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 1a71_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLWTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGAGLSVIMG 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 0.000 174.589 174.600 -0.018 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 T N 0.270 114.808 114.554 -0.026 0.000 2.975 2 T HA 0.545 4.916 4.350 0.034 0.000 0.257 2 T C 0.805 175.474 174.700 -0.051 0.000 1.003 2 T CA 0.546 62.614 62.100 -0.054 0.000 0.932 2 T CB 0.066 68.876 68.868 -0.097 0.000 1.087 2 T HN 1.149 nan 8.240 nan 0.000 0.512 3 A N 1.153 123.955 122.820 -0.029 0.000 2.566 3 A HA 0.491 4.832 4.320 0.034 0.000 0.245 3 A C 1.798 179.365 177.584 -0.028 0.000 1.056 3 A CA 0.515 52.537 52.037 -0.024 0.000 0.757 3 A CB -1.189 17.803 19.000 -0.014 0.000 0.979 3 A HN 1.550 nan 8.150 nan 0.000 0.508 4 G N 1.572 110.353 108.800 -0.032 0.000 2.184 4 G HA2 -0.284 3.697 3.960 0.034 0.000 0.264 4 G HA3 -0.284 3.697 3.960 0.034 0.000 0.264 4 G C 0.195 175.075 174.900 -0.033 0.000 0.975 4 G CA 1.071 46.153 45.100 -0.031 0.000 0.642 4 G HN 1.493 nan 8.290 nan 0.000 0.536 5 K N -0.580 119.795 120.400 -0.042 0.000 2.350 5 K HA 0.806 5.146 4.320 0.034 0.000 0.241 5 K C -0.085 176.482 176.600 -0.055 0.000 0.994 5 K CA -1.069 55.193 56.287 -0.042 0.000 0.839 5 K CB 2.368 34.846 32.500 -0.037 0.000 1.244 5 K HN 0.105 nan 8.250 nan 0.000 0.443 6 V N 2.317 122.204 119.914 -0.045 0.000 2.655 6 V HA 0.133 4.273 4.120 0.034 0.000 0.300 6 V C 0.169 176.222 176.094 -0.068 0.000 1.044 6 V CA -0.031 62.242 62.300 -0.045 0.000 1.095 6 V CB 0.321 32.131 31.823 -0.021 0.000 0.952 6 V HN 0.578 nan 8.190 nan 0.000 0.485 7 I N 5.238 125.753 120.570 -0.092 0.000 2.378 7 I HA 0.409 4.600 4.170 0.034 0.000 0.291 7 I C 0.030 176.110 176.117 -0.063 0.000 0.992 7 I CA -0.657 60.555 61.300 -0.146 0.000 1.154 7 I CB 1.547 39.327 38.000 -0.366 0.000 1.315 7 I HN 0.543 nan 8.210 nan 0.000 0.448 8 K N 5.735 126.117 120.400 -0.030 0.000 2.156 8 K HA 0.681 5.022 4.320 0.034 0.000 0.271 8 K C -0.660 175.974 176.600 0.056 0.000 0.995 8 K CA -0.487 55.818 56.287 0.031 0.000 0.890 8 K CB 1.740 34.262 32.500 0.037 0.000 1.073 8 K HN 0.817 nan 8.250 nan 0.000 0.454 9 C N -0.575 118.791 119.300 0.110 0.000 3.272 9 C HA 0.497 4.978 4.460 0.034 0.000 0.363 9 C C -1.489 173.610 174.990 0.182 0.000 1.514 9 C CA -1.254 57.863 59.018 0.166 0.000 1.185 9 C CB 0.905 28.796 27.740 0.251 0.000 1.716 9 C HN 0.740 nan 8.230 nan 0.000 0.440 10 K N 0.785 121.327 120.400 0.236 0.000 2.123 10 K HA 0.816 5.156 4.320 0.034 0.000 0.259 10 K C -0.377 176.451 176.600 0.380 0.000 0.960 10 K CA 0.083 56.530 56.287 0.266 0.000 0.872 10 K CB 2.014 34.670 32.500 0.260 0.000 1.079 10 K HN 1.129 nan 8.250 nan 0.000 0.440 11 A N 0.789 123.802 122.820 0.321 0.000 2.587 11 A HA 0.700 5.041 4.320 0.034 0.000 0.293 11 A C -1.626 176.114 177.584 0.261 0.000 1.087 11 A CA -0.780 51.483 52.037 0.376 0.000 0.692 11 A CB 1.686 20.737 19.000 0.085 0.000 1.291 11 A HN 0.656 nan 8.150 nan 0.000 0.407 12 A N 1.030 124.039 122.820 0.315 0.000 2.294 12 A HA 0.584 4.925 4.320 0.034 0.000 0.316 12 A C -0.316 177.366 177.584 0.163 0.000 1.359 12 A CA -0.281 51.824 52.037 0.113 0.000 0.956 12 A CB -0.362 18.570 19.000 -0.113 0.000 1.155 12 A HN 1.179 nan 8.150 nan 0.000 0.544 13 V N 3.323 123.268 119.914 0.050 0.000 2.539 13 V HA 0.348 4.489 4.120 0.034 0.000 0.292 13 V C -0.130 175.853 176.094 -0.185 0.000 1.045 13 V CA -0.536 61.644 62.300 -0.200 0.000 0.945 13 V CB 1.397 32.873 31.823 -0.578 0.000 0.993 13 V HN 0.769 nan 8.190 nan 0.000 0.464 14 L N 3.859 124.940 121.223 -0.236 0.000 2.276 14 L HA 0.446 4.806 4.340 0.034 0.000 0.286 14 L C -0.093 176.605 176.870 -0.286 0.000 1.024 14 L CA 0.260 54.945 54.840 -0.258 0.000 0.826 14 L CB 1.050 42.969 42.059 -0.233 0.000 1.211 14 L HN 0.738 nan 8.230 nan 0.000 0.422 15 W N 2.197 123.454 121.300 -0.071 0.000 2.539 15 W HA 0.215 4.896 4.660 0.034 0.000 0.281 15 W C 0.572 177.063 176.519 -0.047 0.000 1.220 15 W CA -0.061 57.262 57.345 -0.037 0.000 1.332 15 W CB 0.430 29.869 29.460 -0.034 0.000 1.095 15 W HN 0.404 nan 8.180 nan 0.000 0.571 16 E N -0.645 119.629 120.200 0.123 0.000 2.433 16 E HA 0.233 4.604 4.350 0.034 0.000 0.273 16 E C -0.957 175.612 176.600 -0.050 0.000 0.950 16 E CA -0.866 55.558 56.400 0.040 0.000 0.796 16 E CB 2.015 31.734 29.700 0.032 0.000 1.330 16 E HN -0.166 nan 8.360 nan 0.000 0.455 17 E N 0.859 121.029 120.200 -0.049 0.000 2.349 17 E HA 0.138 4.508 4.350 0.034 0.000 0.262 17 E C -0.686 175.860 176.600 -0.090 0.000 1.088 17 E CA -0.234 56.117 56.400 -0.081 0.000 0.899 17 E CB 0.554 30.225 29.700 -0.048 0.000 1.044 17 E HN 0.367 nan 8.360 nan 0.000 0.420 18 K N 0.426 120.758 120.400 -0.113 0.000 3.069 18 K HA -0.193 4.148 4.320 0.034 0.000 0.267 18 K C -0.603 175.927 176.600 -0.116 0.000 1.082 18 K CA 0.761 56.989 56.287 -0.098 0.000 0.782 18 K CB -0.878 31.590 32.500 -0.053 0.000 1.230 18 K HN 0.269 nan 8.250 nan 0.000 0.488 19 K N -0.231 120.062 120.400 -0.179 0.000 2.385 19 K HA 0.459 4.800 4.320 0.034 0.000 0.248 19 K C -2.673 173.753 176.600 -0.291 0.000 0.955 19 K CA -2.269 53.917 56.287 -0.168 0.000 0.816 19 K CB 1.640 34.075 32.500 -0.108 0.000 1.250 19 K HN -0.260 nan 8.250 nan 0.000 0.434 20 P HA 0.156 nan 4.420 nan 0.000 0.272 20 P C -0.423 176.704 177.300 -0.288 0.000 1.223 20 P CA -0.126 62.835 63.100 -0.233 0.000 0.784 20 P CB 0.265 31.913 31.700 -0.087 0.000 0.923 21 F N -0.135 119.723 119.950 -0.154 0.000 2.496 21 F HA 0.189 4.736 4.527 0.033 0.000 0.344 21 F C 1.459 177.222 175.800 -0.061 0.000 1.155 21 F CA 0.586 58.505 58.000 -0.134 0.000 1.302 21 F CB 0.331 39.204 39.000 -0.212 0.000 1.159 21 F HN 0.096 nan 8.300 nan 0.000 0.595 22 S N 3.724 119.532 115.700 0.179 0.000 2.532 22 S HA 0.432 4.923 4.470 0.034 0.000 0.318 22 S C -0.546 174.128 174.600 0.122 0.000 1.083 22 S CA -0.803 57.506 58.200 0.181 0.000 1.131 22 S CB -0.393 63.043 63.200 0.394 0.000 0.973 22 S HN 0.358 nan 8.310 nan 0.000 0.468 23 I N 6.195 126.781 120.570 0.027 0.000 2.389 23 I HA 0.243 4.434 4.170 0.034 0.000 0.295 23 I C 0.598 176.740 176.117 0.041 0.000 1.117 23 I CA 0.373 61.647 61.300 -0.042 0.000 1.317 23 I CB -0.919 36.974 38.000 -0.177 0.000 1.431 23 I HN 0.745 nan 8.210 nan 0.000 0.521 24 E N 4.302 124.559 120.200 0.095 0.000 2.445 24 E HA 0.448 4.819 4.350 0.034 0.000 0.279 24 E C -1.027 175.651 176.600 0.130 0.000 1.018 24 E CA -1.018 55.453 56.400 0.119 0.000 0.816 24 E CB 1.558 31.358 29.700 0.166 0.000 1.356 24 E HN 0.408 nan 8.360 nan 0.000 0.462 25 E N 0.909 121.183 120.200 0.122 0.000 2.373 25 E HA 0.296 4.667 4.350 0.034 0.000 0.267 25 E C -0.535 176.139 176.600 0.123 0.000 1.032 25 E CA -0.567 55.904 56.400 0.120 0.000 0.889 25 E CB 1.109 30.869 29.700 0.099 0.000 0.984 25 E HN 0.446 nan 8.360 nan 0.000 0.425 26 V N 0.471 120.456 119.914 0.118 0.000 3.130 26 V HA 0.552 4.693 4.120 0.034 0.000 0.310 26 V C -0.966 175.205 176.094 0.129 0.000 1.158 26 V CA -0.998 61.373 62.300 0.120 0.000 1.029 26 V CB 1.931 33.806 31.823 0.086 0.000 1.057 26 V HN 0.718 nan 8.190 nan 0.000 0.436 27 E N 1.188 121.471 120.200 0.138 0.000 2.158 27 E HA 0.634 5.004 4.350 0.034 0.000 0.271 27 E C -1.416 175.272 176.600 0.147 0.000 0.911 27 E CA -0.760 55.706 56.400 0.108 0.000 0.767 27 E CB 2.412 32.158 29.700 0.075 0.000 1.120 27 E HN 0.614 nan 8.360 nan 0.000 0.405 28 V N 2.545 122.524 119.914 0.108 0.000 2.334 28 V HA 0.360 4.500 4.120 0.034 0.000 0.281 28 V C 0.347 176.431 176.094 -0.017 0.000 1.016 28 V CA -0.832 61.519 62.300 0.086 0.000 0.832 28 V CB 1.035 32.952 31.823 0.157 0.000 0.999 28 V HN 0.794 nan 8.190 nan 0.000 0.439 29 A N 8.582 131.370 122.820 -0.054 0.000 2.483 29 A HA 0.539 4.880 4.320 0.034 0.000 0.238 29 A C -1.868 175.680 177.584 -0.060 0.000 1.070 29 A CA -0.837 51.167 52.037 -0.055 0.000 0.770 29 A CB -0.172 18.793 19.000 -0.059 0.000 1.008 29 A HN 0.648 nan 8.150 nan 0.000 0.497 30 P HA 0.176 nan 4.420 nan 0.000 0.272 30 P C -2.688 174.586 177.300 -0.042 0.000 1.230 30 P CA -1.158 61.915 63.100 -0.045 0.000 0.788 30 P CB -0.310 31.365 31.700 -0.041 0.000 0.949 31 P HA 0.139 nan 4.420 nan 0.000 0.271 31 P C -0.055 177.223 177.300 -0.038 0.000 1.220 31 P CA 0.283 63.363 63.100 -0.033 0.000 0.768 31 P CB 0.842 32.528 31.700 -0.023 0.000 0.848 32 K N 1.754 122.132 120.400 -0.036 0.000 2.318 32 K HA 0.475 4.815 4.320 0.034 0.000 0.243 32 K C 0.601 177.177 176.600 -0.040 0.000 1.047 32 K CA -0.709 55.558 56.287 -0.033 0.000 0.937 32 K CB 0.291 32.776 32.500 -0.024 0.000 1.225 32 K HN 0.500 nan 8.250 nan 0.000 0.506 33 A N 1.326 124.122 122.820 -0.040 0.000 2.565 33 A HA -0.035 4.305 4.320 0.034 0.000 0.237 33 A C -0.057 177.512 177.584 -0.025 0.000 1.053 33 A CA 0.329 52.307 52.037 -0.099 0.000 0.755 33 A CB -0.466 18.511 19.000 -0.039 0.000 0.980 33 A HN 0.914 nan 8.150 nan 0.000 0.506 34 H N -0.271 118.786 119.070 -0.022 0.000 2.861 34 H HA -0.134 4.443 4.556 0.034 0.000 0.289 34 H C -0.048 175.264 175.328 -0.028 0.000 1.176 34 H CA 1.602 57.636 56.048 -0.024 0.000 1.146 34 H CB -1.528 28.219 29.762 -0.026 0.000 1.330 34 H HN 0.886 nan 8.280 nan 0.000 0.379 35 E N -0.149 120.064 120.200 0.022 0.000 2.299 35 E HA 0.695 5.066 4.350 0.034 0.000 0.265 35 E C -0.315 176.283 176.600 -0.003 0.000 0.911 35 E CA -1.045 55.359 56.400 0.007 0.000 0.789 35 E CB 3.032 32.724 29.700 -0.013 0.000 1.246 35 E HN -0.032 nan 8.360 nan 0.000 0.427 36 V N 1.521 121.438 119.914 0.005 0.000 2.638 36 V HA 0.390 4.530 4.120 0.034 0.000 0.306 36 V C -0.594 175.517 176.094 0.027 0.000 1.052 36 V CA -0.807 61.500 62.300 0.012 0.000 0.885 36 V CB 1.873 33.705 31.823 0.014 0.000 0.999 36 V HN 0.541 nan 8.190 nan 0.000 0.424 37 R N 4.186 124.709 120.500 0.038 0.000 2.229 37 R HA 0.712 5.073 4.340 0.034 0.000 0.328 37 R C -1.111 175.250 176.300 0.102 0.000 1.009 37 R CA -0.323 55.824 56.100 0.079 0.000 0.864 37 R CB 0.764 31.110 30.300 0.077 0.000 1.085 37 R HN 0.718 nan 8.270 nan 0.000 0.453 38 I N 3.589 124.213 120.570 0.090 0.000 2.441 38 I HA 0.287 4.477 4.170 0.034 0.000 0.295 38 I C -0.112 175.935 176.117 -0.117 0.000 0.994 38 I CA -0.832 60.472 61.300 0.006 0.000 1.144 38 I CB 1.925 39.905 38.000 -0.034 0.000 1.314 38 I HN 0.439 nan 8.210 nan 0.000 0.445 39 K N 6.166 126.395 120.400 -0.286 0.000 2.267 39 K HA 0.360 4.701 4.320 0.034 0.000 0.282 39 K C -0.567 175.702 176.600 -0.552 0.000 1.078 39 K CA -0.732 55.099 56.287 -0.761 0.000 0.903 39 K CB 0.781 32.904 32.500 -0.628 0.000 1.111 39 K HN 0.443 nan 8.250 nan 0.000 0.475 40 M N 4.232 123.395 119.600 -0.729 0.000 2.228 40 M HA 0.016 4.516 4.480 0.034 0.000 0.351 40 M C 0.240 176.202 176.300 -0.563 0.000 1.233 40 M CA 0.245 55.101 55.300 -0.741 0.000 1.129 40 M CB 1.471 33.280 32.600 -1.318 0.000 1.604 40 M HN 0.556 nan 8.290 nan 0.000 0.457 41 V N 2.314 122.115 119.914 -0.188 0.000 3.013 41 V HA 0.530 4.670 4.120 0.034 0.000 0.238 41 V C 0.239 176.485 176.094 0.254 0.000 1.161 41 V CA 0.790 63.109 62.300 0.032 0.000 1.170 41 V CB 0.281 32.102 31.823 -0.005 0.000 0.917 41 V HN 0.890 nan 8.190 nan 0.000 0.478 42 A N -0.938 122.015 122.820 0.221 0.000 2.549 42 A HA 0.745 5.086 4.320 0.034 0.000 0.297 42 A C -0.722 176.998 177.584 0.226 0.000 1.061 42 A CA -0.164 52.000 52.037 0.211 0.000 0.690 42 A CB 2.102 21.153 19.000 0.086 0.000 1.287 42 A HN 0.044 nan 8.150 nan 0.000 0.402 43 T N 0.321 114.991 114.554 0.194 0.000 2.952 43 T HA 0.653 5.023 4.350 0.034 0.000 0.305 43 T C 0.031 174.792 174.700 0.102 0.000 1.064 43 T CA 0.326 62.545 62.100 0.198 0.000 1.008 43 T CB 1.250 70.350 68.868 0.386 0.000 1.078 43 T HN 1.620 nan 8.240 nan 0.000 0.459 44 G N 2.894 111.737 108.800 0.073 0.000 2.412 44 G HA2 0.641 4.622 3.960 0.034 0.000 0.318 44 G HA3 0.641 4.622 3.960 0.034 0.000 0.318 44 G C -0.395 174.511 174.900 0.009 0.000 1.146 44 G CA -0.736 44.370 45.100 0.011 0.000 0.882 44 G HN 0.841 nan 8.290 nan 0.000 0.501 45 I N 1.591 122.104 120.570 -0.094 0.000 2.282 45 I HA 0.154 4.345 4.170 0.034 0.000 0.290 45 I C 0.573 176.577 176.117 -0.187 0.000 1.090 45 I CA -0.423 60.749 61.300 -0.213 0.000 1.231 45 I CB 0.567 38.223 38.000 -0.572 0.000 1.434 45 I HN 0.342 nan 8.210 nan 0.000 0.487 46 C N 5.926 125.171 119.300 -0.091 0.000 2.459 46 C HA 0.287 4.767 4.460 0.034 0.000 0.374 46 C C 2.160 177.126 174.990 -0.040 0.000 1.241 46 C CA -0.482 58.508 59.018 -0.047 0.000 2.352 46 C CB 1.174 28.913 27.740 -0.001 0.000 2.490 46 C HN 0.924 nan 8.230 nan 0.000 0.583 47 R N 2.054 122.502 120.500 -0.087 0.000 2.120 47 R HA -0.052 4.308 4.340 0.034 0.000 0.234 47 R C 2.146 178.230 176.300 -0.360 0.000 1.123 47 R CA 2.337 58.317 56.100 -0.199 0.000 0.975 47 R CB -0.735 29.423 30.300 -0.238 0.000 0.866 47 R HN 0.840 nan 8.270 nan 0.000 0.446 48 S N 0.796 116.372 115.700 -0.207 0.000 2.419 48 S HA -0.113 4.378 4.470 0.034 0.000 0.235 48 S C 1.116 175.777 174.600 0.103 0.000 1.019 48 S CA 1.369 59.519 58.200 -0.084 0.000 0.982 48 S CB -0.255 62.915 63.200 -0.051 0.000 0.789 48 S HN 0.437 nan 8.310 nan 0.000 0.490 49 D N 1.129 121.656 120.400 0.213 0.000 2.117 49 D HA -0.094 4.566 4.640 0.034 0.000 0.198 49 D C 1.664 178.172 176.300 0.347 0.000 0.982 49 D CA 1.076 55.229 54.000 0.255 0.000 0.828 49 D CB -0.394 40.714 40.800 0.513 0.000 0.967 49 D HN 0.371 nan 8.370 nan 0.000 0.464 50 D N -0.220 120.450 120.400 0.450 0.000 2.178 50 D HA -0.166 4.494 4.640 0.034 0.000 0.202 50 D C 1.831 178.280 176.300 0.249 0.000 0.974 50 D CA 0.955 55.201 54.000 0.410 0.000 0.841 50 D CB 0.086 41.116 40.800 0.383 0.000 0.953 50 D HN 0.094 nan 8.370 nan 0.000 0.478 51 H N -0.530 118.617 119.070 0.128 0.000 2.387 51 H HA -0.066 4.512 4.556 0.037 0.000 0.299 51 H C 2.248 177.588 175.328 0.020 0.000 1.099 51 H CA 1.085 57.172 56.048 0.066 0.000 1.315 51 H CB -0.523 29.276 29.762 0.062 0.000 1.380 51 H HN 0.124 nan 8.280 nan 0.000 0.513 52 V N 0.019 119.996 119.914 0.104 0.000 2.358 52 V HA -0.188 3.953 4.120 0.034 0.000 0.246 52 V C 2.676 178.743 176.094 -0.045 0.000 1.047 52 V CA 1.352 63.630 62.300 -0.038 0.000 1.035 52 V CB -0.684 30.973 31.823 -0.276 0.000 0.658 52 V HN 0.208 nan 8.190 nan 0.000 0.452 53 V N 1.160 121.049 119.914 -0.042 0.000 2.343 53 V HA -0.207 3.933 4.120 0.034 0.000 0.247 53 V C 2.554 178.611 176.094 -0.062 0.000 1.051 53 V CA 2.278 64.502 62.300 -0.128 0.000 1.036 53 V CB -0.798 30.902 31.823 -0.206 0.000 0.654 53 V HN 0.756 nan 8.190 nan 0.000 0.451 54 S N -0.343 115.365 115.700 0.014 0.000 2.527 54 S HA 0.228 4.719 4.470 0.034 0.000 0.222 54 S C 1.703 176.307 174.600 0.006 0.000 0.985 54 S CA 0.780 58.993 58.200 0.022 0.000 0.921 54 S CB 0.473 63.717 63.200 0.073 0.000 0.772 54 S HN 1.176 nan 8.310 nan 0.000 0.529 55 G N 0.304 109.106 108.800 0.003 0.000 2.157 55 G HA2 -0.283 3.697 3.960 0.034 0.000 0.248 55 G HA3 -0.283 3.697 3.960 0.034 0.000 0.248 55 G C 0.717 175.608 174.900 -0.015 0.000 0.979 55 G CA 0.536 45.632 45.100 -0.006 0.000 0.650 55 G HN 0.478 nan 8.290 nan 0.000 0.529 56 T N -0.523 114.016 114.554 -0.025 0.000 2.812 56 T HA 0.112 4.482 4.350 0.034 0.000 0.264 56 T C 0.895 175.542 174.700 -0.087 0.000 1.042 56 T CA 1.532 63.564 62.100 -0.113 0.000 1.140 56 T CB 0.029 68.718 68.868 -0.299 0.000 0.870 56 T HN 0.618 nan 8.240 nan 0.000 0.445 57 L N 2.618 123.841 121.223 0.000 0.000 2.295 57 L HA 0.516 4.876 4.340 0.034 0.000 0.281 57 L C -0.824 176.085 176.870 0.065 0.000 1.018 57 L CA -0.821 54.054 54.840 0.059 0.000 0.841 57 L CB 0.789 42.944 42.059 0.161 0.000 1.218 57 L HN -0.164 nan 8.230 nan 0.000 0.424 58 V N 4.553 124.494 119.914 0.045 0.000 2.488 58 V HA 0.549 4.690 4.120 0.034 0.000 0.277 58 V C 0.499 176.630 176.094 0.062 0.000 1.046 58 V CA 0.056 62.377 62.300 0.036 0.000 0.986 58 V CB 1.029 32.861 31.823 0.015 0.000 0.989 58 V HN 0.899 nan 8.190 nan 0.000 0.475 59 T N 6.083 120.669 114.554 0.053 0.000 2.932 59 T HA 0.475 4.846 4.350 0.034 0.000 0.318 59 T C -2.950 171.733 174.700 -0.028 0.000 1.265 59 T CA -1.276 60.862 62.100 0.063 0.000 1.036 59 T CB 2.113 71.121 68.868 0.233 0.000 1.209 59 T HN 0.420 nan 8.240 nan 0.000 0.484 60 P HA 0.296 nan 4.420 nan 0.000 0.262 60 P C -1.117 176.072 177.300 -0.185 0.000 1.182 60 P CA -0.295 62.609 63.100 -0.328 0.000 0.761 60 P CB 0.282 31.447 31.700 -0.891 0.000 0.795 61 L N 6.014 127.232 121.223 -0.009 0.000 2.334 61 L HA 0.575 4.935 4.340 0.034 0.000 0.270 61 L C -1.941 175.070 176.870 0.235 0.000 1.018 61 L CA -1.981 52.918 54.840 0.098 0.000 0.811 61 L CB 0.616 42.700 42.059 0.042 0.000 1.271 61 L HN 0.333 nan 8.230 nan 0.000 0.443 62 P HA 0.245 nan 4.420 nan 0.000 0.274 62 P C -1.108 176.197 177.300 0.008 0.000 1.231 62 P CA -0.119 62.972 63.100 -0.015 0.000 0.790 62 P CB 1.895 33.473 31.700 -0.204 0.000 0.951 63 V N 2.777 122.636 119.914 -0.091 0.000 3.159 63 V HA 0.476 4.616 4.120 0.034 0.000 0.308 63 V C -1.025 175.011 176.094 -0.096 0.000 1.190 63 V CA -1.145 61.150 62.300 -0.009 0.000 1.037 63 V CB 2.317 34.177 31.823 0.061 0.000 1.060 63 V HN 0.365 nan 8.190 nan 0.000 0.437 64 I N 4.809 125.327 120.570 -0.087 0.000 2.371 64 I HA 0.588 4.779 4.170 0.034 0.000 0.282 64 I C 0.728 176.822 176.117 -0.038 0.000 1.031 64 I CA -0.216 61.005 61.300 -0.132 0.000 1.180 64 I CB 1.256 38.989 38.000 -0.445 0.000 1.336 64 I HN 0.845 nan 8.210 nan 0.000 0.467 65 A N 4.801 127.578 122.820 -0.071 0.000 2.372 65 A HA 0.837 5.177 4.320 0.034 0.000 0.271 65 A C 0.631 177.806 177.584 -0.682 0.000 1.470 65 A CA 0.320 52.159 52.037 -0.331 0.000 0.827 65 A CB -0.149 18.588 19.000 -0.438 0.000 1.405 65 A HN 0.995 nan 8.150 nan 0.000 0.536 66 G N -2.244 105.988 108.800 -0.947 0.000 2.907 66 G HA2 0.287 4.268 3.960 0.034 0.000 0.686 66 G HA3 0.287 4.268 3.960 0.034 0.000 0.686 66 G C -0.283 174.582 174.900 -0.058 0.000 1.115 66 G CA 0.445 44.888 45.100 -1.095 0.000 0.760 66 G HN 2.280 nan 8.290 nan 0.000 0.620 67 H N -0.202 118.823 119.070 -0.075 0.000 3.943 67 H HA 0.248 4.825 4.556 0.035 0.000 0.265 67 H C 0.194 175.579 175.328 0.096 0.000 1.133 67 H CA 0.525 56.586 56.048 0.023 0.000 1.188 67 H CB 0.647 30.343 29.762 -0.110 0.000 1.486 67 H HN 0.641 nan 8.280 nan 0.000 0.795 68 E N 1.722 121.706 120.200 -0.361 0.000 2.121 68 E HA 0.631 5.001 4.350 0.034 0.000 0.255 68 E C -1.026 175.574 176.600 0.001 0.000 0.906 68 E CA -0.451 55.873 56.400 -0.127 0.000 0.745 68 E CB 0.752 30.309 29.700 -0.238 0.000 1.155 68 E HN 0.500 nan 8.360 nan 0.000 0.424 69 A N 2.775 125.631 122.820 0.060 0.000 2.493 69 A HA 0.921 5.261 4.320 0.034 0.000 0.300 69 A C -1.642 175.972 177.584 0.050 0.000 1.152 69 A CA -0.201 51.878 52.037 0.069 0.000 0.643 69 A CB 1.408 20.461 19.000 0.089 0.000 1.316 69 A HN 0.638 nan 8.150 nan 0.000 0.469 70 A N -1.256 121.583 122.820 0.032 0.000 2.566 70 A HA 0.899 5.239 4.320 0.034 0.000 0.297 70 A C -0.177 177.390 177.584 -0.029 0.000 1.059 70 A CA 0.269 52.310 52.037 0.007 0.000 0.691 70 A CB 1.145 20.152 19.000 0.012 0.000 1.282 70 A HN 2.551 nan 8.150 nan 0.000 0.401 71 G N -0.240 108.529 108.800 -0.050 0.000 2.731 71 G HA2 0.636 4.617 3.960 0.034 0.000 0.309 71 G HA3 0.636 4.617 3.960 0.034 0.000 0.309 71 G C -1.624 173.233 174.900 -0.072 0.000 1.273 71 G CA -0.537 44.505 45.100 -0.098 0.000 0.798 71 G HN 0.808 nan 8.290 nan 0.000 0.509 72 I N 0.752 121.265 120.570 -0.094 0.000 2.436 72 I HA 0.314 4.505 4.170 0.034 0.000 0.289 72 I C -0.006 176.085 176.117 -0.043 0.000 1.010 72 I CA -0.991 60.275 61.300 -0.055 0.000 1.098 72 I CB 2.246 40.217 38.000 -0.048 0.000 1.266 72 I HN 0.142 nan 8.210 nan 0.000 0.434 73 V N 6.118 126.023 119.914 -0.014 0.000 2.557 73 V HA -0.066 4.074 4.120 0.034 0.000 0.301 73 V C 1.329 177.441 176.094 0.030 0.000 1.026 73 V CA 0.511 62.816 62.300 0.008 0.000 1.137 73 V CB 0.548 32.377 31.823 0.010 0.000 0.917 73 V HN 0.877 nan 8.190 nan 0.000 0.484 74 E N 3.547 123.789 120.200 0.070 0.000 2.045 74 E HA 0.002 4.373 4.350 0.034 0.000 0.190 74 E C 0.750 177.388 176.600 0.062 0.000 0.968 74 E CA 1.181 57.649 56.400 0.114 0.000 0.813 74 E CB 0.707 30.564 29.700 0.263 0.000 0.780 74 E HN 0.840 nan 8.360 nan 0.000 0.455 75 S N -0.000 115.728 115.700 0.047 0.000 2.570 75 S HA 0.581 5.072 4.470 0.034 0.000 0.270 75 S C -0.252 174.352 174.600 0.007 0.000 1.149 75 S CA -0.952 57.259 58.200 0.018 0.000 0.837 75 S CB 1.293 64.496 63.200 0.006 0.000 1.124 75 S HN 0.290 nan 8.310 nan 0.000 0.465 76 I N -0.662 119.903 120.570 -0.008 0.000 2.693 76 I HA 0.927 5.118 4.170 0.034 0.000 0.303 76 I C 0.437 176.529 176.117 -0.040 0.000 1.025 76 I CA -1.073 60.215 61.300 -0.021 0.000 1.086 76 I CB 1.483 39.469 38.000 -0.024 0.000 1.268 76 I HN 0.840 nan 8.210 nan 0.000 0.440 77 G N 2.906 111.672 108.800 -0.058 0.000 2.543 77 G HA2 0.325 4.306 3.960 0.034 0.000 0.290 77 G HA3 0.325 4.306 3.960 0.034 0.000 0.290 77 G C -0.563 174.259 174.900 -0.131 0.000 1.310 77 G CA -0.738 44.313 45.100 -0.081 0.000 1.025 77 G HN 0.801 nan 8.290 nan 0.000 0.502 78 E N -0.576 119.535 120.200 -0.149 0.000 2.414 78 E HA 0.335 4.706 4.350 0.034 0.000 0.263 78 E C 1.134 177.503 176.600 -0.385 0.000 1.000 78 E CA 0.986 57.274 56.400 -0.186 0.000 0.914 78 E CB 0.618 30.239 29.700 -0.132 0.000 0.948 78 E HN 0.933 nan 8.360 nan 0.000 0.444 79 G N 1.952 110.564 108.800 -0.313 0.000 2.179 79 G HA2 -0.296 3.684 3.960 0.034 0.000 0.260 79 G HA3 -0.296 3.684 3.960 0.034 0.000 0.260 79 G C 0.381 175.107 174.900 -0.290 0.000 0.977 79 G CA 0.081 44.941 45.100 -0.400 0.000 0.641 79 G HN 0.443 nan 8.290 nan 0.000 0.533 80 V N 1.911 121.693 119.914 -0.220 0.000 2.521 80 V HA 0.448 4.588 4.120 0.034 0.000 0.286 80 V C 1.639 177.725 176.094 -0.012 0.000 1.034 80 V CA 1.476 63.742 62.300 -0.056 0.000 1.045 80 V CB 1.242 33.036 31.823 -0.047 0.000 0.974 80 V HN 0.790 nan 8.190 nan 0.000 0.480 81 T N -1.163 113.409 114.554 0.028 0.000 2.975 81 T HA -0.028 4.342 4.350 0.034 0.000 0.261 81 T C 1.359 176.071 174.700 0.020 0.000 0.984 81 T CA 0.503 62.617 62.100 0.022 0.000 0.911 81 T CB 0.195 69.084 68.868 0.035 0.000 1.127 81 T HN 0.693 nan 8.240 nan 0.000 0.514 82 T N 0.785 115.353 114.554 0.023 0.000 3.051 82 T HA 0.393 4.763 4.350 0.034 0.000 0.255 82 T C 0.642 175.350 174.700 0.013 0.000 1.085 82 T CA 0.450 62.561 62.100 0.018 0.000 1.109 82 T CB -0.289 68.591 68.868 0.020 0.000 0.921 82 T HN 0.647 nan 8.240 nan 0.000 0.488 83 V N -1.597 118.323 119.914 0.010 0.000 3.007 83 V HA 0.824 4.964 4.120 0.034 0.000 0.311 83 V C -1.293 174.803 176.094 0.003 0.000 1.120 83 V CA -1.607 60.698 62.300 0.007 0.000 0.980 83 V CB 2.350 34.178 31.823 0.007 0.000 1.033 83 V HN 0.240 nan 8.190 nan 0.000 0.429 84 R N 1.900 122.402 120.500 0.003 0.000 2.867 84 R HA 0.654 5.014 4.340 0.034 0.000 0.268 84 R C -2.939 173.363 176.300 0.004 0.000 1.014 84 R CA -2.114 53.987 56.100 0.001 0.000 0.946 84 R CB 2.333 32.634 30.300 0.001 0.000 1.208 84 R HN 0.500 nan 8.270 nan 0.000 0.477 85 P HA 0.017 nan 4.420 nan 0.000 0.266 85 P C 0.414 177.719 177.300 0.009 0.000 1.195 85 P CA 1.000 64.106 63.100 0.010 0.000 0.768 85 P CB 0.598 32.305 31.700 0.011 0.000 0.838 86 G N 1.308 110.114 108.800 0.009 0.000 2.217 86 G HA2 -0.185 3.795 3.960 0.034 0.000 0.246 86 G HA3 -0.185 3.795 3.960 0.034 0.000 0.246 86 G C -0.012 174.889 174.900 0.002 0.000 0.990 86 G CA -0.278 44.825 45.100 0.006 0.000 0.627 86 G HN 0.499 nan 8.290 nan 0.000 0.522 87 D N 1.200 121.601 120.400 0.002 0.000 2.341 87 D HA 0.453 5.113 4.640 0.034 0.000 0.245 87 D C 0.694 176.992 176.300 -0.003 0.000 1.106 87 D CA 0.167 54.167 54.000 0.001 0.000 0.905 87 D CB 0.767 41.569 40.800 0.003 0.000 1.202 87 D HN 0.303 nan 8.370 nan 0.000 0.426 88 K N 0.634 121.033 120.400 -0.001 0.000 2.205 88 K HA 0.469 4.810 4.320 0.034 0.000 0.279 88 K C -0.290 176.310 176.600 0.001 0.000 1.027 88 K CA -0.651 55.634 56.287 -0.003 0.000 0.932 88 K CB 1.226 33.728 32.500 0.003 0.000 1.032 88 K HN 0.265 nan 8.250 nan 0.000 0.466 89 V N -0.213 119.699 119.914 -0.003 0.000 3.188 89 V HA 0.607 4.747 4.120 0.034 0.000 0.305 89 V C -0.818 175.279 176.094 0.006 0.000 1.232 89 V CA -1.149 61.153 62.300 0.003 0.000 1.043 89 V CB 1.822 33.645 31.823 0.000 0.000 1.068 89 V HN 0.620 nan 8.190 nan 0.000 0.439 90 I N 1.894 122.473 120.570 0.015 0.000 2.447 90 I HA 0.513 4.703 4.170 0.034 0.000 0.287 90 I C -2.744 173.383 176.117 0.018 0.000 1.023 90 I CA -2.077 59.238 61.300 0.026 0.000 1.083 90 I CB 2.818 40.845 38.000 0.046 0.000 1.245 90 I HN 0.456 nan 8.210 nan 0.000 0.434 91 P HA 0.203 nan 4.420 nan 0.000 0.271 91 P C -0.920 176.379 177.300 -0.002 0.000 1.216 91 P CA -0.097 63.018 63.100 0.026 0.000 0.771 91 P CB 0.500 32.237 31.700 0.061 0.000 0.864 92 L N 4.575 125.757 121.223 -0.068 0.000 2.270 92 L HA 0.279 4.639 4.340 0.034 0.000 0.286 92 L C 1.516 178.259 176.870 -0.212 0.000 1.059 92 L CA -0.540 54.162 54.840 -0.231 0.000 0.839 92 L CB 0.305 42.226 42.059 -0.230 0.000 1.221 92 L HN 0.625 nan 8.230 nan 0.000 0.431 93 W N 1.756 122.936 121.300 -0.201 0.000 2.525 93 W HA 0.014 4.693 4.660 0.032 0.000 0.259 93 W C -0.333 176.086 176.519 -0.167 0.000 1.253 93 W CA -0.099 57.145 57.345 -0.169 0.000 1.262 93 W CB -0.646 28.733 29.460 -0.135 0.000 1.122 93 W HN 0.328 nan 8.180 nan 0.000 0.607 94 T N 3.371 117.477 114.554 -0.747 0.000 2.864 94 T HA 0.316 4.687 4.350 0.034 0.000 0.310 94 T C -2.386 172.107 174.700 -0.346 0.000 1.040 94 T CA -1.189 60.602 62.100 -0.515 0.000 0.977 94 T CB 2.225 70.658 68.868 -0.726 0.000 0.976 94 T HN -0.326 nan 8.240 nan 0.000 0.459 95 P HA 0.248 nan 4.420 nan 0.000 0.275 95 P C -0.583 176.654 177.300 -0.105 0.000 1.270 95 P CA -0.543 62.472 63.100 -0.141 0.000 0.791 95 P CB 0.574 32.207 31.700 -0.111 0.000 1.089 96 Q N 0.034 119.791 119.800 -0.073 0.000 3.412 96 Q HA 0.209 4.569 4.340 0.034 0.000 0.219 96 Q C 0.370 176.347 176.000 -0.039 0.000 0.913 96 Q CA -0.351 55.427 55.803 -0.041 0.000 0.722 96 Q CB -0.280 28.450 28.738 -0.013 0.000 1.385 96 Q HN 0.651 nan 8.270 nan 0.000 0.461 97 C N 0.300 119.570 119.300 -0.050 0.000 2.437 97 C HA 0.293 4.774 4.460 0.034 0.000 0.283 97 C C 1.771 176.738 174.990 -0.038 0.000 1.424 97 C CA 0.797 59.784 59.018 -0.051 0.000 1.782 97 C CB -1.196 26.505 27.740 -0.065 0.000 1.833 97 C HN 1.032 nan 8.230 nan 0.000 0.532 98 G N 0.854 109.640 108.800 -0.024 0.000 2.196 98 G HA2 -0.360 3.620 3.960 0.034 0.000 0.268 98 G HA3 -0.360 3.620 3.960 0.034 0.000 0.268 98 G C 0.974 175.864 174.900 -0.016 0.000 0.975 98 G CA 1.154 46.246 45.100 -0.013 0.000 0.648 98 G HN 0.674 nan 8.290 nan 0.000 0.538 99 K N -0.554 119.830 120.400 -0.027 0.000 2.365 99 K HA 0.246 4.586 4.320 0.034 0.000 0.195 99 K C 1.979 178.564 176.600 -0.025 0.000 1.079 99 K CA 0.518 56.789 56.287 -0.027 0.000 0.979 99 K CB 0.245 32.721 32.500 -0.039 0.000 0.929 99 K HN 0.697 nan 8.250 nan 0.000 0.523 100 C N 0.530 119.811 119.300 -0.031 0.000 2.639 100 C HA 0.276 4.757 4.460 0.034 0.000 0.360 100 C C 1.940 176.923 174.990 -0.012 0.000 1.351 100 C CA -0.856 58.143 59.018 -0.031 0.000 2.408 100 C CB 0.993 28.701 27.740 -0.052 0.000 2.517 100 C HN 0.498 nan 8.230 nan 0.000 0.696 101 R N 0.407 120.899 120.500 -0.013 0.000 2.103 101 R HA -0.104 4.257 4.340 0.034 0.000 0.242 101 R C 1.734 178.051 176.300 0.027 0.000 1.142 101 R CA 2.553 58.657 56.100 0.007 0.000 0.960 101 R CB -0.502 29.793 30.300 -0.009 0.000 0.858 101 R HN 0.794 nan 8.270 nan 0.000 0.439 102 V N 0.265 120.179 119.914 0.000 0.000 2.358 102 V HA -0.278 3.863 4.120 0.034 0.000 0.246 102 V C 2.619 178.749 176.094 0.059 0.000 1.047 102 V CA 1.709 64.018 62.300 0.014 0.000 1.035 102 V CB -0.570 31.242 31.823 -0.017 0.000 0.658 102 V HN 0.509 nan 8.190 nan 0.000 0.452 103 C N 0.088 119.407 119.300 0.031 0.000 2.422 103 C HA -0.120 4.361 4.460 0.034 0.000 0.279 103 C C 2.591 177.612 174.990 0.052 0.000 1.305 103 C CA 0.888 59.927 59.018 0.036 0.000 1.757 103 C CB -1.033 26.711 27.740 0.007 0.000 1.962 103 C HN 0.543 nan 8.230 nan 0.000 0.499 104 K N -0.652 119.780 120.400 0.054 0.000 2.418 104 K HA -0.008 4.332 4.320 0.034 0.000 0.195 104 K C 0.808 177.452 176.600 0.073 0.000 1.035 104 K CA 0.121 56.437 56.287 0.048 0.000 1.003 104 K CB -0.119 32.400 32.500 0.032 0.000 0.793 104 K HN 0.633 nan 8.250 nan 0.000 0.494 105 H N 2.763 121.837 119.070 0.007 0.000 2.722 105 H HA 0.043 4.620 4.556 0.035 0.000 0.328 105 H C -1.727 173.610 175.328 0.015 0.000 1.067 105 H CA -1.561 54.493 56.048 0.010 0.000 1.447 105 H CB 1.487 31.256 29.762 0.012 0.000 1.469 105 H HN -0.104 nan 8.280 nan 0.000 0.544 106 P HA -0.142 nan 4.420 nan 0.000 0.221 106 P C 0.638 177.943 177.300 0.009 0.000 1.145 106 P CA 1.117 64.144 63.100 -0.122 0.000 0.795 106 P CB 0.641 32.229 31.700 -0.187 0.000 0.775 107 E N -0.239 120.061 120.200 0.166 0.000 2.206 107 E HA 0.122 4.492 4.350 0.034 0.000 0.195 107 E C 1.482 178.211 176.600 0.215 0.000 0.935 107 E CA 0.292 56.830 56.400 0.230 0.000 0.875 107 E CB -0.740 29.114 29.700 0.256 0.000 0.841 107 E HN 0.143 nan 8.360 nan 0.000 0.477 108 G N 2.676 111.650 108.800 0.291 0.000 2.491 108 G HA2 0.045 4.025 3.960 0.034 0.000 0.238 108 G HA3 0.045 4.025 3.960 0.034 0.000 0.238 108 G C 0.620 175.587 174.900 0.111 0.000 1.277 108 G CA 0.065 45.227 45.100 0.103 0.000 0.851 108 G HN 0.227 nan 8.290 nan 0.000 0.573 109 N N 0.634 119.400 118.700 0.110 0.000 2.166 109 N HA -0.010 4.750 4.740 0.034 0.000 0.222 109 N C 0.118 175.732 175.510 0.172 0.000 1.282 109 N CA -0.398 52.729 53.050 0.127 0.000 0.890 109 N CB 0.340 38.905 38.487 0.131 0.000 1.114 109 N HN 0.309 nan 8.380 nan 0.000 0.494 110 F N 3.718 123.658 119.950 -0.017 0.000 2.679 110 F HA 0.277 4.825 4.527 0.035 0.000 0.351 110 F C 0.547 176.323 175.800 -0.040 0.000 1.279 110 F CA -1.612 56.368 58.000 -0.033 0.000 1.227 110 F CB -1.041 37.946 39.000 -0.022 0.000 1.623 110 F HN 0.088 nan 8.300 nan 0.000 0.666 111 C N 5.768 125.012 119.300 -0.092 0.000 2.502 111 C HA -0.066 4.414 4.460 0.034 0.000 0.404 111 C C 2.083 176.862 174.990 -0.351 0.000 1.409 111 C CA -0.218 58.692 59.018 -0.179 0.000 1.648 111 C CB -0.789 26.872 27.740 -0.131 0.000 2.571 111 C HN 0.863 nan 8.230 nan 0.000 0.601 112 L N 4.505 125.576 121.223 -0.253 0.000 2.456 112 L HA -0.038 4.323 4.340 0.034 0.000 0.224 112 L C 2.151 178.884 176.870 -0.228 0.000 1.148 112 L CA 1.009 55.693 54.840 -0.260 0.000 0.825 112 L CB -0.434 41.529 42.059 -0.160 0.000 0.937 112 L HN 0.677 nan 8.230 nan 0.000 0.450 113 K N 0.643 120.925 120.400 -0.198 0.000 2.444 113 K HA 0.054 4.394 4.320 0.034 0.000 0.193 113 K C 0.258 176.757 176.600 -0.168 0.000 1.024 113 K CA -0.078 56.117 56.287 -0.153 0.000 1.077 113 K CB -0.671 31.758 32.500 -0.118 0.000 0.833 113 K HN 0.501 nan 8.250 nan 0.000 0.517 114 N N 0.538 119.087 118.700 -0.253 0.000 2.381 114 N HA -0.083 4.677 4.740 0.034 0.000 0.241 114 N C -0.048 175.380 175.510 -0.137 0.000 1.279 114 N CA 0.052 52.972 53.050 -0.218 0.000 0.896 114 N CB 0.588 38.836 38.487 -0.398 0.000 1.118 114 N HN -0.213 nan 8.380 nan 0.000 0.438 115 D N 0.105 120.472 120.400 -0.056 0.000 2.593 115 D HA 0.136 4.797 4.640 0.034 0.000 0.241 115 D C 0.263 176.570 176.300 0.012 0.000 1.257 115 D CA -0.303 53.679 54.000 -0.030 0.000 0.828 115 D CB -0.016 40.765 40.800 -0.031 0.000 1.049 115 D HN 0.547 nan 8.370 nan 0.000 0.490 116 L N -0.302 120.975 121.223 0.090 0.000 2.316 116 L HA 0.151 4.512 4.340 0.034 0.000 0.207 116 L C 2.067 179.046 176.870 0.182 0.000 1.070 116 L CA 1.297 56.240 54.840 0.171 0.000 0.820 116 L CB -0.450 41.826 42.059 0.362 0.000 0.992 116 L HN 0.109 nan 8.230 nan 0.000 0.466 117 S N -0.570 115.255 115.700 0.208 0.000 2.357 117 S HA -0.008 4.483 4.470 0.034 0.000 0.221 117 S C 1.018 175.660 174.600 0.070 0.000 1.031 117 S CA 0.779 59.073 58.200 0.156 0.000 0.982 117 S CB -0.299 62.990 63.200 0.148 0.000 0.853 117 S HN 0.267 nan 8.310 nan 0.000 0.458 118 M N 2.268 121.889 119.600 0.035 0.000 2.236 118 M HA 0.441 4.942 4.480 0.034 0.000 0.228 118 M C -3.142 173.166 176.300 0.013 0.000 0.906 118 M CA -2.128 53.183 55.300 0.018 0.000 0.761 118 M CB 0.573 33.174 32.600 0.002 0.000 1.439 118 M HN -0.018 nan 8.290 nan 0.000 0.394 119 P HA 0.099 nan 4.420 nan 0.000 0.260 119 P C 0.488 177.792 177.300 0.006 0.000 1.185 119 P CA 0.415 63.529 63.100 0.022 0.000 0.763 119 P CB 0.648 32.373 31.700 0.042 0.000 0.776 120 R N 2.663 123.174 120.500 0.017 0.000 2.195 120 R HA 0.204 4.564 4.340 0.034 0.000 0.197 120 R C 1.175 177.519 176.300 0.073 0.000 0.990 120 R CA 0.521 56.640 56.100 0.032 0.000 1.048 120 R CB 0.009 30.334 30.300 0.042 0.000 0.997 120 R HN 0.706 nan 8.270 nan 0.000 0.502 121 G N 2.275 111.142 108.800 0.112 0.000 2.248 121 G HA2 -0.269 3.712 3.960 0.034 0.000 0.263 121 G HA3 -0.269 3.712 3.960 0.034 0.000 0.263 121 G C 0.112 175.245 174.900 0.389 0.000 1.082 121 G CA 0.615 45.871 45.100 0.259 0.000 0.863 121 G HN 0.479 nan 8.290 nan 0.000 0.495 122 T N -3.870 110.790 114.554 0.177 0.000 2.669 122 T HA 0.827 5.198 4.350 0.034 0.000 0.283 122 T C 0.510 175.077 174.700 -0.222 0.000 1.019 122 T CA -1.053 61.069 62.100 0.036 0.000 1.039 122 T CB 1.585 70.479 68.868 0.043 0.000 1.374 122 T HN 0.130 nan 8.240 nan 0.000 0.523 123 M N 1.099 120.508 119.600 -0.317 0.000 2.245 123 M HA 0.359 4.859 4.480 0.034 0.000 0.292 123 M C 1.644 177.856 176.300 -0.146 0.000 1.176 123 M CA -0.592 54.525 55.300 -0.305 0.000 1.035 123 M CB 0.605 33.039 32.600 -0.276 0.000 1.440 123 M HN 0.696 nan 8.290 nan 0.000 0.494 124 Q N 1.080 120.811 119.800 -0.114 0.000 2.234 124 Q HA -0.176 4.184 4.340 0.034 0.000 0.206 124 Q C 0.859 176.822 176.000 -0.063 0.000 0.980 124 Q CA 1.620 57.375 55.803 -0.079 0.000 0.869 124 Q CB -0.444 28.252 28.738 -0.071 0.000 0.912 124 Q HN 0.701 nan 8.270 nan 0.000 0.436 125 D N -1.394 118.968 120.400 -0.063 0.000 2.324 125 D HA 0.060 4.721 4.640 0.034 0.000 0.235 125 D C 1.011 177.291 176.300 -0.034 0.000 1.095 125 D CA 0.701 54.675 54.000 -0.043 0.000 0.871 125 D CB -0.308 40.470 40.800 -0.037 0.000 0.906 125 D HN 0.250 nan 8.370 nan 0.000 0.522 126 G N 0.005 108.783 108.800 -0.037 0.000 2.162 126 G HA2 -0.271 3.709 3.960 0.034 0.000 0.260 126 G HA3 -0.271 3.709 3.960 0.034 0.000 0.260 126 G C 0.449 175.348 174.900 -0.001 0.000 0.976 126 G CA 0.853 45.947 45.100 -0.011 0.000 0.655 126 G HN 0.839 nan 8.290 nan 0.000 0.533 127 T N -2.756 111.783 114.554 -0.024 0.000 2.927 127 T HA 0.792 5.162 4.350 0.034 0.000 0.286 127 T C 0.006 174.701 174.700 -0.008 0.000 1.040 127 T CA 0.276 62.371 62.100 -0.008 0.000 1.010 127 T CB 2.223 71.083 68.868 -0.015 0.000 1.177 127 T HN 1.017 nan 8.240 nan 0.000 0.546 128 S N -1.084 114.645 115.700 0.048 0.000 2.664 128 S HA 0.566 5.057 4.470 0.034 0.000 0.304 128 S C 0.285 174.930 174.600 0.075 0.000 1.099 128 S CA -0.921 57.384 58.200 0.174 0.000 1.003 128 S CB 1.050 64.342 63.200 0.153 0.000 1.092 128 S HN 0.654 nan 8.310 nan 0.000 0.525 129 R N 0.869 121.370 120.500 0.001 0.000 2.476 129 R HA 0.275 4.635 4.340 0.034 0.000 0.276 129 R C -1.219 174.817 176.300 -0.441 0.000 0.941 129 R CA 0.130 56.053 56.100 -0.294 0.000 1.088 129 R CB -0.142 29.905 30.300 -0.421 0.000 1.216 129 R HN 0.496 nan 8.270 nan 0.000 0.533 130 F N 0.358 120.296 119.950 -0.019 0.000 2.458 130 F HA 0.448 4.995 4.527 0.034 0.000 0.336 130 F C 0.354 176.134 175.800 -0.033 0.000 1.114 130 F CA -0.744 57.217 58.000 -0.065 0.000 0.987 130 F CB 2.003 40.903 39.000 -0.167 0.000 1.130 130 F HN -0.343 nan 8.300 nan 0.000 0.458 131 T N 1.950 116.625 114.554 0.202 0.000 2.881 131 T HA 0.472 4.843 4.350 0.034 0.000 0.290 131 T C -1.455 173.328 174.700 0.138 0.000 1.000 131 T CA -0.600 61.580 62.100 0.132 0.000 0.978 131 T CB 1.508 70.434 68.868 0.097 0.000 0.997 131 T HN 0.753 nan 8.240 nan 0.000 0.443 132 C N 4.188 123.579 119.300 0.153 0.000 2.481 132 C HA 0.605 5.085 4.460 0.034 0.000 0.324 132 C C 0.771 175.924 174.990 0.271 0.000 1.170 132 C CA -0.482 58.661 59.018 0.208 0.000 1.361 132 C CB -0.204 27.663 27.740 0.211 0.000 1.977 132 C HN 1.101 nan 8.230 nan 0.000 0.459 133 R N 3.740 124.361 120.500 0.201 0.000 3.758 133 R HA -0.197 4.163 4.340 0.034 0.000 0.299 133 R C 1.169 177.534 176.300 0.109 0.000 1.182 133 R CA 1.145 57.327 56.100 0.137 0.000 0.809 133 R CB -2.013 28.356 30.300 0.115 0.000 1.249 133 R HN 1.971 nan 8.270 nan 0.000 0.497 134 G N -0.304 108.560 108.800 0.108 0.000 2.179 134 G HA2 -0.375 3.605 3.960 0.034 0.000 0.260 134 G HA3 -0.375 3.605 3.960 0.034 0.000 0.260 134 G C 0.033 174.988 174.900 0.091 0.000 0.977 134 G CA 0.859 46.008 45.100 0.082 0.000 0.641 134 G HN 0.383 nan 8.290 nan 0.000 0.533 135 K N 1.145 121.624 120.400 0.132 0.000 2.156 135 K HA 0.526 4.866 4.320 0.034 0.000 0.271 135 K C -2.735 173.932 176.600 0.112 0.000 0.995 135 K CA -2.066 54.302 56.287 0.135 0.000 0.890 135 K CB 1.642 34.271 32.500 0.215 0.000 1.073 135 K HN 0.006 nan 8.250 nan 0.000 0.454 136 P HA 0.116 nan 4.420 nan 0.000 0.275 136 P C -0.697 176.591 177.300 -0.020 0.000 1.227 136 P CA -0.111 63.004 63.100 0.026 0.000 0.781 136 P CB 0.542 32.237 31.700 -0.009 0.000 0.906 137 I N 2.454 123.018 120.570 -0.009 0.000 2.562 137 I HA 0.312 4.503 4.170 0.034 0.000 0.301 137 I C 0.689 176.783 176.117 -0.039 0.000 1.003 137 I CA -0.834 60.425 61.300 -0.067 0.000 1.127 137 I CB 0.902 38.847 38.000 -0.092 0.000 1.304 137 I HN 0.428 nan 8.210 nan 0.000 0.446 138 H N 3.733 122.853 119.070 0.083 0.000 2.629 138 H HA 0.251 4.828 4.556 0.035 0.000 0.357 138 H C 0.048 175.503 175.328 0.212 0.000 1.121 138 H CA 0.149 56.299 56.048 0.169 0.000 1.406 138 H CB 0.666 30.508 29.762 0.133 0.000 1.456 138 H HN 0.391 nan 8.280 nan 0.000 0.579 139 H N 1.343 120.645 119.070 0.386 0.000 2.508 139 H HA 0.117 4.693 4.556 0.034 0.000 0.358 139 H C -0.803 174.729 175.328 0.340 0.000 1.212 139 H CA -0.249 56.022 56.048 0.371 0.000 1.356 139 H CB 1.297 31.230 29.762 0.285 0.000 1.525 139 H HN 0.386 nan 8.280 nan 0.000 0.578 140 F N 1.768 121.864 119.950 0.244 0.000 2.477 140 F HA 0.194 4.740 4.527 0.032 0.000 0.335 140 F C 0.143 176.023 175.800 0.133 0.000 1.130 140 F CA -0.943 57.133 58.000 0.127 0.000 0.948 140 F CB 0.249 39.273 39.000 0.040 0.000 1.154 140 F HN 0.568 nan 8.300 nan 0.000 0.439 141 L N 6.270 127.258 121.223 -0.391 0.000 3.858 141 L HA -0.306 4.055 4.340 0.034 0.000 0.425 141 L C 1.276 178.113 176.870 -0.056 0.000 1.177 141 L CA 0.925 55.572 54.840 -0.321 0.000 0.943 141 L CB -1.942 39.772 42.059 -0.574 0.000 1.861 141 L HN 1.196 nan 8.230 nan 0.000 0.985 142 G N -1.267 107.554 108.800 0.034 0.000 2.175 142 G HA2 -0.419 3.561 3.960 0.034 0.000 0.265 142 G HA3 -0.419 3.561 3.960 0.034 0.000 0.265 142 G C 0.767 175.746 174.900 0.132 0.000 0.979 142 G CA 1.558 46.692 45.100 0.056 0.000 0.663 142 G HN 0.661 nan 8.290 nan 0.000 0.533 143 T N -4.100 110.559 114.554 0.174 0.000 3.087 143 T HA 0.434 4.804 4.350 0.034 0.000 0.237 143 T C 1.312 176.163 174.700 0.251 0.000 0.990 143 T CA 1.146 63.361 62.100 0.192 0.000 1.160 143 T CB 0.056 69.028 68.868 0.173 0.000 0.923 143 T HN 1.282 nan 8.240 nan 0.000 0.442 144 S N 2.012 117.867 115.700 0.258 0.000 3.484 144 S HA -0.149 4.341 4.470 0.034 0.000 0.384 144 S C 1.033 175.689 174.600 0.094 0.000 0.932 144 S CA 0.719 59.030 58.200 0.186 0.000 1.293 144 S CB -1.883 61.478 63.200 0.270 0.000 0.919 144 S HN 1.031 nan 8.310 nan 0.000 0.540 145 T N -2.402 112.174 114.554 0.037 0.000 3.113 145 T HA 0.136 4.506 4.350 0.034 0.000 0.256 145 T C 0.581 175.426 174.700 0.242 0.000 1.131 145 T CA 0.194 62.335 62.100 0.069 0.000 1.074 145 T CB -0.241 68.674 68.868 0.078 0.000 0.944 145 T HN 0.360 nan 8.240 nan 0.000 0.516 146 F N 2.947 122.945 119.950 0.080 0.000 2.783 146 F HA 0.632 5.180 4.527 0.034 0.000 0.338 146 F C 0.834 176.698 175.800 0.107 0.000 1.178 146 F CA -1.397 56.692 58.000 0.149 0.000 1.343 146 F CB -1.453 37.606 39.000 0.100 0.000 1.496 146 F HN 0.187 nan 8.300 nan 0.000 0.583 147 S N -0.595 115.148 115.700 0.071 0.000 2.537 147 S HA 0.269 4.759 4.470 0.034 0.000 0.270 147 S C 0.623 175.000 174.600 -0.372 0.000 1.142 147 S CA -0.537 57.641 58.200 -0.037 0.000 0.870 147 S CB 1.394 64.547 63.200 -0.078 0.000 1.112 147 S HN 0.375 nan 8.310 nan 0.000 0.466 148 Q N 1.070 120.752 119.800 -0.196 0.000 2.291 148 Q HA -0.009 4.352 4.340 0.034 0.000 0.206 148 Q C -0.703 175.004 176.000 -0.490 0.000 0.976 148 Q CA 1.386 56.959 55.803 -0.382 0.000 0.875 148 Q CB 0.050 28.825 28.738 0.061 0.000 0.927 148 Q HN 0.643 nan 8.270 nan 0.000 0.450 149 Y N -1.932 118.268 120.300 -0.168 0.000 2.544 149 Y HA 0.399 4.969 4.550 0.034 0.000 0.342 149 Y C -0.257 175.681 175.900 0.063 0.000 1.062 149 Y CA -0.734 57.324 58.100 -0.070 0.000 1.023 149 Y CB 2.619 41.080 38.460 0.001 0.000 1.308 149 Y HN -0.331 nan 8.280 nan 0.000 0.457 150 T N 1.268 115.970 114.554 0.248 0.000 2.843 150 T HA 0.739 5.110 4.350 0.034 0.000 0.302 150 T C -2.123 172.695 174.700 0.197 0.000 1.232 150 T CA -0.529 61.772 62.100 0.334 0.000 1.009 150 T CB 1.205 70.250 68.868 0.295 0.000 1.254 150 T HN 0.343 nan 8.240 nan 0.000 0.504 151 V N 3.612 123.609 119.914 0.138 0.000 2.487 151 V HA 0.785 4.926 4.120 0.034 0.000 0.298 151 V C -0.034 176.107 176.094 0.079 0.000 1.028 151 V CA -0.624 61.710 62.300 0.056 0.000 0.860 151 V CB 1.312 33.114 31.823 -0.036 0.000 0.991 151 V HN 0.868 nan 8.190 nan 0.000 0.427 152 V N 0.567 120.510 119.914 0.047 0.000 2.962 152 V HA 0.679 4.819 4.120 0.034 0.000 0.313 152 V C -0.420 175.673 176.094 -0.001 0.000 1.099 152 V CA -0.825 61.493 62.300 0.030 0.000 0.971 152 V CB 2.190 34.041 31.823 0.046 0.000 1.028 152 V HN 0.744 nan 8.190 nan 0.000 0.430 153 D N 1.553 121.940 120.400 -0.021 0.000 2.357 153 D HA 0.094 4.755 4.640 0.034 0.000 0.242 153 D C 0.857 177.158 176.300 0.001 0.000 1.153 153 D CA 0.354 54.346 54.000 -0.014 0.000 0.918 153 D CB 1.885 42.664 40.800 -0.034 0.000 1.181 153 D HN 0.939 nan 8.370 nan 0.000 0.435 154 E N 0.912 121.127 120.200 0.024 0.000 2.118 154 E HA -0.188 4.182 4.350 0.034 0.000 0.195 154 E C 1.975 178.577 176.600 0.004 0.000 0.992 154 E CA 0.905 57.323 56.400 0.029 0.000 0.804 154 E CB -0.065 29.680 29.700 0.074 0.000 0.741 154 E HN 0.583 nan 8.360 nan 0.000 0.458 155 I N -1.906 118.655 120.570 -0.014 0.000 3.176 155 I HA 0.002 4.192 4.170 0.034 0.000 0.275 155 I C 0.879 176.968 176.117 -0.046 0.000 1.298 155 I CA 0.656 61.937 61.300 -0.033 0.000 1.445 155 I CB 0.305 38.275 38.000 -0.049 0.000 1.075 155 I HN -0.116 nan 8.210 nan 0.000 0.482 156 S N 0.684 116.361 115.700 -0.038 0.000 2.651 156 S HA 0.435 4.926 4.470 0.034 0.000 0.246 156 S C -0.124 174.457 174.600 -0.031 0.000 1.039 156 S CA -0.309 57.863 58.200 -0.048 0.000 1.013 156 S CB 0.645 63.823 63.200 -0.036 0.000 0.861 156 S HN 0.296 nan 8.310 nan 0.000 0.485 157 V N 1.269 121.170 119.914 -0.023 0.000 2.851 157 V HA 0.826 4.967 4.120 0.034 0.000 0.307 157 V C -1.674 174.416 176.094 -0.006 0.000 1.129 157 V CA -0.586 61.708 62.300 -0.009 0.000 0.932 157 V CB 1.801 33.626 31.823 0.003 0.000 1.024 157 V HN 0.280 nan 8.190 nan 0.000 0.426 158 A N 5.753 128.573 122.820 -0.001 0.000 2.343 158 A HA 0.728 5.068 4.320 0.034 0.000 0.316 158 A C -0.557 177.034 177.584 0.012 0.000 1.104 158 A CA -0.738 51.303 52.037 0.007 0.000 0.768 158 A CB 1.350 20.358 19.000 0.013 0.000 1.213 158 A HN 0.848 nan 8.150 nan 0.000 0.456 159 K N 2.980 123.388 120.400 0.013 0.000 2.322 159 K HA 0.502 4.842 4.320 0.034 0.000 0.283 159 K C -0.287 176.323 176.600 0.017 0.000 1.042 159 K CA -0.151 56.143 56.287 0.013 0.000 0.958 159 K CB 0.259 32.766 32.500 0.012 0.000 0.984 159 K HN 0.730 nan 8.250 nan 0.000 0.473 160 I N -0.838 119.742 120.570 0.017 0.000 3.436 160 I HA 0.413 4.604 4.170 0.034 0.000 0.300 160 I C -0.436 175.692 176.117 0.018 0.000 1.131 160 I CA -1.199 60.114 61.300 0.022 0.000 1.001 160 I CB 1.206 39.222 38.000 0.027 0.000 1.305 160 I HN 0.442 nan 8.210 nan 0.000 0.494 161 D N 1.351 121.764 120.400 0.021 0.000 2.487 161 D HA 0.204 4.865 4.640 0.034 0.000 0.243 161 D C 1.112 177.420 176.300 0.013 0.000 1.154 161 D CA 0.840 54.850 54.000 0.016 0.000 0.876 161 D CB 1.583 42.393 40.800 0.016 0.000 1.161 161 D HN 0.695 nan 8.370 nan 0.000 0.478 162 A N 3.802 126.627 122.820 0.008 0.000 2.024 162 A HA -0.085 4.255 4.320 0.034 0.000 0.220 162 A C 1.861 179.449 177.584 0.006 0.000 1.164 162 A CA 1.773 53.813 52.037 0.005 0.000 0.643 162 A CB -0.373 18.628 19.000 0.002 0.000 0.806 162 A HN 0.615 nan 8.150 nan 0.000 0.451 163 A N -0.460 122.363 122.820 0.005 0.000 2.345 163 A HA 0.444 4.784 4.320 0.034 0.000 0.225 163 A C 0.856 178.450 177.584 0.017 0.000 1.243 163 A CA 0.118 52.158 52.037 0.004 0.000 0.875 163 A CB -0.283 18.713 19.000 -0.007 0.000 0.929 163 A HN 0.272 nan 8.150 nan 0.000 0.502 164 S N 2.983 118.700 115.700 0.029 0.000 2.533 164 S HA 0.291 4.781 4.470 0.034 0.000 0.282 164 S C -2.483 172.149 174.600 0.054 0.000 1.304 164 S CA -0.517 57.716 58.200 0.056 0.000 1.063 164 S CB 0.372 63.602 63.200 0.051 0.000 0.881 164 S HN 0.386 nan 8.310 nan 0.000 0.493 165 P HA 0.177 nan 4.420 nan 0.000 0.273 165 P C 0.562 177.883 177.300 0.036 0.000 1.428 165 P CA -0.273 62.867 63.100 0.066 0.000 0.995 165 P CB 0.276 32.040 31.700 0.106 0.000 1.286 166 L N 2.562 123.798 121.223 0.021 0.000 2.189 166 L HA -0.203 4.158 4.340 0.034 0.000 0.214 166 L C 2.425 179.299 176.870 0.006 0.000 1.097 166 L CA 1.523 56.369 54.840 0.010 0.000 0.764 166 L CB -0.844 41.221 42.059 0.011 0.000 0.900 166 L HN 0.367 nan 8.230 nan 0.000 0.436 167 E N 0.891 121.098 120.200 0.011 0.000 2.418 167 E HA -0.176 4.194 4.350 0.034 0.000 0.197 167 E C 1.431 178.021 176.600 -0.017 0.000 1.026 167 E CA 0.965 57.369 56.400 0.007 0.000 0.862 167 E CB 0.065 29.773 29.700 0.014 0.000 0.799 167 E HN 0.547 nan 8.360 nan 0.000 0.518 168 K N 0.533 120.906 120.400 -0.045 0.000 2.273 168 K HA 0.067 4.407 4.320 0.034 0.000 0.206 168 K C 2.221 178.673 176.600 -0.247 0.000 1.072 168 K CA 0.866 57.076 56.287 -0.128 0.000 0.953 168 K CB 0.177 32.613 32.500 -0.106 0.000 1.043 168 K HN 0.080 nan 8.250 nan 0.000 0.477 169 V N 1.059 120.824 119.914 -0.248 0.000 3.186 169 V HA -0.201 3.939 4.120 0.034 0.000 0.270 169 V C 2.347 178.387 176.094 -0.091 0.000 1.149 169 V CA 1.404 63.558 62.300 -0.243 0.000 1.160 169 V CB -1.833 29.909 31.823 -0.134 0.000 0.758 169 V HN 0.462 nan 8.190 nan 0.000 0.516 170 C N -0.620 118.651 119.300 -0.048 0.000 2.422 170 C HA -0.008 4.473 4.460 0.034 0.000 0.279 170 C C 2.405 177.417 174.990 0.037 0.000 1.305 170 C CA 0.611 59.636 59.018 0.011 0.000 1.757 170 C CB -1.809 25.945 27.740 0.024 0.000 1.962 170 C HN 0.556 nan 8.230 nan 0.000 0.499 171 L N 0.626 121.852 121.223 0.006 0.000 2.265 171 L HA -0.031 4.329 4.340 0.034 0.000 0.215 171 L C 2.614 179.576 176.870 0.153 0.000 1.117 171 L CA 1.296 56.172 54.840 0.059 0.000 0.782 171 L CB -0.412 41.656 42.059 0.016 0.000 0.914 171 L HN 0.345 nan 8.230 nan 0.000 0.441 172 I N -0.421 120.219 120.570 0.117 0.000 3.001 172 I HA -0.130 4.061 4.170 0.034 0.000 0.268 172 I C 2.332 178.645 176.117 0.327 0.000 1.267 172 I CA 0.790 62.217 61.300 0.212 0.000 1.472 172 I CB -0.436 37.635 38.000 0.120 0.000 1.089 172 I HN 0.223 nan 8.210 nan 0.000 0.468 173 G N -0.761 108.208 108.800 0.280 0.000 2.534 173 G HA2 -0.146 3.834 3.960 0.034 0.000 0.217 173 G HA3 -0.146 3.834 3.960 0.034 0.000 0.217 173 G C 1.086 176.338 174.900 0.586 0.000 1.128 173 G CA 0.906 46.203 45.100 0.327 0.000 0.784 173 G HN 0.494 nan 8.290 nan 0.000 0.542 174 C N -2.676 116.980 119.300 0.594 0.000 3.356 174 C HA 0.453 4.933 4.460 0.034 0.000 0.137 174 C C 2.872 178.142 174.990 0.467 0.000 2.678 174 C CA 1.506 60.974 59.018 0.750 0.000 0.844 174 C CB -0.466 27.561 27.740 0.478 0.000 1.389 174 C HN 0.406 nan 8.230 nan 0.000 0.671 175 G N 1.044 110.006 108.800 0.270 0.000 2.703 175 G HA2 -0.345 3.636 3.960 0.034 0.000 0.222 175 G HA3 -0.345 3.636 3.960 0.034 0.000 0.222 175 G C 1.322 176.300 174.900 0.130 0.000 1.183 175 G CA 1.940 47.145 45.100 0.174 0.000 0.775 175 G HN 0.684 nan 8.290 nan 0.000 0.615 176 F N 2.065 122.036 119.950 0.035 0.000 2.051 176 F HA -0.067 4.482 4.527 0.036 0.000 0.296 176 F C 2.998 178.759 175.800 -0.065 0.000 1.122 176 F CA 2.099 60.062 58.000 -0.062 0.000 1.201 176 F CB -0.583 38.307 39.000 -0.184 0.000 0.978 176 F HN 0.170 nan 8.300 nan 0.000 0.472 177 S N -0.300 115.215 115.700 -0.308 0.000 2.400 177 S HA -0.199 4.292 4.470 0.034 0.000 0.232 177 S C 1.929 176.375 174.600 -0.256 0.000 1.025 177 S CA 1.643 59.591 58.200 -0.420 0.000 0.993 177 S CB -0.775 62.122 63.200 -0.506 0.000 0.808 177 S HN 0.514 nan 8.310 nan 0.000 0.478 178 T N 1.631 116.111 114.554 -0.123 0.000 2.668 178 T HA -0.027 4.344 4.350 0.034 0.000 0.262 178 T C 2.148 176.795 174.700 -0.088 0.000 1.045 178 T CA 1.428 63.525 62.100 -0.005 0.000 1.152 178 T CB -0.925 68.069 68.868 0.210 0.000 0.864 178 T HN 0.541 nan 8.240 nan 0.000 0.419 179 G N -0.417 108.313 108.800 -0.117 0.000 2.418 179 G HA2 -0.229 3.751 3.960 0.034 0.000 0.217 179 G HA3 -0.229 3.751 3.960 0.034 0.000 0.217 179 G C 1.427 176.171 174.900 -0.261 0.000 1.158 179 G CA 0.685 45.687 45.100 -0.164 0.000 0.771 179 G HN 0.493 nan 8.290 nan 0.000 0.545 180 Y N 1.781 121.764 120.300 -0.527 0.000 2.145 180 Y HA -0.021 4.549 4.550 0.034 0.000 0.286 180 Y C 2.842 178.547 175.900 -0.326 0.000 1.145 180 Y CA 1.666 59.447 58.100 -0.532 0.000 1.148 180 Y CB -0.485 37.356 38.460 -1.031 0.000 0.981 180 Y HN 0.138 nan 8.280 nan 0.000 0.507 181 G N -1.598 107.106 108.800 -0.161 0.000 2.422 181 G HA2 -0.209 3.771 3.960 0.034 0.000 0.218 181 G HA3 -0.209 3.771 3.960 0.034 0.000 0.218 181 G C 1.822 176.465 174.900 -0.428 0.000 1.140 181 G CA 0.995 45.784 45.100 -0.519 0.000 0.775 181 G HN 0.422 nan 8.290 nan 0.000 0.545 182 S N 0.856 116.392 115.700 -0.272 0.000 2.382 182 S HA 0.019 4.510 4.470 0.034 0.000 0.228 182 S C 2.681 177.251 174.600 -0.051 0.000 1.027 182 S CA 1.172 59.304 58.200 -0.113 0.000 0.991 182 S CB -0.196 62.993 63.200 -0.020 0.000 0.823 182 S HN 0.587 nan 8.310 nan 0.000 0.469 183 A N 1.224 123.863 122.820 -0.302 0.000 1.850 183 A HA 0.052 4.393 4.320 0.034 0.000 0.212 183 A C 2.423 179.839 177.584 -0.280 0.000 1.208 183 A CA 1.363 53.202 52.037 -0.330 0.000 0.609 183 A CB -0.912 17.741 19.000 -0.579 0.000 0.860 183 A HN 0.501 nan 8.150 nan 0.000 0.448 184 V N -1.873 117.802 119.914 -0.398 0.000 2.591 184 V HA 0.021 4.162 4.120 0.034 0.000 0.249 184 V C 2.030 177.977 176.094 -0.246 0.000 1.053 184 V CA 2.420 64.519 62.300 -0.335 0.000 1.068 184 V CB -0.513 31.065 31.823 -0.408 0.000 0.689 184 V HN 0.513 nan 8.190 nan 0.000 0.462 185 K N -0.287 119.935 120.400 -0.297 0.000 2.190 185 K HA 0.173 4.513 4.320 0.034 0.000 0.202 185 K C 1.917 178.404 176.600 -0.188 0.000 1.045 185 K CA 1.174 57.294 56.287 -0.279 0.000 0.976 185 K CB 0.458 32.645 32.500 -0.522 0.000 0.849 185 K HN 0.342 nan 8.250 nan 0.000 0.468 186 V N 0.922 120.737 119.914 -0.166 0.000 2.300 186 V HA -0.029 4.111 4.120 0.034 0.000 0.241 186 V C 2.251 178.349 176.094 0.006 0.000 1.034 186 V CA 1.905 64.164 62.300 -0.069 0.000 1.021 186 V CB -0.110 31.684 31.823 -0.048 0.000 0.662 186 V HN 0.437 nan 8.190 nan 0.000 0.458 187 A N -1.392 121.462 122.820 0.057 0.000 2.016 187 A HA -0.018 4.322 4.320 0.034 0.000 0.217 187 A C 1.167 178.749 177.584 -0.003 0.000 1.162 187 A CA 0.680 52.779 52.037 0.104 0.000 0.662 187 A CB -0.262 18.845 19.000 0.178 0.000 0.812 187 A HN 0.567 nan 8.150 nan 0.000 0.450 188 K N -0.491 119.833 120.400 -0.126 0.000 3.393 188 K HA -0.108 4.232 4.320 0.034 0.000 0.272 188 K C -0.490 175.861 176.600 -0.414 0.000 1.004 188 K CA 0.314 56.492 56.287 -0.182 0.000 0.764 188 K CB -2.146 30.322 32.500 -0.053 0.000 1.373 188 K HN 0.266 nan 8.250 nan 0.000 0.458 189 V N 1.497 121.003 119.914 -0.681 0.000 2.681 189 V HA -0.092 4.049 4.120 0.034 0.000 0.306 189 V C 1.362 177.187 176.094 -0.448 0.000 1.077 189 V CA 1.049 62.735 62.300 -1.023 0.000 1.224 189 V CB 0.637 32.132 31.823 -0.546 0.000 0.879 189 V HN 0.537 nan 8.190 nan 0.000 0.494 190 T N 2.575 116.992 114.554 -0.229 0.000 2.943 190 T HA 0.454 4.825 4.350 0.034 0.000 0.284 190 T C -0.295 174.428 174.700 0.039 0.000 1.015 190 T CA -0.794 61.312 62.100 0.010 0.000 1.042 190 T CB 1.357 70.312 68.868 0.146 0.000 1.055 190 T HN 0.674 nan 8.240 nan 0.000 0.500 191 Q N 0.044 119.861 119.800 0.028 0.000 2.300 191 Q HA 0.361 4.722 4.340 0.034 0.000 0.280 191 Q C 1.424 177.453 176.000 0.050 0.000 1.033 191 Q CA 1.334 57.155 55.803 0.030 0.000 0.903 191 Q CB -0.317 28.433 28.738 0.021 0.000 1.195 191 Q HN 1.254 nan 8.270 nan 0.000 0.386 192 G N 2.349 111.179 108.800 0.050 0.000 2.205 192 G HA2 -0.340 3.641 3.960 0.034 0.000 0.261 192 G HA3 -0.340 3.641 3.960 0.034 0.000 0.261 192 G C 0.158 175.107 174.900 0.081 0.000 0.980 192 G CA 0.399 45.532 45.100 0.054 0.000 0.632 192 G HN 0.961 nan 8.290 nan 0.000 0.533 193 S N -0.400 115.375 115.700 0.125 0.000 2.596 193 S HA 0.595 5.085 4.470 0.034 0.000 0.260 193 S C 0.140 174.843 174.600 0.173 0.000 1.336 193 S CA 0.808 59.126 58.200 0.195 0.000 0.993 193 S CB 1.600 65.036 63.200 0.393 0.000 0.923 193 S HN 0.623 nan 8.310 nan 0.000 0.567 194 T N 1.434 116.101 114.554 0.188 0.000 2.770 194 T HA 0.545 4.915 4.350 0.034 0.000 0.283 194 T C -0.508 174.320 174.700 0.213 0.000 0.988 194 T CA -0.466 61.723 62.100 0.148 0.000 0.957 194 T CB 0.083 69.007 68.868 0.093 0.000 0.930 194 T HN 0.780 nan 8.240 nan 0.000 0.443 195 C N 2.653 122.080 119.300 0.211 0.000 2.529 195 C HA 0.969 5.449 4.460 0.034 0.000 0.329 195 C C 0.322 175.440 174.990 0.214 0.000 1.194 195 C CA -0.833 58.359 59.018 0.291 0.000 1.779 195 C CB 0.934 28.883 27.740 0.348 0.000 2.322 195 C HN 0.996 nan 8.230 nan 0.000 0.500 196 A N 1.416 124.401 122.820 0.274 0.000 2.359 196 A HA 0.783 5.124 4.320 0.034 0.000 0.303 196 A C -1.269 176.536 177.584 0.369 0.000 1.066 196 A CA -0.280 51.884 52.037 0.211 0.000 0.730 196 A CB 0.948 20.069 19.000 0.201 0.000 1.211 196 A HN 0.745 nan 8.150 nan 0.000 0.439 197 V N 2.775 122.831 119.914 0.236 0.000 2.376 197 V HA 0.395 4.536 4.120 0.034 0.000 0.287 197 V C -1.214 175.009 176.094 0.215 0.000 1.015 197 V CA -0.305 62.183 62.300 0.313 0.000 0.834 197 V CB 0.797 32.716 31.823 0.159 0.000 1.001 197 V HN 0.707 nan 8.190 nan 0.000 0.428 198 F N 3.064 123.103 119.950 0.148 0.000 2.390 198 F HA 0.698 5.251 4.527 0.044 0.000 0.361 198 F C 0.984 176.858 175.800 0.124 0.000 1.124 198 F CA -0.137 57.936 58.000 0.121 0.000 1.149 198 F CB 1.266 40.332 39.000 0.110 0.000 1.160 198 F HN 0.764 nan 8.300 nan 0.000 0.501 199 G N 4.382 113.322 108.800 0.234 0.000 3.373 199 G HA2 -0.110 3.870 3.960 0.034 0.000 0.685 199 G HA3 -0.110 3.870 3.960 0.034 0.000 0.685 199 G C -0.801 174.187 174.900 0.146 0.000 1.166 199 G CA -1.098 44.115 45.100 0.188 0.000 1.063 199 G HN 0.662 nan 8.290 nan 0.000 0.481 200 L N 2.579 123.885 121.223 0.138 0.000 3.084 200 L HA 0.508 4.868 4.340 0.034 0.000 0.238 200 L C 1.446 178.377 176.870 0.101 0.000 1.327 200 L CA 0.115 55.029 54.840 0.123 0.000 1.094 200 L CB 0.104 42.263 42.059 0.166 0.000 1.477 200 L HN 0.679 nan 8.230 nan 0.000 0.514 201 G N -0.771 108.082 108.800 0.088 0.000 2.702 201 G HA2 0.420 4.401 3.960 0.034 0.000 0.254 201 G HA3 0.420 4.401 3.960 0.034 0.000 0.254 201 G C 0.967 175.906 174.900 0.066 0.000 1.380 201 G CA 0.138 45.279 45.100 0.070 0.000 1.042 201 G HN 0.224 nan 8.290 nan 0.000 0.557 202 G N 0.008 108.842 108.800 0.055 0.000 2.529 202 G HA2 -0.047 3.934 3.960 0.034 0.000 0.219 202 G HA3 -0.047 3.934 3.960 0.034 0.000 0.219 202 G C 1.934 176.874 174.900 0.066 0.000 1.177 202 G CA 2.151 47.288 45.100 0.061 0.000 0.773 202 G HN 0.985 nan 8.290 nan 0.000 0.573 203 A N 0.503 123.359 122.820 0.061 0.000 1.929 203 A HA 0.260 4.600 4.320 0.034 0.000 0.216 203 A C 2.691 180.292 177.584 0.028 0.000 1.176 203 A CA 1.915 53.982 52.037 0.050 0.000 0.628 203 A CB -0.849 18.192 19.000 0.068 0.000 0.816 203 A HN 0.560 nan 8.150 nan 0.000 0.444 204 G N -0.234 108.596 108.800 0.051 0.000 2.408 204 G HA2 -0.090 3.890 3.960 0.034 0.000 0.217 204 G HA3 -0.090 3.890 3.960 0.034 0.000 0.217 204 G C 1.517 176.430 174.900 0.023 0.000 1.150 204 G CA 0.889 46.016 45.100 0.045 0.000 0.776 204 G HN 0.415 nan 8.290 nan 0.000 0.542 205 L N 0.810 122.061 121.223 0.047 0.000 2.093 205 L HA -0.057 4.303 4.340 0.034 0.000 0.208 205 L C 3.127 180.029 176.870 0.053 0.000 1.085 205 L CA 1.041 55.915 54.840 0.057 0.000 0.755 205 L CB -0.327 41.779 42.059 0.079 0.000 0.904 205 L HN 0.167 nan 8.230 nan 0.000 0.435 206 S N -0.479 115.247 115.700 0.044 0.000 2.382 206 S HA -0.132 4.358 4.470 0.034 0.000 0.228 206 S C 2.038 176.598 174.600 -0.067 0.000 1.027 206 S CA 1.003 59.219 58.200 0.027 0.000 0.991 206 S CB -0.153 63.018 63.200 -0.048 0.000 0.823 206 S HN 0.158 nan 8.310 nan 0.000 0.469 207 V N 2.042 121.867 119.914 -0.149 0.000 2.358 207 V HA -0.137 4.004 4.120 0.034 0.000 0.246 207 V C 2.040 177.956 176.094 -0.296 0.000 1.047 207 V CA 1.415 63.510 62.300 -0.342 0.000 1.035 207 V CB -0.583 30.966 31.823 -0.457 0.000 0.658 207 V HN 0.459 nan 8.190 nan 0.000 0.452 208 I N -0.720 119.766 120.570 -0.141 0.000 2.286 208 I HA -0.310 3.880 4.170 0.034 0.000 0.248 208 I C 2.478 178.580 176.117 -0.025 0.000 1.115 208 I CA 1.752 63.008 61.300 -0.073 0.000 1.392 208 I CB -0.256 37.740 38.000 -0.008 0.000 1.065 208 I HN 0.297 nan 8.210 nan 0.000 0.418 209 M N 0.012 119.639 119.600 0.044 0.000 2.159 209 M HA -0.120 4.381 4.480 0.034 0.000 0.263 209 M C 2.321 178.706 176.300 0.141 0.000 1.063 209 M CA 1.901 57.301 55.300 0.166 0.000 1.110 209 M CB -0.745 32.042 32.600 0.313 0.000 1.374 209 M HN 0.349 nan 8.290 nan 0.000 0.411 210 G N -0.545 108.209 108.800 -0.077 0.000 2.402 210 G HA2 -0.169 3.811 3.960 0.034 0.000 0.216 210 G HA3 -0.169 3.811 3.960 0.034 0.000 0.216 210 G C 1.468 176.165 174.900 -0.338 0.000 1.162 210 G CA 0.810 45.623 45.100 -0.478 0.000 0.777 210 G HN 0.468 nan 8.290 nan 0.000 0.539 211 C N 0.026 119.177 119.300 -0.248 0.000 2.440 211 C HA 0.118 4.598 4.460 0.034 0.000 0.278 211 C C 2.680 177.623 174.990 -0.078 0.000 1.295 211 C CA 0.999 59.918 59.018 -0.166 0.000 1.738 211 C CB -0.549 27.122 27.740 -0.115 0.000 1.987 211 C HN 0.563 nan 8.230 nan 0.000 0.492 212 K N 1.539 121.919 120.400 -0.033 0.000 2.057 212 K HA -0.087 4.254 4.320 0.034 0.000 0.206 212 K C 2.129 178.745 176.600 0.027 0.000 1.050 212 K CA 1.548 57.844 56.287 0.016 0.000 0.935 212 K CB -0.316 32.214 32.500 0.050 0.000 0.715 212 K HN 0.365 nan 8.250 nan 0.000 0.439 213 A N 0.924 123.768 122.820 0.041 0.000 1.902 213 A HA -0.087 4.254 4.320 0.034 0.000 0.217 213 A C 2.276 179.864 177.584 0.006 0.000 1.181 213 A CA 1.831 53.911 52.037 0.072 0.000 0.623 213 A CB -0.839 18.253 19.000 0.154 0.000 0.818 213 A HN 0.475 nan 8.150 nan 0.000 0.443 214 A N -1.860 120.919 122.820 -0.067 0.000 2.168 214 A HA 0.364 4.704 4.320 0.034 0.000 0.215 214 A C 1.828 179.388 177.584 -0.041 0.000 1.152 214 A CA 1.392 53.380 52.037 -0.083 0.000 0.716 214 A CB -0.957 17.945 19.000 -0.163 0.000 0.794 214 A HN 1.980 nan 8.150 nan 0.000 0.465 215 G N -2.110 106.681 108.800 -0.015 0.000 2.132 215 G HA2 0.140 4.120 3.960 0.034 0.000 0.228 215 G HA3 0.140 4.120 3.960 0.034 0.000 0.228 215 G C 0.335 175.244 174.900 0.015 0.000 1.000 215 G CA 0.192 45.295 45.100 0.006 0.000 0.693 215 G HN 1.596 nan 8.290 nan 0.000 0.515 216 A N -0.062 122.765 122.820 0.011 0.000 2.546 216 A HA 0.702 5.042 4.320 0.034 0.000 0.243 216 A C 1.681 179.293 177.584 0.045 0.000 1.063 216 A CA 1.147 53.209 52.037 0.042 0.000 0.757 216 A CB 0.454 19.483 19.000 0.048 0.000 0.991 216 A HN 1.830 nan 8.150 nan 0.000 0.503 217 A N 2.723 125.577 122.820 0.056 0.000 2.016 217 A HA 0.173 4.514 4.320 0.034 0.000 0.217 217 A C 1.325 178.934 177.584 0.042 0.000 1.162 217 A CA 1.297 53.361 52.037 0.045 0.000 0.662 217 A CB -0.008 19.019 19.000 0.044 0.000 0.812 217 A HN 0.795 nan 8.150 nan 0.000 0.450 218 R N -0.814 119.719 120.500 0.055 0.000 2.574 218 R HA 0.658 5.018 4.340 0.034 0.000 0.288 218 R C -1.926 174.408 176.300 0.056 0.000 1.004 218 R CA -0.362 55.765 56.100 0.046 0.000 0.895 218 R CB 1.244 31.571 30.300 0.044 0.000 1.191 218 R HN 0.234 nan 8.270 nan 0.000 0.444 219 I N 6.454 127.045 120.570 0.035 0.000 2.493 219 I HA 0.330 4.521 4.170 0.034 0.000 0.279 219 I C -0.598 175.519 176.117 0.000 0.000 1.045 219 I CA -0.528 60.794 61.300 0.037 0.000 1.106 219 I CB 1.734 39.750 38.000 0.027 0.000 1.216 219 I HN 0.471 nan 8.210 nan 0.000 0.459 220 I N 5.242 125.808 120.570 -0.006 0.000 2.304 220 I HA 0.385 4.576 4.170 0.034 0.000 0.291 220 I C 0.953 177.006 176.117 -0.107 0.000 1.018 220 I CA -0.262 60.993 61.300 -0.074 0.000 1.260 220 I CB 1.258 39.207 38.000 -0.085 0.000 1.390 220 I HN 0.577 nan 8.210 nan 0.000 0.475 221 G N 5.772 114.475 108.800 -0.163 0.000 2.372 221 G HA2 0.549 4.529 3.960 0.034 0.000 0.283 221 G HA3 0.549 4.529 3.960 0.034 0.000 0.283 221 G C -0.623 174.119 174.900 -0.264 0.000 1.177 221 G CA -0.268 44.735 45.100 -0.161 0.000 0.842 221 G HN 0.379 nan 8.290 nan 0.000 0.503 222 V N 2.904 122.691 119.914 -0.210 0.000 2.487 222 V HA 0.587 4.728 4.120 0.034 0.000 0.298 222 V C -0.782 175.321 176.094 0.016 0.000 1.028 222 V CA -0.764 61.388 62.300 -0.247 0.000 0.860 222 V CB 1.768 33.154 31.823 -0.729 0.000 0.991 222 V HN 0.806 nan 8.190 nan 0.000 0.427 223 D N 2.577 123.114 120.400 0.228 0.000 2.769 223 D HA 0.323 4.984 4.640 0.034 0.000 0.219 223 D C 0.484 176.934 176.300 0.250 0.000 1.245 223 D CA -0.451 53.713 54.000 0.273 0.000 0.801 223 D CB 2.517 43.521 40.800 0.340 0.000 1.598 223 D HN 0.512 nan 8.370 nan 0.000 0.485 224 I N -0.174 120.481 120.570 0.140 0.000 3.428 224 I HA 0.183 4.373 4.170 0.034 0.000 0.286 224 I C 0.562 176.678 176.117 -0.002 0.000 1.287 224 I CA 0.108 61.464 61.300 0.092 0.000 1.396 224 I CB -0.127 37.925 38.000 0.086 0.000 1.062 224 I HN -0.041 nan 8.210 nan 0.000 0.471 225 N N 2.865 121.531 118.700 -0.057 0.000 2.609 225 N HA 0.108 4.868 4.740 0.034 0.000 0.234 225 N C 0.985 176.228 175.510 -0.445 0.000 1.001 225 N CA -0.467 52.489 53.050 -0.158 0.000 0.926 225 N CB 0.975 39.413 38.487 -0.081 0.000 1.130 225 N HN 0.364 nan 8.380 nan 0.000 0.510 226 K N 1.638 121.679 120.400 -0.599 0.000 2.281 226 K HA -0.117 4.223 4.320 0.034 0.000 0.203 226 K C 0.006 176.145 176.600 -0.767 0.000 1.046 226 K CA 1.157 56.758 56.287 -1.144 0.000 0.938 226 K CB 0.194 32.353 32.500 -0.568 0.000 0.737 226 K HN 0.241 nan 8.250 nan 0.000 0.458 227 D N 1.285 121.460 120.400 -0.375 0.000 2.309 227 D HA -0.081 4.579 4.640 0.034 0.000 0.212 227 D C 1.386 177.610 176.300 -0.127 0.000 0.968 227 D CA 0.810 54.699 54.000 -0.185 0.000 0.882 227 D CB 0.123 40.862 40.800 -0.101 0.000 0.918 227 D HN 0.216 nan 8.370 nan 0.000 0.503 228 K N 0.010 120.309 120.400 -0.168 0.000 2.366 228 K HA 0.003 4.344 4.320 0.034 0.000 0.198 228 K C 1.705 178.421 176.600 0.194 0.000 1.044 228 K CA 0.104 56.401 56.287 0.017 0.000 0.973 228 K CB -0.226 32.311 32.500 0.062 0.000 0.767 228 K HN 0.185 nan 8.250 nan 0.000 0.475 229 F N 1.494 121.458 119.950 0.023 0.000 2.171 229 F HA -0.097 4.450 4.527 0.033 0.000 0.300 229 F C 2.438 178.251 175.800 0.021 0.000 1.090 229 F CA 0.451 58.464 58.000 0.021 0.000 1.293 229 F CB -1.460 37.551 39.000 0.019 0.000 1.013 229 F HN -0.018 nan 8.300 nan 0.000 0.486 230 A N 0.012 122.952 122.820 0.201 0.000 1.883 230 A HA -0.254 4.087 4.320 0.034 0.000 0.217 230 A C 2.271 179.914 177.584 0.098 0.000 1.186 230 A CA 2.108 54.217 52.037 0.120 0.000 0.624 230 A CB -0.704 18.341 19.000 0.075 0.000 0.822 230 A HN 0.195 nan 8.150 nan 0.000 0.444 231 K N 0.104 120.560 120.400 0.094 0.000 2.057 231 K HA 0.010 4.351 4.320 0.034 0.000 0.207 231 K C 2.034 178.686 176.600 0.085 0.000 1.049 231 K CA 1.624 57.958 56.287 0.079 0.000 0.931 231 K CB -0.706 31.838 32.500 0.073 0.000 0.714 231 K HN 0.355 nan 8.250 nan 0.000 0.440 232 A N 1.240 124.124 122.820 0.107 0.000 1.883 232 A HA -0.196 4.145 4.320 0.034 0.000 0.217 232 A C 1.958 179.579 177.584 0.061 0.000 1.186 232 A CA 1.830 53.920 52.037 0.088 0.000 0.624 232 A CB -0.464 18.598 19.000 0.102 0.000 0.822 232 A HN 0.258 nan 8.150 nan 0.000 0.444 233 K N -0.504 119.933 120.400 0.062 0.000 2.063 233 K HA -0.204 4.136 4.320 0.034 0.000 0.208 233 K C 2.014 178.641 176.600 0.045 0.000 1.048 233 K CA 1.519 57.831 56.287 0.042 0.000 0.928 233 K CB -0.315 32.214 32.500 0.048 0.000 0.713 233 K HN 0.751 nan 8.250 nan 0.000 0.442 234 E N 0.995 121.227 120.200 0.054 0.000 2.085 234 E HA -0.169 4.202 4.350 0.034 0.000 0.194 234 E C 1.726 178.359 176.600 0.055 0.000 0.994 234 E CA 1.598 58.029 56.400 0.051 0.000 0.801 234 E CB 0.156 29.887 29.700 0.052 0.000 0.743 234 E HN 0.194 nan 8.360 nan 0.000 0.453 235 V N -3.776 116.175 119.914 0.062 0.000 3.623 235 V HA 0.408 4.548 4.120 0.034 0.000 0.271 235 V C 1.135 177.268 176.094 0.065 0.000 1.248 235 V CA 0.840 63.183 62.300 0.072 0.000 1.156 235 V CB 0.505 32.380 31.823 0.087 0.000 0.870 235 V HN 0.359 nan 8.190 nan 0.000 0.453 236 G N -0.540 108.290 108.800 0.049 0.000 3.033 236 G HA2 0.111 4.091 3.960 0.034 0.000 0.208 236 G HA3 0.111 4.091 3.960 0.034 0.000 0.208 236 G C 0.493 175.407 174.900 0.024 0.000 1.006 236 G CA -0.005 45.118 45.100 0.039 0.000 0.808 236 G HN 1.321 nan 8.290 nan 0.000 0.499 237 A N 1.525 124.356 122.820 0.018 0.000 2.548 237 A HA 0.507 4.847 4.320 0.034 0.000 0.247 237 A C 1.690 179.269 177.584 -0.009 0.000 1.067 237 A CA 1.699 53.733 52.037 -0.004 0.000 0.757 237 A CB 0.144 19.132 19.000 -0.020 0.000 0.996 237 A HN 1.313 nan 8.150 nan 0.000 0.504 238 T N -0.365 114.181 114.554 -0.013 0.000 3.067 238 T HA 0.183 4.553 4.350 0.034 0.000 0.261 238 T C 0.380 175.062 174.700 -0.030 0.000 1.110 238 T CA 0.919 63.013 62.100 -0.010 0.000 1.113 238 T CB -0.379 68.489 68.868 0.000 0.000 0.917 238 T HN 0.899 nan 8.240 nan 0.000 0.499 239 E N -1.035 119.127 120.200 -0.064 0.000 2.396 239 E HA 0.500 4.871 4.350 0.034 0.000 0.280 239 E C -1.971 174.506 176.600 -0.205 0.000 1.065 239 E CA -1.164 55.174 56.400 -0.103 0.000 0.831 239 E CB 0.952 30.607 29.700 -0.076 0.000 1.272 239 E HN 0.125 nan 8.360 nan 0.000 0.443 240 C N 1.081 120.176 119.300 -0.341 0.000 2.609 240 C HA 0.743 5.224 4.460 0.034 0.000 0.313 240 C C -0.423 174.149 174.990 -0.697 0.000 1.175 240 C CA -0.544 58.044 59.018 -0.715 0.000 1.434 240 C CB 1.170 28.115 27.740 -1.326 0.000 2.005 240 C HN 0.593 nan 8.230 nan 0.000 0.471 241 V N 1.180 120.766 119.914 -0.547 0.000 2.735 241 V HA 0.719 4.860 4.120 0.034 0.000 0.310 241 V C -0.826 175.329 176.094 0.102 0.000 1.061 241 V CA -0.420 61.802 62.300 -0.130 0.000 0.913 241 V CB 1.960 33.740 31.823 -0.070 0.000 1.005 241 V HN 0.825 nan 8.190 nan 0.000 0.428 242 N N 4.117 123.045 118.700 0.381 0.000 2.476 242 N HA 0.524 5.285 4.740 0.034 0.000 0.257 242 N C -1.977 173.740 175.510 0.344 0.000 0.970 242 N CA -2.320 50.967 53.050 0.396 0.000 0.938 242 N CB 2.098 40.808 38.487 0.372 0.000 1.144 242 N HN 0.367 nan 8.380 nan 0.000 0.500 243 P HA -0.173 nan 4.420 nan 0.000 0.217 243 P C 0.566 178.018 177.300 0.254 0.000 1.148 243 P CA 1.540 64.781 63.100 0.236 0.000 0.834 243 P CB 0.312 32.104 31.700 0.152 0.000 0.783 244 Q N -1.237 118.669 119.800 0.176 0.000 2.437 244 Q HA -0.115 4.245 4.340 0.034 0.000 0.210 244 Q C 1.030 177.068 176.000 0.064 0.000 0.972 244 Q CA 0.775 56.644 55.803 0.109 0.000 0.903 244 Q CB -0.359 28.423 28.738 0.073 0.000 0.967 244 Q HN 0.341 nan 8.270 nan 0.000 0.486 245 D N -0.851 119.573 120.400 0.042 0.000 2.348 245 D HA -0.013 4.648 4.640 0.034 0.000 0.211 245 D C -0.438 175.643 176.300 -0.365 0.000 0.998 245 D CA 0.603 54.485 54.000 -0.197 0.000 0.873 245 D CB 0.305 40.891 40.800 -0.357 0.000 0.925 245 D HN 0.178 nan 8.370 nan 0.000 0.524 246 Y N 0.280 120.598 120.300 0.030 0.000 2.387 246 Y HA 0.308 4.879 4.550 0.035 0.000 0.336 246 Y C 1.491 177.404 175.900 0.022 0.000 1.067 246 Y CA -0.744 57.370 58.100 0.023 0.000 1.114 246 Y CB 1.518 39.990 38.460 0.020 0.000 1.208 246 Y HN -0.399 nan 8.280 nan 0.000 0.458 247 K N 1.386 121.880 120.400 0.156 0.000 2.459 247 K HA 0.023 4.364 4.320 0.034 0.000 0.193 247 K C -0.087 176.572 176.600 0.098 0.000 1.030 247 K CA 0.415 56.760 56.287 0.096 0.000 1.026 247 K CB 0.197 32.733 32.500 0.061 0.000 0.809 247 K HN 0.563 nan 8.250 nan 0.000 0.504 248 K N 1.112 121.589 120.400 0.129 0.000 2.281 248 K HA 0.387 4.728 4.320 0.034 0.000 0.242 248 K C -2.889 173.749 176.600 0.063 0.000 0.971 248 K CA -2.253 54.080 56.287 0.077 0.000 0.834 248 K CB 1.137 33.669 32.500 0.053 0.000 1.181 248 K HN -0.314 nan 8.250 nan 0.000 0.435 249 P HA -0.052 nan 4.420 nan 0.000 0.265 249 P C 0.619 177.912 177.300 -0.011 0.000 1.193 249 P CA -0.213 62.902 63.100 0.025 0.000 0.765 249 P CB 0.471 32.181 31.700 0.017 0.000 0.823 250 I N 2.990 123.560 120.570 -0.001 0.000 2.248 250 I HA -0.293 3.898 4.170 0.034 0.000 0.248 250 I C 2.380 178.478 176.117 -0.031 0.000 1.107 250 I CA 1.693 62.956 61.300 -0.061 0.000 1.373 250 I CB -0.675 37.324 38.000 -0.001 0.000 1.055 250 I HN 0.422 nan 8.210 nan 0.000 0.418 251 Q N 0.135 119.956 119.800 0.035 0.000 2.226 251 Q HA -0.243 4.117 4.340 0.034 0.000 0.204 251 Q C 1.771 177.751 176.000 -0.034 0.000 0.975 251 Q CA 1.838 57.655 55.803 0.023 0.000 0.866 251 Q CB -0.721 28.017 28.738 -0.001 0.000 0.915 251 Q HN 0.626 nan 8.270 nan 0.000 0.440 252 E N 0.531 120.703 120.200 -0.047 0.000 2.046 252 E HA -0.070 4.301 4.350 0.034 0.000 0.190 252 E C 2.284 178.835 176.600 -0.081 0.000 0.982 252 E CA 1.110 57.477 56.400 -0.055 0.000 0.800 252 E CB 0.143 29.820 29.700 -0.039 0.000 0.756 252 E HN 0.166 nan 8.360 nan 0.000 0.449 253 V N 1.676 121.510 119.914 -0.133 0.000 2.287 253 V HA -0.284 3.856 4.120 0.034 0.000 0.248 253 V C 2.340 178.330 176.094 -0.175 0.000 1.053 253 V CA 1.624 63.794 62.300 -0.218 0.000 1.027 253 V CB -0.485 31.032 31.823 -0.510 0.000 0.646 253 V HN 0.249 nan 8.190 nan 0.000 0.447 254 L N -0.494 120.639 121.223 -0.150 0.000 2.093 254 L HA -0.150 4.210 4.340 0.034 0.000 0.208 254 L C 2.614 179.443 176.870 -0.067 0.000 1.085 254 L CA 1.859 56.638 54.840 -0.102 0.000 0.755 254 L CB -0.998 41.027 42.059 -0.056 0.000 0.904 254 L HN 0.321 nan 8.230 nan 0.000 0.435 255 T N -1.000 113.516 114.554 -0.063 0.000 2.788 255 T HA -0.237 4.133 4.350 0.034 0.000 0.268 255 T C 1.792 176.461 174.700 -0.052 0.000 1.044 255 T CA 1.555 63.619 62.100 -0.061 0.000 1.139 255 T CB -0.093 68.736 68.868 -0.066 0.000 0.867 255 T HN 0.406 nan 8.240 nan 0.000 0.454 256 E N 0.485 120.653 120.200 -0.053 0.000 2.072 256 E HA -0.058 4.312 4.350 0.034 0.000 0.190 256 E C 2.200 178.781 176.600 -0.032 0.000 0.982 256 E CA 0.714 57.091 56.400 -0.038 0.000 0.803 256 E CB -0.131 29.549 29.700 -0.033 0.000 0.755 256 E HN 0.459 nan 8.360 nan 0.000 0.453 257 M N 0.687 120.260 119.600 -0.044 0.000 2.108 257 M HA -0.137 4.363 4.480 0.034 0.000 0.261 257 M C 2.183 178.470 176.300 -0.021 0.000 1.066 257 M CA 1.872 57.151 55.300 -0.034 0.000 1.107 257 M CB -0.045 32.523 32.600 -0.053 0.000 1.356 257 M HN 0.106 nan 8.290 nan 0.000 0.406 258 S N -0.844 114.842 115.700 -0.024 0.000 2.634 258 S HA 0.143 4.633 4.470 0.034 0.000 0.221 258 S C 0.117 174.712 174.600 -0.009 0.000 0.952 258 S CA -0.208 57.986 58.200 -0.010 0.000 0.930 258 S CB -0.867 62.326 63.200 -0.011 0.000 0.780 258 S HN 0.583 nan 8.310 nan 0.000 0.498 259 N N 1.138 119.829 118.700 -0.014 0.000 2.725 259 N HA -0.133 4.627 4.740 0.034 0.000 0.251 259 N C 0.603 176.102 175.510 -0.020 0.000 1.031 259 N CA 0.529 53.572 53.050 -0.012 0.000 0.720 259 N CB -1.447 37.041 38.487 0.000 0.000 0.930 259 N HN 0.832 nan 8.380 nan 0.000 0.543 260 G N -2.071 106.705 108.800 -0.039 0.000 2.227 260 G HA2 0.390 4.371 3.960 0.034 0.000 0.168 260 G HA3 0.390 4.371 3.960 0.034 0.000 0.168 260 G C 0.345 175.184 174.900 -0.102 0.000 1.006 260 G CA 0.032 45.094 45.100 -0.063 0.000 0.684 260 G HN 1.402 nan 8.290 nan 0.000 0.489 261 G N -1.670 107.078 108.800 -0.087 0.000 2.592 261 G HA2 0.478 4.459 3.960 0.034 0.000 0.685 261 G HA3 0.478 4.459 3.960 0.034 0.000 0.685 261 G C 0.087 174.932 174.900 -0.092 0.000 1.278 261 G CA 0.163 45.196 45.100 -0.112 0.000 0.822 261 G HN 1.914 nan 8.290 nan 0.000 0.652 262 V N -0.590 119.282 119.914 -0.071 0.000 3.133 262 V HA 0.560 4.701 4.120 0.034 0.000 0.305 262 V C 1.095 177.137 176.094 -0.087 0.000 1.084 262 V CA 0.819 63.101 62.300 -0.030 0.000 1.089 262 V CB 1.469 33.308 31.823 0.026 0.000 1.073 262 V HN 0.723 nan 8.190 nan 0.000 0.477 263 D N 0.998 121.369 120.400 -0.049 0.000 2.137 263 D HA 0.097 4.757 4.640 0.034 0.000 0.202 263 D C -0.046 175.863 176.300 -0.652 0.000 0.970 263 D CA 1.852 55.694 54.000 -0.263 0.000 0.837 263 D CB 0.119 40.836 40.800 -0.139 0.000 0.981 263 D HN 0.585 nan 8.370 nan 0.000 0.475 264 F N 0.191 120.141 119.950 -0.000 0.000 2.557 264 F HA 0.233 4.780 4.527 0.033 0.000 0.316 264 F C 0.076 175.765 175.800 -0.184 0.000 1.141 264 F CA -0.999 56.927 58.000 -0.124 0.000 0.922 264 F CB 1.997 40.974 39.000 -0.037 0.000 1.194 264 F HN -0.313 nan 8.300 nan 0.000 0.443 265 S N 1.864 117.428 115.700 -0.228 0.000 2.568 265 S HA 0.880 5.370 4.470 0.034 0.000 0.302 265 S C -1.289 173.032 174.600 -0.465 0.000 1.082 265 S CA -0.654 57.470 58.200 -0.127 0.000 1.009 265 S CB 1.700 64.888 63.200 -0.019 0.000 1.069 265 S HN 0.344 nan 8.310 nan 0.000 0.500 266 F N 0.405 120.477 119.950 0.203 0.000 2.557 266 F HA 0.469 5.017 4.527 0.036 0.000 0.316 266 F C 0.131 176.031 175.800 0.167 0.000 1.141 266 F CA -0.636 57.458 58.000 0.157 0.000 0.922 266 F CB 1.981 41.059 39.000 0.130 0.000 1.194 266 F HN 0.573 nan 8.300 nan 0.000 0.443 267 E N 3.038 123.374 120.200 0.228 0.000 2.081 267 E HA 0.413 4.784 4.350 0.034 0.000 0.276 267 E C -0.785 175.934 176.600 0.197 0.000 0.950 267 E CA -0.130 56.360 56.400 0.149 0.000 0.776 267 E CB 1.532 31.260 29.700 0.047 0.000 1.094 267 E HN 0.507 nan 8.360 nan 0.000 0.402 268 V N 6.375 126.425 119.914 0.227 0.000 2.778 268 V HA 0.234 4.374 4.120 0.034 0.000 0.356 268 V C 0.872 177.069 176.094 0.172 0.000 1.283 268 V CA -0.074 62.336 62.300 0.183 0.000 1.247 268 V CB -0.380 31.544 31.823 0.168 0.000 1.408 268 V HN 0.589 nan 8.190 nan 0.000 0.620 269 I N 0.632 121.305 120.570 0.172 0.000 3.534 269 I HA 0.576 4.766 4.170 0.034 0.000 0.251 269 I C 1.691 177.905 176.117 0.161 0.000 1.136 269 I CA 0.895 62.295 61.300 0.166 0.000 1.475 269 I CB 0.523 38.630 38.000 0.177 0.000 1.526 269 I HN 0.444 nan 8.210 nan 0.000 0.454 270 G N 1.980 110.856 108.800 0.127 0.000 2.157 270 G HA2 -0.103 3.877 3.960 0.034 0.000 0.118 270 G HA3 -0.103 3.877 3.960 0.034 0.000 0.118 270 G C -0.132 174.800 174.900 0.053 0.000 1.032 270 G CA -0.674 44.485 45.100 0.098 0.000 0.697 270 G HN 0.176 nan 8.290 nan 0.000 0.495 271 R N -0.470 120.066 120.500 0.060 0.000 2.711 271 R HA 0.662 5.022 4.340 0.034 0.000 0.284 271 R C 1.510 177.832 176.300 0.036 0.000 0.968 271 R CA -0.939 55.188 56.100 0.045 0.000 0.924 271 R CB 1.305 31.642 30.300 0.063 0.000 1.162 271 R HN 0.076 nan 8.270 nan 0.000 0.465 272 L N 1.525 122.765 121.223 0.029 0.000 2.093 272 L HA -0.214 4.146 4.340 0.034 0.000 0.208 272 L C 1.960 178.855 176.870 0.042 0.000 1.085 272 L CA 1.352 56.213 54.840 0.036 0.000 0.755 272 L CB -0.438 41.638 42.059 0.028 0.000 0.904 272 L HN 0.775 nan 8.230 nan 0.000 0.435 273 D N -0.369 120.051 120.400 0.033 0.000 2.117 273 D HA -0.188 4.472 4.640 0.034 0.000 0.198 273 D C 1.872 178.172 176.300 -0.000 0.000 0.982 273 D CA 1.998 56.012 54.000 0.024 0.000 0.828 273 D CB -0.674 40.145 40.800 0.033 0.000 0.967 273 D HN 0.373 nan 8.370 nan 0.000 0.464 274 T N -1.355 113.200 114.554 0.003 0.000 2.915 274 T HA -0.027 4.344 4.350 0.034 0.000 0.269 274 T C 2.277 176.853 174.700 -0.207 0.000 1.071 274 T CA 0.730 62.785 62.100 -0.075 0.000 1.132 274 T CB -0.380 68.508 68.868 0.034 0.000 0.878 274 T HN 0.082 nan 8.240 nan 0.000 0.479 275 M N 0.804 120.372 119.600 -0.052 0.000 2.132 275 M HA -0.026 4.475 4.480 0.034 0.000 0.263 275 M C 2.457 178.781 176.300 0.039 0.000 1.065 275 M CA 1.230 56.560 55.300 0.050 0.000 1.122 275 M CB -0.487 32.215 32.600 0.170 0.000 1.365 275 M HN 0.149 nan 8.290 nan 0.000 0.411 276 V N -0.297 119.616 119.914 -0.001 0.000 2.307 276 V HA -0.215 3.925 4.120 0.034 0.000 0.245 276 V C 2.303 178.265 176.094 -0.220 0.000 1.045 276 V CA 2.130 64.359 62.300 -0.118 0.000 1.024 276 V CB -1.080 30.712 31.823 -0.052 0.000 0.651 276 V HN 0.479 nan 8.190 nan 0.000 0.449 277 T N 0.620 115.058 114.554 -0.193 0.000 2.684 277 T HA -0.187 4.183 4.350 0.034 0.000 0.267 277 T C 2.094 176.586 174.700 -0.346 0.000 1.036 277 T CA 1.765 63.744 62.100 -0.202 0.000 1.148 277 T CB -0.474 68.332 68.868 -0.103 0.000 0.863 277 T HN 0.567 nan 8.240 nan 0.000 0.436 278 A N 1.147 123.585 122.820 -0.636 0.000 1.908 278 A HA -0.051 4.290 4.320 0.034 0.000 0.218 278 A C 2.247 179.614 177.584 -0.361 0.000 1.181 278 A CA 1.443 53.066 52.037 -0.689 0.000 0.627 278 A CB -0.802 17.776 19.000 -0.704 0.000 0.818 278 A HN 0.421 nan 8.150 nan 0.000 0.445 279 L N -0.004 120.971 121.223 -0.413 0.000 2.027 279 L HA -0.084 4.276 4.340 0.034 0.000 0.206 279 L C 2.455 179.080 176.870 -0.408 0.000 1.074 279 L CA 2.619 57.125 54.840 -0.557 0.000 0.745 279 L CB -0.657 40.763 42.059 -1.066 0.000 0.898 279 L HN 0.274 nan 8.230 nan 0.000 0.433 280 S N -0.981 114.520 115.700 -0.331 0.000 2.419 280 S HA -0.207 4.283 4.470 0.034 0.000 0.233 280 S C 2.063 176.560 174.600 -0.171 0.000 1.016 280 S CA 1.244 59.303 58.200 -0.234 0.000 0.974 280 S CB -0.999 62.096 63.200 -0.176 0.000 0.786 280 S HN 0.827 nan 8.310 nan 0.000 0.492 281 C N 1.421 120.640 119.300 -0.135 0.000 2.539 281 C HA 0.325 4.806 4.460 0.034 0.000 0.268 281 C C 1.531 176.461 174.990 -0.100 0.000 1.395 281 C CA -1.292 57.686 59.018 -0.067 0.000 1.757 281 C CB -2.277 25.503 27.740 0.065 0.000 1.851 281 C HN 0.671 nan 8.230 nan 0.000 0.545 282 C N 0.725 119.928 119.300 -0.162 0.000 2.459 282 C HA 0.429 4.909 4.460 0.034 0.000 0.374 282 C C 0.580 175.415 174.990 -0.259 0.000 1.241 282 C CA -0.655 58.245 59.018 -0.197 0.000 2.352 282 C CB 0.106 27.711 27.740 -0.225 0.000 2.490 282 C HN 0.646 nan 8.230 nan 0.000 0.583 283 Q N 1.891 121.490 119.800 -0.335 0.000 2.269 283 Q HA -0.049 4.311 4.340 0.034 0.000 0.300 283 Q C 1.491 177.216 176.000 -0.460 0.000 1.070 283 Q CA 1.142 56.659 55.803 -0.478 0.000 0.957 283 Q CB 0.615 28.829 28.738 -0.872 0.000 1.131 283 Q HN 1.049 nan 8.270 nan 0.000 0.377 284 E N 3.254 123.249 120.200 -0.342 0.000 2.171 284 E HA -0.243 4.128 4.350 0.034 0.000 0.197 284 E C 1.078 177.533 176.600 -0.242 0.000 0.997 284 E CA 1.598 57.844 56.400 -0.258 0.000 0.810 284 E CB -0.062 29.525 29.700 -0.189 0.000 0.738 284 E HN 0.590 nan 8.360 nan 0.000 0.467 285 A N 0.165 122.800 122.820 -0.308 0.000 2.044 285 A HA 0.068 4.408 4.320 0.034 0.000 0.213 285 A C 1.184 178.716 177.584 -0.087 0.000 1.169 285 A CA 0.736 52.672 52.037 -0.169 0.000 0.724 285 A CB -0.189 18.770 19.000 -0.068 0.000 0.840 285 A HN 0.583 nan 8.150 nan 0.000 0.463 286 Y N -3.273 116.960 120.300 -0.111 0.000 2.791 286 Y HA 0.523 5.095 4.550 0.037 0.000 0.263 286 Y C 0.624 176.405 175.900 -0.200 0.000 1.089 286 Y CA -1.170 56.852 58.100 -0.130 0.000 1.253 286 Y CB -0.773 37.618 38.460 -0.115 0.000 1.360 286 Y HN 0.086 nan 8.280 nan 0.000 0.569 287 G N 1.325 109.938 108.800 -0.313 0.000 2.527 287 G HA2 0.475 4.455 3.960 0.034 0.000 0.248 287 G HA3 0.475 4.455 3.960 0.034 0.000 0.248 287 G C -1.035 173.720 174.900 -0.243 0.000 1.231 287 G CA -0.213 44.701 45.100 -0.309 0.000 0.838 287 G HN 0.110 nan 8.290 nan 0.000 0.570 288 V N 0.573 120.312 119.914 -0.292 0.000 2.588 288 V HA 0.606 4.747 4.120 0.034 0.000 0.304 288 V C -0.005 175.993 176.094 -0.161 0.000 1.042 288 V CA -0.737 61.467 62.300 -0.161 0.000 0.877 288 V CB 1.820 33.608 31.823 -0.059 0.000 0.996 288 V HN 0.783 nan 8.190 nan 0.000 0.425 289 S N 3.461 119.103 115.700 -0.096 0.000 2.502 289 S HA 0.779 5.269 4.470 0.034 0.000 0.304 289 S C -0.982 173.651 174.600 0.055 0.000 1.097 289 S CA -0.435 57.706 58.200 -0.099 0.000 1.045 289 S CB 1.528 64.641 63.200 -0.144 0.000 1.019 289 S HN 0.486 nan 8.310 nan 0.000 0.481 290 V N 6.383 126.243 119.914 -0.089 0.000 2.448 290 V HA 0.499 4.639 4.120 0.034 0.000 0.295 290 V C -0.197 175.952 176.094 0.092 0.000 1.025 290 V CA -0.687 61.624 62.300 0.018 0.000 0.859 290 V CB 1.485 33.322 31.823 0.022 0.000 0.988 290 V HN 0.828 nan 8.190 nan 0.000 0.431 291 I N 4.716 125.321 120.570 0.058 0.000 2.325 291 I HA 0.239 4.430 4.170 0.034 0.000 0.291 291 I C 0.703 176.850 176.117 0.050 0.000 1.019 291 I CA 0.051 61.376 61.300 0.043 0.000 1.302 291 I CB 1.610 39.566 38.000 -0.073 0.000 1.401 291 I HN 0.430 nan 8.210 nan 0.000 0.485 292 V N 5.004 124.976 119.914 0.098 0.000 3.359 292 V HA 0.165 4.305 4.120 0.034 0.000 0.245 292 V C 1.248 177.396 176.094 0.090 0.000 1.247 292 V CA 0.125 62.485 62.300 0.100 0.000 1.145 292 V CB 0.186 32.091 31.823 0.137 0.000 0.906 292 V HN 0.842 nan 8.190 nan 0.000 0.464 293 G N 0.918 109.776 108.800 0.097 0.000 2.441 293 G HA2 0.357 4.337 3.960 0.034 0.000 0.243 293 G HA3 0.357 4.337 3.960 0.034 0.000 0.243 293 G C -0.373 174.573 174.900 0.076 0.000 1.281 293 G CA 0.030 45.194 45.100 0.106 0.000 0.854 293 G HN 0.106 nan 8.290 nan 0.000 0.560 294 V N 5.898 125.882 119.914 0.116 0.000 2.408 294 V HA 0.201 4.342 4.120 0.034 0.000 0.267 294 V C -1.245 174.835 176.094 -0.023 0.000 1.047 294 V CA -1.114 61.224 62.300 0.064 0.000 0.937 294 V CB 1.086 33.002 31.823 0.156 0.000 0.999 294 V HN 0.695 nan 8.190 nan 0.000 0.472 295 P HA 0.317 nan 4.420 nan 0.000 0.274 295 P C -2.808 174.429 177.300 -0.104 0.000 1.246 295 P CA -1.955 61.107 63.100 -0.064 0.000 0.795 295 P CB 0.208 31.879 31.700 -0.048 0.000 1.006 296 P HA 0.082 nan 4.420 nan 0.000 0.268 296 P C -0.301 176.962 177.300 -0.062 0.000 1.204 296 P CA 0.277 63.319 63.100 -0.095 0.000 0.768 296 P CB -0.107 31.556 31.700 -0.061 0.000 0.842 297 D N 2.377 122.743 120.400 -0.057 0.000 2.662 297 D HA -0.079 4.581 4.640 0.034 0.000 0.233 297 D C 0.217 176.504 176.300 -0.022 0.000 1.129 297 D CA 1.449 55.430 54.000 -0.031 0.000 0.851 297 D CB -0.124 40.664 40.800 -0.021 0.000 1.152 297 D HN 0.315 nan 8.370 nan 0.000 0.507 298 S N 0.542 116.231 115.700 -0.018 0.000 3.146 298 S HA -0.291 4.199 4.470 0.034 0.000 0.285 298 S C 0.159 174.750 174.600 -0.015 0.000 1.293 298 S CA 0.877 59.069 58.200 -0.014 0.000 1.137 298 S CB -1.265 61.930 63.200 -0.008 0.000 1.357 298 S HN 0.748 nan 8.310 nan 0.000 0.678 299 Q N 1.062 120.850 119.800 -0.019 0.000 2.293 299 Q HA 0.364 4.724 4.340 0.034 0.000 0.251 299 Q C 0.131 176.123 176.000 -0.014 0.000 0.930 299 Q CA -0.084 55.710 55.803 -0.014 0.000 0.893 299 Q CB 0.560 29.290 28.738 -0.014 0.000 1.215 299 Q HN 0.402 nan 8.270 nan 0.000 0.425 300 N N 1.886 120.582 118.700 -0.007 0.000 2.430 300 N HA 0.284 5.044 4.740 0.034 0.000 0.292 300 N C -0.916 174.600 175.510 0.009 0.000 1.051 300 N CA -0.504 52.544 53.050 -0.003 0.000 0.917 300 N CB 1.016 39.503 38.487 -0.000 0.000 1.164 300 N HN 0.284 nan 8.380 nan 0.000 0.484 301 L N -0.046 121.189 121.223 0.019 0.000 2.399 301 L HA 0.615 4.976 4.340 0.034 0.000 0.265 301 L C 0.323 177.227 176.870 0.056 0.000 1.089 301 L CA -0.387 54.481 54.840 0.046 0.000 0.802 301 L CB 1.097 43.205 42.059 0.081 0.000 1.180 301 L HN 0.259 nan 8.230 nan 0.000 0.454 302 S N 2.038 117.771 115.700 0.054 0.000 2.478 302 S HA 0.906 5.397 4.470 0.034 0.000 0.312 302 S C -0.570 174.058 174.600 0.047 0.000 1.094 302 S CA -0.625 57.602 58.200 0.045 0.000 1.081 302 S CB 0.562 63.777 63.200 0.024 0.000 1.007 302 S HN 0.855 nan 8.310 nan 0.000 0.475 303 M N 3.190 122.819 119.600 0.048 0.000 2.578 303 M HA 0.547 5.048 4.480 0.034 0.000 0.276 303 M C -1.099 175.199 176.300 -0.004 0.000 1.245 303 M CA -0.628 54.680 55.300 0.013 0.000 0.871 303 M CB 0.950 33.564 32.600 0.023 0.000 1.722 303 M HN 0.437 nan 8.290 nan 0.000 0.473 304 N N 1.864 120.539 118.700 -0.042 0.000 2.419 304 N HA 0.474 5.235 4.740 0.034 0.000 0.264 304 N C -1.847 173.635 175.510 -0.047 0.000 1.031 304 N CA -1.828 51.199 53.050 -0.039 0.000 0.951 304 N CB 1.426 39.882 38.487 -0.051 0.000 1.101 304 N HN 0.542 nan 8.380 nan 0.000 0.488 305 P HA -0.175 nan 4.420 nan 0.000 0.223 305 P C 1.122 178.400 177.300 -0.038 0.000 1.144 305 P CA 0.927 64.018 63.100 -0.015 0.000 0.783 305 P CB 0.203 31.904 31.700 0.003 0.000 0.771 306 M N -0.828 118.742 119.600 -0.049 0.000 2.374 306 M HA -0.038 4.463 4.480 0.034 0.000 0.264 306 M C 2.169 178.418 176.300 -0.085 0.000 1.067 306 M CA 0.942 56.208 55.300 -0.057 0.000 1.103 306 M CB -1.362 31.206 32.600 -0.053 0.000 1.402 306 M HN 0.006 nan 8.290 nan 0.000 0.444 307 L N -0.721 120.433 121.223 -0.116 0.000 2.079 307 L HA -0.241 4.119 4.340 0.034 0.000 0.210 307 L C 2.223 178.995 176.870 -0.163 0.000 1.081 307 L CA 1.091 55.829 54.840 -0.170 0.000 0.752 307 L CB -0.592 41.317 42.059 -0.250 0.000 0.896 307 L HN 0.280 nan 8.230 nan 0.000 0.433 308 L N -1.408 119.744 121.223 -0.118 0.000 2.168 308 L HA -0.127 4.234 4.340 0.034 0.000 0.203 308 L C 2.449 179.288 176.870 -0.052 0.000 1.078 308 L CA 0.400 55.196 54.840 -0.074 0.000 0.780 308 L CB -0.371 41.681 42.059 -0.012 0.000 0.939 308 L HN 0.201 nan 8.230 nan 0.000 0.451 309 L N 0.400 121.597 121.223 -0.044 0.000 2.043 309 L HA -0.259 4.102 4.340 0.034 0.000 0.212 309 L C 2.799 179.644 176.870 -0.041 0.000 1.075 309 L CA 2.246 57.066 54.840 -0.033 0.000 0.752 309 L CB -0.403 41.638 42.059 -0.030 0.000 0.891 309 L HN 0.478 nan 8.230 nan 0.000 0.432 310 S N -1.432 114.232 115.700 -0.060 0.000 2.440 310 S HA -0.056 4.434 4.470 0.034 0.000 0.238 310 S C 1.461 176.022 174.600 -0.064 0.000 1.010 310 S CA 1.021 59.181 58.200 -0.066 0.000 0.972 310 S CB 0.145 63.291 63.200 -0.089 0.000 0.774 310 S HN 0.644 nan 8.310 nan 0.000 0.501 311 G N 0.403 109.165 108.800 -0.063 0.000 2.672 311 G HA2 -0.103 3.877 3.960 0.034 0.000 0.197 311 G HA3 -0.103 3.877 3.960 0.034 0.000 0.197 311 G C 0.096 174.959 174.900 -0.061 0.000 0.995 311 G CA -0.592 44.479 45.100 -0.049 0.000 0.754 311 G HN 0.441 nan 8.290 nan 0.000 0.505 312 R N 0.975 121.413 120.500 -0.103 0.000 2.698 312 R HA 0.435 4.796 4.340 0.034 0.000 0.266 312 R C -0.364 175.901 176.300 -0.058 0.000 1.026 312 R CA 0.956 56.983 56.100 -0.122 0.000 1.102 312 R CB 0.274 30.458 30.300 -0.193 0.000 0.978 312 R HN 0.147 nan 8.270 nan 0.000 0.436 313 T N 2.029 116.560 114.554 -0.039 0.000 2.797 313 T HA 0.270 4.641 4.350 0.034 0.000 0.279 313 T C -1.320 173.445 174.700 0.108 0.000 0.991 313 T CA -0.476 61.646 62.100 0.037 0.000 0.979 313 T CB 0.887 69.775 68.868 0.034 0.000 0.943 313 T HN 0.417 nan 8.240 nan 0.000 0.444 314 W N 5.480 126.743 121.300 -0.061 0.000 2.683 314 W HA 0.605 5.254 4.660 -0.017 0.000 0.329 314 W C -0.875 175.613 176.519 -0.052 0.000 1.037 314 W CA -1.518 55.785 57.345 -0.069 0.000 1.232 314 W CB 0.948 30.367 29.460 -0.069 0.000 1.390 314 W HN 0.694 nan 8.180 nan 0.000 0.465 315 K N 3.840 124.301 120.400 0.102 0.000 2.555 315 K HA 0.910 5.251 4.320 0.034 0.000 0.279 315 K C -0.697 175.837 176.600 -0.110 0.000 0.986 315 K CA -0.983 55.270 56.287 -0.057 0.000 0.880 315 K CB 1.741 34.242 32.500 0.003 0.000 1.474 315 K HN 0.541 nan 8.250 nan 0.000 0.433 316 G N -0.469 108.251 108.800 -0.134 0.000 2.818 316 G HA2 0.844 4.824 3.960 0.034 0.000 0.286 316 G HA3 0.844 4.824 3.960 0.034 0.000 0.286 316 G C -1.623 173.226 174.900 -0.084 0.000 1.364 316 G CA -0.638 44.393 45.100 -0.115 0.000 0.938 316 G HN 0.832 nan 8.290 nan 0.000 0.490 317 A N -0.738 122.040 122.820 -0.071 0.000 2.608 317 A HA 0.636 4.977 4.320 0.034 0.000 0.292 317 A C -1.723 175.828 177.584 -0.055 0.000 1.066 317 A CA -0.497 51.496 52.037 -0.073 0.000 0.676 317 A CB 1.278 20.248 19.000 -0.050 0.000 1.277 317 A HN 0.632 nan 8.150 nan 0.000 0.413 318 I N 1.405 121.932 120.570 -0.072 0.000 2.404 318 I HA 0.444 4.635 4.170 0.034 0.000 0.293 318 I C 0.413 176.647 176.117 0.195 0.000 0.992 318 I CA -0.160 61.155 61.300 0.026 0.000 1.149 318 I CB 0.897 38.742 38.000 -0.259 0.000 1.315 318 I HN 0.958 nan 8.210 nan 0.000 0.446 319 F N 5.931 125.990 119.950 0.183 0.000 3.091 319 F HA -0.256 4.290 4.527 0.033 0.000 0.288 319 F C 1.259 177.143 175.800 0.140 0.000 0.907 319 F CA 0.949 59.047 58.000 0.163 0.000 1.028 319 F CB -1.221 37.663 39.000 -0.192 0.000 1.022 319 F HN 0.898 nan 8.300 nan 0.000 0.665 320 G N -0.012 108.777 108.800 -0.020 0.000 2.203 320 G HA2 0.103 4.083 3.960 0.034 0.000 0.263 320 G HA3 0.103 4.083 3.960 0.034 0.000 0.263 320 G C 2.199 176.833 174.900 -0.444 0.000 1.012 320 G CA 1.160 46.118 45.100 -0.236 0.000 0.749 320 G HN 2.344 nan 8.290 nan 0.000 0.512 321 G N -2.129 106.538 108.800 -0.223 0.000 2.184 321 G HA2 -0.220 3.760 3.960 0.034 0.000 0.264 321 G HA3 -0.220 3.760 3.960 0.034 0.000 0.264 321 G C 0.332 175.121 174.900 -0.185 0.000 0.975 321 G CA 0.492 45.470 45.100 -0.203 0.000 0.642 321 G HN 1.178 nan 8.290 nan 0.000 0.536 322 F N 1.640 121.553 119.950 -0.061 0.000 2.467 322 F HA 0.385 4.933 4.527 0.035 0.000 0.362 322 F C 1.318 177.184 175.800 0.110 0.000 1.090 322 F CA -0.392 57.590 58.000 -0.030 0.000 1.202 322 F CB 0.863 39.730 39.000 -0.222 0.000 1.113 322 F HN -0.093 nan 8.300 nan 0.000 0.541 323 K N 3.112 123.692 120.400 0.300 0.000 2.307 323 K HA 0.027 4.367 4.320 0.034 0.000 0.285 323 K C 1.335 178.071 176.600 0.225 0.000 1.073 323 K CA 0.198 56.606 56.287 0.202 0.000 0.996 323 K CB 0.437 33.023 32.500 0.143 0.000 0.994 323 K HN 0.852 nan 8.250 nan 0.000 0.452 324 S N 3.474 119.308 115.700 0.224 0.000 2.401 324 S HA -0.346 4.145 4.470 0.034 0.000 0.236 324 S C 1.922 176.586 174.600 0.107 0.000 1.058 324 S CA 1.672 59.987 58.200 0.192 0.000 1.151 324 S CB -0.189 62.950 63.200 -0.101 0.000 1.049 324 S HN 0.664 nan 8.310 nan 0.000 0.432 325 K N 1.040 121.467 120.400 0.044 0.000 2.097 325 K HA -0.097 4.243 4.320 0.034 0.000 0.205 325 K C 1.655 178.282 176.600 0.045 0.000 1.050 325 K CA 1.620 57.924 56.287 0.029 0.000 0.938 325 K CB -0.232 32.273 32.500 0.009 0.000 0.718 325 K HN 0.407 nan 8.250 nan 0.000 0.442 326 D N -0.452 119.985 120.400 0.061 0.000 2.123 326 D HA -0.062 4.599 4.640 0.034 0.000 0.200 326 D C 1.899 178.234 176.300 0.058 0.000 0.976 326 D CA 1.148 55.184 54.000 0.060 0.000 0.831 326 D CB -0.112 40.732 40.800 0.072 0.000 0.974 326 D HN 0.108 nan 8.370 nan 0.000 0.469 327 S N 0.238 115.979 115.700 0.069 0.000 2.357 327 S HA -0.074 4.416 4.470 0.034 0.000 0.221 327 S C 2.389 176.956 174.600 -0.055 0.000 1.031 327 S CA 0.365 58.559 58.200 -0.010 0.000 0.982 327 S CB -0.363 62.797 63.200 -0.067 0.000 0.853 327 S HN 0.039 nan 8.310 nan 0.000 0.458 328 V N 3.135 123.060 119.914 0.019 0.000 2.278 328 V HA -0.176 3.965 4.120 0.034 0.000 0.251 328 V C -0.756 175.362 176.094 0.040 0.000 1.062 328 V CA 2.066 64.395 62.300 0.049 0.000 1.038 328 V CB -1.605 30.281 31.823 0.104 0.000 0.646 328 V HN 0.355 nan 8.190 nan 0.000 0.447 329 P HA -0.091 nan 4.420 nan 0.000 0.217 329 P C 1.558 178.881 177.300 0.038 0.000 1.151 329 P CA 1.224 64.346 63.100 0.036 0.000 0.828 329 P CB -0.035 31.683 31.700 0.030 0.000 0.788 330 K N -0.665 119.754 120.400 0.032 0.000 2.148 330 K HA -0.039 4.302 4.320 0.034 0.000 0.204 330 K C 1.949 178.589 176.600 0.067 0.000 1.050 330 K CA 1.016 57.328 56.287 0.041 0.000 0.942 330 K CB -0.562 31.962 32.500 0.041 0.000 0.724 330 K HN 0.164 nan 8.250 nan 0.000 0.446 331 L N 0.323 121.584 121.223 0.062 0.000 2.072 331 L HA -0.136 4.224 4.340 0.034 0.000 0.205 331 L C 2.247 179.261 176.870 0.241 0.000 1.079 331 L CA 0.642 55.590 54.840 0.180 0.000 0.752 331 L CB -0.303 41.790 42.059 0.056 0.000 0.906 331 L HN -0.043 nan 8.230 nan 0.000 0.436 332 V N 0.106 120.101 119.914 0.135 0.000 2.343 332 V HA -0.286 3.855 4.120 0.034 0.000 0.247 332 V C 2.771 178.910 176.094 0.074 0.000 1.051 332 V CA 1.743 64.112 62.300 0.115 0.000 1.036 332 V CB -0.936 30.932 31.823 0.074 0.000 0.654 332 V HN 0.469 nan 8.190 nan 0.000 0.451 333 A N 0.343 123.187 122.820 0.040 0.000 1.865 333 A HA -0.290 4.050 4.320 0.034 0.000 0.217 333 A C 2.003 179.549 177.584 -0.063 0.000 1.191 333 A CA 2.219 54.254 52.037 -0.004 0.000 0.623 333 A CB -0.759 18.246 19.000 0.008 0.000 0.826 333 A HN 0.562 nan 8.150 nan 0.000 0.444 334 D N -1.166 119.203 120.400 -0.051 0.000 2.144 334 D HA -0.144 4.517 4.640 0.034 0.000 0.199 334 D C 1.615 177.638 176.300 -0.462 0.000 0.984 334 D CA 1.328 55.240 54.000 -0.147 0.000 0.834 334 D CB -0.479 40.340 40.800 0.032 0.000 0.955 334 D HN 0.493 nan 8.370 nan 0.000 0.465 335 F N 1.602 121.080 119.950 -0.788 0.000 2.102 335 F HA -0.183 4.365 4.527 0.034 0.000 0.298 335 F C 2.209 177.711 175.800 -0.498 0.000 1.105 335 F CA 1.169 58.559 58.000 -1.017 0.000 1.239 335 F CB -0.217 38.336 39.000 -0.745 0.000 0.991 335 F HN -0.212 nan 8.300 nan 0.000 0.474 336 M N 0.510 119.878 119.600 -0.386 0.000 2.149 336 M HA -0.152 4.349 4.480 0.034 0.000 0.261 336 M C 2.264 178.348 176.300 -0.361 0.000 1.064 336 M CA 1.652 56.738 55.300 -0.356 0.000 1.102 336 M CB -2.013 30.500 32.600 -0.145 0.000 1.369 336 M HN 0.332 nan 8.290 nan 0.000 0.408 337 A N -0.470 122.167 122.820 -0.305 0.000 2.259 337 A HA 0.001 4.341 4.320 0.034 0.000 0.208 337 A C 0.899 178.318 177.584 -0.276 0.000 1.201 337 A CA 0.207 52.104 52.037 -0.234 0.000 0.824 337 A CB -0.322 18.585 19.000 -0.155 0.000 0.838 337 A HN 0.499 nan 8.150 nan 0.000 0.485 338 K N -1.132 119.011 120.400 -0.429 0.000 3.129 338 K HA -0.172 4.169 4.320 0.034 0.000 0.273 338 K C 0.337 176.769 176.600 -0.280 0.000 1.123 338 K CA 0.948 56.994 56.287 -0.402 0.000 0.800 338 K CB -1.256 31.078 32.500 -0.277 0.000 1.238 338 K HN 0.459 nan 8.250 nan 0.000 0.492 339 K N 0.006 120.217 120.400 -0.316 0.000 2.217 339 K HA -0.011 4.330 4.320 0.034 0.000 0.202 339 K C 1.118 177.726 176.600 0.012 0.000 1.051 339 K CA 1.295 57.508 56.287 -0.123 0.000 0.952 339 K CB -0.142 32.326 32.500 -0.053 0.000 0.736 339 K HN 0.427 nan 8.250 nan 0.000 0.453 340 F N -2.267 117.646 119.950 -0.062 0.000 2.662 340 F HA 0.696 5.245 4.527 0.036 0.000 0.312 340 F C -1.228 174.546 175.800 -0.042 0.000 1.113 340 F CA -2.109 55.849 58.000 -0.071 0.000 0.951 340 F CB 0.846 39.719 39.000 -0.212 0.000 1.344 340 F HN -0.199 nan 8.300 nan 0.000 0.462 341 A N 1.607 124.595 122.820 0.280 0.000 2.340 341 A HA 0.797 5.138 4.320 0.034 0.000 0.331 341 A C -0.453 177.256 177.584 0.208 0.000 1.140 341 A CA -0.721 51.459 52.037 0.240 0.000 0.801 341 A CB 1.274 20.355 19.000 0.136 0.000 1.234 341 A HN 1.006 nan 8.150 nan 0.000 0.469 342 L N 0.116 121.455 121.223 0.193 0.000 2.609 342 L HA 0.091 4.452 4.340 0.034 0.000 0.230 342 L C 1.178 178.072 176.870 0.040 0.000 1.064 342 L CA 0.096 54.933 54.840 -0.005 0.000 0.873 342 L CB -0.078 41.816 42.059 -0.276 0.000 1.139 342 L HN 0.699 nan 8.230 nan 0.000 0.490 343 D N 1.265 121.716 120.400 0.086 0.000 2.133 343 D HA -0.180 4.481 4.640 0.034 0.000 0.192 343 D C -0.636 175.690 176.300 0.043 0.000 1.001 343 D CA 1.616 55.650 54.000 0.058 0.000 0.844 343 D CB -1.237 39.599 40.800 0.060 0.000 0.944 343 D HN 0.233 nan 8.370 nan 0.000 0.447 344 P HA -0.062 nan 4.420 nan 0.000 0.223 344 P C 1.441 178.772 177.300 0.053 0.000 1.144 344 P CA 0.735 63.867 63.100 0.054 0.000 0.783 344 P CB -0.030 31.713 31.700 0.073 0.000 0.771 345 L N -2.031 119.226 121.223 0.056 0.000 2.375 345 L HA 0.093 4.454 4.340 0.034 0.000 0.215 345 L C 1.028 177.921 176.870 0.037 0.000 1.108 345 L CA 0.129 55.003 54.840 0.057 0.000 0.830 345 L CB -0.308 41.794 42.059 0.072 0.000 0.959 345 L HN -0.104 nan 8.230 nan 0.000 0.457 346 I N 0.654 121.237 120.570 0.022 0.000 2.322 346 I HA 0.020 4.211 4.170 0.034 0.000 0.292 346 I C 1.260 177.368 176.117 -0.014 0.000 1.060 346 I CA 0.019 61.325 61.300 0.009 0.000 1.309 346 I CB 1.282 39.282 38.000 -0.000 0.000 1.415 346 I HN 0.093 nan 8.210 nan 0.000 0.492 347 T N 0.518 115.067 114.554 -0.010 0.000 2.969 347 T HA 0.232 4.602 4.350 0.034 0.000 0.250 347 T C 0.359 174.820 174.700 -0.399 0.000 1.021 347 T CA 0.130 62.150 62.100 -0.134 0.000 1.003 347 T CB 0.073 68.931 68.868 -0.017 0.000 1.040 347 T HN 0.523 nan 8.240 nan 0.000 0.492 348 H N -0.413 118.640 119.070 -0.027 0.000 2.996 348 H HA 0.740 5.316 4.556 0.034 0.000 0.368 348 H C -1.496 173.808 175.328 -0.041 0.000 1.185 348 H CA -0.759 55.269 56.048 -0.034 0.000 1.160 348 H CB 2.328 32.064 29.762 -0.043 0.000 1.820 348 H HN 0.071 nan 8.280 nan 0.000 0.547 349 V N 3.532 123.490 119.914 0.074 0.000 2.709 349 V HA 0.550 4.690 4.120 0.034 0.000 0.308 349 V C -0.674 175.428 176.094 0.012 0.000 1.062 349 V CA -0.665 61.647 62.300 0.021 0.000 0.901 349 V CB 2.025 33.849 31.823 0.001 0.000 1.003 349 V HN 0.516 nan 8.190 nan 0.000 0.425 350 L N 4.573 125.783 121.223 -0.022 0.000 2.465 350 L HA 0.584 4.944 4.340 0.034 0.000 0.257 350 L C -2.696 174.134 176.870 -0.066 0.000 0.988 350 L CA -1.730 53.086 54.840 -0.040 0.000 0.827 350 L CB 3.679 45.704 42.059 -0.057 0.000 1.397 350 L HN 0.417 nan 8.230 nan 0.000 0.410 351 P HA 0.037 nan 4.420 nan 0.000 0.274 351 P C 0.561 177.798 177.300 -0.105 0.000 1.231 351 P CA -0.306 62.753 63.100 -0.067 0.000 0.790 351 P CB 0.807 32.482 31.700 -0.041 0.000 0.951 352 F N 2.681 122.417 119.950 -0.357 0.000 2.115 352 F HA -0.251 4.296 4.527 0.033 0.000 0.300 352 F C 1.715 177.337 175.800 -0.298 0.000 1.092 352 F CA 2.040 59.740 58.000 -0.499 0.000 1.245 352 F CB -0.983 37.566 39.000 -0.751 0.000 0.995 352 F HN 0.268 nan 8.300 nan 0.000 0.481 353 E N 0.243 120.242 120.200 -0.335 0.000 2.219 353 E HA -0.183 4.188 4.350 0.034 0.000 0.198 353 E C 1.542 177.969 176.600 -0.289 0.000 0.998 353 E CA 1.291 57.477 56.400 -0.357 0.000 0.818 353 E CB -0.315 29.289 29.700 -0.160 0.000 0.741 353 E HN 0.274 nan 8.360 nan 0.000 0.477 354 K N 0.393 120.664 120.400 -0.215 0.000 2.551 354 K HA 0.132 4.472 4.320 0.034 0.000 0.204 354 K C 1.517 178.020 176.600 -0.162 0.000 1.033 354 K CA -0.089 56.107 56.287 -0.151 0.000 1.187 354 K CB -0.067 32.373 32.500 -0.099 0.000 0.900 354 K HN 0.244 nan 8.250 nan 0.000 0.499 355 I N 1.354 121.765 120.570 -0.264 0.000 2.194 355 I HA -0.400 3.790 4.170 0.034 0.000 0.246 355 I C 1.588 177.698 176.117 -0.012 0.000 1.093 355 I CA 1.485 62.640 61.300 -0.240 0.000 1.355 355 I CB 0.095 37.794 38.000 -0.502 0.000 1.046 355 I HN 0.262 nan 8.210 nan 0.000 0.413 356 N N 0.649 119.343 118.700 -0.009 0.000 2.104 356 N HA -0.238 4.522 4.740 0.034 0.000 0.190 356 N C 1.736 177.301 175.510 0.091 0.000 1.024 356 N CA 1.651 54.755 53.050 0.091 0.000 0.853 356 N CB -0.279 38.227 38.487 0.032 0.000 1.008 356 N HN 0.480 nan 8.380 nan 0.000 0.424 357 E N 0.102 120.311 120.200 0.014 0.000 2.077 357 E HA -0.055 4.315 4.350 0.034 0.000 0.193 357 E C 2.057 178.643 176.600 -0.024 0.000 0.989 357 E CA 1.103 57.497 56.400 -0.010 0.000 0.800 357 E CB -0.550 29.126 29.700 -0.041 0.000 0.746 357 E HN 0.399 nan 8.360 nan 0.000 0.452 358 G N -0.176 108.600 108.800 -0.039 0.000 2.440 358 G HA2 -0.268 3.713 3.960 0.034 0.000 0.218 358 G HA3 -0.268 3.713 3.960 0.034 0.000 0.218 358 G C 1.212 176.030 174.900 -0.137 0.000 1.154 358 G CA 0.635 45.660 45.100 -0.125 0.000 0.767 358 G HN 0.188 nan 8.290 nan 0.000 0.552 359 F N 1.200 121.114 119.950 -0.059 0.000 2.325 359 F HA 0.060 4.607 4.527 0.033 0.000 0.299 359 F C 2.308 178.100 175.800 -0.015 0.000 1.090 359 F CA 1.113 59.112 58.000 -0.001 0.000 1.392 359 F CB 0.133 39.189 39.000 0.093 0.000 1.053 359 F HN 0.069 nan 8.300 nan 0.000 0.521 360 D N 0.005 120.478 120.400 0.122 0.000 2.183 360 D HA -0.089 4.571 4.640 0.034 0.000 0.203 360 D C 2.448 178.735 176.300 -0.022 0.000 0.969 360 D CA 0.872 54.900 54.000 0.047 0.000 0.842 360 D CB -0.332 40.481 40.800 0.022 0.000 0.957 360 D HN 0.258 nan 8.370 nan 0.000 0.484 361 L N 0.209 121.377 121.223 -0.091 0.000 2.093 361 L HA -0.143 4.217 4.340 0.034 0.000 0.208 361 L C 2.325 179.114 176.870 -0.135 0.000 1.085 361 L CA 0.428 55.158 54.840 -0.184 0.000 0.755 361 L CB -0.170 41.665 42.059 -0.373 0.000 0.904 361 L HN 0.070 nan 8.230 nan 0.000 0.435 362 L N -0.056 121.098 121.223 -0.115 0.000 2.027 362 L HA -0.161 4.199 4.340 0.034 0.000 0.206 362 L C 2.655 179.514 176.870 -0.019 0.000 1.074 362 L CA 1.685 56.475 54.840 -0.084 0.000 0.745 362 L CB -0.428 41.551 42.059 -0.134 0.000 0.898 362 L HN 0.056 nan 8.230 nan 0.000 0.433 363 R N -0.551 119.960 120.500 0.019 0.000 2.152 363 R HA -0.097 4.264 4.340 0.034 0.000 0.232 363 R C 2.202 178.514 176.300 0.021 0.000 1.117 363 R CA 1.354 57.479 56.100 0.042 0.000 0.981 363 R CB -0.522 29.820 30.300 0.071 0.000 0.870 363 R HN 0.632 nan 8.270 nan 0.000 0.451 364 S N -0.975 114.725 115.700 -0.000 0.000 2.522 364 S HA 0.092 4.582 4.470 0.034 0.000 0.227 364 S C 1.547 176.144 174.600 -0.005 0.000 0.986 364 S CA 0.418 58.615 58.200 -0.005 0.000 0.929 364 S CB 0.487 63.676 63.200 -0.018 0.000 0.769 364 S HN 0.509 nan 8.310 nan 0.000 0.529 365 G N 1.254 110.050 108.800 -0.005 0.000 2.179 365 G HA2 -0.287 3.693 3.960 0.034 0.000 0.260 365 G HA3 -0.287 3.693 3.960 0.034 0.000 0.260 365 G C 0.577 175.478 174.900 0.002 0.000 0.977 365 G CA 0.420 45.520 45.100 0.001 0.000 0.641 365 G HN 0.555 nan 8.290 nan 0.000 0.533 366 E N 0.217 120.412 120.200 -0.008 0.000 2.208 366 E HA 0.072 4.443 4.350 0.034 0.000 0.193 366 E C 1.717 178.365 176.600 0.080 0.000 0.988 366 E CA 1.075 57.487 56.400 0.020 0.000 0.828 366 E CB 0.020 29.710 29.700 -0.017 0.000 0.763 366 E HN 0.743 nan 8.360 nan 0.000 0.478 367 S N -0.935 114.778 115.700 0.020 0.000 2.739 367 S HA 0.399 4.890 4.470 0.034 0.000 0.306 367 S C 0.599 175.232 174.600 0.055 0.000 1.115 367 S CA -0.925 57.327 58.200 0.086 0.000 0.985 367 S CB 1.565 64.748 63.200 -0.028 0.000 1.133 367 S HN -0.101 nan 8.310 nan 0.000 0.541 368 I N -0.444 120.172 120.570 0.076 0.000 3.818 368 I HA 0.415 4.605 4.170 0.034 0.000 0.242 368 I C 0.227 176.359 176.117 0.026 0.000 1.111 368 I CA 0.435 61.764 61.300 0.048 0.000 1.576 368 I CB -0.461 37.574 38.000 0.058 0.000 1.572 368 I HN 0.501 nan 8.210 nan 0.000 0.450 369 R N 1.064 121.589 120.500 0.042 0.000 2.513 369 R HA 0.493 4.853 4.340 0.034 0.000 0.301 369 R C -1.091 175.228 176.300 0.032 0.000 0.968 369 R CA -0.309 55.799 56.100 0.012 0.000 0.872 369 R CB 1.706 32.014 30.300 0.013 0.000 1.177 369 R HN 0.096 nan 8.270 nan 0.000 0.444 370 T N 4.216 118.758 114.554 -0.021 0.000 2.771 370 T HA 0.468 4.839 4.350 0.034 0.000 0.281 370 T C 0.330 175.002 174.700 -0.046 0.000 0.982 370 T CA -0.481 61.613 62.100 -0.011 0.000 0.978 370 T CB 0.853 69.667 68.868 -0.089 0.000 0.930 370 T HN 0.185 nan 8.240 nan 0.000 0.447 371 I N 4.403 124.960 120.570 -0.022 0.000 2.331 371 I HA 0.360 4.550 4.170 0.034 0.000 0.292 371 I C 0.027 176.111 176.117 -0.054 0.000 0.998 371 I CA -0.902 60.380 61.300 -0.030 0.000 1.267 371 I CB 1.081 39.074 38.000 -0.012 0.000 1.386 371 I HN 0.486 nan 8.210 nan 0.000 0.476 372 L N 6.166 127.338 121.223 -0.084 0.000 2.282 372 L HA 0.434 4.794 4.340 0.034 0.000 0.288 372 L C 0.171 176.924 176.870 -0.196 0.000 1.033 372 L CA -0.474 54.272 54.840 -0.156 0.000 0.807 372 L CB 1.335 43.263 42.059 -0.218 0.000 1.209 372 L HN 0.577 nan 8.230 nan 0.000 0.423 373 T N 0.860 115.315 114.554 -0.165 0.000 2.829 373 T HA 0.556 4.926 4.350 0.034 0.000 0.282 373 T C -0.114 174.482 174.700 -0.173 0.000 0.990 373 T CA -0.492 61.551 62.100 -0.095 0.000 1.028 373 T CB 1.097 69.955 68.868 -0.016 0.000 0.951 373 T HN 0.061 nan 8.240 nan 0.000 0.460 374 F N 0.000 119.931 119.950 -0.032 0.000 2.286 374 F HA 0.000 4.547 4.527 0.034 0.000 0.279 374 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 374 F CB 0.000 38.889 39.000 -0.185 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574