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 3iow_1_C DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDAA LAAAQTNAAA MATLEKLMKA FESLKSFQQQ QQQ 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.578 176.600 -0.036 0.000 0.988 1 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 1 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 2 I N -0.630 119.914 120.570 -0.042 0.000 2.916 2 I HA 0.372 4.544 4.170 0.003 0.000 0.267 2 I C 1.803 177.884 176.117 -0.060 0.000 1.263 2 I CA 3.221 64.486 61.300 -0.059 0.000 1.471 2 I CB -1.062 36.906 38.000 -0.053 0.000 1.089 2 I HN 1.866 nan 8.210 nan 0.000 0.468 3 E N -1.682 118.491 120.200 -0.045 0.000 3.663 3 E HA 0.105 4.457 4.350 0.003 0.000 0.203 3 E C 1.741 178.324 176.600 -0.028 0.000 1.082 3 E CA 1.877 58.252 56.400 -0.041 0.000 2.264 3 E CB -2.128 27.537 29.700 -0.058 0.000 1.721 3 E HN 2.771 nan 8.360 nan 0.000 0.446 4 E N 0.655 120.837 120.200 -0.029 0.000 3.439 4 E HA 0.436 4.788 4.350 0.003 0.000 0.149 4 E C 1.280 177.874 176.600 -0.009 0.000 1.846 4 E CA 1.360 57.748 56.400 -0.019 0.000 0.770 4 E CB -2.659 27.029 29.700 -0.019 0.000 1.082 4 E HN 2.736 nan 8.360 nan 0.000 0.357 5 G N -0.195 108.603 108.800 -0.003 0.000 2.176 5 G HA2 -0.077 3.886 3.960 0.003 0.000 0.232 5 G HA3 -0.077 3.886 3.960 0.003 0.000 0.232 5 G C 0.380 175.289 174.900 0.016 0.000 0.986 5 G CA 0.814 45.919 45.100 0.009 0.000 0.643 5 G HN 1.309 nan 8.290 nan 0.000 0.522 6 K N -0.771 119.630 120.400 0.001 0.000 2.480 6 K HA 0.839 5.161 4.320 0.003 0.000 0.258 6 K C -0.462 176.114 176.600 -0.040 0.000 0.990 6 K CA -0.631 55.654 56.287 -0.004 0.000 0.857 6 K CB 1.937 34.433 32.500 -0.006 0.000 1.384 6 K HN 0.093 nan 8.250 nan 0.000 0.446 7 L N 1.580 122.757 121.223 -0.078 0.000 2.313 7 L HA 0.598 4.940 4.340 0.003 0.000 0.283 7 L C -0.967 175.830 176.870 -0.122 0.000 1.013 7 L CA -1.187 53.562 54.840 -0.152 0.000 0.816 7 L CB 1.834 43.701 42.059 -0.319 0.000 1.236 7 L HN 0.325 nan 8.230 nan 0.000 0.419 8 V N 5.910 125.768 119.914 -0.093 0.000 2.409 8 V HA 0.565 4.687 4.120 0.003 0.000 0.291 8 V C -0.353 175.732 176.094 -0.015 0.000 1.020 8 V CA -0.213 62.070 62.300 -0.028 0.000 0.848 8 V CB 1.544 33.368 31.823 0.003 0.000 0.990 8 V HN 0.583 nan 8.190 nan 0.000 0.430 9 I N 6.608 127.236 120.570 0.096 0.000 2.493 9 I HA 0.516 4.688 4.170 0.003 0.000 0.298 9 I C -0.984 175.422 176.117 0.482 0.000 0.998 9 I CA -0.460 60.959 61.300 0.198 0.000 1.137 9 I CB 1.909 40.029 38.000 0.200 0.000 1.310 9 I HN 0.551 nan 8.210 nan 0.000 0.445 10 W N 6.753 128.142 121.300 0.150 0.000 2.573 10 W HA 0.751 5.413 4.660 0.003 0.000 0.326 10 W C -0.486 176.219 176.519 0.309 0.000 1.049 10 W CA -0.977 56.465 57.345 0.163 0.000 1.220 10 W CB 1.397 30.908 29.460 0.084 0.000 1.373 10 W HN 0.190 nan 8.180 nan 0.000 0.507 11 I N 3.076 123.898 120.570 0.419 0.000 2.842 11 I HA 0.232 4.404 4.170 0.003 0.000 0.297 11 I C -0.607 175.651 176.117 0.235 0.000 1.380 11 I CA -0.775 60.747 61.300 0.370 0.000 1.018 11 I CB 1.661 39.787 38.000 0.209 0.000 1.311 11 I HN 0.241 nan 8.210 nan 0.000 0.439 12 N N 3.627 122.481 118.700 0.255 0.000 2.492 12 N HA 0.175 4.917 4.740 0.003 0.000 0.260 12 N C 1.089 176.618 175.510 0.032 0.000 1.215 12 N CA 1.199 54.362 53.050 0.188 0.000 0.923 12 N CB 1.670 40.256 38.487 0.166 0.000 1.092 12 N HN 0.783 nan 8.380 nan 0.000 0.448 13 G N 2.040 110.824 108.800 -0.026 0.000 2.475 13 G HA2 -0.308 3.654 3.960 0.003 0.000 0.220 13 G HA3 -0.308 3.654 3.960 0.003 0.000 0.220 13 G C 0.867 175.729 174.900 -0.062 0.000 1.125 13 G CA 1.238 46.201 45.100 -0.228 0.000 0.755 13 G HN 0.842 nan 8.290 nan 0.000 0.565 14 D N 0.043 120.434 120.400 -0.016 0.000 2.378 14 D HA -0.002 4.640 4.640 0.003 0.000 0.227 14 D C 0.846 177.148 176.300 0.003 0.000 1.012 14 D CA 0.474 54.472 54.000 -0.005 0.000 0.905 14 D CB 0.057 40.838 40.800 -0.031 0.000 0.895 14 D HN 0.141 nan 8.370 nan 0.000 0.532 15 K N -0.073 120.341 120.400 0.024 0.000 2.210 15 K HA 0.477 4.799 4.320 0.003 0.000 0.236 15 K C 0.815 177.436 176.600 0.035 0.000 1.016 15 K CA -0.739 55.551 56.287 0.005 0.000 0.913 15 K CB 0.880 33.360 32.500 -0.034 0.000 1.141 15 K HN -0.008 nan 8.250 nan 0.000 0.462 16 G N 1.754 110.534 108.800 -0.033 0.000 3.090 16 G HA2 0.018 3.980 3.960 0.003 0.000 0.259 16 G HA3 0.018 3.980 3.960 0.003 0.000 0.259 16 G C 0.762 175.616 174.900 -0.077 0.000 0.797 16 G CA -0.035 45.016 45.100 -0.082 0.000 2.032 16 G HN 0.643 nan 8.290 nan 0.000 0.614 17 Y N -0.647 119.599 120.300 -0.090 0.000 2.373 17 Y HA -0.003 4.549 4.550 0.003 0.000 0.293 17 Y C 1.989 177.884 175.900 -0.008 0.000 1.129 17 Y CA 1.004 59.072 58.100 -0.053 0.000 1.226 17 Y CB -0.296 38.135 38.460 -0.049 0.000 1.000 17 Y HN 0.334 nan 8.280 nan 0.000 0.549 18 N N 0.677 119.039 118.700 -0.563 0.000 2.270 18 N HA -0.008 4.734 4.740 0.003 0.000 0.181 18 N C 2.089 177.519 175.510 -0.133 0.000 1.016 18 N CA 0.970 53.819 53.050 -0.336 0.000 0.870 18 N CB -0.371 37.856 38.487 -0.433 0.000 0.979 18 N HN 0.549 nan 8.380 nan 0.000 0.431 19 G N 0.797 109.521 108.800 -0.126 0.000 2.421 19 G HA2 -0.164 3.798 3.960 0.003 0.000 0.217 19 G HA3 -0.164 3.798 3.960 0.003 0.000 0.217 19 G C 1.423 176.322 174.900 -0.001 0.000 1.143 19 G CA 0.243 45.311 45.100 -0.053 0.000 0.784 19 G HN 0.148 nan 8.290 nan 0.000 0.541 20 L N 1.220 122.451 121.223 0.013 0.000 2.109 20 L HA 0.269 4.611 4.340 0.003 0.000 0.207 20 L C 2.956 179.923 176.870 0.162 0.000 1.086 20 L CA 1.898 56.792 54.840 0.091 0.000 0.760 20 L CB -0.481 41.620 42.059 0.069 0.000 0.910 20 L HN 0.196 nan 8.230 nan 0.000 0.437 21 A N -1.155 121.739 122.820 0.123 0.000 2.015 21 A HA -0.122 4.201 4.320 0.003 0.000 0.219 21 A C 2.103 179.757 177.584 0.118 0.000 1.163 21 A CA 1.276 53.389 52.037 0.127 0.000 0.646 21 A CB -0.445 18.624 19.000 0.116 0.000 0.806 21 A HN 0.476 nan 8.150 nan 0.000 0.448 22 E N -0.146 120.108 120.200 0.091 0.000 2.150 22 E HA -0.081 4.271 4.350 0.003 0.000 0.193 22 E C 2.071 178.749 176.600 0.129 0.000 0.985 22 E CA 1.152 57.603 56.400 0.085 0.000 0.814 22 E CB -0.315 29.412 29.700 0.045 0.000 0.752 22 E HN 0.417 nan 8.360 nan 0.000 0.466 23 V N 0.281 120.294 119.914 0.166 0.000 2.719 23 V HA -0.072 4.050 4.120 0.003 0.000 0.252 23 V C 2.247 178.578 176.094 0.394 0.000 1.065 23 V CA 1.636 64.075 62.300 0.233 0.000 1.086 23 V CB -0.565 31.353 31.823 0.158 0.000 0.700 23 V HN 0.272 nan 8.190 nan 0.000 0.467 24 G N -0.245 108.774 108.800 0.365 0.000 2.572 24 G HA2 -0.203 3.759 3.960 0.003 0.000 0.216 24 G HA3 -0.203 3.759 3.960 0.003 0.000 0.216 24 G C 1.566 176.591 174.900 0.209 0.000 1.133 24 G CA 0.684 45.952 45.100 0.280 0.000 0.791 24 G HN 0.447 nan 8.290 nan 0.000 0.538 25 K N 0.812 121.318 120.400 0.177 0.000 2.211 25 K HA 0.143 4.465 4.320 0.003 0.000 0.201 25 K C 2.210 178.897 176.600 0.145 0.000 1.052 25 K CA 0.816 57.182 56.287 0.132 0.000 0.973 25 K CB -0.071 32.488 32.500 0.098 0.000 0.766 25 K HN 0.138 nan 8.250 nan 0.000 0.466 26 K N -0.214 120.300 120.400 0.190 0.000 2.026 26 K HA -0.103 4.219 4.320 0.003 0.000 0.208 26 K C 1.882 178.622 176.600 0.233 0.000 1.048 26 K CA 1.574 57.993 56.287 0.219 0.000 0.929 26 K CB -0.633 32.030 32.500 0.272 0.000 0.713 26 K HN 0.161 nan 8.250 nan 0.000 0.439 27 F N 1.643 121.605 119.950 0.020 0.000 2.134 27 F HA -0.100 4.429 4.527 0.004 0.000 0.299 27 F C 2.107 177.844 175.800 -0.106 0.000 1.097 27 F CA 2.000 59.836 58.000 -0.274 0.000 1.264 27 F CB -0.286 38.568 39.000 -0.243 0.000 1.001 27 F HN 0.270 nan 8.300 nan 0.000 0.479 28 E N 0.027 120.272 120.200 0.075 0.000 2.267 28 E HA -0.260 4.092 4.350 0.003 0.000 0.197 28 E C 2.051 178.616 176.600 -0.058 0.000 0.998 28 E CA 1.168 57.566 56.400 -0.003 0.000 0.830 28 E CB -0.074 29.666 29.700 0.066 0.000 0.751 28 E HN 0.403 nan 8.360 nan 0.000 0.491 29 K N -0.189 120.196 120.400 -0.024 0.000 2.186 29 K HA -0.063 4.259 4.320 0.003 0.000 0.202 29 K C 0.759 177.338 176.600 -0.034 0.000 1.052 29 K CA 1.322 57.605 56.287 -0.006 0.000 0.965 29 K CB 0.415 32.940 32.500 0.042 0.000 0.746 29 K HN 0.079 nan 8.250 nan 0.000 0.457 30 D N -1.266 119.092 120.400 -0.071 0.000 2.349 30 D HA 0.024 4.666 4.640 0.003 0.000 0.214 30 D C 0.690 176.889 176.300 -0.169 0.000 1.063 30 D CA 0.609 54.572 54.000 -0.061 0.000 0.847 30 D CB 0.981 41.822 40.800 0.069 0.000 0.933 30 D HN 0.100 nan 8.370 nan 0.000 0.513 31 T N -2.017 112.357 114.554 -0.300 0.000 3.115 31 T HA 0.328 4.680 4.350 0.003 0.000 0.256 31 T C 1.525 176.105 174.700 -0.200 0.000 0.970 31 T CA 0.297 62.185 62.100 -0.353 0.000 1.010 31 T CB 1.266 69.646 68.868 -0.815 0.000 1.151 31 T HN 0.123 nan 8.240 nan 0.000 0.479 32 G N 1.863 110.564 108.800 -0.165 0.000 2.132 32 G HA2 -0.171 3.791 3.960 0.003 0.000 0.234 32 G HA3 -0.171 3.791 3.960 0.003 0.000 0.234 32 G C -0.170 174.703 174.900 -0.047 0.000 0.989 32 G CA -0.350 44.704 45.100 -0.076 0.000 0.676 32 G HN 0.451 nan 8.290 nan 0.000 0.522 33 I N 1.659 122.196 120.570 -0.055 0.000 2.328 33 I HA 0.286 4.458 4.170 0.003 0.000 0.287 33 I C 0.809 176.997 176.117 0.118 0.000 1.012 33 I CA -1.370 59.965 61.300 0.059 0.000 1.195 33 I CB 1.085 39.189 38.000 0.173 0.000 1.350 33 I HN 0.324 nan 8.210 nan 0.000 0.464 34 K N 5.621 126.061 120.400 0.066 0.000 2.322 34 K HA 0.498 4.820 4.320 0.003 0.000 0.283 34 K C -0.715 175.903 176.600 0.030 0.000 1.042 34 K CA -0.539 55.781 56.287 0.055 0.000 0.958 34 K CB 1.021 33.541 32.500 0.033 0.000 0.984 34 K HN 0.238 nan 8.250 nan 0.000 0.473 35 V N 3.279 123.201 119.914 0.013 0.000 2.370 35 V HA 0.184 4.306 4.120 0.003 0.000 0.283 35 V C -0.333 175.746 176.094 -0.025 0.000 1.023 35 V CA -0.679 61.571 62.300 -0.084 0.000 0.857 35 V CB 1.460 33.161 31.823 -0.203 0.000 0.985 35 V HN 0.862 nan 8.190 nan 0.000 0.443 36 T N 4.649 119.193 114.554 -0.017 0.000 2.770 36 T HA 0.549 4.901 4.350 0.003 0.000 0.283 36 T C -0.266 174.484 174.700 0.084 0.000 0.988 36 T CA -0.385 61.742 62.100 0.044 0.000 0.957 36 T CB 1.504 70.404 68.868 0.053 0.000 0.930 36 T HN 0.333 nan 8.240 nan 0.000 0.443 37 V N 4.798 124.788 119.914 0.127 0.000 2.435 37 V HA 0.521 4.643 4.120 0.003 0.000 0.290 37 V C 0.045 176.246 176.094 0.178 0.000 1.030 37 V CA -0.758 61.656 62.300 0.190 0.000 0.881 37 V CB 1.258 33.218 31.823 0.228 0.000 0.983 37 V HN 0.940 nan 8.190 nan 0.000 0.445 38 E N 3.300 123.596 120.200 0.160 0.000 2.393 38 E HA 0.623 4.975 4.350 0.003 0.000 0.273 38 E C -1.385 175.115 176.600 -0.167 0.000 0.918 38 E CA -0.935 55.435 56.400 -0.050 0.000 0.773 38 E CB 2.203 31.837 29.700 -0.111 0.000 1.275 38 E HN 0.947 nan 8.360 nan 0.000 0.451 39 H N -1.378 117.469 119.070 -0.371 0.000 2.379 39 H HA 0.381 4.939 4.556 0.003 0.000 0.229 39 H C -2.643 172.455 175.328 -0.382 0.000 1.423 39 H CA -1.952 53.868 56.048 -0.380 0.000 1.375 39 H CB -0.055 29.439 29.762 -0.446 0.000 1.592 39 H HN 0.260 nan 8.280 nan 0.000 0.507 40 P HA 0.036 nan 4.420 nan 0.000 0.273 40 P C -0.078 177.033 177.300 -0.314 0.000 1.250 40 P CA -0.319 62.476 63.100 -0.509 0.000 0.793 40 P CB 1.224 32.490 31.700 -0.723 0.000 1.011 41 D N 1.486 121.753 120.400 -0.221 0.000 2.389 41 D HA -0.023 4.619 4.640 0.003 0.000 0.247 41 D C 0.218 176.446 176.300 -0.120 0.000 1.128 41 D CA 0.171 54.096 54.000 -0.125 0.000 0.884 41 D CB 0.284 41.028 40.800 -0.093 0.000 1.194 41 D HN 0.191 nan 8.370 nan 0.000 0.441 42 K N 2.978 123.336 120.400 -0.071 0.000 3.490 42 K HA -0.188 4.134 4.320 0.003 0.000 0.273 42 K C 1.255 177.783 176.600 -0.122 0.000 0.916 42 K CA 0.293 56.534 56.287 -0.076 0.000 0.718 42 K CB -1.947 30.520 32.500 -0.056 0.000 1.477 42 K HN 0.493 nan 8.250 nan 0.000 0.452 43 L N -0.524 120.602 121.223 -0.161 0.000 2.201 43 L HA -0.086 4.256 4.340 0.003 0.000 0.212 43 L C 2.182 179.011 176.870 -0.068 0.000 1.105 43 L CA 1.804 56.563 54.840 -0.135 0.000 0.775 43 L CB -0.414 41.553 42.059 -0.153 0.000 0.913 43 L HN 0.363 nan 8.230 nan 0.000 0.440 44 E N 0.687 120.654 120.200 -0.388 0.000 2.268 44 E HA -0.247 4.105 4.350 0.003 0.000 0.195 44 E C 1.514 178.060 176.600 -0.091 0.000 0.995 44 E CA 1.383 57.508 56.400 -0.458 0.000 0.836 44 E CB -0.095 28.875 29.700 -1.218 0.000 0.763 44 E HN 0.681 nan 8.360 nan 0.000 0.491 45 E N 0.916 121.072 120.200 -0.074 0.000 2.140 45 E HA 0.072 4.425 4.350 0.003 0.000 0.191 45 E C 1.848 178.468 176.600 0.033 0.000 0.973 45 E CA 0.813 57.209 56.400 -0.007 0.000 0.829 45 E CB 0.199 29.880 29.700 -0.031 0.000 0.781 45 E HN 0.205 nan 8.360 nan 0.000 0.466 46 K N -0.450 119.989 120.400 0.065 0.000 2.103 46 K HA -0.065 4.257 4.320 0.003 0.000 0.204 46 K C 1.897 178.602 176.600 0.175 0.000 1.052 46 K CA 0.768 57.130 56.287 0.124 0.000 0.945 46 K CB -0.185 32.410 32.500 0.158 0.000 0.722 46 K HN 0.087 nan 8.250 nan 0.000 0.443 47 F N 2.728 122.720 119.950 0.070 0.000 2.091 47 F HA -0.142 4.387 4.527 0.003 0.000 0.299 47 F C -1.182 174.462 175.800 -0.259 0.000 1.103 47 F CA 1.152 59.079 58.000 -0.122 0.000 1.228 47 F CB -0.856 37.987 39.000 -0.262 0.000 0.984 47 F HN -0.012 nan 8.300 nan 0.000 0.477 48 P HA -0.125 nan 4.420 nan 0.000 0.223 48 P C 1.276 178.436 177.300 -0.233 0.000 1.151 48 P CA 1.405 64.327 63.100 -0.296 0.000 0.787 48 P CB -0.034 31.645 31.700 -0.033 0.000 0.788 49 Q N -0.441 119.269 119.800 -0.150 0.000 2.020 49 Q HA -0.103 4.239 4.340 0.003 0.000 0.198 49 Q C 2.064 177.970 176.000 -0.156 0.000 0.974 49 Q CA 1.767 57.502 55.803 -0.114 0.000 0.829 49 Q CB -0.836 27.870 28.738 -0.053 0.000 0.894 49 Q HN 0.169 nan 8.270 nan 0.000 0.433 50 V N -2.552 117.251 119.914 -0.185 0.000 2.591 50 V HA 0.069 4.191 4.120 0.003 0.000 0.249 50 V C 1.981 177.881 176.094 -0.324 0.000 1.053 50 V CA 1.345 63.523 62.300 -0.202 0.000 1.068 50 V CB -1.051 30.690 31.823 -0.138 0.000 0.689 50 V HN 0.270 nan 8.190 nan 0.000 0.462 51 A N 0.696 123.194 122.820 -0.537 0.000 2.014 51 A HA 0.300 4.622 4.320 0.003 0.000 0.218 51 A C 2.313 179.663 177.584 -0.390 0.000 1.163 51 A CA 1.542 53.207 52.037 -0.621 0.000 0.652 51 A CB -0.712 17.583 19.000 -1.176 0.000 0.808 51 A HN 0.878 nan 8.150 nan 0.000 0.449 52 A N -0.439 122.196 122.820 -0.308 0.000 2.167 52 A HA 0.080 4.402 4.320 0.003 0.000 0.214 52 A C 2.047 179.545 177.584 -0.144 0.000 1.151 52 A CA 1.853 53.774 52.037 -0.194 0.000 0.735 52 A CB -0.717 18.195 19.000 -0.147 0.000 0.802 52 A HN 0.718 nan 8.150 nan 0.000 0.467 53 T N -5.596 108.866 114.554 -0.153 0.000 3.054 53 T HA 0.425 4.778 4.350 0.003 0.000 0.255 53 T C 1.144 175.773 174.700 -0.118 0.000 1.035 53 T CA 1.057 63.090 62.100 -0.113 0.000 0.941 53 T CB 0.174 68.986 68.868 -0.093 0.000 1.026 53 T HN 1.614 nan 8.240 nan 0.000 0.533 54 G N 0.908 109.614 108.800 -0.156 0.000 2.142 54 G HA2 -0.143 3.819 3.960 0.003 0.000 0.225 54 G HA3 -0.143 3.819 3.960 0.003 0.000 0.225 54 G C -0.405 174.403 174.900 -0.154 0.000 1.015 54 G CA 0.083 45.094 45.100 -0.149 0.000 0.716 54 G HN 0.571 nan 8.290 nan 0.000 0.508 55 D N -0.525 119.762 120.400 -0.188 0.000 2.624 55 D HA 0.701 5.343 4.640 0.003 0.000 0.257 55 D C 1.104 177.247 176.300 -0.262 0.000 1.167 55 D CA 0.870 54.763 54.000 -0.179 0.000 1.086 55 D CB 0.971 41.693 40.800 -0.130 0.000 1.210 55 D HN 1.350 nan 8.370 nan 0.000 0.631 56 G N 0.428 109.068 108.800 -0.267 0.000 2.681 56 G HA2 -0.124 3.838 3.960 0.003 0.000 0.220 56 G HA3 -0.124 3.838 3.960 0.003 0.000 0.220 56 G C -2.626 171.970 174.900 -0.508 0.000 1.353 56 G CA -0.624 44.190 45.100 -0.477 0.000 0.872 56 G HN 0.431 nan 8.290 nan 0.000 0.557 57 P HA 0.294 nan 4.420 nan 0.000 0.274 57 P C 0.140 177.263 177.300 -0.295 0.000 1.246 57 P CA -0.102 62.631 63.100 -0.612 0.000 0.795 57 P CB 0.782 31.924 31.700 -0.931 0.000 1.006 58 D N -0.051 120.227 120.400 -0.204 0.000 2.123 58 D HA -0.023 4.619 4.640 0.003 0.000 0.200 58 D C 0.959 177.183 176.300 -0.126 0.000 0.976 58 D CA 1.542 55.459 54.000 -0.139 0.000 0.831 58 D CB 0.250 40.976 40.800 -0.123 0.000 0.974 58 D HN 0.403 nan 8.370 nan 0.000 0.469 59 I N -1.741 118.744 120.570 -0.141 0.000 2.828 59 I HA 0.535 4.707 4.170 0.003 0.000 0.302 59 I C -1.523 174.491 176.117 -0.171 0.000 1.101 59 I CA -1.005 60.204 61.300 -0.151 0.000 1.031 59 I CB 2.832 40.759 38.000 -0.122 0.000 1.231 59 I HN -0.259 nan 8.210 nan 0.000 0.427 60 I N 5.228 125.641 120.570 -0.263 0.000 2.569 60 I HA 0.571 4.743 4.170 0.003 0.000 0.290 60 I C -1.827 174.279 176.117 -0.018 0.000 1.088 60 I CA -0.217 60.973 61.300 -0.183 0.000 1.047 60 I CB 1.651 39.233 38.000 -0.696 0.000 1.237 60 I HN 0.554 nan 8.210 nan 0.000 0.421 61 F N 7.440 127.584 119.950 0.324 0.000 2.427 61 F HA 0.605 5.134 4.527 0.003 0.000 0.346 61 F C -0.501 175.602 175.800 0.504 0.000 1.120 61 F CA -0.016 58.207 58.000 0.371 0.000 1.033 61 F CB 1.282 40.437 39.000 0.259 0.000 1.126 61 F HN 0.398 nan 8.300 nan 0.000 0.462 62 W N 1.753 123.188 121.300 0.225 0.000 3.064 62 W HA 0.531 5.193 4.660 0.003 0.000 0.328 62 W C -1.334 175.021 176.519 -0.273 0.000 1.210 62 W CA -1.361 55.996 57.345 0.019 0.000 1.178 62 W CB 1.331 30.869 29.460 0.131 0.000 1.416 62 W HN 0.615 nan 8.180 nan 0.000 0.568 63 A N 1.612 124.146 122.820 -0.476 0.000 2.561 63 A HA -0.008 4.314 4.320 0.003 0.000 0.234 63 A C 1.038 178.436 177.584 -0.310 0.000 1.055 63 A CA 1.308 53.164 52.037 -0.302 0.000 0.756 63 A CB -0.205 18.603 19.000 -0.320 0.000 0.986 63 A HN 0.842 nan 8.150 nan 0.000 0.505 64 H N 0.876 119.742 119.070 -0.340 0.000 2.489 64 H HA -0.165 4.393 4.556 0.003 0.000 0.295 64 H C 1.243 176.492 175.328 -0.132 0.000 1.082 64 H CA 1.443 57.295 56.048 -0.327 0.000 1.295 64 H CB -0.002 29.692 29.762 -0.114 0.000 1.380 64 H HN 0.751 nan 8.280 nan 0.000 0.548 65 D N 0.535 120.519 120.400 -0.693 0.000 2.224 65 D HA -0.162 4.480 4.640 0.003 0.000 0.205 65 D C 1.956 178.135 176.300 -0.203 0.000 0.965 65 D CA 0.451 54.169 54.000 -0.470 0.000 0.852 65 D CB -0.215 40.332 40.800 -0.422 0.000 0.947 65 D HN 0.247 nan 8.370 nan 0.000 0.494 66 R N -0.333 120.079 120.500 -0.147 0.000 2.193 66 R HA 0.025 4.367 4.340 0.003 0.000 0.213 66 R C 1.787 177.841 176.300 -0.410 0.000 1.055 66 R CA 0.096 56.050 56.100 -0.242 0.000 0.995 66 R CB -0.677 29.524 30.300 -0.165 0.000 0.893 66 R HN 0.191 nan 8.270 nan 0.000 0.459 67 F N -0.200 119.542 119.950 -0.347 0.000 2.293 67 F HA 0.047 4.576 4.527 0.003 0.000 0.300 67 F C 2.309 177.981 175.800 -0.214 0.000 1.086 67 F CA 0.800 58.679 58.000 -0.201 0.000 1.375 67 F CB -1.185 37.847 39.000 0.053 0.000 1.045 67 F HN 0.100 nan 8.300 nan 0.000 0.516 68 G N -0.023 108.766 108.800 -0.017 0.000 2.446 68 G HA2 -0.218 3.744 3.960 0.003 0.000 0.217 68 G HA3 -0.218 3.744 3.960 0.003 0.000 0.217 68 G C 2.092 176.767 174.900 -0.374 0.000 1.168 68 G CA 0.919 45.916 45.100 -0.171 0.000 0.771 68 G HN 0.481 nan 8.290 nan 0.000 0.551 69 G N -0.385 108.284 108.800 -0.219 0.000 2.408 69 G HA2 -0.127 3.835 3.960 0.003 0.000 0.217 69 G HA3 -0.127 3.835 3.960 0.003 0.000 0.217 69 G C 1.614 176.484 174.900 -0.051 0.000 1.150 69 G CA 1.009 46.022 45.100 -0.145 0.000 0.776 69 G HN 0.377 nan 8.290 nan 0.000 0.542 70 Y N 1.230 121.484 120.300 -0.077 0.000 2.109 70 Y HA 0.071 4.623 4.550 0.004 0.000 0.285 70 Y C 3.155 178.959 175.900 -0.160 0.000 1.131 70 Y CA 0.175 58.234 58.100 -0.069 0.000 1.121 70 Y CB -1.276 37.180 38.460 -0.007 0.000 0.987 70 Y HN 0.242 nan 8.280 nan 0.000 0.495 71 A N -0.197 122.562 122.820 -0.101 0.000 2.024 71 A HA -0.254 4.068 4.320 0.003 0.000 0.220 71 A C 2.262 179.686 177.584 -0.268 0.000 1.164 71 A CA 1.739 53.642 52.037 -0.223 0.000 0.643 71 A CB -0.798 18.004 19.000 -0.330 0.000 0.806 71 A HN 0.590 nan 8.150 nan 0.000 0.451 72 Q N -0.393 119.184 119.800 -0.371 0.000 2.123 72 Q HA -0.086 4.256 4.340 0.003 0.000 0.199 72 Q C 1.535 177.529 176.000 -0.009 0.000 0.966 72 Q CA 1.533 57.268 55.803 -0.114 0.000 0.845 72 Q CB -0.031 28.672 28.738 -0.058 0.000 0.907 72 Q HN 0.590 nan 8.270 nan 0.000 0.439 73 S N -0.833 114.854 115.700 -0.021 0.000 2.593 73 S HA 0.157 4.630 4.470 0.003 0.000 0.217 73 S C 0.787 175.371 174.600 -0.026 0.000 0.966 73 S CA 0.536 58.731 58.200 -0.007 0.000 0.914 73 S CB 0.607 63.805 63.200 -0.003 0.000 0.776 73 S HN 0.663 nan 8.310 nan 0.000 0.523 74 G N 1.547 110.331 108.800 -0.028 0.000 2.198 74 G HA2 -0.230 3.732 3.960 0.003 0.000 0.257 74 G HA3 -0.230 3.732 3.960 0.003 0.000 0.257 74 G C 0.395 175.259 174.900 -0.061 0.000 1.042 74 G CA 0.257 45.339 45.100 -0.029 0.000 0.791 74 G HN 0.527 nan 8.290 nan 0.000 0.502 75 L N -1.223 119.956 121.223 -0.074 0.000 2.585 75 L HA 0.418 4.760 4.340 0.003 0.000 0.226 75 L C 1.208 178.032 176.870 -0.077 0.000 1.113 75 L CA 0.208 54.965 54.840 -0.138 0.000 0.876 75 L CB 0.122 42.027 42.059 -0.256 0.000 1.072 75 L HN 0.226 nan 8.230 nan 0.000 0.468 76 L N 0.242 121.437 121.223 -0.047 0.000 2.329 76 L HA 0.632 4.974 4.340 0.003 0.000 0.279 76 L C 0.152 177.001 176.870 -0.036 0.000 1.014 76 L CA -0.598 54.210 54.840 -0.055 0.000 0.814 76 L CB 1.890 43.889 42.059 -0.100 0.000 1.257 76 L HN -0.082 nan 8.230 nan 0.000 0.424 77 A N 2.368 125.168 122.820 -0.033 0.000 2.354 77 A HA 0.271 4.593 4.320 0.003 0.000 0.269 77 A C -0.027 177.554 177.584 -0.005 0.000 1.109 77 A CA -0.353 51.674 52.037 -0.016 0.000 0.800 77 A CB 0.508 19.500 19.000 -0.014 0.000 1.045 77 A HN 0.787 nan 8.150 nan 0.000 0.489 78 E N 1.109 121.313 120.200 0.005 0.000 2.414 78 E HA 0.297 4.649 4.350 0.003 0.000 0.263 78 E C -0.346 176.250 176.600 -0.007 0.000 1.000 78 E CA -0.123 56.282 56.400 0.008 0.000 0.914 78 E CB 0.257 29.966 29.700 0.015 0.000 0.948 78 E HN 0.557 nan 8.360 nan 0.000 0.444 79 I N 0.870 121.419 120.570 -0.035 0.000 2.525 79 I HA 0.471 4.643 4.170 0.003 0.000 0.301 79 I C -0.462 175.619 176.117 -0.060 0.000 0.992 79 I CA -0.707 60.550 61.300 -0.070 0.000 1.162 79 I CB 2.137 39.974 38.000 -0.272 0.000 1.332 79 I HN 0.347 nan 8.210 nan 0.000 0.458 80 T N 2.085 116.625 114.554 -0.022 0.000 3.226 80 T HA 0.480 4.832 4.350 0.003 0.000 0.378 80 T C -2.496 172.206 174.700 0.003 0.000 1.380 80 T CA -1.309 60.776 62.100 -0.024 0.000 1.396 80 T CB 0.224 69.085 68.868 -0.011 0.000 1.044 80 T HN 0.545 nan 8.240 nan 0.000 0.586 81 P HA 0.283 nan 4.420 nan 0.000 0.279 81 P C -0.270 177.055 177.300 0.041 0.000 1.239 81 P CA -0.223 62.924 63.100 0.078 0.000 0.789 81 P CB 1.049 32.950 31.700 0.334 0.000 0.933 82 D N 2.432 122.878 120.400 0.076 0.000 2.398 82 D HA 0.016 4.658 4.640 0.003 0.000 0.247 82 D C 1.023 177.356 176.300 0.055 0.000 1.227 82 D CA -0.370 53.658 54.000 0.048 0.000 0.980 82 D CB 0.973 41.804 40.800 0.052 0.000 1.106 82 D HN 0.114 nan 8.370 nan 0.000 0.493 83 K N 0.141 120.549 120.400 0.013 0.000 2.127 83 K HA -0.183 4.139 4.320 0.003 0.000 0.208 83 K C 1.834 178.456 176.600 0.036 0.000 1.047 83 K CA 1.596 57.882 56.287 -0.002 0.000 0.927 83 K CB -0.649 31.848 32.500 -0.006 0.000 0.716 83 K HN 0.621 nan 8.250 nan 0.000 0.450 84 A N 0.061 122.925 122.820 0.075 0.000 1.898 84 A HA -0.149 4.173 4.320 0.003 0.000 0.216 84 A C 2.035 179.704 177.584 0.143 0.000 1.181 84 A CA 1.107 53.199 52.037 0.092 0.000 0.620 84 A CB -0.589 18.466 19.000 0.092 0.000 0.819 84 A HN 0.348 nan 8.150 nan 0.000 0.442 85 F N 0.552 120.541 119.950 0.065 0.000 2.206 85 F HA -0.092 4.437 4.527 0.003 0.000 0.298 85 F C 2.391 178.322 175.800 0.218 0.000 1.090 85 F CA 1.806 59.886 58.000 0.133 0.000 1.323 85 F CB -0.230 38.868 39.000 0.164 0.000 1.028 85 F HN 0.280 nan 8.300 nan 0.000 0.492 86 Q N -0.274 119.629 119.800 0.171 0.000 2.167 86 Q HA -0.188 4.155 4.340 0.003 0.000 0.202 86 Q C 1.064 177.179 176.000 0.192 0.000 0.970 86 Q CA 1.561 57.428 55.803 0.107 0.000 0.855 86 Q CB -0.186 28.345 28.738 -0.345 0.000 0.911 86 Q HN 0.353 nan 8.270 nan 0.000 0.438 87 D N -0.149 120.286 120.400 0.059 0.000 2.349 87 D HA -0.039 4.603 4.640 0.003 0.000 0.224 87 D C 1.146 177.429 176.300 -0.028 0.000 1.029 87 D CA 0.462 54.482 54.000 0.033 0.000 0.879 87 D CB 0.219 41.027 40.800 0.013 0.000 0.906 87 D HN 0.064 nan 8.370 nan 0.000 0.528 88 K N -0.176 120.176 120.400 -0.080 0.000 2.228 88 K HA 0.089 4.411 4.320 0.003 0.000 0.202 88 K C 0.879 177.370 176.600 -0.181 0.000 1.051 88 K CA 0.421 56.614 56.287 -0.157 0.000 0.960 88 K CB 0.618 32.955 32.500 -0.272 0.000 0.743 88 K HN 0.223 nan 8.250 nan 0.000 0.458 89 L N 0.012 121.160 121.223 -0.124 0.000 2.331 89 L HA 0.324 4.666 4.340 0.003 0.000 0.268 89 L C -0.010 176.780 176.870 -0.133 0.000 1.015 89 L CA -1.306 53.437 54.840 -0.162 0.000 0.807 89 L CB 0.197 42.096 42.059 -0.266 0.000 1.293 89 L HN -0.102 nan 8.230 nan 0.000 0.451 90 Y N 0.891 121.119 120.300 -0.120 0.000 2.544 90 Y HA 0.045 4.597 4.550 0.003 0.000 0.330 90 Y C -1.413 174.460 175.900 -0.045 0.000 1.136 90 Y CA -0.976 57.095 58.100 -0.048 0.000 1.417 90 Y CB 0.145 38.560 38.460 -0.075 0.000 1.229 90 Y HN 0.409 nan 8.280 nan 0.000 0.532 91 P HA -0.264 nan 4.420 nan 0.000 0.216 91 P C 1.419 178.905 177.300 0.309 0.000 1.153 91 P CA 1.743 65.050 63.100 0.345 0.000 0.858 91 P CB -0.131 31.744 31.700 0.293 0.000 0.789 92 F N -0.349 119.714 119.950 0.188 0.000 2.293 92 F HA -0.096 4.433 4.527 0.003 0.000 0.300 92 F C 1.844 177.679 175.800 0.058 0.000 1.086 92 F CA 1.453 59.522 58.000 0.115 0.000 1.375 92 F CB -2.169 36.871 39.000 0.067 0.000 1.045 92 F HN -0.111 nan 8.300 nan 0.000 0.516 93 T N -3.573 110.517 114.554 -0.773 0.000 2.995 93 T HA -0.182 4.170 4.350 0.003 0.000 0.269 93 T C 1.441 175.924 174.700 -0.361 0.000 1.091 93 T CA 0.990 62.679 62.100 -0.685 0.000 1.128 93 T CB -1.126 67.271 68.868 -0.785 0.000 0.891 93 T HN 0.604 nan 8.240 nan 0.000 0.492 94 W N 1.650 122.896 121.300 -0.091 0.000 2.467 94 W HA 0.142 4.804 4.660 0.003 0.000 0.275 94 W C 1.650 178.195 176.519 0.042 0.000 1.239 94 W CA -0.074 57.272 57.345 0.002 0.000 1.266 94 W CB 0.060 29.539 29.460 0.032 0.000 1.112 94 W HN 0.205 nan 8.180 nan 0.000 0.576 95 D N -0.175 120.371 120.400 0.243 0.000 2.312 95 D HA -0.059 4.583 4.640 0.003 0.000 0.211 95 D C 2.030 178.379 176.300 0.081 0.000 0.964 95 D CA 1.130 55.242 54.000 0.188 0.000 0.877 95 D CB -0.327 40.554 40.800 0.136 0.000 0.924 95 D HN 0.134 nan 8.370 nan 0.000 0.515 96 A N 0.222 123.059 122.820 0.029 0.000 2.132 96 A HA 0.030 4.353 4.320 0.003 0.000 0.213 96 A C 1.730 179.429 177.584 0.192 0.000 1.154 96 A CA 0.499 52.527 52.037 -0.016 0.000 0.753 96 A CB 0.111 18.827 19.000 -0.474 0.000 0.826 96 A HN 0.183 nan 8.150 nan 0.000 0.469 97 V N -3.067 116.970 119.914 0.205 0.000 3.043 97 V HA 0.448 4.570 4.120 0.003 0.000 0.357 97 V C 0.259 176.546 176.094 0.322 0.000 1.372 97 V CA -0.426 62.046 62.300 0.287 0.000 1.214 97 V CB -0.788 31.184 31.823 0.247 0.000 1.224 97 V HN 0.334 nan 8.190 nan 0.000 0.507 98 R N 0.836 121.532 120.500 0.326 0.000 2.288 98 R HA 0.462 4.804 4.340 0.003 0.000 0.326 98 R C -1.685 174.825 176.300 0.350 0.000 0.959 98 R CA -0.754 55.528 56.100 0.304 0.000 0.834 98 R CB 1.216 31.682 30.300 0.277 0.000 1.157 98 R HN 0.502 nan 8.270 nan 0.000 0.470 99 Y N 5.537 125.949 120.300 0.188 0.000 2.478 99 Y HA 0.206 4.758 4.550 0.004 0.000 0.329 99 Y C -0.657 175.316 175.900 0.122 0.000 0.967 99 Y CA -0.797 57.406 58.100 0.170 0.000 1.255 99 Y CB 0.666 39.218 38.460 0.154 0.000 1.103 99 Y HN 0.724 nan 8.280 nan 0.000 0.497 100 N N 4.426 122.984 118.700 -0.237 0.000 2.641 100 N HA -0.204 4.538 4.740 0.003 0.000 0.267 100 N C 0.973 176.458 175.510 -0.043 0.000 1.087 100 N CA 1.518 54.459 53.050 -0.183 0.000 0.731 100 N CB -1.073 37.255 38.487 -0.265 0.000 0.886 100 N HN 1.194 nan 8.380 nan 0.000 0.547 101 G N -1.041 107.749 108.800 -0.018 0.000 2.708 101 G HA2 -0.412 3.550 3.960 0.003 0.000 0.229 101 G HA3 -0.412 3.550 3.960 0.003 0.000 0.229 101 G C 0.217 175.141 174.900 0.041 0.000 1.236 101 G CA 0.929 46.029 45.100 -0.000 0.000 0.749 101 G HN 0.534 nan 8.290 nan 0.000 0.515 102 K N 0.814 121.257 120.400 0.071 0.000 2.322 102 K HA 0.611 4.933 4.320 0.003 0.000 0.283 102 K C 0.090 176.767 176.600 0.128 0.000 1.042 102 K CA -0.342 55.998 56.287 0.088 0.000 0.958 102 K CB 0.911 33.473 32.500 0.102 0.000 0.984 102 K HN 0.211 nan 8.250 nan 0.000 0.473 103 L N 4.679 125.957 121.223 0.091 0.000 2.319 103 L HA 0.160 4.502 4.340 0.003 0.000 0.280 103 L C 0.648 177.575 176.870 0.095 0.000 1.099 103 L CA 0.419 55.330 54.840 0.118 0.000 0.828 103 L CB 0.665 42.762 42.059 0.063 0.000 1.150 103 L HN 0.653 nan 8.230 nan 0.000 0.442 104 I N 0.282 120.937 120.570 0.141 0.000 4.327 104 I HA 0.669 4.842 4.170 0.003 0.000 0.331 104 I C 0.466 176.633 176.117 0.083 0.000 1.348 104 I CA -0.014 61.344 61.300 0.097 0.000 1.152 104 I CB -0.047 38.026 38.000 0.122 0.000 1.151 104 I HN 0.389 nan 8.210 nan 0.000 0.410 105 A N -0.267 122.636 122.820 0.139 0.000 2.587 105 A HA 0.772 5.094 4.320 0.003 0.000 0.293 105 A C -1.955 175.688 177.584 0.098 0.000 1.087 105 A CA -0.433 51.718 52.037 0.190 0.000 0.692 105 A CB 0.718 20.022 19.000 0.508 0.000 1.291 105 A HN 0.094 nan 8.150 nan 0.000 0.407 106 Y N 0.941 121.376 120.300 0.225 0.000 2.326 106 Y HA 0.458 5.010 4.550 0.004 0.000 0.337 106 Y C -2.199 173.710 175.900 0.015 0.000 1.023 106 Y CA -2.047 56.147 58.100 0.157 0.000 1.143 106 Y CB 1.210 39.795 38.460 0.208 0.000 1.183 106 Y HN 0.388 nan 8.280 nan 0.000 0.485 107 P HA 0.096 nan 4.420 nan 0.000 0.276 107 P C -0.054 177.221 177.300 -0.042 0.000 1.230 107 P CA 0.201 63.203 63.100 -0.162 0.000 0.776 107 P CB 1.113 32.527 31.700 -0.478 0.000 0.888 108 I N 1.017 121.603 120.570 0.027 0.000 3.518 108 I HA 0.346 4.518 4.170 0.003 0.000 0.260 108 I C 0.905 177.043 176.117 0.035 0.000 1.148 108 I CA 0.336 61.686 61.300 0.084 0.000 1.440 108 I CB -1.053 37.072 38.000 0.209 0.000 1.485 108 I HN 0.257 nan 8.210 nan 0.000 0.456 109 A N 0.966 123.797 122.820 0.017 0.000 2.515 109 A HA 0.751 5.073 4.320 0.003 0.000 0.296 109 A C -1.148 176.426 177.584 -0.017 0.000 1.094 109 A CA -0.372 51.670 52.037 0.009 0.000 0.718 109 A CB 2.117 21.130 19.000 0.022 0.000 1.307 109 A HN -0.095 nan 8.150 nan 0.000 0.408 110 V N 1.173 121.086 119.914 -0.000 0.000 2.487 110 V HA 0.515 4.638 4.120 0.003 0.000 0.298 110 V C -0.290 175.836 176.094 0.054 0.000 1.028 110 V CA -0.418 61.894 62.300 0.019 0.000 0.860 110 V CB 1.511 33.352 31.823 0.031 0.000 0.991 110 V HN 0.928 nan 8.190 nan 0.000 0.427 111 E N 2.427 122.680 120.200 0.089 0.000 2.210 111 E HA 0.819 5.171 4.350 0.003 0.000 0.266 111 E C -0.769 175.943 176.600 0.187 0.000 0.883 111 E CA -0.508 55.970 56.400 0.129 0.000 0.761 111 E CB 2.392 32.188 29.700 0.160 0.000 1.156 111 E HN 0.895 nan 8.360 nan 0.000 0.412 112 A N 3.222 126.139 122.820 0.162 0.000 2.606 112 A HA 0.514 4.836 4.320 0.003 0.000 0.293 112 A C -1.178 176.470 177.584 0.107 0.000 1.082 112 A CA -0.721 51.411 52.037 0.157 0.000 0.685 112 A CB 0.814 19.870 19.000 0.093 0.000 1.284 112 A HN 0.562 nan 8.150 nan 0.000 0.408 113 L N 1.156 122.434 121.223 0.092 0.000 2.467 113 L HA 0.470 4.812 4.340 0.003 0.000 0.270 113 L C 0.564 177.447 176.870 0.023 0.000 1.205 113 L CA 0.224 55.090 54.840 0.043 0.000 0.828 113 L CB 1.021 43.103 42.059 0.038 0.000 1.101 113 L HN 0.716 nan 8.230 nan 0.000 0.479 114 S N 1.310 117.023 115.700 0.022 0.000 2.618 114 S HA 0.480 4.952 4.470 0.003 0.000 0.277 114 S C -0.860 173.746 174.600 0.010 0.000 1.138 114 S CA -0.708 57.515 58.200 0.038 0.000 0.844 114 S CB 1.865 65.132 63.200 0.111 0.000 1.127 114 S HN 0.424 nan 8.310 nan 0.000 0.474 115 L N 2.633 123.855 121.223 -0.001 0.000 2.283 115 L HA 0.478 4.820 4.340 0.003 0.000 0.287 115 L C -1.329 175.577 176.870 0.061 0.000 1.073 115 L CA -0.267 54.557 54.840 -0.028 0.000 0.822 115 L CB -0.067 41.943 42.059 -0.081 0.000 1.186 115 L HN 0.578 nan 8.230 nan 0.000 0.436 116 I N 6.051 126.602 120.570 -0.033 0.000 2.315 116 I HA 0.245 4.417 4.170 0.003 0.000 0.291 116 I C -0.676 175.446 176.117 0.008 0.000 1.006 116 I CA -0.633 60.632 61.300 -0.059 0.000 1.265 116 I CB 0.856 38.679 38.000 -0.295 0.000 1.387 116 I HN 0.446 nan 8.210 nan 0.000 0.475 117 Y N 4.162 124.548 120.300 0.144 0.000 2.512 117 Y HA 0.515 5.067 4.550 0.004 0.000 0.348 117 Y C -0.575 175.553 175.900 0.381 0.000 0.990 117 Y CA -1.548 56.713 58.100 0.269 0.000 1.033 117 Y CB 0.832 39.350 38.460 0.096 0.000 1.259 117 Y HN 0.420 nan 8.280 nan 0.000 0.461 118 N N 2.902 121.836 118.700 0.390 0.000 2.401 118 N HA 0.108 4.850 4.740 0.003 0.000 0.255 118 N C 0.201 175.789 175.510 0.131 0.000 1.110 118 N CA 0.061 53.172 53.050 0.102 0.000 0.949 118 N CB 1.043 39.504 38.487 -0.044 0.000 1.110 118 N HN 0.865 nan 8.380 nan 0.000 0.490 119 K N 1.501 121.912 120.400 0.018 0.000 2.209 119 K HA -0.072 4.250 4.320 0.003 0.000 0.204 119 K C 0.449 177.081 176.600 0.055 0.000 1.048 119 K CA 1.087 57.417 56.287 0.073 0.000 0.940 119 K CB 0.326 32.809 32.500 -0.029 0.000 0.729 119 K HN 0.489 nan 8.250 nan 0.000 0.451 120 D N -0.003 120.403 120.400 0.011 0.000 2.363 120 D HA -0.001 4.641 4.640 0.003 0.000 0.220 120 D C 1.281 177.585 176.300 0.007 0.000 0.994 120 D CA 0.807 54.805 54.000 -0.003 0.000 0.890 120 D CB 0.374 41.157 40.800 -0.029 0.000 0.906 120 D HN 0.202 nan 8.370 nan 0.000 0.530 121 L N -0.953 120.287 121.223 0.029 0.000 2.685 121 L HA 0.208 4.550 4.340 0.003 0.000 0.235 121 L C -0.058 176.845 176.870 0.054 0.000 1.070 121 L CA 0.014 54.874 54.840 0.033 0.000 0.888 121 L CB 1.071 43.147 42.059 0.028 0.000 1.203 121 L HN -0.110 nan 8.230 nan 0.000 0.499 122 L N 1.262 122.542 121.223 0.096 0.000 2.415 122 L HA 0.445 4.787 4.340 0.003 0.000 0.268 122 L C -1.843 175.092 176.870 0.108 0.000 0.984 122 L CA -1.887 53.008 54.840 0.092 0.000 0.853 122 L CB 1.525 43.653 42.059 0.114 0.000 1.215 122 L HN -0.289 nan 8.230 nan 0.000 0.419 123 P HA -0.111 nan 4.420 nan 0.000 0.210 123 P C -0.377 176.933 177.300 0.017 0.000 1.189 123 P CA 1.096 64.220 63.100 0.040 0.000 0.920 123 P CB 0.244 31.948 31.700 0.007 0.000 0.782 124 N N 0.222 118.886 118.700 -0.060 0.000 2.400 124 N HA 0.269 5.011 4.740 0.003 0.000 0.288 124 N C -2.440 172.910 175.510 -0.266 0.000 1.024 124 N CA -1.484 51.473 53.050 -0.156 0.000 0.894 124 N CB 1.769 40.189 38.487 -0.113 0.000 1.173 124 N HN 0.100 nan 8.380 nan 0.000 0.487 125 P HA 0.195 nan 4.420 nan 0.000 0.274 125 P C -2.667 174.449 177.300 -0.307 0.000 1.231 125 P CA -1.033 61.751 63.100 -0.527 0.000 0.790 125 P CB -0.150 31.012 31.700 -0.897 0.000 0.951 126 P HA 0.121 nan 4.420 nan 0.000 0.271 126 P C 0.412 177.585 177.300 -0.211 0.000 1.216 126 P CA -0.051 62.934 63.100 -0.193 0.000 0.771 126 P CB 0.717 32.310 31.700 -0.179 0.000 0.864 127 K N 0.640 120.947 120.400 -0.156 0.000 2.400 127 K HA 0.111 4.433 4.320 0.003 0.000 0.194 127 K C 0.477 177.004 176.600 -0.121 0.000 1.033 127 K CA 0.685 56.890 56.287 -0.136 0.000 1.021 127 K CB 0.135 32.577 32.500 -0.097 0.000 0.808 127 K HN 0.415 nan 8.250 nan 0.000 0.505 128 T N -0.534 113.950 114.554 -0.115 0.000 2.881 128 T HA 0.194 4.546 4.350 0.003 0.000 0.290 128 T C 0.127 174.811 174.700 -0.027 0.000 1.000 128 T CA -0.671 61.404 62.100 -0.042 0.000 0.978 128 T CB 0.951 69.816 68.868 -0.005 0.000 0.997 128 T HN 0.131 nan 8.240 nan 0.000 0.443 129 W N 1.543 122.827 121.300 -0.026 0.000 2.358 129 W HA -0.060 4.603 4.660 0.004 0.000 0.303 129 W C 2.002 178.586 176.519 0.108 0.000 1.208 129 W CA 0.856 58.190 57.345 -0.018 0.000 1.274 129 W CB 0.056 29.391 29.460 -0.208 0.000 1.138 129 W HN 0.774 nan 8.180 nan 0.000 0.515 130 E N 0.011 120.388 120.200 0.294 0.000 2.267 130 E HA -0.240 4.112 4.350 0.003 0.000 0.197 130 E C 1.745 178.517 176.600 0.287 0.000 0.998 130 E CA 1.670 58.292 56.400 0.370 0.000 0.830 130 E CB -0.341 29.478 29.700 0.199 0.000 0.751 130 E HN 0.537 nan 8.360 nan 0.000 0.491 131 E N -0.003 120.297 120.200 0.167 0.000 2.474 131 E HA 0.023 4.375 4.350 0.003 0.000 0.195 131 E C 1.536 178.167 176.600 0.051 0.000 1.039 131 E CA 0.032 56.481 56.400 0.081 0.000 0.881 131 E CB 0.008 29.723 29.700 0.026 0.000 0.970 131 E HN 0.264 nan 8.360 nan 0.000 0.486 132 I N 1.538 122.166 120.570 0.097 0.000 2.439 132 I HA -0.077 4.095 4.170 0.003 0.000 0.251 132 I C -0.666 175.410 176.117 -0.068 0.000 1.139 132 I CA 0.331 61.656 61.300 0.041 0.000 1.438 132 I CB -0.762 37.300 38.000 0.104 0.000 1.085 132 I HN 0.106 nan 8.210 nan 0.000 0.427 133 P HA -0.146 nan 4.420 nan 0.000 0.217 133 P C 1.430 178.555 177.300 -0.292 0.000 1.150 133 P CA 1.535 64.306 63.100 -0.549 0.000 0.832 133 P CB 0.030 31.516 31.700 -0.358 0.000 0.787 134 A N -1.056 121.709 122.820 -0.091 0.000 1.968 134 A HA -0.091 4.231 4.320 0.003 0.000 0.217 134 A C 2.104 179.680 177.584 -0.014 0.000 1.169 134 A CA 1.044 53.068 52.037 -0.022 0.000 0.638 134 A CB -1.496 17.507 19.000 0.005 0.000 0.812 134 A HN 0.146 nan 8.150 nan 0.000 0.446 135 L N -0.307 120.901 121.223 -0.024 0.000 2.179 135 L HA -0.064 4.278 4.340 0.003 0.000 0.208 135 L C 1.922 178.796 176.870 0.007 0.000 1.096 135 L CA 2.058 56.893 54.840 -0.009 0.000 0.779 135 L CB -0.217 41.832 42.059 -0.016 0.000 0.922 135 L HN 0.469 nan 8.230 nan 0.000 0.443 136 D N -0.373 120.024 120.400 -0.005 0.000 2.097 136 D HA -0.251 4.391 4.640 0.003 0.000 0.197 136 D C 2.176 178.532 176.300 0.093 0.000 0.984 136 D CA 1.620 55.653 54.000 0.056 0.000 0.826 136 D CB 0.060 40.915 40.800 0.093 0.000 0.973 136 D HN 0.389 nan 8.370 nan 0.000 0.460 137 K N 0.617 121.078 120.400 0.102 0.000 2.147 137 K HA -0.076 4.246 4.320 0.003 0.000 0.205 137 K C 1.944 178.578 176.600 0.057 0.000 1.049 137 K CA 1.342 57.689 56.287 0.100 0.000 0.936 137 K CB -0.342 32.229 32.500 0.117 0.000 0.722 137 K HN 0.155 nan 8.250 nan 0.000 0.446 138 E N 0.276 120.501 120.200 0.041 0.000 2.204 138 E HA -0.075 4.277 4.350 0.003 0.000 0.194 138 E C 1.745 178.362 176.600 0.028 0.000 0.989 138 E CA 1.016 57.433 56.400 0.028 0.000 0.824 138 E CB -0.020 29.691 29.700 0.019 0.000 0.756 138 E HN 0.362 nan 8.360 nan 0.000 0.477 139 L N 0.172 121.417 121.223 0.036 0.000 2.354 139 L HA -0.011 4.331 4.340 0.003 0.000 0.212 139 L C 2.159 179.051 176.870 0.037 0.000 1.091 139 L CA 0.267 55.128 54.840 0.035 0.000 0.828 139 L CB 0.121 42.205 42.059 0.041 0.000 0.973 139 L HN -0.124 nan 8.230 nan 0.000 0.461 140 K N 0.437 120.865 120.400 0.047 0.000 2.211 140 K HA -0.026 4.296 4.320 0.003 0.000 0.203 140 K C 2.027 178.644 176.600 0.028 0.000 1.050 140 K CA 1.170 57.482 56.287 0.042 0.000 0.945 140 K CB -0.152 32.380 32.500 0.052 0.000 0.732 140 K HN 0.245 nan 8.250 nan 0.000 0.451 141 A N 1.254 124.090 122.820 0.027 0.000 2.067 141 A HA -0.134 4.189 4.320 0.003 0.000 0.219 141 A C 1.670 179.262 177.584 0.014 0.000 1.158 141 A CA 1.348 53.396 52.037 0.019 0.000 0.661 141 A CB -0.104 18.907 19.000 0.018 0.000 0.801 141 A HN 0.224 nan 8.150 nan 0.000 0.452 142 K N -1.652 118.757 120.400 0.015 0.000 2.358 142 K HA 0.311 4.633 4.320 0.003 0.000 0.197 142 K C 0.840 177.446 176.600 0.010 0.000 1.025 142 K CA 0.437 56.731 56.287 0.011 0.000 1.104 142 K CB 0.330 32.836 32.500 0.011 0.000 0.855 142 K HN 0.551 nan 8.250 nan 0.000 0.531 143 G N 1.879 110.687 108.800 0.013 0.000 2.147 143 G HA2 -0.230 3.732 3.960 0.003 0.000 0.244 143 G HA3 -0.230 3.732 3.960 0.003 0.000 0.244 143 G C -0.223 174.685 174.900 0.014 0.000 1.005 143 G CA 0.146 45.253 45.100 0.011 0.000 0.713 143 G HN 0.072 nan 8.290 nan 0.000 0.515 144 K N -0.037 120.375 120.400 0.021 0.000 2.306 144 K HA 0.807 5.129 4.320 0.003 0.000 0.236 144 K C 0.214 176.839 176.600 0.042 0.000 1.013 144 K CA -0.053 56.250 56.287 0.027 0.000 0.857 144 K CB 1.865 34.380 32.500 0.024 0.000 1.214 144 K HN 0.600 nan 8.250 nan 0.000 0.449 145 S N -1.355 114.377 115.700 0.054 0.000 2.566 145 S HA 0.598 5.070 4.470 0.003 0.000 0.298 145 S C 0.659 175.311 174.600 0.087 0.000 1.083 145 S CA -0.501 57.743 58.200 0.074 0.000 0.978 145 S CB 1.884 65.129 63.200 0.075 0.000 1.073 145 S HN 0.584 nan 8.310 nan 0.000 0.491 146 A N 0.892 123.767 122.820 0.092 0.000 1.854 146 A HA 0.421 4.743 4.320 0.003 0.000 0.214 146 A C 0.524 178.176 177.584 0.114 0.000 1.192 146 A CA 1.016 53.104 52.037 0.086 0.000 0.611 146 A CB -0.558 18.477 19.000 0.059 0.000 0.832 146 A HN 0.932 nan 8.150 nan 0.000 0.442 147 L N -1.614 119.693 121.223 0.139 0.000 2.445 147 L HA 0.735 5.077 4.340 0.003 0.000 0.262 147 L C -1.251 175.737 176.870 0.196 0.000 0.974 147 L CA -0.192 54.759 54.840 0.185 0.000 0.822 147 L CB 1.950 44.138 42.059 0.216 0.000 1.339 147 L HN 0.312 nan 8.230 nan 0.000 0.409 148 M N 5.909 125.636 119.600 0.212 0.000 2.182 148 M HA 0.453 4.935 4.480 0.003 0.000 0.266 148 M C -1.644 174.764 176.300 0.180 0.000 0.989 148 M CA -0.299 55.080 55.300 0.131 0.000 1.003 148 M CB 1.623 34.271 32.600 0.081 0.000 1.812 148 M HN 0.571 nan 8.290 nan 0.000 0.472 149 F N 0.423 120.385 119.950 0.021 0.000 2.650 149 F HA 0.669 5.198 4.527 0.003 0.000 0.320 149 F C -0.370 175.389 175.800 -0.068 0.000 1.091 149 F CA -1.336 56.645 58.000 -0.031 0.000 0.962 149 F CB 0.782 39.823 39.000 0.069 0.000 1.363 149 F HN 0.405 nan 8.300 nan 0.000 0.482 150 N N 1.580 120.221 118.700 -0.099 0.000 2.414 150 N HA 0.085 4.827 4.740 0.003 0.000 0.268 150 N C 0.100 175.577 175.510 -0.055 0.000 1.286 150 N CA 0.238 53.157 53.050 -0.217 0.000 0.896 150 N CB 0.378 38.493 38.487 -0.620 0.000 1.093 150 N HN 0.801 nan 8.380 nan 0.000 0.480 151 L N 2.201 123.352 121.223 -0.121 0.000 2.616 151 L HA 0.102 4.444 4.340 0.003 0.000 0.229 151 L C 1.602 178.507 176.870 0.059 0.000 1.110 151 L CA -0.005 54.796 54.840 -0.065 0.000 0.884 151 L CB 0.061 42.016 42.059 -0.174 0.000 1.115 151 L HN 0.473 nan 8.230 nan 0.000 0.481 152 Q N 0.634 120.477 119.800 0.073 0.000 2.123 152 Q HA 0.053 4.396 4.340 0.003 0.000 0.196 152 Q C 0.306 176.403 176.000 0.162 0.000 0.958 152 Q CA 0.865 56.724 55.803 0.093 0.000 0.841 152 Q CB 0.122 28.898 28.738 0.063 0.000 0.915 152 Q HN 0.491 nan 8.270 nan 0.000 0.455 153 E N 1.529 121.887 120.200 0.264 0.000 2.197 153 E HA 0.119 4.471 4.350 0.003 0.000 0.281 153 E C -1.898 174.973 176.600 0.453 0.000 0.995 153 E CA -1.910 54.690 56.400 0.334 0.000 0.808 153 E CB 1.338 31.273 29.700 0.391 0.000 1.093 153 E HN -0.073 nan 8.360 nan 0.000 0.394 154 P HA -0.149 nan 4.420 nan 0.000 0.230 154 P C 0.620 178.312 177.300 0.654 0.000 1.158 154 P CA 0.701 64.104 63.100 0.505 0.000 0.769 154 P CB 0.040 32.032 31.700 0.487 0.000 0.807 155 Y N -0.382 120.161 120.300 0.404 0.000 2.165 155 Y HA -0.209 4.343 4.550 0.004 0.000 0.286 155 Y C 1.777 177.827 175.900 0.250 0.000 1.155 155 Y CA 1.712 59.988 58.100 0.293 0.000 1.164 155 Y CB -0.745 37.618 38.460 -0.162 0.000 0.978 155 Y HN -0.153 nan 8.280 nan 0.000 0.513 156 F N -0.910 119.336 119.950 0.494 0.000 2.335 156 F HA -0.076 4.453 4.527 0.003 0.000 0.296 156 F C 2.535 178.564 175.800 0.381 0.000 1.091 156 F CA 1.463 59.720 58.000 0.428 0.000 1.399 156 F CB -0.726 38.614 39.000 0.567 0.000 1.067 156 F HN 0.059 nan 8.300 nan 0.000 0.520 157 T N -3.195 111.723 114.554 0.607 0.000 3.081 157 T HA -0.146 4.206 4.350 0.003 0.000 0.255 157 T C 1.828 176.700 174.700 0.287 0.000 1.113 157 T CA -0.007 62.370 62.100 0.462 0.000 1.082 157 T CB -0.669 68.432 68.868 0.388 0.000 0.939 157 T HN 0.505 nan 8.240 nan 0.000 0.506 158 W N 2.731 124.116 121.300 0.141 0.000 2.358 158 W HA -0.050 4.611 4.660 0.003 0.000 0.303 158 W C -1.650 174.804 176.519 -0.108 0.000 1.208 158 W CA 0.895 58.261 57.345 0.036 0.000 1.274 158 W CB -1.051 28.465 29.460 0.094 0.000 1.138 158 W HN 0.268 nan 8.180 nan 0.000 0.515 159 P HA -0.261 nan 4.420 nan 0.000 0.218 159 P C 2.064 179.176 177.300 -0.312 0.000 1.154 159 P CA 2.015 64.996 63.100 -0.198 0.000 0.872 159 P CB -0.522 31.145 31.700 -0.054 0.000 0.790 160 L N -1.504 119.497 121.223 -0.371 0.000 2.023 160 L HA -0.109 4.233 4.340 0.003 0.000 0.205 160 L C 2.361 178.859 176.870 -0.620 0.000 1.073 160 L CA 1.436 55.885 54.840 -0.652 0.000 0.745 160 L CB -0.605 40.920 42.059 -0.889 0.000 0.900 160 L HN -0.103 nan 8.230 nan 0.000 0.435 161 I N 0.125 120.372 120.570 -0.538 0.000 2.163 161 I HA -0.306 3.866 4.170 0.003 0.000 0.243 161 I C 2.593 178.306 176.117 -0.673 0.000 1.085 161 I CA 1.432 62.410 61.300 -0.537 0.000 1.347 161 I CB -0.400 37.348 38.000 -0.421 0.000 1.044 161 I HN 0.266 nan 8.210 nan 0.000 0.408 162 A N 0.356 122.562 122.820 -1.023 0.000 2.119 162 A HA 0.069 4.391 4.320 0.003 0.000 0.217 162 A C 2.480 179.813 177.584 -0.418 0.000 1.153 162 A CA 1.160 52.649 52.037 -0.912 0.000 0.692 162 A CB -0.591 17.629 19.000 -1.300 0.000 0.799 162 A HN 0.418 nan 8.150 nan 0.000 0.458 163 A N 0.306 122.924 122.820 -0.336 0.000 1.892 163 A HA -0.254 4.068 4.320 0.003 0.000 0.218 163 A C 1.785 179.345 177.584 -0.040 0.000 1.188 163 A CA 2.158 54.113 52.037 -0.137 0.000 0.631 163 A CB -0.553 18.407 19.000 -0.067 0.000 0.822 163 A HN 0.438 nan 8.150 nan 0.000 0.447 164 D N -2.582 117.824 120.400 0.009 0.000 2.340 164 D HA 0.313 4.955 4.640 0.003 0.000 0.220 164 D C 0.943 177.236 176.300 -0.011 0.000 1.039 164 D CA 1.155 55.164 54.000 0.015 0.000 0.866 164 D CB 0.093 40.937 40.800 0.073 0.000 0.913 164 D HN 0.528 nan 8.370 nan 0.000 0.523 165 G N -1.336 107.449 108.800 -0.025 0.000 2.507 165 G HA2 -0.021 3.941 3.960 0.003 0.000 0.205 165 G HA3 -0.021 3.941 3.960 0.003 0.000 0.205 165 G C 0.624 175.567 174.900 0.071 0.000 0.996 165 G CA -0.253 44.870 45.100 0.038 0.000 0.776 165 G HN 0.461 nan 8.290 nan 0.000 0.532 166 G N 0.125 108.879 108.800 -0.077 0.000 2.527 166 G HA2 0.702 4.664 3.960 0.003 0.000 0.248 166 G HA3 0.702 4.664 3.960 0.003 0.000 0.248 166 G C -0.356 174.604 174.900 0.100 0.000 1.231 166 G CA 0.217 45.232 45.100 -0.142 0.000 0.838 166 G HN 1.433 nan 8.290 nan 0.000 0.570 167 Y N -2.223 118.237 120.300 0.266 0.000 2.624 167 Y HA 0.687 5.239 4.550 0.003 0.000 0.334 167 Y C 0.635 176.753 175.900 0.363 0.000 1.155 167 Y CA -0.813 57.533 58.100 0.410 0.000 1.046 167 Y CB 0.662 39.248 38.460 0.210 0.000 1.316 167 Y HN 0.719 nan 8.280 nan 0.000 0.457 168 A N 1.615 124.563 122.820 0.213 0.000 1.822 168 A HA 0.298 4.620 4.320 0.003 0.000 0.214 168 A C -0.303 176.983 177.584 -0.496 0.000 1.245 168 A CA 1.239 52.924 52.037 -0.587 0.000 0.608 168 A CB -0.544 17.736 19.000 -1.201 0.000 0.896 168 A HN 0.577 nan 8.150 nan 0.000 0.457 169 F N -1.332 118.740 119.950 0.203 0.000 2.551 169 F HA 0.530 5.059 4.527 0.003 0.000 0.316 169 F C 0.002 176.070 175.800 0.446 0.000 1.089 169 F CA -1.177 57.021 58.000 0.330 0.000 0.915 169 F CB 1.613 40.703 39.000 0.150 0.000 1.186 169 F HN 0.078 nan 8.300 nan 0.000 0.456 170 K N 2.464 123.163 120.400 0.499 0.000 2.412 170 K HA 0.108 4.430 4.320 0.003 0.000 0.284 170 K C -1.728 175.017 176.600 0.240 0.000 1.046 170 K CA 0.226 56.601 56.287 0.147 0.000 0.999 170 K CB -0.117 32.390 32.500 0.011 0.000 0.941 170 K HN 0.613 nan 8.250 nan 0.000 0.474 171 Y N 2.803 123.095 120.300 -0.013 0.000 2.352 171 Y HA 0.316 4.868 4.550 0.003 0.000 0.339 171 Y C -0.067 175.741 175.900 -0.154 0.000 0.992 171 Y CA -0.239 57.733 58.100 -0.213 0.000 1.100 171 Y CB 1.711 39.938 38.460 -0.388 0.000 1.192 171 Y HN 0.899 nan 8.280 nan 0.000 0.458 172 E N 3.286 123.151 120.200 -0.560 0.000 2.798 172 E HA 0.103 4.455 4.350 0.003 0.000 0.170 172 E C -0.917 175.443 176.600 -0.400 0.000 0.912 172 E CA 0.148 56.333 56.400 -0.358 0.000 1.349 172 E CB 0.215 29.810 29.700 -0.175 0.000 1.023 172 E HN 0.751 nan 8.360 nan 0.000 0.475 173 N N -1.209 117.097 118.700 -0.657 0.000 2.405 173 N HA 0.031 4.773 4.740 0.003 0.000 0.221 173 N C 0.651 175.917 175.510 -0.405 0.000 1.386 173 N CA 0.356 53.163 53.050 -0.406 0.000 1.332 173 N CB -0.056 38.281 38.487 -0.250 0.000 1.256 173 N HN 0.205 nan 8.380 nan 0.000 0.587 174 G N 0.771 109.194 108.800 -0.627 0.000 2.153 174 G HA2 -0.321 3.641 3.960 0.003 0.000 0.252 174 G HA3 -0.321 3.641 3.960 0.003 0.000 0.252 174 G C -0.215 174.549 174.900 -0.228 0.000 0.994 174 G CA 0.984 45.954 45.100 -0.216 0.000 0.698 174 G HN 0.758 nan 8.290 nan 0.000 0.521 175 K N -0.529 119.546 120.400 -0.543 0.000 2.535 175 K HA 0.648 4.971 4.320 0.003 0.000 0.251 175 K C -0.909 175.502 176.600 -0.316 0.000 0.942 175 K CA -1.027 55.086 56.287 -0.291 0.000 0.798 175 K CB 0.813 33.189 32.500 -0.207 0.000 1.267 175 K HN 0.068 nan 8.250 nan 0.000 0.434 176 Y N 1.741 122.053 120.300 0.020 0.000 2.313 176 Y HA 0.224 4.776 4.550 0.003 0.000 0.332 176 Y C 0.108 176.012 175.900 0.008 0.000 1.071 176 Y CA -0.246 57.904 58.100 0.085 0.000 1.169 176 Y CB 1.296 39.807 38.460 0.085 0.000 1.192 176 Y HN 0.591 nan 8.280 nan 0.000 0.487 177 D N 4.138 124.663 120.400 0.208 0.000 2.365 177 D HA 0.075 4.717 4.640 0.003 0.000 0.237 177 D C 0.811 177.242 176.300 0.218 0.000 1.190 177 D CA -0.243 53.849 54.000 0.153 0.000 0.867 177 D CB 0.383 41.258 40.800 0.126 0.000 1.050 177 D HN 0.607 nan 8.370 nan 0.000 0.491 178 I N 0.810 121.445 120.570 0.109 0.000 3.176 178 I HA 0.042 4.214 4.170 0.003 0.000 0.275 178 I C 1.202 177.458 176.117 0.231 0.000 1.298 178 I CA 0.447 61.793 61.300 0.077 0.000 1.445 178 I CB 0.142 38.069 38.000 -0.122 0.000 1.075 178 I HN 0.024 nan 8.210 nan 0.000 0.482 179 K N 0.603 121.120 120.400 0.196 0.000 2.367 179 K HA 0.115 4.438 4.320 0.003 0.000 0.194 179 K C -0.051 176.675 176.600 0.209 0.000 1.027 179 K CA 0.232 56.626 56.287 0.178 0.000 1.075 179 K CB 0.079 32.649 32.500 0.117 0.000 0.845 179 K HN 0.290 nan 8.250 nan 0.000 0.529 180 D N 1.631 122.196 120.400 0.275 0.000 2.499 180 D HA 0.111 4.754 4.640 0.003 0.000 0.225 180 D C -0.963 175.581 176.300 0.406 0.000 1.124 180 D CA -0.256 53.932 54.000 0.314 0.000 0.938 180 D CB 0.412 41.390 40.800 0.297 0.000 1.014 180 D HN -0.280 nan 8.370 nan 0.000 0.517 181 V N 1.634 121.686 119.914 0.230 0.000 2.481 181 V HA 0.617 4.739 4.120 0.003 0.000 0.286 181 V C 1.328 177.315 176.094 -0.179 0.000 1.042 181 V CA -0.707 61.611 62.300 0.029 0.000 0.928 181 V CB 1.899 33.724 31.823 0.002 0.000 0.986 181 V HN 0.539 nan 8.190 nan 0.000 0.462 182 G N 1.972 110.431 108.800 -0.568 0.000 4.222 182 G HA2 0.321 4.283 3.960 0.003 0.000 0.301 182 G HA3 0.321 4.283 3.960 0.003 0.000 0.301 182 G C 0.670 175.355 174.900 -0.359 0.000 1.171 182 G CA 0.471 45.013 45.100 -0.930 0.000 0.937 182 G HN 0.804 nan 8.290 nan 0.000 0.557 183 V N -3.397 116.442 119.914 -0.125 0.000 3.506 183 V HA 0.219 4.341 4.120 0.003 0.000 0.263 183 V C 1.108 177.179 176.094 -0.039 0.000 1.203 183 V CA 1.423 63.728 62.300 0.008 0.000 1.133 183 V CB 0.675 32.505 31.823 0.012 0.000 0.802 183 V HN 0.143 nan 8.190 nan 0.000 0.459 184 D N 1.024 121.385 120.400 -0.065 0.000 2.469 184 D HA 0.146 4.788 4.640 0.003 0.000 0.215 184 D C 0.594 176.872 176.300 -0.037 0.000 1.154 184 D CA -0.054 53.921 54.000 -0.042 0.000 0.832 184 D CB -0.047 40.736 40.800 -0.028 0.000 1.008 184 D HN 0.802 nan 8.370 nan 0.000 0.506 185 N N -0.561 118.105 118.700 -0.056 0.000 2.364 185 N HA 0.288 5.030 4.740 0.003 0.000 0.264 185 N C 1.170 176.669 175.510 -0.019 0.000 1.263 185 N CA 0.033 53.066 53.050 -0.028 0.000 0.959 185 N CB 0.374 38.849 38.487 -0.020 0.000 1.204 185 N HN -0.163 nan 8.380 nan 0.000 0.550 186 A N -0.895 121.924 122.820 -0.001 0.000 2.015 186 A HA 0.074 4.396 4.320 0.003 0.000 0.219 186 A C 1.984 179.570 177.584 0.005 0.000 1.163 186 A CA 1.489 53.529 52.037 0.004 0.000 0.646 186 A CB -1.565 17.441 19.000 0.009 0.000 0.806 186 A HN 0.792 nan 8.150 nan 0.000 0.448 187 G N -0.258 108.539 108.800 -0.004 0.000 2.434 187 G HA2 0.014 3.976 3.960 0.003 0.000 0.214 187 G HA3 0.014 3.976 3.960 0.003 0.000 0.214 187 G C 1.784 176.658 174.900 -0.044 0.000 1.202 187 G CA 1.338 46.431 45.100 -0.011 0.000 0.788 187 G HN 0.750 nan 8.290 nan 0.000 0.539 188 A N 0.548 123.314 122.820 -0.091 0.000 1.933 188 A HA -0.027 4.295 4.320 0.003 0.000 0.218 188 A C 2.250 179.787 177.584 -0.078 0.000 1.175 188 A CA 2.351 54.308 52.037 -0.133 0.000 0.628 188 A CB -0.383 18.548 19.000 -0.114 0.000 0.814 188 A HN 0.348 nan 8.150 nan 0.000 0.444 189 K N -0.132 120.247 120.400 -0.035 0.000 2.057 189 K HA 0.011 4.333 4.320 0.003 0.000 0.207 189 K C 2.064 178.676 176.600 0.020 0.000 1.049 189 K CA 1.426 57.707 56.287 -0.009 0.000 0.931 189 K CB -0.435 32.066 32.500 0.001 0.000 0.714 189 K HN 0.379 nan 8.250 nan 0.000 0.440 190 A N -0.188 122.668 122.820 0.059 0.000 1.930 190 A HA -0.014 4.308 4.320 0.003 0.000 0.217 190 A C 2.341 180.029 177.584 0.174 0.000 1.175 190 A CA 1.826 53.963 52.037 0.167 0.000 0.627 190 A CB -1.145 17.982 19.000 0.212 0.000 0.815 190 A HN 0.452 nan 8.150 nan 0.000 0.443 191 G N -0.290 108.502 108.800 -0.014 0.000 2.414 191 G HA2 -0.092 3.870 3.960 0.003 0.000 0.215 191 G HA3 -0.092 3.870 3.960 0.003 0.000 0.215 191 G C 1.481 176.207 174.900 -0.290 0.000 1.188 191 G CA 1.097 45.960 45.100 -0.395 0.000 0.783 191 G HN 0.436 nan 8.290 nan 0.000 0.537 192 L N 1.025 122.155 121.223 -0.154 0.000 2.083 192 L HA 0.015 4.357 4.340 0.003 0.000 0.209 192 L C 2.953 179.795 176.870 -0.047 0.000 1.083 192 L CA 2.292 57.075 54.840 -0.094 0.000 0.752 192 L CB -0.831 41.194 42.059 -0.057 0.000 0.899 192 L HN 0.190 nan 8.230 nan 0.000 0.433 193 T N -0.668 113.880 114.554 -0.009 0.000 2.684 193 T HA -0.263 4.089 4.350 0.003 0.000 0.267 193 T C 1.654 176.374 174.700 0.033 0.000 1.036 193 T CA 2.020 64.135 62.100 0.024 0.000 1.148 193 T CB -0.609 68.298 68.868 0.065 0.000 0.863 193 T HN 0.367 nan 8.240 nan 0.000 0.436 194 F N 1.215 121.103 119.950 -0.103 0.000 2.095 194 F HA -0.106 4.423 4.527 0.003 0.000 0.298 194 F C 2.035 177.757 175.800 -0.129 0.000 1.104 194 F CA 0.956 58.884 58.000 -0.120 0.000 1.232 194 F CB -0.411 38.401 39.000 -0.314 0.000 0.987 194 F HN 0.034 nan 8.300 nan 0.000 0.475 195 L N -0.353 120.858 121.223 -0.019 0.000 2.046 195 L HA -0.156 4.186 4.340 0.003 0.000 0.208 195 L C 2.199 179.033 176.870 -0.061 0.000 1.077 195 L CA 1.507 56.321 54.840 -0.044 0.000 0.747 195 L CB -0.792 41.234 42.059 -0.054 0.000 0.896 195 L HN 0.043 nan 8.230 nan 0.000 0.432 196 V N -0.449 119.430 119.914 -0.059 0.000 2.358 196 V HA -0.256 3.866 4.120 0.003 0.000 0.246 196 V C 2.241 178.292 176.094 -0.071 0.000 1.047 196 V CA 1.747 64.016 62.300 -0.052 0.000 1.035 196 V CB -0.760 31.041 31.823 -0.037 0.000 0.658 196 V HN 0.421 nan 8.190 nan 0.000 0.452 197 D N 0.310 120.647 120.400 -0.105 0.000 2.133 197 D HA -0.168 4.474 4.640 0.003 0.000 0.195 197 D C 2.128 178.359 176.300 -0.115 0.000 0.997 197 D CA 1.333 55.258 54.000 -0.126 0.000 0.840 197 D CB -0.322 40.361 40.800 -0.195 0.000 0.947 197 D HN 0.341 nan 8.370 nan 0.000 0.452 198 L N 0.234 121.368 121.223 -0.148 0.000 2.042 198 L HA -0.180 4.162 4.340 0.003 0.000 0.210 198 L C 2.507 179.379 176.870 0.004 0.000 1.076 198 L CA 0.893 55.722 54.840 -0.018 0.000 0.749 198 L CB -0.366 41.691 42.059 -0.004 0.000 0.893 198 L HN 0.053 nan 8.230 nan 0.000 0.432 199 I N 0.056 120.605 120.570 -0.035 0.000 2.353 199 I HA -0.264 3.908 4.170 0.003 0.000 0.248 199 I C 2.570 178.653 176.117 -0.056 0.000 1.119 199 I CA 1.387 62.662 61.300 -0.041 0.000 1.417 199 I CB -0.240 37.733 38.000 -0.045 0.000 1.078 199 I HN 0.315 nan 8.210 nan 0.000 0.421 200 K N 0.595 120.959 120.400 -0.059 0.000 2.228 200 K HA -0.024 4.299 4.320 0.003 0.000 0.202 200 K C 1.190 177.737 176.600 -0.089 0.000 1.051 200 K CA 1.352 57.602 56.287 -0.063 0.000 0.960 200 K CB -0.449 32.022 32.500 -0.050 0.000 0.743 200 K HN 0.288 nan 8.250 nan 0.000 0.458 201 N N 0.986 119.619 118.700 -0.113 0.000 2.449 201 N HA 0.055 4.797 4.740 0.003 0.000 0.191 201 N C -0.587 174.687 175.510 -0.393 0.000 1.161 201 N CA -0.124 52.798 53.050 -0.213 0.000 0.863 201 N CB 0.258 38.653 38.487 -0.154 0.000 0.980 201 N HN 0.093 nan 8.380 nan 0.000 0.458 202 K N -0.736 119.526 120.400 -0.229 0.000 3.274 202 K HA -0.252 4.070 4.320 0.003 0.000 0.300 202 K C -0.347 176.141 176.600 -0.187 0.000 1.230 202 K CA 0.892 57.069 56.287 -0.183 0.000 0.884 202 K CB -2.181 30.227 32.500 -0.154 0.000 1.242 202 K HN 0.647 nan 8.250 nan 0.000 0.467 203 H N -1.038 118.023 119.070 -0.014 0.000 2.555 203 H HA 0.236 4.794 4.556 0.003 0.000 0.269 203 H C 0.871 176.207 175.328 0.012 0.000 0.988 203 H CA 0.868 56.920 56.048 0.007 0.000 1.178 203 H CB 0.216 29.987 29.762 0.015 0.000 1.373 203 H HN 0.186 nan 8.280 nan 0.000 0.588 204 M N -0.033 119.607 119.600 0.068 0.000 2.520 204 M HA 0.249 4.731 4.480 0.003 0.000 0.280 204 M C -1.663 174.623 176.300 -0.024 0.000 1.232 204 M CA -0.709 54.603 55.300 0.020 0.000 0.892 204 M CB 2.087 34.694 32.600 0.010 0.000 1.728 204 M HN -0.100 nan 8.290 nan 0.000 0.475 205 N N 1.040 119.716 118.700 -0.040 0.000 2.421 205 N HA 0.554 5.296 4.740 0.003 0.000 0.285 205 N C 0.295 175.769 175.510 -0.060 0.000 1.027 205 N CA 0.025 53.048 53.050 -0.045 0.000 0.918 205 N CB 1.828 40.294 38.487 -0.036 0.000 1.152 205 N HN 0.724 nan 8.380 nan 0.000 0.485 206 A N 1.296 124.086 122.820 -0.049 0.000 2.121 206 A HA -0.096 4.226 4.320 0.003 0.000 0.218 206 A C 0.552 178.110 177.584 -0.044 0.000 1.154 206 A CA 1.182 53.190 52.037 -0.048 0.000 0.679 206 A CB -0.024 18.955 19.000 -0.035 0.000 0.795 206 A HN 0.596 nan 8.150 nan 0.000 0.458 207 D N -0.033 120.343 120.400 -0.039 0.000 2.427 207 D HA 0.117 4.759 4.640 0.003 0.000 0.224 207 D C -0.345 175.932 176.300 -0.037 0.000 1.157 207 D CA 0.261 54.243 54.000 -0.030 0.000 0.828 207 D CB 0.051 40.840 40.800 -0.020 0.000 0.974 207 D HN 0.148 nan 8.370 nan 0.000 0.498 208 T N 2.142 116.659 114.554 -0.063 0.000 2.752 208 T HA 0.214 4.566 4.350 0.003 0.000 0.295 208 T C 0.287 174.940 174.700 -0.077 0.000 0.923 208 T CA -0.536 61.517 62.100 -0.078 0.000 1.112 208 T CB 0.940 69.736 68.868 -0.121 0.000 0.884 208 T HN 0.178 nan 8.240 nan 0.000 0.525 209 D N 1.516 121.888 120.400 -0.046 0.000 2.595 209 D HA 0.145 4.787 4.640 0.003 0.000 0.268 209 D C 1.115 177.399 176.300 -0.027 0.000 1.181 209 D CA -1.024 52.964 54.000 -0.019 0.000 1.085 209 D CB 0.146 40.959 40.800 0.023 0.000 1.186 209 D HN 0.294 nan 8.370 nan 0.000 0.621 210 Y N 0.334 120.567 120.300 -0.113 0.000 2.145 210 Y HA -0.186 4.366 4.550 0.003 0.000 0.286 210 Y C 2.437 178.314 175.900 -0.038 0.000 1.145 210 Y CA 2.475 60.502 58.100 -0.121 0.000 1.148 210 Y CB -0.296 38.124 38.460 -0.066 0.000 0.981 210 Y HN 0.320 nan 8.280 nan 0.000 0.507 211 S N 0.367 116.125 115.700 0.096 0.000 2.356 211 S HA -0.192 4.280 4.470 0.003 0.000 0.223 211 S C 2.039 176.623 174.600 -0.026 0.000 1.032 211 S CA 1.764 59.993 58.200 0.048 0.000 1.005 211 S CB -0.566 62.682 63.200 0.081 0.000 0.867 211 S HN 0.464 nan 8.310 nan 0.000 0.449 212 I N 1.908 122.463 120.570 -0.024 0.000 2.252 212 I HA -0.170 4.002 4.170 0.003 0.000 0.245 212 I C 2.670 178.761 176.117 -0.043 0.000 1.102 212 I CA 1.111 62.395 61.300 -0.026 0.000 1.385 212 I CB -0.450 37.538 38.000 -0.021 0.000 1.064 212 I HN 0.268 nan 8.210 nan 0.000 0.414 213 A N -0.064 122.704 122.820 -0.088 0.000 2.015 213 A HA -0.215 4.107 4.320 0.003 0.000 0.219 213 A C 2.305 179.834 177.584 -0.093 0.000 1.163 213 A CA 1.631 53.615 52.037 -0.089 0.000 0.646 213 A CB -0.468 18.451 19.000 -0.135 0.000 0.806 213 A HN 0.486 nan 8.150 nan 0.000 0.448 214 E N -0.287 119.808 120.200 -0.175 0.000 2.051 214 E HA 0.014 4.366 4.350 0.003 0.000 0.189 214 E C 2.200 178.797 176.600 -0.005 0.000 0.979 214 E CA 0.720 57.041 56.400 -0.133 0.000 0.803 214 E CB -0.202 29.355 29.700 -0.237 0.000 0.761 214 E HN 0.505 nan 8.360 nan 0.000 0.451 215 A N 1.372 124.184 122.820 -0.013 0.000 1.908 215 A HA -0.176 4.146 4.320 0.003 0.000 0.218 215 A C 2.386 179.981 177.584 0.019 0.000 1.181 215 A CA 1.982 54.023 52.037 0.007 0.000 0.627 215 A CB -0.849 18.152 19.000 0.003 0.000 0.818 215 A HN 0.401 nan 8.150 nan 0.000 0.445 216 A N -1.624 121.215 122.820 0.032 0.000 1.902 216 A HA -0.040 4.282 4.320 0.003 0.000 0.217 216 A C 2.052 179.682 177.584 0.076 0.000 1.181 216 A CA 1.628 53.693 52.037 0.046 0.000 0.623 216 A CB -0.638 18.394 19.000 0.054 0.000 0.818 216 A HN 0.655 nan 8.150 nan 0.000 0.443 217 F N 0.939 120.866 119.950 -0.038 0.000 2.293 217 F HA -0.023 4.506 4.527 0.004 0.000 0.297 217 F C 1.779 177.551 175.800 -0.047 0.000 1.089 217 F CA 1.612 59.590 58.000 -0.036 0.000 1.377 217 F CB -0.269 38.702 39.000 -0.048 0.000 1.051 217 F HN 0.295 nan 8.300 nan 0.000 0.511 218 N N -0.448 118.248 118.700 -0.006 0.000 2.463 218 N HA -0.039 4.703 4.740 0.003 0.000 0.181 218 N C 1.043 176.495 175.510 -0.098 0.000 1.078 218 N CA 0.217 53.222 53.050 -0.076 0.000 0.902 218 N CB 0.062 38.548 38.487 -0.001 0.000 0.970 218 N HN 0.247 nan 8.380 nan 0.000 0.451 219 K N -0.026 120.324 120.400 -0.084 0.000 2.358 219 K HA 0.139 4.461 4.320 0.003 0.000 0.197 219 K C 0.729 177.269 176.600 -0.100 0.000 1.025 219 K CA 0.041 56.284 56.287 -0.073 0.000 1.104 219 K CB 0.886 33.363 32.500 -0.038 0.000 0.855 219 K HN 0.132 nan 8.250 nan 0.000 0.531 220 G N 2.100 110.798 108.800 -0.171 0.000 2.153 220 G HA2 -0.309 3.653 3.960 0.003 0.000 0.252 220 G HA3 -0.309 3.653 3.960 0.003 0.000 0.252 220 G C 0.457 175.296 174.900 -0.102 0.000 0.994 220 G CA 0.588 45.574 45.100 -0.190 0.000 0.698 220 G HN 0.470 nan 8.290 nan 0.000 0.521 221 E N -0.838 119.327 120.200 -0.060 0.000 2.285 221 E HA 0.109 4.462 4.350 0.003 0.000 0.194 221 E C 1.145 177.756 176.600 0.018 0.000 0.997 221 E CA 1.066 57.458 56.400 -0.014 0.000 0.845 221 E CB 0.293 29.993 29.700 -0.001 0.000 0.782 221 E HN 0.367 nan 8.360 nan 0.000 0.491 222 T N -1.536 113.042 114.554 0.040 0.000 2.900 222 T HA 0.483 4.835 4.350 0.003 0.000 0.295 222 T C 0.261 175.055 174.700 0.157 0.000 1.044 222 T CA -0.226 61.941 62.100 0.111 0.000 0.995 222 T CB 1.717 70.681 68.868 0.161 0.000 1.072 222 T HN -0.034 nan 8.240 nan 0.000 0.473 223 A N 4.029 126.950 122.820 0.169 0.000 2.016 223 A HA 0.434 4.756 4.320 0.003 0.000 0.217 223 A C 0.788 178.599 177.584 0.377 0.000 1.162 223 A CA 0.757 52.913 52.037 0.198 0.000 0.662 223 A CB -0.176 18.903 19.000 0.131 0.000 0.812 223 A HN 0.734 nan 8.150 nan 0.000 0.450 224 M N -2.237 117.574 119.600 0.351 0.000 2.575 224 M HA 0.484 4.966 4.480 0.003 0.000 0.284 224 M C -0.802 175.545 176.300 0.078 0.000 1.253 224 M CA -0.254 55.191 55.300 0.243 0.000 0.861 224 M CB 2.602 35.264 32.600 0.103 0.000 1.733 224 M HN 0.035 nan 8.290 nan 0.000 0.462 225 T N 1.101 115.516 114.554 -0.231 0.000 2.853 225 T HA 0.748 5.100 4.350 0.003 0.000 0.311 225 T C -1.948 172.643 174.700 -0.182 0.000 1.307 225 T CA -0.555 61.422 62.100 -0.206 0.000 1.019 225 T CB 1.349 69.964 68.868 -0.421 0.000 1.264 225 T HN 0.548 nan 8.240 nan 0.000 0.497 226 I N 3.966 124.508 120.570 -0.048 0.000 2.378 226 I HA 0.589 4.761 4.170 0.003 0.000 0.291 226 I C 0.108 176.307 176.117 0.137 0.000 0.992 226 I CA -0.712 60.569 61.300 -0.032 0.000 1.154 226 I CB 1.543 39.448 38.000 -0.158 0.000 1.315 226 I HN 0.464 nan 8.210 nan 0.000 0.448 227 N N 2.919 121.661 118.700 0.071 0.000 3.116 227 N HA 0.527 5.269 4.740 0.003 0.000 0.244 227 N C -1.015 174.335 175.510 -0.268 0.000 1.485 227 N CA -0.372 52.721 53.050 0.072 0.000 0.884 227 N CB 2.395 40.856 38.487 -0.043 0.000 1.415 227 N HN 0.674 nan 8.380 nan 0.000 0.524 228 G N -0.025 108.183 108.800 -0.987 0.000 2.601 228 G HA2 0.483 4.445 3.960 0.003 0.000 0.317 228 G HA3 0.483 4.445 3.960 0.003 0.000 0.317 228 G C -1.948 171.977 174.900 -1.625 0.000 1.246 228 G CA -1.171 43.051 45.100 -1.463 0.000 1.012 228 G HN 0.344 nan 8.290 nan 0.000 0.494 229 P HA -0.116 nan 4.420 nan 0.000 0.220 229 P C 1.249 177.884 177.300 -1.108 0.000 1.144 229 P CA 1.454 63.380 63.100 -1.957 0.000 0.800 229 P CB 0.013 30.997 31.700 -1.193 0.000 0.772 230 W N -0.861 120.171 121.300 -0.447 0.000 2.519 230 W HA 0.210 4.872 4.660 0.003 0.000 0.266 230 W C 1.707 178.184 176.519 -0.070 0.000 1.253 230 W CA 0.777 58.002 57.345 -0.200 0.000 1.274 230 W CB -1.550 27.833 29.460 -0.127 0.000 1.114 230 W HN -0.150 nan 8.180 nan 0.000 0.596 231 A N -0.325 122.244 122.820 -0.418 0.000 2.238 231 A HA 0.117 4.439 4.320 0.003 0.000 0.210 231 A C 1.463 179.079 177.584 0.054 0.000 1.179 231 A CA 0.368 52.356 52.037 -0.082 0.000 0.827 231 A CB -1.055 17.859 19.000 -0.144 0.000 0.856 231 A HN 0.351 nan 8.150 nan 0.000 0.488 232 W N 1.554 122.781 121.300 -0.122 0.000 2.338 232 W HA -0.205 4.457 4.660 0.003 0.000 0.304 232 W C 2.639 179.130 176.519 -0.047 0.000 1.212 232 W CA 1.429 58.718 57.345 -0.093 0.000 1.264 232 W CB -1.448 28.021 29.460 0.014 0.000 1.142 232 W HN 0.535 nan 8.180 nan 0.000 0.512 233 S N -0.281 115.560 115.700 0.235 0.000 2.442 233 S HA -0.163 4.309 4.470 0.003 0.000 0.236 233 S C 1.448 176.109 174.600 0.102 0.000 1.007 233 S CA 1.286 59.582 58.200 0.159 0.000 0.965 233 S CB -0.756 62.527 63.200 0.138 0.000 0.773 233 S HN 0.369 nan 8.310 nan 0.000 0.504 234 N N 1.249 119.999 118.700 0.084 0.000 2.395 234 N HA 0.204 4.946 4.740 0.003 0.000 0.175 234 N C 1.546 177.061 175.510 0.008 0.000 1.029 234 N CA 1.054 54.137 53.050 0.054 0.000 0.897 234 N CB -0.105 38.425 38.487 0.072 0.000 0.991 234 N HN 0.486 nan 8.380 nan 0.000 0.441 235 I N 1.224 121.759 120.570 -0.059 0.000 2.500 235 I HA -0.132 4.040 4.170 0.003 0.000 0.252 235 I C 1.410 177.471 176.117 -0.093 0.000 1.142 235 I CA 0.766 61.957 61.300 -0.183 0.000 1.451 235 I CB -0.173 37.478 38.000 -0.583 0.000 1.093 235 I HN -0.132 nan 8.210 nan 0.000 0.430 236 D N 0.914 121.324 120.400 0.016 0.000 2.117 236 D HA -0.151 4.491 4.640 0.003 0.000 0.197 236 D C 2.217 178.554 176.300 0.062 0.000 0.987 236 D CA 1.659 55.727 54.000 0.115 0.000 0.829 236 D CB -0.595 40.283 40.800 0.131 0.000 0.961 236 D HN 0.247 nan 8.370 nan 0.000 0.460 237 T N 0.419 114.998 114.554 0.041 0.000 2.821 237 T HA -0.119 4.233 4.350 0.003 0.000 0.267 237 T C 2.054 176.762 174.700 0.013 0.000 1.046 237 T CA 1.560 63.678 62.100 0.029 0.000 1.139 237 T CB -0.230 68.657 68.868 0.032 0.000 0.871 237 T HN 0.255 nan 8.240 nan 0.000 0.454 238 S N 0.514 116.213 115.700 -0.001 0.000 2.515 238 S HA 0.035 4.507 4.470 0.003 0.000 0.231 238 S C 0.972 175.557 174.600 -0.024 0.000 0.987 238 S CA 0.570 58.758 58.200 -0.021 0.000 0.936 238 S CB -0.268 62.904 63.200 -0.046 0.000 0.766 238 S HN 0.322 nan 8.310 nan 0.000 0.528 239 K N -0.183 120.217 120.400 -0.001 0.000 3.281 239 K HA -0.087 4.235 4.320 0.003 0.000 0.295 239 K C -0.645 175.951 176.600 -0.008 0.000 1.233 239 K CA 0.728 57.018 56.287 0.005 0.000 0.866 239 K CB -2.521 29.975 32.500 -0.006 0.000 1.265 239 K HN 0.403 nan 8.250 nan 0.000 0.482 240 V N 1.547 121.452 119.914 -0.015 0.000 2.508 240 V HA 0.057 4.179 4.120 0.003 0.000 0.281 240 V C 0.848 176.981 176.094 0.065 0.000 1.041 240 V CA -0.483 61.788 62.300 -0.048 0.000 1.016 240 V CB 1.203 32.908 31.823 -0.197 0.000 0.984 240 V HN 0.297 nan 8.190 nan 0.000 0.478 241 N N 5.212 123.908 118.700 -0.008 0.000 2.434 241 N HA 0.100 4.842 4.740 0.003 0.000 0.273 241 N C -0.719 174.764 175.510 -0.046 0.000 1.210 241 N CA -0.105 52.922 53.050 -0.038 0.000 0.992 241 N CB -0.280 38.168 38.487 -0.065 0.000 1.355 241 N HN 0.614 nan 8.380 nan 0.000 0.495 242 Y N 0.395 120.591 120.300 -0.173 0.000 2.528 242 Y HA 0.878 5.430 4.550 0.003 0.000 0.335 242 Y C 0.325 175.995 175.900 -0.383 0.000 1.093 242 Y CA -1.547 56.426 58.100 -0.211 0.000 1.134 242 Y CB 0.945 39.392 38.460 -0.021 0.000 1.253 242 Y HN 0.222 nan 8.280 nan 0.000 0.478 243 G N 0.870 109.288 108.800 -0.637 0.000 2.571 243 G HA2 0.573 4.536 3.960 0.003 0.000 0.304 243 G HA3 0.573 4.536 3.960 0.003 0.000 0.304 243 G C -2.135 172.498 174.900 -0.445 0.000 1.314 243 G CA -1.033 43.574 45.100 -0.821 0.000 0.975 243 G HN 0.680 nan 8.290 nan 0.000 0.485 244 V N 0.742 120.532 119.914 -0.206 0.000 2.459 244 V HA 0.810 4.932 4.120 0.003 0.000 0.295 244 V C 0.312 176.460 176.094 0.089 0.000 1.029 244 V CA -0.389 61.901 62.300 -0.016 0.000 0.874 244 V CB 1.481 33.235 31.823 -0.116 0.000 0.985 244 V HN 0.916 nan 8.190 nan 0.000 0.438 245 T N 2.677 117.319 114.554 0.147 0.000 2.812 245 T HA 0.478 4.830 4.350 0.003 0.000 0.294 245 T C -0.966 173.752 174.700 0.030 0.000 1.159 245 T CA -0.344 61.814 62.100 0.096 0.000 1.008 245 T CB 1.958 70.891 68.868 0.108 0.000 1.289 245 T HN 0.503 nan 8.240 nan 0.000 0.514 246 V N 3.450 123.359 119.914 -0.009 0.000 2.673 246 V HA 0.338 4.460 4.120 0.003 0.000 0.303 246 V C 0.304 176.360 176.094 -0.062 0.000 1.046 246 V CA 0.005 62.287 62.300 -0.031 0.000 1.126 246 V CB -0.043 31.756 31.823 -0.040 0.000 0.934 246 V HN 0.743 nan 8.190 nan 0.000 0.487 247 L N 8.611 129.801 121.223 -0.055 0.000 2.483 247 L HA 0.239 4.582 4.340 0.003 0.000 0.276 247 L C -1.877 174.927 176.870 -0.110 0.000 1.213 247 L CA -1.212 53.577 54.840 -0.085 0.000 0.843 247 L CB 0.229 42.279 42.059 -0.015 0.000 1.107 247 L HN 0.566 nan 8.230 nan 0.000 0.487 248 P HA 0.039 nan 4.420 nan 0.000 0.268 248 P C -0.665 176.650 177.300 0.026 0.000 1.208 248 P CA -0.324 62.605 63.100 -0.285 0.000 0.777 248 P CB 0.386 31.586 31.700 -0.833 0.000 0.875 249 T N -0.654 113.938 114.554 0.064 0.000 2.913 249 T HA 0.571 4.923 4.350 0.003 0.000 0.287 249 T C -0.765 174.106 174.700 0.285 0.000 1.008 249 T CA -0.462 61.726 62.100 0.147 0.000 1.067 249 T CB 0.351 69.240 68.868 0.035 0.000 0.996 249 T HN 0.191 nan 8.240 nan 0.000 0.513 250 F N 1.702 121.668 119.950 0.026 0.000 2.529 250 F HA 0.498 5.027 4.527 0.003 0.000 0.320 250 F C 0.595 176.321 175.800 -0.124 0.000 1.118 250 F CA -1.359 56.577 58.000 -0.107 0.000 0.915 250 F CB 1.432 40.259 39.000 -0.287 0.000 1.161 250 F HN 0.885 nan 8.300 nan 0.000 0.445 251 K N 4.306 124.228 120.400 -0.796 0.000 2.975 251 K HA -0.217 4.105 4.320 0.003 0.000 0.257 251 K C 0.912 177.339 176.600 -0.288 0.000 1.005 251 K CA 0.965 56.883 56.287 -0.616 0.000 0.738 251 K CB -1.626 30.395 32.500 -0.800 0.000 1.236 251 K HN 1.401 nan 8.250 nan 0.000 0.483 252 G N -0.938 107.754 108.800 -0.180 0.000 2.199 252 G HA2 -0.293 3.669 3.960 0.003 0.000 0.254 252 G HA3 -0.293 3.669 3.960 0.003 0.000 0.254 252 G C -0.185 174.673 174.900 -0.069 0.000 0.982 252 G CA 0.401 45.441 45.100 -0.101 0.000 0.632 252 G HN 0.253 nan 8.290 nan 0.000 0.529 253 Q N 0.683 120.443 119.800 -0.066 0.000 2.245 253 Q HA 0.530 4.872 4.340 0.003 0.000 0.256 253 Q C -2.609 173.396 176.000 0.008 0.000 0.942 253 Q CA -2.177 53.607 55.803 -0.032 0.000 0.896 253 Q CB 1.740 30.455 28.738 -0.038 0.000 1.272 253 Q HN 0.234 nan 8.270 nan 0.000 0.442 254 P HA 0.099 nan 4.420 nan 0.000 0.271 254 P C -0.435 176.870 177.300 0.008 0.000 1.218 254 P CA -0.084 63.019 63.100 0.005 0.000 0.780 254 P CB 0.638 32.323 31.700 -0.024 0.000 0.901 255 S N 1.775 117.500 115.700 0.041 0.000 2.572 255 S HA 0.108 4.580 4.470 0.003 0.000 0.279 255 S C 0.347 174.912 174.600 -0.057 0.000 1.341 255 S CA 0.050 58.259 58.200 0.014 0.000 1.043 255 S CB -0.123 63.151 63.200 0.123 0.000 0.887 255 S HN 0.276 nan 8.310 nan 0.000 0.516 256 K N 3.533 123.853 120.400 -0.133 0.000 2.484 256 K HA 0.307 4.629 4.320 0.003 0.000 0.226 256 K C -2.537 173.969 176.600 -0.157 0.000 1.031 256 K CA -1.943 54.258 56.287 -0.143 0.000 1.026 256 K CB 0.971 33.373 32.500 -0.163 0.000 1.412 256 K HN 0.358 nan 8.250 nan 0.000 0.492 257 P HA 0.119 nan 4.420 nan 0.000 0.276 257 P C -0.559 176.700 177.300 -0.069 0.000 1.244 257 P CA -0.445 62.597 63.100 -0.097 0.000 0.801 257 P CB 0.651 32.312 31.700 -0.066 0.000 1.006 258 F N 0.045 120.011 119.950 0.028 0.000 2.471 258 F HA 0.112 4.641 4.527 0.003 0.000 0.353 258 F C 0.773 176.661 175.800 0.147 0.000 1.113 258 F CA 0.211 58.275 58.000 0.106 0.000 1.262 258 F CB 0.335 39.426 39.000 0.152 0.000 1.146 258 F HN -0.049 nan 8.300 nan 0.000 0.578 259 V N 2.994 123.158 119.914 0.416 0.000 2.350 259 V HA 0.545 4.668 4.120 0.003 0.000 0.276 259 V C 0.404 176.715 176.094 0.361 0.000 1.028 259 V CA -0.780 61.706 62.300 0.310 0.000 0.860 259 V CB 1.055 33.022 31.823 0.240 0.000 0.990 259 V HN 0.879 nan 8.190 nan 0.000 0.453 260 G N 3.739 112.723 108.800 0.306 0.000 2.335 260 G HA2 0.558 4.520 3.960 0.003 0.000 0.314 260 G HA3 0.558 4.520 3.960 0.003 0.000 0.314 260 G C -0.899 174.090 174.900 0.147 0.000 1.129 260 G CA -0.350 44.927 45.100 0.294 0.000 0.912 260 G HN 0.528 nan 8.290 nan 0.000 0.443 261 V N 4.271 124.274 119.914 0.148 0.000 2.334 261 V HA 0.213 4.335 4.120 0.003 0.000 0.281 261 V C 0.096 176.185 176.094 -0.009 0.000 1.016 261 V CA -0.813 61.452 62.300 -0.059 0.000 0.832 261 V CB 1.253 32.880 31.823 -0.326 0.000 0.999 261 V HN 0.719 nan 8.190 nan 0.000 0.439 262 L N 5.958 127.161 121.223 -0.033 0.000 2.477 262 L HA 0.377 4.719 4.340 0.003 0.000 0.272 262 L C 0.317 177.213 176.870 0.044 0.000 1.157 262 L CA 1.352 56.175 54.840 -0.027 0.000 0.889 262 L CB 0.518 42.571 42.059 -0.011 0.000 1.158 262 L HN 0.728 nan 8.230 nan 0.000 0.473 263 S N 3.466 119.183 115.700 0.029 0.000 2.570 263 S HA 0.871 5.343 4.470 0.003 0.000 0.286 263 S C -0.739 173.998 174.600 0.229 0.000 1.099 263 S CA -0.458 57.801 58.200 0.100 0.000 0.913 263 S CB 1.837 65.036 63.200 -0.002 0.000 1.085 263 S HN 0.874 nan 8.310 nan 0.000 0.480 264 A N 1.356 124.296 122.820 0.201 0.000 2.271 264 A HA 0.781 5.104 4.320 0.003 0.000 0.317 264 A C 0.259 177.945 177.584 0.170 0.000 1.245 264 A CA -0.557 51.406 52.037 -0.124 0.000 0.857 264 A CB 0.308 19.076 19.000 -0.386 0.000 1.175 264 A HN 0.920 nan 8.150 nan 0.000 0.512 265 G N 1.354 110.187 108.800 0.056 0.000 2.448 265 G HA2 0.581 4.543 3.960 0.003 0.000 0.324 265 G HA3 0.581 4.543 3.960 0.003 0.000 0.324 265 G C -0.648 174.153 174.900 -0.165 0.000 1.203 265 G CA -0.631 44.390 45.100 -0.132 0.000 0.954 265 G HN 0.681 nan 8.290 nan 0.000 0.480 266 I N 1.757 122.277 120.570 -0.084 0.000 2.331 266 I HA 0.128 4.300 4.170 0.003 0.000 0.292 266 I C 0.200 176.283 176.117 -0.057 0.000 0.998 266 I CA -0.957 60.310 61.300 -0.054 0.000 1.267 266 I CB 1.428 39.434 38.000 0.010 0.000 1.386 266 I HN 0.321 nan 8.210 nan 0.000 0.476 267 N N 4.520 123.197 118.700 -0.038 0.000 2.411 267 N HA 0.021 4.763 4.740 0.003 0.000 0.261 267 N C 0.819 176.296 175.510 -0.055 0.000 1.248 267 N CA 0.298 53.343 53.050 -0.009 0.000 0.885 267 N CB 1.444 39.908 38.487 -0.038 0.000 1.062 267 N HN 0.783 nan 8.380 nan 0.000 0.471 268 A N 3.659 126.438 122.820 -0.069 0.000 2.067 268 A HA 0.004 4.326 4.320 0.003 0.000 0.219 268 A C 1.739 179.277 177.584 -0.076 0.000 1.158 268 A CA 1.570 53.567 52.037 -0.067 0.000 0.661 268 A CB -0.351 18.608 19.000 -0.068 0.000 0.801 268 A HN 0.735 nan 8.150 nan 0.000 0.452 269 A N -0.942 121.816 122.820 -0.104 0.000 2.275 269 A HA 0.567 4.889 4.320 0.003 0.000 0.212 269 A C 1.337 178.867 177.584 -0.090 0.000 1.201 269 A CA 0.772 52.746 52.037 -0.104 0.000 0.843 269 A CB -0.843 18.073 19.000 -0.141 0.000 0.873 269 A HN 0.727 nan 8.150 nan 0.000 0.492 270 S N 1.172 116.823 115.700 -0.082 0.000 2.481 270 S HA 0.467 4.939 4.470 0.003 0.000 0.276 270 S C -1.106 173.463 174.600 -0.051 0.000 1.247 270 S CA -1.389 56.767 58.200 -0.073 0.000 1.053 270 S CB 0.094 63.250 63.200 -0.073 0.000 0.925 270 S HN 0.094 nan 8.310 nan 0.000 0.491 271 P HA 0.033 nan 4.420 nan 0.000 0.233 271 P C -0.138 177.150 177.300 -0.020 0.000 1.167 271 P CA 0.460 63.541 63.100 -0.031 0.000 0.770 271 P CB 0.178 31.860 31.700 -0.030 0.000 0.837 272 N N 0.031 118.716 118.700 -0.026 0.000 2.546 272 N HA 0.111 4.853 4.740 0.003 0.000 0.286 272 N C 0.794 176.298 175.510 -0.010 0.000 1.259 272 N CA -0.110 52.931 53.050 -0.015 0.000 0.939 272 N CB 0.379 38.849 38.487 -0.027 0.000 1.243 272 N HN 0.215 nan 8.380 nan 0.000 0.511 273 K N 0.597 120.995 120.400 -0.002 0.000 2.097 273 K HA -0.064 4.258 4.320 0.003 0.000 0.206 273 K C 1.426 178.045 176.600 0.032 0.000 1.049 273 K CA 0.872 57.166 56.287 0.011 0.000 0.933 273 K CB 0.329 32.836 32.500 0.011 0.000 0.717 273 K HN 0.124 nan 8.250 nan 0.000 0.442 274 E N 1.043 121.264 120.200 0.036 0.000 2.047 274 E HA -0.126 4.226 4.350 0.003 0.000 0.191 274 E C 2.145 178.791 176.600 0.077 0.000 0.987 274 E CA 0.925 57.357 56.400 0.054 0.000 0.799 274 E CB -0.183 29.547 29.700 0.051 0.000 0.752 274 E HN 0.265 nan 8.360 nan 0.000 0.449 275 L N 0.592 121.862 121.223 0.080 0.000 1.989 275 L HA -0.214 4.128 4.340 0.003 0.000 0.211 275 L C 2.624 179.511 176.870 0.029 0.000 1.071 275 L CA 1.394 56.307 54.840 0.121 0.000 0.749 275 L CB -0.684 41.441 42.059 0.109 0.000 0.890 275 L HN 0.066 nan 8.230 nan 0.000 0.431 276 A N 1.183 123.993 122.820 -0.017 0.000 1.892 276 A HA -0.295 4.027 4.320 0.003 0.000 0.218 276 A C 2.290 179.893 177.584 0.032 0.000 1.188 276 A CA 2.448 54.468 52.037 -0.028 0.000 0.631 276 A CB -0.555 18.434 19.000 -0.019 0.000 0.822 276 A HN 0.501 nan 8.150 nan 0.000 0.447 277 K N -0.457 119.973 120.400 0.050 0.000 2.211 277 K HA -0.100 4.222 4.320 0.003 0.000 0.203 277 K C 1.538 178.124 176.600 -0.024 0.000 1.050 277 K CA 1.830 58.136 56.287 0.031 0.000 0.945 277 K CB -0.141 32.419 32.500 0.099 0.000 0.732 277 K HN 0.299 nan 8.250 nan 0.000 0.451 278 E N 0.082 120.325 120.200 0.072 0.000 2.072 278 E HA -0.047 4.305 4.350 0.003 0.000 0.190 278 E C 1.485 178.230 176.600 0.241 0.000 0.982 278 E CA 0.960 57.462 56.400 0.170 0.000 0.803 278 E CB -0.339 29.537 29.700 0.293 0.000 0.755 278 E HN 0.433 nan 8.360 nan 0.000 0.453 279 F N 0.327 120.224 119.950 -0.088 0.000 2.134 279 F HA -0.099 4.430 4.527 0.003 0.000 0.299 279 F C 1.656 177.421 175.800 -0.058 0.000 1.097 279 F CA 1.217 59.056 58.000 -0.268 0.000 1.264 279 F CB -0.019 38.505 39.000 -0.793 0.000 1.001 279 F HN -0.017 nan 8.300 nan 0.000 0.479 280 L N -0.259 120.891 121.223 -0.121 0.000 2.095 280 L HA -0.092 4.250 4.340 0.003 0.000 0.204 280 L C 2.330 179.002 176.870 -0.330 0.000 1.080 280 L CA 1.286 55.962 54.840 -0.273 0.000 0.759 280 L CB -0.575 41.263 42.059 -0.369 0.000 0.914 280 L HN 0.110 nan 8.230 nan 0.000 0.439 281 E N -0.197 119.782 120.200 -0.369 0.000 2.112 281 E HA -0.077 4.275 4.350 0.003 0.000 0.190 281 E C 1.359 177.942 176.600 -0.028 0.000 0.979 281 E CA 0.700 56.884 56.400 -0.361 0.000 0.814 281 E CB 0.165 29.450 29.700 -0.691 0.000 0.762 281 E HN 0.453 nan 8.360 nan 0.000 0.460 282 N N -0.992 117.701 118.700 -0.011 0.000 2.250 282 N HA 0.037 4.779 4.740 0.003 0.000 0.190 282 N C 0.648 176.044 175.510 -0.191 0.000 1.116 282 N CA 0.471 53.501 53.050 -0.034 0.000 0.881 282 N CB 0.563 39.045 38.487 -0.008 0.000 1.006 282 N HN 0.171 nan 8.380 nan 0.000 0.491 283 Y N -0.189 120.017 120.300 -0.157 0.000 2.673 283 Y HA 0.206 4.758 4.550 0.003 0.000 0.278 283 Y C 1.846 177.560 175.900 -0.310 0.000 1.127 283 Y CA -0.142 57.830 58.100 -0.215 0.000 1.261 283 Y CB -0.110 38.201 38.460 -0.248 0.000 1.412 283 Y HN -0.138 nan 8.280 nan 0.000 0.496 284 L N -0.064 120.971 121.223 -0.312 0.000 2.102 284 L HA 0.147 4.489 4.340 0.003 0.000 0.202 284 L C 0.806 177.615 176.870 -0.102 0.000 1.076 284 L CA 1.623 56.311 54.840 -0.253 0.000 0.761 284 L CB -0.421 41.457 42.059 -0.301 0.000 0.921 284 L HN 0.097 nan 8.230 nan 0.000 0.444 285 L N 1.384 122.582 121.223 -0.041 0.000 2.672 285 L HA 0.177 4.519 4.340 0.003 0.000 0.238 285 L C -0.152 176.730 176.870 0.019 0.000 1.392 285 L CA -0.124 54.737 54.840 0.035 0.000 1.238 285 L CB -1.274 40.886 42.059 0.169 0.000 1.548 285 L HN 0.391 nan 8.230 nan 0.000 0.423 286 T N -6.631 107.892 114.554 -0.051 0.000 2.901 286 T HA 0.293 4.645 4.350 0.003 0.000 0.293 286 T C 0.580 175.199 174.700 -0.135 0.000 1.084 286 T CA -0.863 61.197 62.100 -0.067 0.000 1.008 286 T CB 2.011 70.831 68.868 -0.080 0.000 1.170 286 T HN -0.081 nan 8.240 nan 0.000 0.509 287 D N 0.692 121.022 120.400 -0.117 0.000 2.116 287 D HA -0.098 4.544 4.640 0.003 0.000 0.193 287 D C 1.797 177.907 176.300 -0.318 0.000 0.998 287 D CA 1.729 55.611 54.000 -0.196 0.000 0.836 287 D CB -0.082 40.699 40.800 -0.032 0.000 0.951 287 D HN 0.779 nan 8.370 nan 0.000 0.449 288 E N -0.164 119.930 120.200 -0.176 0.000 2.152 288 E HA 0.027 4.379 4.350 0.003 0.000 0.192 288 E C 2.163 178.672 176.600 -0.152 0.000 0.983 288 E CA 1.037 57.353 56.400 -0.140 0.000 0.818 288 E CB -0.499 29.158 29.700 -0.071 0.000 0.758 288 E HN 0.293 nan 8.360 nan 0.000 0.467 289 G N 1.164 109.873 108.800 -0.152 0.000 2.453 289 G HA2 -0.237 3.725 3.960 0.003 0.000 0.215 289 G HA3 -0.237 3.725 3.960 0.003 0.000 0.215 289 G C 1.532 176.335 174.900 -0.163 0.000 1.201 289 G CA 0.698 45.723 45.100 -0.125 0.000 0.784 289 G HN 0.136 nan 8.290 nan 0.000 0.545 290 L N 0.255 121.321 121.223 -0.262 0.000 2.093 290 L HA -0.022 4.320 4.340 0.003 0.000 0.208 290 L C 2.742 179.405 176.870 -0.346 0.000 1.085 290 L CA 1.364 56.032 54.840 -0.287 0.000 0.755 290 L CB -0.430 41.440 42.059 -0.316 0.000 0.904 290 L HN 0.401 nan 8.230 nan 0.000 0.435 291 E N 0.765 120.629 120.200 -0.560 0.000 2.049 291 E HA -0.292 4.060 4.350 0.003 0.000 0.198 291 E C 2.239 178.791 176.600 -0.080 0.000 1.007 291 E CA 1.513 57.751 56.400 -0.270 0.000 0.809 291 E CB -0.045 29.531 29.700 -0.207 0.000 0.749 291 E HN 0.440 nan 8.360 nan 0.000 0.450 292 A N 0.471 123.237 122.820 -0.088 0.000 1.908 292 A HA -0.174 4.148 4.320 0.003 0.000 0.218 292 A C 2.425 179.989 177.584 -0.033 0.000 1.181 292 A CA 1.739 53.753 52.037 -0.039 0.000 0.627 292 A CB -0.719 18.267 19.000 -0.024 0.000 0.818 292 A HN 0.258 nan 8.150 nan 0.000 0.445 293 V N 0.232 120.119 119.914 -0.046 0.000 2.358 293 V HA -0.227 3.895 4.120 0.003 0.000 0.246 293 V C 2.353 178.438 176.094 -0.015 0.000 1.047 293 V CA 2.255 64.530 62.300 -0.042 0.000 1.035 293 V CB -1.050 30.739 31.823 -0.058 0.000 0.658 293 V HN 0.713 nan 8.190 nan 0.000 0.452 294 N N 0.156 118.870 118.700 0.024 0.000 2.120 294 N HA -0.177 4.565 4.740 0.003 0.000 0.188 294 N C 1.794 177.341 175.510 0.062 0.000 1.024 294 N CA 1.290 54.390 53.050 0.083 0.000 0.852 294 N CB -0.145 38.469 38.487 0.211 0.000 1.003 294 N HN 0.371 nan 8.380 nan 0.000 0.424 295 K N -0.256 120.171 120.400 0.045 0.000 2.209 295 K HA -0.139 4.183 4.320 0.003 0.000 0.204 295 K C 1.196 177.798 176.600 0.003 0.000 1.048 295 K CA 1.240 57.545 56.287 0.030 0.000 0.940 295 K CB -0.038 32.475 32.500 0.022 0.000 0.729 295 K HN 0.254 nan 8.250 nan 0.000 0.451 296 D N 0.121 120.509 120.400 -0.021 0.000 2.106 296 D HA -0.010 4.632 4.640 0.003 0.000 0.203 296 D C -0.265 176.011 176.300 -0.040 0.000 0.977 296 D CA 1.265 55.231 54.000 -0.057 0.000 0.844 296 D CB 0.406 41.140 40.800 -0.110 0.000 1.002 296 D HN -0.185 nan 8.370 nan 0.000 0.461 297 K N -0.176 120.209 120.400 -0.025 0.000 2.468 297 K HA 0.419 4.741 4.320 0.003 0.000 0.252 297 K C -2.633 173.982 176.600 0.025 0.000 0.932 297 K CA -2.234 54.052 56.287 -0.001 0.000 0.794 297 K CB 2.548 35.039 32.500 -0.015 0.000 1.241 297 K HN -0.096 nan 8.250 nan 0.000 0.428 298 P HA 0.040 nan 4.420 nan 0.000 0.267 298 P C 0.084 177.415 177.300 0.052 0.000 1.205 298 P CA 0.105 63.250 63.100 0.075 0.000 0.765 298 P CB 0.650 32.414 31.700 0.107 0.000 0.828 299 L N 2.050 123.312 121.223 0.064 0.000 2.418 299 L HA 0.130 4.472 4.340 0.003 0.000 0.218 299 L C 1.719 178.609 176.870 0.034 0.000 1.125 299 L CA 1.140 56.006 54.840 0.042 0.000 0.835 299 L CB -0.714 41.385 42.059 0.066 0.000 0.953 299 L HN 0.723 nan 8.230 nan 0.000 0.454 300 G N 0.070 108.905 108.800 0.058 0.000 2.520 300 G HA2 -0.256 3.707 3.960 0.003 0.000 0.248 300 G HA3 -0.256 3.707 3.960 0.003 0.000 0.248 300 G C 0.016 174.962 174.900 0.077 0.000 1.161 300 G CA -0.269 44.866 45.100 0.059 0.000 0.946 300 G HN 0.474 nan 8.290 nan 0.000 0.565 301 A N -0.121 122.737 122.820 0.063 0.000 2.371 301 A HA 0.744 5.066 4.320 0.003 0.000 0.257 301 A C 0.687 178.303 177.584 0.053 0.000 1.089 301 A CA 0.696 52.764 52.037 0.052 0.000 0.794 301 A CB 0.589 19.612 19.000 0.039 0.000 1.029 301 A HN 2.289 nan 8.150 nan 0.000 0.488 302 V N -1.154 118.803 119.914 0.072 0.000 2.815 302 V HA 0.759 4.881 4.120 0.003 0.000 0.314 302 V C 0.919 177.077 176.094 0.108 0.000 1.064 302 V CA -0.126 62.237 62.300 0.104 0.000 0.952 302 V CB 0.988 32.929 31.823 0.197 0.000 1.020 302 V HN 1.311 nan 8.190 nan 0.000 0.439 303 A N 2.622 125.473 122.820 0.052 0.000 1.968 303 A HA 0.149 4.471 4.320 0.003 0.000 0.217 303 A C 1.118 178.746 177.584 0.073 0.000 1.169 303 A CA 0.904 52.944 52.037 0.005 0.000 0.638 303 A CB -0.459 18.446 19.000 -0.158 0.000 0.812 303 A HN 1.006 nan 8.150 nan 0.000 0.446 304 L N 0.494 121.753 121.223 0.060 0.000 2.418 304 L HA 0.117 4.459 4.340 0.003 0.000 0.274 304 L C 1.526 178.433 176.870 0.061 0.000 1.135 304 L CA 0.196 55.047 54.840 0.019 0.000 0.870 304 L CB 0.382 42.465 42.059 0.040 0.000 1.154 304 L HN 0.374 nan 8.230 nan 0.000 0.462 305 K N 2.290 122.621 120.400 -0.115 0.000 2.026 305 K HA -0.149 4.173 4.320 0.003 0.000 0.208 305 K C 1.567 178.153 176.600 -0.022 0.000 1.048 305 K CA 1.830 57.986 56.287 -0.218 0.000 0.929 305 K CB 0.104 32.348 32.500 -0.427 0.000 0.713 305 K HN 0.853 nan 8.250 nan 0.000 0.439 306 S N 0.454 116.153 115.700 -0.002 0.000 2.359 306 S HA -0.210 4.262 4.470 0.003 0.000 0.222 306 S C 1.780 176.452 174.600 0.121 0.000 1.038 306 S CA 1.644 59.874 58.200 0.050 0.000 1.051 306 S CB -0.711 62.519 63.200 0.049 0.000 0.944 306 S HN 0.458 nan 8.310 nan 0.000 0.433 307 Y N 2.184 122.493 120.300 0.015 0.000 2.439 307 Y HA -0.015 4.537 4.550 0.003 0.000 0.292 307 Y C 2.290 178.225 175.900 0.057 0.000 1.130 307 Y CA 1.202 59.320 58.100 0.030 0.000 1.254 307 Y CB -0.342 38.132 38.460 0.023 0.000 1.000 307 Y HN 0.214 nan 8.280 nan 0.000 0.554 308 E N 0.664 120.903 120.200 0.065 0.000 2.072 308 E HA -0.186 4.166 4.350 0.003 0.000 0.191 308 E C 1.863 178.462 176.600 -0.002 0.000 0.985 308 E CA 1.859 58.285 56.400 0.043 0.000 0.801 308 E CB -0.181 29.676 29.700 0.262 0.000 0.750 308 E HN 0.587 nan 8.360 nan 0.000 0.452 309 E N 0.107 120.326 120.200 0.031 0.000 2.110 309 E HA -0.195 4.157 4.350 0.003 0.000 0.193 309 E C 1.953 178.533 176.600 -0.034 0.000 0.988 309 E CA 1.195 57.605 56.400 0.016 0.000 0.804 309 E CB -0.083 29.635 29.700 0.031 0.000 0.745 309 E HN 0.385 nan 8.360 nan 0.000 0.458 310 E N 0.372 120.525 120.200 -0.077 0.000 2.152 310 E HA -0.132 4.221 4.350 0.003 0.000 0.192 310 E C 1.897 178.392 176.600 -0.175 0.000 0.983 310 E CA 0.478 56.815 56.400 -0.106 0.000 0.818 310 E CB 0.137 29.793 29.700 -0.074 0.000 0.758 310 E HN 0.234 nan 8.360 nan 0.000 0.467 311 L N 0.080 121.135 121.223 -0.280 0.000 2.313 311 L HA 0.011 4.353 4.340 0.003 0.000 0.214 311 L C 2.384 179.191 176.870 -0.104 0.000 1.119 311 L CA 0.532 55.233 54.840 -0.233 0.000 0.809 311 L CB -0.177 41.699 42.059 -0.306 0.000 0.933 311 L HN 0.164 nan 8.230 nan 0.000 0.449 312 A N 0.107 122.884 122.820 -0.072 0.000 2.125 312 A HA -0.187 4.135 4.320 0.003 0.000 0.219 312 A C 2.133 179.696 177.584 -0.036 0.000 1.156 312 A CA 1.199 53.217 52.037 -0.031 0.000 0.671 312 A CB -0.299 18.698 19.000 -0.004 0.000 0.794 312 A HN 0.317 nan 8.150 nan 0.000 0.459 313 K N 0.039 120.410 120.400 -0.047 0.000 2.442 313 K HA -0.077 4.245 4.320 0.003 0.000 0.198 313 K C 0.070 176.636 176.600 -0.057 0.000 1.042 313 K CA 0.601 56.861 56.287 -0.046 0.000 0.958 313 K CB 0.018 32.492 32.500 -0.042 0.000 0.766 313 K HN 0.385 nan 8.250 nan 0.000 0.474 314 D N 0.822 121.185 120.400 -0.062 0.000 2.316 314 D HA 0.038 4.680 4.640 0.003 0.000 0.245 314 D C -1.703 174.545 176.300 -0.087 0.000 1.171 314 D CA -2.471 51.479 54.000 -0.084 0.000 0.856 314 D CB 1.412 42.168 40.800 -0.072 0.000 1.090 314 D HN -0.091 nan 8.370 nan 0.000 0.476 315 P HA -0.074 nan 4.420 nan 0.000 0.226 315 P C 1.026 178.258 177.300 -0.114 0.000 1.153 315 P CA 0.657 63.698 63.100 -0.098 0.000 0.777 315 P CB 0.547 32.182 31.700 -0.108 0.000 0.794 316 R N -0.262 120.113 120.500 -0.209 0.000 2.062 316 R HA 0.031 4.373 4.340 0.003 0.000 0.229 316 R C 2.545 178.850 176.300 0.009 0.000 1.128 316 R CA 1.098 57.017 56.100 -0.302 0.000 0.960 316 R CB -0.800 28.985 30.300 -0.858 0.000 0.855 316 R HN 0.222 nan 8.270 nan 0.000 0.432 317 I N 0.870 121.481 120.570 0.069 0.000 2.315 317 I HA -0.204 3.968 4.170 0.003 0.000 0.248 317 I C 2.608 178.778 176.117 0.088 0.000 1.117 317 I CA 1.061 62.467 61.300 0.177 0.000 1.404 317 I CB -0.383 37.687 38.000 0.117 0.000 1.071 317 I HN 0.173 nan 8.210 nan 0.000 0.419 318 A N 0.772 123.609 122.820 0.028 0.000 1.940 318 A HA -0.181 4.141 4.320 0.003 0.000 0.219 318 A C 2.488 180.081 177.584 0.015 0.000 1.176 318 A CA 1.995 54.038 52.037 0.010 0.000 0.631 318 A CB -0.718 18.276 19.000 -0.010 0.000 0.814 318 A HN 0.444 nan 8.150 nan 0.000 0.446 319 A N -1.562 121.276 122.820 0.031 0.000 1.970 319 A HA 0.046 4.368 4.320 0.003 0.000 0.216 319 A C 2.235 179.853 177.584 0.058 0.000 1.170 319 A CA 1.889 53.948 52.037 0.036 0.000 0.645 319 A CB -0.933 18.093 19.000 0.044 0.000 0.816 319 A HN 0.395 nan 8.150 nan 0.000 0.447 320 T N -0.235 114.386 114.554 0.111 0.000 2.746 320 T HA -0.157 4.195 4.350 0.003 0.000 0.267 320 T C 1.897 176.623 174.700 0.043 0.000 1.039 320 T CA 1.932 64.097 62.100 0.109 0.000 1.142 320 T CB -0.241 68.729 68.868 0.169 0.000 0.866 320 T HN 0.410 nan 8.240 nan 0.000 0.444 321 M N 1.099 120.710 119.600 0.017 0.000 2.319 321 M HA 0.042 4.524 4.480 0.003 0.000 0.265 321 M C 1.813 178.058 176.300 -0.092 0.000 1.068 321 M CA 1.274 56.547 55.300 -0.046 0.000 1.118 321 M CB -0.328 32.222 32.600 -0.084 0.000 1.395 321 M HN -0.063 nan 8.290 nan 0.000 0.435 322 E N 0.259 120.423 120.200 -0.059 0.000 2.046 322 E HA -0.108 4.244 4.350 0.003 0.000 0.190 322 E C 1.866 178.413 176.600 -0.088 0.000 0.982 322 E CA 0.968 57.324 56.400 -0.074 0.000 0.800 322 E CB -0.679 28.996 29.700 -0.042 0.000 0.756 322 E HN 0.566 nan 8.360 nan 0.000 0.449 323 N N 0.984 119.653 118.700 -0.051 0.000 2.120 323 N HA -0.124 4.618 4.740 0.003 0.000 0.188 323 N C 1.751 177.217 175.510 -0.072 0.000 1.024 323 N CA 1.444 54.466 53.050 -0.046 0.000 0.852 323 N CB -0.212 38.270 38.487 -0.008 0.000 1.003 323 N HN 0.120 nan 8.380 nan 0.000 0.424 324 A N 0.992 123.772 122.820 -0.068 0.000 2.015 324 A HA -0.125 4.197 4.320 0.003 0.000 0.219 324 A C 2.118 179.501 177.584 -0.334 0.000 1.163 324 A CA 1.093 53.083 52.037 -0.078 0.000 0.646 324 A CB -0.388 18.640 19.000 0.047 0.000 0.806 324 A HN 0.336 nan 8.150 nan 0.000 0.448 325 Q N -0.816 118.718 119.800 -0.443 0.000 2.245 325 Q HA -0.034 4.308 4.340 0.003 0.000 0.201 325 Q C 1.476 177.235 176.000 -0.401 0.000 0.955 325 Q CA 1.144 56.535 55.803 -0.686 0.000 0.870 325 Q CB 0.012 28.457 28.738 -0.488 0.000 0.945 325 Q HN 0.617 nan 8.270 nan 0.000 0.461 326 K N -0.410 119.850 120.400 -0.234 0.000 2.393 326 K HA 0.104 4.426 4.320 0.003 0.000 0.193 326 K C 0.735 177.267 176.600 -0.113 0.000 1.026 326 K CA 0.066 56.266 56.287 -0.145 0.000 1.064 326 K CB 0.768 33.209 32.500 -0.098 0.000 0.833 326 K HN 0.076 nan 8.250 nan 0.000 0.521 327 G N 0.926 109.655 108.800 -0.118 0.000 2.525 327 G HA2 0.106 4.068 3.960 0.003 0.000 0.287 327 G HA3 0.106 4.068 3.960 0.003 0.000 0.287 327 G C -1.159 173.727 174.900 -0.024 0.000 1.350 327 G CA -0.396 44.665 45.100 -0.065 0.000 1.039 327 G HN 0.094 nan 8.290 nan 0.000 0.513 328 E N -0.702 119.510 120.200 0.021 0.000 2.151 328 E HA 0.344 4.696 4.350 0.003 0.000 0.275 328 E C -0.367 176.373 176.600 0.232 0.000 0.936 328 E CA -0.620 55.842 56.400 0.104 0.000 0.777 328 E CB 1.027 30.783 29.700 0.095 0.000 1.108 328 E HN 0.261 nan 8.360 nan 0.000 0.401 329 I N 4.817 125.522 120.570 0.225 0.000 2.587 329 I HA 0.008 4.180 4.170 0.003 0.000 0.284 329 I C 0.935 177.287 176.117 0.391 0.000 1.134 329 I CA 0.372 61.834 61.300 0.269 0.000 1.410 329 I CB 0.395 38.477 38.000 0.137 0.000 1.392 329 I HN 0.544 nan 8.210 nan 0.000 0.545 330 M N 9.131 129.018 119.600 0.477 0.000 2.303 330 M HA 0.150 4.632 4.480 0.003 0.000 0.350 330 M C -2.172 174.195 176.300 0.112 0.000 1.518 330 M CA -1.227 54.226 55.300 0.256 0.000 1.070 330 M CB 0.388 33.060 32.600 0.119 0.000 1.910 330 M HN 0.214 nan 8.290 nan 0.000 0.458 331 P HA -0.015 nan 4.420 nan 0.000 0.264 331 P C -0.577 176.567 177.300 -0.259 0.000 1.183 331 P CA 0.221 63.079 63.100 -0.404 0.000 0.763 331 P CB 0.354 31.642 31.700 -0.686 0.000 0.807 332 N N 2.833 121.461 118.700 -0.120 0.000 2.353 332 N HA -0.007 4.735 4.740 0.003 0.000 0.185 332 N C 0.636 176.146 175.510 -0.000 0.000 1.098 332 N CA 0.159 53.196 53.050 -0.023 0.000 0.872 332 N CB -0.859 37.724 38.487 0.160 0.000 0.970 332 N HN 0.416 nan 8.380 nan 0.000 0.467 333 I N -2.371 118.138 120.570 -0.100 0.000 2.882 333 I HA 0.226 4.398 4.170 0.003 0.000 0.286 333 I C -1.271 174.783 176.117 -0.104 0.000 1.139 333 I CA -1.650 59.606 61.300 -0.073 0.000 1.379 333 I CB 0.308 38.155 38.000 -0.254 0.000 1.410 333 I HN -0.245 nan 8.210 nan 0.000 0.594 334 P HA -0.118 nan 4.420 nan 0.000 0.223 334 P C 1.016 178.287 177.300 -0.047 0.000 1.151 334 P CA 1.192 64.272 63.100 -0.032 0.000 0.787 334 P CB 0.111 31.811 31.700 0.000 0.000 0.788 335 Q N -1.379 118.340 119.800 -0.135 0.000 2.541 335 Q HA 0.000 4.342 4.340 0.003 0.000 0.215 335 Q C 1.976 178.016 176.000 0.067 0.000 0.977 335 Q CA 0.765 56.511 55.803 -0.094 0.000 0.934 335 Q CB -0.666 27.876 28.738 -0.326 0.000 0.988 335 Q HN 0.141 nan 8.270 nan 0.000 0.521 336 M N -0.836 118.754 119.600 -0.016 0.000 2.349 336 M HA -0.045 4.437 4.480 0.003 0.000 0.266 336 M C 1.572 177.872 176.300 -0.000 0.000 1.076 336 M CA 1.136 56.406 55.300 -0.050 0.000 1.126 336 M CB 0.040 32.517 32.600 -0.206 0.000 1.392 336 M HN 0.039 nan 8.290 nan 0.000 0.440 337 S N 0.467 116.242 115.700 0.125 0.000 2.370 337 S HA -0.152 4.320 4.470 0.003 0.000 0.226 337 S C 2.085 176.840 174.600 0.258 0.000 1.033 337 S CA 1.360 59.696 58.200 0.227 0.000 1.011 337 S CB -0.856 62.424 63.200 0.134 0.000 0.852 337 S HN 0.651 nan 8.310 nan 0.000 0.457 338 A N 1.223 124.177 122.820 0.224 0.000 1.877 338 A HA -0.041 4.281 4.320 0.003 0.000 0.216 338 A C 1.908 179.659 177.584 0.277 0.000 1.186 338 A CA 1.422 53.640 52.037 0.301 0.000 0.620 338 A CB -0.958 18.191 19.000 0.248 0.000 0.822 338 A HN 0.480 nan 8.150 nan 0.000 0.443 339 F N -0.733 119.215 119.950 -0.003 0.000 2.126 339 F HA -0.232 4.297 4.527 0.003 0.000 0.299 339 F C 2.001 177.681 175.800 -0.200 0.000 1.096 339 F CA 1.818 59.683 58.000 -0.226 0.000 1.255 339 F CB -0.377 38.328 39.000 -0.491 0.000 0.997 339 F HN 0.437 nan 8.300 nan 0.000 0.479 340 W N -0.960 120.430 121.300 0.150 0.000 2.355 340 W HA -0.237 4.426 4.660 0.004 0.000 0.309 340 W C 2.499 179.016 176.519 -0.003 0.000 1.206 340 W CA 1.243 58.618 57.345 0.048 0.000 1.284 340 W CB -0.968 28.548 29.460 0.092 0.000 1.145 340 W HN 0.278 nan 8.180 nan 0.000 0.502 341 Y N 0.317 120.729 120.300 0.188 0.000 2.373 341 Y HA 0.127 4.679 4.550 0.004 0.000 0.293 341 Y C 2.036 177.951 175.900 0.025 0.000 1.129 341 Y CA 1.244 59.403 58.100 0.098 0.000 1.226 341 Y CB -0.886 37.624 38.460 0.082 0.000 1.000 341 Y HN -0.113 nan 8.280 nan 0.000 0.549 342 A N 0.199 122.666 122.820 -0.588 0.000 1.903 342 A HA 0.022 4.344 4.320 0.003 0.000 0.213 342 A C 2.182 179.518 177.584 -0.414 0.000 1.185 342 A CA 1.385 53.010 52.037 -0.688 0.000 0.628 342 A CB -1.079 17.660 19.000 -0.435 0.000 0.830 342 A HN 0.312 nan 8.150 nan 0.000 0.446 343 V N 0.930 120.598 119.914 -0.411 0.000 2.548 343 V HA -0.210 3.912 4.120 0.003 0.000 0.249 343 V C 2.671 178.690 176.094 -0.124 0.000 1.055 343 V CA 2.208 64.311 62.300 -0.329 0.000 1.065 343 V CB -0.879 30.581 31.823 -0.605 0.000 0.681 343 V HN 0.776 nan 8.190 nan 0.000 0.462 344 R N 1.198 121.658 120.500 -0.068 0.000 2.073 344 R HA -0.152 4.190 4.340 0.003 0.000 0.234 344 R C 2.025 178.313 176.300 -0.020 0.000 1.134 344 R CA 2.564 58.679 56.100 0.026 0.000 0.952 344 R CB -1.479 28.875 30.300 0.090 0.000 0.850 344 R HN 0.420 nan 8.270 nan 0.000 0.433 345 T N 0.450 114.943 114.554 -0.101 0.000 2.821 345 T HA 0.014 4.366 4.350 0.003 0.000 0.267 345 T C 1.918 176.571 174.700 -0.078 0.000 1.046 345 T CA 1.354 63.397 62.100 -0.094 0.000 1.139 345 T CB -0.502 68.266 68.868 -0.167 0.000 0.871 345 T HN 0.464 nan 8.240 nan 0.000 0.454 346 A N 1.114 123.871 122.820 -0.104 0.000 1.902 346 A HA -0.052 4.270 4.320 0.003 0.000 0.217 346 A C 2.580 180.145 177.584 -0.032 0.000 1.181 346 A CA 1.411 53.403 52.037 -0.074 0.000 0.623 346 A CB -0.997 17.946 19.000 -0.095 0.000 0.818 346 A HN 0.360 nan 8.150 nan 0.000 0.443 347 V N -0.387 119.522 119.914 -0.008 0.000 2.379 347 V HA -0.208 3.914 4.120 0.003 0.000 0.245 347 V C 2.373 178.474 176.094 0.012 0.000 1.044 347 V CA 1.827 64.140 62.300 0.021 0.000 1.036 347 V CB -0.693 31.173 31.823 0.071 0.000 0.664 347 V HN 0.486 nan 8.190 nan 0.000 0.453 348 I N 0.867 121.443 120.570 0.011 0.000 2.208 348 I HA -0.203 3.969 4.170 0.003 0.000 0.245 348 I C 2.222 178.336 176.117 -0.004 0.000 1.097 348 I CA 1.559 62.864 61.300 0.007 0.000 1.363 348 I CB -0.667 37.340 38.000 0.012 0.000 1.051 348 I HN 0.300 nan 8.210 nan 0.000 0.413 349 N N 0.337 119.030 118.700 -0.011 0.000 2.216 349 N HA -0.043 4.699 4.740 0.003 0.000 0.183 349 N C 1.885 177.387 175.510 -0.014 0.000 1.017 349 N CA 1.369 54.411 53.050 -0.013 0.000 0.861 349 N CB -0.391 38.084 38.487 -0.019 0.000 0.986 349 N HN 0.386 nan 8.380 nan 0.000 0.428 350 A N 0.786 123.597 122.820 -0.015 0.000 1.898 350 A HA 0.080 4.402 4.320 0.003 0.000 0.216 350 A C 2.305 179.879 177.584 -0.016 0.000 1.181 350 A CA 1.775 53.803 52.037 -0.015 0.000 0.620 350 A CB -0.743 18.248 19.000 -0.015 0.000 0.819 350 A HN 0.291 nan 8.150 nan 0.000 0.442 351 A N 0.193 123.004 122.820 -0.015 0.000 1.930 351 A HA -0.032 4.290 4.320 0.003 0.000 0.217 351 A C 2.358 179.930 177.584 -0.020 0.000 1.175 351 A CA 2.049 54.074 52.037 -0.020 0.000 0.627 351 A CB -0.766 18.222 19.000 -0.019 0.000 0.815 351 A HN 0.990 nan 8.150 nan 0.000 0.443 352 S N -2.070 113.620 115.700 -0.016 0.000 2.603 352 S HA 0.369 4.841 4.470 0.003 0.000 0.220 352 S C 1.485 176.076 174.600 -0.014 0.000 0.967 352 S CA 1.070 59.262 58.200 -0.015 0.000 0.920 352 S CB -0.203 62.991 63.200 -0.010 0.000 0.773 352 S HN 1.871 nan 8.310 nan 0.000 0.529 353 G N 1.988 110.779 108.800 -0.015 0.000 2.205 353 G HA2 -0.395 3.567 3.960 0.003 0.000 0.261 353 G HA3 -0.395 3.567 3.960 0.003 0.000 0.261 353 G C 0.879 175.773 174.900 -0.011 0.000 0.980 353 G CA 0.423 45.515 45.100 -0.014 0.000 0.632 353 G HN 0.548 nan 8.290 nan 0.000 0.533 354 R N 0.221 120.715 120.500 -0.010 0.000 2.211 354 R HA 0.038 4.380 4.340 0.003 0.000 0.240 354 R C 1.119 177.414 176.300 -0.008 0.000 1.144 354 R CA 2.069 58.164 56.100 -0.007 0.000 0.992 354 R CB -0.010 30.287 30.300 -0.006 0.000 0.869 354 R HN 0.588 nan 8.270 nan 0.000 0.462 355 Q N -1.193 118.601 119.800 -0.010 0.000 2.472 355 Q HA 0.143 4.486 4.340 0.003 0.000 0.281 355 Q C -1.206 174.787 176.000 -0.012 0.000 0.997 355 Q CA -0.629 55.168 55.803 -0.011 0.000 0.828 355 Q CB 1.987 30.717 28.738 -0.014 0.000 1.443 355 Q HN 0.188 nan 8.270 nan 0.000 0.390 356 T N -1.964 112.584 114.554 -0.010 0.000 2.788 356 T HA 0.230 4.582 4.350 0.003 0.000 0.287 356 T C 1.228 175.921 174.700 -0.011 0.000 1.007 356 T CA -0.450 61.645 62.100 -0.009 0.000 1.005 356 T CB 0.676 69.540 68.868 -0.006 0.000 1.012 356 T HN 0.356 nan 8.240 nan 0.000 0.530 357 V N 1.400 121.308 119.914 -0.010 0.000 2.295 357 V HA -0.159 3.963 4.120 0.003 0.000 0.246 357 V C 2.581 178.668 176.094 -0.012 0.000 1.049 357 V CA 2.211 64.504 62.300 -0.012 0.000 1.024 357 V CB -0.784 31.035 31.823 -0.007 0.000 0.648 357 V HN 0.902 nan 8.190 nan 0.000 0.447 358 D N 0.518 120.914 120.400 -0.007 0.000 2.144 358 D HA -0.146 4.496 4.640 0.003 0.000 0.199 358 D C 2.164 178.458 176.300 -0.010 0.000 0.984 358 D CA 1.683 55.679 54.000 -0.007 0.000 0.834 358 D CB -0.097 40.701 40.800 -0.002 0.000 0.955 358 D HN 0.497 nan 8.370 nan 0.000 0.465 359 A N 1.301 124.115 122.820 -0.010 0.000 1.898 359 A HA 0.138 4.460 4.320 0.003 0.000 0.214 359 A C 2.359 179.932 177.584 -0.018 0.000 1.183 359 A CA 1.557 53.587 52.037 -0.011 0.000 0.622 359 A CB -0.480 18.515 19.000 -0.009 0.000 0.824 359 A HN 0.225 nan 8.150 nan 0.000 0.444 360 A N -0.262 122.544 122.820 -0.022 0.000 1.930 360 A HA 0.022 4.344 4.320 0.003 0.000 0.217 360 A C 2.125 179.683 177.584 -0.044 0.000 1.175 360 A CA 1.414 53.431 52.037 -0.033 0.000 0.627 360 A CB -0.497 18.485 19.000 -0.031 0.000 0.815 360 A HN 0.452 nan 8.150 nan 0.000 0.443 361 L N -1.178 120.024 121.223 -0.036 0.000 2.131 361 L HA -0.051 4.291 4.340 0.003 0.000 0.206 361 L C 3.007 179.855 176.870 -0.038 0.000 1.087 361 L CA 0.791 55.607 54.840 -0.041 0.000 0.767 361 L CB -0.440 41.601 42.059 -0.030 0.000 0.917 361 L HN 0.416 nan 8.230 nan 0.000 0.441 362 A N 0.136 122.940 122.820 -0.026 0.000 1.930 362 A HA -0.062 4.260 4.320 0.003 0.000 0.217 362 A C 2.369 179.942 177.584 -0.019 0.000 1.175 362 A CA 1.526 53.553 52.037 -0.018 0.000 0.627 362 A CB -0.458 18.536 19.000 -0.009 0.000 0.815 362 A HN 0.365 nan 8.150 nan 0.000 0.443 363 A N -0.793 122.011 122.820 -0.026 0.000 2.169 363 A HA 0.466 4.788 4.320 0.003 0.000 0.212 363 A C 2.180 179.733 177.584 -0.053 0.000 1.153 363 A CA 1.226 53.246 52.037 -0.028 0.000 0.756 363 A CB -0.510 18.475 19.000 -0.025 0.000 0.813 363 A HN 0.803 nan 8.150 nan 0.000 0.471 364 A N -0.730 122.046 122.820 -0.074 0.000 1.930 364 A HA -0.103 4.219 4.320 0.003 0.000 0.215 364 A C 2.031 179.561 177.584 -0.090 0.000 1.176 364 A CA 1.333 53.298 52.037 -0.120 0.000 0.632 364 A CB -0.405 18.509 19.000 -0.144 0.000 0.819 364 A HN 0.534 nan 8.150 nan 0.000 0.445 365 Q N -0.372 119.397 119.800 -0.052 0.000 2.291 365 Q HA -0.138 4.205 4.340 0.003 0.000 0.205 365 Q C 2.188 178.196 176.000 0.015 0.000 0.970 365 Q CA 1.791 57.584 55.803 -0.017 0.000 0.876 365 Q CB -0.166 28.567 28.738 -0.007 0.000 0.935 365 Q HN 0.913 nan 8.270 nan 0.000 0.455 366 T N -1.864 112.695 114.554 0.009 0.000 2.814 366 T HA -0.044 4.308 4.350 0.003 0.000 0.254 366 T C 1.487 176.216 174.700 0.048 0.000 1.037 366 T CA 1.042 63.161 62.100 0.030 0.000 1.143 366 T CB -0.282 68.600 68.868 0.024 0.000 0.866 366 T HN 0.113 nan 8.240 nan 0.000 0.431 367 N N 2.566 121.282 118.700 0.026 0.000 2.149 367 N HA 0.059 4.802 4.740 0.003 0.000 0.188 367 N C 2.116 177.713 175.510 0.144 0.000 1.019 367 N CA 1.611 54.705 53.050 0.074 0.000 0.857 367 N CB -0.788 37.660 38.487 -0.064 0.000 0.997 367 N HN 0.664 nan 8.380 nan 0.000 0.426 368 A N 0.240 123.103 122.820 0.071 0.000 1.930 368 A HA 0.240 4.562 4.320 0.003 0.000 0.215 368 A C 2.201 179.888 177.584 0.173 0.000 1.176 368 A CA 1.506 53.618 52.037 0.126 0.000 0.632 368 A CB -0.591 18.439 19.000 0.051 0.000 0.819 368 A HN 0.294 nan 8.150 nan 0.000 0.445 369 A N -0.596 122.307 122.820 0.139 0.000 2.021 369 A HA 0.417 4.739 4.320 0.003 0.000 0.216 369 A C 2.238 179.891 177.584 0.116 0.000 1.163 369 A CA 1.375 53.498 52.037 0.142 0.000 0.676 369 A CB -0.530 18.544 19.000 0.122 0.000 0.818 369 A HN 0.887 nan 8.150 nan 0.000 0.453 370 A N -1.451 121.435 122.820 0.110 0.000 2.123 370 A HA 0.183 4.505 4.320 0.003 0.000 0.214 370 A C 1.810 179.455 177.584 0.102 0.000 1.152 370 A CA 0.885 52.980 52.037 0.097 0.000 0.728 370 A CB -0.283 18.770 19.000 0.089 0.000 0.814 370 A HN 0.339 nan 8.150 nan 0.000 0.464 371 M N -0.324 119.357 119.600 0.135 0.000 2.619 371 M HA 0.115 4.597 4.480 0.003 0.000 0.251 371 M C 2.081 178.429 176.300 0.081 0.000 1.106 371 M CA 0.703 56.068 55.300 0.109 0.000 1.086 371 M CB -1.104 31.592 32.600 0.159 0.000 1.465 371 M HN 0.492 nan 8.290 nan 0.000 0.506 372 A N -0.244 122.630 122.820 0.089 0.000 2.014 372 A HA -0.081 4.241 4.320 0.003 0.000 0.218 372 A C 2.134 179.749 177.584 0.052 0.000 1.163 372 A CA 1.763 53.840 52.037 0.067 0.000 0.652 372 A CB -0.768 18.275 19.000 0.072 0.000 0.808 372 A HN 0.469 nan 8.150 nan 0.000 0.449 373 T N 0.596 115.182 114.554 0.053 0.000 2.867 373 T HA -0.053 4.299 4.350 0.003 0.000 0.268 373 T C 1.728 176.451 174.700 0.038 0.000 1.057 373 T CA 0.952 63.078 62.100 0.044 0.000 1.136 373 T CB -0.236 68.658 68.868 0.044 0.000 0.874 373 T HN 0.247 nan 8.240 nan 0.000 0.466 374 L N 1.518 122.759 121.223 0.031 0.000 2.081 374 L HA -0.169 4.173 4.340 0.003 0.000 0.212 374 L C 2.770 179.651 176.870 0.019 0.000 1.080 374 L CA 2.016 56.865 54.840 0.017 0.000 0.754 374 L CB -1.166 40.887 42.059 -0.010 0.000 0.893 374 L HN 0.538 nan 8.230 nan 0.000 0.433 375 E N 1.435 121.649 120.200 0.024 0.000 2.048 375 E HA -0.316 4.036 4.350 0.003 0.000 0.202 375 E C 1.996 178.614 176.600 0.030 0.000 1.021 375 E CA 2.475 58.889 56.400 0.024 0.000 0.825 375 E CB 0.014 29.730 29.700 0.026 0.000 0.756 375 E HN 0.543 nan 8.360 nan 0.000 0.454 376 K N 1.332 121.754 120.400 0.036 0.000 2.062 376 K HA -0.073 4.249 4.320 0.003 0.000 0.205 376 K C 2.373 179.003 176.600 0.050 0.000 1.051 376 K CA 1.416 57.728 56.287 0.042 0.000 0.941 376 K CB -0.778 31.746 32.500 0.040 0.000 0.719 376 K HN 0.260 nan 8.250 nan 0.000 0.440 377 L N 0.212 121.465 121.223 0.051 0.000 1.961 377 L HA -0.023 4.319 4.340 0.003 0.000 0.209 377 L C 2.053 178.980 176.870 0.094 0.000 1.075 377 L CA 1.964 56.846 54.840 0.070 0.000 0.749 377 L CB -0.544 41.553 42.059 0.063 0.000 0.890 377 L HN 0.269 nan 8.230 nan 0.000 0.433 378 M N 0.950 120.586 119.600 0.060 0.000 2.202 378 M HA -0.192 4.290 4.480 0.003 0.000 0.262 378 M C 2.533 178.842 176.300 0.016 0.000 1.063 378 M CA 2.283 57.600 55.300 0.028 0.000 1.097 378 M CB -1.282 31.303 32.600 -0.025 0.000 1.382 378 M HN 0.474 nan 8.290 nan 0.000 0.413 379 K N -0.366 120.049 120.400 0.025 0.000 2.155 379 K HA 0.188 4.510 4.320 0.003 0.000 0.203 379 K C 2.105 178.732 176.600 0.044 0.000 1.052 379 K CA 1.416 57.715 56.287 0.020 0.000 0.948 379 K CB -1.127 31.388 32.500 0.025 0.000 0.728 379 K HN 0.475 nan 8.250 nan 0.000 0.448 380 A N 0.064 122.929 122.820 0.075 0.000 1.897 380 A HA 0.157 4.479 4.320 0.003 0.000 0.215 380 A C 2.147 179.809 177.584 0.129 0.000 1.181 380 A CA 1.390 53.481 52.037 0.089 0.000 0.620 380 A CB -0.471 18.576 19.000 0.077 0.000 0.821 380 A HN 0.521 nan 8.150 nan 0.000 0.443 381 F N 1.402 121.330 119.950 -0.036 0.000 2.026 381 F HA -0.132 4.397 4.527 0.003 0.000 0.296 381 F C 2.716 178.458 175.800 -0.097 0.000 1.133 381 F CA 2.223 60.191 58.000 -0.052 0.000 1.188 381 F CB -1.109 37.867 39.000 -0.041 0.000 0.968 381 F HN 0.376 nan 8.300 nan 0.000 0.476 382 E N -0.086 120.177 120.200 0.104 0.000 2.118 382 E HA -0.227 4.125 4.350 0.003 0.000 0.195 382 E C 2.328 178.841 176.600 -0.146 0.000 0.992 382 E CA 1.724 58.067 56.400 -0.095 0.000 0.804 382 E CB -1.483 28.128 29.700 -0.148 0.000 0.741 382 E HN 0.526 nan 8.360 nan 0.000 0.458 383 S N -0.211 115.410 115.700 -0.132 0.000 2.343 383 S HA -0.050 4.422 4.470 0.003 0.000 0.219 383 S C 2.441 176.565 174.600 -0.793 0.000 1.033 383 S CA 2.891 60.909 58.200 -0.303 0.000 1.014 383 S CB -0.785 62.396 63.200 -0.032 0.000 0.915 383 S HN 1.284 nan 8.310 nan 0.000 0.435 384 L N 1.377 122.400 121.223 -0.334 0.000 2.191 384 L HA 0.241 4.583 4.340 0.003 0.000 0.212 384 L C 3.018 179.746 176.870 -0.236 0.000 1.103 384 L CA 2.361 57.068 54.840 -0.222 0.000 0.769 384 L CB -2.593 39.488 42.059 0.037 0.000 0.908 384 L HN 0.797 nan 8.230 nan 0.000 0.438 385 K N -0.757 119.559 120.400 -0.141 0.000 2.057 385 K HA -0.182 4.140 4.320 0.003 0.000 0.207 385 K C 2.450 178.959 176.600 -0.152 0.000 1.049 385 K CA 1.765 58.029 56.287 -0.038 0.000 0.931 385 K CB -1.397 31.131 32.500 0.048 0.000 0.714 385 K HN 0.679 nan 8.250 nan 0.000 0.440 386 S N 0.251 115.740 115.700 -0.351 0.000 2.382 386 S HA -0.019 4.453 4.470 0.003 0.000 0.228 386 S C 1.848 176.401 174.600 -0.078 0.000 1.027 386 S CA 1.443 59.487 58.200 -0.261 0.000 0.991 386 S CB -0.391 62.614 63.200 -0.324 0.000 0.823 386 S HN 0.576 nan 8.310 nan 0.000 0.469 387 F N 1.464 121.428 119.950 0.024 0.000 2.416 387 F HA 0.166 4.695 4.527 0.003 0.000 0.296 387 F C 2.460 178.269 175.800 0.015 0.000 1.099 387 F CA -0.087 57.922 58.000 0.015 0.000 1.427 387 F CB -1.279 37.729 39.000 0.013 0.000 1.079 387 F HN 0.119 nan 8.300 nan 0.000 0.536 388 Q N 1.162 121.039 119.800 0.128 0.000 2.030 388 Q HA -0.206 4.136 4.340 0.003 0.000 0.204 388 Q C 2.434 178.470 176.000 0.061 0.000 0.986 388 Q CA 2.812 58.662 55.803 0.078 0.000 0.843 388 Q CB -0.605 28.160 28.738 0.045 0.000 0.904 388 Q HN 0.495 nan 8.270 nan 0.000 0.420 389 Q N -0.952 118.873 119.800 0.042 0.000 2.541 389 Q HA -0.034 4.308 4.340 0.003 0.000 0.215 389 Q C 1.681 177.706 176.000 0.042 0.000 0.977 389 Q CA 1.766 57.588 55.803 0.031 0.000 0.934 389 Q CB -1.005 27.740 28.738 0.012 0.000 0.988 389 Q HN 0.719 nan 8.270 nan 0.000 0.521 390 Q N -0.921 118.920 119.800 0.070 0.000 2.481 390 Q HA 0.093 4.435 4.340 0.003 0.000 0.219 390 Q C 2.019 178.053 176.000 0.056 0.000 0.920 390 Q CA 0.909 56.754 55.803 0.069 0.000 0.915 390 Q CB -0.164 28.636 28.738 0.104 0.000 1.057 390 Q HN 0.616 nan 8.270 nan 0.000 0.581 391 Q N 0.065 119.907 119.800 0.069 0.000 2.049 391 Q HA -0.113 4.229 4.340 0.003 0.000 0.198 391 Q C 1.973 177.994 176.000 0.034 0.000 0.971 391 Q CA 1.953 57.784 55.803 0.048 0.000 0.833 391 Q CB 0.121 28.893 28.738 0.056 0.000 0.896 391 Q HN 0.799 nan 8.270 nan 0.000 0.434 392 Q N -0.695 119.127 119.800 0.036 0.000 2.331 392 Q HA -0.004 4.338 4.340 0.003 0.000 0.203 392 Q C 0.895 176.907 176.000 0.020 0.000 0.944 392 Q CA 1.012 56.830 55.803 0.025 0.000 0.892 392 Q CB 0.574 29.326 28.738 0.025 0.000 0.983 392 Q HN 0.377 nan 8.270 nan 0.000 0.482 393 Q N 0.000 119.813 119.800 0.022 0.000 2.315 393 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 393 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 393 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 393 Q HN 0.000 nan 8.270 nan 0.000 0.481