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 1jvx_1_A 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 NKHMNACTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE GSVALKSYEE ELAKDCRIAA TMENAQKGEI MPNIPQMSAF WYAVRTAVIN DATA SEQUENCE AASGRQTVDE ALKDAQTRIT K 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 0.000 176.571 176.600 -0.048 0.000 0.988 1 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 1 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 2 I N -0.774 119.771 120.570 -0.042 0.000 2.394 2 I HA 0.213 4.383 4.170 0.000 0.000 0.312 2 I C -1.214 174.889 176.117 -0.023 0.000 0.579 2 I CA -0.435 60.847 61.300 -0.029 0.000 3.074 2 I CB 1.180 39.163 38.000 -0.030 0.000 1.566 2 I HN 0.910 nan 8.210 nan 0.000 0.530 3 E N 2.189 122.376 120.200 -0.022 0.000 3.546 3 E HA 0.083 4.433 4.350 0.000 0.000 0.348 3 E C -1.396 175.196 176.600 -0.013 0.000 1.092 3 E CA -0.692 55.698 56.400 -0.016 0.000 0.878 3 E CB 0.497 30.190 29.700 -0.012 0.000 1.210 3 E HN 0.292 nan 8.360 nan 0.000 0.497 4 E N 2.100 122.294 120.200 -0.011 0.000 2.481 4 E HA 0.176 4.527 4.350 0.000 0.000 0.263 4 E C 0.865 177.464 176.600 -0.001 0.000 0.992 4 E CA 1.129 57.527 56.400 -0.004 0.000 0.938 4 E CB 0.821 30.519 29.700 -0.002 0.000 0.933 4 E HN 1.222 nan 8.360 nan 0.000 0.453 5 G N 2.309 111.112 108.800 0.006 0.000 2.201 5 G HA2 -0.175 3.785 3.960 0.000 0.000 0.212 5 G HA3 -0.175 3.785 3.960 0.000 0.000 0.212 5 G C -0.042 174.863 174.900 0.009 0.000 0.994 5 G CA 0.255 45.358 45.100 0.005 0.000 0.644 5 G HN 0.549 nan 8.290 nan 0.000 0.508 6 K N -0.780 119.624 120.400 0.008 0.000 2.331 6 K HA 0.949 5.269 4.320 0.000 0.000 0.238 6 K C -1.050 175.549 176.600 -0.003 0.000 1.058 6 K CA -1.162 55.129 56.287 0.007 0.000 0.871 6 K CB 2.072 34.572 32.500 -0.002 0.000 1.292 6 K HN 0.665 nan 8.250 nan 0.000 0.470 7 L N 0.389 121.599 121.223 -0.022 0.000 2.830 7 L HA 0.236 4.576 4.340 0.000 0.000 0.259 7 L C -1.423 175.392 176.870 -0.092 0.000 0.943 7 L CA -0.595 54.199 54.840 -0.077 0.000 0.997 7 L CB 1.387 43.364 42.059 -0.136 0.000 1.427 7 L HN 0.428 nan 8.230 nan 0.000 0.456 8 V N 2.325 122.200 119.914 -0.065 0.000 2.713 8 V HA 0.770 4.890 4.120 0.000 0.000 0.307 8 V C -0.047 176.046 176.094 -0.001 0.000 1.052 8 V CA -0.518 61.778 62.300 -0.007 0.000 0.967 8 V CB 1.886 33.734 31.823 0.041 0.000 1.019 8 V HN 0.619 nan 8.190 nan 0.000 0.459 9 I N 2.209 122.851 120.570 0.119 0.000 2.619 9 I HA 0.475 4.645 4.170 0.000 0.000 0.292 9 I C -1.340 175.050 176.117 0.455 0.000 1.100 9 I CA -0.187 61.235 61.300 0.204 0.000 1.043 9 I CB 2.357 40.429 38.000 0.121 0.000 1.239 9 I HN 0.611 nan 8.210 nan 0.000 0.420 10 W N 6.892 128.264 121.300 0.120 0.000 2.606 10 W HA 0.781 5.441 4.660 0.001 0.000 0.332 10 W C -0.417 176.204 176.519 0.169 0.000 1.052 10 W CA -0.987 56.418 57.345 0.100 0.000 1.223 10 W CB 1.473 30.982 29.460 0.083 0.000 1.383 10 W HN 0.205 nan 8.180 nan 0.000 0.524 11 I N 1.990 122.724 120.570 0.273 0.000 2.908 11 I HA 0.232 4.403 4.170 0.000 0.000 0.300 11 I C -0.332 175.870 176.117 0.143 0.000 1.385 11 I CA -0.741 60.693 61.300 0.223 0.000 1.004 11 I CB 1.714 39.698 38.000 -0.028 0.000 1.309 11 I HN 0.409 nan 8.210 nan 0.000 0.449 12 N N 2.545 121.338 118.700 0.155 0.000 2.381 12 N HA 0.093 4.833 4.740 0.000 0.000 0.241 12 N C 0.983 176.457 175.510 -0.059 0.000 1.279 12 N CA 0.920 54.012 53.050 0.070 0.000 0.896 12 N CB 1.215 39.696 38.487 -0.011 0.000 1.118 12 N HN 0.828 nan 8.380 nan 0.000 0.438 13 G N 0.801 109.536 108.800 -0.110 0.000 2.422 13 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 13 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 13 G C 0.744 175.575 174.900 -0.115 0.000 1.140 13 G CA 0.973 45.960 45.100 -0.188 0.000 0.775 13 G HN 0.833 nan 8.290 nan 0.000 0.545 14 D N 0.026 120.309 120.400 -0.195 0.000 2.378 14 D HA 0.045 4.686 4.640 0.000 0.000 0.227 14 D C 0.896 177.155 176.300 -0.069 0.000 1.012 14 D CA 0.388 54.289 54.000 -0.165 0.000 0.905 14 D CB 0.150 40.687 40.800 -0.439 0.000 0.895 14 D HN 0.066 nan 8.370 nan 0.000 0.532 15 K N 0.409 120.766 120.400 -0.072 0.000 2.095 15 K HA 0.502 4.823 4.320 0.000 0.000 0.252 15 K C 0.803 177.430 176.600 0.045 0.000 0.977 15 K CA -0.714 55.567 56.287 -0.009 0.000 0.900 15 K CB 1.191 33.663 32.500 -0.047 0.000 1.060 15 K HN 0.050 nan 8.250 nan 0.000 0.449 16 G N 2.296 111.092 108.800 -0.007 0.000 3.008 16 G HA2 0.086 4.047 3.960 0.000 0.000 0.272 16 G HA3 0.086 4.047 3.960 0.000 0.000 0.272 16 G C 0.845 175.667 174.900 -0.131 0.000 0.764 16 G CA -0.189 44.846 45.100 -0.108 0.000 2.029 16 G HN 0.619 nan 8.290 nan 0.000 0.587 17 Y N 0.474 120.707 120.300 -0.111 0.000 2.224 17 Y HA -0.196 4.354 4.550 0.000 0.000 0.289 17 Y C 2.139 178.013 175.900 -0.044 0.000 1.146 17 Y CA 1.304 59.348 58.100 -0.093 0.000 1.182 17 Y CB -0.802 37.612 38.460 -0.076 0.000 0.983 17 Y HN 0.424 nan 8.280 nan 0.000 0.524 18 N N 0.722 119.110 118.700 -0.520 0.000 2.036 18 N HA -0.163 4.577 4.740 0.000 0.000 0.195 18 N C 2.251 177.695 175.510 -0.111 0.000 1.037 18 N CA 1.272 54.159 53.050 -0.272 0.000 0.855 18 N CB -0.639 37.617 38.487 -0.386 0.000 1.033 18 N HN 0.568 nan 8.380 nan 0.000 0.423 19 G N 1.534 110.259 108.800 -0.125 0.000 2.440 19 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 19 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 19 G C 1.456 176.347 174.900 -0.015 0.000 1.154 19 G CA 0.364 45.432 45.100 -0.053 0.000 0.767 19 G HN 0.219 nan 8.290 nan 0.000 0.552 20 L N 0.531 121.739 121.223 -0.025 0.000 2.042 20 L HA -0.072 4.268 4.340 0.000 0.000 0.210 20 L C 3.230 180.141 176.870 0.068 0.000 1.076 20 L CA 1.618 56.459 54.840 0.002 0.000 0.749 20 L CB -0.298 41.718 42.059 -0.072 0.000 0.893 20 L HN 0.309 nan 8.230 nan 0.000 0.432 21 A N -0.542 122.317 122.820 0.064 0.000 1.877 21 A HA -0.304 4.016 4.320 0.000 0.000 0.216 21 A C 2.184 179.823 177.584 0.093 0.000 1.186 21 A CA 1.886 53.976 52.037 0.088 0.000 0.620 21 A CB -0.720 18.333 19.000 0.090 0.000 0.822 21 A HN 0.595 nan 8.150 nan 0.000 0.443 22 E N -0.191 120.048 120.200 0.065 0.000 2.209 22 E HA -0.145 4.206 4.350 0.000 0.000 0.196 22 E C 1.631 178.297 176.600 0.110 0.000 0.993 22 E CA 1.390 57.832 56.400 0.070 0.000 0.819 22 E CB -0.083 29.640 29.700 0.038 0.000 0.745 22 E HN 0.415 nan 8.360 nan 0.000 0.477 23 V N -0.261 119.733 119.914 0.133 0.000 2.649 23 V HA -0.042 4.078 4.120 0.000 0.000 0.248 23 V C 2.303 178.593 176.094 0.327 0.000 1.054 23 V CA 1.413 63.832 62.300 0.198 0.000 1.073 23 V CB -0.262 31.657 31.823 0.160 0.000 0.699 23 V HN 0.397 nan 8.190 nan 0.000 0.463 24 G N 0.474 109.440 108.800 0.277 0.000 2.402 24 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 24 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 24 G C 1.614 176.672 174.900 0.264 0.000 1.162 24 G CA 0.730 45.991 45.100 0.268 0.000 0.777 24 G HN 0.478 nan 8.290 nan 0.000 0.539 25 K N 0.272 120.786 120.400 0.190 0.000 2.044 25 K HA -0.113 4.207 4.320 0.000 0.000 0.210 25 K C 2.443 179.154 176.600 0.185 0.000 1.049 25 K CA 1.246 57.624 56.287 0.153 0.000 0.927 25 K CB -0.141 32.426 32.500 0.112 0.000 0.713 25 K HN 0.025 nan 8.250 nan 0.000 0.443 26 K N 0.814 121.354 120.400 0.233 0.000 2.152 26 K HA -0.147 4.173 4.320 0.000 0.000 0.206 26 K C 1.931 178.750 176.600 0.365 0.000 1.048 26 K CA 1.312 57.762 56.287 0.271 0.000 0.933 26 K CB -0.292 32.385 32.500 0.294 0.000 0.721 26 K HN 0.090 nan 8.250 nan 0.000 0.447 27 F N 1.839 121.916 119.950 0.211 0.000 2.163 27 F HA -0.074 4.453 4.527 -0.000 0.000 0.297 27 F C 2.292 178.108 175.800 0.027 0.000 1.094 27 F CA 1.615 59.647 58.000 0.053 0.000 1.290 27 F CB -0.172 38.834 39.000 0.009 0.000 1.017 27 F HN 0.181 nan 8.300 nan 0.000 0.483 28 E N 0.222 120.488 120.200 0.110 0.000 2.418 28 E HA -0.222 4.128 4.350 0.000 0.000 0.197 28 E C 1.861 178.452 176.600 -0.015 0.000 1.026 28 E CA 0.692 57.097 56.400 0.009 0.000 0.862 28 E CB -0.154 29.586 29.700 0.067 0.000 0.799 28 E HN 0.394 nan 8.360 nan 0.000 0.518 29 K N -0.270 120.145 120.400 0.024 0.000 2.374 29 K HA -0.020 4.301 4.320 0.000 0.000 0.196 29 K C 0.674 177.278 176.600 0.006 0.000 1.023 29 K CA 0.479 56.781 56.287 0.026 0.000 1.103 29 K CB 0.505 33.042 32.500 0.062 0.000 0.848 29 K HN -0.040 nan 8.250 nan 0.000 0.528 30 D N -0.423 119.953 120.400 -0.040 0.000 2.479 30 D HA 0.044 4.684 4.640 0.000 0.000 0.216 30 D C 0.340 176.552 176.300 -0.146 0.000 1.110 30 D CA 0.833 54.805 54.000 -0.046 0.000 0.841 30 D CB 1.239 42.079 40.800 0.066 0.000 1.040 30 D HN 0.327 nan 8.370 nan 0.000 0.505 31 T N -4.910 109.496 114.554 -0.247 0.000 3.328 31 T HA 0.350 4.700 4.350 0.000 0.000 0.297 31 T C 1.483 176.074 174.700 -0.183 0.000 0.882 31 T CA 0.417 62.370 62.100 -0.246 0.000 0.906 31 T CB 0.947 69.577 68.868 -0.398 0.000 1.210 31 T HN 0.028 nan 8.240 nan 0.000 0.631 32 G N 2.492 111.205 108.800 -0.145 0.000 2.347 32 G HA2 -0.269 3.691 3.960 0.000 0.000 0.247 32 G HA3 -0.269 3.691 3.960 0.000 0.000 0.247 32 G C 0.174 175.032 174.900 -0.070 0.000 1.037 32 G CA 0.049 45.100 45.100 -0.082 0.000 0.622 32 G HN 0.712 nan 8.290 nan 0.000 0.521 33 I N 2.406 122.910 120.570 -0.110 0.000 2.680 33 I HA 0.085 4.255 4.170 0.000 0.000 0.286 33 I C 1.124 177.259 176.117 0.029 0.000 1.144 33 I CA 0.271 61.551 61.300 -0.033 0.000 1.370 33 I CB 0.470 38.470 38.000 -0.001 0.000 1.420 33 I HN 0.206 nan 8.210 nan 0.000 0.540 34 K N 5.579 125.995 120.400 0.028 0.000 2.380 34 K HA 0.283 4.603 4.320 0.000 0.000 0.267 34 K C -0.897 175.733 176.600 0.050 0.000 0.990 34 K CA -0.213 56.099 56.287 0.042 0.000 0.946 34 K CB 0.832 33.348 32.500 0.026 0.000 0.937 34 K HN 0.390 nan 8.250 nan 0.000 0.491 35 V N 3.560 123.504 119.914 0.050 0.000 2.419 35 V HA 0.176 4.296 4.120 0.000 0.000 0.287 35 V C -0.735 175.372 176.094 0.022 0.000 1.017 35 V CA -0.811 61.492 62.300 0.005 0.000 0.844 35 V CB 1.661 33.474 31.823 -0.017 0.000 1.011 35 V HN 0.873 nan 8.190 nan 0.000 0.429 36 T N 4.477 119.045 114.554 0.024 0.000 2.875 36 T HA 0.612 4.962 4.350 0.000 0.000 0.284 36 T C -0.172 174.577 174.700 0.082 0.000 0.995 36 T CA -0.443 61.691 62.100 0.056 0.000 1.060 36 T CB 1.720 70.626 68.868 0.063 0.000 0.967 36 T HN 0.653 nan 8.240 nan 0.000 0.476 37 V N 0.758 120.729 119.914 0.095 0.000 2.409 37 V HA 0.730 4.850 4.120 0.000 0.000 0.291 37 V C -0.668 175.460 176.094 0.057 0.000 1.020 37 V CA -0.918 61.453 62.300 0.119 0.000 0.848 37 V CB 1.346 33.259 31.823 0.151 0.000 0.990 37 V HN 0.883 nan 8.190 nan 0.000 0.430 38 E N 3.339 123.530 120.200 -0.016 0.000 2.277 38 E HA 0.705 5.055 4.350 0.000 0.000 0.266 38 E C -1.243 175.080 176.600 -0.462 0.000 0.901 38 E CA -0.798 55.386 56.400 -0.361 0.000 0.782 38 E CB 2.130 31.532 29.700 -0.498 0.000 1.228 38 E HN 1.137 nan 8.360 nan 0.000 0.424 39 H N -1.261 117.491 119.070 -0.530 0.000 2.695 39 H HA 0.284 4.840 4.556 0.000 0.000 0.222 39 H C -2.749 172.323 175.328 -0.426 0.000 1.412 39 H CA -1.980 53.783 56.048 -0.474 0.000 1.347 39 H CB -0.430 29.012 29.762 -0.534 0.000 1.858 39 H HN 0.224 nan 8.280 nan 0.000 0.519 40 P HA 0.083 nan 4.420 nan 0.000 0.271 40 P C -0.189 176.983 177.300 -0.213 0.000 1.216 40 P CA -0.158 62.707 63.100 -0.391 0.000 0.776 40 P CB 1.542 32.923 31.700 -0.532 0.000 0.881 41 D N 2.048 122.360 120.400 -0.148 0.000 2.341 41 D HA -0.064 4.576 4.640 0.000 0.000 0.235 41 D C 0.681 176.930 176.300 -0.084 0.000 1.265 41 D CA 0.439 54.385 54.000 -0.090 0.000 0.888 41 D CB 0.210 40.968 40.800 -0.072 0.000 1.192 41 D HN 0.226 nan 8.370 nan 0.000 0.462 42 K N 0.022 120.385 120.400 -0.061 0.000 3.078 42 K HA -0.215 4.105 4.320 0.000 0.000 0.261 42 K C 1.049 177.578 176.600 -0.119 0.000 0.947 42 K CA 0.086 56.328 56.287 -0.075 0.000 0.702 42 K CB -1.543 30.926 32.500 -0.053 0.000 1.318 42 K HN 0.455 nan 8.250 nan 0.000 0.473 43 L N 0.806 121.950 121.223 -0.132 0.000 1.990 43 L HA -0.286 4.054 4.340 0.000 0.000 0.213 43 L C 2.513 179.226 176.870 -0.262 0.000 1.072 43 L CA 2.303 57.065 54.840 -0.130 0.000 0.755 43 L CB -0.178 41.868 42.059 -0.021 0.000 0.889 43 L HN 0.623 nan 8.230 nan 0.000 0.432 44 E N -0.304 119.476 120.200 -0.699 0.000 2.219 44 E HA -0.271 4.079 4.350 0.000 0.000 0.198 44 E C 1.437 177.915 176.600 -0.202 0.000 0.998 44 E CA 1.559 57.517 56.400 -0.737 0.000 0.818 44 E CB -0.303 28.706 29.700 -1.152 0.000 0.741 44 E HN 0.652 nan 8.360 nan 0.000 0.477 45 E N 1.135 121.245 120.200 -0.150 0.000 2.127 45 E HA -0.005 4.345 4.350 0.000 0.000 0.191 45 E C 2.007 178.587 176.600 -0.033 0.000 0.964 45 E CA 0.496 56.864 56.400 -0.054 0.000 0.832 45 E CB -0.263 29.409 29.700 -0.047 0.000 0.790 45 E HN 0.305 nan 8.360 nan 0.000 0.465 46 K N 0.599 120.986 120.400 -0.021 0.000 2.026 46 K HA -0.157 4.163 4.320 0.000 0.000 0.208 46 K C 2.140 178.779 176.600 0.065 0.000 1.048 46 K CA 1.012 57.314 56.287 0.026 0.000 0.929 46 K CB -0.264 32.261 32.500 0.042 0.000 0.713 46 K HN -0.020 nan 8.250 nan 0.000 0.439 47 F N 2.828 122.749 119.950 -0.049 0.000 2.027 47 F HA -0.188 4.339 4.527 0.000 0.000 0.297 47 F C -1.215 174.399 175.800 -0.310 0.000 1.129 47 F CA 1.738 59.641 58.000 -0.161 0.000 1.195 47 F CB -1.162 37.638 39.000 -0.334 0.000 0.960 47 F HN 0.105 nan 8.300 nan 0.000 0.485 48 P HA -0.227 nan 4.420 nan 0.000 0.216 48 P C 1.521 178.589 177.300 -0.386 0.000 1.150 48 P CA 1.633 64.383 63.100 -0.583 0.000 0.837 48 P CB -0.305 31.264 31.700 -0.219 0.000 0.786 49 Q N 0.634 120.293 119.800 -0.234 0.000 1.975 49 Q HA -0.112 4.228 4.340 0.000 0.000 0.205 49 Q C 2.245 178.129 176.000 -0.193 0.000 0.990 49 Q CA 1.782 57.487 55.803 -0.162 0.000 0.845 49 Q CB -1.289 27.393 28.738 -0.093 0.000 0.913 49 Q HN 0.074 nan 8.270 nan 0.000 0.420 50 V N 1.094 120.896 119.914 -0.187 0.000 2.626 50 V HA -0.176 3.944 4.120 0.000 0.000 0.252 50 V C 2.265 178.175 176.094 -0.307 0.000 1.067 50 V CA 1.598 63.790 62.300 -0.180 0.000 1.081 50 V CB -1.034 30.747 31.823 -0.069 0.000 0.686 50 V HN 0.417 nan 8.190 nan 0.000 0.468 51 A N -0.407 122.101 122.820 -0.520 0.000 2.208 51 A HA 0.304 4.624 4.320 0.000 0.000 0.209 51 A C 2.277 179.603 177.584 -0.431 0.000 1.161 51 A CA 1.166 52.824 52.037 -0.632 0.000 0.782 51 A CB -0.306 17.937 19.000 -1.262 0.000 0.816 51 A HN 0.498 nan 8.150 nan 0.000 0.477 52 A N -0.812 121.806 122.820 -0.336 0.000 1.898 52 A HA -0.002 4.318 4.320 0.000 0.000 0.214 52 A C 2.133 179.614 177.584 -0.172 0.000 1.183 52 A CA 1.943 53.843 52.037 -0.227 0.000 0.622 52 A CB -0.849 18.042 19.000 -0.181 0.000 0.824 52 A HN 0.342 nan 8.150 nan 0.000 0.444 53 T N -0.903 113.553 114.554 -0.164 0.000 3.055 53 T HA 0.317 4.668 4.350 0.000 0.000 0.265 53 T C 1.305 175.928 174.700 -0.127 0.000 1.111 53 T CA 1.268 63.294 62.100 -0.124 0.000 1.118 53 T CB 0.016 68.821 68.868 -0.105 0.000 0.909 53 T HN 1.415 nan 8.240 nan 0.000 0.501 54 G N 1.540 110.241 108.800 -0.166 0.000 2.143 54 G HA2 -0.137 3.823 3.960 0.000 0.000 0.175 54 G HA3 -0.137 3.823 3.960 0.000 0.000 0.175 54 G C -0.439 174.362 174.900 -0.165 0.000 1.004 54 G CA -0.230 44.777 45.100 -0.156 0.000 0.671 54 G HN 0.460 nan 8.290 nan 0.000 0.512 55 D N -0.131 120.151 120.400 -0.196 0.000 2.569 55 D HA 0.719 5.359 4.640 0.000 0.000 0.266 55 D C 0.921 177.041 176.300 -0.300 0.000 1.164 55 D CA 0.686 54.571 54.000 -0.192 0.000 1.071 55 D CB 1.424 42.145 40.800 -0.132 0.000 1.183 55 D HN 1.378 nan 8.370 nan 0.000 0.613 56 G N 0.159 108.757 108.800 -0.336 0.000 2.483 56 G HA2 -0.045 3.915 3.960 0.000 0.000 0.521 56 G HA3 -0.045 3.915 3.960 0.000 0.000 0.521 56 G C -2.922 171.566 174.900 -0.687 0.000 1.278 56 G CA -0.897 43.800 45.100 -0.672 0.000 0.965 56 G HN 0.444 nan 8.290 nan 0.000 0.504 57 P HA 0.389 nan 4.420 nan 0.000 0.276 57 P C -0.304 176.825 177.300 -0.284 0.000 1.244 57 P CA -0.085 62.613 63.100 -0.669 0.000 0.801 57 P CB 1.033 32.178 31.700 -0.925 0.000 1.006 58 D N 0.331 120.629 120.400 -0.170 0.000 2.234 58 D HA 0.095 4.736 4.640 0.000 0.000 0.205 58 D C 0.559 176.839 176.300 -0.035 0.000 0.962 58 D CA 1.316 55.264 54.000 -0.087 0.000 0.855 58 D CB -0.015 40.741 40.800 -0.074 0.000 0.951 58 D HN 0.342 nan 8.370 nan 0.000 0.500 59 I N 0.808 121.366 120.570 -0.021 0.000 2.512 59 I HA 0.236 4.406 4.170 0.000 0.000 0.287 59 I C -1.205 174.976 176.117 0.107 0.000 1.069 59 I CA -1.069 60.274 61.300 0.071 0.000 1.056 59 I CB 2.510 40.613 38.000 0.171 0.000 1.229 59 I HN -0.229 nan 8.210 nan 0.000 0.429 60 I N 6.625 127.191 120.570 -0.007 0.000 2.460 60 I HA 0.524 4.694 4.170 0.000 0.000 0.298 60 I C -1.452 174.744 176.117 0.132 0.000 0.989 60 I CA -0.146 61.111 61.300 -0.072 0.000 1.173 60 I CB 1.140 38.622 38.000 -0.865 0.000 1.338 60 I HN 0.205 nan 8.210 nan 0.000 0.456 61 F N 7.284 127.344 119.950 0.184 0.000 2.482 61 F HA 0.658 5.185 4.527 0.001 0.000 0.331 61 F C -0.668 175.389 175.800 0.429 0.000 1.115 61 F CA -0.179 57.999 58.000 0.297 0.000 0.955 61 F CB 1.418 40.547 39.000 0.216 0.000 1.136 61 F HN 0.475 nan 8.300 nan 0.000 0.452 62 W N 2.138 123.642 121.300 0.339 0.000 3.265 62 W HA 0.457 5.118 4.660 0.000 0.000 0.321 62 W C -1.604 175.060 176.519 0.243 0.000 1.062 62 W CA -1.343 56.153 57.345 0.252 0.000 1.059 62 W CB 0.913 30.502 29.460 0.215 0.000 1.418 62 W HN 0.722 nan 8.180 nan 0.000 0.558 63 A N 2.851 125.424 122.820 -0.412 0.000 2.566 63 A HA 0.059 4.379 4.320 0.000 0.000 0.245 63 A C 1.216 178.886 177.584 0.142 0.000 1.056 63 A CA 1.413 53.348 52.037 -0.169 0.000 0.757 63 A CB -0.335 18.429 19.000 -0.393 0.000 0.979 63 A HN 0.964 nan 8.150 nan 0.000 0.508 64 H N 1.989 121.047 119.070 -0.019 0.000 2.407 64 H HA -0.288 4.268 4.556 0.000 0.000 0.293 64 H C 1.329 176.759 175.328 0.170 0.000 1.122 64 H CA 1.831 57.842 56.048 -0.062 0.000 1.232 64 H CB -0.299 29.372 29.762 -0.152 0.000 1.361 64 H HN 0.756 nan 8.280 nan 0.000 0.498 65 D N 0.982 121.045 120.400 -0.560 0.000 2.254 65 D HA -0.238 4.402 4.640 0.000 0.000 0.201 65 D C 1.659 177.925 176.300 -0.056 0.000 0.998 65 D CA 1.232 55.061 54.000 -0.284 0.000 0.885 65 D CB -0.318 40.356 40.800 -0.210 0.000 0.915 65 D HN 0.480 nan 8.370 nan 0.000 0.460 66 R N -0.837 119.689 120.500 0.044 0.000 2.210 66 R HA 0.082 4.422 4.340 0.000 0.000 0.203 66 R C 2.015 177.936 176.300 -0.631 0.000 1.010 66 R CA -0.031 55.869 56.100 -0.334 0.000 1.008 66 R CB -0.573 29.439 30.300 -0.480 0.000 0.923 66 R HN 0.248 nan 8.270 nan 0.000 0.469 67 F N 0.586 120.343 119.950 -0.322 0.000 2.333 67 F HA -0.034 4.493 4.527 -0.000 0.000 0.300 67 F C 2.382 178.024 175.800 -0.264 0.000 1.083 67 F CA 1.196 59.095 58.000 -0.168 0.000 1.395 67 F CB -0.756 38.246 39.000 0.003 0.000 1.056 67 F HN 0.113 nan 8.300 nan 0.000 0.529 68 G N -0.289 108.396 108.800 -0.191 0.000 2.404 68 G HA2 -0.138 3.822 3.960 0.000 0.000 0.215 68 G HA3 -0.138 3.822 3.960 0.000 0.000 0.215 68 G C 2.092 176.654 174.900 -0.564 0.000 1.174 68 G CA 0.745 45.530 45.100 -0.524 0.000 0.780 68 G HN 0.470 nan 8.290 nan 0.000 0.537 69 G N -0.272 108.321 108.800 -0.345 0.000 2.408 69 G HA2 -0.151 3.809 3.960 0.000 0.000 0.217 69 G HA3 -0.151 3.809 3.960 0.000 0.000 0.217 69 G C 1.636 176.489 174.900 -0.079 0.000 1.150 69 G CA 0.904 45.878 45.100 -0.210 0.000 0.776 69 G HN 0.363 nan 8.290 nan 0.000 0.542 70 Y N 1.226 121.434 120.300 -0.154 0.000 2.224 70 Y HA 0.068 4.618 4.550 0.000 0.000 0.289 70 Y C 3.048 178.877 175.900 -0.118 0.000 1.146 70 Y CA 0.107 58.140 58.100 -0.112 0.000 1.182 70 Y CB -1.008 37.382 38.460 -0.117 0.000 0.983 70 Y HN 0.267 nan 8.280 nan 0.000 0.524 71 A N -0.329 122.474 122.820 -0.029 0.000 2.014 71 A HA -0.181 4.139 4.320 0.000 0.000 0.218 71 A C 2.224 179.780 177.584 -0.048 0.000 1.163 71 A CA 1.278 53.280 52.037 -0.058 0.000 0.652 71 A CB -0.670 18.249 19.000 -0.135 0.000 0.808 71 A HN 0.527 nan 8.150 nan 0.000 0.449 72 Q N -0.079 119.652 119.800 -0.115 0.000 2.297 72 Q HA -0.046 4.294 4.340 0.000 0.000 0.204 72 Q C 0.913 176.926 176.000 0.022 0.000 0.962 72 Q CA 1.443 57.253 55.803 0.011 0.000 0.879 72 Q CB -0.040 28.702 28.738 0.006 0.000 0.947 72 Q HN 0.512 nan 8.270 nan 0.000 0.462 73 S N -0.216 115.487 115.700 0.006 0.000 2.614 73 S HA 0.240 4.710 4.470 0.000 0.000 0.230 73 S C 0.645 175.234 174.600 -0.018 0.000 0.952 73 S CA 0.290 58.486 58.200 -0.006 0.000 0.949 73 S CB 0.626 63.819 63.200 -0.012 0.000 0.786 73 S HN 0.643 nan 8.310 nan 0.000 0.478 74 G N 1.820 110.621 108.800 0.002 0.000 2.356 74 G HA2 -0.247 3.713 3.960 0.000 0.000 0.296 74 G HA3 -0.247 3.713 3.960 0.000 0.000 0.296 74 G C 0.348 175.231 174.900 -0.028 0.000 1.022 74 G CA 0.343 45.442 45.100 -0.003 0.000 0.961 74 G HN 0.574 nan 8.290 nan 0.000 0.510 75 L N -1.626 119.584 121.223 -0.022 0.000 2.693 75 L HA 0.448 4.788 4.340 0.000 0.000 0.235 75 L C 1.002 177.883 176.870 0.019 0.000 1.127 75 L CA 0.125 54.931 54.840 -0.057 0.000 0.914 75 L CB 0.164 42.151 42.059 -0.120 0.000 1.193 75 L HN 0.223 nan 8.230 nan 0.000 0.502 76 L N -0.106 121.144 121.223 0.045 0.000 2.401 76 L HA 0.705 5.045 4.340 0.000 0.000 0.266 76 L C -0.235 176.669 176.870 0.058 0.000 0.991 76 L CA -0.633 54.249 54.840 0.071 0.000 0.818 76 L CB 2.196 44.322 42.059 0.110 0.000 1.321 76 L HN -0.134 nan 8.230 nan 0.000 0.413 77 A N 1.662 124.516 122.820 0.056 0.000 2.309 77 A HA 0.409 4.729 4.320 0.000 0.000 0.298 77 A C -0.165 177.444 177.584 0.042 0.000 1.165 77 A CA -0.366 51.696 52.037 0.042 0.000 0.821 77 A CB 0.813 19.836 19.000 0.038 0.000 1.102 77 A HN 0.796 nan 8.150 nan 0.000 0.500 78 E N 1.444 121.661 120.200 0.028 0.000 2.409 78 E HA 0.375 4.725 4.350 0.000 0.000 0.257 78 E C -0.359 176.229 176.600 -0.021 0.000 1.150 78 E CA -0.266 56.139 56.400 0.008 0.000 0.942 78 E CB 0.435 30.137 29.700 0.004 0.000 0.979 78 E HN 0.618 nan 8.360 nan 0.000 0.447 79 I N -0.911 119.611 120.570 -0.079 0.000 2.846 79 I HA 0.475 4.646 4.170 0.000 0.000 0.307 79 I C -0.848 175.194 176.117 -0.124 0.000 1.053 79 I CA -0.847 60.386 61.300 -0.111 0.000 1.050 79 I CB 2.484 40.290 38.000 -0.323 0.000 1.239 79 I HN 0.246 nan 8.210 nan 0.000 0.439 80 T N 3.973 118.478 114.554 -0.081 0.000 3.317 80 T HA 0.386 4.736 4.350 0.000 0.000 0.361 80 T C -2.438 172.202 174.700 -0.098 0.000 1.499 80 T CA -0.761 61.281 62.100 -0.097 0.000 1.529 80 T CB 0.266 69.099 68.868 -0.058 0.000 0.997 80 T HN 0.550 nan 8.240 nan 0.000 0.624 81 P HA 0.333 nan 4.420 nan 0.000 0.277 81 P C -0.758 176.510 177.300 -0.053 0.000 1.240 81 P CA -0.477 62.550 63.100 -0.122 0.000 0.798 81 P CB 1.026 32.700 31.700 -0.043 0.000 0.979 82 D N 2.021 122.440 120.400 0.032 0.000 2.341 82 D HA 0.017 4.657 4.640 0.000 0.000 0.245 82 D C 1.307 177.656 176.300 0.083 0.000 1.106 82 D CA -0.283 53.748 54.000 0.050 0.000 0.905 82 D CB 0.872 41.717 40.800 0.075 0.000 1.202 82 D HN 0.343 nan 8.370 nan 0.000 0.426 83 K N 0.981 121.400 120.400 0.032 0.000 2.189 83 K HA -0.259 4.062 4.320 0.000 0.000 0.207 83 K C 1.532 178.176 176.600 0.073 0.000 1.046 83 K CA 1.934 58.237 56.287 0.026 0.000 0.928 83 K CB -0.542 31.963 32.500 0.009 0.000 0.720 83 K HN 0.342 nan 8.250 nan 0.000 0.458 84 A N 0.489 123.366 122.820 0.096 0.000 1.855 84 A HA -0.038 4.282 4.320 0.000 0.000 0.215 84 A C 2.168 179.842 177.584 0.149 0.000 1.191 84 A CA 1.306 53.403 52.037 0.101 0.000 0.613 84 A CB -0.979 18.078 19.000 0.094 0.000 0.829 84 A HN 0.434 nan 8.150 nan 0.000 0.442 85 F N 1.004 121.001 119.950 0.078 0.000 2.120 85 F HA -0.275 4.252 4.527 0.000 0.000 0.300 85 F C 2.506 178.446 175.800 0.234 0.000 1.095 85 F CA 2.363 60.447 58.000 0.139 0.000 1.249 85 F CB -0.335 38.763 39.000 0.164 0.000 0.995 85 F HN 0.337 nan 8.300 nan 0.000 0.480 86 Q N -0.310 119.730 119.800 0.400 0.000 2.376 86 Q HA -0.219 4.121 4.340 0.000 0.000 0.211 86 Q C 1.436 177.625 176.000 0.314 0.000 0.986 86 Q CA 1.416 57.499 55.803 0.466 0.000 0.886 86 Q CB -0.303 28.466 28.738 0.052 0.000 0.927 86 Q HN 0.540 nan 8.270 nan 0.000 0.457 87 D N 0.410 120.876 120.400 0.109 0.000 2.249 87 D HA -0.052 4.588 4.640 0.000 0.000 0.205 87 D C 1.353 177.589 176.300 -0.107 0.000 0.962 87 D CA 0.702 54.706 54.000 0.008 0.000 0.860 87 D CB 0.108 40.907 40.800 -0.003 0.000 0.955 87 D HN 0.221 nan 8.370 nan 0.000 0.505 88 K N -0.119 120.173 120.400 -0.180 0.000 2.283 88 K HA -0.040 4.280 4.320 0.000 0.000 0.202 88 K C 0.252 176.655 176.600 -0.328 0.000 1.048 88 K CA 0.473 56.578 56.287 -0.304 0.000 0.948 88 K CB 0.323 32.511 32.500 -0.519 0.000 0.742 88 K HN 0.020 nan 8.250 nan 0.000 0.458 89 L N -0.160 120.898 121.223 -0.274 0.000 2.333 89 L HA 0.284 4.624 4.340 0.000 0.000 0.269 89 L C -0.444 176.267 176.870 -0.264 0.000 1.010 89 L CA -0.897 53.745 54.840 -0.330 0.000 0.818 89 L CB 0.724 42.440 42.059 -0.572 0.000 1.306 89 L HN -0.088 nan 8.230 nan 0.000 0.430 90 Y N 2.239 122.402 120.300 -0.228 0.000 2.511 90 Y HA 0.089 4.639 4.550 0.000 0.000 0.332 90 Y C -1.364 174.467 175.900 -0.115 0.000 1.177 90 Y CA -1.037 57.006 58.100 -0.094 0.000 1.422 90 Y CB 0.001 38.444 38.460 -0.029 0.000 1.271 90 Y HN 0.538 nan 8.280 nan 0.000 0.550 91 P HA -0.242 nan 4.420 nan 0.000 0.215 91 P C 1.466 178.906 177.300 0.233 0.000 1.153 91 P CA 1.698 64.985 63.100 0.310 0.000 0.853 91 P CB -0.122 31.740 31.700 0.269 0.000 0.788 92 F N -0.046 119.990 119.950 0.144 0.000 2.333 92 F HA -0.131 4.396 4.527 -0.000 0.000 0.300 92 F C 1.744 177.558 175.800 0.022 0.000 1.083 92 F CA 1.588 59.631 58.000 0.072 0.000 1.395 92 F CB -2.030 36.990 39.000 0.033 0.000 1.056 92 F HN -0.084 nan 8.300 nan 0.000 0.529 93 T N -3.959 110.038 114.554 -0.928 0.000 3.014 93 T HA -0.093 4.257 4.350 0.000 0.000 0.263 93 T C 1.622 176.097 174.700 -0.375 0.000 1.078 93 T CA 0.637 62.249 62.100 -0.814 0.000 1.135 93 T CB -1.080 67.242 68.868 -0.910 0.000 0.895 93 T HN 0.596 nan 8.240 nan 0.000 0.480 94 W N 1.877 123.057 121.300 -0.199 0.000 2.418 94 W HA 0.034 4.695 4.660 0.001 0.000 0.292 94 W C 2.107 178.581 176.519 -0.075 0.000 1.213 94 W CA 0.164 57.450 57.345 -0.098 0.000 1.283 94 W CB 0.073 29.512 29.460 -0.036 0.000 1.119 94 W HN 0.190 nan 8.180 nan 0.000 0.542 95 D N 0.227 120.746 120.400 0.198 0.000 2.123 95 D HA -0.206 4.434 4.640 0.000 0.000 0.196 95 D C 2.184 178.535 176.300 0.085 0.000 0.992 95 D CA 1.842 55.926 54.000 0.139 0.000 0.833 95 D CB -0.862 40.018 40.800 0.134 0.000 0.954 95 D HN 0.116 nan 8.370 nan 0.000 0.455 96 A N 0.617 123.413 122.820 -0.039 0.000 1.986 96 A HA -0.163 4.157 4.320 0.000 0.000 0.220 96 A C 2.123 179.672 177.584 -0.058 0.000 1.171 96 A CA 1.933 53.850 52.037 -0.201 0.000 0.640 96 A CB -0.406 18.248 19.000 -0.577 0.000 0.811 96 A HN 0.269 nan 8.150 nan 0.000 0.451 97 V N -3.643 116.270 119.914 -0.001 0.000 3.271 97 V HA 0.375 4.496 4.120 0.000 0.000 0.327 97 V C 0.503 176.677 176.094 0.133 0.000 1.389 97 V CA -0.222 62.099 62.300 0.035 0.000 1.156 97 V CB -0.653 31.145 31.823 -0.041 0.000 1.103 97 V HN 0.401 nan 8.190 nan 0.000 0.453 98 R N 1.016 121.612 120.500 0.160 0.000 2.198 98 R HA 0.375 4.715 4.340 0.000 0.000 0.339 98 R C -1.652 174.781 176.300 0.222 0.000 1.020 98 R CA -0.673 55.523 56.100 0.160 0.000 0.864 98 R CB 0.801 31.175 30.300 0.123 0.000 1.105 98 R HN 0.513 nan 8.270 nan 0.000 0.463 99 Y N 5.150 125.496 120.300 0.077 0.000 2.328 99 Y HA 0.181 4.731 4.550 0.000 0.000 0.337 99 Y C -0.315 175.618 175.900 0.054 0.000 0.966 99 Y CA -0.816 57.330 58.100 0.078 0.000 1.136 99 Y CB 0.974 39.485 38.460 0.085 0.000 1.170 99 Y HN 0.825 nan 8.280 nan 0.000 0.470 100 N N 3.980 122.476 118.700 -0.340 0.000 2.735 100 N HA -0.207 4.534 4.740 0.000 0.000 0.248 100 N C 0.900 176.353 175.510 -0.095 0.000 1.083 100 N CA 1.648 54.536 53.050 -0.271 0.000 0.703 100 N CB -1.157 37.130 38.487 -0.334 0.000 1.005 100 N HN 1.241 nan 8.380 nan 0.000 0.550 101 G N -2.046 106.730 108.800 -0.039 0.000 2.458 101 G HA2 -0.399 3.561 3.960 0.000 0.000 0.237 101 G HA3 -0.399 3.561 3.960 0.000 0.000 0.237 101 G C 0.238 175.133 174.900 -0.008 0.000 1.113 101 G CA 0.852 45.943 45.100 -0.015 0.000 0.655 101 G HN 0.406 nan 8.290 nan 0.000 0.513 102 K N 0.259 120.661 120.400 0.004 0.000 2.219 102 K HA 0.548 4.868 4.320 0.000 0.000 0.258 102 K C -0.095 176.524 176.600 0.032 0.000 1.008 102 K CA -0.439 55.854 56.287 0.011 0.000 0.928 102 K CB 1.038 33.560 32.500 0.037 0.000 0.983 102 K HN 0.186 nan 8.250 nan 0.000 0.484 103 L N 2.864 124.076 121.223 -0.019 0.000 2.296 103 L HA 0.256 4.596 4.340 0.000 0.000 0.286 103 L C 0.681 177.548 176.870 -0.005 0.000 1.023 103 L CA -0.059 54.764 54.840 -0.027 0.000 0.812 103 L CB 0.960 42.919 42.059 -0.168 0.000 1.223 103 L HN 0.541 nan 8.230 nan 0.000 0.421 104 I N 1.177 121.781 120.570 0.056 0.000 3.817 104 I HA 0.768 4.938 4.170 0.000 0.000 0.325 104 I C -0.185 176.006 176.117 0.123 0.000 1.550 104 I CA -0.211 61.144 61.300 0.092 0.000 1.100 104 I CB 0.001 38.100 38.000 0.166 0.000 1.216 104 I HN 0.492 nan 8.210 nan 0.000 0.481 105 A N 0.367 123.176 122.820 -0.019 0.000 2.549 105 A HA 0.653 4.973 4.320 0.000 0.000 0.291 105 A C -2.354 175.114 177.584 -0.193 0.000 1.034 105 A CA -0.491 51.499 52.037 -0.079 0.000 0.655 105 A CB 0.402 19.262 19.000 -0.233 0.000 1.299 105 A HN 0.201 nan 8.150 nan 0.000 0.427 106 Y N 1.502 121.786 120.300 -0.027 0.000 2.335 106 Y HA 0.505 5.055 4.550 0.000 0.000 0.339 106 Y C -2.002 173.764 175.900 -0.224 0.000 0.987 106 Y CA -1.731 56.349 58.100 -0.032 0.000 1.140 106 Y CB 1.864 40.328 38.460 0.007 0.000 1.173 106 Y HN 0.464 nan 8.280 nan 0.000 0.486 107 P HA 0.156 nan 4.420 nan 0.000 0.278 107 P C -0.169 177.013 177.300 -0.197 0.000 1.238 107 P CA 0.017 62.944 63.100 -0.288 0.000 0.794 107 P CB 2.029 33.449 31.700 -0.467 0.000 0.955 108 I N 0.546 121.043 120.570 -0.121 0.000 3.739 108 I HA 0.367 4.537 4.170 0.000 0.000 0.272 108 I C 0.995 177.100 176.117 -0.019 0.000 1.167 108 I CA 0.121 61.403 61.300 -0.031 0.000 1.386 108 I CB -0.814 37.237 38.000 0.085 0.000 1.490 108 I HN 0.352 nan 8.210 nan 0.000 0.452 109 A N 0.744 123.558 122.820 -0.011 0.000 2.594 109 A HA 0.668 4.988 4.320 0.000 0.000 0.295 109 A C -1.122 176.473 177.584 0.018 0.000 1.071 109 A CA -0.374 51.673 52.037 0.017 0.000 0.685 109 A CB 1.544 20.585 19.000 0.069 0.000 1.285 109 A HN -0.145 nan 8.150 nan 0.000 0.405 110 V N 1.664 121.602 119.914 0.040 0.000 2.546 110 V HA 0.381 4.501 4.120 0.000 0.000 0.284 110 V C 0.094 176.257 176.094 0.115 0.000 1.050 110 V CA -0.054 62.298 62.300 0.086 0.000 0.981 110 V CB 1.053 32.955 31.823 0.130 0.000 0.990 110 V HN 0.888 nan 8.190 nan 0.000 0.474 111 E N 2.730 123.031 120.200 0.167 0.000 2.256 111 E HA 0.845 5.195 4.350 0.000 0.000 0.267 111 E C -0.673 176.063 176.600 0.226 0.000 0.892 111 E CA -0.779 55.753 56.400 0.220 0.000 0.775 111 E CB 2.427 32.349 29.700 0.370 0.000 1.207 111 E HN 0.835 nan 8.360 nan 0.000 0.420 112 A N 2.054 124.965 122.820 0.152 0.000 2.577 112 A HA 0.426 4.746 4.320 0.000 0.000 0.297 112 A C -1.678 175.915 177.584 0.014 0.000 1.060 112 A CA -0.752 51.351 52.037 0.111 0.000 0.697 112 A CB 0.840 19.890 19.000 0.084 0.000 1.281 112 A HN 0.363 nan 8.150 nan 0.000 0.402 113 L N 1.227 122.445 121.223 -0.009 0.000 2.436 113 L HA 0.703 5.044 4.340 0.000 0.000 0.265 113 L C 0.728 177.584 176.870 -0.023 0.000 1.168 113 L CA 0.629 55.441 54.840 -0.047 0.000 0.815 113 L CB 1.203 43.221 42.059 -0.069 0.000 1.109 113 L HN 0.783 nan 8.230 nan 0.000 0.462 114 S N 1.273 116.962 115.700 -0.018 0.000 2.618 114 S HA 0.552 5.022 4.470 0.000 0.000 0.277 114 S C -0.952 173.644 174.600 -0.008 0.000 1.138 114 S CA -0.710 57.499 58.200 0.016 0.000 0.844 114 S CB 1.988 65.241 63.200 0.088 0.000 1.127 114 S HN 0.488 nan 8.310 nan 0.000 0.474 115 L N 2.611 123.828 121.223 -0.011 0.000 2.305 115 L HA 0.546 4.886 4.340 0.000 0.000 0.281 115 L C -1.416 175.488 176.870 0.056 0.000 1.085 115 L CA -0.249 54.570 54.840 -0.035 0.000 0.813 115 L CB 0.200 42.209 42.059 -0.083 0.000 1.157 115 L HN 0.600 nan 8.230 nan 0.000 0.436 116 I N 5.758 126.329 120.570 0.001 0.000 2.436 116 I HA 0.319 4.490 4.170 0.000 0.000 0.289 116 I C -1.057 175.151 176.117 0.152 0.000 1.010 116 I CA -0.758 60.532 61.300 -0.018 0.000 1.098 116 I CB 1.567 39.356 38.000 -0.353 0.000 1.266 116 I HN 0.462 nan 8.210 nan 0.000 0.434 117 Y N 4.036 124.458 120.300 0.205 0.000 2.576 117 Y HA 0.508 5.059 4.550 0.002 0.000 0.346 117 Y C -0.703 175.441 175.900 0.408 0.000 1.018 117 Y CA -1.639 56.685 58.100 0.373 0.000 1.050 117 Y CB 0.810 39.362 38.460 0.153 0.000 1.280 117 Y HN 0.456 nan 8.280 nan 0.000 0.474 118 N N 2.572 121.422 118.700 0.251 0.000 2.411 118 N HA 0.096 4.836 4.740 0.000 0.000 0.259 118 N C 0.230 175.758 175.510 0.030 0.000 1.103 118 N CA 0.043 53.073 53.050 -0.034 0.000 0.954 118 N CB 0.978 39.357 38.487 -0.180 0.000 1.085 118 N HN 0.887 nan 8.380 nan 0.000 0.485 119 K N 1.973 122.319 120.400 -0.090 0.000 2.288 119 K HA -0.053 4.267 4.320 0.000 0.000 0.201 119 K C 0.345 176.958 176.600 0.022 0.000 1.048 119 K CA 0.868 57.149 56.287 -0.011 0.000 0.956 119 K CB 0.380 32.816 32.500 -0.106 0.000 0.746 119 K HN 0.564 nan 8.250 nan 0.000 0.461 120 D N 0.435 120.824 120.400 -0.018 0.000 2.277 120 D HA -0.073 4.567 4.640 0.000 0.000 0.208 120 D C 1.482 177.782 176.300 -0.000 0.000 0.962 120 D CA 0.797 54.787 54.000 -0.017 0.000 0.865 120 D CB 0.292 41.069 40.800 -0.039 0.000 0.939 120 D HN 0.068 nan 8.370 nan 0.000 0.510 121 L N -0.633 120.598 121.223 0.013 0.000 2.515 121 L HA 0.219 4.559 4.340 0.000 0.000 0.223 121 L C 0.560 177.468 176.870 0.064 0.000 1.079 121 L CA 0.616 55.470 54.840 0.024 0.000 0.857 121 L CB 0.551 42.613 42.059 0.005 0.000 1.050 121 L HN -0.129 nan 8.230 nan 0.000 0.476 122 L N 0.867 122.167 121.223 0.130 0.000 2.440 122 L HA 0.251 4.591 4.340 0.000 0.000 0.261 122 L C -1.667 175.328 176.870 0.209 0.000 1.382 122 L CA -0.623 54.305 54.840 0.146 0.000 0.871 122 L CB 1.676 43.831 42.059 0.160 0.000 1.052 122 L HN -0.144 nan 8.230 nan 0.000 0.509 123 P HA -0.118 nan 4.420 nan 0.000 0.223 123 P C -0.256 177.102 177.300 0.096 0.000 1.144 123 P CA 1.026 64.207 63.100 0.134 0.000 0.783 123 P CB 0.142 31.878 31.700 0.058 0.000 0.771 124 N N 0.407 119.108 118.700 0.001 0.000 2.607 124 N HA 0.233 4.973 4.740 0.000 0.000 0.271 124 N C -2.715 172.677 175.510 -0.196 0.000 1.142 124 N CA -1.472 51.518 53.050 -0.101 0.000 0.810 124 N CB 1.077 39.528 38.487 -0.060 0.000 1.306 124 N HN 0.096 nan 8.380 nan 0.000 0.536 125 P HA 0.208 nan 4.420 nan 0.000 0.272 125 P C -2.557 174.580 177.300 -0.273 0.000 1.230 125 P CA -0.929 61.909 63.100 -0.437 0.000 0.788 125 P CB 0.077 31.248 31.700 -0.882 0.000 0.949 126 P HA 0.062 nan 4.420 nan 0.000 0.267 126 P C 0.306 177.498 177.300 -0.181 0.000 1.209 126 P CA 0.064 63.069 63.100 -0.160 0.000 0.763 126 P CB 0.635 32.251 31.700 -0.139 0.000 0.816 127 K N 0.973 121.294 120.400 -0.131 0.000 2.444 127 K HA 0.093 4.413 4.320 0.000 0.000 0.193 127 K C 1.005 177.549 176.600 -0.093 0.000 1.024 127 K CA 0.573 56.790 56.287 -0.116 0.000 1.077 127 K CB 0.012 32.462 32.500 -0.083 0.000 0.833 127 K HN 0.632 nan 8.250 nan 0.000 0.517 128 T N -4.394 110.110 114.554 -0.084 0.000 2.909 128 T HA 0.310 4.661 4.350 0.000 0.000 0.299 128 T C 0.370 175.063 174.700 -0.012 0.000 1.073 128 T CA -0.907 61.181 62.100 -0.021 0.000 0.999 128 T CB 1.025 69.903 68.868 0.017 0.000 1.098 128 T HN 0.089 nan 8.240 nan 0.000 0.477 129 W N 0.976 122.242 121.300 -0.056 0.000 2.381 129 W HA 0.096 4.756 4.660 0.001 0.000 0.301 129 W C 2.148 178.706 176.519 0.066 0.000 1.205 129 W CA 1.027 58.341 57.345 -0.052 0.000 1.285 129 W CB -0.233 29.019 29.460 -0.346 0.000 1.133 129 W HN 0.836 nan 8.180 nan 0.000 0.521 130 E N 0.194 120.499 120.200 0.175 0.000 2.273 130 E HA -0.235 4.115 4.350 0.000 0.000 0.198 130 E C 1.553 178.320 176.600 0.277 0.000 1.002 130 E CA 1.635 58.196 56.400 0.268 0.000 0.828 130 E CB -0.388 29.391 29.700 0.131 0.000 0.747 130 E HN 0.523 nan 8.360 nan 0.000 0.491 131 E N -0.005 120.302 120.200 0.177 0.000 2.444 131 E HA 0.073 4.424 4.350 0.000 0.000 0.191 131 E C 1.358 178.013 176.600 0.091 0.000 1.041 131 E CA -0.053 56.412 56.400 0.108 0.000 0.883 131 E CB 0.082 29.807 29.700 0.043 0.000 1.024 131 E HN 0.278 nan 8.360 nan 0.000 0.470 132 I N 1.235 121.903 120.570 0.164 0.000 2.406 132 I HA -0.053 4.118 4.170 0.000 0.000 0.249 132 I C -0.638 175.473 176.117 -0.011 0.000 1.122 132 I CA 0.247 61.606 61.300 0.099 0.000 1.431 132 I CB -1.030 37.091 38.000 0.202 0.000 1.087 132 I HN 0.073 nan 8.210 nan 0.000 0.424 133 P HA -0.185 nan 4.420 nan 0.000 0.215 133 P C 1.577 178.721 177.300 -0.260 0.000 1.157 133 P CA 1.912 64.891 63.100 -0.202 0.000 0.868 133 P CB 0.028 31.849 31.700 0.202 0.000 0.788 134 A N -0.002 122.790 122.820 -0.046 0.000 1.858 134 A HA -0.168 4.152 4.320 0.000 0.000 0.216 134 A C 2.170 179.716 177.584 -0.064 0.000 1.190 134 A CA 1.302 53.323 52.037 -0.027 0.000 0.617 134 A CB -1.804 17.206 19.000 0.017 0.000 0.827 134 A HN 0.126 nan 8.150 nan 0.000 0.443 135 L N 0.204 121.395 121.223 -0.054 0.000 2.137 135 L HA -0.240 4.100 4.340 0.000 0.000 0.213 135 L C 1.743 178.566 176.870 -0.077 0.000 1.085 135 L CA 2.903 57.713 54.840 -0.050 0.000 0.760 135 L CB -1.041 40.996 42.059 -0.036 0.000 0.893 135 L HN 0.566 nan 8.230 nan 0.000 0.434 136 D N -0.890 119.411 120.400 -0.164 0.000 2.289 136 D HA -0.156 4.484 4.640 0.000 0.000 0.207 136 D C 2.230 178.452 176.300 -0.130 0.000 0.966 136 D CA 0.573 54.462 54.000 -0.184 0.000 0.868 136 D CB 0.181 40.760 40.800 -0.368 0.000 0.943 136 D HN 0.202 nan 8.370 nan 0.000 0.514 137 K N 0.216 120.543 120.400 -0.121 0.000 2.167 137 K HA -0.072 4.248 4.320 0.000 0.000 0.203 137 K C 1.567 178.163 176.600 -0.006 0.000 1.052 137 K CA 0.862 57.136 56.287 -0.021 0.000 0.956 137 K CB 0.172 32.679 32.500 0.013 0.000 0.735 137 K HN 0.211 nan 8.250 nan 0.000 0.451 138 E N 0.369 120.559 120.200 -0.017 0.000 2.076 138 E HA -0.154 4.196 4.350 0.000 0.000 0.190 138 E C 1.894 178.491 176.600 -0.005 0.000 0.979 138 E CA 0.582 56.978 56.400 -0.007 0.000 0.807 138 E CB 0.029 29.724 29.700 -0.008 0.000 0.761 138 E HN 0.121 nan 8.360 nan 0.000 0.454 139 L N 1.339 122.556 121.223 -0.010 0.000 2.109 139 L HA -0.090 4.250 4.340 0.000 0.000 0.207 139 L C 2.186 179.058 176.870 0.003 0.000 1.086 139 L CA 1.527 56.365 54.840 -0.003 0.000 0.760 139 L CB -0.381 41.676 42.059 -0.004 0.000 0.910 139 L HN -0.086 nan 8.230 nan 0.000 0.437 140 K N -0.188 120.216 120.400 0.007 0.000 2.097 140 K HA 0.023 4.343 4.320 0.000 0.000 0.206 140 K C 1.725 178.335 176.600 0.017 0.000 1.049 140 K CA 1.087 57.386 56.287 0.020 0.000 0.933 140 K CB -0.383 32.140 32.500 0.038 0.000 0.717 140 K HN 0.246 nan 8.250 nan 0.000 0.442 141 A N 0.234 123.062 122.820 0.013 0.000 2.250 141 A HA -0.015 4.305 4.320 0.000 0.000 0.208 141 A C 0.405 177.994 177.584 0.007 0.000 1.254 141 A CA 0.817 52.861 52.037 0.011 0.000 0.858 141 A CB -0.249 18.758 19.000 0.011 0.000 0.820 141 A HN 0.218 nan 8.150 nan 0.000 0.484 142 K N -1.597 118.807 120.400 0.006 0.000 2.788 142 K HA 0.248 4.568 4.320 0.000 0.000 0.190 142 K C 0.640 177.241 176.600 0.002 0.000 1.143 142 K CA 0.235 56.523 56.287 0.003 0.000 1.099 142 K CB 0.477 32.977 32.500 -0.000 0.000 0.767 142 K HN 0.565 nan 8.250 nan 0.000 0.466 143 G N 2.275 111.078 108.800 0.006 0.000 2.225 143 G HA2 -0.281 3.679 3.960 0.000 0.000 0.267 143 G HA3 -0.281 3.679 3.960 0.000 0.000 0.267 143 G C -0.170 174.733 174.900 0.005 0.000 1.024 143 G CA 0.769 45.873 45.100 0.006 0.000 0.784 143 G HN 0.098 nan 8.290 nan 0.000 0.507 144 K N -0.295 120.109 120.400 0.007 0.000 2.443 144 K HA 0.735 5.055 4.320 0.000 0.000 0.251 144 K C 0.185 176.796 176.600 0.017 0.000 0.972 144 K CA -0.091 56.200 56.287 0.007 0.000 0.833 144 K CB 1.974 34.473 32.500 -0.001 0.000 1.317 144 K HN 0.518 nan 8.250 nan 0.000 0.441 145 S N -1.099 114.617 115.700 0.027 0.000 2.664 145 S HA 0.633 5.103 4.470 0.000 0.000 0.304 145 S C 0.676 175.304 174.600 0.046 0.000 1.099 145 S CA -0.353 57.871 58.200 0.040 0.000 1.003 145 S CB 1.831 65.064 63.200 0.055 0.000 1.092 145 S HN 0.578 nan 8.310 nan 0.000 0.525 146 A N 0.252 123.098 122.820 0.043 0.000 1.984 146 A HA 0.543 4.863 4.320 0.000 0.000 0.214 146 A C 0.395 178.033 177.584 0.091 0.000 1.173 146 A CA 0.610 52.674 52.037 0.045 0.000 0.673 146 A CB -0.496 18.504 19.000 0.001 0.000 0.830 146 A HN 1.064 nan 8.150 nan 0.000 0.453 147 L N -1.621 119.676 121.223 0.123 0.000 2.556 147 L HA 0.727 5.068 4.340 0.000 0.000 0.257 147 L C -1.620 175.376 176.870 0.210 0.000 0.955 147 L CA -0.259 54.690 54.840 0.182 0.000 0.850 147 L CB 1.762 43.939 42.059 0.196 0.000 1.398 147 L HN 0.230 nan 8.230 nan 0.000 0.412 148 M N 5.032 124.784 119.600 0.252 0.000 2.294 148 M HA 0.567 5.047 4.480 0.000 0.000 0.280 148 M C -1.726 174.729 176.300 0.257 0.000 1.085 148 M CA -0.277 55.128 55.300 0.176 0.000 0.969 148 M CB 2.070 34.725 32.600 0.093 0.000 1.770 148 M HN 0.595 nan 8.290 nan 0.000 0.485 149 F N -0.019 119.929 119.950 -0.003 0.000 2.686 149 F HA 0.574 5.101 4.527 -0.000 0.000 0.311 149 F C -0.494 175.214 175.800 -0.152 0.000 1.128 149 F CA -1.309 56.645 58.000 -0.078 0.000 0.946 149 F CB 0.777 39.813 39.000 0.060 0.000 1.336 149 F HN 0.487 nan 8.300 nan 0.000 0.457 150 N N 1.905 120.446 118.700 -0.264 0.000 2.396 150 N HA 0.067 4.807 4.740 0.000 0.000 0.287 150 N C 0.310 175.729 175.510 -0.153 0.000 1.316 150 N CA 0.206 53.030 53.050 -0.376 0.000 0.972 150 N CB 0.114 38.141 38.487 -0.767 0.000 1.341 150 N HN 0.798 nan 8.380 nan 0.000 0.487 151 L N 1.842 122.936 121.223 -0.215 0.000 2.599 151 L HA 0.032 4.372 4.340 0.000 0.000 0.230 151 L C 1.327 178.198 176.870 0.001 0.000 1.141 151 L CA 0.305 55.065 54.840 -0.134 0.000 0.877 151 L CB -0.020 41.894 42.059 -0.242 0.000 1.009 151 L HN 0.475 nan 8.230 nan 0.000 0.447 152 Q N -0.549 119.261 119.800 0.016 0.000 2.384 152 Q HA 0.160 4.500 4.340 0.000 0.000 0.207 152 Q C 0.089 176.161 176.000 0.120 0.000 0.904 152 Q CA 0.439 56.272 55.803 0.050 0.000 0.933 152 Q CB 0.869 29.622 28.738 0.025 0.000 1.077 152 Q HN 0.255 nan 8.270 nan 0.000 0.522 153 E N 1.672 122.006 120.200 0.223 0.000 2.145 153 E HA 0.174 4.524 4.350 0.000 0.000 0.262 153 E C -1.772 175.099 176.600 0.452 0.000 0.883 153 E CA -2.099 54.499 56.400 0.330 0.000 0.748 153 E CB 1.931 31.928 29.700 0.495 0.000 1.140 153 E HN -0.100 nan 8.360 nan 0.000 0.417 154 P HA -0.251 nan 4.420 nan 0.000 0.217 154 P C 1.426 179.055 177.300 0.548 0.000 1.151 154 P CA 1.171 64.527 63.100 0.427 0.000 0.849 154 P CB 0.119 32.076 31.700 0.427 0.000 0.787 155 Y N 0.302 120.688 120.300 0.144 0.000 2.219 155 Y HA -0.247 4.303 4.550 -0.000 0.000 0.283 155 Y C 2.010 178.001 175.900 0.152 0.000 1.191 155 Y CA 1.795 59.924 58.100 0.047 0.000 1.199 155 Y CB -1.027 37.229 38.460 -0.339 0.000 0.972 155 Y HN -0.194 nan 8.280 nan 0.000 0.527 156 F N -1.153 119.080 119.950 0.472 0.000 2.416 156 F HA -0.049 4.478 4.527 0.000 0.000 0.296 156 F C 2.517 178.535 175.800 0.363 0.000 1.099 156 F CA 1.368 59.613 58.000 0.409 0.000 1.427 156 F CB -0.708 38.618 39.000 0.543 0.000 1.079 156 F HN 0.101 nan 8.300 nan 0.000 0.536 157 T N -3.679 111.230 114.554 0.591 0.000 3.044 157 T HA -0.130 4.220 4.350 0.000 0.000 0.250 157 T C 1.840 176.685 174.700 0.240 0.000 1.081 157 T CA -0.130 62.225 62.100 0.425 0.000 1.040 157 T CB -0.696 68.412 68.868 0.402 0.000 0.962 157 T HN 0.500 nan 8.240 nan 0.000 0.506 158 W N 2.853 124.264 121.300 0.185 0.000 2.325 158 W HA -0.073 4.587 4.660 -0.000 0.000 0.299 158 W C -1.755 174.772 176.519 0.014 0.000 1.215 158 W CA 1.085 58.515 57.345 0.142 0.000 1.244 158 W CB -1.103 28.544 29.460 0.311 0.000 1.140 158 W HN 0.308 nan 8.180 nan 0.000 0.523 159 P HA -0.223 nan 4.420 nan 0.000 0.215 159 P C 2.104 179.274 177.300 -0.217 0.000 1.153 159 P CA 1.751 64.795 63.100 -0.092 0.000 0.853 159 P CB -0.502 31.221 31.700 0.038 0.000 0.788 160 L N -1.247 119.812 121.223 -0.274 0.000 2.156 160 L HA -0.080 4.260 4.340 0.000 0.000 0.208 160 L C 2.078 178.609 176.870 -0.564 0.000 1.095 160 L CA 1.347 55.849 54.840 -0.563 0.000 0.770 160 L CB -0.407 41.097 42.059 -0.925 0.000 0.914 160 L HN -0.046 nan 8.230 nan 0.000 0.439 161 I N -0.420 119.828 120.570 -0.537 0.000 2.353 161 I HA -0.191 3.979 4.170 0.000 0.000 0.248 161 I C 2.513 178.241 176.117 -0.649 0.000 1.119 161 I CA 1.018 61.973 61.300 -0.575 0.000 1.417 161 I CB -0.206 37.429 38.000 -0.609 0.000 1.078 161 I HN 0.226 nan 8.210 nan 0.000 0.421 162 A N 0.363 122.681 122.820 -0.836 0.000 2.030 162 A HA 0.168 4.488 4.320 0.000 0.000 0.215 162 A C 2.500 179.927 177.584 -0.261 0.000 1.164 162 A CA 0.932 52.595 52.037 -0.624 0.000 0.697 162 A CB -0.451 18.087 19.000 -0.771 0.000 0.827 162 A HN 0.340 nan 8.150 nan 0.000 0.457 163 A N 0.427 123.130 122.820 -0.195 0.000 1.896 163 A HA -0.288 4.032 4.320 0.000 0.000 0.220 163 A C 1.642 179.230 177.584 0.007 0.000 1.206 163 A CA 2.328 54.345 52.037 -0.034 0.000 0.647 163 A CB -0.605 18.438 19.000 0.071 0.000 0.828 163 A HN 0.434 nan 8.150 nan 0.000 0.455 164 D N -2.725 117.707 120.400 0.054 0.000 2.460 164 D HA 0.390 5.030 4.640 0.000 0.000 0.229 164 D C 0.876 177.169 176.300 -0.013 0.000 1.170 164 D CA 1.103 55.097 54.000 -0.010 0.000 0.827 164 D CB -0.073 40.687 40.800 -0.067 0.000 0.973 164 D HN 0.523 nan 8.370 nan 0.000 0.496 165 G N -1.154 107.639 108.800 -0.013 0.000 2.905 165 G HA2 -0.110 3.851 3.960 0.000 0.000 0.196 165 G HA3 -0.110 3.851 3.960 0.000 0.000 0.196 165 G C 0.846 175.786 174.900 0.066 0.000 1.044 165 G CA -0.207 44.915 45.100 0.036 0.000 0.778 165 G HN 0.543 nan 8.290 nan 0.000 0.474 166 G N 0.496 109.243 108.800 -0.088 0.000 2.562 166 G HA2 0.577 4.537 3.960 0.000 0.000 0.233 166 G HA3 0.577 4.537 3.960 0.000 0.000 0.233 166 G C -0.195 174.693 174.900 -0.019 0.000 1.266 166 G CA 1.104 46.092 45.100 -0.186 0.000 0.852 166 G HN 1.773 nan 8.290 nan 0.000 0.581 167 Y N -2.417 117.965 120.300 0.137 0.000 2.677 167 Y HA 0.686 5.236 4.550 0.000 0.000 0.334 167 Y C 0.540 176.689 175.900 0.416 0.000 1.196 167 Y CA -0.733 57.558 58.100 0.319 0.000 1.059 167 Y CB 0.525 39.084 38.460 0.166 0.000 1.315 167 Y HN 0.727 nan 8.280 nan 0.000 0.455 168 A N 1.206 124.287 122.820 0.434 0.000 1.903 168 A HA 0.428 4.748 4.320 0.000 0.000 0.217 168 A C -0.431 176.972 177.584 -0.302 0.000 1.387 168 A CA 0.932 52.840 52.037 -0.216 0.000 0.604 168 A CB -0.445 18.029 19.000 -0.876 0.000 1.043 168 A HN 0.548 nan 8.150 nan 0.000 0.481 169 F N -0.672 119.434 119.950 0.260 0.000 2.520 169 F HA 0.560 5.087 4.527 0.000 0.000 0.322 169 F C 0.069 176.152 175.800 0.472 0.000 1.103 169 F CA -1.031 57.172 58.000 0.338 0.000 0.926 169 F CB 1.685 40.787 39.000 0.170 0.000 1.154 169 F HN 0.079 nan 8.300 nan 0.000 0.453 170 K N 2.066 122.785 120.400 0.532 0.000 2.298 170 K HA 0.177 4.498 4.320 0.000 0.000 0.280 170 K C -1.494 175.268 176.600 0.269 0.000 1.032 170 K CA -0.103 56.321 56.287 0.227 0.000 0.958 170 K CB 0.267 32.821 32.500 0.088 0.000 0.978 170 K HN 0.551 nan 8.250 nan 0.000 0.472 171 Y N 2.472 122.765 120.300 -0.012 0.000 2.308 171 Y HA 0.393 4.943 4.550 0.000 0.000 0.329 171 Y C -0.584 175.248 175.900 -0.114 0.000 1.111 171 Y CA -0.175 57.806 58.100 -0.198 0.000 1.179 171 Y CB 1.153 39.405 38.460 -0.348 0.000 1.201 171 Y HN 0.799 nan 8.280 nan 0.000 0.483 172 E N 3.464 123.337 120.200 -0.546 0.000 2.380 172 E HA 0.252 4.603 4.350 0.000 0.000 0.281 172 E C -1.010 175.340 176.600 -0.416 0.000 0.999 172 E CA -0.488 55.711 56.400 -0.335 0.000 0.800 172 E CB 0.796 30.405 29.700 -0.151 0.000 1.228 172 E HN 0.667 nan 8.360 nan 0.000 0.436 173 N N 2.491 121.035 118.700 -0.260 0.000 2.727 173 N HA -0.206 4.534 4.740 0.000 0.000 0.249 173 N C -0.073 175.268 175.510 -0.280 0.000 1.048 173 N CA 1.434 54.362 53.050 -0.202 0.000 0.714 173 N CB -1.004 37.393 38.487 -0.151 0.000 0.959 173 N HN 1.080 nan 8.380 nan 0.000 0.544 174 G N 0.170 108.734 108.800 -0.393 0.000 2.370 174 G HA2 -0.284 3.676 3.960 0.000 0.000 0.293 174 G HA3 -0.284 3.676 3.960 0.000 0.000 0.293 174 G C -0.209 174.373 174.900 -0.530 0.000 0.992 174 G CA 1.423 46.317 45.100 -0.343 0.000 1.247 174 G HN 0.796 nan 8.290 nan 0.000 0.505 175 K N -1.004 118.647 120.400 -1.248 0.000 2.842 175 K HA 0.301 4.621 4.320 0.000 0.000 0.291 175 K C -1.193 175.017 176.600 -0.650 0.000 1.089 175 K CA -0.966 54.932 56.287 -0.648 0.000 0.883 175 K CB 0.610 32.947 32.500 -0.272 0.000 1.423 175 K HN 0.065 nan 8.250 nan 0.000 0.368 176 Y N 1.771 122.027 120.300 -0.074 0.000 2.393 176 Y HA 0.105 4.655 4.550 0.000 0.000 0.338 176 Y C 0.351 176.237 175.900 -0.024 0.000 1.029 176 Y CA 0.074 58.204 58.100 0.050 0.000 1.239 176 Y CB 0.823 39.331 38.460 0.080 0.000 1.170 176 Y HN 0.382 nan 8.280 nan 0.000 0.515 177 D N 5.066 125.579 120.400 0.188 0.000 2.352 177 D HA 0.028 4.669 4.640 0.000 0.000 0.245 177 D C 1.089 177.527 176.300 0.229 0.000 1.224 177 D CA -0.140 53.946 54.000 0.142 0.000 0.879 177 D CB 0.534 41.411 40.800 0.128 0.000 1.057 177 D HN 0.706 nan 8.370 nan 0.000 0.491 178 I N 0.777 121.409 120.570 0.104 0.000 3.083 178 I HA -0.080 4.090 4.170 0.000 0.000 0.273 178 I C 1.152 177.441 176.117 0.287 0.000 1.297 178 I CA 0.656 62.019 61.300 0.104 0.000 1.452 178 I CB 0.099 38.073 38.000 -0.044 0.000 1.078 178 I HN -0.015 nan 8.210 nan 0.000 0.484 179 K N 0.862 121.399 120.400 0.229 0.000 2.334 179 K HA 0.109 4.429 4.320 0.000 0.000 0.195 179 K C 0.224 176.954 176.600 0.217 0.000 1.045 179 K CA 0.343 56.747 56.287 0.196 0.000 1.004 179 K CB 0.009 32.585 32.500 0.126 0.000 0.837 179 K HN 0.266 nan 8.250 nan 0.000 0.510 180 D N 1.017 121.576 120.400 0.266 0.000 2.456 180 D HA 0.134 4.774 4.640 0.000 0.000 0.219 180 D C -1.185 175.337 176.300 0.369 0.000 1.126 180 D CA -0.241 53.928 54.000 0.281 0.000 0.890 180 D CB 0.426 41.380 40.800 0.258 0.000 1.025 180 D HN -0.271 nan 8.370 nan 0.000 0.511 181 V N 2.777 122.827 119.914 0.226 0.000 2.495 181 V HA 0.605 4.726 4.120 0.000 0.000 0.298 181 V C 1.197 177.170 176.094 -0.202 0.000 1.031 181 V CA -0.888 61.440 62.300 0.046 0.000 0.871 181 V CB 1.989 33.799 31.823 -0.022 0.000 0.988 181 V HN 0.604 nan 8.190 nan 0.000 0.432 182 G N 2.480 110.822 108.800 -0.763 0.000 4.125 182 G HA2 0.287 4.247 3.960 0.000 0.000 0.301 182 G HA3 0.287 4.247 3.960 0.000 0.000 0.301 182 G C 0.629 175.242 174.900 -0.477 0.000 1.273 182 G CA 0.052 44.413 45.100 -1.233 0.000 1.095 182 G HN 0.526 nan 8.290 nan 0.000 0.582 183 V N -0.383 119.416 119.914 -0.192 0.000 3.052 183 V HA 0.022 4.143 4.120 0.000 0.000 0.254 183 V C 1.551 177.615 176.094 -0.050 0.000 1.100 183 V CA 1.634 63.919 62.300 -0.024 0.000 1.112 183 V CB 0.593 32.419 31.823 0.005 0.000 0.738 183 V HN 0.403 nan 8.190 nan 0.000 0.469 184 D N -0.333 120.022 120.400 -0.075 0.000 2.501 184 D HA 0.097 4.737 4.640 0.000 0.000 0.224 184 D C 0.428 176.700 176.300 -0.047 0.000 1.202 184 D CA -0.204 53.769 54.000 -0.045 0.000 0.829 184 D CB -0.060 40.726 40.800 -0.023 0.000 1.023 184 D HN 0.594 nan 8.370 nan 0.000 0.499 185 N N -0.472 118.181 118.700 -0.078 0.000 2.408 185 N HA 0.277 5.018 4.740 0.000 0.000 0.260 185 N C 1.362 176.857 175.510 -0.026 0.000 1.242 185 N CA 0.078 53.101 53.050 -0.045 0.000 0.959 185 N CB 0.493 38.952 38.487 -0.046 0.000 1.201 185 N HN -0.141 nan 8.380 nan 0.000 0.511 186 A N 0.375 123.193 122.820 -0.004 0.000 1.903 186 A HA -0.120 4.200 4.320 0.000 0.000 0.219 186 A C 2.088 179.673 177.584 0.003 0.000 1.191 186 A CA 2.374 54.412 52.037 0.002 0.000 0.638 186 A CB -1.878 17.126 19.000 0.007 0.000 0.823 186 A HN 0.841 nan 8.150 nan 0.000 0.451 187 G N -0.711 108.088 108.800 -0.002 0.000 2.491 187 G HA2 -0.076 3.885 3.960 0.000 0.000 0.218 187 G HA3 -0.076 3.885 3.960 0.000 0.000 0.218 187 G C 1.808 176.692 174.900 -0.027 0.000 1.180 187 G CA 1.905 47.005 45.100 -0.001 0.000 0.774 187 G HN 0.946 nan 8.290 nan 0.000 0.562 188 A N 0.775 123.543 122.820 -0.087 0.000 1.877 188 A HA -0.030 4.290 4.320 0.000 0.000 0.216 188 A C 2.317 179.852 177.584 -0.081 0.000 1.186 188 A CA 2.024 53.978 52.037 -0.138 0.000 0.620 188 A CB -0.383 18.534 19.000 -0.138 0.000 0.822 188 A HN 0.398 nan 8.150 nan 0.000 0.443 189 K N -0.365 120.012 120.400 -0.038 0.000 2.147 189 K HA -0.062 4.258 4.320 0.000 0.000 0.205 189 K C 2.164 178.772 176.600 0.013 0.000 1.049 189 K CA 1.098 57.377 56.287 -0.014 0.000 0.936 189 K CB -0.266 32.233 32.500 -0.002 0.000 0.722 189 K HN 0.465 nan 8.250 nan 0.000 0.446 190 A N 1.077 123.933 122.820 0.059 0.000 1.970 190 A HA 0.030 4.350 4.320 0.000 0.000 0.216 190 A C 2.378 180.039 177.584 0.129 0.000 1.170 190 A CA 1.362 53.499 52.037 0.167 0.000 0.645 190 A CB -0.745 18.401 19.000 0.244 0.000 0.816 190 A HN 0.376 nan 8.150 nan 0.000 0.447 191 G N -0.185 108.584 108.800 -0.052 0.000 2.421 191 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 191 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 191 G C 1.553 176.229 174.900 -0.373 0.000 1.171 191 G CA 0.950 45.743 45.100 -0.513 0.000 0.775 191 G HN 0.385 nan 8.290 nan 0.000 0.543 192 L N 1.234 122.343 121.223 -0.189 0.000 2.083 192 L HA -0.102 4.238 4.340 0.000 0.000 0.209 192 L C 3.377 180.204 176.870 -0.072 0.000 1.083 192 L CA 1.992 56.764 54.840 -0.113 0.000 0.752 192 L CB -0.563 41.459 42.059 -0.062 0.000 0.899 192 L HN 0.512 nan 8.230 nan 0.000 0.433 193 T N -3.184 111.351 114.554 -0.032 0.000 2.746 193 T HA -0.279 4.071 4.350 0.000 0.000 0.267 193 T C 1.736 176.436 174.700 0.000 0.000 1.039 193 T CA 1.180 63.281 62.100 0.002 0.000 1.142 193 T CB -0.817 68.082 68.868 0.052 0.000 0.866 193 T HN 0.255 nan 8.240 nan 0.000 0.444 194 F N 1.738 121.603 119.950 -0.142 0.000 2.126 194 F HA 0.056 4.583 4.527 -0.000 0.000 0.299 194 F C 2.023 177.742 175.800 -0.134 0.000 1.096 194 F CA 0.898 58.810 58.000 -0.146 0.000 1.255 194 F CB -0.627 38.164 39.000 -0.347 0.000 0.997 194 F HN 0.138 nan 8.300 nan 0.000 0.479 195 L N -0.057 121.091 121.223 -0.125 0.000 1.970 195 L HA -0.197 4.143 4.340 0.000 0.000 0.212 195 L C 2.344 179.143 176.870 -0.119 0.000 1.071 195 L CA 1.843 56.621 54.840 -0.102 0.000 0.751 195 L CB -1.162 40.866 42.059 -0.051 0.000 0.889 195 L HN 0.034 nan 8.230 nan 0.000 0.432 196 V N -0.039 119.818 119.914 -0.096 0.000 2.469 196 V HA -0.309 3.811 4.120 0.000 0.000 0.251 196 V C 2.260 178.285 176.094 -0.116 0.000 1.064 196 V CA 1.948 64.196 62.300 -0.086 0.000 1.066 196 V CB -0.809 30.979 31.823 -0.059 0.000 0.667 196 V HN 0.503 nan 8.190 nan 0.000 0.461 197 D N -0.258 120.048 120.400 -0.157 0.000 2.144 197 D HA -0.094 4.546 4.640 0.000 0.000 0.200 197 D C 2.161 178.325 176.300 -0.227 0.000 0.978 197 D CA 0.978 54.870 54.000 -0.179 0.000 0.833 197 D CB -0.183 40.505 40.800 -0.188 0.000 0.961 197 D HN 0.325 nan 8.370 nan 0.000 0.470 198 L N 0.427 121.478 121.223 -0.286 0.000 2.012 198 L HA -0.192 4.148 4.340 0.000 0.000 0.210 198 L C 2.477 179.270 176.870 -0.129 0.000 1.073 198 L CA 0.926 55.656 54.840 -0.184 0.000 0.748 198 L CB -0.317 41.678 42.059 -0.106 0.000 0.891 198 L HN 0.067 nan 8.230 nan 0.000 0.431 199 I N -0.560 119.944 120.570 -0.109 0.000 2.113 199 I HA -0.279 3.892 4.170 0.000 0.000 0.238 199 I C 2.507 178.556 176.117 -0.112 0.000 1.070 199 I CA 1.082 62.328 61.300 -0.091 0.000 1.332 199 I CB -0.403 37.550 38.000 -0.079 0.000 1.044 199 I HN 0.191 nan 8.210 nan 0.000 0.402 200 K N 0.890 121.221 120.400 -0.115 0.000 2.152 200 K HA -0.150 4.171 4.320 0.000 0.000 0.206 200 K C 1.305 177.818 176.600 -0.147 0.000 1.048 200 K CA 1.379 57.601 56.287 -0.108 0.000 0.933 200 K CB -0.997 31.450 32.500 -0.090 0.000 0.721 200 K HN 0.506 nan 8.250 nan 0.000 0.447 201 N N 0.984 119.550 118.700 -0.222 0.000 2.383 201 N HA 0.004 4.744 4.740 0.000 0.000 0.192 201 N C -0.849 174.373 175.510 -0.481 0.000 1.141 201 N CA -0.125 52.718 53.050 -0.346 0.000 0.851 201 N CB 0.080 38.309 38.487 -0.429 0.000 0.976 201 N HN 0.075 nan 8.380 nan 0.000 0.465 202 K N 0.073 120.309 120.400 -0.274 0.000 3.619 202 K HA -0.228 4.092 4.320 0.000 0.000 0.275 202 K C -0.768 175.796 176.600 -0.060 0.000 0.993 202 K CA 0.557 56.753 56.287 -0.150 0.000 0.787 202 K CB -1.795 30.650 32.500 -0.093 0.000 1.431 202 K HN 0.624 nan 8.250 nan 0.000 0.451 203 H N -1.124 117.936 119.070 -0.016 0.000 3.233 203 H HA 0.307 4.863 4.556 0.000 0.000 0.263 203 H C -0.014 175.324 175.328 0.016 0.000 1.168 203 H CA -0.330 55.722 56.048 0.007 0.000 1.159 203 H CB 0.688 30.456 29.762 0.009 0.000 1.593 203 H HN 0.296 nan 8.280 nan 0.000 0.580 204 M N 0.945 120.599 119.600 0.091 0.000 2.490 204 M HA 0.245 4.725 4.480 0.000 0.000 0.286 204 M C -1.987 174.298 176.300 -0.026 0.000 1.185 204 M CA -0.356 54.960 55.300 0.028 0.000 0.912 204 M CB 2.105 34.718 32.600 0.022 0.000 1.744 204 M HN -0.021 nan 8.290 nan 0.000 0.494 205 N N 2.242 120.912 118.700 -0.050 0.000 2.437 205 N HA 0.516 5.256 4.740 0.000 0.000 0.259 205 N C 0.543 176.003 175.510 -0.085 0.000 0.983 205 N CA -0.034 52.982 53.050 -0.056 0.000 0.937 205 N CB 1.726 40.187 38.487 -0.043 0.000 1.122 205 N HN 0.769 nan 8.380 nan 0.000 0.499 206 A N 1.445 124.221 122.820 -0.073 0.000 2.076 206 A HA -0.184 4.136 4.320 0.000 0.000 0.220 206 A C 2.166 179.707 177.584 -0.072 0.000 1.160 206 A CA 0.994 52.985 52.037 -0.077 0.000 0.653 206 A CB -0.611 18.355 19.000 -0.057 0.000 0.801 206 A HN 0.836 nan 8.150 nan 0.000 0.455 207 C N -0.351 118.913 119.300 -0.060 0.000 2.457 207 C HA 0.043 4.504 4.460 0.000 0.000 0.278 207 C C 1.357 176.312 174.990 -0.058 0.000 1.309 207 C CA 1.045 60.034 59.018 -0.048 0.000 1.735 207 C CB -1.511 26.208 27.740 -0.034 0.000 1.992 207 C HN 0.546 nan 8.230 nan 0.000 0.493 208 T N 3.707 118.212 114.554 -0.081 0.000 2.718 208 T HA 0.110 4.460 4.350 0.000 0.000 0.265 208 T C -0.094 174.542 174.700 -0.108 0.000 1.014 208 T CA 1.041 63.082 62.100 -0.099 0.000 1.172 208 T CB -0.041 68.741 68.868 -0.143 0.000 1.007 208 T HN 0.772 nan 8.240 nan 0.000 0.500 209 D N 1.755 122.111 120.400 -0.073 0.000 2.723 209 D HA 0.146 4.786 4.640 0.000 0.000 0.247 209 D C 1.034 177.301 176.300 -0.056 0.000 1.134 209 D CA -0.886 53.085 54.000 -0.048 0.000 1.099 209 D CB 0.125 40.928 40.800 0.005 0.000 1.287 209 D HN 0.304 nan 8.370 nan 0.000 0.634 210 Y N 0.639 120.876 120.300 -0.105 0.000 2.109 210 Y HA -0.134 4.416 4.550 -0.000 0.000 0.285 210 Y C 2.675 178.555 175.900 -0.033 0.000 1.131 210 Y CA 2.472 60.512 58.100 -0.100 0.000 1.121 210 Y CB -0.484 37.936 38.460 -0.066 0.000 0.987 210 Y HN 0.314 nan 8.280 nan 0.000 0.495 211 S N 0.574 116.427 115.700 0.255 0.000 2.359 211 S HA -0.244 4.226 4.470 0.000 0.000 0.223 211 S C 2.098 176.737 174.600 0.066 0.000 1.039 211 S CA 1.898 60.204 58.200 0.177 0.000 1.042 211 S CB -0.697 62.576 63.200 0.121 0.000 0.915 211 S HN 0.463 nan 8.310 nan 0.000 0.439 212 I N 1.617 122.205 120.570 0.030 0.000 2.151 212 I HA -0.290 3.881 4.170 0.000 0.000 0.243 212 I C 2.679 178.787 176.117 -0.015 0.000 1.080 212 I CA 1.385 62.688 61.300 0.005 0.000 1.339 212 I CB -0.508 37.486 38.000 -0.010 0.000 1.039 212 I HN 0.293 nan 8.210 nan 0.000 0.409 213 A N -0.087 122.693 122.820 -0.067 0.000 1.930 213 A HA -0.239 4.082 4.320 0.000 0.000 0.217 213 A C 2.302 179.853 177.584 -0.055 0.000 1.175 213 A CA 1.661 53.654 52.037 -0.073 0.000 0.627 213 A CB -0.600 18.312 19.000 -0.146 0.000 0.815 213 A HN 0.511 nan 8.150 nan 0.000 0.443 214 E N -0.174 119.955 120.200 -0.118 0.000 2.204 214 E HA -0.084 4.266 4.350 0.000 0.000 0.194 214 E C 1.946 178.584 176.600 0.064 0.000 0.989 214 E CA 0.848 57.215 56.400 -0.053 0.000 0.824 214 E CB -0.164 29.513 29.700 -0.039 0.000 0.756 214 E HN 0.574 nan 8.360 nan 0.000 0.477 215 A N 1.117 123.971 122.820 0.056 0.000 1.861 215 A HA 0.110 4.430 4.320 0.000 0.000 0.212 215 A C 2.423 180.051 177.584 0.074 0.000 1.199 215 A CA 1.166 53.243 52.037 0.067 0.000 0.613 215 A CB -0.768 18.262 19.000 0.050 0.000 0.846 215 A HN 0.356 nan 8.150 nan 0.000 0.446 216 A N -1.247 121.614 122.820 0.069 0.000 1.997 216 A HA -0.152 4.168 4.320 0.000 0.000 0.221 216 A C 2.036 179.679 177.584 0.099 0.000 1.172 216 A CA 1.907 53.986 52.037 0.070 0.000 0.645 216 A CB -0.671 18.370 19.000 0.068 0.000 0.813 216 A HN 0.696 nan 8.150 nan 0.000 0.454 217 F N 0.522 120.469 119.950 -0.005 0.000 2.147 217 F HA -0.002 4.526 4.527 0.002 0.000 0.291 217 F C 2.011 177.811 175.800 -0.000 0.000 1.093 217 F CA 1.581 59.580 58.000 -0.002 0.000 1.263 217 F CB -0.406 38.585 39.000 -0.015 0.000 1.036 217 F HN 0.272 nan 8.300 nan 0.000 0.481 218 N N 0.257 119.094 118.700 0.227 0.000 2.205 218 N HA -0.177 4.563 4.740 0.000 0.000 0.186 218 N C 0.734 176.244 175.510 0.000 0.000 1.015 218 N CA 1.024 54.148 53.050 0.123 0.000 0.862 218 N CB -0.196 38.375 38.487 0.140 0.000 0.986 218 N HN 0.304 nan 8.380 nan 0.000 0.429 219 K N 0.377 120.773 120.400 -0.005 0.000 2.520 219 K HA 0.126 4.446 4.320 0.000 0.000 0.205 219 K C 0.912 177.472 176.600 -0.068 0.000 1.035 219 K CA 0.116 56.389 56.287 -0.024 0.000 1.188 219 K CB 0.463 32.964 32.500 0.002 0.000 0.894 219 K HN 0.207 nan 8.250 nan 0.000 0.497 220 G N 1.909 110.620 108.800 -0.149 0.000 2.238 220 G HA2 -0.389 3.571 3.960 0.000 0.000 0.270 220 G HA3 -0.389 3.571 3.960 0.000 0.000 0.270 220 G C 0.845 175.667 174.900 -0.130 0.000 0.977 220 G CA 1.066 46.057 45.100 -0.182 0.000 0.639 220 G HN 0.540 nan 8.290 nan 0.000 0.544 221 E N -0.053 120.101 120.200 -0.076 0.000 2.051 221 E HA -0.021 4.329 4.350 0.000 0.000 0.192 221 E C 0.974 177.564 176.600 -0.015 0.000 0.991 221 E CA 1.323 57.704 56.400 -0.031 0.000 0.799 221 E CB -0.148 29.550 29.700 -0.003 0.000 0.748 221 E HN 0.529 nan 8.360 nan 0.000 0.449 222 T N -0.050 114.507 114.554 0.005 0.000 2.902 222 T HA 0.416 4.766 4.350 0.000 0.000 0.283 222 T C 0.701 175.438 174.700 0.061 0.000 1.009 222 T CA -0.134 62.008 62.100 0.071 0.000 1.051 222 T CB 1.790 70.758 68.868 0.166 0.000 0.999 222 T HN 0.135 nan 8.240 nan 0.000 0.474 223 A N 2.671 125.550 122.820 0.099 0.000 2.016 223 A HA 0.309 4.629 4.320 0.000 0.000 0.217 223 A C 0.729 178.502 177.584 0.315 0.000 1.162 223 A CA 0.811 52.921 52.037 0.122 0.000 0.662 223 A CB -0.274 18.781 19.000 0.091 0.000 0.812 223 A HN 0.781 nan 8.150 nan 0.000 0.450 224 M N -2.164 117.645 119.600 0.348 0.000 2.520 224 M HA 0.487 4.967 4.480 0.000 0.000 0.283 224 M C -0.693 175.752 176.300 0.242 0.000 1.237 224 M CA -0.267 55.240 55.300 0.345 0.000 0.885 224 M CB 2.490 35.177 32.600 0.145 0.000 1.727 224 M HN 0.031 nan 8.290 nan 0.000 0.468 225 T N 0.992 115.543 114.554 -0.005 0.000 2.816 225 T HA 0.807 5.157 4.350 0.000 0.000 0.299 225 T C -2.013 172.617 174.700 -0.117 0.000 1.230 225 T CA -0.546 61.518 62.100 -0.059 0.000 1.007 225 T CB 1.471 70.191 68.868 -0.247 0.000 1.289 225 T HN 0.589 nan 8.240 nan 0.000 0.508 226 I N 3.519 124.080 120.570 -0.015 0.000 2.436 226 I HA 0.590 4.760 4.170 0.000 0.000 0.289 226 I C -0.069 176.138 176.117 0.150 0.000 1.010 226 I CA -0.743 60.553 61.300 -0.006 0.000 1.098 226 I CB 1.845 39.785 38.000 -0.101 0.000 1.266 226 I HN 0.517 nan 8.210 nan 0.000 0.434 227 N N 2.639 121.382 118.700 0.071 0.000 3.179 227 N HA 0.517 5.257 4.740 0.000 0.000 0.250 227 N C -1.134 174.236 175.510 -0.234 0.000 1.507 227 N CA -0.414 52.699 53.050 0.105 0.000 0.883 227 N CB 2.306 40.776 38.487 -0.029 0.000 1.435 227 N HN 0.673 nan 8.380 nan 0.000 0.532 228 G N 0.165 108.491 108.800 -0.790 0.000 2.471 228 G HA2 0.503 4.463 3.960 0.000 0.000 0.332 228 G HA3 0.503 4.463 3.960 0.000 0.000 0.332 228 G C -1.906 171.844 174.900 -1.917 0.000 1.176 228 G CA -1.297 42.846 45.100 -1.596 0.000 0.949 228 G HN 0.313 nan 8.290 nan 0.000 0.488 229 P HA -0.216 nan 4.420 nan 0.000 0.220 229 P C 1.480 177.952 177.300 -1.380 0.000 1.155 229 P CA 2.258 63.899 63.100 -2.431 0.000 0.880 229 P CB -0.041 30.632 31.700 -1.712 0.000 0.790 230 W N -0.002 121.001 121.300 -0.495 0.000 2.313 230 W HA -0.142 4.518 4.660 -0.000 0.000 0.293 230 W C 2.061 178.511 176.519 -0.115 0.000 1.216 230 W CA 1.190 58.402 57.345 -0.222 0.000 1.223 230 W CB -2.077 27.303 29.460 -0.133 0.000 1.138 230 W HN -0.110 nan 8.180 nan 0.000 0.535 231 A N 0.122 122.725 122.820 -0.362 0.000 2.066 231 A HA -0.046 4.274 4.320 0.000 0.000 0.218 231 A C 1.628 179.239 177.584 0.045 0.000 1.157 231 A CA 1.098 53.119 52.037 -0.026 0.000 0.670 231 A CB -1.286 17.656 19.000 -0.096 0.000 0.804 231 A HN 0.432 nan 8.150 nan 0.000 0.453 232 W N 0.366 121.585 121.300 -0.135 0.000 2.331 232 W HA -0.156 4.504 4.660 -0.000 0.000 0.291 232 W C 2.739 179.264 176.519 0.010 0.000 1.214 232 W CA 0.672 57.953 57.345 -0.107 0.000 1.228 232 W CB -1.506 27.940 29.460 -0.023 0.000 1.135 232 W HN 0.441 nan 8.180 nan 0.000 0.537 233 S N 0.922 116.778 115.700 0.260 0.000 2.359 233 S HA -0.217 4.253 4.470 0.000 0.000 0.222 233 S C 1.785 176.482 174.600 0.162 0.000 1.038 233 S CA 1.935 60.251 58.200 0.193 0.000 1.051 233 S CB -0.456 62.830 63.200 0.143 0.000 0.944 233 S HN 0.202 nan 8.310 nan 0.000 0.433 234 N N 1.488 120.276 118.700 0.147 0.000 2.223 234 N HA 0.002 4.742 4.740 0.000 0.000 0.185 234 N C 1.782 177.371 175.510 0.133 0.000 1.016 234 N CA 1.378 54.507 53.050 0.130 0.000 0.863 234 N CB -0.512 38.056 38.487 0.136 0.000 0.983 234 N HN 0.556 nan 8.380 nan 0.000 0.429 235 I N 0.645 121.288 120.570 0.122 0.000 2.546 235 I HA -0.138 4.032 4.170 0.000 0.000 0.255 235 I C 1.382 177.664 176.117 0.276 0.000 1.163 235 I CA 0.837 62.211 61.300 0.123 0.000 1.457 235 I CB -0.223 37.662 38.000 -0.193 0.000 1.092 235 I HN -0.085 nan 8.210 nan 0.000 0.434 236 D N 0.975 121.540 120.400 0.275 0.000 2.144 236 D HA -0.107 4.533 4.640 0.000 0.000 0.200 236 D C 2.119 178.511 176.300 0.153 0.000 0.978 236 D CA 1.361 55.512 54.000 0.251 0.000 0.833 236 D CB -0.040 40.881 40.800 0.202 0.000 0.961 236 D HN 0.229 nan 8.370 nan 0.000 0.470 237 T N 0.356 114.988 114.554 0.130 0.000 3.007 237 T HA -0.001 4.349 4.350 0.000 0.000 0.270 237 T C 1.071 175.820 174.700 0.081 0.000 1.107 237 T CA 0.417 62.572 62.100 0.092 0.000 1.118 237 T CB 0.218 69.136 68.868 0.083 0.000 0.889 237 T HN -0.050 nan 8.240 nan 0.000 0.506 238 S N 0.845 116.605 115.700 0.100 0.000 2.713 238 S HA 0.431 4.902 4.470 0.000 0.000 0.283 238 S C 0.162 174.803 174.600 0.067 0.000 1.161 238 S CA -0.821 57.425 58.200 0.077 0.000 0.999 238 S CB 1.115 64.364 63.200 0.081 0.000 1.039 238 S HN 0.023 nan 8.310 nan 0.000 0.548 239 K N 1.706 122.127 120.400 0.035 0.000 2.518 239 K HA 0.404 4.724 4.320 0.000 0.000 0.244 239 K C -1.360 175.241 176.600 0.001 0.000 1.232 239 K CA 0.020 56.315 56.287 0.014 0.000 1.189 239 K CB -0.090 32.409 32.500 -0.002 0.000 1.737 239 K HN 0.219 nan 8.250 nan 0.000 0.333 240 V N 1.601 121.536 119.914 0.035 0.000 2.483 240 V HA 0.207 4.327 4.120 0.000 0.000 0.297 240 V C -0.538 175.579 176.094 0.038 0.000 1.027 240 V CA -1.240 61.072 62.300 0.021 0.000 0.855 240 V CB 1.665 33.501 31.823 0.022 0.000 0.995 240 V HN 0.435 nan 8.190 nan 0.000 0.424 241 N N 4.864 123.527 118.700 -0.060 0.000 2.415 241 N HA 0.270 5.010 4.740 0.000 0.000 0.250 241 N C -0.852 174.576 175.510 -0.136 0.000 1.127 241 N CA -0.180 52.779 53.050 -0.152 0.000 0.945 241 N CB 0.125 38.528 38.487 -0.139 0.000 1.196 241 N HN 0.650 nan 8.380 nan 0.000 0.499 242 Y N 0.609 120.813 120.300 -0.161 0.000 2.549 242 Y HA 0.877 5.426 4.550 -0.001 0.000 0.339 242 Y C 0.283 175.949 175.900 -0.389 0.000 1.053 242 Y CA -1.653 56.317 58.100 -0.218 0.000 1.105 242 Y CB 0.886 39.377 38.460 0.052 0.000 1.258 242 Y HN 0.311 nan 8.280 nan 0.000 0.478 243 G N 0.720 109.234 108.800 -0.477 0.000 2.482 243 G HA2 0.574 4.534 3.960 0.000 0.000 0.317 243 G HA3 0.574 4.534 3.960 0.000 0.000 0.317 243 G C -2.008 172.859 174.900 -0.055 0.000 1.241 243 G CA -1.113 43.730 45.100 -0.429 0.000 0.967 243 G HN 0.656 nan 8.290 nan 0.000 0.482 244 V N 1.079 121.014 119.914 0.036 0.000 2.357 244 V HA 0.713 4.833 4.120 0.000 0.000 0.284 244 V C 0.311 176.480 176.094 0.124 0.000 1.018 244 V CA -0.356 61.990 62.300 0.076 0.000 0.841 244 V CB 1.025 32.812 31.823 -0.060 0.000 0.991 244 V HN 0.900 nan 8.190 nan 0.000 0.437 245 T N 2.904 117.551 114.554 0.154 0.000 2.778 245 T HA 0.496 4.846 4.350 0.000 0.000 0.293 245 T C -0.637 174.082 174.700 0.031 0.000 1.144 245 T CA -0.322 61.832 62.100 0.090 0.000 1.010 245 T CB 1.969 70.890 68.868 0.088 0.000 1.325 245 T HN 0.536 nan 8.240 nan 0.000 0.515 246 V N 3.409 123.322 119.914 -0.002 0.000 2.814 246 V HA 0.215 4.336 4.120 0.000 0.000 0.307 246 V C -0.012 176.048 176.094 -0.057 0.000 1.089 246 V CA -0.279 62.008 62.300 -0.021 0.000 1.212 246 V CB -0.025 31.781 31.823 -0.028 0.000 0.912 246 V HN 0.687 nan 8.190 nan 0.000 0.497 247 L N 8.698 129.893 121.223 -0.048 0.000 2.467 247 L HA 0.365 4.705 4.340 0.000 0.000 0.270 247 L C -1.770 175.026 176.870 -0.124 0.000 1.205 247 L CA -1.541 53.245 54.840 -0.089 0.000 0.828 247 L CB 0.088 42.142 42.059 -0.008 0.000 1.101 247 L HN 0.604 nan 8.230 nan 0.000 0.479 248 P HA 0.096 nan 4.420 nan 0.000 0.271 248 P C -0.511 176.784 177.300 -0.008 0.000 1.218 248 P CA -0.362 62.559 63.100 -0.298 0.000 0.780 248 P CB 0.288 31.572 31.700 -0.693 0.000 0.901 249 T N -0.123 114.469 114.554 0.063 0.000 2.868 249 T HA 0.411 4.762 4.350 0.000 0.000 0.292 249 T C -0.487 174.421 174.700 0.347 0.000 1.028 249 T CA -0.356 61.843 62.100 0.166 0.000 1.059 249 T CB 0.252 69.155 68.868 0.057 0.000 0.991 249 T HN 0.277 nan 8.240 nan 0.000 0.531 250 F N 1.706 121.698 119.950 0.070 0.000 2.493 250 F HA 0.482 5.009 4.527 0.000 0.000 0.329 250 F C 0.572 176.312 175.800 -0.100 0.000 1.126 250 F CA -1.729 56.227 58.000 -0.073 0.000 0.937 250 F CB 1.089 39.947 39.000 -0.237 0.000 1.146 250 F HN 0.901 nan 8.300 nan 0.000 0.442 251 K N 4.580 124.680 120.400 -0.499 0.000 3.035 251 K HA -0.219 4.101 4.320 0.000 0.000 0.262 251 K C 1.009 177.469 176.600 -0.233 0.000 1.024 251 K CA 0.870 56.874 56.287 -0.471 0.000 0.748 251 K CB -1.619 30.442 32.500 -0.731 0.000 1.247 251 K HN 1.403 nan 8.250 nan 0.000 0.482 252 G N -0.518 108.210 108.800 -0.121 0.000 2.220 252 G HA2 -0.344 3.616 3.960 0.000 0.000 0.269 252 G HA3 -0.344 3.616 3.960 0.000 0.000 0.269 252 G C 0.001 174.870 174.900 -0.053 0.000 0.977 252 G CA 0.727 45.785 45.100 -0.071 0.000 0.634 252 G HN 0.355 nan 8.290 nan 0.000 0.539 253 Q N 1.248 121.009 119.800 -0.064 0.000 2.261 253 Q HA 0.400 4.740 4.340 0.000 0.000 0.252 253 Q C -2.139 173.875 176.000 0.023 0.000 0.915 253 Q CA -1.750 54.033 55.803 -0.032 0.000 0.915 253 Q CB 1.753 30.459 28.738 -0.053 0.000 1.204 253 Q HN 0.360 nan 8.270 nan 0.000 0.421 254 P HA 0.059 nan 4.420 nan 0.000 0.274 254 P C -0.496 176.839 177.300 0.058 0.000 1.237 254 P CA -0.211 62.912 63.100 0.038 0.000 0.793 254 P CB 0.735 32.443 31.700 0.013 0.000 0.977 255 S N 1.181 116.935 115.700 0.089 0.000 2.565 255 S HA 0.144 4.614 4.470 0.000 0.000 0.276 255 S C 0.356 174.970 174.600 0.024 0.000 1.326 255 S CA -0.366 57.887 58.200 0.089 0.000 1.045 255 S CB -0.026 63.282 63.200 0.180 0.000 0.918 255 S HN 0.275 nan 8.310 nan 0.000 0.505 256 K N 3.592 123.972 120.400 -0.033 0.000 2.499 256 K HA 0.266 4.586 4.320 0.000 0.000 0.215 256 K C -2.686 173.913 176.600 -0.000 0.000 1.041 256 K CA -1.759 54.512 56.287 -0.028 0.000 1.031 256 K CB 0.836 33.301 32.500 -0.059 0.000 1.479 256 K HN 0.404 nan 8.250 nan 0.000 0.518 257 P HA -0.010 nan 4.420 nan 0.000 0.268 257 P C -0.510 176.924 177.300 0.223 0.000 1.205 257 P CA -0.240 62.924 63.100 0.106 0.000 0.771 257 P CB 0.507 32.215 31.700 0.014 0.000 0.858 258 F N 2.294 122.395 119.950 0.251 0.000 2.504 258 F HA 0.075 4.602 4.527 -0.000 0.000 0.369 258 F C 0.579 176.477 175.800 0.162 0.000 1.082 258 F CA -0.324 57.809 58.000 0.222 0.000 1.216 258 F CB 0.363 39.463 39.000 0.166 0.000 1.108 258 F HN 0.010 nan 8.300 nan 0.000 0.554 259 V N 4.660 124.871 119.914 0.495 0.000 2.546 259 V HA 0.613 4.734 4.120 0.000 0.000 0.284 259 V C 0.577 176.932 176.094 0.435 0.000 1.050 259 V CA -0.424 62.100 62.300 0.374 0.000 0.981 259 V CB 0.972 32.969 31.823 0.290 0.000 0.990 259 V HN 0.871 nan 8.190 nan 0.000 0.474 260 G N 2.929 111.968 108.800 0.399 0.000 2.473 260 G HA2 0.653 4.613 3.960 0.000 0.000 0.321 260 G HA3 0.653 4.613 3.960 0.000 0.000 0.321 260 G C -1.455 173.627 174.900 0.304 0.000 1.200 260 G CA -0.567 44.778 45.100 0.409 0.000 0.963 260 G HN 0.541 nan 8.290 nan 0.000 0.483 261 V N 1.693 121.828 119.914 0.368 0.000 2.443 261 V HA 0.256 4.376 4.120 0.000 0.000 0.293 261 V C -0.171 175.945 176.094 0.037 0.000 1.021 261 V CA -0.742 61.601 62.300 0.072 0.000 0.848 261 V CB 1.313 33.017 31.823 -0.198 0.000 0.998 261 V HN 0.746 nan 8.190 nan 0.000 0.424 262 L N 5.492 126.717 121.223 0.002 0.000 2.540 262 L HA 0.332 4.673 4.340 0.000 0.000 0.276 262 L C 0.335 177.161 176.870 -0.074 0.000 1.212 262 L CA 1.363 56.200 54.840 -0.004 0.000 0.893 262 L CB 0.562 42.662 42.059 0.069 0.000 1.138 262 L HN 0.773 nan 8.230 nan 0.000 0.491 263 S N 3.062 118.671 115.700 -0.152 0.000 2.595 263 S HA 0.895 5.365 4.470 0.000 0.000 0.281 263 S C -0.925 173.392 174.600 -0.472 0.000 1.117 263 S CA -0.351 57.628 58.200 -0.369 0.000 0.873 263 S CB 1.852 64.615 63.200 -0.728 0.000 1.108 263 S HN 0.912 nan 8.310 nan 0.000 0.477 264 A N 1.177 123.703 122.820 -0.489 0.000 2.311 264 A HA 0.791 5.112 4.320 0.000 0.000 0.306 264 A C 0.110 177.688 177.584 -0.010 0.000 1.189 264 A CA -0.595 51.077 52.037 -0.609 0.000 0.791 264 A CB 0.559 19.087 19.000 -0.787 0.000 1.172 264 A HN 0.924 nan 8.150 nan 0.000 0.481 265 G N 1.276 110.195 108.800 0.198 0.000 2.420 265 G HA2 0.578 4.538 3.960 0.000 0.000 0.331 265 G HA3 0.578 4.538 3.960 0.000 0.000 0.331 265 G C -0.604 174.374 174.900 0.129 0.000 1.168 265 G CA -0.601 44.679 45.100 0.299 0.000 0.936 265 G HN 0.674 nan 8.290 nan 0.000 0.479 266 I N 2.402 123.053 120.570 0.135 0.000 2.304 266 I HA 0.095 4.266 4.170 0.000 0.000 0.291 266 I C 0.469 176.627 176.117 0.069 0.000 1.018 266 I CA -0.919 60.439 61.300 0.097 0.000 1.260 266 I CB 1.069 39.139 38.000 0.117 0.000 1.390 266 I HN 0.402 nan 8.210 nan 0.000 0.475 267 N N 4.481 123.210 118.700 0.049 0.000 2.237 267 N HA -0.107 4.633 4.740 0.000 0.000 0.245 267 N C 0.944 176.463 175.510 0.015 0.000 1.239 267 N CA 0.732 53.809 53.050 0.044 0.000 0.842 267 N CB 1.102 39.583 38.487 -0.010 0.000 1.089 267 N HN 0.784 nan 8.380 nan 0.000 0.454 268 A N 3.474 126.292 122.820 -0.003 0.000 1.930 268 A HA 0.035 4.355 4.320 0.000 0.000 0.217 268 A C 1.307 178.874 177.584 -0.028 0.000 1.175 268 A CA 1.491 53.521 52.037 -0.011 0.000 0.627 268 A CB -0.639 18.347 19.000 -0.024 0.000 0.815 268 A HN 0.777 nan 8.150 nan 0.000 0.443 269 A N 1.411 124.200 122.820 -0.053 0.000 3.051 269 A HA 0.430 4.750 4.320 0.000 0.000 0.257 269 A C 0.650 178.206 177.584 -0.046 0.000 1.785 269 A CA 0.357 52.359 52.037 -0.058 0.000 1.420 269 A CB -1.330 17.617 19.000 -0.088 0.000 1.063 269 A HN 0.710 nan 8.150 nan 0.000 0.630 270 S N 1.180 116.864 115.700 -0.025 0.000 2.415 270 S HA 0.466 4.936 4.470 0.000 0.000 0.313 270 S C -1.423 173.171 174.600 -0.011 0.000 1.067 270 S CA -0.951 57.240 58.200 -0.014 0.000 1.099 270 S CB 1.050 64.252 63.200 0.004 0.000 0.991 270 S HN 0.501 nan 8.310 nan 0.000 0.491 271 P HA 0.121 nan 4.420 nan 0.000 0.251 271 P C -0.134 177.165 177.300 -0.001 0.000 1.223 271 P CA 0.314 63.408 63.100 -0.011 0.000 0.796 271 P CB 0.030 31.719 31.700 -0.018 0.000 1.068 272 N N -0.188 118.513 118.700 0.002 0.000 2.547 272 N HA 0.028 4.768 4.740 0.000 0.000 0.285 272 N C 0.973 176.499 175.510 0.025 0.000 1.600 272 N CA -0.380 52.679 53.050 0.015 0.000 0.872 272 N CB 0.247 38.742 38.487 0.013 0.000 1.412 272 N HN -0.067 nan 8.380 nan 0.000 0.489 273 K N 1.276 121.693 120.400 0.027 0.000 2.103 273 K HA -0.197 4.123 4.320 0.000 0.000 0.207 273 K C 1.214 177.850 176.600 0.060 0.000 1.048 273 K CA 1.492 57.805 56.287 0.045 0.000 0.930 273 K CB 0.218 32.743 32.500 0.042 0.000 0.716 273 K HN 0.144 nan 8.250 nan 0.000 0.444 274 E N 0.605 120.836 120.200 0.052 0.000 2.204 274 E HA -0.127 4.223 4.350 0.000 0.000 0.195 274 E C 1.754 178.402 176.600 0.079 0.000 0.990 274 E CA 0.804 57.240 56.400 0.059 0.000 0.821 274 E CB -0.046 29.682 29.700 0.047 0.000 0.750 274 E HN 0.246 nan 8.360 nan 0.000 0.477 275 L N -0.364 120.909 121.223 0.083 0.000 2.179 275 L HA 0.123 4.463 4.340 0.000 0.000 0.208 275 L C 2.196 179.128 176.870 0.103 0.000 1.096 275 L CA 1.447 56.364 54.840 0.128 0.000 0.779 275 L CB -0.819 41.313 42.059 0.123 0.000 0.922 275 L HN 0.172 nan 8.230 nan 0.000 0.443 276 A N -0.612 122.246 122.820 0.063 0.000 1.929 276 A HA -0.195 4.126 4.320 0.000 0.000 0.216 276 A C 2.394 180.032 177.584 0.089 0.000 1.176 276 A CA 1.481 53.560 52.037 0.070 0.000 0.628 276 A CB -0.402 18.646 19.000 0.080 0.000 0.816 276 A HN 0.333 nan 8.150 nan 0.000 0.444 277 K N 0.022 120.473 120.400 0.085 0.000 2.103 277 K HA -0.191 4.130 4.320 0.000 0.000 0.207 277 K C 1.710 178.295 176.600 -0.024 0.000 1.048 277 K CA 1.820 58.134 56.287 0.045 0.000 0.930 277 K CB -0.137 32.405 32.500 0.071 0.000 0.716 277 K HN 0.640 nan 8.250 nan 0.000 0.444 278 E N -0.719 119.517 120.200 0.059 0.000 2.230 278 E HA -0.110 4.240 4.350 0.000 0.000 0.192 278 E C 1.664 178.342 176.600 0.129 0.000 0.987 278 E CA 0.467 56.934 56.400 0.112 0.000 0.841 278 E CB -0.058 29.751 29.700 0.182 0.000 0.783 278 E HN 0.293 nan 8.360 nan 0.000 0.481 279 F N 1.525 121.378 119.950 -0.162 0.000 2.074 279 F HA -0.084 4.443 4.527 -0.000 0.000 0.293 279 F C 1.811 177.496 175.800 -0.191 0.000 1.116 279 F CA 1.253 58.978 58.000 -0.458 0.000 1.212 279 F CB -0.156 38.331 39.000 -0.856 0.000 0.998 279 F HN -0.137 nan 8.300 nan 0.000 0.471 280 L N 0.111 121.153 121.223 -0.302 0.000 2.141 280 L HA -0.126 4.214 4.340 0.000 0.000 0.209 280 L C 2.238 178.893 176.870 -0.360 0.000 1.094 280 L CA 1.401 55.985 54.840 -0.425 0.000 0.763 280 L CB -0.671 41.138 42.059 -0.416 0.000 0.908 280 L HN 0.229 nan 8.230 nan 0.000 0.437 281 E N -0.185 119.850 120.200 -0.276 0.000 2.190 281 E HA -0.022 4.328 4.350 0.000 0.000 0.191 281 E C 0.919 177.588 176.600 0.116 0.000 0.978 281 E CA 0.481 56.842 56.400 -0.064 0.000 0.839 281 E CB 0.189 29.724 29.700 -0.275 0.000 0.787 281 E HN 0.508 nan 8.360 nan 0.000 0.473 282 N N -0.861 117.905 118.700 0.111 0.000 2.187 282 N HA 0.077 4.817 4.740 0.000 0.000 0.212 282 N C 0.093 175.629 175.510 0.044 0.000 1.152 282 N CA 0.267 53.403 53.050 0.144 0.000 0.872 282 N CB 0.691 39.319 38.487 0.235 0.000 1.025 282 N HN 0.144 nan 8.380 nan 0.000 0.514 283 Y N -0.145 120.037 120.300 -0.196 0.000 3.266 283 Y HA 0.188 4.738 4.550 -0.000 0.000 0.189 283 Y C 1.751 177.455 175.900 -0.327 0.000 0.895 283 Y CA -0.368 57.584 58.100 -0.246 0.000 1.706 283 Y CB -0.508 37.755 38.460 -0.329 0.000 1.449 283 Y HN -0.139 nan 8.280 nan 0.000 0.391 284 L N 0.415 121.408 121.223 -0.383 0.000 2.093 284 L HA 0.016 4.356 4.340 0.000 0.000 0.208 284 L C 0.793 177.557 176.870 -0.176 0.000 1.085 284 L CA 1.916 56.578 54.840 -0.297 0.000 0.755 284 L CB -0.542 41.305 42.059 -0.354 0.000 0.904 284 L HN 0.214 nan 8.230 nan 0.000 0.435 285 L N 1.042 122.177 121.223 -0.147 0.000 3.035 285 L HA 0.229 4.570 4.340 0.000 0.000 0.232 285 L C -0.097 176.727 176.870 -0.077 0.000 1.341 285 L CA -0.171 54.621 54.840 -0.079 0.000 1.177 285 L CB -0.920 41.147 42.059 0.015 0.000 1.555 285 L HN 0.370 nan 8.230 nan 0.000 0.473 286 T N -6.752 107.729 114.554 -0.121 0.000 2.887 286 T HA 0.279 4.629 4.350 0.000 0.000 0.292 286 T C 0.621 175.226 174.700 -0.159 0.000 1.087 286 T CA -0.862 61.171 62.100 -0.113 0.000 1.009 286 T CB 1.917 70.712 68.868 -0.122 0.000 1.203 286 T HN -0.061 nan 8.240 nan 0.000 0.518 287 D N 0.597 120.933 120.400 -0.107 0.000 2.182 287 D HA -0.094 4.546 4.640 0.000 0.000 0.201 287 D C 1.624 177.798 176.300 -0.210 0.000 0.986 287 D CA 1.413 55.343 54.000 -0.117 0.000 0.847 287 D CB 0.084 40.922 40.800 0.063 0.000 0.942 287 D HN 0.698 nan 8.370 nan 0.000 0.467 288 E N 0.480 120.596 120.200 -0.140 0.000 2.072 288 E HA -0.025 4.325 4.350 0.000 0.000 0.190 288 E C 2.261 178.772 176.600 -0.148 0.000 0.982 288 E CA 1.057 57.386 56.400 -0.118 0.000 0.803 288 E CB -0.712 28.933 29.700 -0.092 0.000 0.755 288 E HN 0.272 nan 8.360 nan 0.000 0.453 289 G N 1.000 109.700 108.800 -0.167 0.000 2.418 289 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 289 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 289 G C 1.559 176.345 174.900 -0.190 0.000 1.158 289 G CA 0.599 45.611 45.100 -0.147 0.000 0.771 289 G HN 0.120 nan 8.290 nan 0.000 0.545 290 L N -0.087 120.942 121.223 -0.323 0.000 2.046 290 L HA -0.043 4.297 4.340 0.000 0.000 0.208 290 L C 2.915 179.539 176.870 -0.411 0.000 1.077 290 L CA 1.050 55.640 54.840 -0.417 0.000 0.747 290 L CB -0.356 41.270 42.059 -0.721 0.000 0.896 290 L HN 0.161 nan 8.230 nan 0.000 0.432 291 E N 0.531 120.427 120.200 -0.506 0.000 2.085 291 E HA -0.234 4.116 4.350 0.000 0.000 0.194 291 E C 2.205 178.773 176.600 -0.054 0.000 0.994 291 E CA 1.479 57.777 56.400 -0.170 0.000 0.801 291 E CB -0.048 29.618 29.700 -0.057 0.000 0.743 291 E HN 0.421 nan 8.360 nan 0.000 0.453 292 A N 0.398 123.174 122.820 -0.074 0.000 1.948 292 A HA -0.187 4.133 4.320 0.000 0.000 0.220 292 A C 2.543 180.116 177.584 -0.018 0.000 1.177 292 A CA 1.987 54.008 52.037 -0.027 0.000 0.636 292 A CB -0.558 18.431 19.000 -0.019 0.000 0.815 292 A HN 0.191 nan 8.150 nan 0.000 0.449 293 V N -0.210 119.684 119.914 -0.034 0.000 2.379 293 V HA -0.146 3.974 4.120 0.000 0.000 0.243 293 V C 2.280 178.381 176.094 0.011 0.000 1.035 293 V CA 1.854 64.142 62.300 -0.020 0.000 1.035 293 V CB -1.121 30.686 31.823 -0.025 0.000 0.673 293 V HN 0.638 nan 8.190 nan 0.000 0.457 294 N N 1.323 120.046 118.700 0.038 0.000 2.094 294 N HA -0.252 4.488 4.740 0.000 0.000 0.191 294 N C 1.853 177.424 175.510 0.101 0.000 1.023 294 N CA 1.969 55.081 53.050 0.103 0.000 0.857 294 N CB -0.285 38.322 38.487 0.200 0.000 1.013 294 N HN 0.660 nan 8.380 nan 0.000 0.426 295 K N -0.398 120.052 120.400 0.084 0.000 2.211 295 K HA -0.189 4.131 4.320 0.000 0.000 0.204 295 K C 1.447 178.078 176.600 0.053 0.000 1.047 295 K CA 1.517 57.849 56.287 0.075 0.000 0.935 295 K CB -0.219 32.315 32.500 0.058 0.000 0.728 295 K HN 0.243 nan 8.250 nan 0.000 0.452 296 D N 1.343 121.758 120.400 0.025 0.000 2.083 296 D HA -0.054 4.586 4.640 0.000 0.000 0.199 296 D C -0.062 176.251 176.300 0.022 0.000 0.980 296 D CA 1.193 55.188 54.000 -0.008 0.000 0.851 296 D CB 0.299 41.062 40.800 -0.062 0.000 0.997 296 D HN 0.126 nan 8.370 nan 0.000 0.449 297 K N 0.240 120.659 120.400 0.032 0.000 2.443 297 K HA 0.403 4.723 4.320 0.000 0.000 0.252 297 K C -2.621 174.029 176.600 0.084 0.000 0.933 297 K CA -1.953 54.376 56.287 0.070 0.000 0.792 297 K CB 2.606 35.146 32.500 0.066 0.000 1.185 297 K HN -0.049 nan 8.250 nan 0.000 0.425 298 P HA -0.071 nan 4.420 nan 0.000 0.258 298 P C 0.373 177.679 177.300 0.011 0.000 1.172 298 P CA 0.388 63.535 63.100 0.079 0.000 0.762 298 P CB 0.444 32.194 31.700 0.082 0.000 0.764 299 L N 2.242 123.506 121.223 0.068 0.000 2.291 299 L HA 0.126 4.466 4.340 0.000 0.000 0.214 299 L C 1.274 178.167 176.870 0.038 0.000 1.120 299 L CA 1.193 56.080 54.840 0.078 0.000 0.799 299 L CB -0.674 41.454 42.059 0.115 0.000 0.925 299 L HN 0.710 nan 8.230 nan 0.000 0.446 300 G N -2.238 106.549 108.800 -0.021 0.000 2.381 300 G HA2 -0.003 3.957 3.960 0.000 0.000 0.672 300 G HA3 -0.003 3.957 3.960 0.000 0.000 0.672 300 G C 0.408 175.339 174.900 0.051 0.000 1.324 300 G CA -0.578 44.480 45.100 -0.070 0.000 0.975 300 G HN 0.090 nan 8.290 nan 0.000 0.593 301 G N -0.166 108.678 108.800 0.074 0.000 2.631 301 G HA2 0.134 4.094 3.960 0.000 0.000 0.219 301 G HA3 0.134 4.094 3.960 0.000 0.000 0.219 301 G C 1.210 176.148 174.900 0.062 0.000 1.214 301 G CA 2.365 47.525 45.100 0.100 0.000 0.785 301 G HN 1.905 nan 8.290 nan 0.000 0.596 302 S N -0.881 114.847 115.700 0.047 0.000 2.509 302 S HA 0.562 5.032 4.470 0.000 0.000 0.297 302 S C -0.336 174.292 174.600 0.047 0.000 1.118 302 S CA -0.465 57.750 58.200 0.025 0.000 1.074 302 S CB 1.494 64.684 63.200 -0.015 0.000 1.038 302 S HN 0.861 nan 8.310 nan 0.000 0.498 303 V N 2.469 122.427 119.914 0.073 0.000 2.769 303 V HA 0.858 4.978 4.120 0.000 0.000 0.312 303 V C 1.238 177.385 176.094 0.089 0.000 1.058 303 V CA -0.270 62.092 62.300 0.102 0.000 0.952 303 V CB 0.703 32.661 31.823 0.225 0.000 1.019 303 V HN 0.998 nan 8.190 nan 0.000 0.445 304 A N 2.821 125.645 122.820 0.008 0.000 1.940 304 A HA 0.054 4.374 4.320 0.000 0.000 0.219 304 A C 1.214 178.835 177.584 0.061 0.000 1.176 304 A CA 1.159 53.170 52.037 -0.043 0.000 0.631 304 A CB -0.632 18.221 19.000 -0.244 0.000 0.814 304 A HN 0.808 nan 8.150 nan 0.000 0.446 305 L N 0.825 122.071 121.223 0.038 0.000 2.456 305 L HA 0.029 4.369 4.340 0.000 0.000 0.277 305 L C 1.093 178.018 176.870 0.092 0.000 1.124 305 L CA -0.287 54.551 54.840 -0.002 0.000 0.880 305 L CB 0.779 42.840 42.059 0.003 0.000 1.192 305 L HN 0.429 nan 8.230 nan 0.000 0.463 306 K N 1.197 121.544 120.400 -0.089 0.000 2.044 306 K HA -0.215 4.105 4.320 0.000 0.000 0.210 306 K C 2.167 178.784 176.600 0.028 0.000 1.049 306 K CA 1.771 57.997 56.287 -0.102 0.000 0.927 306 K CB -0.128 32.129 32.500 -0.404 0.000 0.713 306 K HN 0.796 nan 8.250 nan 0.000 0.443 307 S N 0.798 116.499 115.700 0.002 0.000 2.359 307 S HA -0.271 4.199 4.470 0.000 0.000 0.223 307 S C 2.124 176.785 174.600 0.101 0.000 1.039 307 S CA 1.363 59.585 58.200 0.037 0.000 1.042 307 S CB -0.838 62.375 63.200 0.022 0.000 0.915 307 S HN 0.396 nan 8.310 nan 0.000 0.439 308 Y N 2.553 122.855 120.300 0.004 0.000 2.242 308 Y HA 0.018 4.568 4.550 -0.000 0.000 0.291 308 Y C 2.529 178.457 175.900 0.047 0.000 1.137 308 Y CA 1.701 59.813 58.100 0.020 0.000 1.181 308 Y CB -0.643 37.825 38.460 0.012 0.000 0.989 308 Y HN 0.378 nan 8.280 nan 0.000 0.527 309 E N 0.829 121.066 120.200 0.061 0.000 2.085 309 E HA -0.227 4.123 4.350 0.000 0.000 0.194 309 E C 1.928 178.508 176.600 -0.034 0.000 0.994 309 E CA 2.033 58.445 56.400 0.019 0.000 0.801 309 E CB -0.324 29.503 29.700 0.211 0.000 0.743 309 E HN 0.616 nan 8.360 nan 0.000 0.453 310 E N -0.077 120.128 120.200 0.009 0.000 2.209 310 E HA -0.220 4.130 4.350 0.000 0.000 0.196 310 E C 1.894 178.461 176.600 -0.055 0.000 0.993 310 E CA 1.286 57.684 56.400 -0.004 0.000 0.819 310 E CB -0.084 29.623 29.700 0.013 0.000 0.745 310 E HN 0.481 nan 8.360 nan 0.000 0.477 311 E N 0.010 120.137 120.200 -0.122 0.000 2.152 311 E HA -0.062 4.288 4.350 0.000 0.000 0.192 311 E C 1.618 178.119 176.600 -0.165 0.000 0.983 311 E CA 0.535 56.847 56.400 -0.147 0.000 0.818 311 E CB 0.228 29.814 29.700 -0.192 0.000 0.758 311 E HN 0.186 nan 8.360 nan 0.000 0.467 312 L N 0.004 121.098 121.223 -0.215 0.000 2.959 312 L HA 0.305 4.645 4.340 0.000 0.000 0.259 312 L C 1.383 178.210 176.870 -0.072 0.000 1.185 312 L CA -0.162 54.591 54.840 -0.145 0.000 0.998 312 L CB 0.495 42.440 42.059 -0.190 0.000 1.337 312 L HN 0.023 nan 8.230 nan 0.000 0.555 313 A N -0.197 122.587 122.820 -0.060 0.000 2.264 313 A HA -0.087 4.233 4.320 0.000 0.000 0.207 313 A C 0.882 178.455 177.584 -0.019 0.000 1.196 313 A CA 0.756 52.777 52.037 -0.026 0.000 0.778 313 A CB -0.321 18.671 19.000 -0.013 0.000 0.779 313 A HN 0.165 nan 8.150 nan 0.000 0.483 314 K N 0.907 121.292 120.400 -0.025 0.000 2.646 314 K HA 0.408 4.728 4.320 0.000 0.000 0.210 314 K C -1.906 174.678 176.600 -0.026 0.000 1.020 314 K CA -0.318 55.956 56.287 -0.022 0.000 1.040 314 K CB 0.394 32.879 32.500 -0.024 0.000 1.253 314 K HN 0.165 nan 8.250 nan 0.000 0.532 315 D N 2.448 122.835 120.400 -0.022 0.000 2.614 315 D HA 0.103 4.743 4.640 0.000 0.000 0.203 315 D C 0.670 176.942 176.300 -0.046 0.000 1.312 315 D CA -0.537 53.440 54.000 -0.038 0.000 0.889 315 D CB 0.359 41.141 40.800 -0.030 0.000 1.615 315 D HN 0.342 nan 8.370 nan 0.000 0.567 316 C N 3.103 122.363 119.300 -0.067 0.000 2.365 316 C HA -0.291 4.169 4.460 0.000 0.000 0.269 316 C C 2.359 177.305 174.990 -0.073 0.000 1.131 316 C CA 1.521 60.498 59.018 -0.068 0.000 1.827 316 C CB -1.092 26.591 27.740 -0.094 0.000 2.131 316 C HN 0.693 nan 8.230 nan 0.000 0.450 317 R N 0.214 120.619 120.500 -0.159 0.000 2.061 317 R HA -0.038 4.302 4.340 0.000 0.000 0.230 317 R C 2.218 178.575 176.300 0.096 0.000 1.140 317 R CA 1.305 57.272 56.100 -0.221 0.000 0.940 317 R CB -0.441 29.341 30.300 -0.862 0.000 0.839 317 R HN 0.370 nan 8.270 nan 0.000 0.429 318 I N 1.430 122.081 120.570 0.136 0.000 2.185 318 I HA -0.312 3.858 4.170 0.000 0.000 0.246 318 I C 2.503 178.684 176.117 0.108 0.000 1.088 318 I CA 1.699 63.113 61.300 0.190 0.000 1.347 318 I CB -1.459 36.607 38.000 0.110 0.000 1.041 318 I HN 0.249 nan 8.210 nan 0.000 0.415 319 A N 1.124 123.976 122.820 0.052 0.000 1.842 319 A HA -0.236 4.084 4.320 0.000 0.000 0.217 319 A C 2.637 180.247 177.584 0.043 0.000 1.206 319 A CA 2.857 54.911 52.037 0.029 0.000 0.630 319 A CB -1.257 17.746 19.000 0.006 0.000 0.839 319 A HN 0.430 nan 8.150 nan 0.000 0.447 320 A N -1.376 121.473 122.820 0.049 0.000 1.915 320 A HA -0.242 4.078 4.320 0.000 0.000 0.220 320 A C 2.315 179.946 177.584 0.078 0.000 1.198 320 A CA 2.900 54.973 52.037 0.060 0.000 0.647 320 A CB -1.665 17.380 19.000 0.076 0.000 0.825 320 A HN 0.519 nan 8.150 nan 0.000 0.456 321 T N -0.887 113.743 114.554 0.128 0.000 2.720 321 T HA -0.171 4.179 4.350 0.000 0.000 0.268 321 T C 1.871 176.610 174.700 0.066 0.000 1.037 321 T CA 1.860 64.029 62.100 0.116 0.000 1.144 321 T CB -0.232 68.738 68.868 0.169 0.000 0.864 321 T HN 0.530 nan 8.240 nan 0.000 0.444 322 M N 0.390 120.021 119.600 0.052 0.000 2.492 322 M HA 0.045 4.525 4.480 0.000 0.000 0.262 322 M C 1.936 178.237 176.300 0.002 0.000 1.090 322 M CA 1.138 56.448 55.300 0.017 0.000 1.110 322 M CB 0.167 32.767 32.600 0.001 0.000 1.407 322 M HN -0.023 nan 8.290 nan 0.000 0.470 323 E N 0.395 120.603 120.200 0.013 0.000 2.086 323 E HA -0.064 4.286 4.350 0.000 0.000 0.190 323 E C 1.474 178.079 176.600 0.008 0.000 0.975 323 E CA 1.215 57.617 56.400 0.003 0.000 0.813 323 E CB -0.048 29.655 29.700 0.005 0.000 0.768 323 E HN 0.484 nan 8.360 nan 0.000 0.457 324 N N 0.212 118.925 118.700 0.021 0.000 2.309 324 N HA -0.083 4.657 4.740 0.000 0.000 0.182 324 N C 1.459 176.988 175.510 0.032 0.000 1.018 324 N CA 1.094 54.159 53.050 0.024 0.000 0.876 324 N CB -0.103 38.400 38.487 0.027 0.000 0.972 324 N HN 0.219 nan 8.380 nan 0.000 0.434 325 A N 0.818 123.658 122.820 0.033 0.000 1.968 325 A HA -0.077 4.243 4.320 0.000 0.000 0.217 325 A C 2.181 179.775 177.584 0.018 0.000 1.169 325 A CA 0.943 53.007 52.037 0.044 0.000 0.638 325 A CB -0.132 18.895 19.000 0.044 0.000 0.812 325 A HN 0.105 nan 8.150 nan 0.000 0.446 326 Q N -0.332 119.461 119.800 -0.011 0.000 2.137 326 Q HA -0.042 4.298 4.340 0.000 0.000 0.198 326 Q C 1.655 177.647 176.000 -0.012 0.000 0.960 326 Q CA 1.242 57.025 55.803 -0.032 0.000 0.847 326 Q CB -0.164 28.544 28.738 -0.050 0.000 0.915 326 Q HN 0.522 nan 8.270 nan 0.000 0.448 327 K N 0.051 120.451 120.400 -0.001 0.000 2.365 327 K HA 0.005 4.326 4.320 0.000 0.000 0.199 327 K C 0.944 177.553 176.600 0.015 0.000 1.045 327 K CA 0.624 56.913 56.287 0.003 0.000 0.962 327 K CB -0.228 32.276 32.500 0.006 0.000 0.759 327 K HN 0.183 nan 8.250 nan 0.000 0.469 328 G N -0.450 108.370 108.800 0.033 0.000 2.671 328 G HA2 0.364 4.324 3.960 0.000 0.000 0.275 328 G HA3 0.364 4.324 3.960 0.000 0.000 0.275 328 G C -1.225 173.727 174.900 0.086 0.000 1.368 328 G CA -0.401 44.735 45.100 0.060 0.000 1.044 328 G HN 0.111 nan 8.290 nan 0.000 0.543 329 E N -1.273 119.020 120.200 0.154 0.000 2.314 329 E HA 0.390 4.740 4.350 0.000 0.000 0.272 329 E C -1.161 175.662 176.600 0.372 0.000 0.884 329 E CA -0.894 55.634 56.400 0.213 0.000 0.753 329 E CB 2.539 32.360 29.700 0.201 0.000 1.213 329 E HN 0.302 nan 8.360 nan 0.000 0.432 330 I N 3.709 124.465 120.570 0.310 0.000 2.683 330 I HA 0.026 4.196 4.170 0.000 0.000 0.286 330 I C 0.020 176.390 176.117 0.421 0.000 1.175 330 I CA 0.601 62.108 61.300 0.346 0.000 1.429 330 I CB 0.323 38.472 38.000 0.248 0.000 1.371 330 I HN 0.662 nan 8.210 nan 0.000 0.569 331 M N 9.047 128.861 119.600 0.357 0.000 2.245 331 M HA 0.224 4.704 4.480 0.000 0.000 0.344 331 M C -2.062 174.238 176.300 -0.000 0.000 1.170 331 M CA -1.231 54.000 55.300 -0.115 0.000 1.135 331 M CB 0.224 32.595 32.600 -0.382 0.000 1.574 331 M HN 0.438 nan 8.290 nan 0.000 0.452 332 P HA 0.101 nan 4.420 nan 0.000 0.274 332 P C -0.539 176.617 177.300 -0.240 0.000 1.246 332 P CA -0.181 62.652 63.100 -0.446 0.000 0.795 332 P CB 0.428 31.457 31.700 -1.118 0.000 1.006 333 N N 0.842 119.500 118.700 -0.069 0.000 2.200 333 N HA 0.054 4.794 4.740 0.000 0.000 0.224 333 N C 0.295 175.797 175.510 -0.013 0.000 1.179 333 N CA -0.300 52.753 53.050 0.006 0.000 0.877 333 N CB -0.751 37.853 38.487 0.195 0.000 1.072 333 N HN 0.382 nan 8.380 nan 0.000 0.519 334 I N -2.486 118.032 120.570 -0.085 0.000 2.938 334 I HA 0.283 4.453 4.170 0.000 0.000 0.285 334 I C -1.533 174.512 176.117 -0.120 0.000 1.182 334 I CA -1.540 59.741 61.300 -0.032 0.000 1.388 334 I CB 0.450 38.348 38.000 -0.171 0.000 1.390 334 I HN -0.301 nan 8.210 nan 0.000 0.600 335 P HA -0.200 nan 4.420 nan 0.000 0.216 335 P C 1.007 178.261 177.300 -0.076 0.000 1.150 335 P CA 1.424 64.471 63.100 -0.088 0.000 0.843 335 P CB -0.082 31.602 31.700 -0.028 0.000 0.787 336 Q N -1.734 117.994 119.800 -0.121 0.000 2.541 336 Q HA -0.027 4.313 4.340 0.000 0.000 0.215 336 Q C 1.670 177.738 176.000 0.113 0.000 0.977 336 Q CA 0.821 56.603 55.803 -0.036 0.000 0.934 336 Q CB -0.966 27.688 28.738 -0.140 0.000 0.988 336 Q HN 0.320 nan 8.270 nan 0.000 0.521 337 M N 1.382 120.983 119.600 0.001 0.000 2.213 337 M HA -0.108 4.372 4.480 0.000 0.000 0.263 337 M C 2.065 178.466 176.300 0.168 0.000 1.062 337 M CA 1.668 56.981 55.300 0.022 0.000 1.105 337 M CB -0.910 31.611 32.600 -0.131 0.000 1.385 337 M HN 0.329 nan 8.290 nan 0.000 0.417 338 S N 0.519 116.317 115.700 0.163 0.000 2.368 338 S HA -0.047 4.423 4.470 0.000 0.000 0.224 338 S C 2.146 176.901 174.600 0.258 0.000 1.029 338 S CA 1.159 59.495 58.200 0.227 0.000 0.988 338 S CB -0.792 62.468 63.200 0.100 0.000 0.838 338 S HN 0.465 nan 8.310 nan 0.000 0.462 339 A N 1.677 124.619 122.820 0.205 0.000 1.902 339 A HA 0.039 4.359 4.320 0.000 0.000 0.217 339 A C 1.932 179.663 177.584 0.245 0.000 1.181 339 A CA 1.478 53.639 52.037 0.207 0.000 0.623 339 A CB -1.116 17.991 19.000 0.178 0.000 0.818 339 A HN 0.526 nan 8.150 nan 0.000 0.443 340 F N -0.677 119.328 119.950 0.091 0.000 2.043 340 F HA -0.255 4.272 4.527 0.000 0.000 0.297 340 F C 2.117 177.904 175.800 -0.021 0.000 1.121 340 F CA 2.052 60.002 58.000 -0.083 0.000 1.199 340 F CB -0.650 38.159 39.000 -0.318 0.000 0.968 340 F HN 0.417 nan 8.300 nan 0.000 0.478 341 W N -1.183 120.152 121.300 0.058 0.000 2.354 341 W HA -0.254 4.407 4.660 0.001 0.000 0.315 341 W C 2.553 179.060 176.519 -0.021 0.000 1.206 341 W CA 1.230 58.552 57.345 -0.039 0.000 1.290 341 W CB -1.077 28.472 29.460 0.149 0.000 1.152 341 W HN 0.195 nan 8.180 nan 0.000 0.489 342 Y N 1.198 121.628 120.300 0.216 0.000 2.114 342 Y HA -0.351 4.199 4.550 0.000 0.000 0.282 342 Y C 2.344 178.277 175.900 0.055 0.000 1.165 342 Y CA 2.428 60.599 58.100 0.118 0.000 1.148 342 Y CB -0.941 37.575 38.460 0.094 0.000 0.972 342 Y HN -0.067 nan 8.280 nan 0.000 0.504 343 A N -0.742 122.144 122.820 0.111 0.000 1.877 343 A HA -0.177 4.143 4.320 0.000 0.000 0.216 343 A C 2.327 179.847 177.584 -0.107 0.000 1.186 343 A CA 2.211 54.238 52.037 -0.017 0.000 0.620 343 A CB -1.339 17.663 19.000 0.004 0.000 0.822 343 A HN 0.343 nan 8.150 nan 0.000 0.443 344 V N -0.019 119.794 119.914 -0.168 0.000 2.515 344 V HA -0.208 3.913 4.120 0.000 0.000 0.250 344 V C 2.603 178.707 176.094 0.017 0.000 1.058 344 V CA 2.035 64.275 62.300 -0.100 0.000 1.064 344 V CB -0.841 30.863 31.823 -0.198 0.000 0.675 344 V HN 0.620 nan 8.190 nan 0.000 0.461 345 R N 0.102 120.614 120.500 0.020 0.000 2.073 345 R HA -0.173 4.168 4.340 0.000 0.000 0.234 345 R C 2.340 178.604 176.300 -0.060 0.000 1.134 345 R CA 2.207 58.317 56.100 0.018 0.000 0.952 345 R CB -0.444 29.852 30.300 -0.007 0.000 0.850 345 R HN 0.534 nan 8.270 nan 0.000 0.433 346 T N 0.655 115.111 114.554 -0.163 0.000 2.777 346 T HA -0.048 4.302 4.350 0.000 0.000 0.266 346 T C 1.847 176.500 174.700 -0.077 0.000 1.040 346 T CA 1.210 63.213 62.100 -0.161 0.000 1.141 346 T CB -0.288 68.429 68.868 -0.251 0.000 0.868 346 T HN 0.431 nan 8.240 nan 0.000 0.444 347 A N 1.169 123.954 122.820 -0.058 0.000 1.883 347 A HA -0.089 4.231 4.320 0.000 0.000 0.217 347 A C 2.597 180.177 177.584 -0.007 0.000 1.186 347 A CA 1.613 53.635 52.037 -0.026 0.000 0.624 347 A CB -1.161 17.829 19.000 -0.017 0.000 0.822 347 A HN 0.339 nan 8.150 nan 0.000 0.444 348 V N 0.186 120.110 119.914 0.017 0.000 2.261 348 V HA -0.278 3.842 4.120 0.000 0.000 0.246 348 V C 2.454 178.555 176.094 0.011 0.000 1.047 348 V CA 2.089 64.410 62.300 0.036 0.000 1.015 348 V CB -0.710 31.170 31.823 0.094 0.000 0.642 348 V HN 0.575 nan 8.190 nan 0.000 0.446 349 I N 0.335 120.906 120.570 0.002 0.000 2.127 349 I HA -0.275 3.895 4.170 0.000 0.000 0.241 349 I C 2.468 178.572 176.117 -0.022 0.000 1.075 349 I CA 1.759 63.050 61.300 -0.014 0.000 1.334 349 I CB -0.631 37.355 38.000 -0.024 0.000 1.040 349 I HN 0.360 nan 8.210 nan 0.000 0.405 350 N N 1.175 119.859 118.700 -0.026 0.000 2.036 350 N HA -0.204 4.536 4.740 0.000 0.000 0.195 350 N C 1.872 177.370 175.510 -0.021 0.000 1.037 350 N CA 1.918 54.954 53.050 -0.024 0.000 0.855 350 N CB -0.608 37.864 38.487 -0.025 0.000 1.033 350 N HN 0.411 nan 8.380 nan 0.000 0.423 351 A N 0.778 123.587 122.820 -0.018 0.000 1.883 351 A HA -0.039 4.281 4.320 0.000 0.000 0.217 351 A C 2.371 179.939 177.584 -0.026 0.000 1.186 351 A CA 2.277 54.302 52.037 -0.020 0.000 0.624 351 A CB -1.005 17.985 19.000 -0.016 0.000 0.822 351 A HN 0.357 nan 8.150 nan 0.000 0.444 352 A N 0.162 122.965 122.820 -0.027 0.000 1.902 352 A HA -0.097 4.223 4.320 0.000 0.000 0.217 352 A C 2.527 180.088 177.584 -0.039 0.000 1.181 352 A CA 2.472 54.487 52.037 -0.038 0.000 0.623 352 A CB -0.948 18.027 19.000 -0.040 0.000 0.818 352 A HN 1.040 nan 8.150 nan 0.000 0.443 353 S N -2.137 113.544 115.700 -0.032 0.000 2.436 353 S HA 0.327 4.797 4.470 0.000 0.000 0.228 353 S C 1.545 176.128 174.600 -0.027 0.000 1.014 353 S CA 1.337 59.519 58.200 -0.030 0.000 0.950 353 S CB -0.269 62.916 63.200 -0.025 0.000 0.784 353 S HN 1.973 nan 8.310 nan 0.000 0.504 354 G N 1.177 109.962 108.800 -0.025 0.000 2.163 354 G HA2 -0.232 3.729 3.960 0.000 0.000 0.213 354 G HA3 -0.232 3.729 3.960 0.000 0.000 0.213 354 G C 0.767 175.657 174.900 -0.018 0.000 0.991 354 G CA 0.219 45.306 45.100 -0.023 0.000 0.653 354 G HN 0.443 nan 8.290 nan 0.000 0.518 355 R N -0.140 120.350 120.500 -0.017 0.000 2.193 355 R HA 0.041 4.381 4.340 0.000 0.000 0.229 355 R C 0.871 177.165 176.300 -0.011 0.000 1.110 355 R CA 1.518 57.610 56.100 -0.013 0.000 0.988 355 R CB 0.003 30.296 30.300 -0.013 0.000 0.871 355 R HN 0.624 nan 8.270 nan 0.000 0.458 356 Q N -1.313 118.480 119.800 -0.012 0.000 2.511 356 Q HA 0.182 4.523 4.340 0.000 0.000 0.289 356 Q C -0.890 175.103 176.000 -0.011 0.000 1.021 356 Q CA -0.667 55.130 55.803 -0.010 0.000 0.785 356 Q CB 2.357 31.089 28.738 -0.009 0.000 1.472 356 Q HN 0.076 nan 8.270 nan 0.000 0.411 357 T N -2.709 111.839 114.554 -0.009 0.000 2.847 357 T HA 0.253 4.603 4.350 0.000 0.000 0.279 357 T C 1.273 175.967 174.700 -0.010 0.000 0.984 357 T CA -0.665 61.429 62.100 -0.010 0.000 0.988 357 T CB 0.631 69.495 68.868 -0.006 0.000 1.040 357 T HN 0.306 nan 8.240 nan 0.000 0.528 358 V N 1.137 121.045 119.914 -0.010 0.000 2.332 358 V HA -0.173 3.947 4.120 0.000 0.000 0.248 358 V C 2.472 178.561 176.094 -0.007 0.000 1.055 358 V CA 2.220 64.513 62.300 -0.010 0.000 1.038 358 V CB -0.928 30.889 31.823 -0.010 0.000 0.651 358 V HN 0.864 nan 8.190 nan 0.000 0.450 359 D N -0.229 120.169 120.400 -0.004 0.000 2.117 359 D HA -0.151 4.489 4.640 0.000 0.000 0.197 359 D C 2.272 178.572 176.300 -0.001 0.000 0.987 359 D CA 1.362 55.361 54.000 -0.001 0.000 0.829 359 D CB -0.176 40.625 40.800 0.002 0.000 0.961 359 D HN 0.587 nan 8.370 nan 0.000 0.460 360 E N 0.539 120.738 120.200 -0.001 0.000 2.072 360 E HA -0.077 4.273 4.350 0.000 0.000 0.191 360 E C 2.113 178.713 176.600 -0.001 0.000 0.985 360 E CA 0.902 57.302 56.400 0.001 0.000 0.801 360 E CB -0.069 29.631 29.700 0.000 0.000 0.750 360 E HN 0.191 nan 8.360 nan 0.000 0.452 361 A N 1.637 124.455 122.820 -0.005 0.000 1.841 361 A HA -0.197 4.123 4.320 0.000 0.000 0.216 361 A C 2.246 179.826 177.584 -0.007 0.000 1.199 361 A CA 1.349 53.382 52.037 -0.007 0.000 0.621 361 A CB -0.871 18.123 19.000 -0.010 0.000 0.835 361 A HN 0.139 nan 8.150 nan 0.000 0.445 362 L N -0.557 120.662 121.223 -0.006 0.000 2.141 362 L HA -0.179 4.162 4.340 0.000 0.000 0.209 362 L C 2.657 179.524 176.870 -0.005 0.000 1.094 362 L CA 1.777 56.612 54.840 -0.007 0.000 0.763 362 L CB -0.442 41.611 42.059 -0.011 0.000 0.908 362 L HN 0.546 nan 8.230 nan 0.000 0.437 363 K N 0.550 120.949 120.400 -0.001 0.000 2.002 363 K HA -0.220 4.100 4.320 0.000 0.000 0.209 363 K C 1.589 178.195 176.600 0.010 0.000 1.048 363 K CA 2.077 58.367 56.287 0.005 0.000 0.930 363 K CB -0.072 32.432 32.500 0.007 0.000 0.714 363 K HN 0.144 nan 8.250 nan 0.000 0.438 364 D N 0.527 120.933 120.400 0.010 0.000 2.123 364 D HA -0.155 4.485 4.640 0.000 0.000 0.196 364 D C 1.790 178.102 176.300 0.021 0.000 0.992 364 D CA 1.595 55.605 54.000 0.017 0.000 0.833 364 D CB -0.224 40.584 40.800 0.014 0.000 0.954 364 D HN 0.416 nan 8.370 nan 0.000 0.455 365 A N 0.396 123.220 122.820 0.008 0.000 1.877 365 A HA -0.250 4.070 4.320 0.000 0.000 0.216 365 A C 2.143 179.732 177.584 0.010 0.000 1.186 365 A CA 1.964 54.001 52.037 0.000 0.000 0.620 365 A CB -0.770 18.212 19.000 -0.030 0.000 0.822 365 A HN 0.189 nan 8.150 nan 0.000 0.443 366 Q N -0.311 119.493 119.800 0.007 0.000 2.135 366 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 366 Q C 1.939 177.962 176.000 0.038 0.000 0.981 366 Q CA 2.568 58.380 55.803 0.015 0.000 0.856 366 Q CB -0.846 27.896 28.738 0.007 0.000 0.902 366 Q HN 0.573 nan 8.270 nan 0.000 0.425 367 T N 0.558 115.134 114.554 0.037 0.000 2.770 367 T HA -0.045 4.305 4.350 0.000 0.000 0.263 367 T C 1.596 176.331 174.700 0.059 0.000 1.039 367 T CA 1.131 63.258 62.100 0.046 0.000 1.142 367 T CB -0.046 68.845 68.868 0.039 0.000 0.868 367 T HN 0.214 nan 8.240 nan 0.000 0.435 368 R N 1.047 121.585 120.500 0.063 0.000 2.096 368 R HA 0.134 4.475 4.340 0.000 0.000 0.235 368 R C 2.348 178.708 176.300 0.099 0.000 1.127 368 R CA 0.889 57.039 56.100 0.082 0.000 0.968 368 R CB -1.078 29.282 30.300 0.101 0.000 0.861 368 R HN 0.467 nan 8.270 nan 0.000 0.440 369 I N 0.626 121.257 120.570 0.101 0.000 2.315 369 I HA -0.193 3.977 4.170 0.000 0.000 0.248 369 I C 2.088 178.308 176.117 0.171 0.000 1.117 369 I CA 1.780 63.167 61.300 0.145 0.000 1.404 369 I CB -0.469 37.607 38.000 0.126 0.000 1.071 369 I HN 0.222 nan 8.210 nan 0.000 0.419 370 T N -1.951 112.684 114.554 0.136 0.000 3.065 370 T HA 0.053 4.403 4.350 0.000 0.000 0.252 370 T C 0.994 175.756 174.700 0.104 0.000 1.099 370 T CA -0.222 61.961 62.100 0.139 0.000 1.063 370 T CB 0.063 69.004 68.868 0.122 0.000 0.948 370 T HN -0.035 nan 8.240 nan 0.000 0.506 371 K N 0.000 120.453 120.400 0.088 0.000 2.780 371 K HA 0.000 4.320 4.320 0.000 0.000 0.191 371 K CA 0.000 56.328 56.287 0.068 0.000 0.838 371 K CB 0.000 32.538 32.500 0.063 0.000 1.064 371 K HN 0.000 nan 8.250 nan 0.000 0.543