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 1bto_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.024 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 2 T N 1.070 115.603 114.554 -0.034 0.000 3.060 2 T HA 0.676 5.025 4.350 -0.001 0.000 0.249 2 T C 0.781 175.445 174.700 -0.061 0.000 1.079 2 T CA 0.590 62.651 62.100 -0.066 0.000 1.013 2 T CB 0.191 68.988 68.868 -0.119 0.000 0.975 2 T HN 0.839 nan 8.240 nan 0.000 0.518 3 A N 1.039 123.836 122.820 -0.038 0.000 2.540 3 A HA 0.496 4.816 4.320 -0.001 0.000 0.239 3 A C 1.780 179.342 177.584 -0.037 0.000 1.061 3 A CA 0.360 52.377 52.037 -0.034 0.000 0.758 3 A CB -1.081 17.905 19.000 -0.022 0.000 0.991 3 A HN 1.414 nan 8.150 nan 0.000 0.502 4 G N 1.600 110.376 108.800 -0.040 0.000 2.184 4 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.264 4 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.264 4 G C 0.224 175.099 174.900 -0.041 0.000 0.975 4 G CA 1.020 46.098 45.100 -0.038 0.000 0.642 4 G HN 0.892 nan 8.290 nan 0.000 0.536 5 K N -0.244 120.125 120.400 -0.051 0.000 2.340 5 K HA 0.641 4.961 4.320 -0.001 0.000 0.244 5 K C 0.289 176.849 176.600 -0.068 0.000 0.973 5 K CA -1.045 55.210 56.287 -0.053 0.000 0.828 5 K CB 2.737 35.206 32.500 -0.052 0.000 1.226 5 K HN 0.010 nan 8.250 nan 0.000 0.437 6 V N 2.866 122.747 119.914 -0.056 0.000 2.673 6 V HA 0.025 4.145 4.120 -0.001 0.000 0.303 6 V C 0.328 176.371 176.094 -0.085 0.000 1.046 6 V CA 0.381 62.645 62.300 -0.059 0.000 1.126 6 V CB 0.009 31.813 31.823 -0.032 0.000 0.934 6 V HN 0.535 nan 8.190 nan 0.000 0.487 7 I N 5.150 125.651 120.570 -0.115 0.000 2.404 7 I HA 0.403 4.572 4.170 -0.001 0.000 0.293 7 I C 0.093 176.161 176.117 -0.081 0.000 0.992 7 I CA -0.604 60.590 61.300 -0.176 0.000 1.149 7 I CB 1.572 39.322 38.000 -0.416 0.000 1.315 7 I HN 0.531 nan 8.210 nan 0.000 0.446 8 K N 5.949 126.321 120.400 -0.047 0.000 2.240 8 K HA 0.596 4.916 4.320 -0.001 0.000 0.271 8 K C -0.864 175.768 176.600 0.053 0.000 1.018 8 K CA -0.473 55.827 56.287 0.022 0.000 0.874 8 K CB 1.355 33.872 32.500 0.029 0.000 1.098 8 K HN 0.774 nan 8.250 nan 0.000 0.458 9 C N -0.044 119.326 119.300 0.117 0.000 3.332 9 C HA 0.496 4.956 4.460 -0.001 0.000 0.329 9 C C -1.146 173.966 174.990 0.203 0.000 1.434 9 C CA -1.373 57.755 59.018 0.184 0.000 1.314 9 C CB 1.011 28.929 27.740 0.297 0.000 1.664 9 C HN 0.708 nan 8.230 nan 0.000 0.457 10 K N 1.103 121.650 120.400 0.245 0.000 2.174 10 K HA 0.705 5.025 4.320 -0.001 0.000 0.275 10 K C -0.101 176.717 176.600 0.363 0.000 1.015 10 K CA 0.256 56.713 56.287 0.284 0.000 0.933 10 K CB 1.576 34.271 32.500 0.325 0.000 1.025 10 K HN 1.055 nan 8.250 nan 0.000 0.463 11 A N 0.992 124.008 122.820 0.326 0.000 2.594 11 A HA 0.692 5.011 4.320 -0.001 0.000 0.291 11 A C -1.545 176.213 177.584 0.290 0.000 1.105 11 A CA -0.830 51.420 52.037 0.355 0.000 0.694 11 A CB 1.732 20.801 19.000 0.115 0.000 1.291 11 A HN 0.660 nan 8.150 nan 0.000 0.410 12 A N 0.966 123.982 122.820 0.328 0.000 2.366 12 A HA 0.584 4.903 4.320 -0.001 0.000 0.322 12 A C -0.451 177.205 177.584 0.121 0.000 1.397 12 A CA -0.304 51.800 52.037 0.112 0.000 0.984 12 A CB -0.282 18.651 19.000 -0.112 0.000 1.149 12 A HN 1.116 nan 8.150 nan 0.000 0.540 13 V N 3.566 123.489 119.914 0.015 0.000 2.465 13 V HA 0.278 4.398 4.120 -0.001 0.000 0.279 13 V C -0.137 175.825 176.094 -0.220 0.000 1.045 13 V CA -0.429 61.730 62.300 -0.234 0.000 0.938 13 V CB 1.313 32.786 31.823 -0.582 0.000 0.986 13 V HN 0.759 nan 8.190 nan 0.000 0.467 14 L N 4.804 125.880 121.223 -0.245 0.000 2.264 14 L HA 0.425 4.765 4.340 -0.001 0.000 0.287 14 L C 0.005 176.708 176.870 -0.279 0.000 1.039 14 L CA 0.288 54.977 54.840 -0.251 0.000 0.829 14 L CB 0.807 42.714 42.059 -0.253 0.000 1.211 14 L HN 0.729 nan 8.230 nan 0.000 0.427 15 W N 2.970 124.227 121.300 -0.071 0.000 2.640 15 W HA 0.137 4.796 4.660 -0.001 0.000 0.268 15 W C 0.621 177.110 176.519 -0.051 0.000 1.263 15 W CA 0.243 57.563 57.345 -0.041 0.000 1.344 15 W CB 0.424 29.862 29.460 -0.037 0.000 1.093 15 W HN 0.579 nan 8.180 nan 0.000 0.603 16 E N -0.529 119.743 120.200 0.120 0.000 2.407 16 E HA 0.154 4.503 4.350 -0.001 0.000 0.279 16 E C -1.071 175.500 176.600 -0.049 0.000 1.012 16 E CA -0.888 55.536 56.400 0.040 0.000 0.800 16 E CB 1.230 30.966 29.700 0.060 0.000 1.276 16 E HN -0.077 nan 8.360 nan 0.000 0.452 17 E N 1.027 121.197 120.200 -0.051 0.000 2.418 17 E HA -0.027 4.323 4.350 -0.001 0.000 0.261 17 E C -0.539 176.008 176.600 -0.089 0.000 1.070 17 E CA 0.332 56.683 56.400 -0.082 0.000 0.931 17 E CB 0.373 30.042 29.700 -0.051 0.000 0.954 17 E HN 0.602 nan 8.360 nan 0.000 0.439 18 K N 0.626 120.959 120.400 -0.111 0.000 3.088 18 K HA -0.169 4.150 4.320 -0.001 0.000 0.273 18 K C -0.795 175.738 176.600 -0.113 0.000 1.111 18 K CA 0.816 57.045 56.287 -0.097 0.000 0.803 18 K CB -0.600 31.868 32.500 -0.054 0.000 1.226 18 K HN 0.361 nan 8.250 nan 0.000 0.485 19 K N -0.212 120.087 120.400 -0.168 0.000 2.395 19 K HA 0.460 4.779 4.320 -0.001 0.000 0.247 19 K C -2.620 173.818 176.600 -0.270 0.000 0.973 19 K CA -2.324 53.870 56.287 -0.156 0.000 0.828 19 K CB 1.202 33.643 32.500 -0.098 0.000 1.272 19 K HN -0.258 nan 8.250 nan 0.000 0.439 20 P HA 0.078 nan 4.420 nan 0.000 0.268 20 P C -0.401 176.746 177.300 -0.255 0.000 1.208 20 P CA 0.022 63.003 63.100 -0.199 0.000 0.777 20 P CB 0.202 31.858 31.700 -0.072 0.000 0.875 21 F N -0.178 119.657 119.950 -0.191 0.000 2.450 21 F HA 0.213 4.740 4.527 -0.001 0.000 0.339 21 F C 1.453 177.200 175.800 -0.089 0.000 1.146 21 F CA 0.441 58.337 58.000 -0.174 0.000 1.267 21 F CB 0.369 39.210 39.000 -0.266 0.000 1.178 21 F HN 0.105 nan 8.300 nan 0.000 0.585 22 S N 4.091 119.889 115.700 0.164 0.000 2.498 22 S HA 0.450 4.920 4.470 -0.001 0.000 0.324 22 S C -0.604 174.063 174.600 0.113 0.000 1.071 22 S CA -0.912 57.383 58.200 0.157 0.000 1.113 22 S CB -0.156 63.233 63.200 0.316 0.000 0.976 22 S HN 0.400 nan 8.310 nan 0.000 0.462 23 I N 5.620 126.210 120.570 0.033 0.000 2.494 23 I HA 0.260 4.429 4.170 -0.001 0.000 0.289 23 I C 0.669 176.832 176.117 0.076 0.000 1.106 23 I CA 0.574 61.872 61.300 -0.003 0.000 1.369 23 I CB -0.509 37.428 38.000 -0.104 0.000 1.410 23 I HN 0.720 nan 8.210 nan 0.000 0.523 24 E N 4.782 125.054 120.200 0.121 0.000 2.410 24 E HA 0.336 4.686 4.350 -0.001 0.000 0.269 24 E C -0.814 175.874 176.600 0.146 0.000 0.937 24 E CA -0.916 55.572 56.400 0.147 0.000 0.793 24 E CB 2.251 32.078 29.700 0.211 0.000 1.314 24 E HN 0.463 nan 8.360 nan 0.000 0.447 25 E N 1.445 121.727 120.200 0.137 0.000 2.289 25 E HA 0.308 4.657 4.350 -0.001 0.000 0.278 25 E C -0.664 176.017 176.600 0.136 0.000 1.032 25 E CA -0.528 55.951 56.400 0.131 0.000 0.854 25 E CB 1.025 30.789 29.700 0.107 0.000 1.046 25 E HN 0.344 nan 8.360 nan 0.000 0.409 26 V N 0.763 120.761 119.914 0.139 0.000 3.074 26 V HA 0.599 4.719 4.120 -0.001 0.000 0.314 26 V C -0.850 175.330 176.094 0.142 0.000 1.117 26 V CA -0.958 61.428 62.300 0.143 0.000 1.014 26 V CB 1.891 33.800 31.823 0.143 0.000 1.057 26 V HN 0.733 nan 8.190 nan 0.000 0.438 27 E N 1.038 121.323 120.200 0.142 0.000 2.176 27 E HA 0.657 5.006 4.350 -0.001 0.000 0.267 27 E C -1.439 175.231 176.600 0.117 0.000 0.893 27 E CA -0.750 55.710 56.400 0.099 0.000 0.761 27 E CB 2.378 32.118 29.700 0.067 0.000 1.133 27 E HN 0.616 nan 8.360 nan 0.000 0.409 28 V N 2.637 122.589 119.914 0.063 0.000 2.357 28 V HA 0.439 4.559 4.120 -0.001 0.000 0.284 28 V C 0.322 176.374 176.094 -0.070 0.000 1.018 28 V CA -0.768 61.526 62.300 -0.010 0.000 0.841 28 V CB 1.137 32.980 31.823 0.033 0.000 0.991 28 V HN 0.822 nan 8.190 nan 0.000 0.437 29 A N 8.389 131.152 122.820 -0.095 0.000 2.406 29 A HA 0.638 4.958 4.320 -0.001 0.000 0.243 29 A C -2.127 175.407 177.584 -0.083 0.000 1.082 29 A CA -1.025 50.968 52.037 -0.074 0.000 0.786 29 A CB -0.166 18.797 19.000 -0.062 0.000 1.029 29 A HN 0.644 nan 8.150 nan 0.000 0.495 30 P HA 0.218 nan 4.420 nan 0.000 0.272 30 P C -2.674 174.590 177.300 -0.059 0.000 1.230 30 P CA -1.242 61.821 63.100 -0.062 0.000 0.788 30 P CB -0.446 31.223 31.700 -0.052 0.000 0.949 31 P HA 0.151 nan 4.420 nan 0.000 0.271 31 P C -0.017 177.252 177.300 -0.051 0.000 1.220 31 P CA 0.282 63.351 63.100 -0.051 0.000 0.768 31 P CB 0.798 32.473 31.700 -0.042 0.000 0.848 32 K N 1.581 121.951 120.400 -0.049 0.000 2.440 32 K HA 0.509 4.829 4.320 -0.001 0.000 0.252 32 K C 0.524 177.087 176.600 -0.061 0.000 1.044 32 K CA -0.765 55.494 56.287 -0.047 0.000 0.962 32 K CB 0.246 32.725 32.500 -0.035 0.000 1.269 32 K HN 0.477 nan 8.250 nan 0.000 0.505 33 A N 1.392 124.170 122.820 -0.069 0.000 2.540 33 A HA -0.027 4.293 4.320 -0.001 0.000 0.239 33 A C -0.170 177.357 177.584 -0.094 0.000 1.061 33 A CA 0.349 52.295 52.037 -0.151 0.000 0.758 33 A CB -0.480 18.454 19.000 -0.109 0.000 0.991 33 A HN 0.890 nan 8.150 nan 0.000 0.502 34 H N -0.209 118.844 119.070 -0.028 0.000 2.862 34 H HA -0.129 4.426 4.556 -0.001 0.000 0.290 34 H C -0.119 175.188 175.328 -0.035 0.000 1.211 34 H CA 1.578 57.608 56.048 -0.029 0.000 1.140 34 H CB -1.551 28.193 29.762 -0.030 0.000 1.341 34 H HN 0.890 nan 8.280 nan 0.000 0.392 35 E N -0.075 120.130 120.200 0.008 0.000 2.277 35 E HA 0.670 5.019 4.350 -0.001 0.000 0.266 35 E C -0.304 176.286 176.600 -0.017 0.000 0.901 35 E CA -1.004 55.391 56.400 -0.008 0.000 0.782 35 E CB 3.004 32.687 29.700 -0.028 0.000 1.228 35 E HN -0.031 nan 8.360 nan 0.000 0.424 36 V N 2.024 121.930 119.914 -0.013 0.000 2.525 36 V HA 0.371 4.490 4.120 -0.001 0.000 0.299 36 V C -0.531 175.560 176.094 -0.004 0.000 1.034 36 V CA -0.773 61.522 62.300 -0.009 0.000 0.863 36 V CB 1.758 33.579 31.823 -0.004 0.000 0.999 36 V HN 0.548 nan 8.190 nan 0.000 0.423 37 R N 4.643 125.146 120.500 0.004 0.000 2.294 37 R HA 0.741 5.080 4.340 -0.001 0.000 0.319 37 R C -1.217 175.112 176.300 0.049 0.000 0.984 37 R CA -0.402 55.715 56.100 0.030 0.000 0.861 37 R CB 0.953 31.272 30.300 0.032 0.000 1.104 37 R HN 0.719 nan 8.270 nan 0.000 0.451 38 I N 3.801 124.395 120.570 0.040 0.000 2.433 38 I HA 0.282 4.452 4.170 -0.001 0.000 0.292 38 I C -0.182 175.861 176.117 -0.123 0.000 1.001 38 I CA -0.835 60.449 61.300 -0.025 0.000 1.119 38 I CB 1.973 39.937 38.000 -0.061 0.000 1.289 38 I HN 0.452 nan 8.210 nan 0.000 0.438 39 K N 6.439 126.700 120.400 -0.231 0.000 2.285 39 K HA 0.361 4.681 4.320 -0.001 0.000 0.286 39 K C -0.544 175.745 176.600 -0.519 0.000 1.072 39 K CA -0.697 55.215 56.287 -0.625 0.000 0.913 39 K CB 0.847 33.074 32.500 -0.455 0.000 1.067 39 K HN 0.473 nan 8.250 nan 0.000 0.479 40 M N 4.211 123.375 119.600 -0.728 0.000 2.238 40 M HA 0.013 4.492 4.480 -0.001 0.000 0.347 40 M C 0.210 176.149 176.300 -0.602 0.000 1.173 40 M CA 0.318 55.151 55.300 -0.778 0.000 1.147 40 M CB 1.444 33.199 32.600 -1.408 0.000 1.547 40 M HN 0.534 nan 8.290 nan 0.000 0.455 41 V N 2.348 122.115 119.914 -0.245 0.000 3.013 41 V HA 0.559 4.678 4.120 -0.001 0.000 0.238 41 V C 0.134 176.372 176.094 0.240 0.000 1.161 41 V CA 0.722 63.028 62.300 0.010 0.000 1.170 41 V CB 0.372 32.185 31.823 -0.016 0.000 0.917 41 V HN 0.893 nan 8.190 nan 0.000 0.478 42 A N -0.939 122.000 122.820 0.198 0.000 2.574 42 A HA 0.745 5.065 4.320 -0.001 0.000 0.297 42 A C -0.751 176.982 177.584 0.248 0.000 1.062 42 A CA -0.139 52.045 52.037 0.245 0.000 0.686 42 A CB 2.097 21.160 19.000 0.105 0.000 1.285 42 A HN 0.023 nan 8.150 nan 0.000 0.403 43 T N 0.322 115.042 114.554 0.278 0.000 2.993 43 T HA 0.646 4.995 4.350 -0.001 0.000 0.312 43 T C 0.081 174.888 174.700 0.178 0.000 1.115 43 T CA 0.350 62.601 62.100 0.251 0.000 1.027 43 T CB 1.212 70.338 68.868 0.430 0.000 1.116 43 T HN 1.663 nan 8.240 nan 0.000 0.464 44 G N 2.788 111.655 108.800 0.111 0.000 2.437 44 G HA2 0.652 4.611 3.960 -0.001 0.000 0.319 44 G HA3 0.652 4.611 3.960 -0.001 0.000 0.319 44 G C -0.482 174.466 174.900 0.080 0.000 1.158 44 G CA -0.733 44.402 45.100 0.059 0.000 0.899 44 G HN 0.834 nan 8.290 nan 0.000 0.502 45 I N 1.106 121.663 120.570 -0.021 0.000 2.287 45 I HA 0.179 4.349 4.170 -0.001 0.000 0.290 45 I C 0.412 176.463 176.117 -0.111 0.000 1.069 45 I CA -0.404 60.824 61.300 -0.120 0.000 1.237 45 I CB 0.779 38.500 38.000 -0.464 0.000 1.418 45 I HN 0.347 nan 8.210 nan 0.000 0.481 46 C N 6.161 125.460 119.300 -0.002 0.000 2.398 46 C HA 0.340 4.800 4.460 -0.001 0.000 0.364 46 C C 2.083 177.088 174.990 0.026 0.000 1.219 46 C CA -0.563 58.479 59.018 0.039 0.000 2.312 46 C CB 1.283 29.105 27.740 0.137 0.000 2.428 46 C HN 0.939 nan 8.230 nan 0.000 0.564 47 R N 2.068 122.547 120.500 -0.035 0.000 2.127 47 R HA -0.059 4.280 4.340 -0.001 0.000 0.238 47 R C 2.108 178.222 176.300 -0.309 0.000 1.134 47 R CA 2.362 58.361 56.100 -0.168 0.000 0.975 47 R CB -0.709 29.475 30.300 -0.192 0.000 0.865 47 R HN 0.832 nan 8.270 nan 0.000 0.447 48 S N 0.720 116.357 115.700 -0.105 0.000 2.399 48 S HA -0.102 4.368 4.470 -0.001 0.000 0.231 48 S C 1.114 175.807 174.600 0.155 0.000 1.022 48 S CA 1.336 59.538 58.200 0.004 0.000 0.983 48 S CB -0.240 62.971 63.200 0.019 0.000 0.803 48 S HN 0.448 nan 8.310 nan 0.000 0.480 49 D N 1.190 121.777 120.400 0.313 0.000 2.117 49 D HA -0.112 4.527 4.640 -0.001 0.000 0.198 49 D C 1.587 178.160 176.300 0.455 0.000 0.982 49 D CA 1.076 55.327 54.000 0.418 0.000 0.828 49 D CB -0.415 40.819 40.800 0.723 0.000 0.967 49 D HN 0.364 nan 8.370 nan 0.000 0.464 50 D N -0.171 120.517 120.400 0.480 0.000 2.218 50 D HA -0.167 4.472 4.640 -0.001 0.000 0.204 50 D C 1.779 178.207 176.300 0.214 0.000 0.976 50 D CA 0.943 55.184 54.000 0.400 0.000 0.853 50 D CB 0.104 41.084 40.800 0.300 0.000 0.939 50 D HN 0.135 nan 8.370 nan 0.000 0.481 51 H N -0.772 118.382 119.070 0.139 0.000 2.423 51 H HA 0.007 4.563 4.556 -0.001 0.000 0.297 51 H C 2.227 177.560 175.328 0.008 0.000 1.075 51 H CA 0.773 56.860 56.048 0.065 0.000 1.342 51 H CB -0.340 29.459 29.762 0.060 0.000 1.395 51 H HN 0.122 nan 8.280 nan 0.000 0.530 52 V N 0.212 120.177 119.914 0.085 0.000 2.358 52 V HA -0.178 3.942 4.120 -0.001 0.000 0.246 52 V C 2.646 178.691 176.094 -0.080 0.000 1.047 52 V CA 1.189 63.443 62.300 -0.077 0.000 1.035 52 V CB -0.608 31.035 31.823 -0.299 0.000 0.658 52 V HN 0.191 nan 8.190 nan 0.000 0.452 53 V N 1.077 120.948 119.914 -0.070 0.000 2.295 53 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 53 V C 2.566 178.615 176.094 -0.074 0.000 1.049 53 V CA 2.302 64.508 62.300 -0.157 0.000 1.024 53 V CB -0.829 30.857 31.823 -0.228 0.000 0.648 53 V HN 0.750 nan 8.190 nan 0.000 0.447 54 S N -0.282 115.423 115.700 0.009 0.000 2.527 54 S HA 0.228 4.697 4.470 -0.001 0.000 0.222 54 S C 1.694 176.298 174.600 0.007 0.000 0.985 54 S CA 0.850 59.064 58.200 0.023 0.000 0.921 54 S CB 0.467 63.717 63.200 0.083 0.000 0.772 54 S HN 1.215 nan 8.310 nan 0.000 0.529 55 G N 0.215 109.014 108.800 -0.001 0.000 2.176 55 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.253 55 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.253 55 G C 0.772 175.662 174.900 -0.017 0.000 0.979 55 G CA 0.562 45.654 45.100 -0.013 0.000 0.641 55 G HN 0.479 nan 8.290 nan 0.000 0.530 56 T N -0.412 114.134 114.554 -0.014 0.000 2.708 56 T HA 0.066 4.416 4.350 -0.001 0.000 0.266 56 T C 0.959 175.606 174.700 -0.088 0.000 1.037 56 T CA 1.533 63.574 62.100 -0.098 0.000 1.146 56 T CB -0.007 68.710 68.868 -0.251 0.000 0.865 56 T HN 0.464 nan 8.240 nan 0.000 0.435 57 L N 2.463 123.680 121.223 -0.011 0.000 2.272 57 L HA 0.494 4.833 4.340 -0.001 0.000 0.289 57 L C -0.871 176.013 176.870 0.024 0.000 1.032 57 L CA -0.588 54.270 54.840 0.029 0.000 0.810 57 L CB 1.119 43.251 42.059 0.121 0.000 1.205 57 L HN -0.126 nan 8.230 nan 0.000 0.422 58 V N 4.630 124.557 119.914 0.021 0.000 2.439 58 V HA 0.666 4.785 4.120 -0.001 0.000 0.282 58 V C 0.260 176.372 176.094 0.030 0.000 1.039 58 V CA -0.220 62.085 62.300 0.008 0.000 0.913 58 V CB 1.288 33.109 31.823 -0.002 0.000 0.983 58 V HN 0.890 nan 8.190 nan 0.000 0.460 59 T N 5.757 120.312 114.554 0.003 0.000 2.942 59 T HA 0.476 4.825 4.350 -0.001 0.000 0.327 59 T C -3.007 171.642 174.700 -0.086 0.000 1.360 59 T CA -1.123 60.982 62.100 0.008 0.000 1.055 59 T CB 2.123 71.068 68.868 0.129 0.000 1.261 59 T HN 0.444 nan 8.240 nan 0.000 0.485 60 P HA 0.300 nan 4.420 nan 0.000 0.263 60 P C -0.766 176.347 177.300 -0.311 0.000 1.195 60 P CA -0.037 62.829 63.100 -0.390 0.000 0.762 60 P CB 0.210 31.403 31.700 -0.846 0.000 0.799 61 L N 5.108 126.281 121.223 -0.083 0.000 2.332 61 L HA 0.572 4.912 4.340 -0.001 0.000 0.269 61 L C -1.789 175.214 176.870 0.223 0.000 1.016 61 L CA -2.417 52.461 54.840 0.062 0.000 0.809 61 L CB 1.039 43.107 42.059 0.016 0.000 1.280 61 L HN 0.256 nan 8.230 nan 0.000 0.447 62 P HA 0.178 nan 4.420 nan 0.000 0.272 62 P C -1.001 176.296 177.300 -0.005 0.000 1.230 62 P CA -0.125 62.972 63.100 -0.005 0.000 0.788 62 P CB 2.131 33.701 31.700 -0.217 0.000 0.949 63 V N 2.355 122.187 119.914 -0.135 0.000 3.049 63 V HA 0.411 4.530 4.120 -0.001 0.000 0.309 63 V C -0.742 175.247 176.094 -0.175 0.000 1.148 63 V CA -1.141 61.109 62.300 -0.084 0.000 0.990 63 V CB 2.250 34.055 31.823 -0.031 0.000 1.039 63 V HN 0.345 nan 8.190 nan 0.000 0.430 64 I N 5.346 125.790 120.570 -0.211 0.000 2.291 64 I HA 0.558 4.728 4.170 -0.001 0.000 0.290 64 I C 0.784 176.866 176.117 -0.057 0.000 1.050 64 I CA 0.072 61.242 61.300 -0.216 0.000 1.245 64 I CB 1.162 38.812 38.000 -0.583 0.000 1.405 64 I HN 0.813 nan 8.210 nan 0.000 0.478 65 A N 4.965 127.785 122.820 0.000 0.000 2.445 65 A HA 0.871 5.190 4.320 -0.001 0.000 0.270 65 A C 0.593 177.899 177.584 -0.464 0.000 1.495 65 A CA 0.119 52.072 52.037 -0.140 0.000 0.840 65 A CB -0.075 18.865 19.000 -0.100 0.000 1.472 65 A HN 0.971 nan 8.150 nan 0.000 0.541 66 G N -1.802 106.520 108.800 -0.797 0.000 3.039 66 G HA2 0.207 4.166 3.960 -0.001 0.000 0.686 66 G HA3 0.207 4.166 3.960 -0.001 0.000 0.686 66 G C -0.232 174.583 174.900 -0.142 0.000 1.066 66 G CA 0.420 44.800 45.100 -1.200 0.000 0.774 66 G HN 2.231 nan 8.290 nan 0.000 0.591 67 H N 0.039 119.026 119.070 -0.138 0.000 3.854 67 H HA 0.268 4.823 4.556 -0.001 0.000 0.264 67 H C 0.237 175.590 175.328 0.042 0.000 1.170 67 H CA 0.479 56.503 56.048 -0.040 0.000 1.167 67 H CB 0.737 30.404 29.762 -0.158 0.000 1.558 67 H HN 0.592 nan 8.280 nan 0.000 0.751 68 E N 1.664 121.592 120.200 -0.454 0.000 2.070 68 E HA 0.622 4.971 4.350 -0.001 0.000 0.261 68 E C -1.032 175.545 176.600 -0.039 0.000 0.926 68 E CA -0.465 55.823 56.400 -0.186 0.000 0.760 68 E CB 0.636 30.184 29.700 -0.253 0.000 1.133 68 E HN 0.516 nan 8.360 nan 0.000 0.420 69 A N 2.624 125.451 122.820 0.011 0.000 2.564 69 A HA 0.891 5.210 4.320 -0.001 0.000 0.291 69 A C -1.659 175.932 177.584 0.010 0.000 1.102 69 A CA -0.218 51.835 52.037 0.028 0.000 0.660 69 A CB 1.514 20.527 19.000 0.021 0.000 1.283 69 A HN 0.574 nan 8.150 nan 0.000 0.430 70 A N -0.929 121.890 122.820 -0.002 0.000 2.549 70 A HA 0.966 5.286 4.320 -0.001 0.000 0.297 70 A C -0.093 177.456 177.584 -0.059 0.000 1.061 70 A CA 0.137 52.160 52.037 -0.023 0.000 0.690 70 A CB 1.406 20.398 19.000 -0.015 0.000 1.287 70 A HN 2.570 nan 8.150 nan 0.000 0.402 71 G N -0.075 108.681 108.800 -0.075 0.000 2.731 71 G HA2 0.592 4.552 3.960 -0.001 0.000 0.309 71 G HA3 0.592 4.552 3.960 -0.001 0.000 0.309 71 G C -1.736 173.115 174.900 -0.083 0.000 1.273 71 G CA -0.499 44.532 45.100 -0.116 0.000 0.798 71 G HN 0.657 nan 8.290 nan 0.000 0.509 72 I N 0.976 121.489 120.570 -0.096 0.000 2.509 72 I HA 0.371 4.540 4.170 -0.001 0.000 0.293 72 I C 0.232 176.322 176.117 -0.046 0.000 1.020 72 I CA -0.937 60.328 61.300 -0.058 0.000 1.088 72 I CB 1.439 39.410 38.000 -0.049 0.000 1.267 72 I HN 0.166 nan 8.210 nan 0.000 0.430 73 V N 5.887 125.788 119.914 -0.022 0.000 2.485 73 V HA 0.016 4.135 4.120 -0.001 0.000 0.287 73 V C 1.566 177.669 176.094 0.015 0.000 1.022 73 V CA 0.145 62.441 62.300 -0.006 0.000 1.067 73 V CB 0.687 32.508 31.823 -0.004 0.000 0.967 73 V HN 0.851 nan 8.190 nan 0.000 0.479 74 E N 3.562 123.788 120.200 0.044 0.000 2.086 74 E HA -0.010 4.339 4.350 -0.001 0.000 0.190 74 E C 0.733 177.357 176.600 0.040 0.000 0.975 74 E CA 1.163 57.610 56.400 0.079 0.000 0.813 74 E CB 0.676 30.489 29.700 0.190 0.000 0.768 74 E HN 0.844 nan 8.360 nan 0.000 0.457 75 S N -0.390 115.325 115.700 0.025 0.000 2.587 75 S HA 0.550 5.020 4.470 -0.001 0.000 0.269 75 S C -0.467 174.129 174.600 -0.007 0.000 1.154 75 S CA -0.900 57.301 58.200 0.002 0.000 0.824 75 S CB 1.022 64.217 63.200 -0.008 0.000 1.118 75 S HN 0.250 nan 8.310 nan 0.000 0.462 76 I N -0.723 119.836 120.570 -0.018 0.000 2.646 76 I HA 0.914 5.084 4.170 -0.001 0.000 0.299 76 I C 0.417 176.507 176.117 -0.045 0.000 1.036 76 I CA -1.061 60.222 61.300 -0.028 0.000 1.074 76 I CB 1.567 39.552 38.000 -0.026 0.000 1.258 76 I HN 0.868 nan 8.210 nan 0.000 0.430 77 G N 2.958 111.723 108.800 -0.059 0.000 2.588 77 G HA2 0.259 4.218 3.960 -0.001 0.000 0.281 77 G HA3 0.259 4.218 3.960 -0.001 0.000 0.281 77 G C -0.578 174.248 174.900 -0.124 0.000 1.236 77 G CA -0.582 44.468 45.100 -0.084 0.000 0.969 77 G HN 0.835 nan 8.290 nan 0.000 0.504 78 E N -1.016 119.093 120.200 -0.152 0.000 2.392 78 E HA 0.354 4.703 4.350 -0.001 0.000 0.264 78 E C 1.292 177.689 176.600 -0.338 0.000 1.024 78 E CA 1.114 57.405 56.400 -0.181 0.000 0.903 78 E CB 0.452 30.064 29.700 -0.146 0.000 0.963 78 E HN 0.898 nan 8.360 nan 0.000 0.432 79 G N 2.082 110.732 108.800 -0.249 0.000 2.205 79 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.261 79 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.261 79 G C 0.254 175.087 174.900 -0.111 0.000 0.980 79 G CA 0.164 45.109 45.100 -0.258 0.000 0.632 79 G HN 0.488 nan 8.290 nan 0.000 0.533 80 V N 2.047 121.896 119.914 -0.108 0.000 2.529 80 V HA 0.431 4.551 4.120 -0.001 0.000 0.292 80 V C 1.656 177.759 176.094 0.015 0.000 1.028 80 V CA 1.501 63.802 62.300 0.002 0.000 1.074 80 V CB 1.229 33.041 31.823 -0.018 0.000 0.958 80 V HN 0.774 nan 8.190 nan 0.000 0.481 81 T N -1.202 113.377 114.554 0.041 0.000 2.975 81 T HA -0.020 4.330 4.350 -0.001 0.000 0.261 81 T C 1.294 176.005 174.700 0.018 0.000 0.984 81 T CA 0.494 62.609 62.100 0.025 0.000 0.911 81 T CB 0.198 69.086 68.868 0.033 0.000 1.127 81 T HN 0.702 nan 8.240 nan 0.000 0.514 82 T N 0.631 115.197 114.554 0.020 0.000 3.044 82 T HA 0.440 4.790 4.350 -0.001 0.000 0.250 82 T C 0.584 175.288 174.700 0.008 0.000 1.081 82 T CA 0.357 62.465 62.100 0.013 0.000 1.040 82 T CB -0.228 68.648 68.868 0.012 0.000 0.962 82 T HN 0.588 nan 8.240 nan 0.000 0.506 83 V N -2.017 117.901 119.914 0.006 0.000 3.130 83 V HA 0.830 4.950 4.120 -0.001 0.000 0.310 83 V C -1.283 174.810 176.094 -0.001 0.000 1.158 83 V CA -1.671 60.630 62.300 0.001 0.000 1.029 83 V CB 2.249 34.072 31.823 -0.001 0.000 1.057 83 V HN 0.200 nan 8.190 nan 0.000 0.436 84 R N 1.096 121.595 120.500 -0.002 0.000 2.808 84 R HA 0.640 4.979 4.340 -0.001 0.000 0.272 84 R C -3.003 173.295 176.300 -0.003 0.000 0.995 84 R CA -2.095 54.003 56.100 -0.003 0.000 0.917 84 R CB 2.570 32.868 30.300 -0.003 0.000 1.217 84 R HN 0.522 nan 8.270 nan 0.000 0.471 85 P HA -0.033 nan 4.420 nan 0.000 0.264 85 P C 0.497 177.798 177.300 0.001 0.000 1.183 85 P CA 1.223 64.324 63.100 0.001 0.000 0.763 85 P CB 0.539 32.240 31.700 0.002 0.000 0.807 86 G N 2.008 110.809 108.800 0.002 0.000 2.268 86 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.240 86 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.240 86 G C 0.029 174.927 174.900 -0.004 0.000 1.010 86 G CA -0.213 44.887 45.100 -0.000 0.000 0.618 86 G HN 0.511 nan 8.290 nan 0.000 0.516 87 D N 1.596 121.993 120.400 -0.005 0.000 2.443 87 D HA 0.367 5.006 4.640 -0.001 0.000 0.239 87 D C 0.794 177.088 176.300 -0.011 0.000 1.136 87 D CA 0.399 54.395 54.000 -0.006 0.000 0.879 87 D CB 0.654 41.452 40.800 -0.004 0.000 1.195 87 D HN 0.365 nan 8.370 nan 0.000 0.443 88 K N 0.816 121.210 120.400 -0.009 0.000 2.249 88 K HA 0.384 4.703 4.320 -0.001 0.000 0.280 88 K C -0.187 176.406 176.600 -0.012 0.000 1.033 88 K CA -0.536 55.743 56.287 -0.013 0.000 0.946 88 K CB 1.013 33.509 32.500 -0.007 0.000 1.005 88 K HN 0.262 nan 8.250 nan 0.000 0.469 89 V N 0.124 120.027 119.914 -0.019 0.000 3.159 89 V HA 0.627 4.746 4.120 -0.001 0.000 0.308 89 V C -0.739 175.345 176.094 -0.017 0.000 1.190 89 V CA -1.118 61.172 62.300 -0.016 0.000 1.037 89 V CB 1.882 33.694 31.823 -0.018 0.000 1.060 89 V HN 0.621 nan 8.190 nan 0.000 0.437 90 I N 2.901 123.464 120.570 -0.010 0.000 2.468 90 I HA 0.485 4.654 4.170 -0.001 0.000 0.285 90 I C -2.623 173.485 176.117 -0.015 0.000 1.039 90 I CA -2.068 59.229 61.300 -0.006 0.000 1.074 90 I CB 2.956 40.964 38.000 0.014 0.000 1.228 90 I HN 0.528 nan 8.210 nan 0.000 0.436 91 P HA 0.163 nan 4.420 nan 0.000 0.268 91 P C -1.059 176.214 177.300 -0.044 0.000 1.205 91 P CA -0.017 63.073 63.100 -0.017 0.000 0.771 91 P CB 0.598 32.302 31.700 0.007 0.000 0.858 92 L N 3.989 125.156 121.223 -0.094 0.000 2.294 92 L HA 0.365 4.705 4.340 -0.001 0.000 0.283 92 L C 1.487 178.222 176.870 -0.224 0.000 1.015 92 L CA -0.740 53.956 54.840 -0.240 0.000 0.831 92 L CB 0.532 42.444 42.059 -0.246 0.000 1.217 92 L HN 0.350 nan 8.230 nan 0.000 0.420 93 F N 0.007 119.813 119.950 -0.240 0.000 2.502 93 F HA 0.083 4.609 4.527 -0.001 0.000 0.298 93 F C 0.712 176.397 175.800 -0.191 0.000 1.111 93 F CA -0.063 57.806 58.000 -0.218 0.000 1.445 93 F CB -0.423 38.438 39.000 -0.232 0.000 1.081 93 F HN 0.264 nan 8.300 nan 0.000 0.558 94 T N 4.151 118.303 114.554 -0.670 0.000 2.772 94 T HA 0.373 4.722 4.350 -0.001 0.000 0.288 94 T C -2.541 171.989 174.700 -0.284 0.000 0.994 94 T CA -1.568 60.316 62.100 -0.359 0.000 0.951 94 T CB 1.699 70.352 68.868 -0.358 0.000 0.933 94 T HN -0.140 nan 8.240 nan 0.000 0.447 95 P HA 0.195 nan 4.420 nan 0.000 0.273 95 P C -0.661 176.583 177.300 -0.094 0.000 1.250 95 P CA -0.515 62.509 63.100 -0.126 0.000 0.793 95 P CB 0.638 32.275 31.700 -0.105 0.000 1.011 96 Q N 0.143 119.902 119.800 -0.067 0.000 3.255 96 Q HA 0.221 4.560 4.340 -0.001 0.000 0.231 96 Q C 0.693 176.671 176.000 -0.037 0.000 0.935 96 Q CA -0.412 55.370 55.803 -0.036 0.000 0.714 96 Q CB -0.101 28.633 28.738 -0.007 0.000 1.345 96 Q HN 0.630 nan 8.270 nan 0.000 0.463 97 C N 0.555 119.827 119.300 -0.048 0.000 2.432 97 C HA 0.270 4.730 4.460 -0.001 0.000 0.280 97 C C 1.717 176.685 174.990 -0.036 0.000 1.353 97 C CA 0.983 59.971 59.018 -0.050 0.000 1.766 97 C CB -1.072 26.630 27.740 -0.062 0.000 1.924 97 C HN 1.041 nan 8.230 nan 0.000 0.509 98 G N 0.514 109.301 108.800 -0.022 0.000 2.184 98 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.264 98 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.264 98 G C 0.866 175.759 174.900 -0.011 0.000 0.975 98 G CA 0.900 45.995 45.100 -0.009 0.000 0.642 98 G HN 0.646 nan 8.290 nan 0.000 0.536 99 K N -0.679 119.708 120.400 -0.021 0.000 2.435 99 K HA 0.276 4.596 4.320 -0.001 0.000 0.199 99 K C 1.841 178.431 176.600 -0.017 0.000 1.153 99 K CA 0.436 56.711 56.287 -0.020 0.000 0.974 99 K CB 0.468 32.949 32.500 -0.032 0.000 0.997 99 K HN 0.689 nan 8.250 nan 0.000 0.547 100 C N -0.016 119.271 119.300 -0.022 0.000 2.560 100 C HA 0.329 4.788 4.460 -0.001 0.000 0.334 100 C C 1.796 176.786 174.990 0.000 0.000 1.404 100 C CA -0.710 58.295 59.018 -0.021 0.000 2.410 100 C CB 0.999 28.714 27.740 -0.042 0.000 2.268 100 C HN 0.426 nan 8.230 nan 0.000 0.673 101 R N -0.044 120.458 120.500 0.004 0.000 2.092 101 R HA -0.039 4.300 4.340 -0.001 0.000 0.231 101 R C 1.877 178.212 176.300 0.058 0.000 1.119 101 R CA 1.806 57.925 56.100 0.031 0.000 0.970 101 R CB -0.325 29.990 30.300 0.026 0.000 0.864 101 R HN 0.782 nan 8.270 nan 0.000 0.440 102 V N -0.275 119.656 119.914 0.027 0.000 2.307 102 V HA -0.299 3.820 4.120 -0.001 0.000 0.245 102 V C 2.424 178.559 176.094 0.068 0.000 1.045 102 V CA 1.632 63.954 62.300 0.037 0.000 1.024 102 V CB -0.474 31.350 31.823 0.002 0.000 0.651 102 V HN 0.510 nan 8.190 nan 0.000 0.449 103 C N -0.096 119.226 119.300 0.036 0.000 2.413 103 C HA -0.153 4.306 4.460 -0.001 0.000 0.277 103 C C 2.689 177.714 174.990 0.058 0.000 1.265 103 C CA 1.066 60.108 59.018 0.040 0.000 1.752 103 C CB -1.026 26.721 27.740 0.012 0.000 1.998 103 C HN 0.528 nan 8.230 nan 0.000 0.489 104 K N -0.836 119.599 120.400 0.059 0.000 2.365 104 K HA -0.028 4.292 4.320 -0.001 0.000 0.197 104 K C 0.880 177.525 176.600 0.076 0.000 1.042 104 K CA 0.211 56.530 56.287 0.053 0.000 0.987 104 K CB -0.117 32.403 32.500 0.034 0.000 0.779 104 K HN 0.580 nan 8.250 nan 0.000 0.484 105 H N 1.282 120.361 119.070 0.015 0.000 2.610 105 H HA 0.058 4.614 4.556 -0.001 0.000 0.336 105 H C -1.980 173.362 175.328 0.024 0.000 1.087 105 H CA -2.054 54.005 56.048 0.018 0.000 1.405 105 H CB 1.572 31.346 29.762 0.020 0.000 1.460 105 H HN -0.128 nan 8.280 nan 0.000 0.538 106 P HA -0.117 nan 4.420 nan 0.000 0.218 106 P C 0.560 177.971 177.300 0.186 0.000 1.148 106 P CA 1.162 64.290 63.100 0.047 0.000 0.822 106 P CB 0.564 32.229 31.700 -0.059 0.000 0.784 107 E N -0.927 119.532 120.200 0.432 0.000 2.498 107 E HA 0.205 4.554 4.350 -0.001 0.000 0.203 107 E C 1.179 177.856 176.600 0.129 0.000 1.013 107 E CA 0.053 56.594 56.400 0.234 0.000 0.927 107 E CB 0.018 29.844 29.700 0.210 0.000 1.012 107 E HN 0.134 nan 8.360 nan 0.000 0.482 108 G N 2.108 110.998 108.800 0.151 0.000 2.420 108 G HA2 0.238 4.198 3.960 -0.001 0.000 0.284 108 G HA3 0.238 4.198 3.960 -0.001 0.000 0.284 108 G C 0.580 175.534 174.900 0.090 0.000 1.177 108 G CA -0.352 44.769 45.100 0.035 0.000 0.841 108 G HN 0.115 nan 8.290 nan 0.000 0.527 109 N N 0.498 119.261 118.700 0.105 0.000 2.129 109 N HA 0.019 4.759 4.740 -0.001 0.000 0.222 109 N C -0.062 175.557 175.510 0.181 0.000 1.303 109 N CA -0.396 52.736 53.050 0.137 0.000 0.897 109 N CB 0.287 38.868 38.487 0.156 0.000 1.093 109 N HN 0.290 nan 8.380 nan 0.000 0.501 110 F N 3.598 123.549 119.950 0.001 0.000 2.661 110 F HA 0.321 4.847 4.527 -0.001 0.000 0.356 110 F C 0.563 176.353 175.800 -0.017 0.000 1.244 110 F CA -1.709 56.287 58.000 -0.007 0.000 1.290 110 F CB -1.009 37.985 39.000 -0.009 0.000 1.677 110 F HN 0.108 nan 8.300 nan 0.000 0.649 111 C N 5.270 124.502 119.300 -0.113 0.000 2.431 111 C HA -0.067 4.393 4.460 -0.001 0.000 0.397 111 C C 2.076 176.866 174.990 -0.333 0.000 1.436 111 C CA -0.242 58.674 59.018 -0.170 0.000 1.596 111 C CB -0.665 27.003 27.740 -0.120 0.000 2.550 111 C HN 0.841 nan 8.230 nan 0.000 0.596 112 L N 4.458 125.539 121.223 -0.236 0.000 2.456 112 L HA -0.039 4.300 4.340 -0.001 0.000 0.224 112 L C 2.081 178.824 176.870 -0.212 0.000 1.148 112 L CA 0.985 55.680 54.840 -0.240 0.000 0.825 112 L CB -0.548 41.427 42.059 -0.139 0.000 0.937 112 L HN 0.704 nan 8.230 nan 0.000 0.450 113 K N 0.747 121.037 120.400 -0.184 0.000 2.444 113 K HA 0.047 4.366 4.320 -0.001 0.000 0.193 113 K C 0.337 176.842 176.600 -0.160 0.000 1.024 113 K CA -0.103 56.097 56.287 -0.144 0.000 1.077 113 K CB -0.718 31.716 32.500 -0.110 0.000 0.833 113 K HN 0.521 nan 8.250 nan 0.000 0.517 114 N N 0.748 119.300 118.700 -0.246 0.000 2.307 114 N HA -0.111 4.628 4.740 -0.001 0.000 0.230 114 N C 0.169 175.609 175.510 -0.117 0.000 1.297 114 N CA 0.165 53.092 53.050 -0.206 0.000 0.884 114 N CB 0.438 38.723 38.487 -0.338 0.000 1.115 114 N HN -0.206 nan 8.380 nan 0.000 0.436 115 D N -0.614 119.761 120.400 -0.043 0.000 2.462 115 D HA 0.105 4.744 4.640 -0.001 0.000 0.221 115 D C 0.560 176.884 176.300 0.040 0.000 1.173 115 D CA -0.307 53.690 54.000 -0.006 0.000 0.831 115 D CB 0.002 40.804 40.800 0.003 0.000 1.001 115 D HN 0.544 nan 8.370 nan 0.000 0.499 116 L N -0.563 120.714 121.223 0.091 0.000 2.200 116 L HA 0.191 4.530 4.340 -0.001 0.000 0.200 116 L C 1.933 178.907 176.870 0.173 0.000 1.072 116 L CA 1.245 56.186 54.840 0.168 0.000 0.787 116 L CB -0.490 41.760 42.059 0.319 0.000 0.957 116 L HN -0.117 nan 8.230 nan 0.000 0.459 117 S N -0.057 115.764 115.700 0.202 0.000 2.348 117 S HA 0.011 4.480 4.470 -0.001 0.000 0.221 117 S C 0.909 175.556 174.600 0.078 0.000 1.033 117 S CA 1.206 59.502 58.200 0.160 0.000 1.010 117 S CB -0.193 63.096 63.200 0.148 0.000 0.891 117 S HN 0.267 nan 8.310 nan 0.000 0.442 118 M N 1.860 121.488 119.600 0.046 0.000 2.386 118 M HA 0.364 4.843 4.480 -0.001 0.000 0.245 118 M C -3.042 173.275 176.300 0.028 0.000 0.982 118 M CA -2.955 52.363 55.300 0.030 0.000 0.860 118 M CB 0.347 32.956 32.600 0.015 0.000 1.371 118 M HN -0.121 nan 8.290 nan 0.000 0.425 119 P HA 0.134 nan 4.420 nan 0.000 0.261 119 P C 0.283 177.597 177.300 0.024 0.000 1.203 119 P CA 0.257 63.382 63.100 0.041 0.000 0.767 119 P CB 0.363 32.096 31.700 0.055 0.000 0.785 120 R N 2.643 123.165 120.500 0.038 0.000 2.279 120 R HA 0.298 4.638 4.340 -0.001 0.000 0.195 120 R C 1.221 177.579 176.300 0.096 0.000 0.905 120 R CA 0.192 56.322 56.100 0.050 0.000 1.044 120 R CB -0.186 30.154 30.300 0.066 0.000 1.056 120 R HN 0.533 nan 8.270 nan 0.000 0.535 121 G N 2.366 111.241 108.800 0.125 0.000 2.272 121 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.280 121 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.280 121 G C 0.073 175.193 174.900 0.367 0.000 1.067 121 G CA 0.733 45.978 45.100 0.242 0.000 0.902 121 G HN 0.545 nan 8.290 nan 0.000 0.500 122 T N -3.346 111.328 114.554 0.202 0.000 2.831 122 T HA 0.809 5.158 4.350 -0.001 0.000 0.287 122 T C 0.804 175.412 174.700 -0.154 0.000 1.070 122 T CA -1.133 61.018 62.100 0.086 0.000 1.010 122 T CB 1.607 70.519 68.868 0.073 0.000 1.264 122 T HN 0.155 nan 8.240 nan 0.000 0.532 123 M N 1.262 120.662 119.600 -0.333 0.000 2.043 123 M HA 0.204 4.683 4.480 -0.001 0.000 0.272 123 M C 1.774 177.995 176.300 -0.132 0.000 1.279 123 M CA -0.250 54.873 55.300 -0.296 0.000 1.109 123 M CB 0.006 32.443 32.600 -0.273 0.000 1.377 123 M HN 0.715 nan 8.290 nan 0.000 0.469 124 Q N 1.131 120.870 119.800 -0.101 0.000 2.197 124 Q HA -0.188 4.152 4.340 -0.001 0.000 0.207 124 Q C 1.040 177.010 176.000 -0.050 0.000 0.984 124 Q CA 1.827 57.590 55.803 -0.066 0.000 0.869 124 Q CB -0.569 28.134 28.738 -0.060 0.000 0.906 124 Q HN 0.730 nan 8.270 nan 0.000 0.426 125 D N -1.462 118.908 120.400 -0.050 0.000 2.336 125 D HA 0.055 4.695 4.640 -0.001 0.000 0.229 125 D C 1.036 177.322 176.300 -0.022 0.000 1.061 125 D CA 0.802 54.784 54.000 -0.031 0.000 0.875 125 D CB -0.199 40.586 40.800 -0.026 0.000 0.904 125 D HN 0.277 nan 8.370 nan 0.000 0.525 126 G N -0.335 108.452 108.800 -0.021 0.000 2.176 126 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.253 126 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.253 126 G C 0.420 175.329 174.900 0.015 0.000 0.979 126 G CA 0.588 45.691 45.100 0.004 0.000 0.641 126 G HN 0.875 nan 8.290 nan 0.000 0.530 127 T N -2.362 112.189 114.554 -0.006 0.000 2.926 127 T HA 0.774 5.123 4.350 -0.001 0.000 0.289 127 T C -0.082 174.628 174.700 0.016 0.000 1.054 127 T CA 0.350 62.457 62.100 0.012 0.000 1.015 127 T CB 2.190 71.059 68.868 0.003 0.000 1.167 127 T HN 1.130 nan 8.240 nan 0.000 0.526 128 S N -0.681 115.068 115.700 0.081 0.000 2.549 128 S HA 0.463 4.932 4.470 -0.001 0.000 0.297 128 S C 0.638 175.337 174.600 0.165 0.000 1.115 128 S CA -0.933 57.406 58.200 0.231 0.000 1.059 128 S CB 0.862 64.202 63.200 0.235 0.000 1.046 128 S HN 0.648 nan 8.310 nan 0.000 0.506 129 R N 1.933 122.583 120.500 0.250 0.000 2.334 129 R HA 0.233 4.572 4.340 -0.001 0.000 0.216 129 R C -0.946 175.219 176.300 -0.226 0.000 0.905 129 R CA 0.202 56.246 56.100 -0.094 0.000 1.064 129 R CB -0.393 29.770 30.300 -0.228 0.000 1.046 129 R HN 0.514 nan 8.270 nan 0.000 0.508 130 F N -0.053 119.917 119.950 0.034 0.000 2.480 130 F HA 0.395 4.921 4.527 -0.001 0.000 0.329 130 F C 0.460 176.247 175.800 -0.022 0.000 1.091 130 F CA -0.509 57.466 58.000 -0.042 0.000 0.972 130 F CB 1.980 40.890 39.000 -0.151 0.000 1.150 130 F HN -0.337 nan 8.300 nan 0.000 0.467 131 T N 1.565 116.242 114.554 0.206 0.000 2.916 131 T HA 0.500 4.849 4.350 -0.001 0.000 0.298 131 T C -1.651 173.129 174.700 0.133 0.000 1.031 131 T CA -0.669 61.510 62.100 0.132 0.000 0.993 131 T CB 1.616 70.543 68.868 0.098 0.000 1.045 131 T HN 0.766 nan 8.240 nan 0.000 0.454 132 C N 3.929 123.314 119.300 0.142 0.000 2.607 132 C HA 0.595 5.054 4.460 -0.001 0.000 0.350 132 C C 0.338 175.488 174.990 0.267 0.000 1.101 132 C CA -0.537 58.598 59.018 0.194 0.000 1.282 132 C CB -0.321 27.520 27.740 0.168 0.000 1.825 132 C HN 1.094 nan 8.230 nan 0.000 0.460 133 R N 4.008 124.627 120.500 0.198 0.000 3.525 133 R HA -0.179 4.160 4.340 -0.001 0.000 0.276 133 R C 1.204 177.572 176.300 0.113 0.000 1.116 133 R CA 1.150 57.334 56.100 0.140 0.000 0.745 133 R CB -1.868 28.509 30.300 0.129 0.000 1.185 133 R HN 2.092 nan 8.270 nan 0.000 0.454 134 G N -0.613 108.248 108.800 0.102 0.000 2.189 134 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.267 134 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.267 134 G C 0.065 175.020 174.900 0.091 0.000 0.975 134 G CA 1.047 46.196 45.100 0.080 0.000 0.644 134 G HN 0.408 nan 8.290 nan 0.000 0.537 135 K N 1.418 121.897 120.400 0.132 0.000 2.164 135 K HA 0.514 4.833 4.320 -0.001 0.000 0.258 135 K C -2.581 174.079 176.600 0.100 0.000 0.951 135 K CA -2.144 54.220 56.287 0.128 0.000 0.844 135 K CB 2.153 34.775 32.500 0.203 0.000 1.099 135 K HN 0.004 nan 8.250 nan 0.000 0.435 136 P HA 0.049 nan 4.420 nan 0.000 0.267 136 P C -0.625 176.647 177.300 -0.047 0.000 1.205 136 P CA 0.070 63.178 63.100 0.014 0.000 0.765 136 P CB 0.418 32.106 31.700 -0.020 0.000 0.828 137 I N 3.263 123.812 120.570 -0.034 0.000 2.441 137 I HA 0.284 4.453 4.170 -0.001 0.000 0.295 137 I C 0.964 177.040 176.117 -0.068 0.000 0.994 137 I CA -0.957 60.271 61.300 -0.119 0.000 1.144 137 I CB 0.500 38.383 38.000 -0.195 0.000 1.314 137 I HN 0.417 nan 8.210 nan 0.000 0.445 138 H N 4.469 123.563 119.070 0.040 0.000 2.771 138 H HA 0.194 4.750 4.556 -0.001 0.000 0.364 138 H C 0.274 175.683 175.328 0.135 0.000 1.133 138 H CA 0.374 56.507 56.048 0.141 0.000 1.423 138 H CB 0.579 30.408 29.762 0.112 0.000 1.425 138 H HN 0.410 nan 8.280 nan 0.000 0.606 139 H N 0.785 120.074 119.070 0.364 0.000 2.509 139 H HA 0.111 4.667 4.556 -0.001 0.000 0.359 139 H C -0.723 174.804 175.328 0.331 0.000 1.253 139 H CA -0.159 56.099 56.048 0.349 0.000 1.373 139 H CB 1.096 31.036 29.762 0.297 0.000 1.555 139 H HN 0.381 nan 8.280 nan 0.000 0.586 140 F N 1.852 121.936 119.950 0.224 0.000 2.513 140 F HA 0.200 4.727 4.527 -0.001 0.000 0.358 140 F C -0.124 175.745 175.800 0.116 0.000 1.118 140 F CA -1.024 57.045 58.000 0.115 0.000 1.037 140 F CB -0.306 38.718 39.000 0.041 0.000 1.276 140 F HN 0.552 nan 8.300 nan 0.000 0.446 141 L N 6.031 127.151 121.223 -0.172 0.000 3.737 141 L HA -0.261 4.078 4.340 -0.001 0.000 0.418 141 L C 1.204 178.035 176.870 -0.065 0.000 1.216 141 L CA 0.872 55.574 54.840 -0.229 0.000 0.915 141 L CB -1.706 40.040 42.059 -0.522 0.000 1.834 141 L HN 1.134 nan 8.230 nan 0.000 0.943 142 G N -1.011 107.810 108.800 0.035 0.000 2.233 142 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.270 142 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.270 142 G C 0.691 175.647 174.900 0.093 0.000 1.011 142 G CA 1.494 46.625 45.100 0.051 0.000 0.762 142 G HN 0.738 nan 8.290 nan 0.000 0.511 143 T N -4.992 109.641 114.554 0.132 0.000 3.463 143 T HA 0.532 4.882 4.350 -0.001 0.000 0.203 143 T C 1.006 175.828 174.700 0.203 0.000 0.955 143 T CA 1.027 63.204 62.100 0.129 0.000 1.230 143 T CB 0.357 69.280 68.868 0.092 0.000 1.392 143 T HN 1.374 nan 8.240 nan 0.000 0.361 144 S N 1.716 117.535 115.700 0.197 0.000 3.634 144 S HA -0.100 4.369 4.470 -0.001 0.000 0.501 144 S C 0.695 175.349 174.600 0.091 0.000 0.789 144 S CA 0.634 58.932 58.200 0.163 0.000 1.378 144 S CB -1.576 61.767 63.200 0.238 0.000 0.896 144 S HN 1.187 nan 8.310 nan 0.000 0.703 145 T N -2.081 112.469 114.554 -0.008 0.000 3.069 145 T HA 0.321 4.670 4.350 -0.001 0.000 0.252 145 T C 0.316 175.120 174.700 0.172 0.000 1.053 145 T CA -0.097 62.008 62.100 0.008 0.000 0.964 145 T CB -0.094 68.768 68.868 -0.010 0.000 1.005 145 T HN 0.330 nan 8.240 nan 0.000 0.532 146 F N 3.058 123.077 119.950 0.116 0.000 2.733 146 F HA 0.692 5.218 4.527 -0.001 0.000 0.344 146 F C 0.726 176.633 175.800 0.178 0.000 1.179 146 F CA -1.508 56.629 58.000 0.227 0.000 1.316 146 F CB -0.975 38.111 39.000 0.143 0.000 1.577 146 F HN 0.193 nan 8.300 nan 0.000 0.591 147 S N -0.380 115.380 115.700 0.101 0.000 2.542 147 S HA 0.261 4.730 4.470 -0.001 0.000 0.276 147 S C 0.564 174.966 174.600 -0.331 0.000 1.148 147 S CA -0.525 57.671 58.200 -0.007 0.000 0.886 147 S CB 1.315 64.549 63.200 0.057 0.000 1.109 147 S HN 0.391 nan 8.310 nan 0.000 0.458 148 Q N 1.066 120.748 119.800 -0.195 0.000 2.170 148 Q HA -0.010 4.330 4.340 -0.001 0.000 0.203 148 Q C -0.616 175.026 176.000 -0.596 0.000 0.976 148 Q CA 1.490 57.060 55.803 -0.388 0.000 0.858 148 Q CB 0.043 28.794 28.738 0.022 0.000 0.907 148 Q HN 0.660 nan 8.270 nan 0.000 0.433 149 Y N -1.576 118.653 120.300 -0.118 0.000 2.512 149 Y HA 0.452 5.002 4.550 -0.001 0.000 0.348 149 Y C -0.079 175.854 175.900 0.056 0.000 0.990 149 Y CA -0.723 57.340 58.100 -0.062 0.000 1.033 149 Y CB 2.467 40.918 38.460 -0.014 0.000 1.259 149 Y HN -0.314 nan 8.280 nan 0.000 0.461 150 T N 1.229 115.875 114.554 0.153 0.000 2.864 150 T HA 0.769 5.119 4.350 -0.001 0.000 0.299 150 T C -1.947 172.786 174.700 0.056 0.000 1.166 150 T CA -0.559 61.654 62.100 0.189 0.000 1.007 150 T CB 1.195 70.200 68.868 0.227 0.000 1.219 150 T HN 0.338 nan 8.240 nan 0.000 0.506 151 V N 3.367 123.270 119.914 -0.018 0.000 2.487 151 V HA 0.747 4.866 4.120 -0.001 0.000 0.298 151 V C -0.043 176.072 176.094 0.035 0.000 1.028 151 V CA -0.639 61.649 62.300 -0.021 0.000 0.860 151 V CB 1.279 33.045 31.823 -0.095 0.000 0.991 151 V HN 0.851 nan 8.190 nan 0.000 0.427 152 V N 0.534 120.456 119.914 0.014 0.000 3.001 152 V HA 0.678 4.797 4.120 -0.001 0.000 0.314 152 V C -0.395 175.688 176.094 -0.019 0.000 1.099 152 V CA -0.870 61.435 62.300 0.007 0.000 0.989 152 V CB 2.186 34.020 31.823 0.019 0.000 1.040 152 V HN 0.725 nan 8.190 nan 0.000 0.434 153 D N 1.700 122.081 120.400 -0.033 0.000 2.399 153 D HA 0.073 4.713 4.640 -0.001 0.000 0.241 153 D C 0.907 177.200 176.300 -0.011 0.000 1.133 153 D CA 0.496 54.481 54.000 -0.024 0.000 0.890 153 D CB 1.926 42.701 40.800 -0.042 0.000 1.201 153 D HN 0.946 nan 8.370 nan 0.000 0.432 154 E N 1.580 121.787 120.200 0.012 0.000 2.160 154 E HA -0.195 4.155 4.350 -0.001 0.000 0.195 154 E C 1.930 178.524 176.600 -0.009 0.000 0.991 154 E CA 0.896 57.305 56.400 0.015 0.000 0.810 154 E CB -0.036 29.698 29.700 0.057 0.000 0.742 154 E HN 0.614 nan 8.360 nan 0.000 0.466 155 I N -1.936 118.618 120.570 -0.026 0.000 3.334 155 I HA 0.007 4.176 4.170 -0.001 0.000 0.282 155 I C 0.818 176.903 176.117 -0.052 0.000 1.313 155 I CA 0.616 61.891 61.300 -0.041 0.000 1.396 155 I CB 0.311 38.278 38.000 -0.055 0.000 1.054 155 I HN -0.119 nan 8.210 nan 0.000 0.495 156 S N 0.815 116.486 115.700 -0.048 0.000 2.624 156 S HA 0.454 4.923 4.470 -0.001 0.000 0.246 156 S C -0.153 174.419 174.600 -0.047 0.000 1.072 156 S CA -0.322 57.842 58.200 -0.060 0.000 1.045 156 S CB 0.573 63.742 63.200 -0.053 0.000 0.851 156 S HN 0.308 nan 8.310 nan 0.000 0.480 157 V N 1.000 120.892 119.914 -0.037 0.000 2.932 157 V HA 0.862 4.982 4.120 -0.001 0.000 0.307 157 V C -1.736 174.346 176.094 -0.021 0.000 1.147 157 V CA -0.600 61.683 62.300 -0.028 0.000 0.951 157 V CB 1.985 33.798 31.823 -0.016 0.000 1.031 157 V HN 0.291 nan 8.190 nan 0.000 0.426 158 A N 5.132 127.943 122.820 -0.016 0.000 2.371 158 A HA 0.735 5.055 4.320 -0.001 0.000 0.311 158 A C -0.662 176.922 177.584 -0.001 0.000 1.068 158 A CA -0.767 51.268 52.037 -0.005 0.000 0.744 158 A CB 1.470 20.471 19.000 0.003 0.000 1.239 158 A HN 0.898 nan 8.150 nan 0.000 0.435 159 K N 2.835 123.236 120.400 0.002 0.000 2.339 159 K HA 0.472 4.792 4.320 -0.001 0.000 0.286 159 K C -0.305 176.299 176.600 0.006 0.000 1.050 159 K CA -0.084 56.204 56.287 0.002 0.000 0.956 159 K CB 0.123 32.625 32.500 0.003 0.000 0.990 159 K HN 0.702 nan 8.250 nan 0.000 0.475 160 I N -0.581 119.993 120.570 0.006 0.000 3.170 160 I HA 0.382 4.551 4.170 -0.001 0.000 0.312 160 I C -0.270 175.853 176.117 0.009 0.000 1.085 160 I CA -1.224 60.082 61.300 0.011 0.000 0.999 160 I CB 1.349 39.357 38.000 0.012 0.000 1.233 160 I HN 0.489 nan 8.210 nan 0.000 0.467 161 D N 1.930 122.338 120.400 0.013 0.000 2.531 161 D HA 0.021 4.661 4.640 -0.001 0.000 0.239 161 D C 1.114 177.419 176.300 0.008 0.000 1.144 161 D CA 0.755 54.761 54.000 0.010 0.000 0.869 161 D CB 1.691 42.499 40.800 0.015 0.000 1.160 161 D HN 0.737 nan 8.370 nan 0.000 0.484 162 A N 3.972 126.795 122.820 0.004 0.000 2.024 162 A HA -0.053 4.267 4.320 -0.001 0.000 0.220 162 A C 1.867 179.453 177.584 0.003 0.000 1.164 162 A CA 1.760 53.798 52.037 0.002 0.000 0.643 162 A CB -0.173 18.827 19.000 -0.000 0.000 0.806 162 A HN 0.622 nan 8.150 nan 0.000 0.451 163 A N 0.112 122.934 122.820 0.004 0.000 2.345 163 A HA 0.411 4.730 4.320 -0.001 0.000 0.225 163 A C 1.139 178.734 177.584 0.018 0.000 1.243 163 A CA 0.529 52.569 52.037 0.005 0.000 0.875 163 A CB -0.593 18.404 19.000 -0.004 0.000 0.929 163 A HN 0.627 nan 8.150 nan 0.000 0.502 164 S N 1.344 117.060 115.700 0.028 0.000 2.576 164 S HA 0.419 4.889 4.470 -0.001 0.000 0.276 164 S C -2.709 171.919 174.600 0.047 0.000 1.339 164 S CA -1.306 56.928 58.200 0.056 0.000 1.039 164 S CB 0.437 63.675 63.200 0.063 0.000 0.902 164 S HN 0.242 nan 8.310 nan 0.000 0.516 165 P HA 0.220 nan 4.420 nan 0.000 0.273 165 P C 0.512 177.818 177.300 0.010 0.000 1.428 165 P CA -0.364 62.768 63.100 0.052 0.000 0.995 165 P CB 0.302 32.059 31.700 0.095 0.000 1.286 166 L N 2.452 123.677 121.223 0.003 0.000 2.191 166 L HA -0.151 4.189 4.340 -0.001 0.000 0.212 166 L C 2.361 179.225 176.870 -0.010 0.000 1.103 166 L CA 1.274 56.108 54.840 -0.010 0.000 0.769 166 L CB -0.659 41.398 42.059 -0.003 0.000 0.908 166 L HN 0.353 nan 8.230 nan 0.000 0.438 167 E N 0.942 121.143 120.200 0.001 0.000 2.418 167 E HA -0.185 4.164 4.350 -0.001 0.000 0.197 167 E C 1.394 177.979 176.600 -0.024 0.000 1.026 167 E CA 1.007 57.410 56.400 0.005 0.000 0.862 167 E CB 0.109 29.819 29.700 0.016 0.000 0.799 167 E HN 0.477 nan 8.360 nan 0.000 0.518 168 K N 0.322 120.682 120.400 -0.066 0.000 2.273 168 K HA 0.069 4.388 4.320 -0.001 0.000 0.206 168 K C 2.145 178.580 176.600 -0.276 0.000 1.072 168 K CA 0.814 57.007 56.287 -0.158 0.000 0.953 168 K CB 0.295 32.693 32.500 -0.170 0.000 1.043 168 K HN 0.071 nan 8.250 nan 0.000 0.477 169 V N 0.702 120.441 119.914 -0.292 0.000 3.078 169 V HA -0.188 3.931 4.120 -0.001 0.000 0.265 169 V C 2.255 178.280 176.094 -0.116 0.000 1.122 169 V CA 1.244 63.374 62.300 -0.284 0.000 1.141 169 V CB -1.627 30.065 31.823 -0.218 0.000 0.735 169 V HN 0.468 nan 8.190 nan 0.000 0.498 170 C N 0.015 119.276 119.300 -0.064 0.000 2.411 170 C HA -0.099 4.361 4.460 -0.001 0.000 0.279 170 C C 2.441 177.444 174.990 0.022 0.000 1.288 170 C CA 0.750 59.765 59.018 -0.005 0.000 1.764 170 C CB -1.945 25.804 27.740 0.016 0.000 1.974 170 C HN 0.567 nan 8.230 nan 0.000 0.498 171 L N 0.610 121.832 121.223 -0.001 0.000 2.353 171 L HA -0.060 4.279 4.340 -0.001 0.000 0.220 171 L C 2.600 179.556 176.870 0.142 0.000 1.133 171 L CA 1.267 56.143 54.840 0.060 0.000 0.798 171 L CB -0.550 41.527 42.059 0.030 0.000 0.922 171 L HN 0.367 nan 8.230 nan 0.000 0.445 172 I N -0.193 120.439 120.570 0.103 0.000 2.830 172 I HA -0.121 4.048 4.170 -0.001 0.000 0.263 172 I C 2.389 178.687 176.117 0.302 0.000 1.230 172 I CA 0.854 62.269 61.300 0.191 0.000 1.480 172 I CB -0.426 37.634 38.000 0.100 0.000 1.095 172 I HN 0.224 nan 8.210 nan 0.000 0.455 173 G N -0.804 108.142 108.800 0.242 0.000 2.534 173 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.217 173 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.217 173 G C 1.166 176.342 174.900 0.461 0.000 1.128 173 G CA 0.886 46.139 45.100 0.256 0.000 0.784 173 G HN 0.486 nan 8.290 nan 0.000 0.542 174 C N -2.428 117.170 119.300 0.497 0.000 3.292 174 C HA 0.476 4.936 4.460 -0.001 0.000 0.171 174 C C 2.878 178.141 174.990 0.455 0.000 2.630 174 C CA 1.521 60.929 59.018 0.649 0.000 0.971 174 C CB -0.400 27.619 27.740 0.465 0.000 1.277 174 C HN 0.379 nan 8.230 nan 0.000 0.698 175 G N 0.950 109.920 108.800 0.284 0.000 2.672 175 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.218 175 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.218 175 G C 1.346 176.334 174.900 0.148 0.000 1.238 175 G CA 1.740 46.957 45.100 0.196 0.000 0.791 175 G HN 0.638 nan 8.290 nan 0.000 0.606 176 F N 2.087 122.063 119.950 0.042 0.000 2.046 176 F HA -0.149 4.378 4.527 -0.001 0.000 0.297 176 F C 3.048 178.813 175.800 -0.058 0.000 1.123 176 F CA 2.260 60.231 58.000 -0.048 0.000 1.199 176 F CB -0.594 38.316 39.000 -0.149 0.000 0.972 176 F HN 0.176 nan 8.300 nan 0.000 0.474 177 S N -0.247 115.390 115.700 -0.106 0.000 2.370 177 S HA -0.222 4.247 4.470 -0.001 0.000 0.226 177 S C 1.940 176.412 174.600 -0.214 0.000 1.033 177 S CA 1.798 59.835 58.200 -0.272 0.000 1.011 177 S CB -0.873 62.088 63.200 -0.399 0.000 0.852 177 S HN 0.531 nan 8.310 nan 0.000 0.457 178 T N 1.706 116.199 114.554 -0.102 0.000 2.595 178 T HA -0.096 4.253 4.350 -0.001 0.000 0.264 178 T C 2.094 176.735 174.700 -0.098 0.000 1.058 178 T CA 1.536 63.629 62.100 -0.011 0.000 1.166 178 T CB -1.100 67.880 68.868 0.186 0.000 0.863 178 T HN 0.550 nan 8.240 nan 0.000 0.415 179 G N -0.229 108.492 108.800 -0.131 0.000 2.459 179 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.217 179 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.217 179 G C 1.412 176.141 174.900 -0.284 0.000 1.183 179 G CA 0.945 45.934 45.100 -0.185 0.000 0.776 179 G HN 0.498 nan 8.290 nan 0.000 0.552 180 Y N 1.840 121.792 120.300 -0.580 0.000 2.128 180 Y HA -0.100 4.449 4.550 -0.001 0.000 0.284 180 Y C 2.889 178.577 175.900 -0.354 0.000 1.154 180 Y CA 1.881 59.627 58.100 -0.590 0.000 1.149 180 Y CB -0.541 37.262 38.460 -1.094 0.000 0.976 180 Y HN 0.145 nan 8.280 nan 0.000 0.505 181 G N -1.780 106.920 108.800 -0.166 0.000 2.408 181 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.217 181 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.217 181 G C 1.871 176.533 174.900 -0.396 0.000 1.150 181 G CA 0.936 45.753 45.100 -0.471 0.000 0.776 181 G HN 0.418 nan 8.290 nan 0.000 0.542 182 S N 0.884 116.430 115.700 -0.258 0.000 2.370 182 S HA -0.068 4.401 4.470 -0.001 0.000 0.226 182 S C 2.737 177.313 174.600 -0.039 0.000 1.033 182 S CA 1.348 59.485 58.200 -0.105 0.000 1.011 182 S CB -0.293 62.893 63.200 -0.023 0.000 0.852 182 S HN 0.593 nan 8.310 nan 0.000 0.457 183 A N 0.635 123.285 122.820 -0.283 0.000 1.855 183 A HA 0.047 4.366 4.320 -0.001 0.000 0.213 183 A C 2.297 179.716 177.584 -0.274 0.000 1.195 183 A CA 1.299 53.153 52.037 -0.304 0.000 0.610 183 A CB -0.708 17.963 19.000 -0.547 0.000 0.837 183 A HN 0.344 nan 8.150 nan 0.000 0.444 184 V N -0.303 119.379 119.914 -0.387 0.000 2.649 184 V HA -0.070 4.049 4.120 -0.001 0.000 0.248 184 V C 2.377 178.324 176.094 -0.245 0.000 1.054 184 V CA 2.171 64.267 62.300 -0.340 0.000 1.073 184 V CB -0.289 31.272 31.823 -0.437 0.000 0.699 184 V HN 0.667 nan 8.190 nan 0.000 0.463 185 K N -0.621 119.609 120.400 -0.283 0.000 2.262 185 K HA 0.053 4.372 4.320 -0.001 0.000 0.200 185 K C 1.922 178.416 176.600 -0.177 0.000 1.058 185 K CA 0.696 56.829 56.287 -0.256 0.000 0.974 185 K CB 0.531 32.751 32.500 -0.466 0.000 0.910 185 K HN 0.204 nan 8.250 nan 0.000 0.484 186 V N 1.286 121.104 119.914 -0.161 0.000 2.283 186 V HA -0.050 4.070 4.120 -0.001 0.000 0.239 186 V C 2.361 178.451 176.094 -0.007 0.000 1.035 186 V CA 1.930 64.187 62.300 -0.073 0.000 1.018 186 V CB -0.381 31.412 31.823 -0.051 0.000 0.658 186 V HN 0.435 nan 8.190 nan 0.000 0.459 187 A N -1.112 121.729 122.820 0.036 0.000 1.969 187 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 187 A C 1.230 178.786 177.584 -0.048 0.000 1.169 187 A CA 1.138 53.213 52.037 0.064 0.000 0.635 187 A CB -0.396 18.681 19.000 0.129 0.000 0.810 187 A HN 0.617 nan 8.150 nan 0.000 0.445 188 K N -0.899 119.413 120.400 -0.145 0.000 3.393 188 K HA -0.107 4.213 4.320 -0.001 0.000 0.272 188 K C -0.492 175.863 176.600 -0.409 0.000 1.004 188 K CA 0.294 56.472 56.287 -0.181 0.000 0.764 188 K CB -2.109 30.359 32.500 -0.053 0.000 1.373 188 K HN 0.249 nan 8.250 nan 0.000 0.458 189 V N 1.528 121.052 119.914 -0.649 0.000 2.720 189 V HA -0.055 4.065 4.120 -0.001 0.000 0.307 189 V C 1.345 177.184 176.094 -0.425 0.000 1.071 189 V CA 0.977 62.682 62.300 -0.990 0.000 1.199 189 V CB 0.867 32.345 31.823 -0.575 0.000 0.900 189 V HN 0.557 nan 8.190 nan 0.000 0.494 190 T N 2.761 117.194 114.554 -0.201 0.000 2.944 190 T HA 0.427 4.776 4.350 -0.001 0.000 0.284 190 T C -0.294 174.431 174.700 0.042 0.000 1.010 190 T CA -0.778 61.337 62.100 0.025 0.000 1.025 190 T CB 1.351 70.317 68.868 0.163 0.000 1.079 190 T HN 0.637 nan 8.240 nan 0.000 0.516 191 Q N -0.042 119.776 119.800 0.029 0.000 2.311 191 Q HA 0.378 4.717 4.340 -0.001 0.000 0.272 191 Q C 1.365 177.394 176.000 0.047 0.000 1.012 191 Q CA 1.209 57.029 55.803 0.028 0.000 0.891 191 Q CB 0.013 28.763 28.738 0.019 0.000 1.201 191 Q HN 1.266 nan 8.270 nan 0.000 0.391 192 G N 2.317 111.146 108.800 0.048 0.000 2.179 192 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.260 192 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.260 192 G C 0.158 175.103 174.900 0.076 0.000 0.977 192 G CA 0.425 45.555 45.100 0.050 0.000 0.641 192 G HN 0.826 nan 8.290 nan 0.000 0.533 193 S N -0.644 115.130 115.700 0.122 0.000 2.634 193 S HA 0.665 5.134 4.470 -0.001 0.000 0.261 193 S C 0.122 174.819 174.600 0.163 0.000 1.271 193 S CA 0.597 58.908 58.200 0.185 0.000 0.985 193 S CB 1.711 65.144 63.200 0.389 0.000 0.968 193 S HN 0.584 nan 8.310 nan 0.000 0.568 194 T N 1.084 115.742 114.554 0.173 0.000 2.770 194 T HA 0.550 4.899 4.350 -0.001 0.000 0.283 194 T C -0.605 174.215 174.700 0.200 0.000 0.988 194 T CA -0.451 61.732 62.100 0.138 0.000 0.957 194 T CB 0.137 69.055 68.868 0.082 0.000 0.930 194 T HN 0.763 nan 8.240 nan 0.000 0.443 195 C N 2.742 122.161 119.300 0.198 0.000 2.493 195 C HA 0.945 5.404 4.460 -0.001 0.000 0.326 195 C C 0.352 175.456 174.990 0.189 0.000 1.200 195 C CA -0.844 58.339 59.018 0.274 0.000 1.739 195 C CB 0.845 28.778 27.740 0.321 0.000 2.300 195 C HN 0.998 nan 8.230 nan 0.000 0.500 196 A N 1.875 124.835 122.820 0.233 0.000 2.335 196 A HA 0.758 5.077 4.320 -0.001 0.000 0.304 196 A C -1.133 176.615 177.584 0.273 0.000 1.118 196 A CA -0.266 51.855 52.037 0.139 0.000 0.757 196 A CB 0.823 19.878 19.000 0.092 0.000 1.188 196 A HN 0.726 nan 8.150 nan 0.000 0.460 197 V N 3.155 123.144 119.914 0.124 0.000 2.350 197 V HA 0.362 4.482 4.120 -0.001 0.000 0.285 197 V C -1.117 175.034 176.094 0.094 0.000 1.014 197 V CA -0.249 62.183 62.300 0.219 0.000 0.831 197 V CB 0.669 32.556 31.823 0.106 0.000 1.000 197 V HN 0.715 nan 8.190 nan 0.000 0.433 198 F N 3.226 123.272 119.950 0.159 0.000 2.390 198 F HA 0.685 5.211 4.527 -0.001 0.000 0.361 198 F C 0.972 176.848 175.800 0.128 0.000 1.124 198 F CA 0.029 58.107 58.000 0.131 0.000 1.149 198 F CB 1.263 40.335 39.000 0.119 0.000 1.160 198 F HN 0.734 nan 8.300 nan 0.000 0.501 199 G N 4.228 113.166 108.800 0.231 0.000 3.448 199 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.685 199 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.685 199 G C -0.901 174.084 174.900 0.141 0.000 1.151 199 G CA -1.131 44.080 45.100 0.185 0.000 1.023 199 G HN 0.663 nan 8.290 nan 0.000 0.499 200 L N 2.751 124.053 121.223 0.131 0.000 3.096 200 L HA 0.504 4.844 4.340 -0.001 0.000 0.247 200 L C 1.486 178.412 176.870 0.095 0.000 1.321 200 L CA 0.045 54.956 54.840 0.117 0.000 1.044 200 L CB 0.290 42.442 42.059 0.154 0.000 1.434 200 L HN 0.728 nan 8.230 nan 0.000 0.533 201 G N -0.572 108.279 108.800 0.085 0.000 2.543 201 G HA2 0.373 4.333 3.960 -0.001 0.000 0.267 201 G HA3 0.373 4.333 3.960 -0.001 0.000 0.267 201 G C 1.023 175.964 174.900 0.069 0.000 1.406 201 G CA 0.167 45.308 45.100 0.069 0.000 1.048 201 G HN 0.255 nan 8.290 nan 0.000 0.548 202 G N -1.217 107.622 108.800 0.064 0.000 2.469 202 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.219 202 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.219 202 G C 1.590 176.535 174.900 0.076 0.000 1.150 202 G CA 1.600 46.745 45.100 0.075 0.000 0.763 202 G HN 0.420 nan 8.290 nan 0.000 0.561 203 V N 1.287 121.243 119.914 0.070 0.000 2.379 203 V HA 0.023 4.143 4.120 -0.001 0.000 0.245 203 V C 3.119 179.228 176.094 0.025 0.000 1.044 203 V CA 1.736 64.068 62.300 0.053 0.000 1.036 203 V CB -0.985 30.882 31.823 0.073 0.000 0.664 203 V HN 0.425 nan 8.190 nan 0.000 0.453 204 G N 0.165 108.994 108.800 0.049 0.000 2.418 204 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.217 204 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.217 204 G C 1.592 176.501 174.900 0.015 0.000 1.158 204 G CA 0.897 46.021 45.100 0.040 0.000 0.771 204 G HN 0.466 nan 8.290 nan 0.000 0.545 205 L N 0.845 122.095 121.223 0.044 0.000 2.093 205 L HA -0.068 4.271 4.340 -0.001 0.000 0.208 205 L C 3.144 180.043 176.870 0.049 0.000 1.085 205 L CA 1.177 56.050 54.840 0.056 0.000 0.755 205 L CB -0.309 41.801 42.059 0.084 0.000 0.904 205 L HN 0.161 nan 8.230 nan 0.000 0.435 206 S N -0.595 115.126 115.700 0.035 0.000 2.383 206 S HA -0.119 4.350 4.470 -0.001 0.000 0.227 206 S C 2.069 176.602 174.600 -0.111 0.000 1.026 206 S CA 0.957 59.153 58.200 -0.008 0.000 0.981 206 S CB -0.188 62.953 63.200 -0.098 0.000 0.818 206 S HN 0.152 nan 8.310 nan 0.000 0.472 207 V N 2.298 122.109 119.914 -0.173 0.000 2.295 207 V HA -0.183 3.937 4.120 -0.001 0.000 0.246 207 V C 2.090 178.007 176.094 -0.296 0.000 1.049 207 V CA 1.577 63.664 62.300 -0.354 0.000 1.024 207 V CB -0.657 30.896 31.823 -0.450 0.000 0.648 207 V HN 0.451 nan 8.190 nan 0.000 0.447 208 I N -0.786 119.695 120.570 -0.147 0.000 2.208 208 I HA -0.347 3.822 4.170 -0.001 0.000 0.245 208 I C 2.542 178.639 176.117 -0.033 0.000 1.097 208 I CA 1.911 63.163 61.300 -0.079 0.000 1.363 208 I CB -0.320 37.672 38.000 -0.014 0.000 1.051 208 I HN 0.288 nan 8.210 nan 0.000 0.413 209 M N 0.127 119.750 119.600 0.039 0.000 2.082 209 M HA -0.188 4.292 4.480 -0.001 0.000 0.258 209 M C 2.331 178.695 176.300 0.107 0.000 1.069 209 M CA 2.241 57.634 55.300 0.155 0.000 1.102 209 M CB -0.885 31.911 32.600 0.327 0.000 1.336 209 M HN 0.390 nan 8.290 nan 0.000 0.404 210 G N -1.008 107.730 108.800 -0.104 0.000 2.421 210 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.217 210 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.217 210 G C 1.469 176.165 174.900 -0.340 0.000 1.143 210 G CA 0.759 45.543 45.100 -0.526 0.000 0.784 210 G HN 0.467 nan 8.290 nan 0.000 0.541 211 C N 0.089 119.239 119.300 -0.250 0.000 2.446 211 C HA 0.071 4.530 4.460 -0.001 0.000 0.277 211 C C 2.714 177.654 174.990 -0.084 0.000 1.275 211 C CA 1.177 60.095 59.018 -0.167 0.000 1.727 211 C CB -0.499 27.174 27.740 -0.111 0.000 2.010 211 C HN 0.578 nan 8.230 nan 0.000 0.486 212 K N 1.250 121.625 120.400 -0.041 0.000 2.097 212 K HA -0.070 4.249 4.320 -0.001 0.000 0.205 212 K C 2.029 178.641 176.600 0.021 0.000 1.050 212 K CA 1.464 57.756 56.287 0.008 0.000 0.938 212 K CB -0.248 32.275 32.500 0.039 0.000 0.718 212 K HN 0.389 nan 8.250 nan 0.000 0.442 213 A N 0.786 123.622 122.820 0.026 0.000 1.969 213 A HA 0.022 4.341 4.320 -0.001 0.000 0.218 213 A C 2.165 179.745 177.584 -0.008 0.000 1.169 213 A CA 1.447 53.517 52.037 0.054 0.000 0.635 213 A CB -0.506 18.579 19.000 0.141 0.000 0.810 213 A HN 0.445 nan 8.150 nan 0.000 0.445 214 A N -1.742 121.032 122.820 -0.077 0.000 2.206 214 A HA 0.402 4.721 4.320 -0.001 0.000 0.211 214 A C 1.716 179.274 177.584 -0.043 0.000 1.158 214 A CA 1.224 53.208 52.037 -0.088 0.000 0.761 214 A CB -0.810 18.092 19.000 -0.163 0.000 0.801 214 A HN 1.853 nan 8.150 nan 0.000 0.473 215 G N -1.820 106.969 108.800 -0.019 0.000 2.130 215 G HA2 0.141 4.101 3.960 -0.001 0.000 0.216 215 G HA3 0.141 4.101 3.960 -0.001 0.000 0.216 215 G C 0.390 175.298 174.900 0.013 0.000 0.999 215 G CA 0.186 45.289 45.100 0.004 0.000 0.686 215 G HN 1.576 nan 8.290 nan 0.000 0.515 216 A N -0.222 122.604 122.820 0.009 0.000 2.561 216 A HA 0.675 4.994 4.320 -0.001 0.000 0.234 216 A C 1.691 179.300 177.584 0.042 0.000 1.055 216 A CA 1.197 53.258 52.037 0.040 0.000 0.756 216 A CB 0.391 19.421 19.000 0.049 0.000 0.986 216 A HN 1.843 nan 8.150 nan 0.000 0.505 217 A N 2.890 125.742 122.820 0.053 0.000 1.984 217 A HA 0.209 4.528 4.320 -0.001 0.000 0.214 217 A C 1.191 178.797 177.584 0.037 0.000 1.173 217 A CA 0.801 52.862 52.037 0.040 0.000 0.673 217 A CB 0.085 19.108 19.000 0.039 0.000 0.830 217 A HN 0.789 nan 8.150 nan 0.000 0.453 218 R N -1.290 119.239 120.500 0.047 0.000 2.686 218 R HA 0.724 5.063 4.340 -0.001 0.000 0.283 218 R C -1.768 174.561 176.300 0.048 0.000 0.978 218 R CA -0.370 55.752 56.100 0.037 0.000 0.897 218 R CB 1.942 32.261 30.300 0.031 0.000 1.192 218 R HN 0.204 nan 8.270 nan 0.000 0.457 219 I N 4.139 124.725 120.570 0.027 0.000 2.540 219 I HA 0.308 4.477 4.170 -0.001 0.000 0.280 219 I C -0.784 175.328 176.117 -0.007 0.000 1.083 219 I CA -0.351 60.966 61.300 0.029 0.000 1.080 219 I CB 1.713 39.725 38.000 0.020 0.000 1.205 219 I HN 0.427 nan 8.210 nan 0.000 0.459 220 I N 5.198 125.760 120.570 -0.014 0.000 2.304 220 I HA 0.419 4.588 4.170 -0.001 0.000 0.291 220 I C 0.926 176.977 176.117 -0.111 0.000 1.018 220 I CA -0.262 60.992 61.300 -0.077 0.000 1.260 220 I CB 1.282 39.228 38.000 -0.090 0.000 1.390 220 I HN 0.570 nan 8.210 nan 0.000 0.475 221 G N 5.641 114.355 108.800 -0.145 0.000 2.377 221 G HA2 0.563 4.522 3.960 -0.001 0.000 0.299 221 G HA3 0.563 4.522 3.960 -0.001 0.000 0.299 221 G C -0.696 174.086 174.900 -0.196 0.000 1.150 221 G CA -0.286 44.737 45.100 -0.128 0.000 0.847 221 G HN 0.368 nan 8.290 nan 0.000 0.501 222 V N 2.899 122.712 119.914 -0.168 0.000 2.483 222 V HA 0.528 4.647 4.120 -0.001 0.000 0.297 222 V C -0.876 175.265 176.094 0.078 0.000 1.027 222 V CA -0.735 61.462 62.300 -0.170 0.000 0.855 222 V CB 1.672 33.123 31.823 -0.620 0.000 0.995 222 V HN 0.800 nan 8.190 nan 0.000 0.424 223 D N 2.617 123.191 120.400 0.290 0.000 2.736 223 D HA 0.378 5.018 4.640 -0.001 0.000 0.223 223 D C 0.585 177.016 176.300 0.219 0.000 1.231 223 D CA -0.488 53.669 54.000 0.263 0.000 0.818 223 D CB 2.649 43.613 40.800 0.274 0.000 1.587 223 D HN 0.498 nan 8.370 nan 0.000 0.463 224 I N 0.030 120.674 120.570 0.124 0.000 3.428 224 I HA 0.200 4.370 4.170 -0.001 0.000 0.286 224 I C 0.490 176.591 176.117 -0.026 0.000 1.287 224 I CA 0.136 61.482 61.300 0.077 0.000 1.396 224 I CB -0.132 37.914 38.000 0.078 0.000 1.062 224 I HN 0.087 nan 8.210 nan 0.000 0.471 225 N N 2.625 121.270 118.700 -0.092 0.000 2.609 225 N HA 0.137 4.876 4.740 -0.001 0.000 0.234 225 N C 1.101 176.320 175.510 -0.486 0.000 1.001 225 N CA -0.450 52.488 53.050 -0.186 0.000 0.926 225 N CB 0.699 39.125 38.487 -0.102 0.000 1.130 225 N HN 0.301 nan 8.380 nan 0.000 0.510 226 K N 2.008 122.035 120.400 -0.621 0.000 2.442 226 K HA -0.071 4.249 4.320 -0.001 0.000 0.198 226 K C 0.060 176.234 176.600 -0.710 0.000 1.042 226 K CA 0.842 56.411 56.287 -1.196 0.000 0.958 226 K CB 0.270 32.412 32.500 -0.597 0.000 0.766 226 K HN 0.394 nan 8.250 nan 0.000 0.474 227 D N 1.609 121.799 120.400 -0.350 0.000 2.310 227 D HA -0.086 4.553 4.640 -0.001 0.000 0.212 227 D C 1.245 177.475 176.300 -0.117 0.000 0.965 227 D CA 0.789 54.689 54.000 -0.166 0.000 0.879 227 D CB 0.135 40.880 40.800 -0.093 0.000 0.921 227 D HN 0.216 nan 8.370 nan 0.000 0.510 228 K N 0.069 120.368 120.400 -0.168 0.000 2.432 228 K HA 0.005 4.324 4.320 -0.001 0.000 0.196 228 K C 1.633 178.334 176.600 0.169 0.000 1.038 228 K CA 0.076 56.361 56.287 -0.004 0.000 0.986 228 K CB -0.160 32.352 32.500 0.021 0.000 0.782 228 K HN 0.177 nan 8.250 nan 0.000 0.485 229 F N 1.453 121.418 119.950 0.025 0.000 2.146 229 F HA -0.053 4.473 4.527 -0.001 0.000 0.298 229 F C 2.472 178.285 175.800 0.022 0.000 1.096 229 F CA 0.357 58.370 58.000 0.021 0.000 1.275 229 F CB -1.386 37.625 39.000 0.020 0.000 1.008 229 F HN -0.021 nan 8.300 nan 0.000 0.480 230 A N 0.084 123.030 122.820 0.209 0.000 1.883 230 A HA -0.271 4.048 4.320 -0.001 0.000 0.217 230 A C 2.256 179.899 177.584 0.098 0.000 1.186 230 A CA 2.229 54.340 52.037 0.123 0.000 0.624 230 A CB -0.741 18.309 19.000 0.083 0.000 0.822 230 A HN 0.221 nan 8.150 nan 0.000 0.444 231 K N 0.153 120.609 120.400 0.093 0.000 2.097 231 K HA 0.040 4.360 4.320 -0.001 0.000 0.206 231 K C 1.969 178.621 176.600 0.087 0.000 1.049 231 K CA 1.608 57.943 56.287 0.080 0.000 0.933 231 K CB -0.647 31.897 32.500 0.073 0.000 0.717 231 K HN 0.336 nan 8.250 nan 0.000 0.442 232 A N 0.899 123.784 122.820 0.109 0.000 1.908 232 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 232 A C 1.995 179.616 177.584 0.061 0.000 1.181 232 A CA 1.929 54.021 52.037 0.091 0.000 0.627 232 A CB -0.460 18.609 19.000 0.115 0.000 0.818 232 A HN 0.372 nan 8.150 nan 0.000 0.445 233 K N -0.747 119.689 120.400 0.060 0.000 2.097 233 K HA -0.152 4.167 4.320 -0.001 0.000 0.205 233 K C 2.108 178.733 176.600 0.042 0.000 1.050 233 K CA 1.342 57.651 56.287 0.037 0.000 0.938 233 K CB -0.126 32.395 32.500 0.035 0.000 0.718 233 K HN 0.685 nan 8.250 nan 0.000 0.442 234 E N 0.799 121.030 120.200 0.052 0.000 2.085 234 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 234 E C 1.560 178.194 176.600 0.056 0.000 0.994 234 E CA 1.534 57.964 56.400 0.051 0.000 0.801 234 E CB 0.181 29.913 29.700 0.053 0.000 0.743 234 E HN 0.215 nan 8.360 nan 0.000 0.453 235 V N -3.516 116.437 119.914 0.065 0.000 3.646 235 V HA 0.418 4.537 4.120 -0.001 0.000 0.277 235 V C 1.022 177.156 176.094 0.067 0.000 1.274 235 V CA 0.716 63.062 62.300 0.076 0.000 1.164 235 V CB 0.330 32.209 31.823 0.094 0.000 0.926 235 V HN 0.345 nan 8.190 nan 0.000 0.442 236 G N -0.674 108.155 108.800 0.048 0.000 2.672 236 G HA2 0.094 4.053 3.960 -0.001 0.000 0.197 236 G HA3 0.094 4.053 3.960 -0.001 0.000 0.197 236 G C 0.432 175.344 174.900 0.021 0.000 0.995 236 G CA -0.034 45.088 45.100 0.037 0.000 0.754 236 G HN 1.359 nan 8.290 nan 0.000 0.505 237 A N 1.236 124.065 122.820 0.015 0.000 2.520 237 A HA 0.560 4.879 4.320 -0.001 0.000 0.245 237 A C 1.647 179.223 177.584 -0.014 0.000 1.072 237 A CA 1.589 53.621 52.037 -0.007 0.000 0.761 237 A CB 0.267 19.253 19.000 -0.024 0.000 1.004 237 A HN 1.236 nan 8.150 nan 0.000 0.499 238 T N 0.105 114.647 114.554 -0.020 0.000 3.035 238 T HA 0.225 4.574 4.350 -0.001 0.000 0.259 238 T C 0.392 175.068 174.700 -0.040 0.000 1.078 238 T CA 1.084 63.173 62.100 -0.018 0.000 1.132 238 T CB -0.107 68.757 68.868 -0.007 0.000 0.900 238 T HN 0.726 nan 8.240 nan 0.000 0.480 239 E N -1.115 119.041 120.200 -0.072 0.000 2.392 239 E HA 0.618 4.967 4.350 -0.001 0.000 0.279 239 E C -1.804 174.669 176.600 -0.211 0.000 0.964 239 E CA -0.889 55.442 56.400 -0.114 0.000 0.777 239 E CB 2.313 31.959 29.700 -0.090 0.000 1.249 239 E HN 0.160 nan 8.360 nan 0.000 0.449 240 C N 1.520 120.613 119.300 -0.345 0.000 2.547 240 C HA 0.763 5.222 4.460 -0.001 0.000 0.313 240 C C -0.859 173.745 174.990 -0.643 0.000 1.191 240 C CA -0.685 57.923 59.018 -0.684 0.000 1.474 240 C CB 0.989 27.923 27.740 -1.343 0.000 2.081 240 C HN 0.543 nan 8.230 nan 0.000 0.476 241 V N 1.324 120.950 119.914 -0.479 0.000 2.735 241 V HA 0.700 4.819 4.120 -0.001 0.000 0.310 241 V C -0.823 175.367 176.094 0.159 0.000 1.061 241 V CA -0.466 61.776 62.300 -0.097 0.000 0.913 241 V CB 1.912 33.723 31.823 -0.020 0.000 1.005 241 V HN 0.817 nan 8.190 nan 0.000 0.428 242 N N 4.335 123.270 118.700 0.391 0.000 2.446 242 N HA 0.534 5.273 4.740 -0.001 0.000 0.265 242 N C -1.959 173.772 175.510 0.369 0.000 0.975 242 N CA -2.372 50.925 53.050 0.413 0.000 0.928 242 N CB 2.289 40.999 38.487 0.371 0.000 1.160 242 N HN 0.352 nan 8.380 nan 0.000 0.495 243 P HA -0.151 nan 4.420 nan 0.000 0.217 243 P C 0.660 178.125 177.300 0.275 0.000 1.148 243 P CA 1.443 64.711 63.100 0.281 0.000 0.828 243 P CB 0.356 32.167 31.700 0.186 0.000 0.783 244 Q N -1.018 118.893 119.800 0.185 0.000 2.364 244 Q HA -0.121 4.218 4.340 -0.001 0.000 0.207 244 Q C 1.120 177.162 176.000 0.070 0.000 0.970 244 Q CA 0.861 56.732 55.803 0.114 0.000 0.888 244 Q CB -0.411 28.372 28.738 0.074 0.000 0.951 244 Q HN 0.312 nan 8.270 nan 0.000 0.469 245 D N -0.740 119.680 120.400 0.034 0.000 2.347 245 D HA -0.025 4.615 4.640 -0.001 0.000 0.215 245 D C -0.409 175.681 176.300 -0.350 0.000 0.976 245 D CA 0.715 54.603 54.000 -0.186 0.000 0.884 245 D CB 0.202 40.791 40.800 -0.352 0.000 0.915 245 D HN 0.171 nan 8.370 nan 0.000 0.526 246 Y N -0.048 120.274 120.300 0.037 0.000 2.457 246 Y HA 0.322 4.871 4.550 -0.001 0.000 0.333 246 Y C 1.531 177.447 175.900 0.027 0.000 1.119 246 Y CA -0.756 57.362 58.100 0.029 0.000 1.143 246 Y CB 1.577 40.054 38.460 0.029 0.000 1.230 246 Y HN -0.428 nan 8.280 nan 0.000 0.469 247 K N 0.993 121.503 120.400 0.183 0.000 2.379 247 K HA 0.054 4.374 4.320 -0.001 0.000 0.194 247 K C -0.115 176.546 176.600 0.103 0.000 1.031 247 K CA 0.330 56.682 56.287 0.109 0.000 1.037 247 K CB 0.322 32.865 32.500 0.072 0.000 0.824 247 K HN 0.600 nan 8.250 nan 0.000 0.516 248 K N 0.837 121.314 120.400 0.129 0.000 2.295 248 K HA 0.425 4.745 4.320 -0.001 0.000 0.239 248 K C -2.966 173.666 176.600 0.053 0.000 0.991 248 K CA -2.252 54.077 56.287 0.070 0.000 0.845 248 K CB 0.960 33.487 32.500 0.045 0.000 1.197 248 K HN -0.340 nan 8.250 nan 0.000 0.441 249 P HA -0.023 nan 4.420 nan 0.000 0.266 249 P C 0.476 177.762 177.300 -0.024 0.000 1.195 249 P CA -0.318 62.791 63.100 0.015 0.000 0.768 249 P CB 0.334 32.037 31.700 0.005 0.000 0.838 250 I N 2.428 122.997 120.570 -0.002 0.000 2.286 250 I HA -0.254 3.915 4.170 -0.001 0.000 0.248 250 I C 2.225 178.328 176.117 -0.024 0.000 1.115 250 I CA 1.496 62.769 61.300 -0.046 0.000 1.392 250 I CB -0.746 37.288 38.000 0.056 0.000 1.065 250 I HN 0.406 nan 8.210 nan 0.000 0.418 251 Q N 0.079 119.893 119.800 0.024 0.000 2.124 251 Q HA -0.258 4.082 4.340 -0.001 0.000 0.202 251 Q C 1.839 177.814 176.000 -0.040 0.000 0.977 251 Q CA 1.858 57.666 55.803 0.009 0.000 0.850 251 Q CB -0.852 27.876 28.738 -0.018 0.000 0.901 251 Q HN 0.601 nan 8.270 nan 0.000 0.429 252 E N 0.738 120.905 120.200 -0.054 0.000 2.031 252 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 252 E C 2.310 178.855 176.600 -0.091 0.000 0.994 252 E CA 1.572 57.934 56.400 -0.063 0.000 0.800 252 E CB -0.048 29.622 29.700 -0.050 0.000 0.752 252 E HN 0.189 nan 8.360 nan 0.000 0.447 253 V N 1.655 121.478 119.914 -0.152 0.000 2.250 253 V HA -0.306 3.813 4.120 -0.001 0.000 0.250 253 V C 2.399 178.387 176.094 -0.175 0.000 1.060 253 V CA 1.777 63.931 62.300 -0.244 0.000 1.030 253 V CB -0.540 30.943 31.823 -0.567 0.000 0.643 253 V HN 0.273 nan 8.190 nan 0.000 0.445 254 L N -0.661 120.477 121.223 -0.142 0.000 2.093 254 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 254 L C 2.620 179.451 176.870 -0.064 0.000 1.085 254 L CA 1.876 56.661 54.840 -0.092 0.000 0.755 254 L CB -0.957 41.073 42.059 -0.048 0.000 0.904 254 L HN 0.351 nan 8.230 nan 0.000 0.435 255 T N -0.781 113.736 114.554 -0.061 0.000 2.746 255 T HA -0.190 4.159 4.350 -0.001 0.000 0.267 255 T C 1.754 176.422 174.700 -0.053 0.000 1.039 255 T CA 1.327 63.391 62.100 -0.060 0.000 1.142 255 T CB -0.128 68.700 68.868 -0.066 0.000 0.866 255 T HN 0.365 nan 8.240 nan 0.000 0.444 256 E N 1.214 121.382 120.200 -0.054 0.000 2.038 256 E HA -0.143 4.206 4.350 -0.001 0.000 0.195 256 E C 2.347 178.926 176.600 -0.034 0.000 1.000 256 E CA 1.412 57.787 56.400 -0.041 0.000 0.803 256 E CB -0.253 29.423 29.700 -0.039 0.000 0.750 256 E HN 0.622 nan 8.360 nan 0.000 0.448 257 M N -0.048 119.526 119.600 -0.043 0.000 2.460 257 M HA -0.000 4.479 4.480 -0.001 0.000 0.263 257 M C 1.647 177.934 176.300 -0.022 0.000 1.071 257 M CA 1.484 56.765 55.300 -0.031 0.000 1.096 257 M CB -0.112 32.464 32.600 -0.041 0.000 1.408 257 M HN -0.086 nan 8.290 nan 0.000 0.463 258 S N -0.435 115.250 115.700 -0.025 0.000 2.572 258 S HA 0.190 4.659 4.470 -0.001 0.000 0.228 258 S C 0.185 174.779 174.600 -0.010 0.000 0.963 258 S CA -0.559 57.634 58.200 -0.012 0.000 0.939 258 S CB -0.533 62.659 63.200 -0.013 0.000 0.804 258 S HN 0.611 nan 8.310 nan 0.000 0.480 259 N N 1.618 120.309 118.700 -0.015 0.000 2.714 259 N HA -0.171 4.569 4.740 -0.001 0.000 0.253 259 N C 0.737 176.235 175.510 -0.020 0.000 1.024 259 N CA 1.100 54.143 53.050 -0.012 0.000 0.726 259 N CB -1.671 36.816 38.487 0.000 0.000 0.908 259 N HN 1.047 nan 8.380 nan 0.000 0.542 260 G N -2.055 106.722 108.800 -0.039 0.000 2.183 260 G HA2 0.334 4.294 3.960 -0.001 0.000 0.168 260 G HA3 0.334 4.294 3.960 -0.001 0.000 0.168 260 G C 0.319 175.160 174.900 -0.098 0.000 1.008 260 G CA 0.407 45.470 45.100 -0.062 0.000 0.677 260 G HN 1.526 nan 8.290 nan 0.000 0.498 261 G N -1.812 106.936 108.800 -0.086 0.000 2.528 261 G HA2 0.498 4.457 3.960 -0.001 0.000 0.681 261 G HA3 0.498 4.457 3.960 -0.001 0.000 0.681 261 G C -0.003 174.843 174.900 -0.090 0.000 1.340 261 G CA 0.166 45.199 45.100 -0.113 0.000 0.855 261 G HN 1.904 nan 8.290 nan 0.000 0.649 262 V N -0.732 119.139 119.914 -0.072 0.000 3.083 262 V HA 0.620 4.740 4.120 -0.001 0.000 0.306 262 V C 1.122 177.165 176.094 -0.084 0.000 1.077 262 V CA 0.604 62.885 62.300 -0.032 0.000 1.073 262 V CB 1.562 33.396 31.823 0.018 0.000 1.081 262 V HN 0.718 nan 8.190 nan 0.000 0.474 263 D N 0.585 120.947 120.400 -0.063 0.000 2.123 263 D HA 0.070 4.709 4.640 -0.001 0.000 0.200 263 D C -0.088 175.794 176.300 -0.696 0.000 0.976 263 D CA 1.935 55.751 54.000 -0.306 0.000 0.831 263 D CB 0.103 40.755 40.800 -0.248 0.000 0.974 263 D HN 0.551 nan 8.370 nan 0.000 0.469 264 F N -0.003 119.949 119.950 0.003 0.000 2.561 264 F HA 0.239 4.766 4.527 -0.001 0.000 0.313 264 F C 0.039 175.736 175.800 -0.173 0.000 1.126 264 F CA -0.986 56.942 58.000 -0.120 0.000 0.918 264 F CB 2.109 41.090 39.000 -0.032 0.000 1.199 264 F HN -0.316 nan 8.300 nan 0.000 0.444 265 S N 1.809 117.381 115.700 -0.214 0.000 2.568 265 S HA 0.879 5.348 4.470 -0.001 0.000 0.293 265 S C -1.383 172.968 174.600 -0.414 0.000 1.089 265 S CA -0.677 57.461 58.200 -0.103 0.000 0.945 265 S CB 1.699 64.934 63.200 0.058 0.000 1.077 265 S HN 0.335 nan 8.310 nan 0.000 0.485 266 F N 0.643 120.742 119.950 0.249 0.000 2.539 266 F HA 0.464 4.990 4.527 -0.001 0.000 0.318 266 F C 0.175 176.116 175.800 0.234 0.000 1.135 266 F CA -0.620 57.498 58.000 0.198 0.000 0.915 266 F CB 1.939 41.027 39.000 0.147 0.000 1.176 266 F HN 0.614 nan 8.300 nan 0.000 0.440 267 E N 3.125 123.487 120.200 0.271 0.000 2.081 267 E HA 0.388 4.738 4.350 -0.001 0.000 0.281 267 E C -0.726 176.005 176.600 0.220 0.000 0.986 267 E CA -0.096 56.417 56.400 0.188 0.000 0.796 267 E CB 1.537 31.277 29.700 0.066 0.000 1.085 267 E HN 0.527 nan 8.360 nan 0.000 0.398 268 V N 6.475 126.536 119.914 0.245 0.000 2.778 268 V HA 0.219 4.339 4.120 -0.001 0.000 0.356 268 V C 0.791 176.989 176.094 0.173 0.000 1.283 268 V CA -0.059 62.356 62.300 0.191 0.000 1.247 268 V CB -0.429 31.498 31.823 0.173 0.000 1.408 268 V HN 0.610 nan 8.190 nan 0.000 0.620 269 I N 0.416 121.087 120.570 0.169 0.000 3.623 269 I HA 0.595 4.764 4.170 -0.001 0.000 0.253 269 I C 1.558 177.770 176.117 0.159 0.000 1.144 269 I CA 0.739 62.136 61.300 0.162 0.000 1.461 269 I CB 0.621 38.720 38.000 0.166 0.000 1.575 269 I HN 0.407 nan 8.210 nan 0.000 0.445 270 G N 2.337 111.209 108.800 0.120 0.000 2.247 270 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.111 270 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.111 270 G C -0.274 174.651 174.900 0.041 0.000 1.045 270 G CA -0.712 44.437 45.100 0.082 0.000 0.715 270 G HN 0.187 nan 8.290 nan 0.000 0.485 271 R N -0.356 120.172 120.500 0.046 0.000 2.637 271 R HA 0.630 4.969 4.340 -0.001 0.000 0.291 271 R C 1.512 177.822 176.300 0.018 0.000 0.963 271 R CA -0.975 55.143 56.100 0.030 0.000 0.901 271 R CB 1.456 31.783 30.300 0.046 0.000 1.160 271 R HN 0.086 nan 8.270 nan 0.000 0.457 272 L N 1.647 122.876 121.223 0.011 0.000 2.042 272 L HA -0.262 4.078 4.340 -0.001 0.000 0.210 272 L C 2.045 178.929 176.870 0.023 0.000 1.076 272 L CA 1.579 56.429 54.840 0.018 0.000 0.749 272 L CB -0.450 41.616 42.059 0.012 0.000 0.893 272 L HN 0.784 nan 8.230 nan 0.000 0.432 273 D N -0.474 119.935 120.400 0.014 0.000 2.117 273 D HA -0.188 4.451 4.640 -0.001 0.000 0.198 273 D C 1.873 178.156 176.300 -0.030 0.000 0.982 273 D CA 1.984 55.986 54.000 0.002 0.000 0.828 273 D CB -0.674 40.133 40.800 0.012 0.000 0.967 273 D HN 0.389 nan 8.370 nan 0.000 0.464 274 T N -1.779 112.755 114.554 -0.034 0.000 2.995 274 T HA 0.015 4.364 4.350 -0.001 0.000 0.269 274 T C 2.244 176.814 174.700 -0.217 0.000 1.091 274 T CA 0.560 62.579 62.100 -0.136 0.000 1.128 274 T CB -0.368 68.475 68.868 -0.042 0.000 0.891 274 T HN 0.065 nan 8.240 nan 0.000 0.492 275 M N 0.735 120.300 119.600 -0.058 0.000 2.132 275 M HA -0.013 4.466 4.480 -0.001 0.000 0.263 275 M C 2.374 178.714 176.300 0.067 0.000 1.065 275 M CA 1.201 56.534 55.300 0.056 0.000 1.122 275 M CB -0.356 32.337 32.600 0.155 0.000 1.365 275 M HN 0.155 nan 8.290 nan 0.000 0.411 276 V N -0.553 119.366 119.914 0.009 0.000 2.379 276 V HA -0.195 3.925 4.120 -0.001 0.000 0.245 276 V C 2.263 178.230 176.094 -0.212 0.000 1.044 276 V CA 1.996 64.236 62.300 -0.099 0.000 1.036 276 V CB -0.919 30.878 31.823 -0.044 0.000 0.664 276 V HN 0.463 nan 8.190 nan 0.000 0.453 277 T N 0.636 115.070 114.554 -0.200 0.000 2.720 277 T HA -0.200 4.149 4.350 -0.001 0.000 0.268 277 T C 2.058 176.549 174.700 -0.348 0.000 1.037 277 T CA 1.792 63.756 62.100 -0.227 0.000 1.144 277 T CB -0.411 68.350 68.868 -0.178 0.000 0.864 277 T HN 0.564 nan 8.240 nan 0.000 0.444 278 A N 1.119 123.590 122.820 -0.581 0.000 1.902 278 A HA 0.039 4.358 4.320 -0.001 0.000 0.217 278 A C 2.301 179.709 177.584 -0.293 0.000 1.181 278 A CA 1.023 52.717 52.037 -0.572 0.000 0.623 278 A CB -0.816 17.826 19.000 -0.595 0.000 0.818 278 A HN 0.472 nan 8.150 nan 0.000 0.443 279 L N -0.088 120.911 121.223 -0.373 0.000 2.017 279 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 279 L C 2.581 179.217 176.870 -0.389 0.000 1.073 279 L CA 2.198 56.714 54.840 -0.540 0.000 0.745 279 L CB -0.458 40.972 42.059 -1.049 0.000 0.894 279 L HN 0.408 nan 8.230 nan 0.000 0.432 280 S N -0.474 115.034 115.700 -0.320 0.000 2.399 280 S HA -0.218 4.251 4.470 -0.001 0.000 0.231 280 S C 1.986 176.486 174.600 -0.167 0.000 1.022 280 S CA 1.297 59.358 58.200 -0.231 0.000 0.983 280 S CB -0.796 62.299 63.200 -0.175 0.000 0.803 280 S HN 0.803 nan 8.310 nan 0.000 0.480 281 C N 1.986 121.216 119.300 -0.117 0.000 2.500 281 C HA 0.266 4.726 4.460 -0.001 0.000 0.273 281 C C 1.581 176.522 174.990 -0.082 0.000 1.428 281 C CA -1.141 57.846 59.018 -0.051 0.000 1.766 281 C CB -2.385 25.407 27.740 0.086 0.000 1.817 281 C HN 0.684 nan 8.230 nan 0.000 0.543 282 C N 1.212 120.427 119.300 -0.140 0.000 2.466 282 C HA 0.407 4.867 4.460 -0.001 0.000 0.379 282 C C 0.595 175.440 174.990 -0.242 0.000 1.251 282 C CA -0.607 58.304 59.018 -0.179 0.000 2.263 282 C CB 0.155 27.774 27.740 -0.201 0.000 2.511 282 C HN 0.665 nan 8.230 nan 0.000 0.573 283 Q N 2.294 121.909 119.800 -0.309 0.000 2.262 283 Q HA -0.034 4.306 4.340 -0.001 0.000 0.298 283 Q C 1.520 177.249 176.000 -0.452 0.000 1.083 283 Q CA 1.082 56.616 55.803 -0.448 0.000 0.962 283 Q CB 0.631 28.909 28.738 -0.767 0.000 1.104 283 Q HN 1.050 nan 8.270 nan 0.000 0.376 284 E N 3.489 123.482 120.200 -0.345 0.000 2.160 284 E HA -0.232 4.118 4.350 -0.001 0.000 0.195 284 E C 0.934 177.378 176.600 -0.260 0.000 0.991 284 E CA 1.467 57.707 56.400 -0.266 0.000 0.810 284 E CB -0.011 29.572 29.700 -0.195 0.000 0.742 284 E HN 0.593 nan 8.360 nan 0.000 0.466 285 A N 0.443 123.065 122.820 -0.330 0.000 1.997 285 A HA 0.022 4.342 4.320 -0.001 0.000 0.212 285 A C 1.270 178.781 177.584 -0.122 0.000 1.178 285 A CA 0.821 52.742 52.037 -0.194 0.000 0.698 285 A CB -0.229 18.704 19.000 -0.113 0.000 0.842 285 A HN 0.570 nan 8.150 nan 0.000 0.458 286 Y N -2.838 117.396 120.300 -0.110 0.000 2.728 286 Y HA 0.535 5.085 4.550 -0.001 0.000 0.256 286 Y C 0.746 176.531 175.900 -0.193 0.000 1.112 286 Y CA -1.223 56.801 58.100 -0.126 0.000 1.240 286 Y CB -0.898 37.495 38.460 -0.112 0.000 1.337 286 Y HN 0.096 nan 8.280 nan 0.000 0.559 287 G N 1.301 109.930 108.800 -0.285 0.000 2.614 287 G HA2 0.428 4.387 3.960 -0.001 0.000 0.239 287 G HA3 0.428 4.387 3.960 -0.001 0.000 0.239 287 G C -0.966 173.804 174.900 -0.217 0.000 1.240 287 G CA -0.059 44.873 45.100 -0.279 0.000 0.842 287 G HN 0.124 nan 8.290 nan 0.000 0.584 288 V N 0.339 120.095 119.914 -0.263 0.000 2.588 288 V HA 0.597 4.717 4.120 -0.001 0.000 0.304 288 V C -0.059 175.957 176.094 -0.129 0.000 1.042 288 V CA -0.716 61.507 62.300 -0.129 0.000 0.877 288 V CB 1.855 33.680 31.823 0.003 0.000 0.996 288 V HN 0.812 nan 8.190 nan 0.000 0.425 289 S N 3.491 119.150 115.700 -0.068 0.000 2.532 289 S HA 0.779 5.249 4.470 -0.001 0.000 0.299 289 S C -0.995 173.653 174.600 0.080 0.000 1.105 289 S CA -0.429 57.729 58.200 -0.071 0.000 1.018 289 S CB 1.587 64.721 63.200 -0.109 0.000 1.021 289 S HN 0.480 nan 8.310 nan 0.000 0.483 290 V N 6.349 126.220 119.914 -0.071 0.000 2.417 290 V HA 0.503 4.623 4.120 -0.001 0.000 0.291 290 V C -0.219 175.943 176.094 0.112 0.000 1.024 290 V CA -0.670 61.651 62.300 0.036 0.000 0.861 290 V CB 1.456 33.310 31.823 0.052 0.000 0.985 290 V HN 0.820 nan 8.190 nan 0.000 0.436 291 I N 4.781 125.391 120.570 0.066 0.000 2.325 291 I HA 0.267 4.436 4.170 -0.001 0.000 0.291 291 I C 0.658 176.807 176.117 0.052 0.000 1.019 291 I CA 0.029 61.357 61.300 0.046 0.000 1.302 291 I CB 1.565 39.518 38.000 -0.079 0.000 1.401 291 I HN 0.407 nan 8.210 nan 0.000 0.485 292 V N 4.940 124.914 119.914 0.100 0.000 3.219 292 V HA 0.167 4.287 4.120 -0.001 0.000 0.240 292 V C 1.325 177.472 176.094 0.088 0.000 1.222 292 V CA 0.253 62.612 62.300 0.098 0.000 1.181 292 V CB 0.150 32.054 31.823 0.135 0.000 0.941 292 V HN 0.858 nan 8.190 nan 0.000 0.471 293 G N 0.936 109.796 108.800 0.100 0.000 2.484 293 G HA2 0.315 4.274 3.960 -0.001 0.000 0.235 293 G HA3 0.315 4.274 3.960 -0.001 0.000 0.235 293 G C -0.421 174.520 174.900 0.068 0.000 1.282 293 G CA 0.119 45.283 45.100 0.107 0.000 0.857 293 G HN 0.130 nan 8.290 nan 0.000 0.571 294 V N 5.608 125.580 119.914 0.098 0.000 2.406 294 V HA 0.285 4.404 4.120 -0.001 0.000 0.272 294 V C -1.493 174.549 176.094 -0.086 0.000 1.043 294 V CA -1.182 61.131 62.300 0.021 0.000 0.915 294 V CB 1.375 33.247 31.823 0.083 0.000 0.988 294 V HN 0.694 nan 8.190 nan 0.000 0.466 295 P HA 0.396 nan 4.420 nan 0.000 0.278 295 P C -2.856 174.360 177.300 -0.141 0.000 1.258 295 P CA -2.412 60.628 63.100 -0.101 0.000 0.811 295 P CB 0.164 31.823 31.700 -0.068 0.000 1.063 296 P HA 0.046 nan 4.420 nan 0.000 0.263 296 P C -0.206 177.050 177.300 -0.074 0.000 1.195 296 P CA 0.377 63.413 63.100 -0.106 0.000 0.762 296 P CB -0.233 31.425 31.700 -0.069 0.000 0.799 297 D N 2.545 122.904 120.400 -0.068 0.000 2.648 297 D HA -0.065 4.575 4.640 -0.001 0.000 0.229 297 D C 0.274 176.554 176.300 -0.034 0.000 1.119 297 D CA 1.333 55.307 54.000 -0.044 0.000 0.850 297 D CB 0.036 40.818 40.800 -0.031 0.000 1.169 297 D HN 0.319 nan 8.370 nan 0.000 0.489 298 S N 0.258 115.940 115.700 -0.029 0.000 3.146 298 S HA -0.282 4.187 4.470 -0.001 0.000 0.285 298 S C -0.012 174.573 174.600 -0.024 0.000 1.293 298 S CA 0.887 59.073 58.200 -0.024 0.000 1.137 298 S CB -1.287 61.904 63.200 -0.017 0.000 1.357 298 S HN 0.734 nan 8.310 nan 0.000 0.678 299 Q N 0.960 120.743 119.800 -0.029 0.000 2.243 299 Q HA 0.402 4.741 4.340 -0.001 0.000 0.252 299 Q C 0.082 176.066 176.000 -0.025 0.000 0.909 299 Q CA -0.231 55.558 55.803 -0.024 0.000 0.922 299 Q CB 0.749 29.473 28.738 -0.023 0.000 1.215 299 Q HN 0.421 nan 8.270 nan 0.000 0.427 300 N N 1.720 120.410 118.700 -0.018 0.000 2.509 300 N HA 0.302 5.041 4.740 -0.001 0.000 0.287 300 N C -0.820 174.688 175.510 -0.004 0.000 1.121 300 N CA -0.522 52.519 53.050 -0.016 0.000 0.977 300 N CB 0.863 39.344 38.487 -0.010 0.000 1.167 300 N HN 0.292 nan 8.380 nan 0.000 0.476 301 L N -0.600 120.626 121.223 0.004 0.000 2.416 301 L HA 0.614 4.954 4.340 -0.001 0.000 0.262 301 L C 0.254 177.150 176.870 0.043 0.000 1.093 301 L CA -0.346 54.513 54.840 0.032 0.000 0.801 301 L CB 1.038 43.137 42.059 0.067 0.000 1.191 301 L HN 0.222 nan 8.230 nan 0.000 0.459 302 S N 1.468 117.195 115.700 0.045 0.000 2.473 302 S HA 0.901 5.370 4.470 -0.001 0.000 0.307 302 S C -0.558 174.069 174.600 0.046 0.000 1.094 302 S CA -0.618 57.605 58.200 0.038 0.000 1.070 302 S CB 0.743 63.954 63.200 0.019 0.000 1.019 302 S HN 0.756 nan 8.310 nan 0.000 0.480 303 M N 3.003 122.632 119.600 0.048 0.000 2.578 303 M HA 0.586 5.065 4.480 -0.001 0.000 0.276 303 M C -1.126 175.175 176.300 0.002 0.000 1.245 303 M CA -0.806 54.505 55.300 0.020 0.000 0.871 303 M CB 1.078 33.704 32.600 0.043 0.000 1.722 303 M HN 0.337 nan 8.290 nan 0.000 0.473 304 N N 2.189 120.868 118.700 -0.035 0.000 2.414 304 N HA 0.428 5.167 4.740 -0.001 0.000 0.256 304 N C -2.018 173.464 175.510 -0.046 0.000 1.029 304 N CA -1.835 51.193 53.050 -0.036 0.000 0.948 304 N CB 1.350 39.807 38.487 -0.050 0.000 1.102 304 N HN 0.571 nan 8.380 nan 0.000 0.496 305 P HA -0.104 nan 4.420 nan 0.000 0.228 305 P C 1.274 178.550 177.300 -0.039 0.000 1.151 305 P CA 0.507 63.598 63.100 -0.016 0.000 0.770 305 P CB 0.317 32.019 31.700 0.003 0.000 0.786 306 M N -0.475 119.095 119.600 -0.050 0.000 2.374 306 M HA -0.034 4.446 4.480 -0.001 0.000 0.264 306 M C 1.931 178.180 176.300 -0.086 0.000 1.067 306 M CA 1.206 56.471 55.300 -0.058 0.000 1.103 306 M CB -1.434 31.133 32.600 -0.055 0.000 1.402 306 M HN -0.140 nan 8.290 nan 0.000 0.444 307 L N -1.421 119.734 121.223 -0.115 0.000 2.083 307 L HA -0.235 4.104 4.340 -0.001 0.000 0.209 307 L C 2.045 178.816 176.870 -0.165 0.000 1.083 307 L CA 1.057 55.796 54.840 -0.169 0.000 0.752 307 L CB -0.648 41.264 42.059 -0.246 0.000 0.899 307 L HN 0.307 nan 8.230 nan 0.000 0.433 308 L N -1.647 119.504 121.223 -0.119 0.000 2.168 308 L HA -0.116 4.223 4.340 -0.001 0.000 0.203 308 L C 2.380 179.217 176.870 -0.056 0.000 1.078 308 L CA 0.087 54.880 54.840 -0.077 0.000 0.780 308 L CB -0.408 41.642 42.059 -0.016 0.000 0.939 308 L HN 0.153 nan 8.230 nan 0.000 0.451 309 L N 0.533 121.728 121.223 -0.046 0.000 2.129 309 L HA -0.206 4.133 4.340 -0.001 0.000 0.212 309 L C 2.859 179.703 176.870 -0.043 0.000 1.087 309 L CA 2.242 57.061 54.840 -0.035 0.000 0.757 309 L CB -1.237 40.803 42.059 -0.031 0.000 0.896 309 L HN 0.417 nan 8.230 nan 0.000 0.434 310 S N -1.474 114.189 115.700 -0.063 0.000 2.442 310 S HA 0.046 4.515 4.470 -0.001 0.000 0.236 310 S C 1.570 176.130 174.600 -0.067 0.000 1.007 310 S CA 0.916 59.074 58.200 -0.069 0.000 0.965 310 S CB 0.019 63.164 63.200 -0.092 0.000 0.773 310 S HN 0.539 nan 8.310 nan 0.000 0.504 311 G N 0.343 109.102 108.800 -0.068 0.000 2.613 311 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.199 311 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.199 311 G C 0.072 174.931 174.900 -0.067 0.000 0.991 311 G CA -0.682 44.387 45.100 -0.051 0.000 0.756 311 G HN 0.419 nan 8.290 nan 0.000 0.515 312 R N 0.769 121.205 120.500 -0.107 0.000 2.734 312 R HA 0.468 4.807 4.340 -0.001 0.000 0.266 312 R C -0.348 175.914 176.300 -0.062 0.000 1.044 312 R CA 0.831 56.855 56.100 -0.127 0.000 1.128 312 R CB 0.334 30.515 30.300 -0.198 0.000 1.010 312 R HN 0.124 nan 8.270 nan 0.000 0.461 313 T N 1.816 116.345 114.554 -0.043 0.000 2.792 313 T HA 0.233 4.583 4.350 -0.001 0.000 0.280 313 T C -1.308 173.453 174.700 0.103 0.000 0.990 313 T CA -0.468 61.652 62.100 0.034 0.000 0.960 313 T CB 0.801 69.691 68.868 0.037 0.000 0.939 313 T HN 0.377 nan 8.240 nan 0.000 0.439 314 W N 5.617 126.883 121.300 -0.056 0.000 2.600 314 W HA 0.584 5.243 4.660 -0.001 0.000 0.325 314 W C -0.514 175.975 176.519 -0.051 0.000 1.034 314 W CA -1.647 55.660 57.345 -0.064 0.000 1.226 314 W CB 1.001 30.422 29.460 -0.064 0.000 1.379 314 W HN 0.698 nan 8.180 nan 0.000 0.466 315 K N 3.561 124.048 120.400 0.146 0.000 2.469 315 K HA 0.956 5.276 4.320 -0.001 0.000 0.268 315 K C -0.515 176.022 176.600 -0.106 0.000 1.027 315 K CA -1.107 55.160 56.287 -0.034 0.000 0.893 315 K CB 1.880 34.385 32.500 0.009 0.000 1.460 315 K HN 0.483 nan 8.250 nan 0.000 0.449 316 G N -0.668 108.055 108.800 -0.128 0.000 2.694 316 G HA2 0.798 4.757 3.960 -0.001 0.000 0.290 316 G HA3 0.798 4.757 3.960 -0.001 0.000 0.290 316 G C -1.751 173.095 174.900 -0.090 0.000 1.386 316 G CA -0.692 44.335 45.100 -0.121 0.000 0.872 316 G HN 0.783 nan 8.290 nan 0.000 0.475 317 A N -0.465 122.313 122.820 -0.071 0.000 2.605 317 A HA 0.715 5.034 4.320 -0.001 0.000 0.294 317 A C -1.397 176.171 177.584 -0.028 0.000 1.062 317 A CA -0.550 51.450 52.037 -0.061 0.000 0.682 317 A CB 1.019 19.994 19.000 -0.041 0.000 1.278 317 A HN 0.720 nan 8.150 nan 0.000 0.410 318 I N 1.274 121.834 120.570 -0.016 0.000 2.359 318 I HA 0.454 4.623 4.170 -0.001 0.000 0.294 318 I C 0.266 176.546 176.117 0.271 0.000 0.987 318 I CA -0.253 61.116 61.300 0.114 0.000 1.225 318 I CB 1.081 39.102 38.000 0.035 0.000 1.366 318 I HN 0.798 nan 8.210 nan 0.000 0.466 319 F N 6.215 126.282 119.950 0.194 0.000 3.080 319 F HA -0.252 4.274 4.527 -0.001 0.000 0.292 319 F C 1.176 177.062 175.800 0.143 0.000 0.891 319 F CA 0.795 58.910 58.000 0.191 0.000 1.086 319 F CB -1.328 37.669 39.000 -0.005 0.000 1.095 319 F HN 0.843 nan 8.300 nan 0.000 0.633 320 G N 0.010 108.798 108.800 -0.020 0.000 2.203 320 G HA2 0.091 4.050 3.960 -0.001 0.000 0.263 320 G HA3 0.091 4.050 3.960 -0.001 0.000 0.263 320 G C 2.287 176.945 174.900 -0.402 0.000 1.012 320 G CA 1.200 46.159 45.100 -0.234 0.000 0.749 320 G HN 2.335 nan 8.290 nan 0.000 0.512 321 G N -2.020 106.667 108.800 -0.187 0.000 2.189 321 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.267 321 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.267 321 G C 0.424 175.244 174.900 -0.134 0.000 0.975 321 G CA 0.602 45.601 45.100 -0.168 0.000 0.644 321 G HN 1.203 nan 8.290 nan 0.000 0.537 322 F N 1.600 121.529 119.950 -0.035 0.000 2.495 322 F HA 0.393 4.920 4.527 -0.001 0.000 0.365 322 F C 1.324 177.208 175.800 0.141 0.000 1.090 322 F CA -0.153 57.847 58.000 -0.000 0.000 1.235 322 F CB 0.726 39.625 39.000 -0.169 0.000 1.119 322 F HN -0.069 nan 8.300 nan 0.000 0.562 323 K N 2.464 123.055 120.400 0.318 0.000 2.363 323 K HA 0.058 4.377 4.320 -0.001 0.000 0.289 323 K C 1.186 177.928 176.600 0.237 0.000 1.063 323 K CA 0.117 56.536 56.287 0.221 0.000 0.967 323 K CB 0.560 33.152 32.500 0.153 0.000 0.987 323 K HN 0.787 nan 8.250 nan 0.000 0.473 324 S N 3.421 119.244 115.700 0.205 0.000 2.356 324 S HA -0.235 4.234 4.470 -0.001 0.000 0.223 324 S C 1.870 176.533 174.600 0.104 0.000 1.032 324 S CA 0.972 59.287 58.200 0.193 0.000 1.005 324 S CB -0.072 63.055 63.200 -0.121 0.000 0.867 324 S HN 0.629 nan 8.310 nan 0.000 0.449 325 K N 0.919 121.345 120.400 0.044 0.000 2.103 325 K HA -0.094 4.225 4.320 -0.001 0.000 0.204 325 K C 1.404 178.030 176.600 0.043 0.000 1.052 325 K CA 1.462 57.765 56.287 0.026 0.000 0.945 325 K CB -0.203 32.301 32.500 0.006 0.000 0.722 325 K HN 0.319 nan 8.250 nan 0.000 0.443 326 D N -0.198 120.239 120.400 0.061 0.000 2.144 326 D HA -0.073 4.566 4.640 -0.001 0.000 0.200 326 D C 1.749 178.084 176.300 0.059 0.000 0.978 326 D CA 1.076 55.113 54.000 0.061 0.000 0.833 326 D CB 0.090 40.935 40.800 0.075 0.000 0.961 326 D HN 0.105 nan 8.370 nan 0.000 0.470 327 S N -0.233 115.508 115.700 0.069 0.000 2.421 327 S HA -0.003 4.467 4.470 -0.001 0.000 0.224 327 S C 2.322 176.881 174.600 -0.068 0.000 1.035 327 S CA -0.045 58.143 58.200 -0.021 0.000 0.953 327 S CB 0.112 63.251 63.200 -0.102 0.000 0.810 327 S HN 0.031 nan 8.310 nan 0.000 0.497 328 V N 3.330 123.256 119.914 0.019 0.000 2.282 328 V HA -0.149 3.971 4.120 -0.001 0.000 0.249 328 V C -0.769 175.341 176.094 0.026 0.000 1.057 328 V CA 2.006 64.333 62.300 0.044 0.000 1.032 328 V CB -1.634 30.246 31.823 0.095 0.000 0.645 328 V HN 0.331 nan 8.190 nan 0.000 0.447 329 P HA -0.135 nan 4.420 nan 0.000 0.216 329 P C 1.576 178.891 177.300 0.026 0.000 1.153 329 P CA 1.448 64.563 63.100 0.024 0.000 0.848 329 P CB -0.057 31.656 31.700 0.021 0.000 0.787 330 K N -0.665 119.747 120.400 0.020 0.000 2.097 330 K HA -0.045 4.275 4.320 -0.001 0.000 0.205 330 K C 2.109 178.740 176.600 0.052 0.000 1.050 330 K CA 1.021 57.327 56.287 0.031 0.000 0.938 330 K CB -0.703 31.815 32.500 0.031 0.000 0.718 330 K HN 0.129 nan 8.250 nan 0.000 0.442 331 L N 0.590 121.832 121.223 0.033 0.000 2.017 331 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 331 L C 2.339 179.332 176.870 0.205 0.000 1.073 331 L CA 0.983 55.906 54.840 0.138 0.000 0.745 331 L CB -0.504 41.567 42.059 0.021 0.000 0.894 331 L HN -0.013 nan 8.230 nan 0.000 0.432 332 V N 0.004 119.985 119.914 0.112 0.000 2.295 332 V HA -0.317 3.802 4.120 -0.001 0.000 0.246 332 V C 2.764 178.900 176.094 0.070 0.000 1.049 332 V CA 1.840 64.196 62.300 0.094 0.000 1.024 332 V CB -0.952 30.904 31.823 0.054 0.000 0.648 332 V HN 0.498 nan 8.190 nan 0.000 0.447 333 A N -0.042 122.800 122.820 0.038 0.000 1.908 333 A HA -0.288 4.031 4.320 -0.001 0.000 0.218 333 A C 1.995 179.554 177.584 -0.042 0.000 1.181 333 A CA 2.195 54.233 52.037 0.001 0.000 0.627 333 A CB -0.700 18.305 19.000 0.007 0.000 0.818 333 A HN 0.552 nan 8.150 nan 0.000 0.445 334 D N -1.236 119.155 120.400 -0.015 0.000 2.144 334 D HA -0.131 4.508 4.640 -0.001 0.000 0.199 334 D C 1.587 177.666 176.300 -0.368 0.000 0.984 334 D CA 1.244 55.196 54.000 -0.080 0.000 0.834 334 D CB -0.443 40.428 40.800 0.118 0.000 0.955 334 D HN 0.499 nan 8.370 nan 0.000 0.465 335 F N 1.169 120.719 119.950 -0.666 0.000 2.134 335 F HA -0.187 4.339 4.527 -0.000 0.000 0.299 335 F C 2.103 177.616 175.800 -0.478 0.000 1.097 335 F CA 1.130 58.565 58.000 -0.943 0.000 1.264 335 F CB -0.124 38.421 39.000 -0.758 0.000 1.001 335 F HN -0.190 nan 8.300 nan 0.000 0.479 336 M N 0.475 119.859 119.600 -0.360 0.000 2.213 336 M HA -0.061 4.419 4.480 -0.001 0.000 0.263 336 M C 2.202 178.297 176.300 -0.341 0.000 1.062 336 M CA 1.449 56.551 55.300 -0.330 0.000 1.105 336 M CB -2.030 30.497 32.600 -0.121 0.000 1.385 336 M HN 0.305 nan 8.290 nan 0.000 0.417 337 A N -0.350 122.298 122.820 -0.287 0.000 2.302 337 A HA 0.057 4.376 4.320 -0.001 0.000 0.219 337 A C 0.826 178.248 177.584 -0.270 0.000 1.243 337 A CA 0.068 51.972 52.037 -0.223 0.000 0.856 337 A CB -0.529 18.388 19.000 -0.138 0.000 0.893 337 A HN 0.558 nan 8.150 nan 0.000 0.491 338 K N -0.989 119.156 120.400 -0.426 0.000 3.129 338 K HA -0.176 4.143 4.320 -0.001 0.000 0.273 338 K C 0.422 176.858 176.600 -0.274 0.000 1.123 338 K CA 0.885 56.929 56.287 -0.406 0.000 0.800 338 K CB -0.984 31.351 32.500 -0.276 0.000 1.238 338 K HN 0.442 nan 8.250 nan 0.000 0.492 339 K N -0.076 120.147 120.400 -0.295 0.000 2.296 339 K HA -0.006 4.313 4.320 -0.001 0.000 0.200 339 K C 0.888 177.530 176.600 0.069 0.000 1.048 339 K CA 1.193 57.434 56.287 -0.077 0.000 0.966 339 K CB -0.039 32.479 32.500 0.030 0.000 0.754 339 K HN 0.403 nan 8.250 nan 0.000 0.466 340 F N -2.046 117.865 119.950 -0.065 0.000 2.711 340 F HA 0.675 5.201 4.527 -0.001 0.000 0.313 340 F C -1.319 174.450 175.800 -0.052 0.000 1.141 340 F CA -1.979 55.986 58.000 -0.058 0.000 0.941 340 F CB 0.761 39.659 39.000 -0.170 0.000 1.349 340 F HN -0.220 nan 8.300 nan 0.000 0.464 341 A N 1.270 124.237 122.820 0.246 0.000 2.325 341 A HA 0.813 5.132 4.320 -0.001 0.000 0.333 341 A C -0.484 177.227 177.584 0.213 0.000 1.155 341 A CA -0.705 51.450 52.037 0.196 0.000 0.814 341 A CB 1.240 20.316 19.000 0.126 0.000 1.206 341 A HN 0.988 nan 8.150 nan 0.000 0.482 342 L N 0.017 121.360 121.223 0.199 0.000 2.717 342 L HA 0.115 4.454 4.340 -0.001 0.000 0.239 342 L C 0.998 177.902 176.870 0.056 0.000 1.086 342 L CA 0.076 54.937 54.840 0.035 0.000 0.897 342 L CB 0.005 41.941 42.059 -0.205 0.000 1.214 342 L HN 0.658 nan 8.230 nan 0.000 0.508 343 D N 1.223 121.676 120.400 0.088 0.000 2.158 343 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 343 D C -0.660 175.672 176.300 0.054 0.000 0.995 343 D CA 1.385 55.421 54.000 0.061 0.000 0.846 343 D CB -1.179 39.657 40.800 0.059 0.000 0.941 343 D HN 0.243 nan 8.370 nan 0.000 0.456 344 P HA -0.073 nan 4.420 nan 0.000 0.219 344 P C 1.517 178.859 177.300 0.070 0.000 1.146 344 P CA 0.769 63.910 63.100 0.068 0.000 0.808 344 P CB -0.076 31.676 31.700 0.086 0.000 0.779 345 L N -1.975 119.294 121.223 0.077 0.000 2.418 345 L HA 0.076 4.415 4.340 -0.001 0.000 0.218 345 L C 1.060 177.965 176.870 0.058 0.000 1.125 345 L CA 0.204 55.090 54.840 0.077 0.000 0.835 345 L CB -0.407 41.709 42.059 0.095 0.000 0.953 345 L HN -0.099 nan 8.230 nan 0.000 0.454 346 I N 0.586 121.181 120.570 0.043 0.000 2.291 346 I HA 0.036 4.206 4.170 -0.001 0.000 0.290 346 I C 1.284 177.411 176.117 0.017 0.000 1.050 346 I CA -0.051 61.268 61.300 0.032 0.000 1.245 346 I CB 1.399 39.411 38.000 0.019 0.000 1.405 346 I HN 0.064 nan 8.210 nan 0.000 0.478 347 T N 0.584 115.161 114.554 0.038 0.000 3.000 347 T HA 0.211 4.561 4.350 -0.001 0.000 0.248 347 T C 0.415 174.969 174.700 -0.244 0.000 1.034 347 T CA 0.317 62.389 62.100 -0.046 0.000 1.060 347 T CB 0.044 68.945 68.868 0.055 0.000 0.983 347 T HN 0.485 nan 8.240 nan 0.000 0.482 348 H N 0.091 119.151 119.070 -0.018 0.000 2.930 348 H HA 0.694 5.250 4.556 -0.001 0.000 0.371 348 H C -1.282 174.028 175.328 -0.029 0.000 1.169 348 H CA -0.948 55.085 56.048 -0.024 0.000 1.157 348 H CB 2.311 32.053 29.762 -0.034 0.000 1.789 348 H HN 0.173 nan 8.280 nan 0.000 0.547 349 V N 1.564 121.530 119.914 0.086 0.000 2.638 349 V HA 0.635 4.754 4.120 -0.001 0.000 0.306 349 V C -0.640 175.466 176.094 0.020 0.000 1.052 349 V CA -0.715 61.605 62.300 0.033 0.000 0.885 349 V CB 1.632 33.462 31.823 0.011 0.000 0.999 349 V HN 0.519 nan 8.190 nan 0.000 0.424 350 L N 4.365 125.581 121.223 -0.011 0.000 2.415 350 L HA 0.673 5.012 4.340 -0.001 0.000 0.256 350 L C -2.630 174.203 176.870 -0.063 0.000 1.010 350 L CA -1.989 52.830 54.840 -0.035 0.000 0.826 350 L CB 3.672 45.699 42.059 -0.054 0.000 1.405 350 L HN 0.421 nan 8.230 nan 0.000 0.410 351 P HA 0.028 nan 4.420 nan 0.000 0.275 351 P C 0.516 177.743 177.300 -0.122 0.000 1.228 351 P CA -0.243 62.812 63.100 -0.076 0.000 0.786 351 P CB 0.620 32.291 31.700 -0.047 0.000 0.927 352 F N 2.865 122.587 119.950 -0.381 0.000 2.147 352 F HA -0.246 4.280 4.527 -0.001 0.000 0.301 352 F C 1.576 177.197 175.800 -0.298 0.000 1.084 352 F CA 1.975 59.672 58.000 -0.506 0.000 1.268 352 F CB -0.739 37.752 39.000 -0.849 0.000 1.009 352 F HN 0.270 nan 8.300 nan 0.000 0.486 353 E N 0.231 120.210 120.200 -0.368 0.000 2.333 353 E HA -0.153 4.197 4.350 -0.001 0.000 0.198 353 E C 1.260 177.670 176.600 -0.316 0.000 1.007 353 E CA 1.140 57.310 56.400 -0.383 0.000 0.845 353 E CB -0.319 29.287 29.700 -0.157 0.000 0.766 353 E HN 0.409 nan 8.360 nan 0.000 0.507 354 K N 0.351 120.600 120.400 -0.252 0.000 2.675 354 K HA 0.207 4.526 4.320 -0.001 0.000 0.213 354 K C 1.258 177.740 176.600 -0.197 0.000 1.074 354 K CA -0.166 56.013 56.287 -0.180 0.000 1.172 354 K CB 0.101 32.533 32.500 -0.113 0.000 0.927 354 K HN 0.146 nan 8.250 nan 0.000 0.471 355 I N 1.143 121.521 120.570 -0.320 0.000 2.151 355 I HA -0.403 3.766 4.170 -0.001 0.000 0.243 355 I C 1.485 177.567 176.117 -0.059 0.000 1.080 355 I CA 1.636 62.753 61.300 -0.305 0.000 1.339 355 I CB 0.101 37.729 38.000 -0.620 0.000 1.039 355 I HN 0.331 nan 8.210 nan 0.000 0.409 356 N N 0.683 119.355 118.700 -0.048 0.000 2.149 356 N HA -0.280 4.460 4.740 -0.001 0.000 0.188 356 N C 1.756 177.310 175.510 0.073 0.000 1.019 356 N CA 1.768 54.858 53.050 0.066 0.000 0.857 356 N CB -0.410 38.089 38.487 0.021 0.000 0.997 356 N HN 0.597 nan 8.380 nan 0.000 0.426 357 E N 0.440 120.639 120.200 -0.001 0.000 2.110 357 E HA -0.110 4.240 4.350 -0.001 0.000 0.193 357 E C 1.961 178.540 176.600 -0.035 0.000 0.988 357 E CA 1.234 57.621 56.400 -0.021 0.000 0.804 357 E CB -0.234 29.438 29.700 -0.047 0.000 0.745 357 E HN 0.345 nan 8.360 nan 0.000 0.458 358 G N -0.284 108.488 108.800 -0.046 0.000 2.422 358 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.218 358 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.218 358 G C 1.189 175.997 174.900 -0.153 0.000 1.140 358 G CA 0.441 45.464 45.100 -0.128 0.000 0.775 358 G HN 0.237 nan 8.290 nan 0.000 0.545 359 F N 1.423 121.324 119.950 -0.082 0.000 2.259 359 F HA 0.051 4.577 4.527 -0.001 0.000 0.298 359 F C 2.368 178.153 175.800 -0.025 0.000 1.088 359 F CA 1.138 59.130 58.000 -0.014 0.000 1.358 359 F CB 0.055 39.105 39.000 0.083 0.000 1.040 359 F HN 0.053 nan 8.300 nan 0.000 0.505 360 D N 0.263 120.733 120.400 0.116 0.000 2.117 360 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 360 D C 2.450 178.733 176.300 -0.027 0.000 0.987 360 D CA 1.132 55.156 54.000 0.041 0.000 0.829 360 D CB -0.542 40.267 40.800 0.016 0.000 0.961 360 D HN 0.244 nan 8.370 nan 0.000 0.460 361 L N 0.152 121.316 121.223 -0.097 0.000 2.083 361 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 361 L C 2.425 179.210 176.870 -0.143 0.000 1.083 361 L CA 0.465 55.197 54.840 -0.181 0.000 0.752 361 L CB -0.306 41.527 42.059 -0.377 0.000 0.899 361 L HN 0.065 nan 8.230 nan 0.000 0.433 362 L N -0.028 121.114 121.223 -0.135 0.000 2.005 362 L HA -0.168 4.171 4.340 -0.001 0.000 0.207 362 L C 2.714 179.560 176.870 -0.039 0.000 1.072 362 L CA 1.686 56.462 54.840 -0.107 0.000 0.744 362 L CB -0.371 41.589 42.059 -0.167 0.000 0.895 362 L HN 0.054 nan 8.230 nan 0.000 0.433 363 R N -0.603 119.896 120.500 -0.001 0.000 2.152 363 R HA -0.094 4.245 4.340 -0.001 0.000 0.232 363 R C 2.313 178.621 176.300 0.013 0.000 1.117 363 R CA 1.281 57.398 56.100 0.028 0.000 0.981 363 R CB -0.558 29.778 30.300 0.060 0.000 0.870 363 R HN 0.642 nan 8.270 nan 0.000 0.451 364 S N -0.900 114.797 115.700 -0.005 0.000 2.489 364 S HA 0.065 4.534 4.470 -0.001 0.000 0.228 364 S C 1.561 176.156 174.600 -0.008 0.000 0.995 364 S CA 0.621 58.817 58.200 -0.007 0.000 0.934 364 S CB 0.450 63.640 63.200 -0.016 0.000 0.771 364 S HN 0.506 nan 8.310 nan 0.000 0.522 365 G N 0.911 109.704 108.800 -0.012 0.000 2.175 365 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.244 365 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.244 365 G C 0.592 175.488 174.900 -0.007 0.000 0.982 365 G CA 0.365 45.460 45.100 -0.008 0.000 0.641 365 G HN 0.553 nan 8.290 nan 0.000 0.527 366 E N 0.512 120.704 120.200 -0.014 0.000 2.107 366 E HA 0.098 4.447 4.350 -0.001 0.000 0.191 366 E C 1.805 178.443 176.600 0.063 0.000 0.982 366 E CA 1.065 57.475 56.400 0.017 0.000 0.809 366 E CB -0.001 29.703 29.700 0.007 0.000 0.756 366 E HN 0.719 nan 8.360 nan 0.000 0.459 367 S N -0.600 115.096 115.700 -0.007 0.000 2.722 367 S HA 0.327 4.796 4.470 -0.001 0.000 0.292 367 S C 0.715 175.346 174.600 0.052 0.000 1.135 367 S CA -0.936 57.300 58.200 0.060 0.000 1.003 367 S CB 1.451 64.583 63.200 -0.114 0.000 1.067 367 S HN -0.093 nan 8.310 nan 0.000 0.546 368 I N -0.069 120.553 120.570 0.088 0.000 4.518 368 I HA 0.359 4.528 4.170 -0.001 0.000 0.231 368 I C 0.618 176.756 176.117 0.035 0.000 1.003 368 I CA 0.432 61.767 61.300 0.058 0.000 1.610 368 I CB -0.629 37.411 38.000 0.068 0.000 1.481 368 I HN 0.515 nan 8.210 nan 0.000 0.462 369 R N 1.292 121.822 120.500 0.051 0.000 2.387 369 R HA 0.427 4.766 4.340 -0.001 0.000 0.314 369 R C -0.942 175.381 176.300 0.038 0.000 0.958 369 R CA -0.300 55.815 56.100 0.024 0.000 0.846 369 R CB 1.308 31.627 30.300 0.031 0.000 1.147 369 R HN 0.193 nan 8.270 nan 0.000 0.447 370 T N 4.375 118.920 114.554 -0.015 0.000 2.744 370 T HA 0.403 4.752 4.350 -0.001 0.000 0.291 370 T C 0.496 175.183 174.700 -0.020 0.000 0.957 370 T CA -0.419 61.675 62.100 -0.010 0.000 1.002 370 T CB 0.666 69.478 68.868 -0.093 0.000 0.919 370 T HN 0.190 nan 8.240 nan 0.000 0.468 371 I N 4.570 125.143 120.570 0.005 0.000 2.331 371 I HA 0.333 4.502 4.170 -0.001 0.000 0.292 371 I C 0.095 176.204 176.117 -0.014 0.000 0.998 371 I CA -0.784 60.519 61.300 0.006 0.000 1.267 371 I CB 0.892 38.901 38.000 0.015 0.000 1.386 371 I HN 0.479 nan 8.210 nan 0.000 0.476 372 L N 6.313 127.523 121.223 -0.022 0.000 2.275 372 L HA 0.419 4.759 4.340 -0.001 0.000 0.288 372 L C 0.468 177.260 176.870 -0.129 0.000 1.046 372 L CA -0.477 54.306 54.840 -0.094 0.000 0.805 372 L CB 1.472 43.455 42.059 -0.126 0.000 1.193 372 L HN 0.643 nan 8.230 nan 0.000 0.426 373 T N -0.834 113.634 114.554 -0.144 0.000 2.859 373 T HA 0.611 4.960 4.350 -0.001 0.000 0.281 373 T C -0.206 174.363 174.700 -0.219 0.000 1.005 373 T CA -0.601 61.446 62.100 -0.088 0.000 1.025 373 T CB 1.258 70.124 68.868 -0.003 0.000 0.977 373 T HN 0.077 nan 8.240 nan 0.000 0.458 374 F N 0.000 119.943 119.950 -0.011 0.000 2.286 374 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 374 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 374 F CB 0.000 38.897 39.000 -0.172 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574