628 26 A CB -1.123 17.919 19.000 0.070 0.000 0.814 26 A HN 0.532 nan 8.150 nan 0.000 0.444 27 E N -0.453 119.737 120.200 -0.017 0.000 2.046 27 E HA 0.121 4.470 4.350 -0.002 0.000 0.190 27 E C 2.238 178.811 176.600 -0.045 0.000 0.982 27 E CA 1.641 58.031 56.400 -0.017 0.000 0.800 27 E CB -1.097 28.597 29.700 -0.011 0.000 0.756 27 E HN 1.013 nan 8.360 nan 0.000 0.449 28 A N -0.432 122.343 122.820 -0.076 0.000 2.121 28 A HA 0.263 4.581 4.320 -0.002 0.000 0.218 28 A C 2.182 179.675 177.584 -0.151 0.000 1.154 28 A CA 1.268 53.246 52.037 -0.099 0.000 0.679 28 A CB -0.085 18.852 19.000 -0.106 0.000 0.795 28 A HN 0.428 nan 8.150 nan 0.000 0.458 29 L N -2.016 119.078 121.223 -0.215 0.000 2.817 29 L HA 0.123 4.462 4.340 -0.002 0.000 0.248 29 L C -0.052 176.759 176.870 -0.098 0.000 1.133 29 L CA -0.195 54.435 54.840 -0.349 0.000 0.935 29 L CB 0.271 41.759 42.059 -0.952 0.000 1.266 29 L HN 0.215 nan 8.230 nan 0.000 0.535 30 Q N 0.053 119.850 119.800 -0.005 0.000 2.453 30 Q HA -0.221 4.118 4.340 -0.002 0.000 0.330 30 Q C -1.329 174.805 176.000 0.223 0.000 1.417 30 Q CA 1.001 56.849 55.803 0.075 0.000 0.902 30 Q CB -1.461 27.310 28.738 0.055 0.000 1.154 30 Q HN 0.335 nan 8.270 nan 0.000 0.395 31 W N -0.046 121.162 121.300 -0.153 0.000 2.850 31 W HA 0.454 5.113 4.660 -0.001 0.000 0.349 31 W C 1.033 177.416 176.519 -0.227 0.000 1.133 31 W CA -0.651 56.565 57.345 -0.216 0.000 1.117 31 W CB 0.537 29.934 29.460 -0.104 0.000 1.442 31 W HN 0.163 nan 8.180 nan 0.000 0.575 32 H N 1.174 120.347 119.070 0.172 0.000 2.603 32 H HA 0.459 5.014 4.556 -0.002 0.000 0.370 32 H C -0.518 174.893 175.328 0.139 0.000 1.225 32 H CA -0.269 55.847 56.048 0.114 0.000 1.410 32 H CB 1.067 30.858 29.762 0.048 0.000 1.495 32 H HN 0.293 nan 8.280 nan 0.000 0.602 33 L N 1.762 123.146 121.223 0.267 0.000 2.370 33 L HA 0.429 4.768 4.340 -0.002 0.000 0.266 33 L C -1.612 175.304 176.870 0.077 0.000 1.002 33 L CA -1.058 53.871 54.840 0.148 0.000 0.818 33 L CB 1.800 43.924 42.059 0.108 0.000 1.325 33 L HN 0.368 nan 8.230 nan 0.000 0.418 34 L N 3.708 124.883 121.223 -0.079 0.000 2.491 34 L HA 0.469 4.808 4.340 -0.002 0.000 0.267 34 L C -1.486 175.198 176.870 -0.310 0.000 0.971 34 L CA -0.168 54.439 54.840 -0.388 0.000 0.857 34 L CB 1.520 43.263 42.059 -0.526 0.000 1.226 34 L HN 0.573 nan 8.230 nan 0.000 0.408 35 D N 2.079 122.252 120.400 -0.379 0.000 2.479 35 D HA 0.199 4.838 4.640 -0.002 0.000 0.218 35 D C 1.124 177.293 176.300 -0.218 0.000 1.131 35 D CA 0.558 54.438 54.000 -0.201 0.000 0.916 35 D CB 1.210 41.955 40.800 -0.091 0.000 1.022 35 D HN 0.653 nan 8.370 nan 0.000 0.515 36 S N 1.597 117.210 115.700 -0.146 0.000 2.402 36 S HA -0.087 4.382 4.470 -0.002 0.000 0.229 36 S C 2.100 176.766 174.600 0.111 0.000 1.021 36 S CA 0.832 58.988 58.200 -0.074 0.000 0.974 36 S CB -0.348 62.858 63.200 0.009 0.000 0.800 36 S HN 0.403 nan 8.310 nan 0.000 0.484 37 G N 1.629 110.504 108.800 0.125 0.000 2.422 37 G HA2 0.028 3.987 3.960 -0.002 0.000 0.218 37 G HA3 0.028 3.987 3.960 -0.002 0.000 0.218 37 G C 1.677 176.687 174.900 0.184 0.000 1.146 37 G CA 0.832 46.043 45.100 0.184 0.000 0.769 37 G HN 0.791 nan 8.290 nan 0.000 0.547 38 A N 0.892 123.805 122.820 0.154 0.000 1.908 38 A HA -0.041 4.278 4.320 -0.002 0.000 0.218 38 A C 2.397 180.124 177.584 0.238 0.000 1.181 38 A CA 1.429 53.601 52.037 0.225 0.000 0.627 38 A CB -0.357 18.887 19.000 0.407 0.000 0.818 38 A HN 0.406 nan 8.150 nan 0.000 0.445 39 I N -2.123 118.583 120.570 0.228 0.000 2.142 39 I HA -0.295 3.874 4.170 -0.002 0.000 0.240 39 I C 2.423 178.535 176.117 -0.007 0.000 1.078 39 I CA 1.707 63.075 61.300 0.112 0.000 1.343 39 I CB -0.667 37.303 38.000 -0.049 0.000 1.046 39 I HN 0.406 nan 8.210 nan 0.000 0.405 40 Y N 0.889 121.228 120.300 0.066 0.000 2.207 40 Y HA -0.231 4.318 4.550 -0.001 0.000 0.287 40 Y C 2.785 178.706 175.900 0.035 0.000 1.156 40 Y CA 1.332 59.458 58.100 0.043 0.000 1.182 40 Y CB -0.382 38.093 38.460 0.024 0.000 0.979 40 Y HN 0.042 nan 8.280 nan 0.000 0.521 41 R N -0.753 119.855 120.500 0.180 0.000 2.090 41 R HA -0.101 4.238 4.340 -0.002 0.000 0.228 41 R C 2.175 178.501 176.300 0.044 0.000 1.110 41 R CA 1.273 57.431 56.100 0.097 0.000 0.973 41 R CB -0.547 29.800 30.300 0.078 0.000 0.869 41 R HN 0.171 nan 8.270 nan 0.000 0.440 42 V N 1.408 121.343 119.914 0.036 0.000 2.343 42 V HA -0.235 3.884 4.120 -0.002 0.000 0.247 42 V C 2.170 178.250 176.094 -0.024 0.000 1.051 42 V CA 1.534 63.822 62.300 -0.021 0.000 1.036 42 V CB -0.430 31.369 31.823 -0.040 0.000 0.654 42 V HN 0.240 nan 8.190 nan 0.000 0.451 43 L N 0.979 122.210 121.223 0.013 0.000 2.017 43 L HA -0.102 4.236 4.340 -0.002 0.000 0.208 43 L C 2.473 179.362 176.870 0.032 0.000 1.073 43 L CA 2.426 57.284 54.840 0.029 0.000 0.745 43 L CB -0.927 41.161 42.059 0.049 0.000 0.894 43 L HN 0.221 nan 8.230 nan 0.000 0.432 44 A N -0.834 122.015 122.820 0.049 0.000 1.978 44 A HA -0.212 4.106 4.320 -0.002 0.000 0.220 44 A C 2.218 179.787 177.584 -0.024 0.000 1.170 44 A CA 1.963 54.024 52.037 0.039 0.000 0.636 44 A CB -0.949 18.084 19.000 0.055 0.000 0.810 44 A HN 0.491 nan 8.150 nan 0.000 0.448 45 L N -0.832 120.342 121.223 -0.083 0.000 2.217 45 L HA 0.112 4.451 4.340 -0.002 0.000 0.211 45 L C 2.560 179.222 176.870 -0.346 0.000 1.107 45 L CA 1.706 56.414 54.840 -0.220 0.000 0.783 45 L CB -0.598 41.312 42.059 -0.247 0.000 0.919 45 L HN 0.317 nan 8.230 nan 0.000 0.442 46 A N -0.615 122.086 122.820 -0.197 0.000 1.897 46 A HA 0.019 4.337 4.320 -0.002 0.000 0.215 46 A C 2.449 179.993 177.584 -0.066 0.000 1.181 46 A CA 1.316 53.249 52.037 -0.173 0.000 0.620 46 A CB -0.969 18.047 19.000 0.027 0.000 0.821 46 A HN 0.483 nan 8.150 nan 0.000 0.443 47 A N 0.073 122.904 122.820 0.019 0.000 1.908 47 A HA -0.103 4.216 4.320 -0.002 0.000 0.218 47 A C 2.161 179.801 177.584 0.093 0.000 1.181 47 A CA 1.614 53.700 52.037 0.081 0.000 0.627 47 A CB -0.677 18.367 19.000 0.073 0.000 0.818 47 A HN 0.478 nan 8.150 nan 0.000 0.445 48 L N -1.682 119.567 121.223 0.045 0.000 2.046 48 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 48 L C 2.586 179.597 176.870 0.235 0.000 1.077 48 L CA 1.681 56.584 54.840 0.104 0.000 0.747 48 L CB -0.776 41.316 42.059 0.056 0.000 0.896 48 L HN 0.544 nan 8.230 nan 0.000 0.432 49 H N -1.510 117.529 119.070 -0.052 0.000 2.363 49 H HA -0.066 4.488 4.556 -0.003 0.000 0.301 49 H C 1.382 176.618 175.328 -0.153 0.000 1.074 49 H CA 0.761 56.718 56.048 -0.152 0.000 1.354 49 H CB 0.262 29.788 29.762 -0.394 0.000 1.397 49 H HN 0.364 nan 8.280 nan 0.000 0.516 50 H N 0.187 119.350 119.070 0.155 0.000 2.538 50 H HA 0.027 4.582 4.556 -0.002 0.000 0.286 50 H C -0.115 175.268 175.328 0.091 0.000 1.035 50 H CA 0.127 56.191 56.048 0.026 0.000 1.169 50 H CB -0.222 29.562 29.762 0.037 0.000 1.417 50 H HN 0.406 nan 8.280 nan 0.000 0.567 51 H N -1.161 117.989 119.070 0.133 0.000 2.677 51 H HA -0.125 4.430 4.556 -0.002 0.000 0.321 51 H C -0.455 174.917 175.328 0.074 0.000 1.171 51 H CA 0.188 56.286 56.048 0.084 0.000 1.139 51 H CB -2.476 27.327 29.762 0.068 0.000 1.515 51 H HN 0.079 nan 8.280 nan 0.000 0.423 52 V N 0.872 120.898 119.914 0.188 0.000 2.398 52 V HA 0.117 4.235 4.120 -0.002 0.000 0.286 52 V C 0.857 176.994 176.094 0.072 0.000 1.026 52 V CA -0.916 61.452 62.300 0.113 0.000 0.868 52 V CB 1.922 33.808 31.823 0.105 0.000 0.982 52 V HN 0.353 nan 8.190 nan 0.000 0.443 53 D N 3.771 124.195 120.400 0.040 0.000 2.412 53 D HA 0.010 4.648 4.640 -0.002 0.000 0.257 53 D C 0.940 177.251 176.300 0.018 0.000 1.217 53 D CA 0.258 54.272 54.000 0.022 0.000 0.897 53 D CB 1.566 42.367 40.800 0.002 0.000 1.132 53 D HN 0.282 nan 8.370 nan 0.000 0.493 54 V N 3.632 123.578 119.914 0.052 0.000 3.305 54 V HA -0.068 4.050 4.120 -0.002 0.000 0.269 54 V C 1.795 177.986 176.094 0.162 0.000 1.157 54 V CA 1.524 63.884 62.300 0.100 0.000 1.157 54 V CB -0.568 31.319 31.823 0.108 0.000 0.772 54 V HN 0.674 nan 8.190 nan 0.000 0.498 55 A N -0.899 121.979 122.820 0.097 0.000 2.500 55 A HA 0.401 4.719 4.320 -0.002 0.000 0.267 55 A C 0.954 178.521 177.584 -0.027 0.000 1.290 55 A CA 0.289 52.421 52.037 0.158 0.000 0.928 55 A CB 0.227 19.297 19.000 0.116 0.000 1.066 55 A HN 0.320 nan 8.150 nan 0.000 0.516 56 S N -0.246 115.322 115.700 -0.221 0.000 2.669 56 S HA 0.293 4.761 4.470 -0.002 0.000 0.315 56 S C 0.642 174.901 174.600 -0.568 0.000 1.106 56 S CA -0.357 57.654 58.200 -0.316 0.000 1.107 56 S CB 1.004 64.117 63.200 -0.145 0.000 0.990 56 S HN 0.500 nan 8.310 nan 0.000 0.471 57 E N 3.407 123.119 120.200 -0.814 0.000 2.085 57 E HA -0.190 4.159 4.350 -0.002 0.000 0.194 57 E C 0.677 177.099 176.600 -0.295 0.000 0.994 57 E CA 1.776 57.738 56.400 -0.730 0.000 0.801 57 E CB 0.020 29.446 29.700 -0.456 0.000 0.743 57 E HN 0.718 nan 8.360 nan 0.000 0.453 58 D N 0.052 120.334 120.400 -0.196 0.000 2.123 58 D HA -0.165 4.474 4.640 -0.002 0.000 0.196 58 D C 1.738 177.990 176.300 -0.079 0.000 0.992 58 D CA 1.513 55.453 54.000 -0.100 0.000 0.833 58 D CB -0.275 40.483 40.800 -0.069 0.000 0.954 58 D HN 0.338 nan 8.370 nan 0.000 0.455 59 A N 0.042 122.804 122.820 -0.096 0.000 2.016 59 A HA 0.019 4.338 4.320 -0.002 0.000 0.217 59 A C 2.321 179.882 177.584 -0.038 0.000 1.162 59 A CA 0.411 52.417 52.037 -0.052 0.000 0.662 59 A CB -0.417 18.559 19.000 -0.040 0.000 0.812 59 A HN 0.177 nan 8.150 nan 0.000 0.450 60 L N -0.687 120.487 121.223 -0.081 0.000 2.109 60 L HA -0.102 4.236 4.340 -0.002 0.000 0.207 60 L C 2.454 179.325 176.870 0.002 0.000 1.086 60 L CA 0.583 55.403 54.840 -0.033 0.000 0.760 60 L CB -0.498 41.525 42.059 -0.061 0.000 0.910 60 L HN 0.216 nan 8.230 nan 0.000 0.437 61 V N 0.708 120.612 119.914 -0.016 0.000 2.231 61 V HA -0.224 3.895 4.120 -0.002 0.000 0.248 61 V C -0.147 175.965 176.094 0.030 0.000 1.054 61 V CA 2.304 64.609 62.300 0.008 0.000 1.015 61 V CB -1.666 30.157 31.823 -0.001 0.000 0.638 61 V HN 0.344 nan 8.190 nan 0.000 0.444 62 P HA -0.136 nan 4.420 nan 0.000 0.219 62 P C 1.807 179.202 177.300 0.158 0.000 1.146 62 P CA 1.089 64.269 63.100 0.134 0.000 0.808 62 P CB -0.034 31.724 31.700 0.097 0.000 0.779 63 L N -0.393 120.884 121.223 0.090 0.000 2.027 63 L HA -0.047 4.292 4.340 -0.002 0.000 0.206 63 L C 2.261 179.178 176.870 0.079 0.000 1.074 63 L CA 1.946 56.842 54.840 0.093 0.000 0.745 63 L CB -1.468 40.643 42.059 0.086 0.000 0.898 63 L HN -0.124 nan 8.230 nan 0.000 0.433 64 A N -0.862 121.987 122.820 0.049 0.000 1.877 64 A HA -0.213 4.105 4.320 -0.002 0.000 0.216 64 A C 2.429 179.999 177.584 -0.023 0.000 1.186 64 A CA 2.164 54.212 52.037 0.018 0.000 0.620 64 A CB -1.145 17.867 19.000 0.019 0.000 0.822 64 A HN 0.631 nan 8.150 nan 0.000 0.443 65 S N -0.633 115.024 115.700 -0.071 0.000 2.402 65 S HA -0.154 4.315 4.470 -0.002 0.000 0.229 65 S C 1.183 175.597 174.600 -0.309 0.000 1.021 65 S CA 1.396 59.468 58.200 -0.212 0.000 0.974 65 S CB -0.638 62.373 63.200 -0.315 0.000 0.800 65 S HN 0.741 nan 8.310 nan 0.000 0.484 66 H N 0.282 119.355 119.070 0.004 0.000 2.487 66 H HA 0.489 5.043 4.556 -0.003 0.000 0.290 66 H C -0.362 174.970 175.328 0.006 0.000 1.081 66 H CA -0.672 55.376 56.048 -0.000 0.000 1.116 66 H CB 0.133 29.888 29.762 -0.013 0.000 1.560 66 H HN 0.227 nan 8.280 nan 0.000 0.548 67 L N 1.953 123.224 121.223 0.080 0.000 2.361 67 L HA 0.113 4.452 4.340 -0.002 0.000 0.278 67 L C -0.144 176.758 176.870 0.053 0.000 1.113 67 L CA -0.297 54.583 54.840 0.068 0.000 0.849 67 L CB 0.470 42.555 42.059 0.044 0.000 1.155 67 L HN 0.130 nan 8.230 nan 0.000 0.452 68 D N 4.628 125.060 120.400 0.053 0.000 2.479 68 D HA 0.376 5.015 4.640 -0.002 0.000 0.218 68 D C -0.463 175.839 176.300 0.004 0.000 1.131 68 D CA -0.254 53.765 54.000 0.033 0.000 0.916 68 D CB 0.414 41.235 40.800 0.035 0.000 1.022 68 D HN 0.307 nan 8.370 nan 0.000 0.515 69 V N 2.998 122.906 119.914 -0.010 0.000 3.345 69 V HA 0.755 4.874 4.120 -0.002 0.000 0.308 69 V C 0.202 176.239 176.094 -0.096 0.000 1.168 69 V CA -0.961 61.287 62.300 -0.086 0.000 1.024 69 V CB 1.849 33.623 31.823 -0.082 0.000 1.211 69 V HN 0.377 nan 8.190 nan 0.000 0.461 70 R N -0.016 120.333 120.500 -0.250 0.000 2.979 70 R HA 0.398 4.736 4.340 -0.002 0.000 0.245 70 R C -2.274 173.843 176.300 -0.305 0.000 1.104 70 R CA -0.411 55.601 56.100 -0.146 0.000 1.056 70 R CB 1.210 31.465 30.300 -0.075 0.000 1.265 70 R HN 0.631 nan 8.270 nan 0.000 0.470 71 F N 1.372 121.371 119.950 0.081 0.000 2.495 71 F HA 0.608 5.133 4.527 -0.003 0.000 0.327 71 F C 0.408 176.248 175.800 0.068 0.000 1.103 71 F CA -0.932 57.132 58.000 0.106 0.000 0.949 71 F CB 2.067 41.195 39.000 0.213 0.000 1.142 71 F HN -0.012 nan 8.300 nan 0.000 0.457 72 V N 2.035 122.085 119.914 0.227 0.000 2.581 72 V HA 0.357 4.475 4.120 -0.002 0.000 0.303 72 V C -0.337 175.850 176.094 0.155 0.000 1.041 72 V CA -1.220 61.167 62.300 0.145 0.000 0.907 72 V CB 2.042 33.916 31.823 0.086 0.000 0.994 72 V HN 0.870 nan 8.190 nan 0.000 0.442 73 S N 2.326 118.102 115.700 0.126 0.000 2.642 73 S HA -0.051 4.418 4.470 -0.002 0.000 0.308 73 S C 0.560 175.224 174.600 0.106 0.000 1.255 73 S CA 0.127 58.400 58.200 0.121 0.000 1.057 73 S CB -0.153 63.107 63.200 0.101 0.000 0.785 73 S HN 1.144 nan 8.310 nan 0.000 0.500 74 T N 1.212 115.830 114.554 0.107 0.000 3.058 74 T HA 0.089 4.438 4.350 -0.002 0.000 0.249 74 T C 0.079 174.820 174.700 0.067 0.000 0.949 74 T CA -0.737 61.415 62.100 0.087 0.000 1.204 74 T CB -0.902 68.015 68.868 0.081 0.000 0.963 74 T HN 0.653 nan 8.240 nan 0.000 0.634 75 N N 2.612 121.349 118.700 0.061 0.000 3.259 75 N HA 0.284 5.023 4.740 -0.002 0.000 0.308 75 N C 1.536 177.071 175.510 0.041 0.000 1.334 75 N CA 0.350 53.429 53.050 0.048 0.000 1.202 75 N CB 0.238 38.751 38.487 0.044 0.000 1.485 75 N HN 0.995 nan 8.380 nan 0.000 0.549 76 G N 0.232 109.056 108.800 0.040 0.000 2.234 76 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.235 76 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.235 76 G C 0.134 175.057 174.900 0.038 0.000 0.997 76 G CA -0.268 44.853 45.100 0.034 0.000 0.623 76 G HN 0.501 nan 8.290 nan 0.000 0.514 77 N N -1.244 117.484 118.700 0.047 0.000 3.046 77 N HA 0.534 5.273 4.740 -0.002 0.000 0.243 77 N C -1.459 174.094 175.510 0.072 0.000 1.452 77 N CA -0.576 52.506 53.050 0.053 0.000 0.882 77 N CB 1.350 39.865 38.487 0.047 0.000 1.425 77 N HN 0.389 nan 8.380 nan 0.000 0.517 78 L N 0.905 122.178 121.223 0.083 0.000 2.357 78 L HA 0.475 4.813 4.340 -0.002 0.000 0.273 78 L C 0.140 177.078 176.870 0.114 0.000 1.080 78 L CA 0.120 55.033 54.840 0.121 0.000 0.803 78 L CB 0.670 42.815 42.059 0.142 0.000 1.174 78 L HN 0.599 nan 8.230 nan 0.000 0.443 79 E N 3.840 124.121 120.200 0.134 0.000 2.279 79 E HA 0.409 4.758 4.350 -0.002 0.000 0.252 79 E C -1.829 174.804 176.600 0.055 0.000 0.894 79 E CA -0.656 55.794 56.400 0.083 0.000 0.785 79 E CB 1.353 31.092 29.700 0.066 0.000 1.237 79 E HN 0.504 nan 8.360 nan 0.000 0.418 80 V N 6.310 126.223 119.914 -0.002 0.000 2.432 80 V HA 0.377 4.496 4.120 -0.002 0.000 0.275 80 V C 0.209 176.206 176.094 -0.161 0.000 1.043 80 V CA -0.382 61.822 62.300 -0.161 0.000 0.925 80 V CB 0.991 32.744 31.823 -0.117 0.000 0.985 80 V HN 0.618 nan 8.190 nan 0.000 0.466 81 I N 6.014 126.441 120.570 -0.237 0.000 2.410 81 I HA 0.404 4.573 4.170 -0.002 0.000 0.286 81 I C -0.803 175.228 176.117 -0.144 0.000 1.009 81 I CA -0.645 60.571 61.300 -0.141 0.000 1.111 81 I CB 1.767 39.710 38.000 -0.095 0.000 1.262 81 I HN 0.413 nan 8.210 nan 0.000 0.443 82 L N 6.536 127.707 121.223 -0.087 0.000 2.287 82 L HA 0.417 4.755 4.340 -0.002 0.000 0.287 82 L C 0.404 177.270 176.870 -0.006 0.000 1.022 82 L CA 0.188 54.994 54.840 -0.057 0.000 0.814 82 L CB 0.556 42.579 42.059 -0.060 0.000 1.217 82 L HN 0.654 nan 8.230 nan 0.000 0.420 83 E N 4.054 124.260 120.200 0.010 0.000 2.328 83 E HA -0.234 4.114 4.350 -0.002 0.000 0.233 83 E C 0.906 177.519 176.600 0.020 0.000 1.219 83 E CA 0.801 57.222 56.400 0.035 0.000 0.717 83 E CB -1.518 28.233 29.700 0.084 0.000 1.210 83 E HN 1.285 nan 8.360 nan 0.000 0.381 84 G N -0.028 108.772 108.800 0.000 0.000 2.176 84 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.252 84 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.252 84 G C -0.322 174.579 174.900 0.001 0.000 1.024 84 G CA 0.449 45.547 45.100 -0.002 0.000 0.755 84 G HN 0.210 nan 8.290 nan 0.000 0.507 85 E N 0.350 120.549 120.200 -0.001 0.000 2.265 85 E HA 0.259 4.608 4.350 -0.002 0.000 0.262 85 E C -0.955 175.641 176.600 -0.006 0.000 0.889 85 E CA -0.848 55.555 56.400 0.005 0.000 0.789 85 E CB 1.478 31.193 29.700 0.025 0.000 1.221 85 E HN 0.221 nan 8.360 nan 0.000 0.414 86 D N 2.629 123.027 120.400 -0.004 0.000 2.368 86 D HA -0.021 4.617 4.640 -0.002 0.000 0.268 86 D C 0.880 177.180 176.300 0.000 0.000 1.298 86 D CA 0.111 54.106 54.000 -0.007 0.000 0.938 86 D CB 0.543 41.345 40.800 0.004 0.000 1.101 86 D HN 0.230 nan 8.370 nan 0.000 0.509 87 V N 1.118 121.024 119.914 -0.014 0.000 3.483 87 V HA 0.102 4.220 4.120 -0.002 0.000 0.301 87 V C 1.775 177.867 176.094 -0.003 0.000 1.389 87 V CA 0.011 62.307 62.300 -0.006 0.000 1.101 87 V CB -0.170 31.634 31.823 -0.031 0.000 0.971 87 V HN 0.343 nan 8.190 nan 0.000 0.434 88 S N 2.081 117.782 115.700 0.002 0.000 2.428 88 S HA -0.180 4.288 4.470 -0.002 0.000 0.240 88 S C 1.848 176.461 174.600 0.021 0.000 1.036 88 S CA 2.248 60.458 58.200 0.016 0.000 1.009 88 S CB -0.472 62.744 63.200 0.028 0.000 0.803 88 S HN 0.881 nan 8.310 nan 0.000 0.486 89 G N 0.146 108.959 108.800 0.021 0.000 2.510 89 G HA2 0.012 3.971 3.960 -0.002 0.000 0.212 89 G HA3 0.012 3.971 3.960 -0.002 0.000 0.212 89 G C 1.105 176.016 174.900 0.018 0.000 1.151 89 G CA 0.299 45.413 45.100 0.023 0.000 0.817 89 G HN 0.520 nan 8.290 nan 0.000 0.534 90 E N 0.589 120.801 120.200 0.019 0.000 2.110 90 E HA -0.123 4.226 4.350 -0.002 0.000 0.193 90 E C 2.374 178.975 176.600 0.001 0.000 0.988 90 E CA 1.109 57.520 56.400 0.017 0.000 0.804 90 E CB -0.222 29.493 29.700 0.025 0.000 0.745 90 E HN 0.650 nan 8.360 nan 0.000 0.458 91 I N -2.097 118.470 120.570 -0.005 0.000 3.444 91 I HA 0.033 4.201 4.170 -0.002 0.000 0.287 91 I C 0.999 177.117 176.117 0.002 0.000 1.302 91 I CA 0.329 61.626 61.300 -0.005 0.000 1.368 91 I CB 0.183 38.184 38.000 0.002 0.000 1.048 91 I HN -0.144 nan 8.210 nan 0.000 0.487 92 R N 2.104 122.603 120.500 -0.002 0.000 2.480 92 R HA 0.238 4.577 4.340 -0.002 0.000 0.277 92 R C 0.634 176.910 176.300 -0.040 0.000 1.008 92 R CA 0.300 56.391 56.100 -0.015 0.000 1.090 92 R CB -0.774 29.517 30.300 -0.015 0.000 1.234 92 R HN 0.558 nan 8.270 nan 0.000 0.549 93 T N -3.300 111.236 114.554 -0.029 0.000 2.884 93 T HA 0.173 4.522 4.350 -0.002 0.000 0.277 93 T C 1.180 175.858 174.700 -0.037 0.000 0.976 93 T CA -0.620 61.456 62.100 -0.040 0.000 0.956 93 T CB 1.781 70.641 68.868 -0.012 0.000 1.113 93 T HN -0.139 nan 8.240 nan 0.000 0.554 94 Q N 0.210 119.987 119.800 -0.038 0.000 2.049 94 Q HA -0.076 4.263 4.340 -0.002 0.000 0.198 94 Q C 2.064 178.055 176.000 -0.015 0.000 0.971 94 Q CA 1.648 57.433 55.803 -0.031 0.000 0.833 94 Q CB -0.418 28.303 28.738 -0.028 0.000 0.896 94 Q HN 0.850 nan 8.270 nan 0.000 0.434 95 E N -0.331 119.866 120.200 -0.005 0.000 2.019 95 E HA -0.214 4.135 4.350 -0.002 0.000 0.208 95 E C 2.074 178.676 176.600 0.003 0.000 1.030 95 E CA 1.973 58.374 56.400 0.003 0.000 0.856 95 E CB -0.328 29.379 29.700 0.011 0.000 0.781 95 E HN 0.112 nan 8.360 nan 0.000 0.471 96 V N 1.577 121.493 119.914 0.002 0.000 2.277 96 V HA -0.369 3.750 4.120 -0.002 0.000 0.253 96 V C 2.394 178.493 176.094 0.009 0.000 1.067 96 V CA 2.158 64.461 62.300 0.004 0.000 1.047 96 V CB -1.023 30.798 31.823 -0.003 0.000 0.649 96 V HN 0.429 nan 8.190 nan 0.000 0.447 97 A N 0.206 123.026 122.820 -0.000 0.000 1.908 97 A HA -0.311 4.007 4.320 -0.002 0.000 0.218 97 A C 2.242 179.821 177.584 -0.010 0.000 1.181 97 A CA 2.239 54.273 52.037 -0.005 0.000 0.627 97 A CB -0.800 18.189 19.000 -0.018 0.000 0.818 97 A HN 0.660 nan 8.150 nan 0.000 0.445 98 N N 0.424 119.119 118.700 -0.009 0.000 2.142 98 N HA -0.103 4.636 4.740 -0.002 0.000 0.186 98 N C 1.890 177.400 175.510 -0.000 0.000 1.023 98 N CA 1.553 54.596 53.050 -0.012 0.000 0.852 98 N CB -0.283 38.199 38.487 -0.009 0.000 0.998 98 N HN 0.343 nan 8.380 nan 0.000 0.424 99 A N 0.704 123.532 122.820 0.015 0.000 1.969 99 A HA 0.116 4.435 4.320 -0.002 0.000 0.218 99 A C 2.346 179.960 177.584 0.051 0.000 1.169 99 A CA 1.583 53.641 52.037 0.035 0.000 0.635 99 A CB -0.672 18.350 19.000 0.036 0.000 0.810 99 A HN 0.487 nan 8.150 nan 0.000 0.445 100 A N -1.077 121.768 122.820 0.043 0.000 1.968 100 A HA 0.002 4.321 4.320 -0.002 0.000 0.217 100 A C 2.399 179.987 177.584 0.007 0.000 1.169 100 A CA 1.784 53.863 52.037 0.070 0.000 0.638 100 A CB -0.779 18.271 19.000 0.083 0.000 0.812 100 A HN 0.474 nan 8.150 nan 0.000 0.446 101 S N -0.439 115.241 115.700 -0.034 0.000 2.343 101 S HA -0.247 4.222 4.470 -0.002 0.000 0.219 101 S C 2.189 176.731 174.600 -0.097 0.000 1.033 101 S CA 1.821 59.967 58.200 -0.091 0.000 1.014 101 S CB -0.395 62.757 63.200 -0.081 0.000 0.915 101 S HN 0.687 nan 8.310 nan 0.000 0.435 102 Q N 0.021 119.792 119.800 -0.048 0.000 2.062 102 Q HA -0.134 4.205 4.340 -0.002 0.000 0.209 102 Q C 2.275 178.267 176.000 -0.013 0.000 0.996 102 Q CA 1.957 57.735 55.803 -0.042 0.000 0.859 102 Q CB -0.514 28.255 28.738 0.051 0.000 0.920 102 Q HN 0.437 nan 8.270 nan 0.000 0.415 103 V N 0.953 120.944 119.914 0.130 0.000 2.407 103 V HA -0.253 3.866 4.120 -0.002 0.000 0.248 103 V C 2.188 178.410 176.094 0.213 0.000 1.055 103 V CA 1.709 64.182 62.300 0.288 0.000 1.049 103 V CB -0.868 31.102 31.823 0.245 0.000 0.662 103 V HN 0.429 nan 8.190 nan 0.000 0.455 104 A N -0.322 122.515 122.820 0.028 0.000 2.121 104 A HA 0.032 4.351 4.320 -0.002 0.000 0.218 104 A C 2.297 179.773 177.584 -0.179 0.000 1.154 104 A CA 1.544 53.501 52.037 -0.133 0.000 0.679 104 A CB -0.457 18.269 19.000 -0.457 0.000 0.795 104 A HN 0.559 nan 8.150 nan 0.000 0.458 105 A N -0.705 121.931 122.820 -0.307 0.000 2.016 105 A HA 0.262 4.580 4.320 -0.002 0.000 0.217 105 A C 0.511 177.840 177.584 -0.424 0.000 1.162 105 A CA 0.048 51.829 52.037 -0.427 0.000 0.662 105 A CB -0.432 18.220 19.000 -0.580 0.000 0.812 105 A HN 0.400 nan 8.150 nan 0.000 0.450 106 F N 0.121 120.080 119.950 0.015 0.000 2.444 106 F HA 0.284 4.810 4.527 -0.002 0.000 0.360 106 F C -1.401 174.418 175.800 0.032 0.000 1.106 106 F CA -2.088 55.926 58.000 0.023 0.000 1.170 106 F CB 0.527 39.545 39.000 0.031 0.000 1.113 106 F HN 0.042 nan 8.300 nan 0.000 0.521 107 P HA -0.206 nan 4.420 nan 0.000 0.215 107 P C 1.354 178.719 177.300 0.109 0.000 1.157 107 P CA 1.842 65.002 63.100 0.100 0.000 0.874 107 P CB 0.119 31.861 31.700 0.070 0.000 0.790 108 R N -0.647 119.926 120.500 0.123 0.000 2.127 108 R HA -0.080 4.258 4.340 -0.002 0.000 0.238 108 R C 2.098 178.452 176.300 0.090 0.000 1.134 108 R CA 1.168 57.319 56.100 0.085 0.000 0.975 108 R CB -1.237 29.102 30.300 0.066 0.000 0.865 108 R HN 0.151 nan 8.270 nan 0.000 0.447 109 V N 1.035 121.037 119.914 0.146 0.000 2.270 109 V HA -0.229 3.889 4.120 -0.002 0.000 0.245 109 V C 2.303 178.476 176.094 0.132 0.000 1.043 109 V CA 1.693 64.081 62.300 0.147 0.000 1.014 109 V CB -0.494 31.474 31.823 0.241 0.000 0.645 109 V HN 0.300 nan 8.190 nan 0.000 0.447 110 R N 0.449 121.050 120.500 0.168 0.000 2.083 110 R HA -0.200 4.139 4.340 -0.002 0.000 0.237 110 R C 2.517 178.860 176.300 0.072 0.000 1.137 110 R CA 2.029 58.228 56.100 0.164 0.000 0.951 110 R CB -0.816 29.580 30.300 0.160 0.000 0.851 110 R HN 0.692 nan 8.270 nan 0.000 0.434 111 E N 1.247 121.479 120.200 0.053 0.000 2.118 111 E HA -0.118 4.231 4.350 -0.002 0.000 0.195 111 E C 1.916 178.519 176.600 0.005 0.000 0.992 111 E CA 1.377 57.790 56.400 0.021 0.000 0.804 111 E CB -0.609 29.104 29.700 0.021 0.000 0.741 111 E HN 0.546 nan 8.360 nan 0.000 0.458 112 A N -0.439 122.386 122.820 0.009 0.000 2.216 112 A HA 0.279 4.598 4.320 -0.002 0.000 0.214 112 A C 2.160 179.725 177.584 -0.030 0.000 1.160 112 A CA 1.152 53.180 52.037 -0.015 0.000 0.725 112 A CB -0.127 18.866 19.000 -0.011 0.000 0.784 112 A HN 0.460 nan 8.150 nan 0.000 0.472 113 L N -1.353 119.851 121.223 -0.031 0.000 2.664 113 L HA 0.191 4.530 4.340 -0.002 0.000 0.233 113 L C 1.874 178.711 176.870 -0.055 0.000 1.113 113 L CA -0.085 54.716 54.840 -0.065 0.000 0.896 113 L CB -0.128 41.842 42.059 -0.149 0.000 1.163 113 L HN 0.290 nan 8.230 nan 0.000 0.497 114 L N 0.227 121.427 121.223 -0.039 0.000 2.013 114 L HA -0.281 4.058 4.340 -0.002 0.000 0.212 114 L C 2.819 179.669 176.870 -0.033 0.000 1.073 114 L CA 1.697 56.507 54.840 -0.051 0.000 0.753 114 L CB -0.442 41.591 42.059 -0.044 0.000 0.890 114 L HN 0.329 nan 8.230 nan 0.000 0.432 115 R N 0.039 120.533 120.500 -0.009 0.000 2.073 115 R HA -0.200 4.138 4.340 -0.002 0.000 0.234 115 R C 2.507 178.846 176.300 0.064 0.000 1.134 115 R CA 1.519 57.631 56.100 0.020 0.000 0.952 115 R CB -0.174 30.132 30.300 0.010 0.000 0.850 115 R HN 0.210 nan 8.270 nan 0.000 0.433 116 R N 0.496 121.035 120.500 0.065 0.000 2.096 116 R HA -0.216 4.123 4.340 -0.002 0.000 0.240 116 R C 2.184 178.648 176.300 0.273 0.000 1.139 116 R CA 2.233 58.421 56.100 0.145 0.000 0.952 116 R CB -0.126 30.246 30.300 0.120 0.000 0.854 116 R HN 0.411 nan 8.270 nan 0.000 0.436 117 Q N -0.383 119.497 119.800 0.132 0.000 2.079 117 Q HA -0.133 4.206 4.340 -0.002 0.000 0.200 117 Q C 2.155 178.336 176.000 0.301 0.000 0.974 117 Q CA 1.547 57.403 55.803 0.088 0.000 0.840 117 Q CB -0.031 28.650 28.738 -0.095 0.000 0.898 117 Q HN 0.335 nan 8.270 nan 0.000 0.430 118 R N 0.184 120.809 120.500 0.207 0.000 2.285 118 R HA 0.001 4.340 4.340 -0.002 0.000 0.213 118 R C 1.880 178.379 176.300 0.332 0.000 1.068 118 R CA 0.758 57.072 56.100 0.358 0.000 1.004 118 R CB -0.087 30.309 30.300 0.160 0.000 0.873 118 R HN 0.161 nan 8.270 nan 0.000 0.467 119 A N -0.096 122.888 122.820 0.273 0.000 2.167 119 A HA -0.030 4.289 4.320 -0.002 0.000 0.214 119 A C 1.265 178.908 177.584 0.099 0.000 1.151 119 A CA 0.601 52.723 52.037 0.142 0.000 0.735 119 A CB -0.240 18.799 19.000 0.065 0.000 0.802 119 A HN 0.179 nan 8.150 nan 0.000 0.467 120 F N -0.121 119.845 119.950 0.028 0.000 2.661 120 F HA 0.143 4.669 4.527 -0.000 0.000 0.298 120 F C 1.390 177.133 175.800 -0.094 0.000 1.137 120 F CA 0.307 58.281 58.000 -0.044 0.000 1.454 120 F CB -0.027 38.957 39.000 -0.027 0.000 1.103 120 F HN 0.062 nan 8.300 nan 0.000 0.577 121 R N 2.020 122.579 120.500 0.098 0.000 2.387 121 R HA 0.132 4.470 4.340 -0.002 0.000 0.321 121 R C -0.670 175.581 176.300 -0.080 0.000 1.174 121 R CA 0.456 56.508 56.100 -0.080 0.000 1.002 121 R CB -0.386 29.859 30.300 -0.092 0.000 1.028 121 R HN 0.271 nan 8.270 nan 0.000 0.482 122 E N 2.832 122.976 120.200 -0.095 0.000 2.383 122 E HA 0.240 4.588 4.350 -0.002 0.000 0.275 122 E C -0.703 175.855 176.600 -0.070 0.000 0.918 122 E CA -0.946 55.404 56.400 -0.083 0.000 0.764 122 E CB 1.883 31.508 29.700 -0.124 0.000 1.252 122 E HN 0.359 nan 8.360 nan 0.000 0.449 123 L N 3.187 124.358 121.223 -0.087 0.000 2.483 123 L HA 0.076 4.415 4.340 -0.002 0.000 0.276 123 L C -1.124 175.694 176.870 -0.088 0.000 1.213 123 L CA -0.713 54.045 54.840 -0.137 0.000 0.843 123 L CB 0.145 42.150 42.059 -0.089 0.000 1.107 123 L HN 0.526 nan 8.230 nan 0.000 0.487 124 P HA 0.086 nan 4.420 nan 0.000 0.227 124 P C 0.381 177.150 177.300 -0.885 0.000 1.161 124 P CA 0.626 63.504 63.100 -0.371 0.000 0.788 124 P CB 0.713 32.293 31.700 -0.200 0.000 0.822 125 G N -0.483 107.584 108.800 -1.221 0.000 2.495 125 G HA2 0.510 4.469 3.960 -0.002 0.000 0.294 125 G HA3 0.510 4.469 3.960 -0.002 0.000 0.294 125 G C -2.671 171.744 174.900 -0.808 0.000 1.397 125 G CA -0.472 43.471 45.100 -1.928 0.000 0.790 125 G HN 0.200 nan 8.290 nan 0.000 0.486 126 L N 0.382 121.347 121.223 -0.430 0.000 2.562 126 L HA 0.621 4.960 4.340 -0.002 0.000 0.266 126 L C -1.280 175.702 176.870 0.188 0.000 0.949 126 L CA -0.742 54.108 54.840 0.018 0.000 0.879 126 L CB 1.670 43.660 42.059 -0.115 0.000 1.278 126 L HN 0.473 nan 8.230 nan 0.000 0.404 127 I N 4.414 125.142 120.570 0.264 0.000 2.352 127 I HA 0.576 4.744 4.170 -0.002 0.000 0.290 127 I C 0.521 176.688 176.117 0.082 0.000 1.036 127 I CA -0.338 61.070 61.300 0.180 0.000 1.336 127 I CB 0.859 38.945 38.000 0.144 0.000 1.407 127 I HN 0.796 nan 8.210 nan 0.000 0.497 128 A N 5.385 128.247 122.820 0.070 0.000 2.291 128 A HA 0.468 4.786 4.320 -0.002 0.000 0.311 128 A C -0.482 177.142 177.584 0.066 0.000 1.224 128 A CA -0.602 51.477 52.037 0.069 0.000 0.821 128 A CB 0.650 19.758 19.000 0.179 0.000 1.172 128 A HN 0.664 nan 8.150 nan 0.000 0.494 129 D N 2.205 122.614 120.400 0.016 0.000 2.232 129 D HA 0.663 5.302 4.640 -0.002 0.000 0.242 129 D C 0.506 176.809 176.300 0.005 0.000 1.093 129 D CA 0.892 54.894 54.000 0.003 0.000 0.845 129 D CB 1.217 42.007 40.800 -0.018 0.000 1.124 129 D HN 0.781 nan 8.370 nan 0.000 0.467 130 G N 3.212 112.019 108.800 0.012 0.000 2.474 130 G HA2 0.102 4.061 3.960 -0.002 0.000 0.234 130 G HA3 0.102 4.061 3.960 -0.002 0.000 0.234 130 G C 0.107 175.008 174.900 0.002 0.000 1.204 130 G CA -0.480 44.632 45.100 0.020 0.000 0.939 130 G HN 0.286 nan 8.290 nan 0.000 0.491 131 R N 0.017 120.522 120.500 0.009 0.000 2.287 131 R HA 0.212 4.551 4.340 -0.002 0.000 0.197 131 R C 0.366 176.698 176.300 0.053 0.000 0.900 131 R CA 1.355 57.461 56.100 0.010 0.000 1.052 131 R CB 0.538 30.814 30.300 -0.040 0.000 1.117 131 R HN 0.663 nan 8.270 nan 0.000 0.568 132 D N -1.026 119.398 120.400 0.040 0.000 2.636 132 D HA 0.052 4.691 4.640 -0.002 0.000 0.270 132 D C 1.196 177.513 176.300 0.028 0.000 1.430 132 D CA -0.150 53.872 54.000 0.036 0.000 0.796 132 D CB 0.191 40.995 40.800 0.006 0.000 1.117 132 D HN -0.222 nan 8.370 nan 0.000 0.480 133 M N 1.171 120.807 119.600 0.060 0.000 2.065 133 M HA 0.026 4.505 4.480 -0.002 0.000 0.259 133 M C 2.262 178.645 176.300 0.139 0.000 1.069 133 M CA 2.076 57.437 55.300 0.102 0.000 1.110 133 M CB -1.552 31.162 32.600 0.190 0.000 1.328 133 M HN 0.288 nan 8.290 nan 0.000 0.405 134 G N -0.937 107.950 108.800 0.144 0.000 2.484 134 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.218 134 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.218 134 G C 1.573 176.527 174.900 0.091 0.000 1.130 134 G CA 1.421 46.605 45.100 0.140 0.000 0.784 134 G HN 0.584 nan 8.290 nan 0.000 0.543 135 T N -2.833 111.757 114.554 0.060 0.000 3.039 135 T HA 0.186 4.535 4.350 -0.002 0.000 0.250 135 T C 1.948 176.652 174.700 0.007 0.000 1.052 135 T CA 1.124 63.242 62.100 0.030 0.000 1.125 135 T CB 0.336 69.215 68.868 0.019 0.000 0.908 135 T HN -0.006 nan 8.240 nan 0.000 0.473 136 V N 0.363 120.268 119.914 -0.015 0.000 2.948 136 V HA 0.185 4.303 4.120 -0.002 0.000 0.234 136 V C 2.646 178.671 176.094 -0.114 0.000 1.205 136 V CA 0.275 62.547 62.300 -0.046 0.000 1.234 136 V CB -0.072 31.726 31.823 -0.043 0.000 1.020 136 V HN 0.249 nan 8.190 nan 0.000 0.491 137 V N -0.074 119.719 119.914 -0.202 0.000 2.214 137 V HA -0.179 3.939 4.120 -0.002 0.000 0.245 137 V C 0.991 176.684 176.094 -0.669 0.000 1.047 137 V CA 2.067 64.062 62.300 -0.509 0.000 0.998 137 V CB -0.531 30.888 31.823 -0.672 0.000 0.633 137 V HN 0.509 nan 8.190 nan 0.000 0.446 138 F N -0.117 119.851 119.950 0.031 0.000 2.389 138 F HA 0.412 4.937 4.527 -0.003 0.000 0.327 138 F C -1.680 174.142 175.800 0.037 0.000 1.204 138 F CA -2.645 55.374 58.000 0.033 0.000 1.209 138 F CB 0.171 39.193 39.000 0.037 0.000 1.460 138 F HN 0.104 nan 8.300 nan 0.000 0.537 139 P HA -0.219 nan 4.420 nan 0.000 0.216 139 P C 1.060 178.422 177.300 0.104 0.000 1.154 139 P CA 1.658 64.812 63.100 0.089 0.000 0.865 139 P CB 0.143 31.874 31.700 0.052 0.000 0.789 140 D N -1.155 119.314 120.400 0.115 0.000 2.324 140 D HA 0.105 4.744 4.640 -0.002 0.000 0.235 140 D C 0.319 176.680 176.300 0.102 0.000 1.095 140 D CA -0.272 53.785 54.000 0.094 0.000 0.871 140 D CB -1.057 39.790 40.800 0.078 0.000 0.906 140 D HN 0.048 nan 8.370 nan 0.000 0.522 141 A N 2.182 125.083 122.820 0.135 0.000 2.567 141 A HA 0.178 4.497 4.320 -0.002 0.000 0.240 141 A C -0.908 176.739 177.584 0.105 0.000 1.053 141 A CA -0.682 51.428 52.037 0.122 0.000 0.755 141 A CB 0.331 19.426 19.000 0.157 0.000 0.978 141 A HN 0.143 nan 8.150 nan 0.000 0.507 142 P HA 0.047 nan 4.420 nan 0.000 0.231 142 P C -0.139 177.220 177.300 0.099 0.000 1.168 142 P CA 0.753 63.901 63.100 0.080 0.000 0.779 142 P CB 0.157 31.897 31.700 0.066 0.000 0.844 143 V N 0.841 120.839 119.914 0.140 0.000 2.488 143 V HA 0.297 4.416 4.120 -0.002 0.000 0.293 143 V C -0.235 175.988 176.094 0.215 0.000 1.027 143 V CA -0.572 61.849 62.300 0.201 0.000 0.862 143 V CB 2.226 34.154 31.823 0.175 0.000 1.008 143 V HN -0.095 nan 8.190 nan 0.000 0.428 144 K N 5.713 126.258 120.400 0.241 0.000 2.426 144 K HA 0.743 5.062 4.320 -0.002 0.000 0.254 144 K C -1.305 175.362 176.600 0.112 0.000 0.936 144 K CA -0.529 55.860 56.287 0.169 0.000 0.801 144 K CB 2.735 35.321 32.500 0.144 0.000 1.139 144 K HN 0.511 nan 8.250 nan 0.000 0.424 145 I N 2.617 123.237 120.570 0.084 0.000 2.509 145 I HA 0.343 4.512 4.170 -0.002 0.000 0.293 145 I C -1.042 175.134 176.117 0.099 0.000 1.020 145 I CA -0.925 60.385 61.300 0.016 0.000 1.088 145 I CB 1.445 39.431 38.000 -0.024 0.000 1.267 145 I HN 0.508 nan 8.210 nan 0.000 0.430 146 F N 7.511 127.419 119.950 -0.071 0.000 2.307 146 F HA 0.444 4.969 4.527 -0.003 0.000 0.369 146 F C -0.681 175.088 175.800 -0.052 0.000 1.076 146 F CA -0.793 57.179 58.000 -0.047 0.000 1.149 146 F CB 0.846 39.820 39.000 -0.043 0.000 1.410 146 F HN 0.238 nan 8.300 nan 0.000 0.481 147 L N 5.675 126.729 121.223 -0.283 0.000 2.319 147 L HA 0.413 4.752 4.340 -0.002 0.000 0.280 147 L C -0.640 176.011 176.870 -0.364 0.000 1.099 147 L CA 0.653 55.355 54.840 -0.230 0.000 0.828 147 L CB 0.440 42.398 42.059 -0.170 0.000 1.150 147 L HN 0.657 nan 8.230 nan 0.000 0.442 148 D N 3.285 123.571 120.400 -0.190 0.000 2.664 148 D HA 0.887 5.526 4.640 -0.002 0.000 0.292 148 D C -1.670 174.598 176.300 -0.053 0.000 1.214 148 D CA 0.268 54.180 54.000 -0.148 0.000 0.932 148 D CB 2.150 42.934 40.800 -0.027 0.000 1.420 148 D HN 0.817 nan 8.370 nan 0.000 0.471 149 A N -0.353 122.452 122.820 -0.024 0.000 2.511 149 A HA 0.620 4.939 4.320 -0.002 0.000 0.293 149 A C -0.881 176.713 177.584 0.016 0.000 1.098 149 A CA -0.050 51.986 52.037 -0.001 0.000 0.643 149 A CB 0.404 19.399 19.000 -0.008 0.000 1.302 149 A HN 0.750 nan 8.150 nan 0.000 0.446 150 S N 0.017 115.733 115.700 0.027 0.000 2.603 150 S HA 0.405 4.873 4.470 -0.002 0.000 0.268 150 S C 1.259 175.880 174.600 0.035 0.000 1.317 150 S CA 0.474 58.695 58.200 0.035 0.000 1.012 150 S CB 1.113 64.341 63.200 0.047 0.000 0.926 150 S HN 2.075 nan 8.310 nan 0.000 0.539 151 S N 0.916 116.632 115.700 0.027 0.000 2.428 151 S HA -0.029 4.439 4.470 -0.002 0.000 0.230 151 S C 1.897 176.516 174.600 0.032 0.000 1.014 151 S CA 0.933 59.139 58.200 0.010 0.000 0.957 151 S CB -1.355 61.836 63.200 -0.015 0.000 0.784 151 S HN 1.049 nan 8.310 nan 0.000 0.499 152 E N 1.817 122.067 120.200 0.083 0.000 2.047 152 E HA -0.101 4.248 4.350 -0.002 0.000 0.191 152 E C 1.812 178.584 176.600 0.285 0.000 0.987 152 E CA 1.535 58.062 56.400 0.210 0.000 0.799 152 E CB -1.265 28.578 29.700 0.239 0.000 0.752 152 E HN 0.768 nan 8.360 nan 0.000 0.449 153 E N 0.515 120.824 120.200 0.182 0.000 2.038 153 E HA -0.164 4.184 4.350 -0.002 0.000 0.195 153 E C 2.249 178.941 176.600 0.154 0.000 1.000 153 E CA 1.797 58.295 56.400 0.163 0.000 0.803 153 E CB -0.240 29.509 29.700 0.083 0.000 0.750 153 E HN 0.496 nan 8.360 nan 0.000 0.448 154 R N -0.118 120.439 120.500 0.093 0.000 2.127 154 R HA -0.070 4.269 4.340 -0.002 0.000 0.238 154 R C 2.319 178.673 176.300 0.091 0.000 1.134 154 R CA 1.292 57.429 56.100 0.061 0.000 0.975 154 R CB -0.427 29.882 30.300 0.014 0.000 0.865 154 R HN 0.276 nan 8.270 nan 0.000 0.447 155 A N -0.237 122.661 122.820 0.129 0.000 1.897 155 A HA -0.183 4.135 4.320 -0.002 0.000 0.215 155 A C 1.898 179.680 177.584 0.330 0.000 1.181 155 A CA 1.427 53.542 52.037 0.130 0.000 0.620 155 A CB -0.674 18.284 19.000 -0.071 0.000 0.821 155 A HN 0.459 nan 8.150 nan 0.000 0.443 156 H N -0.603 118.677 119.070 0.349 0.000 2.353 156 H HA -0.086 4.469 4.556 -0.002 0.000 0.300 156 H C 2.461 177.853 175.328 0.106 0.000 1.090 156 H CA 1.356 57.540 56.048 0.226 0.000 1.327 156 H CB 0.090 29.907 29.762 0.091 0.000 1.383 156 H HN 0.420 nan 8.280 nan 0.000 0.508 157 R N -0.032 120.583 120.500 0.192 0.000 2.073 157 R HA -0.149 4.189 4.340 -0.002 0.000 0.234 157 R C 2.507 178.855 176.300 0.080 0.000 1.134 157 R CA 1.387 57.528 56.100 0.070 0.000 0.952 157 R CB -0.227 30.090 30.300 0.029 0.000 0.850 157 R HN 0.176 nan 8.270 nan 0.000 0.433 158 R N 1.452 122.004 120.500 0.087 0.000 2.091 158 R HA -0.126 4.213 4.340 -0.002 0.000 0.238 158 R C 2.159 178.503 176.300 0.074 0.000 1.136 158 R CA 1.823 57.956 56.100 0.055 0.000 0.959 158 R CB -0.504 29.817 30.300 0.036 0.000 0.856 158 R HN 0.252 nan 8.270 nan 0.000 0.437 159 M N -0.410 119.272 119.600 0.137 0.000 2.067 159 M HA -0.142 4.337 4.480 -0.002 0.000 0.260 159 M C 1.851 178.230 176.300 0.131 0.000 1.069 159 M CA 1.782 57.171 55.300 0.149 0.000 1.117 159 M CB -0.140 32.595 32.600 0.224 0.000 1.334 159 M HN 0.294 nan 8.290 nan 0.000 0.407 160 L N 0.024 121.335 121.223 0.146 0.000 2.079 160 L HA -0.258 4.080 4.340 -0.002 0.000 0.210 160 L C 2.582 179.492 176.870 0.067 0.000 1.081 160 L CA 1.525 56.425 54.840 0.099 0.000 0.752 160 L CB -0.642 41.453 42.059 0.060 0.000 0.896 160 L HN 0.471 nan 8.230 nan 0.000 0.433 161 Q N -0.417 119.415 119.800 0.053 0.000 2.119 161 Q HA -0.175 4.164 4.340 -0.002 0.000 0.201 161 Q C 2.362 178.389 176.000 0.044 0.000 0.972 161 Q CA 1.190 57.014 55.803 0.035 0.000 0.847 161 Q CB -0.063 28.683 28.738 0.013 0.000 0.903 161 Q HN 0.537 nan 8.270 nan 0.000 0.433 162 L N 0.304 121.556 121.223 0.048 0.000 2.056 162 L HA -0.214 4.125 4.340 -0.002 0.000 0.207 162 L C 2.349 179.318 176.870 0.166 0.000 1.078 162 L CA 1.194 56.074 54.840 0.067 0.000 0.749 162 L CB -0.344 41.744 42.059 0.049 0.000 0.901 162 L HN 0.275 nan 8.230 nan 0.000 0.433 163 Q N -0.383 119.494 119.800 0.128 0.000 2.167 163 Q HA -0.241 4.097 4.340 -0.002 0.000 0.202 163 Q C 2.078 178.140 176.000 0.104 0.000 0.970 163 Q CA 1.251 57.124 55.803 0.117 0.000 0.855 163 Q CB -0.076 28.716 28.738 0.089 0.000 0.911 163 Q HN 0.465 nan 8.270 nan 0.000 0.438 164 E N 0.976 121.231 120.200 0.091 0.000 2.085 164 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 164 E C 1.333 177.991 176.600 0.098 0.000 0.994 164 E CA 0.903 57.348 56.400 0.075 0.000 0.801 164 E CB 0.249 29.983 29.700 0.058 0.000 0.743 164 E HN 0.059 nan 8.360 nan 0.000 0.453 165 K N -0.635 119.858 120.400 0.155 0.000 2.487 165 K HA 0.027 4.346 4.320 -0.002 0.000 0.192 165 K C 0.807 177.540 176.600 0.221 0.000 1.027 165 K CA 0.761 57.183 56.287 0.224 0.000 1.054 165 K CB 0.594 33.295 32.500 0.335 0.000 0.824 165 K HN 0.344 nan 8.250 nan 0.000 0.510 166 G N 1.700 110.602 108.800 0.169 0.000 2.212 166 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.255 166 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.255 166 G C -0.364 174.514 174.900 -0.037 0.000 1.062 166 G CA -0.306 44.823 45.100 0.047 0.000 0.815 166 G HN 0.151 nan 8.290 nan 0.000 0.497 167 F N 1.547 121.509 119.950 0.020 0.000 2.443 167 F HA 0.630 5.156 4.527 -0.002 0.000 0.335 167 F C 1.251 177.064 175.800 0.022 0.000 1.104 167 F CA -0.337 57.675 58.000 0.020 0.000 1.013 167 F CB 1.725 40.737 39.000 0.021 0.000 1.136 167 F HN 0.317 nan 8.300 nan 0.000 0.470 168 S N 2.321 118.118 115.700 0.162 0.000 2.573 168 S HA 0.571 5.039 4.470 -0.002 0.000 0.277 168 S C -0.383 174.293 174.600 0.126 0.000 1.346 168 S CA -0.540 57.725 58.200 0.108 0.000 1.034 168 S CB 0.862 64.104 63.200 0.070 0.000 0.879 168 S HN 0.754 nan 8.310 nan 0.000 0.528 169 V N -0.841 119.130 119.914 0.095 0.000 3.160 169 V HA 0.745 4.864 4.120 -0.002 0.000 0.310 169 V C -0.766 175.374 176.094 0.077 0.000 1.181 169 V CA -1.037 61.318 62.300 0.091 0.000 1.047 169 V CB 1.893 33.778 31.823 0.102 0.000 1.068 169 V HN 1.088 nan 8.190 nan 0.000 0.441 170 N N -0.084 118.665 118.700 0.081 0.000 2.503 170 N HA 0.281 5.019 4.740 -0.002 0.000 0.287 170 N C -0.576 175.004 175.510 0.118 0.000 1.096 170 N CA -0.415 52.685 53.050 0.084 0.000 0.936 170 N CB 2.256 40.772 38.487 0.048 0.000 1.570 170 N HN 0.749 nan 8.380 nan 0.000 0.504 171 F N 3.772 123.703 119.950 -0.033 0.000 2.113 171 F HA 0.013 4.538 4.527 -0.002 0.000 0.297 171 F C 1.825 177.604 175.800 -0.036 0.000 1.103 171 F CA 1.672 59.643 58.000 -0.049 0.000 1.248 171 F CB 0.124 39.071 39.000 -0.089 0.000 0.999 171 F HN 0.598 nan 8.300 nan 0.000 0.475 172 E N 0.412 120.587 120.200 -0.041 0.000 2.048 172 E HA -0.265 4.084 4.350 -0.002 0.000 0.202 172 E C 2.344 178.843 176.600 -0.168 0.000 1.021 172 E CA 1.738 58.056 56.400 -0.137 0.000 0.825 172 E CB -0.644 29.042 29.700 -0.024 0.000 0.756 172 E HN 0.323 nan 8.360 nan 0.000 0.454 173 R N 0.546 120.992 120.500 -0.090 0.000 2.097 173 R HA -0.174 4.165 4.340 -0.002 0.000 0.236 173 R C 2.410 178.643 176.300 -0.111 0.000 1.135 173 R CA 1.741 57.796 56.100 -0.076 0.000 0.934 173 R CB -0.698 29.584 30.300 -0.031 0.000 0.846 173 R HN 0.227 nan 8.270 nan 0.000 0.431 174 L N 0.959 122.110 121.223 -0.119 0.000 2.081 174 L HA -0.243 4.096 4.340 -0.002 0.000 0.212 174 L C 2.619 179.373 176.870 -0.194 0.000 1.080 174 L CA 0.869 55.634 54.840 -0.125 0.000 0.754 174 L CB -0.499 41.511 42.059 -0.081 0.000 0.893 174 L HN 0.299 nan 8.230 nan 0.000 0.433 175 L N 0.064 121.084 121.223 -0.339 0.000 2.017 175 L HA -0.140 4.198 4.340 -0.002 0.000 0.208 175 L C 2.561 179.313 176.870 -0.197 0.000 1.073 175 L CA 2.110 56.739 54.840 -0.353 0.000 0.745 175 L CB -0.813 40.917 42.059 -0.548 0.000 0.894 175 L HN 0.152 nan 8.230 nan 0.000 0.432 176 A N -1.348 121.374 122.820 -0.164 0.000 2.067 176 A HA -0.187 4.132 4.320 -0.002 0.000 0.219 176 A C 2.234 179.768 177.584 -0.084 0.000 1.158 176 A CA 1.452 53.425 52.037 -0.106 0.000 0.661 176 A CB -0.534 18.415 19.000 -0.085 0.000 0.801 176 A HN 0.596 nan 8.150 nan 0.000 0.452 177 E N 0.103 120.251 120.200 -0.088 0.000 2.028 177 E HA -0.146 4.203 4.350 -0.002 0.000 0.191 177 E C 1.955 178.516 176.600 -0.065 0.000 0.988 177 E CA 1.509 57.868 56.400 -0.067 0.000 0.799 177 E CB -0.241 29.421 29.700 -0.062 0.000 0.755 177 E HN 0.809 nan 8.360 nan 0.000 0.447 178 I N -1.316 119.209 120.570 -0.074 0.000 2.353 178 I HA -0.099 4.070 4.170 -0.002 0.000 0.248 178 I C 2.363 178.443 176.117 -0.061 0.000 1.119 178 I CA 1.027 62.289 61.300 -0.065 0.000 1.417 178 I CB -0.248 37.714 38.000 -0.064 0.000 1.078 178 I HN -0.079 nan 8.210 nan 0.000 0.421 179 K N 1.555 121.914 120.400 -0.069 0.000 2.044 179 K HA -0.287 4.032 4.320 -0.002 0.000 0.210 179 K C 2.274 178.843 176.600 -0.051 0.000 1.049 179 K CA 2.263 58.515 56.287 -0.058 0.000 0.927 179 K CB -0.231 32.229 32.500 -0.066 0.000 0.713 179 K HN 0.609 nan 8.250 nan 0.000 0.443 180 E N 0.108 120.276 120.200 -0.053 0.000 2.051 180 E HA -0.247 4.101 4.350 -0.002 0.000 0.192 180 E C 2.016 178.584 176.600 -0.052 0.000 0.991 180 E CA 0.879 57.250 56.400 -0.049 0.000 0.799 180 E CB 0.016 29.688 29.700 -0.047 0.000 0.748 180 E HN 0.181 nan 8.360 nan 0.000 0.449 181 R N 0.845 121.312 120.500 -0.054 0.000 2.094 181 R HA -0.165 4.174 4.340 -0.002 0.000 0.239 181 R C 1.997 178.260 176.300 -0.061 0.000 1.137 181 R CA 1.898 57.962 56.100 -0.059 0.000 0.943 181 R CB -0.750 29.515 30.300 -0.057 0.000 0.850 181 R HN 0.447 nan 8.270 nan 0.000 0.433 182 D N 0.567 120.936 120.400 -0.052 0.000 2.097 182 D HA -0.133 4.506 4.640 -0.002 0.000 0.195 182 D C 1.554 177.831 176.300 -0.039 0.000 0.989 182 D CA 1.164 55.139 54.000 -0.042 0.000 0.827 182 D CB -0.481 40.301 40.800 -0.029 0.000 0.966 182 D HN 0.163 nan 8.370 nan 0.000 0.456 183 D N 0.411 120.787 120.400 -0.039 0.000 2.149 183 D HA -0.167 4.471 4.640 -0.002 0.000 0.194 183 D C 2.057 178.328 176.300 -0.049 0.000 1.001 183 D CA 0.931 54.909 54.000 -0.038 0.000 0.849 183 D CB -0.133 40.645 40.800 -0.037 0.000 0.939 183 D HN 0.101 nan 8.370 nan 0.000 0.449 184 R N 0.342 120.806 120.500 -0.061 0.000 2.073 184 R HA -0.117 4.221 4.340 -0.002 0.000 0.234 184 R C 1.194 177.440 176.300 -0.089 0.000 1.134 184 R CA 1.612 57.665 56.100 -0.079 0.000 0.952 184 R CB 0.048 30.294 30.300 -0.090 0.000 0.850 184 R HN 0.133 nan 8.270 nan 0.000 0.433 185 D N -0.472 119.877 120.400 -0.086 0.000 2.269 185 D HA -0.093 4.545 4.640 -0.002 0.000 0.208 185 D C 1.744 178.008 176.300 -0.061 0.000 0.963 185 D CA 0.820 54.765 54.000 -0.092 0.000 0.864 185 D CB 0.008 40.751 40.800 -0.094 0.000 0.936 185 D HN 0.293 nan 8.370 nan 0.000 0.505 186 R N 0.202 120.677 120.500 -0.043 0.000 2.090 186 R HA 0.085 4.424 4.340 -0.002 0.000 0.219 186 R C 1.536 177.816 176.300 -0.033 0.000 1.100 186 R CA 0.324 56.410 56.100 -0.023 0.000 0.991 186 R CB 0.132 30.426 30.300 -0.010 0.000 0.893 186 R HN 0.056 nan 8.270 nan 0.000 0.443 187 N N 1.071 119.746 118.700 -0.042 0.000 2.409 187 N HA -0.079 4.660 4.740 -0.002 0.000 0.179 187 N C 0.477 175.957 175.510 -0.051 0.000 1.032 187 N CA 0.251 53.275 53.050 -0.043 0.000 0.898 187 N CB -0.127 38.333 38.487 -0.044 0.000 0.971 187 N HN 0.058 nan 8.380 nan 0.000 0.441 188 R N 1.308 121.769 120.500 -0.065 0.000 2.486 188 R HA -0.056 4.283 4.340 -0.002 0.000 0.304 188 R C 1.138 177.406 176.300 -0.054 0.000 0.913 188 R CA 0.122 56.177 56.100 -0.076 0.000 1.124 188 R CB 0.323 30.566 30.300 -0.094 0.000 0.891 188 R HN 0.106 nan 8.270 nan 0.000 0.410 189 A N 4.602 127.393 122.820 -0.048 0.000 2.019 189 A HA -0.031 4.287 4.320 -0.002 0.000 0.219 189 A C 0.598 178.166 177.584 -0.026 0.000 1.164 189 A CA 0.945 52.963 52.037 -0.031 0.000 0.644 189 A CB 0.349 19.335 19.000 -0.023 0.000 0.805 189 A HN 0.412 nan 8.150 nan 0.000 0.449 190 V N -1.076 118.820 119.914 -0.029 0.000 2.555 190 V HA 0.584 4.702 4.120 -0.002 0.000 0.302 190 V C 0.627 176.705 176.094 -0.026 0.000 1.038 190 V CA -0.268 62.020 62.300 -0.019 0.000 0.887 190 V CB 0.956 32.776 31.823 -0.006 0.000 0.991 190 V HN 1.187 nan 8.190 nan 0.000 0.434 191 A N 5.596 128.405 122.820 -0.020 0.000 2.312 191 A HA -0.099 4.220 4.320 -0.002 0.000 0.286 191 A C -1.904 175.661 177.584 -0.033 0.000 1.425 191 A CA 0.543 52.567 52.037 -0.021 0.000 0.748 191 A CB -1.556 17.436 19.000 -0.014 0.000 1.126 191 A HN 0.575 nan 8.150 nan 0.000 0.368 192 P HA 0.508 nan 4.420 nan 0.000 0.280 192 P C 0.103 177.396 177.300 -0.011 0.000 1.272 192 P CA -0.816 62.263 63.100 -0.034 0.000 0.819 192 P CB 0.804 32.484 31.700 -0.034 0.000 1.122 193 L N 1.525 122.748 121.223 0.001 0.000 2.455 193 L HA 0.417 4.755 4.340 -0.002 0.000 0.272 193 L C -0.343 176.567 176.870 0.067 0.000 1.174 193 L CA 0.199 55.076 54.840 0.062 0.000 0.869 193 L CB -0.098 42.004 42.059 0.070 0.000 1.130 193 L HN 0.253 nan 8.230 nan 0.000 0.474 194 V N 6.716 126.682 119.914 0.087 0.000 2.872 194 V HA 0.367 4.486 4.120 -0.002 0.000 0.257 194 V C -2.617 173.367 176.094 -0.183 0.000 1.698 194 V CA -0.984 61.270 62.300 -0.077 0.000 0.913 194 V CB 2.306 34.084 31.823 -0.075 0.000 1.269 194 V HN 0.869 nan 8.190 nan 0.000 0.463 195 P HA 0.394 nan 4.420 nan 0.000 0.271 195 P C -0.181 176.978 177.300 -0.234 0.000 1.216 195 P CA 0.146 62.883 63.100 -0.604 0.000 0.771 195 P CB 1.362 32.334 31.700 -1.213 0.000 0.864 196 A N 3.367 126.138 122.820 -0.081 0.000 2.483 196 A HA 0.338 4.656 4.320 -0.002 0.000 0.238 196 A C 1.775 179.329 177.584 -0.050 0.000 1.070 196 A CA 0.330 52.347 52.037 -0.033 0.000 0.770 196 A CB -0.293 18.724 19.000 0.028 0.000 1.008 196 A HN 0.623 nan 8.150 nan 0.000 0.497 197 A N 1.359 124.158 122.820 -0.034 0.000 1.948 197 A HA -0.177 4.141 4.320 -0.002 0.000 0.220 197 A C 1.370 178.948 177.584 -0.009 0.000 1.177 197 A CA 2.057 54.075 52.037 -0.031 0.000 0.636 197 A CB -0.549 18.441 19.000 -0.017 0.000 0.815 197 A HN 0.896 nan 8.150 nan 0.000 0.449 198 D N -0.296 120.115 120.400 0.019 0.000 2.325 198 D HA 0.382 5.021 4.640 -0.002 0.000 0.225 198 D C 0.481 176.823 176.300 0.069 0.000 1.096 198 D CA 0.472 54.503 54.000 0.052 0.000 0.844 198 D CB -0.556 40.285 40.800 0.069 0.000 0.925 198 D HN 0.381 nan 8.370 nan 0.000 0.513 199 A N 1.057 123.895 122.820 0.030 0.000 2.363 199 A HA 0.405 4.724 4.320 -0.002 0.000 0.270 199 A C 0.100 177.666 177.584 -0.029 0.000 1.121 199 A CA -0.710 51.344 52.037 0.029 0.000 0.800 199 A CB 0.528 19.552 19.000 0.041 0.000 1.052 199 A HN 0.391 nan 8.150 nan 0.000 0.493 200 L N 4.316 125.461 121.223 -0.130 0.000 2.319 200 L HA 0.370 4.709 4.340 -0.002 0.000 0.280 200 L C -0.698 176.106 176.870 -0.110 0.000 1.099 200 L CA -0.115 54.568 54.840 -0.263 0.000 0.828 200 L CB 0.872 42.440 42.059 -0.819 0.000 1.150 200 L HN 0.444 nan 8.230 nan 0.000 0.442 201 V N 6.659 126.544 119.914 -0.047 0.000 2.408 201 V HA 0.168 4.287 4.120 -0.002 0.000 0.267 201 V C 0.204 176.302 176.094 0.007 0.000 1.047 201 V CA -0.569 61.764 62.300 0.055 0.000 0.937 201 V CB 1.274 33.127 31.823 0.049 0.000 0.999 201 V HN 0.485 nan 8.190 nan 0.000 0.472 202 L N 5.323 126.558 121.223 0.020 0.000 2.276 202 L HA 0.512 4.850 4.340 -0.002 0.000 0.286 202 L C -0.166 176.704 176.870 -0.000 0.000 1.024 202 L CA 0.133 54.962 54.840 -0.020 0.000 0.826 202 L CB 1.128 43.157 42.059 -0.051 0.000 1.211 202 L HN 0.659 nan 8.230 nan 0.000 0.422 203 D N 1.755 122.157 120.400 0.003 0.000 2.381 203 D HA 0.166 4.805 4.640 -0.002 0.000 0.235 203 D C 0.438 176.733 176.300 -0.009 0.000 1.068 203 D CA -0.028 53.975 54.000 0.005 0.000 0.832 203 D CB 1.608 42.420 40.800 0.020 0.000 1.101 203 D HN 0.561 nan 8.370 nan 0.000 0.515 204 S N 1.734 117.424 115.700 -0.018 0.000 2.597 204 S HA -0.015 4.454 4.470 -0.002 0.000 0.224 204 S C 1.518 176.111 174.600 -0.013 0.000 0.955 204 S CA -0.179 58.009 58.200 -0.020 0.000 0.933 204 S CB 0.212 63.394 63.200 -0.030 0.000 0.788 204 S HN 0.421 nan 8.310 nan 0.000 0.488 205 T N 3.231 117.783 114.554 -0.004 0.000 2.649 205 T HA -0.182 4.167 4.350 -0.002 0.000 0.268 205 T C 1.910 176.609 174.700 -0.002 0.000 1.036 205 T CA 2.516 64.618 62.100 0.003 0.000 1.157 205 T CB -0.850 68.026 68.868 0.013 0.000 0.861 205 T HN 0.860 nan 8.240 nan 0.000 0.445 206 T N -1.368 113.184 114.554 -0.005 0.000 3.054 206 T HA 0.436 4.784 4.350 -0.002 0.000 0.255 206 T C 0.439 175.130 174.700 -0.013 0.000 1.035 206 T CA -0.308 61.787 62.100 -0.009 0.000 0.941 206 T CB -0.162 68.703 68.868 -0.005 0.000 1.026 206 T HN 0.184 nan 8.240 nan 0.000 0.533 207 L N 3.051 124.265 121.223 -0.014 0.000 2.334 207 L HA 0.535 4.874 4.340 -0.002 0.000 0.277 207 L C 0.959 177.817 176.870 -0.020 0.000 1.075 207 L CA -0.968 53.862 54.840 -0.016 0.000 0.804 207 L CB 1.436 43.485 42.059 -0.016 0.000 1.174 207 L HN 0.310 nan 8.230 nan 0.000 0.438 208 S N 1.968 117.656 115.700 -0.020 0.000 2.641 208 S HA 0.276 4.745 4.470 -0.002 0.000 0.261 208 S C 1.162 175.749 174.600 -0.022 0.000 1.257 208 S CA -0.590 57.596 58.200 -0.022 0.000 0.983 208 S CB 0.846 64.034 63.200 -0.020 0.000 0.990 208 S HN 0.525 nan 8.310 nan 0.000 0.572 209 I N 0.277 120.834 120.570 -0.022 0.000 2.252 209 I HA -0.119 4.050 4.170 -0.002 0.000 0.245 209 I C 2.810 178.914 176.117 -0.020 0.000 1.102 209 I CA 1.717 63.004 61.300 -0.022 0.000 1.385 209 I CB -0.462 37.526 38.000 -0.020 0.000 1.064 209 I HN 0.737 nan 8.210 nan 0.000 0.414 210 E N 0.918 121.107 120.200 -0.018 0.000 2.150 210 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 210 E C 2.134 178.724 176.600 -0.017 0.000 0.985 210 E CA 1.307 57.697 56.400 -0.017 0.000 0.814 210 E CB -0.012 29.679 29.700 -0.015 0.000 0.752 210 E HN 0.440 nan 8.360 nan 0.000 0.466 211 Q N -0.615 119.175 119.800 -0.016 0.000 2.079 211 Q HA -0.098 4.240 4.340 -0.002 0.000 0.200 211 Q C 2.235 178.226 176.000 -0.016 0.000 0.974 211 Q CA 1.468 57.263 55.803 -0.014 0.000 0.840 211 Q CB 0.024 28.753 28.738 -0.014 0.000 0.898 211 Q HN 0.200 nan 8.270 nan 0.000 0.430 212 V N 1.296 121.198 119.914 -0.020 0.000 2.255 212 V HA -0.292 3.827 4.120 -0.002 0.000 0.247 212 V C 2.188 178.268 176.094 -0.023 0.000 1.051 212 V CA 1.761 64.047 62.300 -0.024 0.000 1.018 212 V CB -0.490 31.315 31.823 -0.029 0.000 0.641 212 V HN 0.342 nan 8.190 nan 0.000 0.445 213 I N -0.126 120.430 120.570 -0.023 0.000 2.163 213 I HA -0.303 3.866 4.170 -0.002 0.000 0.243 213 I C 2.633 178.738 176.117 -0.021 0.000 1.085 213 I CA 2.126 63.411 61.300 -0.025 0.000 1.347 213 I CB -0.468 37.516 38.000 -0.026 0.000 1.044 213 I HN 0.456 nan 8.210 nan 0.000 0.408 214 E N 1.608 121.798 120.200 -0.017 0.000 2.049 214 E HA -0.297 4.052 4.350 -0.002 0.000 0.198 214 E C 2.148 178.747 176.600 -0.001 0.000 1.007 214 E CA 1.758 58.151 56.400 -0.012 0.000 0.809 214 E CB 0.044 29.738 29.700 -0.010 0.000 0.749 214 E HN 0.455 nan 8.360 nan 0.000 0.450 215 K N -0.031 120.370 120.400 0.002 0.000 2.057 215 K HA -0.070 4.249 4.320 -0.002 0.000 0.206 215 K C 2.276 178.898 176.600 0.037 0.000 1.050 215 K CA 0.920 57.217 56.287 0.017 0.000 0.935 215 K CB -0.172 32.329 32.500 0.001 0.000 0.715 215 K HN 0.146 nan 8.250 nan 0.000 0.439 216 A N 1.836 124.664 122.820 0.013 0.000 1.883 216 A HA -0.156 4.162 4.320 -0.002 0.000 0.217 216 A C 2.190 179.803 177.584 0.050 0.000 1.186 216 A CA 1.377 53.430 52.037 0.026 0.000 0.624 216 A CB -0.757 18.239 19.000 -0.007 0.000 0.822 216 A HN 0.159 nan 8.150 nan 0.000 0.444 217 L N -1.016 120.209 121.223 0.003 0.000 2.093 217 L HA -0.228 4.110 4.340 -0.002 0.000 0.208 217 L C 2.914 179.780 176.870 -0.006 0.000 1.085 217 L CA 1.690 56.514 54.840 -0.027 0.000 0.755 217 L CB -0.487 41.541 42.059 -0.052 0.000 0.904 217 L HN 0.604 nan 8.230 nan 0.000 0.435 218 Q N -0.474 119.339 119.800 0.022 0.000 2.030 218 Q HA -0.297 4.042 4.340 -0.002 0.000 0.204 218 Q C 2.285 178.316 176.000 0.051 0.000 0.986 218 Q CA 2.225 58.045 55.803 0.027 0.000 0.843 218 Q CB -0.314 28.448 28.738 0.040 0.000 0.904 218 Q HN 0.489 nan 8.270 nan 0.000 0.420 219 Y N 0.309 120.593 120.300 -0.027 0.000 2.128 219 Y HA -0.268 4.281 4.550 -0.002 0.000 0.284 219 Y C 2.075 177.961 175.900 -0.023 0.000 1.154 219 Y CA 1.861 59.950 58.100 -0.018 0.000 1.149 219 Y CB -0.512 37.943 38.460 -0.008 0.000 0.976 219 Y HN 0.255 nan 8.280 nan 0.000 0.505 220 A N 0.841 123.696 122.820 0.058 0.000 1.841 220 A HA -0.258 4.060 4.320 -0.002 0.000 0.216 220 A C 2.258 179.766 177.584 -0.127 0.000 1.199 220 A CA 2.230 54.238 52.037 -0.049 0.000 0.621 220 A CB -0.880 18.093 19.000 -0.045 0.000 0.835 220 A HN 0.559 nan 8.150 nan 0.000 0.445 221 R N -0.900 119.536 120.500 -0.107 0.000 2.139 221 R HA -0.229 4.110 4.340 -0.002 0.000 0.243 221 R C 2.501 178.743 176.300 -0.097 0.000 1.145 221 R CA 1.788 57.829 56.100 -0.100 0.000 0.976 221 R CB -0.311 29.940 30.300 -0.082 0.000 0.866 221 R HN 0.775 nan 8.270 nan 0.000 0.449 222 Q N 1.377 121.104 119.800 -0.123 0.000 1.993 222 Q HA -0.216 4.123 4.340 -0.002 0.000 0.202 222 Q C 1.891 177.799 176.000 -0.154 0.000 0.984 222 Q CA 1.924 57.648 55.803 -0.131 0.000 0.837 222 Q CB -0.075 28.569 28.738 -0.157 0.000 0.902 222 Q HN -0.006 nan 8.270 nan 0.000 0.423 223 K N -0.510 119.744 120.400 -0.243 0.000 2.211 223 K HA 0.031 4.349 4.320 -0.002 0.000 0.203 223 K C 1.513 178.055 176.600 -0.096 0.000 1.050 223 K CA 1.061 57.225 56.287 -0.204 0.000 0.945 223 K CB -0.016 32.292 32.500 -0.319 0.000 0.732 223 K HN 0.362 nan 8.250 nan 0.000 0.451 224 L N -0.061 121.119 121.223 -0.072 0.000 2.607 224 L HA 0.305 4.644 4.340 -0.002 0.000 0.228 224 L C 0.511 177.378 176.870 -0.005 0.000 1.123 224 L CA -0.037 54.800 54.840 -0.006 0.000 0.890 224 L CB -0.380 41.699 42.059 0.033 0.000 1.103 224 L HN 0.256 nan 8.230 nan 0.000 0.468 225 A N 0.000 122.801 122.820 -0.032 0.000 2.254 225 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 225 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 225 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 225 A HN 0.000 nan 8.150 nan 0.000 0.486