REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3iow_1_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 NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDAA LAAAQTNAAA MATLEKLMKA FESLKSFQQQ QQQXXXXXQQ DATA SEQUENCE QQQQPPPPPP PPPPPQLPQ 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 0.000 176.530 176.600 -0.116 0.000 0.988 1 K CA 0.000 56.217 56.287 -0.116 0.000 0.838 1 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 2 I N -0.440 120.069 120.570 -0.102 0.000 2.322 2 I HA 0.090 4.290 4.170 0.050 0.000 0.235 2 I C 2.189 178.266 176.117 -0.067 0.000 0.967 2 I CA 4.894 66.146 61.300 -0.081 0.000 1.260 2 I CB -2.185 35.777 38.000 -0.064 0.000 0.968 2 I HN 2.730 nan 8.210 nan 0.000 0.398 3 E N -1.243 118.925 120.200 -0.054 0.000 2.298 3 E HA 0.231 4.611 4.350 0.050 0.000 0.235 3 E C 0.391 176.973 176.600 -0.029 0.000 1.167 3 E CA 1.643 58.020 56.400 -0.039 0.000 0.708 3 E CB -2.788 26.885 29.700 -0.044 0.000 1.236 3 E HN 2.790 nan 8.360 nan 0.000 0.386 4 E N -0.582 119.603 120.200 -0.025 0.000 2.493 4 E HA 0.553 4.932 4.350 0.050 0.000 0.255 4 E C 1.943 178.538 176.600 -0.007 0.000 0.999 4 E CA 0.894 57.284 56.400 -0.016 0.000 0.934 4 E CB -0.329 29.361 29.700 -0.016 0.000 0.940 4 E HN 2.243 nan 8.360 nan 0.000 0.473 5 G N 1.719 110.519 108.800 -0.000 0.000 2.176 5 G HA2 -0.223 3.767 3.960 0.050 0.000 0.232 5 G HA3 -0.223 3.767 3.960 0.050 0.000 0.232 5 G C 0.453 175.363 174.900 0.017 0.000 0.986 5 G CA 0.803 45.909 45.100 0.010 0.000 0.643 5 G HN 1.346 nan 8.290 nan 0.000 0.522 6 K N -1.075 119.329 120.400 0.006 0.000 2.318 6 K HA 0.890 5.239 4.320 0.050 0.000 0.265 6 K C -1.297 175.284 176.600 -0.031 0.000 1.055 6 K CA -1.277 55.013 56.287 0.004 0.000 0.896 6 K CB 1.371 33.871 32.500 0.000 0.000 1.479 6 K HN 0.281 nan 8.250 nan 0.000 0.449 7 L N 1.459 122.641 121.223 -0.068 0.000 2.438 7 L HA 0.489 4.859 4.340 0.050 0.000 0.270 7 L C -1.301 175.498 176.870 -0.119 0.000 0.972 7 L CA -1.221 53.535 54.840 -0.140 0.000 0.831 7 L CB 2.195 44.078 42.059 -0.294 0.000 1.273 7 L HN 0.505 nan 8.230 nan 0.000 0.405 8 V N 5.373 125.234 119.914 -0.088 0.000 2.448 8 V HA 0.603 4.753 4.120 0.050 0.000 0.295 8 V C -0.569 175.523 176.094 -0.003 0.000 1.025 8 V CA -0.204 62.084 62.300 -0.021 0.000 0.859 8 V CB 1.716 33.550 31.823 0.017 0.000 0.988 8 V HN 0.593 nan 8.190 nan 0.000 0.431 9 I N 6.825 127.459 120.570 0.106 0.000 2.433 9 I HA 0.457 4.656 4.170 0.050 0.000 0.292 9 I C -1.087 175.313 176.117 0.471 0.000 1.001 9 I CA -0.421 61.008 61.300 0.215 0.000 1.119 9 I CB 1.815 39.941 38.000 0.209 0.000 1.289 9 I HN 0.568 nan 8.210 nan 0.000 0.438 10 W N 7.493 128.894 121.300 0.169 0.000 2.433 10 W HA 0.686 5.375 4.660 0.049 0.000 0.315 10 W C -0.352 176.352 176.519 0.309 0.000 1.087 10 W CA -0.958 56.494 57.345 0.178 0.000 1.205 10 W CB 1.183 30.715 29.460 0.121 0.000 1.288 10 W HN 0.197 nan 8.180 nan 0.000 0.504 11 I N 3.578 124.404 120.570 0.427 0.000 2.752 11 I HA 0.261 4.461 4.170 0.050 0.000 0.295 11 I C -0.257 176.008 176.117 0.247 0.000 1.219 11 I CA -0.818 60.698 61.300 0.360 0.000 1.030 11 I CB 1.513 39.591 38.000 0.130 0.000 1.259 11 I HN 0.223 nan 8.210 nan 0.000 0.423 12 N N 3.969 122.834 118.700 0.274 0.000 2.395 12 N HA 0.105 4.875 4.740 0.050 0.000 0.246 12 N C 1.124 176.664 175.510 0.050 0.000 1.246 12 N CA 1.281 54.459 53.050 0.212 0.000 0.879 12 N CB 1.532 40.116 38.487 0.162 0.000 1.098 12 N HN 0.802 nan 8.380 nan 0.000 0.444 13 G N 1.663 110.460 108.800 -0.005 0.000 2.450 13 G HA2 -0.291 3.699 3.960 0.050 0.000 0.220 13 G HA3 -0.291 3.699 3.960 0.050 0.000 0.220 13 G C 0.842 175.690 174.900 -0.087 0.000 1.130 13 G CA 1.170 46.138 45.100 -0.221 0.000 0.760 13 G HN 0.837 nan 8.290 nan 0.000 0.557 14 D N 0.139 120.522 120.400 -0.029 0.000 2.378 14 D HA 0.003 4.673 4.640 0.050 0.000 0.227 14 D C 1.018 177.311 176.300 -0.013 0.000 1.012 14 D CA 0.447 54.436 54.000 -0.019 0.000 0.905 14 D CB 0.058 40.836 40.800 -0.037 0.000 0.895 14 D HN 0.167 nan 8.370 nan 0.000 0.532 15 K N -0.111 120.290 120.400 0.001 0.000 2.526 15 K HA 0.491 4.840 4.320 0.050 0.000 0.256 15 K C 0.876 177.484 176.600 0.012 0.000 1.035 15 K CA -0.612 55.668 56.287 -0.011 0.000 1.011 15 K CB 0.360 32.836 32.500 -0.041 0.000 1.343 15 K HN 0.014 nan 8.250 nan 0.000 0.510 16 G N 1.622 110.400 108.800 -0.037 0.000 3.506 16 G HA2 0.130 4.120 3.960 0.050 0.000 0.268 16 G HA3 0.130 4.120 3.960 0.050 0.000 0.268 16 G C 0.707 175.555 174.900 -0.087 0.000 0.959 16 G CA -0.219 44.831 45.100 -0.083 0.000 1.823 16 G HN 0.611 nan 8.290 nan 0.000 0.615 17 Y N -0.147 120.094 120.300 -0.098 0.000 2.314 17 Y HA -0.050 4.529 4.550 0.049 0.000 0.293 17 Y C 2.034 177.922 175.900 -0.020 0.000 1.129 17 Y CA 1.148 59.209 58.100 -0.066 0.000 1.201 17 Y CB -0.361 38.067 38.460 -0.053 0.000 0.999 17 Y HN 0.336 nan 8.280 nan 0.000 0.541 18 N N 0.767 119.055 118.700 -0.688 0.000 2.166 18 N HA -0.083 4.686 4.740 0.050 0.000 0.186 18 N C 2.140 177.552 175.510 -0.164 0.000 1.019 18 N CA 1.374 54.170 53.050 -0.424 0.000 0.856 18 N CB -0.504 37.693 38.487 -0.483 0.000 0.993 18 N HN 0.578 nan 8.380 nan 0.000 0.426 19 G N 0.718 109.431 108.800 -0.145 0.000 2.408 19 G HA2 -0.186 3.803 3.960 0.050 0.000 0.217 19 G HA3 -0.186 3.803 3.960 0.050 0.000 0.217 19 G C 1.413 176.303 174.900 -0.017 0.000 1.150 19 G CA 0.305 45.366 45.100 -0.066 0.000 0.776 19 G HN 0.151 nan 8.290 nan 0.000 0.542 20 L N 1.244 122.462 121.223 -0.009 0.000 2.141 20 L HA 0.261 4.631 4.340 0.050 0.000 0.209 20 L C 2.988 179.938 176.870 0.133 0.000 1.094 20 L CA 1.778 56.654 54.840 0.061 0.000 0.763 20 L CB -0.536 41.533 42.059 0.018 0.000 0.908 20 L HN 0.214 nan 8.230 nan 0.000 0.437 21 A N -0.768 122.112 122.820 0.101 0.000 1.972 21 A HA -0.190 4.160 4.320 0.050 0.000 0.219 21 A C 2.088 179.736 177.584 0.106 0.000 1.169 21 A CA 1.671 53.776 52.037 0.113 0.000 0.635 21 A CB -0.493 18.569 19.000 0.103 0.000 0.810 21 A HN 0.634 nan 8.150 nan 0.000 0.446 22 E N -0.224 120.024 120.200 0.079 0.000 2.158 22 E HA -0.064 4.316 4.350 0.050 0.000 0.191 22 E C 1.783 178.455 176.600 0.120 0.000 0.982 22 E CA 1.061 57.507 56.400 0.077 0.000 0.823 22 E CB -0.215 29.508 29.700 0.039 0.000 0.766 22 E HN 0.443 nan 8.360 nan 0.000 0.468 23 V N 1.130 121.133 119.914 0.148 0.000 2.548 23 V HA -0.111 4.038 4.120 0.050 0.000 0.249 23 V C 2.367 178.667 176.094 0.343 0.000 1.055 23 V CA 1.747 64.172 62.300 0.208 0.000 1.065 23 V CB -0.814 31.095 31.823 0.143 0.000 0.681 23 V HN 0.363 nan 8.190 nan 0.000 0.462 24 G N 0.182 109.177 108.800 0.326 0.000 2.418 24 G HA2 -0.304 3.685 3.960 0.050 0.000 0.217 24 G HA3 -0.304 3.685 3.960 0.050 0.000 0.217 24 G C 1.604 176.636 174.900 0.220 0.000 1.158 24 G CA 1.141 46.404 45.100 0.273 0.000 0.771 24 G HN 0.462 nan 8.290 nan 0.000 0.545 25 K N 0.843 121.342 120.400 0.166 0.000 2.057 25 K HA -0.010 4.340 4.320 0.050 0.000 0.206 25 K C 2.319 179.001 176.600 0.136 0.000 1.050 25 K CA 1.421 57.784 56.287 0.126 0.000 0.935 25 K CB -0.255 32.301 32.500 0.093 0.000 0.715 25 K HN 0.202 nan 8.250 nan 0.000 0.439 26 K N -0.485 120.020 120.400 0.175 0.000 2.103 26 K HA -0.111 4.239 4.320 0.050 0.000 0.207 26 K C 1.889 178.610 176.600 0.201 0.000 1.048 26 K CA 1.464 57.873 56.287 0.204 0.000 0.930 26 K CB -0.536 32.120 32.500 0.260 0.000 0.716 26 K HN 0.211 nan 8.250 nan 0.000 0.444 27 F N 1.239 121.167 119.950 -0.035 0.000 2.259 27 F HA 0.013 4.570 4.527 0.049 0.000 0.298 27 F C 2.013 177.733 175.800 -0.133 0.000 1.088 27 F CA 1.403 59.209 58.000 -0.324 0.000 1.358 27 F CB -0.031 38.814 39.000 -0.259 0.000 1.040 27 F HN 0.192 nan 8.300 nan 0.000 0.505 28 E N -0.038 120.200 120.200 0.063 0.000 2.274 28 E HA -0.202 4.177 4.350 0.050 0.000 0.194 28 E C 1.988 178.557 176.600 -0.052 0.000 0.996 28 E CA 0.726 57.127 56.400 0.002 0.000 0.840 28 E CB 0.033 29.773 29.700 0.067 0.000 0.772 28 E HN 0.374 nan 8.360 nan 0.000 0.491 29 K N -0.022 120.360 120.400 -0.029 0.000 2.186 29 K HA -0.054 4.296 4.320 0.050 0.000 0.202 29 K C 0.877 177.454 176.600 -0.039 0.000 1.052 29 K CA 1.206 57.486 56.287 -0.011 0.000 0.965 29 K CB 0.442 32.962 32.500 0.034 0.000 0.746 29 K HN 0.056 nan 8.250 nan 0.000 0.457 30 D N -1.117 119.236 120.400 -0.079 0.000 2.360 30 D HA 0.020 4.690 4.640 0.050 0.000 0.210 30 D C 0.740 176.940 176.300 -0.167 0.000 1.047 30 D CA 0.673 54.630 54.000 -0.071 0.000 0.854 30 D CB 1.055 41.878 40.800 0.038 0.000 0.936 30 D HN 0.117 nan 8.370 nan 0.000 0.514 31 T N -1.868 112.515 114.554 -0.286 0.000 3.010 31 T HA 0.314 4.694 4.350 0.050 0.000 0.252 31 T C 1.562 176.152 174.700 -0.183 0.000 0.963 31 T CA 0.385 62.295 62.100 -0.316 0.000 0.952 31 T CB 1.632 70.095 68.868 -0.675 0.000 1.182 31 T HN 0.165 nan 8.240 nan 0.000 0.495 32 G N 1.805 110.516 108.800 -0.149 0.000 2.176 32 G HA2 -0.190 3.800 3.960 0.050 0.000 0.253 32 G HA3 -0.190 3.800 3.960 0.050 0.000 0.253 32 G C -0.011 174.867 174.900 -0.037 0.000 0.979 32 G CA -0.303 44.756 45.100 -0.068 0.000 0.641 32 G HN 0.462 nan 8.290 nan 0.000 0.530 33 I N 2.051 122.595 120.570 -0.044 0.000 2.301 33 I HA 0.264 4.464 4.170 0.050 0.000 0.292 33 I C 0.959 177.141 176.117 0.108 0.000 1.046 33 I CA -0.976 60.358 61.300 0.056 0.000 1.282 33 I CB 0.862 38.958 38.000 0.160 0.000 1.409 33 I HN 0.432 nan 8.210 nan 0.000 0.484 34 K N 6.396 126.834 120.400 0.064 0.000 2.298 34 K HA 0.460 4.809 4.320 0.050 0.000 0.280 34 K C -1.120 175.502 176.600 0.036 0.000 1.032 34 K CA -0.444 55.877 56.287 0.057 0.000 0.958 34 K CB 1.200 33.721 32.500 0.035 0.000 0.978 34 K HN 0.297 nan 8.250 nan 0.000 0.472 35 V N 3.534 123.462 119.914 0.024 0.000 2.435 35 V HA 0.245 4.395 4.120 0.050 0.000 0.290 35 V C -0.462 175.623 176.094 -0.015 0.000 1.030 35 V CA -0.717 61.544 62.300 -0.065 0.000 0.881 35 V CB 1.672 33.397 31.823 -0.164 0.000 0.983 35 V HN 0.946 nan 8.190 nan 0.000 0.445 36 T N 4.356 118.902 114.554 -0.013 0.000 2.786 36 T HA 0.551 4.930 4.350 0.050 0.000 0.283 36 T C -0.373 174.376 174.700 0.081 0.000 0.992 36 T CA -0.407 61.718 62.100 0.043 0.000 0.954 36 T CB 1.468 70.366 68.868 0.050 0.000 0.934 36 T HN 0.321 nan 8.240 nan 0.000 0.440 37 V N 4.823 124.808 119.914 0.118 0.000 2.398 37 V HA 0.523 4.672 4.120 0.050 0.000 0.286 37 V C 0.021 176.208 176.094 0.155 0.000 1.026 37 V CA -0.739 61.665 62.300 0.174 0.000 0.868 37 V CB 1.222 33.172 31.823 0.211 0.000 0.982 37 V HN 0.954 nan 8.190 nan 0.000 0.443 38 E N 3.411 123.690 120.200 0.133 0.000 2.393 38 E HA 0.626 5.006 4.350 0.050 0.000 0.273 38 E C -1.389 175.109 176.600 -0.170 0.000 0.918 38 E CA -0.957 55.396 56.400 -0.079 0.000 0.773 38 E CB 2.192 31.812 29.700 -0.134 0.000 1.275 38 E HN 0.925 nan 8.360 nan 0.000 0.451 39 H N -1.182 117.674 119.070 -0.357 0.000 2.380 39 H HA 0.394 4.980 4.556 0.049 0.000 0.231 39 H C -2.626 172.482 175.328 -0.368 0.000 1.415 39 H CA -2.030 53.807 56.048 -0.352 0.000 1.433 39 H CB 0.040 29.569 29.762 -0.389 0.000 1.544 39 H HN 0.267 nan 8.280 nan 0.000 0.503 40 P HA 0.027 nan 4.420 nan 0.000 0.272 40 P C -0.078 177.044 177.300 -0.296 0.000 1.240 40 P CA -0.305 62.489 63.100 -0.510 0.000 0.791 40 P CB 1.268 32.500 31.700 -0.781 0.000 0.978 41 D N 1.246 121.521 120.400 -0.209 0.000 2.390 41 D HA -0.003 4.666 4.640 0.050 0.000 0.249 41 D C 0.104 176.340 176.300 -0.106 0.000 1.144 41 D CA 0.215 54.149 54.000 -0.110 0.000 0.880 41 D CB 0.277 41.026 40.800 -0.084 0.000 1.182 41 D HN 0.169 nan 8.370 nan 0.000 0.451 42 K N 1.903 122.270 120.400 -0.055 0.000 3.451 42 K HA -0.192 4.158 4.320 0.050 0.000 0.273 42 K C 1.076 177.614 176.600 -0.102 0.000 0.944 42 K CA 0.254 56.503 56.287 -0.063 0.000 0.734 42 K CB -1.653 30.818 32.500 -0.048 0.000 1.437 42 K HN 0.474 nan 8.250 nan 0.000 0.454 43 L N -0.791 120.357 121.223 -0.126 0.000 2.291 43 L HA -0.001 4.369 4.340 0.050 0.000 0.214 43 L C 2.030 178.882 176.870 -0.030 0.000 1.120 43 L CA 1.581 56.379 54.840 -0.069 0.000 0.799 43 L CB -0.340 41.686 42.059 -0.055 0.000 0.925 43 L HN 0.383 nan 8.230 nan 0.000 0.446 44 E N 0.571 120.545 120.200 -0.375 0.000 2.274 44 E HA -0.229 4.151 4.350 0.050 0.000 0.194 44 E C 1.436 177.977 176.600 -0.098 0.000 0.996 44 E CA 1.230 57.352 56.400 -0.463 0.000 0.840 44 E CB -0.082 28.887 29.700 -1.218 0.000 0.772 44 E HN 0.640 nan 8.360 nan 0.000 0.491 45 E N 1.021 121.175 120.200 -0.077 0.000 2.140 45 E HA 0.074 4.454 4.350 0.050 0.000 0.191 45 E C 1.830 178.446 176.600 0.028 0.000 0.973 45 E CA 0.797 57.191 56.400 -0.011 0.000 0.829 45 E CB 0.185 29.867 29.700 -0.030 0.000 0.781 45 E HN 0.204 nan 8.360 nan 0.000 0.466 46 K N -0.493 119.946 120.400 0.066 0.000 2.062 46 K HA -0.068 4.282 4.320 0.050 0.000 0.205 46 K C 1.904 178.602 176.600 0.164 0.000 1.051 46 K CA 0.823 57.188 56.287 0.130 0.000 0.941 46 K CB -0.212 32.396 32.500 0.179 0.000 0.719 46 K HN 0.077 nan 8.250 nan 0.000 0.440 47 F N 2.561 122.536 119.950 0.043 0.000 2.065 47 F HA -0.156 4.402 4.527 0.051 0.000 0.298 47 F C -1.167 174.441 175.800 -0.320 0.000 1.112 47 F CA 1.257 59.142 58.000 -0.192 0.000 1.212 47 F CB -0.954 37.834 39.000 -0.353 0.000 0.975 47 F HN -0.012 nan 8.300 nan 0.000 0.476 48 P HA -0.178 nan 4.420 nan 0.000 0.219 48 P C 1.223 178.374 177.300 -0.249 0.000 1.146 48 P CA 1.671 64.603 63.100 -0.280 0.000 0.808 48 P CB -0.028 31.644 31.700 -0.047 0.000 0.779 49 Q N -0.778 118.916 119.800 -0.177 0.000 2.008 49 Q HA -0.089 4.281 4.340 0.050 0.000 0.196 49 Q C 2.158 178.042 176.000 -0.192 0.000 0.973 49 Q CA 1.537 57.256 55.803 -0.141 0.000 0.826 49 Q CB -1.155 27.541 28.738 -0.071 0.000 0.894 49 Q HN 0.151 nan 8.270 nan 0.000 0.439 50 V N -1.647 118.139 119.914 -0.213 0.000 2.358 50 V HA -0.086 4.063 4.120 0.050 0.000 0.246 50 V C 2.086 177.963 176.094 -0.362 0.000 1.047 50 V CA 1.635 63.795 62.300 -0.234 0.000 1.035 50 V CB -1.428 30.292 31.823 -0.172 0.000 0.658 50 V HN 0.293 nan 8.190 nan 0.000 0.452 51 A N 0.713 123.171 122.820 -0.602 0.000 2.019 51 A HA 0.141 4.491 4.320 0.050 0.000 0.219 51 A C 2.405 179.729 177.584 -0.434 0.000 1.164 51 A CA 1.940 53.564 52.037 -0.688 0.000 0.644 51 A CB -0.877 17.348 19.000 -1.292 0.000 0.805 51 A HN 0.917 nan 8.150 nan 0.000 0.449 52 A N -0.343 122.265 122.820 -0.353 0.000 2.015 52 A HA -0.009 4.341 4.320 0.050 0.000 0.219 52 A C 2.101 179.578 177.584 -0.177 0.000 1.163 52 A CA 1.995 53.893 52.037 -0.231 0.000 0.646 52 A CB -0.862 18.028 19.000 -0.184 0.000 0.806 52 A HN 0.762 nan 8.150 nan 0.000 0.448 53 T N -5.069 109.377 114.554 -0.180 0.000 3.145 53 T HA 0.441 4.821 4.350 0.050 0.000 0.255 53 T C 1.198 175.814 174.700 -0.140 0.000 1.039 53 T CA 0.945 62.964 62.100 -0.136 0.000 0.928 53 T CB 0.148 68.949 68.868 -0.112 0.000 1.029 53 T HN 1.601 nan 8.240 nan 0.000 0.554 54 G N 0.852 109.546 108.800 -0.177 0.000 2.159 54 G HA2 -0.202 3.787 3.960 0.050 0.000 0.256 54 G HA3 -0.202 3.787 3.960 0.050 0.000 0.256 54 G C -0.158 174.638 174.900 -0.174 0.000 0.977 54 G CA 0.156 45.157 45.100 -0.165 0.000 0.652 54 G HN 0.567 nan 8.290 nan 0.000 0.531 55 D N 0.011 120.291 120.400 -0.200 0.000 2.530 55 D HA 0.623 5.293 4.640 0.050 0.000 0.282 55 D C 1.159 177.288 176.300 -0.285 0.000 1.204 55 D CA 1.099 54.984 54.000 -0.192 0.000 1.093 55 D CB 0.809 41.524 40.800 -0.142 0.000 1.154 55 D HN 1.355 nan 8.370 nan 0.000 0.593 56 G N -0.006 108.621 108.800 -0.287 0.000 2.548 56 G HA2 -0.110 3.880 3.960 0.050 0.000 0.208 56 G HA3 -0.110 3.880 3.960 0.050 0.000 0.208 56 G C -2.823 171.765 174.900 -0.521 0.000 1.308 56 G CA -0.651 44.147 45.100 -0.504 0.000 0.924 56 G HN 0.404 nan 8.290 nan 0.000 0.540 57 P HA 0.353 nan 4.420 nan 0.000 0.278 57 P C 0.016 177.153 177.300 -0.272 0.000 1.266 57 P CA -0.244 62.512 63.100 -0.573 0.000 0.807 57 P CB 1.070 32.232 31.700 -0.895 0.000 1.094 58 D N -0.365 119.926 120.400 -0.182 0.000 2.137 58 D HA -0.005 4.664 4.640 0.050 0.000 0.202 58 D C 0.819 177.059 176.300 -0.099 0.000 0.970 58 D CA 1.602 55.530 54.000 -0.120 0.000 0.837 58 D CB 0.262 40.996 40.800 -0.110 0.000 0.981 58 D HN 0.351 nan 8.370 nan 0.000 0.475 59 I N -1.110 119.398 120.570 -0.104 0.000 2.647 59 I HA 0.464 4.663 4.170 0.050 0.000 0.295 59 I C -1.522 174.543 176.117 -0.087 0.000 1.078 59 I CA -0.940 60.302 61.300 -0.096 0.000 1.048 59 I CB 2.603 40.563 38.000 -0.068 0.000 1.239 59 I HN -0.275 nan 8.210 nan 0.000 0.421 60 I N 6.442 126.905 120.570 -0.179 0.000 2.509 60 I HA 0.591 4.791 4.170 0.050 0.000 0.293 60 I C -1.728 174.420 176.117 0.053 0.000 1.020 60 I CA -0.298 60.943 61.300 -0.097 0.000 1.088 60 I CB 1.545 39.187 38.000 -0.596 0.000 1.267 60 I HN 0.544 nan 8.210 nan 0.000 0.430 61 F N 7.457 127.607 119.950 0.334 0.000 2.402 61 F HA 0.528 5.084 4.527 0.047 0.000 0.355 61 F C -0.609 175.485 175.800 0.489 0.000 1.123 61 F CA -0.128 58.087 58.000 0.360 0.000 1.021 61 F CB 1.044 40.196 39.000 0.252 0.000 1.160 61 F HN 0.385 nan 8.300 nan 0.000 0.451 62 W N 2.057 123.507 121.300 0.250 0.000 3.059 62 W HA 0.617 5.306 4.660 0.049 0.000 0.329 62 W C -1.269 175.143 176.519 -0.179 0.000 1.246 62 W CA -1.382 56.025 57.345 0.103 0.000 1.190 62 W CB 1.702 31.314 29.460 0.254 0.000 1.423 62 W HN 0.507 nan 8.180 nan 0.000 0.571 63 A N 1.607 124.190 122.820 -0.396 0.000 2.546 63 A HA -0.006 4.343 4.320 0.050 0.000 0.243 63 A C 1.048 178.511 177.584 -0.202 0.000 1.063 63 A CA 1.187 53.081 52.037 -0.240 0.000 0.757 63 A CB -0.271 18.565 19.000 -0.274 0.000 0.991 63 A HN 0.839 nan 8.150 nan 0.000 0.503 64 H N 1.403 120.277 119.070 -0.326 0.000 2.466 64 H HA -0.202 4.387 4.556 0.055 0.000 0.297 64 H C 1.173 176.428 175.328 -0.122 0.000 1.113 64 H CA 1.638 57.479 56.048 -0.345 0.000 1.273 64 H CB -0.009 29.651 29.762 -0.171 0.000 1.371 64 H HN 0.715 nan 8.280 nan 0.000 0.528 65 D N 0.246 120.170 120.400 -0.793 0.000 2.348 65 D HA -0.138 4.532 4.640 0.050 0.000 0.216 65 D C 2.018 178.190 176.300 -0.214 0.000 0.970 65 D CA 0.483 54.147 54.000 -0.560 0.000 0.889 65 D CB -0.219 40.288 40.800 -0.489 0.000 0.912 65 D HN 0.294 nan 8.370 nan 0.000 0.524 66 R N -0.592 119.839 120.500 -0.115 0.000 2.173 66 R HA 0.120 4.489 4.340 0.050 0.000 0.208 66 R C 1.592 177.663 176.300 -0.382 0.000 1.035 66 R CA 0.279 56.262 56.100 -0.196 0.000 1.004 66 R CB -0.700 29.545 30.300 -0.092 0.000 0.917 66 R HN 0.052 nan 8.270 nan 0.000 0.462 67 F N -0.577 119.139 119.950 -0.390 0.000 2.407 67 F HA 0.180 4.737 4.527 0.050 0.000 0.299 67 F C 2.171 177.831 175.800 -0.235 0.000 1.097 67 F CA 1.025 58.866 58.000 -0.266 0.000 1.422 67 F CB -0.978 38.017 39.000 -0.008 0.000 1.067 67 F HN 0.161 nan 8.300 nan 0.000 0.539 68 G N -0.169 108.615 108.800 -0.027 0.000 2.418 68 G HA2 -0.190 3.799 3.960 0.050 0.000 0.217 68 G HA3 -0.190 3.799 3.960 0.050 0.000 0.217 68 G C 2.085 176.781 174.900 -0.341 0.000 1.158 68 G CA 0.866 45.874 45.100 -0.153 0.000 0.771 68 G HN 0.484 nan 8.290 nan 0.000 0.545 69 G N -0.340 108.337 108.800 -0.205 0.000 2.408 69 G HA2 -0.117 3.872 3.960 0.050 0.000 0.217 69 G HA3 -0.117 3.872 3.960 0.050 0.000 0.217 69 G C 1.604 176.485 174.900 -0.031 0.000 1.150 69 G CA 0.924 45.947 45.100 -0.129 0.000 0.776 69 G HN 0.366 nan 8.290 nan 0.000 0.542 70 Y N 1.208 121.437 120.300 -0.118 0.000 2.133 70 Y HA 0.110 4.689 4.550 0.049 0.000 0.287 70 Y C 3.142 178.926 175.900 -0.194 0.000 1.134 70 Y CA 0.114 58.143 58.100 -0.118 0.000 1.133 70 Y CB -1.273 37.118 38.460 -0.115 0.000 0.987 70 Y HN 0.244 nan 8.280 nan 0.000 0.502 71 A N -0.123 122.612 122.820 -0.142 0.000 1.978 71 A HA -0.255 4.095 4.320 0.050 0.000 0.220 71 A C 2.273 179.676 177.584 -0.302 0.000 1.170 71 A CA 1.761 53.645 52.037 -0.256 0.000 0.636 71 A CB -0.829 17.950 19.000 -0.368 0.000 0.810 71 A HN 0.565 nan 8.150 nan 0.000 0.448 72 Q N -0.275 119.264 119.800 -0.434 0.000 2.167 72 Q HA -0.097 4.273 4.340 0.050 0.000 0.202 72 Q C 1.261 177.238 176.000 -0.039 0.000 0.970 72 Q CA 1.547 57.258 55.803 -0.153 0.000 0.855 72 Q CB -0.054 28.637 28.738 -0.078 0.000 0.911 72 Q HN 0.575 nan 8.270 nan 0.000 0.438 73 S N -0.732 114.939 115.700 -0.049 0.000 2.634 73 S HA 0.189 4.689 4.470 0.050 0.000 0.221 73 S C 0.744 175.313 174.600 -0.051 0.000 0.952 73 S CA 0.453 58.633 58.200 -0.034 0.000 0.930 73 S CB 0.589 63.773 63.200 -0.028 0.000 0.780 73 S HN 0.661 nan 8.310 nan 0.000 0.498 74 G N 1.641 110.413 108.800 -0.047 0.000 2.225 74 G HA2 -0.263 3.727 3.960 0.050 0.000 0.267 74 G HA3 -0.263 3.727 3.960 0.050 0.000 0.267 74 G C 0.498 175.358 174.900 -0.067 0.000 1.024 74 G CA 0.427 45.501 45.100 -0.043 0.000 0.784 74 G HN 0.558 nan 8.290 nan 0.000 0.507 75 L N -1.240 119.935 121.223 -0.080 0.000 2.558 75 L HA 0.377 4.746 4.340 0.050 0.000 0.225 75 L C 1.210 178.045 176.870 -0.059 0.000 1.128 75 L CA 0.304 55.068 54.840 -0.127 0.000 0.868 75 L CB 0.020 41.947 42.059 -0.220 0.000 1.006 75 L HN 0.221 nan 8.230 nan 0.000 0.454 76 L N 0.005 121.206 121.223 -0.037 0.000 2.346 76 L HA 0.618 4.987 4.340 0.050 0.000 0.276 76 L C 0.187 177.049 176.870 -0.014 0.000 1.006 76 L CA -0.644 54.177 54.840 -0.033 0.000 0.817 76 L CB 1.816 43.833 42.059 -0.069 0.000 1.272 76 L HN -0.119 nan 8.230 nan 0.000 0.421 77 A N 2.043 124.859 122.820 -0.006 0.000 2.388 77 A HA 0.203 4.553 4.320 0.050 0.000 0.257 77 A C 0.064 177.660 177.584 0.020 0.000 1.095 77 A CA -0.285 51.755 52.037 0.006 0.000 0.791 77 A CB 0.348 19.353 19.000 0.008 0.000 1.029 77 A HN 0.790 nan 8.150 nan 0.000 0.489 78 E N 1.885 122.098 120.200 0.020 0.000 2.351 78 E HA 0.274 4.654 4.350 0.050 0.000 0.266 78 E C -0.220 176.384 176.600 0.008 0.000 1.031 78 E CA -0.206 56.207 56.400 0.021 0.000 0.911 78 E CB 0.124 29.837 29.700 0.021 0.000 0.986 78 E HN 0.555 nan 8.360 nan 0.000 0.446 79 I N 1.736 122.297 120.570 -0.015 0.000 2.499 79 I HA 0.392 4.591 4.170 0.050 0.000 0.296 79 I C -0.154 175.923 176.117 -0.067 0.000 0.992 79 I CA -0.567 60.703 61.300 -0.050 0.000 1.297 79 I CB 1.846 39.733 38.000 -0.188 0.000 1.410 79 I HN 0.337 nan 8.210 nan 0.000 0.507 80 T N 2.065 116.595 114.554 -0.040 0.000 3.317 80 T HA 0.466 4.845 4.350 0.050 0.000 0.361 80 T C -2.394 172.290 174.700 -0.027 0.000 1.499 80 T CA -1.223 60.849 62.100 -0.046 0.000 1.529 80 T CB 0.041 68.896 68.868 -0.023 0.000 0.997 80 T HN 0.575 nan 8.240 nan 0.000 0.624 81 P HA 0.272 nan 4.420 nan 0.000 0.279 81 P C -0.215 177.094 177.300 0.016 0.000 1.239 81 P CA -0.183 62.942 63.100 0.043 0.000 0.789 81 P CB 0.994 32.842 31.700 0.248 0.000 0.933 82 D N 2.339 122.776 120.400 0.062 0.000 2.371 82 D HA 0.013 4.683 4.640 0.050 0.000 0.242 82 D C 1.012 177.344 176.300 0.053 0.000 1.218 82 D CA -0.368 53.656 54.000 0.040 0.000 0.945 82 D CB 1.081 41.910 40.800 0.049 0.000 1.137 82 D HN 0.125 nan 8.370 nan 0.000 0.464 83 K N 0.422 120.829 120.400 0.012 0.000 2.059 83 K HA -0.209 4.141 4.320 0.050 0.000 0.212 83 K C 1.933 178.563 176.600 0.049 0.000 1.050 83 K CA 1.761 58.048 56.287 0.001 0.000 0.927 83 K CB -0.783 31.714 32.500 -0.005 0.000 0.714 83 K HN 0.640 nan 8.250 nan 0.000 0.447 84 A N 0.550 123.419 122.820 0.080 0.000 1.892 84 A HA -0.209 4.141 4.320 0.050 0.000 0.218 84 A C 2.096 179.772 177.584 0.152 0.000 1.188 84 A CA 1.653 53.749 52.037 0.100 0.000 0.631 84 A CB -0.785 18.276 19.000 0.100 0.000 0.822 84 A HN 0.383 nan 8.150 nan 0.000 0.447 85 F N 0.488 120.483 119.950 0.075 0.000 2.186 85 F HA -0.128 4.443 4.527 0.074 0.000 0.299 85 F C 2.447 178.386 175.800 0.231 0.000 1.090 85 F CA 1.932 60.018 58.000 0.142 0.000 1.307 85 F CB -0.333 38.769 39.000 0.170 0.000 1.019 85 F HN 0.314 nan 8.300 nan 0.000 0.489 86 Q N -0.164 119.744 119.800 0.180 0.000 2.124 86 Q HA -0.214 4.155 4.340 0.050 0.000 0.202 86 Q C 1.368 177.518 176.000 0.251 0.000 0.977 86 Q CA 1.690 57.597 55.803 0.173 0.000 0.850 86 Q CB -0.249 28.359 28.738 -0.217 0.000 0.901 86 Q HN 0.367 nan 8.270 nan 0.000 0.429 87 D N -0.048 120.403 120.400 0.086 0.000 2.371 87 D HA -0.066 4.603 4.640 0.050 0.000 0.221 87 D C 1.286 177.567 176.300 -0.031 0.000 0.986 87 D CA 0.587 54.615 54.000 0.046 0.000 0.899 87 D CB 0.116 40.931 40.800 0.024 0.000 0.902 87 D HN 0.081 nan 8.370 nan 0.000 0.530 88 K N -0.100 120.242 120.400 -0.096 0.000 2.288 88 K HA 0.056 4.406 4.320 0.050 0.000 0.201 88 K C 0.900 177.368 176.600 -0.219 0.000 1.048 88 K CA 0.414 56.590 56.287 -0.186 0.000 0.956 88 K CB 0.503 32.813 32.500 -0.317 0.000 0.746 88 K HN 0.232 nan 8.250 nan 0.000 0.461 89 L N 0.021 121.137 121.223 -0.178 0.000 2.332 89 L HA 0.318 4.688 4.340 0.050 0.000 0.269 89 L C -0.119 176.648 176.870 -0.171 0.000 1.016 89 L CA -1.327 53.374 54.840 -0.231 0.000 0.809 89 L CB 0.391 42.206 42.059 -0.407 0.000 1.280 89 L HN -0.097 nan 8.230 nan 0.000 0.447 90 Y N 1.265 121.482 120.300 -0.138 0.000 2.650 90 Y HA 0.022 4.618 4.550 0.077 0.000 0.331 90 Y C -1.418 174.447 175.900 -0.059 0.000 1.165 90 Y CA -0.937 57.147 58.100 -0.028 0.000 1.473 90 Y CB 0.088 38.575 38.460 0.046 0.000 1.224 90 Y HN 0.411 nan 8.280 nan 0.000 0.533 91 P HA -0.249 nan 4.420 nan 0.000 0.217 91 P C 1.372 178.843 177.300 0.286 0.000 1.148 91 P CA 1.563 64.860 63.100 0.327 0.000 0.828 91 P CB -0.131 31.737 31.700 0.281 0.000 0.783 92 F N -0.399 119.644 119.950 0.155 0.000 2.325 92 F HA -0.090 4.451 4.527 0.024 0.000 0.299 92 F C 1.844 177.665 175.800 0.034 0.000 1.090 92 F CA 1.427 59.482 58.000 0.091 0.000 1.392 92 F CB -1.999 37.031 39.000 0.049 0.000 1.053 92 F HN -0.126 nan 8.300 nan 0.000 0.521 93 T N -3.377 110.658 114.554 -0.865 0.000 2.951 93 T HA -0.184 4.196 4.350 0.050 0.000 0.268 93 T C 1.535 176.008 174.700 -0.379 0.000 1.073 93 T CA 1.003 62.636 62.100 -0.780 0.000 1.134 93 T CB -1.233 67.122 68.868 -0.854 0.000 0.884 93 T HN 0.595 nan 8.240 nan 0.000 0.479 94 W N 2.104 123.327 121.300 -0.128 0.000 2.392 94 W HA 0.024 4.680 4.660 -0.006 0.000 0.279 94 W C 1.664 178.189 176.519 0.011 0.000 1.225 94 W CA 0.225 57.551 57.345 -0.031 0.000 1.233 94 W CB -0.099 29.365 29.460 0.007 0.000 1.122 94 W HN 0.240 nan 8.180 nan 0.000 0.561 95 D N -0.267 120.260 120.400 0.212 0.000 2.348 95 D HA -0.054 4.616 4.640 0.050 0.000 0.216 95 D C 1.907 178.243 176.300 0.060 0.000 0.970 95 D CA 1.107 55.205 54.000 0.162 0.000 0.889 95 D CB -0.315 40.544 40.800 0.099 0.000 0.912 95 D HN 0.171 nan 8.370 nan 0.000 0.524 96 A N 0.232 123.051 122.820 -0.001 0.000 2.238 96 A HA 0.111 4.461 4.320 0.050 0.000 0.210 96 A C 1.503 179.169 177.584 0.136 0.000 1.179 96 A CA 0.164 52.164 52.037 -0.061 0.000 0.827 96 A CB 0.250 18.970 19.000 -0.467 0.000 0.856 96 A HN 0.159 nan 8.150 nan 0.000 0.488 97 V N -3.300 116.722 119.914 0.180 0.000 2.988 97 V HA 0.487 4.637 4.120 0.050 0.000 0.356 97 V C 0.023 176.294 176.094 0.295 0.000 1.380 97 V CA -0.474 61.976 62.300 0.251 0.000 1.184 97 V CB -0.647 31.308 31.823 0.221 0.000 1.204 97 V HN 0.313 nan 8.190 nan 0.000 0.530 98 R N 0.852 121.534 120.500 0.303 0.000 2.337 98 R HA 0.503 4.873 4.340 0.050 0.000 0.319 98 R C -1.881 174.616 176.300 0.328 0.000 0.954 98 R CA -0.723 55.545 56.100 0.281 0.000 0.840 98 R CB 1.518 31.970 30.300 0.252 0.000 1.164 98 R HN 0.511 nan 8.270 nan 0.000 0.472 99 Y N 5.318 125.721 120.300 0.171 0.000 2.356 99 Y HA 0.209 4.788 4.550 0.048 0.000 0.334 99 Y C -0.571 175.393 175.900 0.107 0.000 0.958 99 Y CA -0.746 57.447 58.100 0.156 0.000 1.196 99 Y CB 0.865 39.411 38.460 0.143 0.000 1.137 99 Y HN 0.723 nan 8.280 nan 0.000 0.485 100 N N 4.590 123.133 118.700 -0.261 0.000 2.669 100 N HA -0.213 4.556 4.740 0.050 0.000 0.266 100 N C 0.970 176.451 175.510 -0.048 0.000 1.024 100 N CA 1.612 54.545 53.050 -0.196 0.000 0.766 100 N CB -1.058 37.266 38.487 -0.272 0.000 0.898 100 N HN 1.221 nan 8.380 nan 0.000 0.548 101 G N -1.496 107.288 108.800 -0.027 0.000 2.458 101 G HA2 -0.401 3.589 3.960 0.050 0.000 0.237 101 G HA3 -0.401 3.589 3.960 0.050 0.000 0.237 101 G C 0.225 175.141 174.900 0.027 0.000 1.113 101 G CA 0.898 45.991 45.100 -0.011 0.000 0.655 101 G HN 0.530 nan 8.290 nan 0.000 0.513 102 K N 0.470 120.908 120.400 0.065 0.000 2.249 102 K HA 0.670 5.020 4.320 0.050 0.000 0.280 102 K C -0.023 176.645 176.600 0.113 0.000 1.033 102 K CA -0.480 55.855 56.287 0.079 0.000 0.946 102 K CB 1.120 33.679 32.500 0.098 0.000 1.005 102 K HN 0.162 nan 8.250 nan 0.000 0.469 103 L N 4.651 125.915 121.223 0.069 0.000 2.315 103 L HA 0.201 4.571 4.340 0.050 0.000 0.283 103 L C 0.509 177.431 176.870 0.087 0.000 1.089 103 L CA 0.401 55.292 54.840 0.085 0.000 0.833 103 L CB 0.567 42.623 42.059 -0.005 0.000 1.170 103 L HN 0.657 nan 8.230 nan 0.000 0.442 104 I N 0.825 121.486 120.570 0.151 0.000 4.154 104 I HA 0.726 4.926 4.170 0.050 0.000 0.334 104 I C 0.448 176.667 176.117 0.170 0.000 1.371 104 I CA 0.050 61.435 61.300 0.141 0.000 1.110 104 I CB 0.093 38.192 38.000 0.164 0.000 1.085 104 I HN 0.407 nan 8.210 nan 0.000 0.398 105 A N -0.329 122.600 122.820 0.181 0.000 2.586 105 A HA 0.742 5.091 4.320 0.050 0.000 0.290 105 A C -2.015 175.636 177.584 0.112 0.000 1.086 105 A CA -0.507 51.664 52.037 0.223 0.000 0.665 105 A CB 0.530 19.815 19.000 0.475 0.000 1.279 105 A HN 0.104 nan 8.150 nan 0.000 0.423 106 Y N 0.493 120.928 120.300 0.225 0.000 2.328 106 Y HA 0.495 5.071 4.550 0.044 0.000 0.337 106 Y C -2.254 173.641 175.900 -0.009 0.000 1.008 106 Y CA -2.015 56.187 58.100 0.169 0.000 1.129 106 Y CB 1.440 40.020 38.460 0.199 0.000 1.185 106 Y HN 0.370 nan 8.280 nan 0.000 0.476 107 P HA 0.127 nan 4.420 nan 0.000 0.276 107 P C -0.112 177.147 177.300 -0.068 0.000 1.230 107 P CA 0.095 63.090 63.100 -0.174 0.000 0.776 107 P CB 1.201 32.632 31.700 -0.450 0.000 0.888 108 I N 1.162 121.733 120.570 0.001 0.000 3.523 108 I HA 0.310 4.510 4.170 0.050 0.000 0.244 108 I C 1.030 177.165 176.117 0.029 0.000 1.110 108 I CA 0.373 61.715 61.300 0.069 0.000 1.517 108 I CB -1.202 36.915 38.000 0.196 0.000 1.505 108 I HN 0.257 nan 8.210 nan 0.000 0.460 109 A N 0.978 123.809 122.820 0.018 0.000 2.387 109 A HA 0.757 5.107 4.320 0.050 0.000 0.303 109 A C -0.942 176.631 177.584 -0.018 0.000 1.145 109 A CA -0.364 51.681 52.037 0.014 0.000 0.801 109 A CB 1.909 20.926 19.000 0.029 0.000 1.342 109 A HN -0.037 nan 8.150 nan 0.000 0.440 110 V N 0.723 120.640 119.914 0.006 0.000 2.588 110 V HA 0.526 4.676 4.120 0.050 0.000 0.304 110 V C -0.373 175.758 176.094 0.062 0.000 1.042 110 V CA -0.490 61.825 62.300 0.026 0.000 0.877 110 V CB 1.511 33.367 31.823 0.055 0.000 0.996 110 V HN 0.947 nan 8.190 nan 0.000 0.425 111 E N 2.040 122.298 120.200 0.096 0.000 2.266 111 E HA 0.860 5.239 4.350 0.050 0.000 0.268 111 E C -0.749 175.973 176.600 0.203 0.000 0.879 111 E CA -0.625 55.861 56.400 0.144 0.000 0.762 111 E CB 2.584 32.393 29.700 0.181 0.000 1.199 111 E HN 0.944 nan 8.360 nan 0.000 0.422 112 A N 2.514 125.450 122.820 0.195 0.000 2.608 112 A HA 0.467 4.816 4.320 0.050 0.000 0.292 112 A C -1.469 176.197 177.584 0.136 0.000 1.066 112 A CA -0.745 51.407 52.037 0.193 0.000 0.676 112 A CB 0.720 19.792 19.000 0.121 0.000 1.277 112 A HN 0.523 nan 8.150 nan 0.000 0.413 113 L N 1.342 122.625 121.223 0.100 0.000 2.439 113 L HA 0.493 4.863 4.340 0.050 0.000 0.269 113 L C 0.528 177.415 176.870 0.029 0.000 1.179 113 L CA 0.152 55.018 54.840 0.043 0.000 0.828 113 L CB 1.204 43.257 42.059 -0.010 0.000 1.106 113 L HN 0.720 nan 8.230 nan 0.000 0.467 114 S N 1.920 117.639 115.700 0.033 0.000 2.667 114 S HA 0.518 5.018 4.470 0.050 0.000 0.292 114 S C -0.771 173.832 174.600 0.005 0.000 1.126 114 S CA -0.713 57.511 58.200 0.040 0.000 0.881 114 S CB 1.915 65.180 63.200 0.109 0.000 1.132 114 S HN 0.423 nan 8.310 nan 0.000 0.492 115 L N 2.455 123.672 121.223 -0.009 0.000 2.278 115 L HA 0.501 4.871 4.340 0.050 0.000 0.287 115 L C -1.389 175.504 176.870 0.037 0.000 1.072 115 L CA -0.300 54.518 54.840 -0.036 0.000 0.819 115 L CB 0.066 42.077 42.059 -0.080 0.000 1.176 115 L HN 0.576 nan 8.230 nan 0.000 0.435 116 I N 5.945 126.489 120.570 -0.044 0.000 2.339 116 I HA 0.270 4.470 4.170 0.050 0.000 0.290 116 I C -0.800 175.311 176.117 -0.010 0.000 0.994 116 I CA -0.694 60.558 61.300 -0.080 0.000 1.191 116 I CB 1.103 38.935 38.000 -0.280 0.000 1.343 116 I HN 0.452 nan 8.210 nan 0.000 0.458 117 Y N 4.216 124.580 120.300 0.107 0.000 2.499 117 Y HA 0.512 5.091 4.550 0.048 0.000 0.347 117 Y C -0.538 175.576 175.900 0.357 0.000 0.987 117 Y CA -1.498 56.741 58.100 0.232 0.000 1.044 117 Y CB 0.868 39.372 38.460 0.073 0.000 1.245 117 Y HN 0.429 nan 8.280 nan 0.000 0.461 118 N N 3.034 121.967 118.700 0.388 0.000 2.439 118 N HA 0.108 4.877 4.740 0.050 0.000 0.243 118 N C 0.212 175.802 175.510 0.133 0.000 1.088 118 N CA 0.036 53.152 53.050 0.111 0.000 0.940 118 N CB 0.934 39.386 38.487 -0.058 0.000 1.180 118 N HN 0.875 nan 8.380 nan 0.000 0.505 119 K N 1.554 121.983 120.400 0.048 0.000 2.160 119 K HA -0.133 4.217 4.320 0.050 0.000 0.206 119 K C 0.623 177.265 176.600 0.070 0.000 1.047 119 K CA 1.406 57.755 56.287 0.104 0.000 0.930 119 K CB 0.293 32.794 32.500 0.002 0.000 0.720 119 K HN 0.501 nan 8.250 nan 0.000 0.450 120 D N 0.051 120.464 120.400 0.021 0.000 2.234 120 D HA -0.050 4.620 4.640 0.050 0.000 0.205 120 D C 1.645 177.952 176.300 0.011 0.000 0.962 120 D CA 0.895 54.897 54.000 0.004 0.000 0.855 120 D CB 0.190 40.977 40.800 -0.022 0.000 0.951 120 D HN 0.172 nan 8.370 nan 0.000 0.500 121 L N -0.644 120.593 121.223 0.024 0.000 2.357 121 L HA 0.109 4.478 4.340 0.050 0.000 0.211 121 L C 0.234 177.130 176.870 0.045 0.000 1.075 121 L CA 0.199 55.054 54.840 0.026 0.000 0.830 121 L CB 0.561 42.633 42.059 0.022 0.000 0.996 121 L HN -0.071 nan 8.230 nan 0.000 0.467 122 L N 0.640 121.913 121.223 0.083 0.000 2.377 122 L HA 0.381 4.750 4.340 0.050 0.000 0.270 122 L C -1.716 175.204 176.870 0.083 0.000 0.991 122 L CA -1.904 52.978 54.840 0.071 0.000 0.851 122 L CB 1.387 43.497 42.059 0.086 0.000 1.218 122 L HN -0.267 nan 8.230 nan 0.000 0.420 123 P HA -0.106 nan 4.420 nan 0.000 0.215 123 P C -0.355 176.939 177.300 -0.010 0.000 1.157 123 P CA 1.165 64.280 63.100 0.025 0.000 0.868 123 P CB 0.336 32.035 31.700 -0.003 0.000 0.788 124 N N -0.659 117.988 118.700 -0.089 0.000 2.310 124 N HA 0.261 5.031 4.740 0.050 0.000 0.292 124 N C -2.806 172.526 175.510 -0.296 0.000 1.049 124 N CA -1.464 51.461 53.050 -0.208 0.000 0.849 124 N CB 2.414 40.815 38.487 -0.143 0.000 1.532 124 N HN 0.008 nan 8.380 nan 0.000 0.479 125 P HA 0.236 nan 4.420 nan 0.000 0.275 125 P C -2.552 174.573 177.300 -0.292 0.000 1.227 125 P CA -0.835 61.975 63.100 -0.484 0.000 0.781 125 P CB -0.142 31.100 31.700 -0.763 0.000 0.906 126 P HA 0.071 nan 4.420 nan 0.000 0.266 126 P C 0.408 177.593 177.300 -0.191 0.000 1.195 126 P CA 0.037 63.029 63.100 -0.179 0.000 0.768 126 P CB 0.677 32.275 31.700 -0.169 0.000 0.838 127 K N 0.593 120.908 120.400 -0.141 0.000 2.404 127 K HA 0.148 4.498 4.320 0.050 0.000 0.194 127 K C 0.238 176.782 176.600 -0.094 0.000 1.023 127 K CA 0.462 56.678 56.287 -0.119 0.000 1.094 127 K CB 0.184 32.631 32.500 -0.088 0.000 0.841 127 K HN 0.428 nan 8.250 nan 0.000 0.523 128 T N -0.740 113.755 114.554 -0.099 0.000 2.971 128 T HA 0.172 4.551 4.350 0.050 0.000 0.304 128 T C 0.098 174.794 174.700 -0.007 0.000 1.038 128 T CA -0.673 61.413 62.100 -0.023 0.000 1.007 128 T CB 0.854 69.720 68.868 -0.004 0.000 1.055 128 T HN 0.119 nan 8.240 nan 0.000 0.451 129 W N 1.555 122.850 121.300 -0.009 0.000 2.358 129 W HA -0.046 4.642 4.660 0.047 0.000 0.303 129 W C 2.039 178.652 176.519 0.158 0.000 1.208 129 W CA 0.937 58.303 57.345 0.035 0.000 1.274 129 W CB -0.000 29.396 29.460 -0.106 0.000 1.138 129 W HN 0.770 nan 8.180 nan 0.000 0.515 130 E N 0.023 120.403 120.200 0.301 0.000 2.219 130 E HA -0.244 4.136 4.350 0.050 0.000 0.198 130 E C 1.661 178.435 176.600 0.288 0.000 0.998 130 E CA 1.735 58.347 56.400 0.353 0.000 0.818 130 E CB -0.351 29.442 29.700 0.156 0.000 0.741 130 E HN 0.535 nan 8.360 nan 0.000 0.477 131 E N -0.160 120.139 120.200 0.165 0.000 2.465 131 E HA 0.051 4.431 4.350 0.050 0.000 0.191 131 E C 1.485 178.113 176.600 0.046 0.000 1.053 131 E CA -0.039 56.408 56.400 0.079 0.000 0.869 131 E CB 0.024 29.738 29.700 0.024 0.000 0.977 131 E HN 0.254 nan 8.360 nan 0.000 0.483 132 I N 1.460 122.088 120.570 0.097 0.000 2.286 132 I HA -0.087 4.112 4.170 0.050 0.000 0.245 132 I C -0.615 175.445 176.117 -0.095 0.000 1.104 132 I CA 0.453 61.769 61.300 0.027 0.000 1.397 132 I CB -0.782 37.276 38.000 0.097 0.000 1.072 132 I HN 0.122 nan 8.210 nan 0.000 0.417 133 P HA -0.193 nan 4.420 nan 0.000 0.215 133 P C 1.492 178.605 177.300 -0.312 0.000 1.157 133 P CA 1.856 64.612 63.100 -0.574 0.000 0.868 133 P CB -0.041 31.454 31.700 -0.341 0.000 0.788 134 A N -0.993 121.766 122.820 -0.102 0.000 1.933 134 A HA -0.175 4.175 4.320 0.050 0.000 0.218 134 A C 2.200 179.768 177.584 -0.026 0.000 1.175 134 A CA 1.462 53.481 52.037 -0.030 0.000 0.628 134 A CB -1.665 17.335 19.000 -0.001 0.000 0.814 134 A HN 0.158 nan 8.150 nan 0.000 0.444 135 L N -0.386 120.813 121.223 -0.040 0.000 2.156 135 L HA -0.106 4.264 4.340 0.050 0.000 0.208 135 L C 2.000 178.864 176.870 -0.011 0.000 1.095 135 L CA 2.161 56.986 54.840 -0.024 0.000 0.770 135 L CB -0.255 41.786 42.059 -0.031 0.000 0.914 135 L HN 0.490 nan 8.230 nan 0.000 0.439 136 D N -0.353 120.029 120.400 -0.029 0.000 2.117 136 D HA -0.244 4.426 4.640 0.050 0.000 0.198 136 D C 2.142 178.489 176.300 0.079 0.000 0.982 136 D CA 1.502 55.522 54.000 0.034 0.000 0.828 136 D CB 0.052 40.888 40.800 0.061 0.000 0.967 136 D HN 0.377 nan 8.370 nan 0.000 0.464 137 K N 0.413 120.866 120.400 0.088 0.000 2.288 137 K HA -0.014 4.336 4.320 0.050 0.000 0.201 137 K C 1.854 178.484 176.600 0.050 0.000 1.048 137 K CA 1.068 57.410 56.287 0.092 0.000 0.956 137 K CB -0.136 32.434 32.500 0.116 0.000 0.746 137 K HN 0.155 nan 8.250 nan 0.000 0.461 138 E N 0.514 120.734 120.200 0.033 0.000 2.107 138 E HA -0.031 4.349 4.350 0.050 0.000 0.191 138 E C 1.774 178.387 176.600 0.022 0.000 0.982 138 E CA 1.006 57.419 56.400 0.022 0.000 0.809 138 E CB -0.006 29.701 29.700 0.011 0.000 0.756 138 E HN 0.336 nan 8.360 nan 0.000 0.459 139 L N 0.543 121.782 121.223 0.027 0.000 2.209 139 L HA -0.065 4.305 4.340 0.050 0.000 0.207 139 L C 2.307 179.195 176.870 0.030 0.000 1.094 139 L CA 0.473 55.328 54.840 0.027 0.000 0.790 139 L CB -0.050 42.027 42.059 0.031 0.000 0.932 139 L HN -0.076 nan 8.230 nan 0.000 0.447 140 K N 0.485 120.909 120.400 0.040 0.000 2.152 140 K HA -0.121 4.229 4.320 0.050 0.000 0.206 140 K C 2.064 178.679 176.600 0.025 0.000 1.048 140 K CA 1.355 57.664 56.287 0.037 0.000 0.933 140 K CB -0.312 32.218 32.500 0.049 0.000 0.721 140 K HN 0.270 nan 8.250 nan 0.000 0.447 141 A N 1.217 124.051 122.820 0.023 0.000 2.125 141 A HA -0.148 4.202 4.320 0.050 0.000 0.219 141 A C 1.609 179.200 177.584 0.012 0.000 1.156 141 A CA 1.403 53.450 52.037 0.016 0.000 0.671 141 A CB -0.130 18.879 19.000 0.016 0.000 0.794 141 A HN 0.241 nan 8.150 nan 0.000 0.459 142 K N -1.634 118.774 120.400 0.012 0.000 2.414 142 K HA 0.311 4.661 4.320 0.050 0.000 0.204 142 K C 0.744 177.348 176.600 0.007 0.000 1.026 142 K CA 0.359 56.650 56.287 0.008 0.000 1.108 142 K CB 0.320 32.824 32.500 0.007 0.000 0.855 142 K HN 0.528 nan 8.250 nan 0.000 0.517 143 G N 2.300 111.107 108.800 0.011 0.000 2.221 143 G HA2 -0.248 3.741 3.960 0.050 0.000 0.265 143 G HA3 -0.248 3.741 3.960 0.050 0.000 0.265 143 G C -0.348 174.559 174.900 0.012 0.000 1.041 143 G CA 0.332 45.438 45.100 0.010 0.000 0.807 143 G HN 0.089 nan 8.290 nan 0.000 0.502 144 K N -0.006 120.405 120.400 0.018 0.000 2.385 144 K HA 0.723 5.072 4.320 0.050 0.000 0.248 144 K C 0.211 176.833 176.600 0.037 0.000 0.955 144 K CA -0.163 56.138 56.287 0.023 0.000 0.816 144 K CB 2.028 34.539 32.500 0.018 0.000 1.250 144 K HN 0.551 nan 8.250 nan 0.000 0.434 145 S N -0.791 114.937 115.700 0.047 0.000 2.593 145 S HA 0.557 5.057 4.470 0.050 0.000 0.297 145 S C 0.881 175.525 174.600 0.073 0.000 1.112 145 S CA -0.391 57.848 58.200 0.064 0.000 1.043 145 S CB 1.827 65.068 63.200 0.068 0.000 1.054 145 S HN 0.606 nan 8.310 nan 0.000 0.516 146 A N 1.210 124.074 122.820 0.073 0.000 1.854 146 A HA 0.376 4.725 4.320 0.050 0.000 0.214 146 A C 0.579 178.215 177.584 0.086 0.000 1.192 146 A CA 0.975 53.050 52.037 0.063 0.000 0.611 146 A CB -0.608 18.411 19.000 0.032 0.000 0.832 146 A HN 0.972 nan 8.150 nan 0.000 0.442 147 L N -1.657 119.631 121.223 0.108 0.000 2.445 147 L HA 0.722 5.091 4.340 0.050 0.000 0.262 147 L C -1.247 175.725 176.870 0.171 0.000 0.974 147 L CA -0.168 54.760 54.840 0.147 0.000 0.822 147 L CB 1.940 44.091 42.059 0.153 0.000 1.339 147 L HN 0.303 nan 8.230 nan 0.000 0.409 148 M N 5.978 125.689 119.600 0.186 0.000 2.149 148 M HA 0.473 4.983 4.480 0.050 0.000 0.273 148 M C -1.656 174.749 176.300 0.175 0.000 0.972 148 M CA -0.350 55.026 55.300 0.126 0.000 0.984 148 M CB 1.627 34.272 32.600 0.074 0.000 1.699 148 M HN 0.575 nan 8.290 nan 0.000 0.462 149 F N 0.738 120.695 119.950 0.011 0.000 2.613 149 F HA 0.653 5.211 4.527 0.051 0.000 0.314 149 F C -0.364 175.392 175.800 -0.075 0.000 1.075 149 F CA -1.323 56.653 58.000 -0.040 0.000 0.945 149 F CB 0.801 39.835 39.000 0.056 0.000 1.310 149 F HN 0.420 nan 8.300 nan 0.000 0.467 150 N N 1.926 120.538 118.700 -0.146 0.000 2.374 150 N HA 0.039 4.809 4.740 0.050 0.000 0.269 150 N C 0.163 175.593 175.510 -0.132 0.000 1.310 150 N CA 0.292 53.187 53.050 -0.258 0.000 0.877 150 N CB 0.424 38.532 38.487 -0.631 0.000 1.096 150 N HN 0.820 nan 8.380 nan 0.000 0.484 151 L N 2.187 123.315 121.223 -0.159 0.000 2.616 151 L HA 0.103 4.473 4.340 0.050 0.000 0.229 151 L C 1.597 178.495 176.870 0.047 0.000 1.110 151 L CA -0.003 54.777 54.840 -0.100 0.000 0.884 151 L CB 0.011 41.952 42.059 -0.198 0.000 1.115 151 L HN 0.460 nan 8.230 nan 0.000 0.481 152 Q N 0.482 120.320 119.800 0.062 0.000 2.245 152 Q HA -0.030 4.340 4.340 0.050 0.000 0.201 152 Q C 0.583 176.683 176.000 0.167 0.000 0.955 152 Q CA 0.713 56.571 55.803 0.091 0.000 0.870 152 Q CB 0.081 28.858 28.738 0.066 0.000 0.945 152 Q HN 0.313 nan 8.270 nan 0.000 0.461 153 E N 0.870 121.239 120.200 0.281 0.000 2.151 153 E HA 0.192 4.572 4.350 0.050 0.000 0.275 153 E C -2.088 174.804 176.600 0.486 0.000 0.936 153 E CA -2.382 54.242 56.400 0.374 0.000 0.777 153 E CB 1.669 31.653 29.700 0.474 0.000 1.108 153 E HN -0.221 nan 8.360 nan 0.000 0.401 154 P HA -0.180 nan 4.420 nan 0.000 0.217 154 P C 0.694 178.398 177.300 0.673 0.000 1.148 154 P CA 0.982 64.397 63.100 0.525 0.000 0.828 154 P CB -0.104 31.929 31.700 0.554 0.000 0.783 155 Y N -0.499 120.087 120.300 0.476 0.000 2.139 155 Y HA -0.261 4.318 4.550 0.048 0.000 0.282 155 Y C 1.916 177.989 175.900 0.288 0.000 1.179 155 Y CA 1.717 60.044 58.100 0.378 0.000 1.161 155 Y CB -1.026 37.393 38.460 -0.067 0.000 0.970 155 Y HN -0.125 nan 8.280 nan 0.000 0.511 156 F N -0.961 119.260 119.950 0.451 0.000 2.335 156 F HA -0.082 4.476 4.527 0.051 0.000 0.296 156 F C 2.540 178.563 175.800 0.371 0.000 1.091 156 F CA 1.488 59.718 58.000 0.384 0.000 1.399 156 F CB -0.712 38.620 39.000 0.554 0.000 1.067 156 F HN 0.078 nan 8.300 nan 0.000 0.520 157 T N -3.242 111.672 114.554 0.600 0.000 3.067 157 T HA -0.148 4.231 4.350 0.050 0.000 0.257 157 T C 1.846 176.706 174.700 0.266 0.000 1.105 157 T CA 0.029 62.406 62.100 0.462 0.000 1.104 157 T CB -0.681 68.415 68.868 0.380 0.000 0.925 157 T HN 0.499 nan 8.240 nan 0.000 0.498 158 W N 2.758 124.117 121.300 0.098 0.000 2.335 158 W HA -0.058 4.630 4.660 0.047 0.000 0.311 158 W C -1.612 174.806 176.519 -0.168 0.000 1.213 158 W CA 0.994 58.321 57.345 -0.030 0.000 1.274 158 W CB -1.108 28.329 29.460 -0.038 0.000 1.148 158 W HN 0.259 nan 8.180 nan 0.000 0.498 159 P HA -0.268 nan 4.420 nan 0.000 0.218 159 P C 2.018 179.104 177.300 -0.357 0.000 1.154 159 P CA 2.071 65.024 63.100 -0.245 0.000 0.872 159 P CB -0.552 31.087 31.700 -0.101 0.000 0.790 160 L N -1.486 119.487 121.223 -0.417 0.000 2.049 160 L HA -0.077 4.293 4.340 0.050 0.000 0.203 160 L C 2.291 178.767 176.870 -0.657 0.000 1.074 160 L CA 1.439 55.868 54.840 -0.684 0.000 0.749 160 L CB -0.566 40.952 42.059 -0.902 0.000 0.907 160 L HN -0.115 nan 8.230 nan 0.000 0.439 161 I N 0.271 120.493 120.570 -0.579 0.000 2.264 161 I HA -0.264 3.936 4.170 0.050 0.000 0.248 161 I C 2.569 178.247 176.117 -0.732 0.000 1.111 161 I CA 1.208 62.164 61.300 -0.573 0.000 1.382 161 I CB -0.377 37.370 38.000 -0.422 0.000 1.060 161 I HN 0.282 nan 8.210 nan 0.000 0.418 162 A N 0.399 122.590 122.820 -1.049 0.000 2.119 162 A HA 0.133 4.483 4.320 0.050 0.000 0.216 162 A C 2.502 179.831 177.584 -0.425 0.000 1.152 162 A CA 1.048 52.533 52.037 -0.919 0.000 0.708 162 A CB -0.495 17.754 19.000 -1.250 0.000 0.805 162 A HN 0.382 nan 8.150 nan 0.000 0.460 163 A N 0.362 122.969 122.820 -0.355 0.000 1.892 163 A HA -0.254 4.096 4.320 0.050 0.000 0.218 163 A C 1.753 179.305 177.584 -0.052 0.000 1.188 163 A CA 2.157 54.100 52.037 -0.156 0.000 0.631 163 A CB -0.562 18.378 19.000 -0.100 0.000 0.822 163 A HN 0.452 nan 8.150 nan 0.000 0.447 164 D N -2.714 117.681 120.400 -0.008 0.000 2.328 164 D HA 0.331 5.001 4.640 0.050 0.000 0.226 164 D C 0.890 177.184 176.300 -0.011 0.000 1.066 164 D CA 1.096 55.104 54.000 0.013 0.000 0.861 164 D CB 0.071 40.918 40.800 0.078 0.000 0.912 164 D HN 0.507 nan 8.370 nan 0.000 0.521 165 G N -1.342 107.442 108.800 -0.027 0.000 2.834 165 G HA2 -0.018 3.972 3.960 0.050 0.000 0.217 165 G HA3 -0.018 3.972 3.960 0.050 0.000 0.217 165 G C 0.640 175.582 174.900 0.070 0.000 0.974 165 G CA -0.268 44.858 45.100 0.043 0.000 0.826 165 G HN 0.455 nan 8.290 nan 0.000 0.584 166 G N 0.041 108.790 108.800 -0.085 0.000 2.569 166 G HA2 0.704 4.694 3.960 0.050 0.000 0.249 166 G HA3 0.704 4.694 3.960 0.050 0.000 0.249 166 G C -0.362 174.602 174.900 0.105 0.000 1.216 166 G CA 0.247 45.250 45.100 -0.161 0.000 0.845 166 G HN 1.450 nan 8.290 nan 0.000 0.568 167 Y N -2.991 117.489 120.300 0.300 0.000 2.641 167 Y HA 0.647 5.228 4.550 0.052 0.000 0.333 167 Y C 0.649 176.760 175.900 0.351 0.000 1.174 167 Y CA -0.776 57.585 58.100 0.434 0.000 1.057 167 Y CB 0.605 39.204 38.460 0.233 0.000 1.322 167 Y HN 0.720 nan 8.280 nan 0.000 0.457 168 A N 1.430 124.374 122.820 0.207 0.000 1.826 168 A HA 0.327 4.677 4.320 0.050 0.000 0.214 168 A C -0.278 176.931 177.584 -0.625 0.000 1.212 168 A CA 1.396 53.047 52.037 -0.644 0.000 0.605 168 A CB -0.419 17.832 19.000 -1.249 0.000 0.861 168 A HN 0.578 nan 8.150 nan 0.000 0.447 169 F N -1.713 118.363 119.950 0.211 0.000 2.578 169 F HA 0.520 5.075 4.527 0.048 0.000 0.311 169 F C -0.147 175.901 175.800 0.413 0.000 1.094 169 F CA -1.223 56.968 58.000 0.317 0.000 0.923 169 F CB 1.671 40.754 39.000 0.139 0.000 1.230 169 F HN -0.022 nan 8.300 nan 0.000 0.450 170 K N 2.217 122.887 120.400 0.450 0.000 2.416 170 K HA 0.148 4.497 4.320 0.050 0.000 0.283 170 K C -1.763 174.969 176.600 0.220 0.000 1.037 170 K CA 0.184 56.540 56.287 0.115 0.000 0.995 170 K CB -0.022 32.460 32.500 -0.031 0.000 0.938 170 K HN 0.611 nan 8.250 nan 0.000 0.475 171 Y N 2.702 122.981 120.300 -0.034 0.000 2.341 171 Y HA 0.319 4.895 4.550 0.043 0.000 0.338 171 Y C -0.154 175.648 175.900 -0.163 0.000 0.965 171 Y CA -0.234 57.729 58.100 -0.229 0.000 1.108 171 Y CB 1.682 39.908 38.460 -0.391 0.000 1.180 171 Y HN 0.888 nan 8.280 nan 0.000 0.458 172 E N 3.498 123.371 120.200 -0.545 0.000 2.933 172 E HA 0.118 4.498 4.350 0.050 0.000 0.175 172 E C -0.794 175.565 176.600 -0.402 0.000 0.932 172 E CA 0.157 56.342 56.400 -0.357 0.000 1.340 172 E CB 0.225 29.820 29.700 -0.175 0.000 1.025 172 E HN 0.757 nan 8.360 nan 0.000 0.461 173 N N -1.412 116.891 118.700 -0.661 0.000 2.695 173 N HA 0.021 4.791 4.740 0.050 0.000 0.195 173 N C 0.766 176.022 175.510 -0.424 0.000 1.317 173 N CA 0.443 53.242 53.050 -0.418 0.000 1.879 173 N CB -0.069 38.262 38.487 -0.260 0.000 1.174 173 N HN 0.214 nan 8.380 nan 0.000 0.682 174 G N 0.734 109.115 108.800 -0.699 0.000 2.179 174 G HA2 -0.322 3.668 3.960 0.050 0.000 0.260 174 G HA3 -0.322 3.668 3.960 0.050 0.000 0.260 174 G C -0.184 174.570 174.900 -0.243 0.000 0.977 174 G CA 0.892 45.835 45.100 -0.261 0.000 0.641 174 G HN 0.745 nan 8.290 nan 0.000 0.533 175 K N -0.199 119.897 120.400 -0.507 0.000 2.443 175 K HA 0.683 5.033 4.320 0.050 0.000 0.252 175 K C -0.952 175.468 176.600 -0.301 0.000 0.933 175 K CA -1.116 55.004 56.287 -0.279 0.000 0.792 175 K CB 0.828 33.207 32.500 -0.202 0.000 1.185 175 K HN 0.072 nan 8.250 nan 0.000 0.425 176 Y N 1.936 122.233 120.300 -0.005 0.000 2.327 176 Y HA 0.195 4.776 4.550 0.052 0.000 0.336 176 Y C 0.043 175.936 175.900 -0.012 0.000 1.035 176 Y CA -0.318 57.818 58.100 0.059 0.000 1.165 176 Y CB 1.231 39.725 38.460 0.056 0.000 1.181 176 Y HN 0.612 nan 8.280 nan 0.000 0.494 177 D N 4.382 124.889 120.400 0.179 0.000 2.344 177 D HA 0.042 4.712 4.640 0.050 0.000 0.253 177 D C 0.846 177.268 176.300 0.203 0.000 1.255 177 D CA -0.057 54.025 54.000 0.135 0.000 0.894 177 D CB 0.445 41.313 40.800 0.113 0.000 1.067 177 D HN 0.624 nan 8.370 nan 0.000 0.492 178 I N 1.495 122.124 120.570 0.098 0.000 3.564 178 I HA 0.047 4.246 4.170 0.050 0.000 0.294 178 I C 1.407 177.658 176.117 0.224 0.000 1.289 178 I CA 0.335 61.672 61.300 0.062 0.000 1.325 178 I CB -0.025 37.892 38.000 -0.138 0.000 1.039 178 I HN 0.216 nan 8.210 nan 0.000 0.474 179 K N -0.097 120.422 120.400 0.197 0.000 2.358 179 K HA 0.149 4.499 4.320 0.050 0.000 0.200 179 K C -0.134 176.591 176.600 0.208 0.000 1.030 179 K CA -0.141 56.256 56.287 0.182 0.000 1.097 179 K CB 0.159 32.729 32.500 0.116 0.000 0.862 179 K HN 0.105 nan 8.250 nan 0.000 0.534 180 D N 2.211 122.775 120.400 0.274 0.000 2.505 180 D HA 0.159 4.829 4.640 0.050 0.000 0.242 180 D C -1.149 175.400 176.300 0.415 0.000 1.136 180 D CA -0.412 53.772 54.000 0.306 0.000 0.954 180 D CB 0.959 41.922 40.800 0.272 0.000 1.002 180 D HN -0.067 nan 8.370 nan 0.000 0.512 181 V N 1.672 121.737 119.914 0.251 0.000 2.427 181 V HA 0.623 4.772 4.120 0.050 0.000 0.286 181 V C 1.283 177.294 176.094 -0.138 0.000 1.034 181 V CA -0.779 61.554 62.300 0.055 0.000 0.893 181 V CB 1.873 33.695 31.823 -0.001 0.000 0.982 181 V HN 0.521 nan 8.190 nan 0.000 0.452 182 G N 2.284 110.750 108.800 -0.556 0.000 4.433 182 G HA2 0.333 4.323 3.960 0.050 0.000 0.304 182 G HA3 0.333 4.323 3.960 0.050 0.000 0.304 182 G C 0.666 175.339 174.900 -0.377 0.000 1.254 182 G CA 0.404 44.939 45.100 -0.942 0.000 0.999 182 G HN 0.821 nan 8.290 nan 0.000 0.576 183 V N -3.337 116.506 119.914 -0.119 0.000 3.608 183 V HA 0.241 4.391 4.120 0.050 0.000 0.269 183 V C 0.966 177.043 176.094 -0.028 0.000 1.245 183 V CA 1.217 63.532 62.300 0.026 0.000 1.138 183 V CB 0.652 32.506 31.823 0.052 0.000 0.841 183 V HN 0.155 nan 8.190 nan 0.000 0.451 184 D N 1.022 121.385 120.400 -0.061 0.000 2.513 184 D HA 0.161 4.830 4.640 0.050 0.000 0.222 184 D C 0.545 176.823 176.300 -0.037 0.000 1.210 184 D CA -0.115 53.862 54.000 -0.038 0.000 0.825 184 D CB 0.019 40.806 40.800 -0.021 0.000 1.037 184 D HN 0.782 nan 8.370 nan 0.000 0.506 185 N N -0.522 118.141 118.700 -0.061 0.000 2.364 185 N HA 0.301 5.071 4.740 0.050 0.000 0.264 185 N C 1.205 176.701 175.510 -0.023 0.000 1.263 185 N CA 0.017 53.047 53.050 -0.034 0.000 0.959 185 N CB 0.368 38.836 38.487 -0.032 0.000 1.204 185 N HN -0.158 nan 8.380 nan 0.000 0.550 186 A N -0.751 122.065 122.820 -0.005 0.000 1.969 186 A HA 0.072 4.421 4.320 0.050 0.000 0.218 186 A C 2.012 179.596 177.584 0.000 0.000 1.169 186 A CA 1.578 53.616 52.037 0.001 0.000 0.635 186 A CB -1.607 17.397 19.000 0.008 0.000 0.810 186 A HN 0.790 nan 8.150 nan 0.000 0.445 187 G N -0.287 108.509 108.800 -0.008 0.000 2.433 187 G HA2 -0.008 3.982 3.960 0.050 0.000 0.216 187 G HA3 -0.008 3.982 3.960 0.050 0.000 0.216 187 G C 1.772 176.642 174.900 -0.050 0.000 1.186 187 G CA 1.431 46.524 45.100 -0.013 0.000 0.779 187 G HN 0.770 nan 8.290 nan 0.000 0.543 188 A N 0.538 123.298 122.820 -0.099 0.000 1.933 188 A HA -0.003 4.347 4.320 0.050 0.000 0.218 188 A C 2.252 179.781 177.584 -0.092 0.000 1.175 188 A CA 2.304 54.252 52.037 -0.148 0.000 0.628 188 A CB -0.377 18.544 19.000 -0.133 0.000 0.814 188 A HN 0.340 nan 8.150 nan 0.000 0.444 189 K N -0.056 120.318 120.400 -0.044 0.000 2.057 189 K HA -0.014 4.336 4.320 0.050 0.000 0.207 189 K C 2.088 178.694 176.600 0.010 0.000 1.049 189 K CA 1.462 57.740 56.287 -0.016 0.000 0.931 189 K CB -0.477 32.022 32.500 -0.002 0.000 0.714 189 K HN 0.378 nan 8.250 nan 0.000 0.440 190 A N -0.101 122.746 122.820 0.046 0.000 1.933 190 A HA -0.063 4.287 4.320 0.050 0.000 0.218 190 A C 2.345 180.010 177.584 0.134 0.000 1.175 190 A CA 1.986 54.113 52.037 0.150 0.000 0.628 190 A CB -1.228 17.896 19.000 0.207 0.000 0.814 190 A HN 0.464 nan 8.150 nan 0.000 0.444 191 G N -0.356 108.404 108.800 -0.067 0.000 2.414 191 G HA2 -0.092 3.898 3.960 0.050 0.000 0.215 191 G HA3 -0.092 3.898 3.960 0.050 0.000 0.215 191 G C 1.466 176.191 174.900 -0.292 0.000 1.188 191 G CA 1.085 45.930 45.100 -0.426 0.000 0.783 191 G HN 0.459 nan 8.290 nan 0.000 0.537 192 L N 1.052 122.179 121.223 -0.159 0.000 2.141 192 L HA 0.035 4.404 4.340 0.050 0.000 0.209 192 L C 2.905 179.748 176.870 -0.045 0.000 1.094 192 L CA 2.216 57.000 54.840 -0.093 0.000 0.763 192 L CB -0.822 41.203 42.059 -0.056 0.000 0.908 192 L HN 0.186 nan 8.230 nan 0.000 0.437 193 T N -0.675 113.874 114.554 -0.008 0.000 2.652 193 T HA -0.252 4.127 4.350 0.050 0.000 0.267 193 T C 1.638 176.369 174.700 0.051 0.000 1.039 193 T CA 2.008 64.128 62.100 0.032 0.000 1.153 193 T CB -0.595 68.316 68.868 0.072 0.000 0.863 193 T HN 0.369 nan 8.240 nan 0.000 0.428 194 F N 1.432 121.332 119.950 -0.083 0.000 2.091 194 F HA -0.115 4.442 4.527 0.051 0.000 0.299 194 F C 2.038 177.781 175.800 -0.095 0.000 1.103 194 F CA 0.993 58.944 58.000 -0.082 0.000 1.228 194 F CB -0.479 38.379 39.000 -0.237 0.000 0.984 194 F HN 0.046 nan 8.300 nan 0.000 0.477 195 L N -0.216 120.995 121.223 -0.020 0.000 2.046 195 L HA -0.153 4.216 4.340 0.050 0.000 0.208 195 L C 2.163 178.995 176.870 -0.064 0.000 1.077 195 L CA 1.633 56.445 54.840 -0.046 0.000 0.747 195 L CB -0.913 41.117 42.059 -0.047 0.000 0.896 195 L HN 0.043 nan 8.230 nan 0.000 0.432 196 V N -0.198 119.683 119.914 -0.056 0.000 2.515 196 V HA -0.240 3.910 4.120 0.050 0.000 0.250 196 V C 2.189 178.243 176.094 -0.066 0.000 1.058 196 V CA 1.739 64.009 62.300 -0.049 0.000 1.064 196 V CB -0.841 30.962 31.823 -0.033 0.000 0.675 196 V HN 0.448 nan 8.190 nan 0.000 0.461 197 D N 0.201 120.541 120.400 -0.099 0.000 2.144 197 D HA -0.099 4.571 4.640 0.050 0.000 0.200 197 D C 2.134 178.365 176.300 -0.115 0.000 0.978 197 D CA 1.095 55.024 54.000 -0.118 0.000 0.833 197 D CB -0.149 40.551 40.800 -0.166 0.000 0.961 197 D HN 0.348 nan 8.370 nan 0.000 0.470 198 L N 0.298 121.430 121.223 -0.152 0.000 2.093 198 L HA -0.099 4.271 4.340 0.050 0.000 0.208 198 L C 2.439 179.314 176.870 0.008 0.000 1.085 198 L CA 0.700 55.519 54.840 -0.034 0.000 0.755 198 L CB -0.264 41.779 42.059 -0.027 0.000 0.904 198 L HN 0.018 nan 8.230 nan 0.000 0.435 199 I N 0.335 120.886 120.570 -0.032 0.000 2.286 199 I HA -0.259 3.940 4.170 0.050 0.000 0.245 199 I C 2.543 178.628 176.117 -0.053 0.000 1.104 199 I CA 1.352 62.628 61.300 -0.039 0.000 1.397 199 I CB -0.247 37.727 38.000 -0.044 0.000 1.072 199 I HN 0.293 nan 8.210 nan 0.000 0.417 200 K N 0.763 121.129 120.400 -0.056 0.000 2.366 200 K HA -0.025 4.325 4.320 0.050 0.000 0.198 200 K C 0.999 177.547 176.600 -0.085 0.000 1.044 200 K CA 1.294 57.545 56.287 -0.061 0.000 0.973 200 K CB -0.397 32.074 32.500 -0.047 0.000 0.767 200 K HN 0.309 nan 8.250 nan 0.000 0.475 201 N N 0.933 119.566 118.700 -0.111 0.000 2.314 201 N HA 0.090 4.860 4.740 0.050 0.000 0.200 201 N C -0.615 174.658 175.510 -0.395 0.000 1.135 201 N CA -0.233 52.689 53.050 -0.213 0.000 0.835 201 N CB 0.387 38.775 38.487 -0.164 0.000 0.989 201 N HN 0.078 nan 8.380 nan 0.000 0.478 202 K N -0.787 119.477 120.400 -0.228 0.000 3.349 202 K HA -0.258 4.092 4.320 0.050 0.000 0.310 202 K C -0.204 176.292 176.600 -0.173 0.000 1.267 202 K CA 0.955 57.132 56.287 -0.182 0.000 0.920 202 K CB -2.066 30.340 32.500 -0.156 0.000 1.240 202 K HN 0.643 nan 8.250 nan 0.000 0.453 203 H N -1.007 118.053 119.070 -0.017 0.000 2.559 203 H HA 0.217 4.803 4.556 0.050 0.000 0.273 203 H C 0.898 176.229 175.328 0.005 0.000 1.000 203 H CA 0.950 56.998 56.048 0.000 0.000 1.195 203 H CB 0.190 29.955 29.762 0.005 0.000 1.368 203 H HN 0.171 nan 8.280 nan 0.000 0.592 204 M N 0.022 119.663 119.600 0.069 0.000 2.471 204 M HA 0.234 4.744 4.480 0.050 0.000 0.284 204 M C -1.667 174.620 176.300 -0.022 0.000 1.203 204 M CA -0.699 54.615 55.300 0.023 0.000 0.915 204 M CB 2.082 34.693 32.600 0.018 0.000 1.734 204 M HN -0.088 nan 8.290 nan 0.000 0.485 205 N N 1.183 119.861 118.700 -0.037 0.000 2.421 205 N HA 0.541 5.310 4.740 0.050 0.000 0.285 205 N C 0.328 175.803 175.510 -0.059 0.000 1.027 205 N CA -0.027 52.998 53.050 -0.043 0.000 0.918 205 N CB 1.843 40.310 38.487 -0.033 0.000 1.152 205 N HN 0.722 nan 8.380 nan 0.000 0.485 206 A N 1.416 124.206 122.820 -0.050 0.000 2.125 206 A HA -0.146 4.204 4.320 0.050 0.000 0.219 206 A C 1.089 178.645 177.584 -0.045 0.000 1.156 206 A CA 1.307 53.314 52.037 -0.050 0.000 0.671 206 A CB -0.275 18.703 19.000 -0.037 0.000 0.794 206 A HN 0.800 nan 8.150 nan 0.000 0.459 207 D N -1.349 119.027 120.400 -0.040 0.000 2.368 207 D HA 0.011 4.681 4.640 0.050 0.000 0.218 207 D C -0.337 175.941 176.300 -0.036 0.000 1.112 207 D CA 0.126 54.108 54.000 -0.029 0.000 0.834 207 D CB -0.705 40.084 40.800 -0.018 0.000 0.953 207 D HN 0.097 nan 8.370 nan 0.000 0.505 208 T N 2.730 117.248 114.554 -0.061 0.000 2.761 208 T HA 0.181 4.561 4.350 0.050 0.000 0.287 208 T C 0.065 174.719 174.700 -0.077 0.000 0.931 208 T CA -0.091 61.964 62.100 -0.075 0.000 1.164 208 T CB 0.742 69.540 68.868 -0.117 0.000 0.876 208 T HN 0.361 nan 8.240 nan 0.000 0.534 209 D N 1.734 122.110 120.400 -0.041 0.000 2.595 209 D HA 0.134 4.804 4.640 0.050 0.000 0.268 209 D C 1.146 177.434 176.300 -0.019 0.000 1.181 209 D CA -0.978 53.014 54.000 -0.014 0.000 1.085 209 D CB 0.126 40.944 40.800 0.031 0.000 1.186 209 D HN 0.315 nan 8.370 nan 0.000 0.621 210 Y N 0.221 120.460 120.300 -0.101 0.000 2.145 210 Y HA -0.183 4.396 4.550 0.049 0.000 0.286 210 Y C 2.434 178.321 175.900 -0.022 0.000 1.145 210 Y CA 2.473 60.513 58.100 -0.100 0.000 1.148 210 Y CB -0.214 38.223 38.460 -0.038 0.000 0.981 210 Y HN 0.312 nan 8.280 nan 0.000 0.507 211 S N 0.293 116.086 115.700 0.156 0.000 2.368 211 S HA -0.162 4.337 4.470 0.050 0.000 0.224 211 S C 2.008 176.617 174.600 0.014 0.000 1.029 211 S CA 1.645 59.905 58.200 0.101 0.000 0.988 211 S CB -0.466 62.803 63.200 0.114 0.000 0.838 211 S HN 0.456 nan 8.310 nan 0.000 0.462 212 I N 1.875 122.446 120.570 0.002 0.000 2.252 212 I HA -0.147 4.052 4.170 0.050 0.000 0.245 212 I C 2.703 178.804 176.117 -0.027 0.000 1.102 212 I CA 1.081 62.376 61.300 -0.009 0.000 1.385 212 I CB -0.463 37.531 38.000 -0.009 0.000 1.064 212 I HN 0.266 nan 8.210 nan 0.000 0.414 213 A N -0.075 122.704 122.820 -0.068 0.000 1.969 213 A HA -0.221 4.128 4.320 0.050 0.000 0.218 213 A C 2.328 179.869 177.584 -0.072 0.000 1.169 213 A CA 1.621 53.615 52.037 -0.073 0.000 0.635 213 A CB -0.485 18.441 19.000 -0.123 0.000 0.810 213 A HN 0.481 nan 8.150 nan 0.000 0.445 214 E N -0.346 119.769 120.200 -0.142 0.000 2.122 214 E HA 0.009 4.389 4.350 0.050 0.000 0.190 214 E C 2.179 178.786 176.600 0.012 0.000 0.977 214 E CA 0.682 57.019 56.400 -0.105 0.000 0.820 214 E CB -0.146 29.432 29.700 -0.204 0.000 0.770 214 E HN 0.525 nan 8.360 nan 0.000 0.462 215 A N 1.379 124.203 122.820 0.006 0.000 1.902 215 A HA -0.102 4.248 4.320 0.050 0.000 0.217 215 A C 2.369 179.967 177.584 0.024 0.000 1.181 215 A CA 1.752 53.800 52.037 0.019 0.000 0.623 215 A CB -0.680 18.329 19.000 0.015 0.000 0.818 215 A HN 0.371 nan 8.150 nan 0.000 0.443 216 A N -1.350 121.491 122.820 0.036 0.000 1.902 216 A HA -0.054 4.296 4.320 0.050 0.000 0.217 216 A C 2.064 179.688 177.584 0.066 0.000 1.181 216 A CA 1.635 53.698 52.037 0.043 0.000 0.623 216 A CB -0.691 18.340 19.000 0.051 0.000 0.818 216 A HN 0.659 nan 8.150 nan 0.000 0.443 217 F N 1.106 121.033 119.950 -0.039 0.000 2.206 217 F HA -0.079 4.478 4.527 0.050 0.000 0.298 217 F C 1.800 177.569 175.800 -0.052 0.000 1.090 217 F CA 1.814 59.790 58.000 -0.041 0.000 1.323 217 F CB -0.321 38.647 39.000 -0.053 0.000 1.028 217 F HN 0.300 nan 8.300 nan 0.000 0.492 218 N N -0.379 118.315 118.700 -0.011 0.000 2.467 218 N HA -0.042 4.727 4.740 0.050 0.000 0.184 218 N C 0.833 176.277 175.510 -0.110 0.000 1.106 218 N CA 0.228 53.225 53.050 -0.088 0.000 0.892 218 N CB 0.031 38.519 38.487 0.001 0.000 0.969 218 N HN 0.269 nan 8.380 nan 0.000 0.454 219 K N 0.069 120.413 120.400 -0.094 0.000 2.399 219 K HA 0.148 4.497 4.320 0.050 0.000 0.204 219 K C 0.644 177.182 176.600 -0.105 0.000 1.023 219 K CA -0.082 56.158 56.287 -0.078 0.000 1.127 219 K CB 0.953 33.430 32.500 -0.039 0.000 0.856 219 K HN 0.102 nan 8.250 nan 0.000 0.514 220 G N 2.153 110.844 108.800 -0.183 0.000 2.203 220 G HA2 -0.318 3.672 3.960 0.050 0.000 0.263 220 G HA3 -0.318 3.672 3.960 0.050 0.000 0.263 220 G C 0.498 175.334 174.900 -0.108 0.000 1.012 220 G CA 0.720 45.703 45.100 -0.195 0.000 0.749 220 G HN 0.491 nan 8.290 nan 0.000 0.512 221 E N -1.071 119.088 120.200 -0.068 0.000 2.170 221 E HA 0.083 4.463 4.350 0.050 0.000 0.191 221 E C 1.241 177.847 176.600 0.010 0.000 0.981 221 E CA 1.059 57.447 56.400 -0.020 0.000 0.830 221 E CB 0.280 29.977 29.700 -0.004 0.000 0.775 221 E HN 0.363 nan 8.360 nan 0.000 0.470 222 T N -1.404 113.171 114.554 0.034 0.000 2.887 222 T HA 0.484 4.863 4.350 0.050 0.000 0.288 222 T C 0.414 175.199 174.700 0.141 0.000 1.021 222 T CA -0.174 61.987 62.100 0.101 0.000 1.000 222 T CB 1.729 70.687 68.868 0.151 0.000 1.034 222 T HN 0.006 nan 8.240 nan 0.000 0.467 223 A N 3.983 126.895 122.820 0.154 0.000 1.930 223 A HA 0.399 4.748 4.320 0.050 0.000 0.215 223 A C 0.807 178.603 177.584 0.354 0.000 1.176 223 A CA 0.831 52.976 52.037 0.181 0.000 0.632 223 A CB -0.140 18.930 19.000 0.117 0.000 0.819 223 A HN 0.731 nan 8.150 nan 0.000 0.445 224 M N -2.036 117.750 119.600 0.309 0.000 2.593 224 M HA 0.505 5.015 4.480 0.050 0.000 0.290 224 M C -0.742 175.598 176.300 0.067 0.000 1.244 224 M CA -0.261 55.167 55.300 0.212 0.000 0.857 224 M CB 2.605 35.253 32.600 0.081 0.000 1.738 224 M HN 0.063 nan 8.290 nan 0.000 0.461 225 T N 1.201 115.634 114.554 -0.202 0.000 2.853 225 T HA 0.730 5.109 4.350 0.050 0.000 0.311 225 T C -1.903 172.692 174.700 -0.176 0.000 1.307 225 T CA -0.589 61.394 62.100 -0.196 0.000 1.019 225 T CB 1.285 69.911 68.868 -0.403 0.000 1.264 225 T HN 0.559 nan 8.240 nan 0.000 0.497 226 I N 4.089 124.628 120.570 -0.052 0.000 2.362 226 I HA 0.571 4.770 4.170 0.050 0.000 0.289 226 I C 0.073 176.275 176.117 0.142 0.000 0.994 226 I CA -0.748 60.531 61.300 -0.034 0.000 1.158 226 I CB 1.346 39.239 38.000 -0.180 0.000 1.315 226 I HN 0.455 nan 8.210 nan 0.000 0.451 227 N N 3.049 121.797 118.700 0.079 0.000 3.046 227 N HA 0.502 5.272 4.740 0.050 0.000 0.243 227 N C -0.836 174.548 175.510 -0.210 0.000 1.452 227 N CA -0.343 52.760 53.050 0.087 0.000 0.882 227 N CB 2.485 40.957 38.487 -0.025 0.000 1.425 227 N HN 0.668 nan 8.380 nan 0.000 0.517 228 G N 0.027 108.308 108.800 -0.866 0.000 2.642 228 G HA2 0.451 4.441 3.960 0.050 0.000 0.291 228 G HA3 0.451 4.441 3.960 0.050 0.000 0.291 228 G C -1.934 172.085 174.900 -1.469 0.000 1.345 228 G CA -0.981 43.362 45.100 -1.262 0.000 1.043 228 G HN 0.346 nan 8.290 nan 0.000 0.528 229 P HA -0.058 nan 4.420 nan 0.000 0.225 229 P C 1.141 177.779 177.300 -1.104 0.000 1.148 229 P CA 1.123 63.135 63.100 -1.813 0.000 0.779 229 P CB 0.015 31.090 31.700 -1.043 0.000 0.780 230 W N -1.028 120.009 121.300 -0.439 0.000 2.678 230 W HA 0.306 4.994 4.660 0.047 0.000 0.256 230 W C 1.597 178.067 176.519 -0.080 0.000 1.280 230 W CA 0.657 57.880 57.345 -0.204 0.000 1.345 230 W CB -1.430 27.964 29.460 -0.110 0.000 1.118 230 W HN -0.158 nan 8.180 nan 0.000 0.629 231 A N -0.299 122.251 122.820 -0.450 0.000 2.238 231 A HA 0.142 4.492 4.320 0.050 0.000 0.210 231 A C 1.430 179.051 177.584 0.062 0.000 1.179 231 A CA 0.292 52.270 52.037 -0.099 0.000 0.827 231 A CB -0.982 17.914 19.000 -0.174 0.000 0.856 231 A HN 0.350 nan 8.150 nan 0.000 0.488 232 W N 1.445 122.683 121.300 -0.103 0.000 2.358 232 W HA -0.160 4.528 4.660 0.047 0.000 0.303 232 W C 2.680 179.177 176.519 -0.037 0.000 1.208 232 W CA 1.198 58.500 57.345 -0.072 0.000 1.274 232 W CB -1.524 27.970 29.460 0.056 0.000 1.138 232 W HN 0.524 nan 8.180 nan 0.000 0.515 233 S N 0.366 116.206 115.700 0.234 0.000 2.383 233 S HA -0.233 4.266 4.470 0.050 0.000 0.229 233 S C 1.542 176.203 174.600 0.102 0.000 1.030 233 S CA 1.523 59.818 58.200 0.159 0.000 1.002 233 S CB -1.034 62.245 63.200 0.131 0.000 0.829 233 S HN 0.373 nan 8.310 nan 0.000 0.467 234 N N 1.504 120.255 118.700 0.086 0.000 2.331 234 N HA 0.093 4.863 4.740 0.050 0.000 0.180 234 N C 1.713 177.227 175.510 0.006 0.000 1.019 234 N CA 1.485 54.569 53.050 0.057 0.000 0.881 234 N CB -0.257 38.277 38.487 0.078 0.000 0.972 234 N HN 0.524 nan 8.380 nan 0.000 0.435 235 I N 0.953 121.485 120.570 -0.064 0.000 2.500 235 I HA -0.130 4.070 4.170 0.050 0.000 0.252 235 I C 1.565 177.606 176.117 -0.127 0.000 1.142 235 I CA 0.736 61.909 61.300 -0.212 0.000 1.451 235 I CB -0.183 37.427 38.000 -0.651 0.000 1.093 235 I HN -0.118 nan 8.210 nan 0.000 0.430 236 D N 1.074 121.475 120.400 0.003 0.000 2.117 236 D HA -0.142 4.528 4.640 0.050 0.000 0.197 236 D C 2.240 178.576 176.300 0.060 0.000 0.987 236 D CA 1.758 55.826 54.000 0.112 0.000 0.829 236 D CB -0.301 40.584 40.800 0.142 0.000 0.961 236 D HN 0.281 nan 8.370 nan 0.000 0.460 237 T N 0.318 114.896 114.554 0.040 0.000 2.821 237 T HA -0.121 4.258 4.350 0.050 0.000 0.267 237 T C 2.084 176.791 174.700 0.011 0.000 1.046 237 T CA 1.500 63.617 62.100 0.029 0.000 1.139 237 T CB -0.229 68.658 68.868 0.033 0.000 0.871 237 T HN 0.203 nan 8.240 nan 0.000 0.454 238 S N 0.792 116.488 115.700 -0.006 0.000 2.474 238 S HA -0.008 4.492 4.470 0.050 0.000 0.235 238 S C 0.916 175.498 174.600 -0.031 0.000 0.997 238 S CA 0.633 58.816 58.200 -0.027 0.000 0.949 238 S CB -0.373 62.794 63.200 -0.055 0.000 0.766 238 S HN 0.334 nan 8.310 nan 0.000 0.517 239 K N -0.017 120.378 120.400 -0.009 0.000 3.117 239 K HA -0.079 4.271 4.320 0.050 0.000 0.269 239 K C -0.959 175.628 176.600 -0.021 0.000 1.098 239 K CA 0.655 56.941 56.287 -0.001 0.000 0.785 239 K CB -2.393 30.103 32.500 -0.008 0.000 1.242 239 K HN 0.383 nan 8.250 nan 0.000 0.491 240 V N 1.451 121.348 119.914 -0.029 0.000 2.406 240 V HA 0.138 4.288 4.120 0.050 0.000 0.272 240 V C 0.695 176.824 176.094 0.058 0.000 1.043 240 V CA -0.777 61.482 62.300 -0.069 0.000 0.915 240 V CB 1.420 33.099 31.823 -0.239 0.000 0.988 240 V HN 0.312 nan 8.190 nan 0.000 0.466 241 N N 5.347 124.046 118.700 -0.001 0.000 2.498 241 N HA 0.067 4.837 4.740 0.050 0.000 0.277 241 N C -0.731 174.765 175.510 -0.023 0.000 1.208 241 N CA -0.015 53.027 53.050 -0.015 0.000 1.029 241 N CB -0.341 38.118 38.487 -0.046 0.000 1.403 241 N HN 0.629 nan 8.380 nan 0.000 0.500 242 Y N 0.227 120.423 120.300 -0.174 0.000 2.528 242 Y HA 0.873 5.452 4.550 0.049 0.000 0.335 242 Y C 0.326 175.975 175.900 -0.418 0.000 1.093 242 Y CA -1.555 56.410 58.100 -0.225 0.000 1.134 242 Y CB 0.867 39.312 38.460 -0.024 0.000 1.253 242 Y HN 0.197 nan 8.280 nan 0.000 0.478 243 G N 0.737 109.069 108.800 -0.780 0.000 2.563 243 G HA2 0.592 4.582 3.960 0.050 0.000 0.302 243 G HA3 0.592 4.582 3.960 0.050 0.000 0.302 243 G C -2.157 172.381 174.900 -0.603 0.000 1.301 243 G CA -1.112 43.408 45.100 -0.966 0.000 0.965 243 G HN 0.691 nan 8.290 nan 0.000 0.480 244 V N 0.494 120.211 119.914 -0.329 0.000 2.487 244 V HA 0.801 4.951 4.120 0.050 0.000 0.298 244 V C 0.174 176.281 176.094 0.022 0.000 1.028 244 V CA -0.465 61.762 62.300 -0.122 0.000 0.860 244 V CB 1.396 33.052 31.823 -0.279 0.000 0.991 244 V HN 0.925 nan 8.190 nan 0.000 0.427 245 T N 2.560 117.179 114.554 0.108 0.000 2.787 245 T HA 0.485 4.865 4.350 0.050 0.000 0.297 245 T C -0.871 173.840 174.700 0.017 0.000 1.221 245 T CA -0.337 61.806 62.100 0.072 0.000 1.006 245 T CB 2.007 70.932 68.868 0.095 0.000 1.328 245 T HN 0.546 nan 8.240 nan 0.000 0.509 246 V N 3.523 123.428 119.914 -0.015 0.000 2.788 246 V HA 0.265 4.415 4.120 0.050 0.000 0.307 246 V C 0.348 176.410 176.094 -0.054 0.000 1.069 246 V CA 0.206 62.487 62.300 -0.031 0.000 1.173 246 V CB -0.144 31.654 31.823 -0.040 0.000 0.925 246 V HN 0.734 nan 8.190 nan 0.000 0.492 247 L N 8.324 129.521 121.223 -0.043 0.000 2.483 247 L HA 0.251 4.621 4.340 0.050 0.000 0.275 247 L C -1.923 174.906 176.870 -0.069 0.000 1.220 247 L CA -1.213 53.593 54.840 -0.056 0.000 0.833 247 L CB 0.137 42.202 42.059 0.011 0.000 1.102 247 L HN 0.573 nan 8.230 nan 0.000 0.490 248 P HA 0.110 nan 4.420 nan 0.000 0.275 248 P C -0.686 176.690 177.300 0.127 0.000 1.228 248 P CA -0.539 62.439 63.100 -0.204 0.000 0.786 248 P CB 0.543 31.805 31.700 -0.728 0.000 0.927 249 T N -0.545 114.078 114.554 0.116 0.000 2.868 249 T HA 0.506 4.886 4.350 0.050 0.000 0.292 249 T C -0.651 174.242 174.700 0.321 0.000 1.028 249 T CA -0.301 61.901 62.100 0.171 0.000 1.059 249 T CB 0.180 69.075 68.868 0.044 0.000 0.991 249 T HN 0.239 nan 8.240 nan 0.000 0.531 250 F N 1.297 121.251 119.950 0.007 0.000 2.547 250 F HA 0.479 5.035 4.527 0.048 0.000 0.316 250 F C 0.472 176.181 175.800 -0.153 0.000 1.121 250 F CA -1.336 56.576 58.000 -0.147 0.000 0.911 250 F CB 1.505 40.292 39.000 -0.355 0.000 1.179 250 F HN 0.871 nan 8.300 nan 0.000 0.443 251 K N 4.317 124.192 120.400 -0.875 0.000 2.975 251 K HA -0.214 4.136 4.320 0.050 0.000 0.257 251 K C 0.917 177.334 176.600 -0.305 0.000 1.005 251 K CA 0.999 56.895 56.287 -0.652 0.000 0.738 251 K CB -1.637 30.367 32.500 -0.825 0.000 1.236 251 K HN 1.430 nan 8.250 nan 0.000 0.483 252 G N -0.815 107.868 108.800 -0.195 0.000 2.176 252 G HA2 -0.297 3.692 3.960 0.050 0.000 0.253 252 G HA3 -0.297 3.692 3.960 0.050 0.000 0.253 252 G C -0.215 174.641 174.900 -0.073 0.000 0.979 252 G CA 0.431 45.465 45.100 -0.109 0.000 0.641 252 G HN 0.280 nan 8.290 nan 0.000 0.530 253 Q N 0.533 120.291 119.800 -0.069 0.000 2.274 253 Q HA 0.511 4.880 4.340 0.050 0.000 0.260 253 Q C -2.619 173.383 176.000 0.004 0.000 0.974 253 Q CA -2.119 53.663 55.803 -0.035 0.000 0.876 253 Q CB 1.959 30.674 28.738 -0.038 0.000 1.297 253 Q HN 0.201 nan 8.270 nan 0.000 0.446 254 P HA 0.063 nan 4.420 nan 0.000 0.269 254 P C -0.311 176.992 177.300 0.004 0.000 1.215 254 P CA 0.027 63.130 63.100 0.005 0.000 0.780 254 P CB 0.611 32.298 31.700 -0.021 0.000 0.898 255 S N 1.148 116.866 115.700 0.029 0.000 2.585 255 S HA 0.150 4.650 4.470 0.050 0.000 0.273 255 S C 0.333 174.891 174.600 -0.071 0.000 1.339 255 S CA 0.030 58.222 58.200 -0.014 0.000 1.028 255 S CB -0.053 63.193 63.200 0.076 0.000 0.906 255 S HN 0.246 nan 8.310 nan 0.000 0.528 256 K N 3.234 123.545 120.400 -0.148 0.000 2.499 256 K HA 0.311 4.661 4.320 0.050 0.000 0.215 256 K C -2.514 173.990 176.600 -0.160 0.000 1.041 256 K CA -1.987 54.215 56.287 -0.142 0.000 1.031 256 K CB 0.889 33.293 32.500 -0.159 0.000 1.479 256 K HN 0.346 nan 8.250 nan 0.000 0.518 257 P HA 0.074 nan 4.420 nan 0.000 0.274 257 P C -0.543 176.744 177.300 -0.021 0.000 1.237 257 P CA -0.382 62.658 63.100 -0.100 0.000 0.793 257 P CB 0.616 32.282 31.700 -0.058 0.000 0.977 258 F N 0.108 120.120 119.950 0.102 0.000 2.484 258 F HA 0.111 4.666 4.527 0.047 0.000 0.360 258 F C 0.699 176.638 175.800 0.231 0.000 1.101 258 F CA 0.003 58.129 58.000 0.210 0.000 1.251 258 F CB 0.317 39.513 39.000 0.327 0.000 1.132 258 F HN -0.049 nan 8.300 nan 0.000 0.570 259 V N 3.277 123.467 119.914 0.459 0.000 2.350 259 V HA 0.562 4.712 4.120 0.050 0.000 0.276 259 V C 0.445 176.725 176.094 0.309 0.000 1.028 259 V CA -0.807 61.684 62.300 0.318 0.000 0.860 259 V CB 0.905 32.881 31.823 0.256 0.000 0.990 259 V HN 0.880 nan 8.190 nan 0.000 0.453 260 G N 3.540 112.509 108.800 0.281 0.000 2.343 260 G HA2 0.584 4.574 3.960 0.050 0.000 0.319 260 G HA3 0.584 4.574 3.960 0.050 0.000 0.319 260 G C -0.973 173.983 174.900 0.094 0.000 1.126 260 G CA -0.408 44.847 45.100 0.259 0.000 0.889 260 G HN 0.526 nan 8.290 nan 0.000 0.457 261 V N 3.644 123.580 119.914 0.036 0.000 2.409 261 V HA 0.252 4.401 4.120 0.050 0.000 0.291 261 V C 0.046 176.107 176.094 -0.056 0.000 1.020 261 V CA -0.812 61.423 62.300 -0.108 0.000 0.848 261 V CB 1.476 33.104 31.823 -0.325 0.000 0.990 261 V HN 0.736 nan 8.190 nan 0.000 0.430 262 L N 5.633 126.821 121.223 -0.058 0.000 2.477 262 L HA 0.347 4.716 4.340 0.050 0.000 0.272 262 L C 0.331 177.189 176.870 -0.019 0.000 1.157 262 L CA 1.370 56.185 54.840 -0.042 0.000 0.889 262 L CB 0.583 42.648 42.059 0.009 0.000 1.158 262 L HN 0.756 nan 8.230 nan 0.000 0.473 263 S N 3.394 119.047 115.700 -0.080 0.000 2.568 263 S HA 0.874 5.374 4.470 0.050 0.000 0.293 263 S C -0.755 173.832 174.600 -0.022 0.000 1.089 263 S CA -0.466 57.676 58.200 -0.095 0.000 0.945 263 S CB 1.880 64.900 63.200 -0.299 0.000 1.077 263 S HN 0.840 nan 8.310 nan 0.000 0.485 264 A N 1.428 124.266 122.820 0.030 0.000 2.273 264 A HA 0.791 5.140 4.320 0.050 0.000 0.315 264 A C 0.193 177.886 177.584 0.182 0.000 1.256 264 A CA -0.585 51.325 52.037 -0.212 0.000 0.851 264 A CB 0.444 19.192 19.000 -0.420 0.000 1.172 264 A HN 0.903 nan 8.150 nan 0.000 0.508 265 G N 1.110 110.020 108.800 0.183 0.000 2.432 265 G HA2 0.607 4.596 3.960 0.050 0.000 0.331 265 G HA3 0.607 4.596 3.960 0.050 0.000 0.331 265 G C -0.725 174.156 174.900 -0.030 0.000 1.170 265 G CA -0.655 44.508 45.100 0.106 0.000 0.943 265 G HN 0.670 nan 8.290 nan 0.000 0.483 266 I N 1.504 122.079 120.570 0.009 0.000 2.354 266 I HA 0.166 4.366 4.170 0.050 0.000 0.292 266 I C 0.044 176.153 176.117 -0.014 0.000 0.989 266 I CA -0.976 60.326 61.300 0.003 0.000 1.188 266 I CB 1.647 39.680 38.000 0.054 0.000 1.342 266 I HN 0.311 nan 8.210 nan 0.000 0.457 267 N N 4.312 123.006 118.700 -0.010 0.000 2.447 267 N HA 0.026 4.796 4.740 0.050 0.000 0.263 267 N C 0.853 176.340 175.510 -0.039 0.000 1.226 267 N CA 0.215 53.269 53.050 0.006 0.000 0.906 267 N CB 1.508 39.978 38.487 -0.028 0.000 1.060 267 N HN 0.808 nan 8.380 nan 0.000 0.468 268 A N 3.375 126.163 122.820 -0.054 0.000 2.225 268 A HA -0.001 4.349 4.320 0.050 0.000 0.215 268 A C 1.596 179.138 177.584 -0.071 0.000 1.164 268 A CA 1.530 53.533 52.037 -0.056 0.000 0.710 268 A CB -0.169 18.795 19.000 -0.060 0.000 0.780 268 A HN 0.713 nan 8.150 nan 0.000 0.473 269 A N -1.289 121.472 122.820 -0.097 0.000 2.348 269 A HA 0.622 4.972 4.320 0.050 0.000 0.224 269 A C 1.264 178.796 177.584 -0.086 0.000 1.227 269 A CA 0.742 52.718 52.037 -0.102 0.000 0.885 269 A CB -0.659 18.255 19.000 -0.144 0.000 0.933 269 A HN 0.705 nan 8.150 nan 0.000 0.506 270 S N 1.557 117.213 115.700 -0.073 0.000 2.528 270 S HA 0.471 4.970 4.470 0.050 0.000 0.277 270 S C -0.897 173.678 174.600 -0.042 0.000 1.297 270 S CA -1.307 56.855 58.200 -0.062 0.000 1.052 270 S CB 0.176 63.343 63.200 -0.056 0.000 0.917 270 S HN 0.157 nan 8.310 nan 0.000 0.492 271 P HA 0.042 nan 4.420 nan 0.000 0.245 271 P C -0.259 177.034 177.300 -0.013 0.000 1.206 271 P CA 0.306 63.391 63.100 -0.024 0.000 0.781 271 P CB 0.169 31.854 31.700 -0.025 0.000 0.994 272 N N 0.487 119.177 118.700 -0.017 0.000 2.376 272 N HA 0.101 4.870 4.740 0.050 0.000 0.249 272 N C 1.040 176.551 175.510 0.002 0.000 1.140 272 N CA -0.118 52.929 53.050 -0.005 0.000 0.870 272 N CB 0.267 38.743 38.487 -0.018 0.000 1.124 272 N HN 0.237 nan 8.380 nan 0.000 0.505 273 K N 0.685 121.089 120.400 0.007 0.000 2.103 273 K HA -0.106 4.244 4.320 0.050 0.000 0.207 273 K C 1.391 178.017 176.600 0.042 0.000 1.048 273 K CA 0.934 57.234 56.287 0.022 0.000 0.930 273 K CB 0.286 32.797 32.500 0.020 0.000 0.716 273 K HN 0.105 nan 8.250 nan 0.000 0.444 274 E N 1.018 121.244 120.200 0.043 0.000 2.047 274 E HA -0.125 4.255 4.350 0.050 0.000 0.191 274 E C 2.129 178.781 176.600 0.086 0.000 0.987 274 E CA 0.948 57.384 56.400 0.060 0.000 0.799 274 E CB -0.192 29.540 29.700 0.055 0.000 0.752 274 E HN 0.264 nan 8.360 nan 0.000 0.449 275 L N 0.458 121.735 121.223 0.089 0.000 2.012 275 L HA -0.196 4.174 4.340 0.050 0.000 0.210 275 L C 2.559 179.460 176.870 0.051 0.000 1.073 275 L CA 1.382 56.304 54.840 0.135 0.000 0.748 275 L CB -0.564 41.568 42.059 0.122 0.000 0.891 275 L HN 0.064 nan 8.230 nan 0.000 0.431 276 A N 0.868 123.688 122.820 0.001 0.000 1.940 276 A HA -0.271 4.078 4.320 0.050 0.000 0.219 276 A C 2.272 179.884 177.584 0.047 0.000 1.176 276 A CA 2.255 54.283 52.037 -0.014 0.000 0.631 276 A CB -0.452 18.543 19.000 -0.009 0.000 0.814 276 A HN 0.478 nan 8.150 nan 0.000 0.446 277 K N -0.310 120.129 120.400 0.065 0.000 2.155 277 K HA -0.061 4.288 4.320 0.050 0.000 0.203 277 K C 1.505 178.108 176.600 0.004 0.000 1.052 277 K CA 1.789 58.110 56.287 0.058 0.000 0.948 277 K CB -0.166 32.399 32.500 0.109 0.000 0.728 277 K HN 0.249 nan 8.250 nan 0.000 0.448 278 E N -0.023 120.231 120.200 0.090 0.000 2.107 278 E HA -0.019 4.360 4.350 0.050 0.000 0.191 278 E C 1.477 178.218 176.600 0.235 0.000 0.982 278 E CA 0.816 57.322 56.400 0.176 0.000 0.809 278 E CB -0.345 29.531 29.700 0.294 0.000 0.756 278 E HN 0.412 nan 8.360 nan 0.000 0.459 279 F N 0.506 120.399 119.950 -0.095 0.000 2.102 279 F HA -0.143 4.415 4.527 0.052 0.000 0.298 279 F C 1.679 177.420 175.800 -0.098 0.000 1.105 279 F CA 1.356 59.163 58.000 -0.321 0.000 1.239 279 F CB -0.140 38.391 39.000 -0.782 0.000 0.991 279 F HN -0.022 nan 8.300 nan 0.000 0.474 280 L N -0.064 121.060 121.223 -0.164 0.000 2.044 280 L HA -0.143 4.227 4.340 0.050 0.000 0.205 280 L C 2.432 179.083 176.870 -0.366 0.000 1.075 280 L CA 1.552 56.184 54.840 -0.347 0.000 0.747 280 L CB -0.745 40.995 42.059 -0.532 0.000 0.903 280 L HN 0.125 nan 8.230 nan 0.000 0.435 281 E N -0.088 119.874 120.200 -0.397 0.000 2.152 281 E HA -0.111 4.269 4.350 0.050 0.000 0.192 281 E C 1.124 177.667 176.600 -0.095 0.000 0.983 281 E CA 0.819 56.959 56.400 -0.433 0.000 0.818 281 E CB 0.110 29.415 29.700 -0.659 0.000 0.758 281 E HN 0.489 nan 8.360 nan 0.000 0.467 282 N N -1.335 117.346 118.700 -0.033 0.000 2.171 282 N HA 0.059 4.829 4.740 0.050 0.000 0.212 282 N C 0.404 175.808 175.510 -0.176 0.000 1.184 282 N CA 0.270 53.302 53.050 -0.030 0.000 0.888 282 N CB 0.667 39.160 38.487 0.010 0.000 1.038 282 N HN 0.157 nan 8.380 nan 0.000 0.517 283 Y N -0.324 119.886 120.300 -0.150 0.000 2.736 283 Y HA 0.228 4.808 4.550 0.050 0.000 0.272 283 Y C 1.764 177.486 175.900 -0.298 0.000 1.118 283 Y CA -0.131 57.850 58.100 -0.199 0.000 1.248 283 Y CB 0.115 38.451 38.460 -0.206 0.000 1.437 283 Y HN -0.126 nan 8.280 nan 0.000 0.481 284 L N -0.106 120.937 121.223 -0.299 0.000 2.145 284 L HA 0.182 4.552 4.340 0.050 0.000 0.201 284 L C 0.766 177.578 176.870 -0.098 0.000 1.075 284 L CA 1.599 56.289 54.840 -0.250 0.000 0.773 284 L CB -0.349 41.519 42.059 -0.318 0.000 0.936 284 L HN 0.089 nan 8.230 nan 0.000 0.451 285 L N 1.412 122.615 121.223 -0.035 0.000 2.821 285 L HA 0.186 4.556 4.340 0.050 0.000 0.239 285 L C -0.247 176.648 176.870 0.042 0.000 1.391 285 L CA -0.146 54.727 54.840 0.055 0.000 1.231 285 L CB -1.229 40.958 42.059 0.213 0.000 1.598 285 L HN 0.364 nan 8.230 nan 0.000 0.428 286 T N -6.573 107.958 114.554 -0.038 0.000 2.906 286 T HA 0.290 4.669 4.350 0.050 0.000 0.295 286 T C 0.561 175.183 174.700 -0.130 0.000 1.075 286 T CA -0.898 61.168 62.100 -0.057 0.000 1.005 286 T CB 2.066 70.887 68.868 -0.077 0.000 1.136 286 T HN -0.050 nan 8.240 nan 0.000 0.498 287 D N 0.798 121.133 120.400 -0.107 0.000 2.133 287 D HA -0.134 4.536 4.640 0.050 0.000 0.192 287 D C 1.731 177.848 176.300 -0.305 0.000 1.001 287 D CA 1.629 55.517 54.000 -0.188 0.000 0.844 287 D CB -0.041 40.754 40.800 -0.008 0.000 0.944 287 D HN 0.798 nan 8.370 nan 0.000 0.447 288 E N -0.106 119.994 120.200 -0.166 0.000 2.110 288 E HA -0.081 4.299 4.350 0.050 0.000 0.193 288 E C 2.138 178.648 176.600 -0.149 0.000 0.988 288 E CA 0.995 57.316 56.400 -0.131 0.000 0.804 288 E CB -0.177 29.479 29.700 -0.073 0.000 0.745 288 E HN 0.322 nan 8.360 nan 0.000 0.458 289 G N 1.013 109.720 108.800 -0.155 0.000 2.464 289 G HA2 -0.219 3.770 3.960 0.050 0.000 0.214 289 G HA3 -0.219 3.770 3.960 0.050 0.000 0.214 289 G C 1.533 176.330 174.900 -0.173 0.000 1.218 289 G CA 0.346 45.369 45.100 -0.128 0.000 0.794 289 G HN 0.086 nan 8.290 nan 0.000 0.542 290 L N 0.395 121.459 121.223 -0.266 0.000 2.079 290 L HA -0.095 4.275 4.340 0.050 0.000 0.210 290 L C 2.760 179.413 176.870 -0.361 0.000 1.081 290 L CA 1.604 56.269 54.840 -0.292 0.000 0.752 290 L CB -0.455 41.411 42.059 -0.321 0.000 0.896 290 L HN 0.400 nan 8.230 nan 0.000 0.433 291 E N 0.524 120.362 120.200 -0.603 0.000 2.070 291 E HA -0.284 4.096 4.350 0.050 0.000 0.197 291 E C 2.224 178.773 176.600 -0.086 0.000 1.004 291 E CA 1.481 57.704 56.400 -0.295 0.000 0.805 291 E CB -0.040 29.523 29.700 -0.229 0.000 0.744 291 E HN 0.461 nan 8.360 nan 0.000 0.451 292 A N 0.286 123.048 122.820 -0.096 0.000 1.933 292 A HA -0.141 4.209 4.320 0.050 0.000 0.218 292 A C 2.384 179.945 177.584 -0.038 0.000 1.175 292 A CA 1.574 53.585 52.037 -0.044 0.000 0.628 292 A CB -0.548 18.433 19.000 -0.030 0.000 0.814 292 A HN 0.239 nan 8.150 nan 0.000 0.444 293 V N 0.360 120.244 119.914 -0.051 0.000 2.323 293 V HA -0.223 3.927 4.120 0.050 0.000 0.244 293 V C 2.348 178.432 176.094 -0.017 0.000 1.041 293 V CA 2.179 64.452 62.300 -0.046 0.000 1.025 293 V CB -1.143 30.645 31.823 -0.059 0.000 0.656 293 V HN 0.690 nan 8.190 nan 0.000 0.451 294 N N 0.346 119.060 118.700 0.023 0.000 2.104 294 N HA -0.205 4.565 4.740 0.050 0.000 0.190 294 N C 1.789 177.333 175.510 0.058 0.000 1.024 294 N CA 1.499 54.598 53.050 0.081 0.000 0.853 294 N CB -0.183 38.428 38.487 0.206 0.000 1.008 294 N HN 0.391 nan 8.380 nan 0.000 0.424 295 K N -0.166 120.259 120.400 0.042 0.000 2.103 295 K HA -0.172 4.177 4.320 0.050 0.000 0.207 295 K C 1.440 178.041 176.600 0.003 0.000 1.048 295 K CA 1.566 57.870 56.287 0.028 0.000 0.930 295 K CB -0.168 32.343 32.500 0.018 0.000 0.716 295 K HN 0.263 nan 8.250 nan 0.000 0.444 296 D N 0.089 120.474 120.400 -0.024 0.000 2.091 296 D HA -0.060 4.610 4.640 0.050 0.000 0.199 296 D C 0.083 176.358 176.300 -0.042 0.000 0.980 296 D CA 1.227 55.192 54.000 -0.059 0.000 0.831 296 D CB 0.409 41.141 40.800 -0.113 0.000 0.987 296 D HN -0.182 nan 8.370 nan 0.000 0.460 297 K N -0.079 120.307 120.400 -0.024 0.000 2.588 297 K HA 0.271 4.621 4.320 0.050 0.000 0.250 297 K C -2.886 173.725 176.600 0.018 0.000 0.972 297 K CA -2.027 54.258 56.287 -0.004 0.000 0.821 297 K CB 2.109 34.598 32.500 -0.019 0.000 1.249 297 K HN -0.084 nan 8.250 nan 0.000 0.442 298 P HA 0.028 nan 4.420 nan 0.000 0.262 298 P C 0.570 177.895 177.300 0.041 0.000 1.182 298 P CA 0.059 63.197 63.100 0.062 0.000 0.761 298 P CB 0.625 32.377 31.700 0.087 0.000 0.795 299 L N 1.747 123.005 121.223 0.058 0.000 2.558 299 L HA 0.156 4.526 4.340 0.050 0.000 0.225 299 L C 1.706 178.595 176.870 0.031 0.000 1.128 299 L CA 0.881 55.746 54.840 0.042 0.000 0.868 299 L CB -0.684 41.418 42.059 0.071 0.000 1.006 299 L HN 0.718 nan 8.230 nan 0.000 0.454 300 G N 0.417 109.241 108.800 0.040 0.000 2.514 300 G HA2 -0.279 3.711 3.960 0.050 0.000 0.265 300 G HA3 -0.279 3.711 3.960 0.050 0.000 0.265 300 G C 0.026 174.970 174.900 0.073 0.000 1.150 300 G CA -0.224 44.899 45.100 0.038 0.000 0.959 300 G HN 0.477 nan 8.290 nan 0.000 0.556 301 A N -0.131 122.728 122.820 0.065 0.000 2.327 301 A HA 0.794 5.144 4.320 0.050 0.000 0.283 301 A C 0.611 178.231 177.584 0.061 0.000 1.127 301 A CA 0.550 52.623 52.037 0.059 0.000 0.810 301 A CB 0.856 19.885 19.000 0.048 0.000 1.066 301 A HN 2.267 nan 8.150 nan 0.000 0.492 302 V N -0.893 119.072 119.914 0.086 0.000 2.881 302 V HA 0.773 4.922 4.120 0.050 0.000 0.316 302 V C 0.984 177.149 176.094 0.119 0.000 1.070 302 V CA -0.100 62.266 62.300 0.109 0.000 0.976 302 V CB 1.060 32.998 31.823 0.191 0.000 1.038 302 V HN 1.253 nan 8.190 nan 0.000 0.446 303 A N 1.956 124.811 122.820 0.057 0.000 2.016 303 A HA 0.203 4.552 4.320 0.050 0.000 0.217 303 A C 1.062 178.693 177.584 0.078 0.000 1.162 303 A CA 0.713 52.762 52.037 0.020 0.000 0.662 303 A CB -0.436 18.453 19.000 -0.184 0.000 0.812 303 A HN 0.955 nan 8.150 nan 0.000 0.450 304 L N 0.562 121.819 121.223 0.058 0.000 2.361 304 L HA 0.199 4.568 4.340 0.050 0.000 0.278 304 L C 1.074 177.965 176.870 0.035 0.000 1.113 304 L CA 0.211 55.053 54.840 0.004 0.000 0.849 304 L CB 0.450 42.529 42.059 0.033 0.000 1.155 304 L HN 0.241 nan 8.230 nan 0.000 0.452 305 K N 1.643 121.950 120.400 -0.155 0.000 2.063 305 K HA -0.167 4.183 4.320 0.050 0.000 0.208 305 K C 1.960 178.534 176.600 -0.044 0.000 1.048 305 K CA 1.813 57.943 56.287 -0.260 0.000 0.928 305 K CB -0.054 32.186 32.500 -0.433 0.000 0.713 305 K HN 0.928 nan 8.250 nan 0.000 0.442 306 S N 0.352 116.046 115.700 -0.010 0.000 2.348 306 S HA -0.213 4.286 4.470 0.050 0.000 0.221 306 S C 2.045 176.715 174.600 0.116 0.000 1.033 306 S CA 1.061 59.286 58.200 0.043 0.000 1.010 306 S CB -0.741 62.484 63.200 0.041 0.000 0.891 306 S HN 0.344 nan 8.310 nan 0.000 0.442 307 Y N 2.526 122.833 120.300 0.012 0.000 2.395 307 Y HA 0.103 4.680 4.550 0.045 0.000 0.293 307 Y C 2.443 178.376 175.900 0.056 0.000 1.123 307 Y CA 1.230 59.347 58.100 0.029 0.000 1.227 307 Y CB -0.442 38.033 38.460 0.024 0.000 1.012 307 Y HN 0.338 nan 8.280 nan 0.000 0.552 308 E N 0.752 120.990 120.200 0.063 0.000 2.077 308 E HA -0.197 4.183 4.350 0.050 0.000 0.193 308 E C 1.860 178.463 176.600 0.003 0.000 0.989 308 E CA 1.924 58.352 56.400 0.047 0.000 0.800 308 E CB -0.254 29.610 29.700 0.274 0.000 0.746 308 E HN 0.591 nan 8.360 nan 0.000 0.452 309 E N -0.094 120.126 120.200 0.033 0.000 2.153 309 E HA -0.171 4.209 4.350 0.050 0.000 0.194 309 E C 1.903 178.480 176.600 -0.038 0.000 0.988 309 E CA 0.997 57.407 56.400 0.016 0.000 0.811 309 E CB 0.002 29.719 29.700 0.028 0.000 0.746 309 E HN 0.316 nan 8.360 nan 0.000 0.466 310 E N 0.308 120.453 120.200 -0.092 0.000 2.152 310 E HA -0.099 4.281 4.350 0.050 0.000 0.192 310 E C 2.068 178.549 176.600 -0.198 0.000 0.983 310 E CA 0.622 56.942 56.400 -0.132 0.000 0.818 310 E CB 0.096 29.717 29.700 -0.132 0.000 0.758 310 E HN 0.331 nan 8.360 nan 0.000 0.467 311 L N 0.092 121.140 121.223 -0.290 0.000 2.446 311 L HA 0.088 4.458 4.340 0.050 0.000 0.219 311 L C 2.193 179.003 176.870 -0.100 0.000 1.116 311 L CA 0.313 55.014 54.840 -0.233 0.000 0.844 311 L CB -0.164 41.716 42.059 -0.298 0.000 0.970 311 L HN -0.014 nan 8.230 nan 0.000 0.457 312 A N 0.017 122.795 122.820 -0.070 0.000 2.209 312 A HA -0.116 4.234 4.320 0.050 0.000 0.212 312 A C 2.140 179.701 177.584 -0.037 0.000 1.158 312 A CA 0.815 52.832 52.037 -0.032 0.000 0.742 312 A CB -0.227 18.768 19.000 -0.007 0.000 0.790 312 A HN 0.283 nan 8.150 nan 0.000 0.472 313 K N 0.189 120.561 120.400 -0.047 0.000 2.209 313 K HA -0.106 4.244 4.320 0.050 0.000 0.204 313 K C 0.188 176.756 176.600 -0.054 0.000 1.048 313 K CA 0.760 57.020 56.287 -0.045 0.000 0.940 313 K CB -0.029 32.445 32.500 -0.042 0.000 0.729 313 K HN 0.399 nan 8.250 nan 0.000 0.451 314 D N 1.035 121.401 120.400 -0.057 0.000 2.339 314 D HA 0.015 4.685 4.640 0.050 0.000 0.256 314 D C -1.699 174.551 176.300 -0.084 0.000 1.214 314 D CA -2.276 51.680 54.000 -0.074 0.000 0.877 314 D CB 1.328 42.097 40.800 -0.052 0.000 1.111 314 D HN -0.048 nan 8.370 nan 0.000 0.478 315 P HA -0.056 nan 4.420 nan 0.000 0.230 315 P C 1.018 178.237 177.300 -0.136 0.000 1.158 315 P CA 0.567 63.602 63.100 -0.107 0.000 0.769 315 P CB 0.514 32.146 31.700 -0.114 0.000 0.807 316 R N -0.304 120.059 120.500 -0.228 0.000 2.073 316 R HA 0.056 4.426 4.340 0.050 0.000 0.229 316 R C 2.508 178.796 176.300 -0.020 0.000 1.120 316 R CA 1.030 56.927 56.100 -0.337 0.000 0.967 316 R CB -0.704 29.060 30.300 -0.892 0.000 0.862 316 R HN 0.217 nan 8.270 nan 0.000 0.436 317 I N 0.679 121.284 120.570 0.058 0.000 2.353 317 I HA -0.188 4.012 4.170 0.050 0.000 0.248 317 I C 2.507 178.668 176.117 0.073 0.000 1.119 317 I CA 0.994 62.388 61.300 0.155 0.000 1.417 317 I CB -0.292 37.773 38.000 0.108 0.000 1.078 317 I HN 0.173 nan 8.210 nan 0.000 0.421 318 A N 0.621 123.451 122.820 0.017 0.000 2.019 318 A HA -0.099 4.251 4.320 0.050 0.000 0.219 318 A C 2.453 180.038 177.584 0.001 0.000 1.164 318 A CA 1.775 53.811 52.037 -0.000 0.000 0.644 318 A CB -0.590 18.400 19.000 -0.017 0.000 0.805 318 A HN 0.432 nan 8.150 nan 0.000 0.449 319 A N -1.479 121.350 122.820 0.014 0.000 1.975 319 A HA 0.070 4.420 4.320 0.050 0.000 0.215 319 A C 2.200 179.813 177.584 0.049 0.000 1.170 319 A CA 1.792 53.840 52.037 0.019 0.000 0.656 319 A CB -0.796 18.212 19.000 0.013 0.000 0.821 319 A HN 0.376 nan 8.150 nan 0.000 0.449 320 T N -0.248 114.370 114.554 0.106 0.000 2.857 320 T HA -0.115 4.264 4.350 0.050 0.000 0.266 320 T C 1.898 176.626 174.700 0.047 0.000 1.048 320 T CA 1.787 63.956 62.100 0.115 0.000 1.139 320 T CB -0.207 68.775 68.868 0.189 0.000 0.874 320 T HN 0.410 nan 8.240 nan 0.000 0.455 321 M N 1.507 121.116 119.600 0.016 0.000 2.200 321 M HA 0.069 4.579 4.480 0.050 0.000 0.265 321 M C 2.050 178.281 176.300 -0.114 0.000 1.066 321 M CA 1.493 56.762 55.300 -0.053 0.000 1.127 321 M CB -0.377 32.171 32.600 -0.088 0.000 1.379 321 M HN 0.168 nan 8.290 nan 0.000 0.420 322 E N -0.614 119.538 120.200 -0.080 0.000 2.106 322 E HA -0.196 4.183 4.350 0.050 0.000 0.192 322 E C 1.627 178.168 176.600 -0.098 0.000 0.984 322 E CA 1.005 57.348 56.400 -0.095 0.000 0.806 322 E CB -0.027 29.639 29.700 -0.058 0.000 0.750 322 E HN 0.553 nan 8.360 nan 0.000 0.458 323 N N 0.448 119.113 118.700 -0.059 0.000 2.142 323 N HA -0.130 4.640 4.740 0.050 0.000 0.186 323 N C 1.712 177.179 175.510 -0.072 0.000 1.023 323 N CA 1.276 54.297 53.050 -0.048 0.000 0.852 323 N CB -0.265 38.218 38.487 -0.007 0.000 0.998 323 N HN 0.189 nan 8.380 nan 0.000 0.424 324 A N 1.129 123.905 122.820 -0.074 0.000 1.972 324 A HA -0.142 4.208 4.320 0.050 0.000 0.219 324 A C 2.122 179.506 177.584 -0.333 0.000 1.169 324 A CA 1.151 53.137 52.037 -0.085 0.000 0.635 324 A CB -0.495 18.524 19.000 0.032 0.000 0.810 324 A HN 0.342 nan 8.150 nan 0.000 0.446 325 Q N -0.609 118.907 119.800 -0.473 0.000 2.167 325 Q HA -0.100 4.269 4.340 0.050 0.000 0.202 325 Q C 1.336 177.111 176.000 -0.375 0.000 0.970 325 Q CA 1.397 56.794 55.803 -0.675 0.000 0.855 325 Q CB -0.060 28.378 28.738 -0.501 0.000 0.911 325 Q HN 0.632 nan 8.270 nan 0.000 0.438 326 K N -0.378 119.890 120.400 -0.219 0.000 2.374 326 K HA 0.132 4.481 4.320 0.050 0.000 0.196 326 K C 0.615 177.161 176.600 -0.090 0.000 1.023 326 K CA -0.029 56.181 56.287 -0.129 0.000 1.103 326 K CB 0.905 33.351 32.500 -0.090 0.000 0.848 326 K HN 0.068 nan 8.250 nan 0.000 0.528 327 G N 1.078 109.824 108.800 -0.091 0.000 2.568 327 G HA2 0.136 4.126 3.960 0.050 0.000 0.293 327 G HA3 0.136 4.126 3.960 0.050 0.000 0.293 327 G C -1.221 173.701 174.900 0.037 0.000 1.347 327 G CA -0.396 44.690 45.100 -0.024 0.000 1.039 327 G HN 0.104 nan 8.290 nan 0.000 0.523 328 E N -0.335 119.932 120.200 0.112 0.000 2.129 328 E HA 0.327 4.706 4.350 0.050 0.000 0.268 328 E C -0.286 176.530 176.600 0.359 0.000 0.900 328 E CA -0.580 55.952 56.400 0.221 0.000 0.755 328 E CB 0.850 30.701 29.700 0.252 0.000 1.117 328 E HN 0.281 nan 8.360 nan 0.000 0.410 329 I N 4.820 125.553 120.570 0.271 0.000 2.662 329 I HA -0.045 4.154 4.170 0.050 0.000 0.285 329 I C 1.014 177.335 176.117 0.339 0.000 1.161 329 I CA 0.516 61.971 61.300 0.258 0.000 1.415 329 I CB 0.349 38.415 38.000 0.109 0.000 1.385 329 I HN 0.564 nan 8.210 nan 0.000 0.552 330 M N 9.188 129.014 119.600 0.377 0.000 2.303 330 M HA 0.136 4.646 4.480 0.050 0.000 0.350 330 M C -2.150 174.181 176.300 0.053 0.000 1.518 330 M CA -1.219 54.146 55.300 0.109 0.000 1.070 330 M CB 0.396 33.027 32.600 0.051 0.000 1.910 330 M HN 0.209 nan 8.290 nan 0.000 0.458 331 P HA -0.013 nan 4.420 nan 0.000 0.265 331 P C -0.569 176.550 177.300 -0.302 0.000 1.193 331 P CA 0.183 62.983 63.100 -0.499 0.000 0.765 331 P CB 0.335 31.573 31.700 -0.770 0.000 0.823 332 N N 2.963 121.577 118.700 -0.144 0.000 2.336 332 N HA 0.001 4.771 4.740 0.050 0.000 0.189 332 N C 0.486 175.991 175.510 -0.008 0.000 1.113 332 N CA 0.055 53.072 53.050 -0.056 0.000 0.858 332 N CB -0.752 37.798 38.487 0.105 0.000 0.970 332 N HN 0.403 nan 8.380 nan 0.000 0.471 333 I N -2.247 118.255 120.570 -0.114 0.000 2.696 333 I HA 0.259 4.459 4.170 0.050 0.000 0.284 333 I C -1.271 174.776 176.117 -0.117 0.000 1.129 333 I CA -1.752 59.496 61.300 -0.087 0.000 1.410 333 I CB 0.435 38.277 38.000 -0.264 0.000 1.399 333 I HN -0.271 nan 8.210 nan 0.000 0.579 334 P HA -0.153 nan 4.420 nan 0.000 0.222 334 P C 1.086 178.355 177.300 -0.051 0.000 1.147 334 P CA 1.284 64.363 63.100 -0.034 0.000 0.790 334 P CB 0.123 31.822 31.700 -0.002 0.000 0.780 335 Q N -1.375 118.344 119.800 -0.135 0.000 2.500 335 Q HA -0.045 4.325 4.340 0.050 0.000 0.213 335 Q C 2.045 178.066 176.000 0.034 0.000 0.974 335 Q CA 0.858 56.599 55.803 -0.103 0.000 0.918 335 Q CB -0.703 27.849 28.738 -0.311 0.000 0.980 335 Q HN 0.134 nan 8.270 nan 0.000 0.505 336 M N -0.641 118.932 119.600 -0.044 0.000 2.296 336 M HA -0.086 4.423 4.480 0.050 0.000 0.265 336 M C 1.561 177.865 176.300 0.007 0.000 1.064 336 M CA 1.237 56.499 55.300 -0.064 0.000 1.109 336 M CB -0.013 32.455 32.600 -0.219 0.000 1.396 336 M HN 0.049 nan 8.290 nan 0.000 0.430 337 S N 0.395 116.171 115.700 0.127 0.000 2.370 337 S HA -0.140 4.360 4.470 0.050 0.000 0.226 337 S C 2.087 176.830 174.600 0.238 0.000 1.033 337 S CA 1.324 59.661 58.200 0.228 0.000 1.011 337 S CB -0.862 62.419 63.200 0.135 0.000 0.852 337 S HN 0.659 nan 8.310 nan 0.000 0.457 338 A N 1.245 124.179 122.820 0.191 0.000 1.873 338 A HA -0.007 4.343 4.320 0.050 0.000 0.215 338 A C 1.902 179.606 177.584 0.200 0.000 1.186 338 A CA 1.326 53.486 52.037 0.205 0.000 0.616 338 A CB -0.924 18.185 19.000 0.182 0.000 0.823 338 A HN 0.477 nan 8.150 nan 0.000 0.442 339 F N -0.622 119.319 119.950 -0.015 0.000 2.095 339 F HA -0.239 4.320 4.527 0.052 0.000 0.298 339 F C 2.037 177.747 175.800 -0.149 0.000 1.104 339 F CA 1.882 59.763 58.000 -0.197 0.000 1.232 339 F CB -0.460 38.272 39.000 -0.447 0.000 0.987 339 F HN 0.429 nan 8.300 nan 0.000 0.475 340 W N -1.166 120.234 121.300 0.166 0.000 2.335 340 W HA -0.266 4.423 4.660 0.048 0.000 0.311 340 W C 2.515 179.054 176.519 0.033 0.000 1.213 340 W CA 1.464 58.852 57.345 0.071 0.000 1.274 340 W CB -1.038 28.496 29.460 0.124 0.000 1.148 340 W HN 0.136 nan 8.180 nan 0.000 0.498 341 Y N 0.553 120.975 120.300 0.203 0.000 2.293 341 Y HA -0.159 4.420 4.550 0.049 0.000 0.291 341 Y C 2.325 178.241 175.900 0.028 0.000 1.137 341 Y CA 1.569 59.732 58.100 0.105 0.000 1.202 341 Y CB -0.389 38.126 38.460 0.092 0.000 0.990 341 Y HN -0.075 nan 8.280 nan 0.000 0.537 342 A N -0.792 121.988 122.820 -0.066 0.000 1.854 342 A HA -0.114 4.235 4.320 0.050 0.000 0.214 342 A C 2.177 179.624 177.584 -0.229 0.000 1.192 342 A CA 1.737 53.666 52.037 -0.179 0.000 0.611 342 A CB -1.154 17.775 19.000 -0.118 0.000 0.832 342 A HN 0.272 nan 8.150 nan 0.000 0.442 343 V N 0.161 119.888 119.914 -0.311 0.000 2.515 343 V HA -0.202 3.948 4.120 0.050 0.000 0.250 343 V C 2.583 178.622 176.094 -0.092 0.000 1.058 343 V CA 2.142 64.279 62.300 -0.271 0.000 1.064 343 V CB -0.909 30.585 31.823 -0.549 0.000 0.675 343 V HN 0.664 nan 8.190 nan 0.000 0.461 344 R N 0.920 121.393 120.500 -0.046 0.000 2.094 344 R HA -0.189 4.181 4.340 0.050 0.000 0.239 344 R C 2.282 178.545 176.300 -0.062 0.000 1.137 344 R CA 2.626 58.731 56.100 0.008 0.000 0.943 344 R CB -0.966 29.359 30.300 0.041 0.000 0.850 344 R HN 0.518 nan 8.270 nan 0.000 0.433 345 T N 0.169 114.619 114.554 -0.173 0.000 2.821 345 T HA -0.021 4.359 4.350 0.050 0.000 0.267 345 T C 1.862 176.499 174.700 -0.105 0.000 1.046 345 T CA 1.153 63.147 62.100 -0.176 0.000 1.139 345 T CB -0.439 68.251 68.868 -0.295 0.000 0.871 345 T HN 0.446 nan 8.240 nan 0.000 0.454 346 A N 1.099 123.859 122.820 -0.100 0.000 1.902 346 A HA -0.042 4.308 4.320 0.050 0.000 0.217 346 A C 2.571 180.136 177.584 -0.031 0.000 1.181 346 A CA 1.345 53.344 52.037 -0.063 0.000 0.623 346 A CB -0.961 17.998 19.000 -0.068 0.000 0.818 346 A HN 0.364 nan 8.150 nan 0.000 0.443 347 V N -0.469 119.438 119.914 -0.011 0.000 2.379 347 V HA -0.185 3.965 4.120 0.050 0.000 0.245 347 V C 2.345 178.441 176.094 0.004 0.000 1.044 347 V CA 1.763 64.073 62.300 0.016 0.000 1.036 347 V CB -0.638 31.224 31.823 0.065 0.000 0.664 347 V HN 0.482 nan 8.190 nan 0.000 0.453 348 I N 0.884 121.452 120.570 -0.003 0.000 2.286 348 I HA -0.178 4.022 4.170 0.050 0.000 0.248 348 I C 2.181 178.288 176.117 -0.017 0.000 1.115 348 I CA 1.452 62.747 61.300 -0.008 0.000 1.392 348 I CB -0.648 37.346 38.000 -0.009 0.000 1.065 348 I HN 0.299 nan 8.210 nan 0.000 0.418 349 N N 0.318 119.003 118.700 -0.025 0.000 2.216 349 N HA -0.007 4.762 4.740 0.050 0.000 0.183 349 N C 1.906 177.404 175.510 -0.020 0.000 1.017 349 N CA 1.354 54.389 53.050 -0.025 0.000 0.861 349 N CB -0.360 38.108 38.487 -0.032 0.000 0.986 349 N HN 0.361 nan 8.380 nan 0.000 0.428 350 A N 0.808 123.617 122.820 -0.019 0.000 1.930 350 A HA 0.110 4.459 4.320 0.050 0.000 0.217 350 A C 2.305 179.879 177.584 -0.018 0.000 1.175 350 A CA 1.688 53.715 52.037 -0.017 0.000 0.627 350 A CB -0.690 18.300 19.000 -0.016 0.000 0.815 350 A HN 0.285 nan 8.150 nan 0.000 0.443 351 A N 0.359 123.169 122.820 -0.018 0.000 1.898 351 A HA -0.068 4.282 4.320 0.050 0.000 0.216 351 A C 2.438 180.008 177.584 -0.023 0.000 1.181 351 A CA 2.200 54.224 52.037 -0.022 0.000 0.620 351 A CB -0.868 18.119 19.000 -0.021 0.000 0.819 351 A HN 0.956 nan 8.150 nan 0.000 0.442 352 S N -2.255 113.434 115.700 -0.019 0.000 2.522 352 S HA 0.354 4.854 4.470 0.050 0.000 0.227 352 S C 1.523 176.113 174.600 -0.017 0.000 0.986 352 S CA 1.163 59.352 58.200 -0.018 0.000 0.929 352 S CB -0.080 63.111 63.200 -0.015 0.000 0.769 352 S HN 1.895 nan 8.310 nan 0.000 0.529 353 G N 2.330 111.120 108.800 -0.017 0.000 2.213 353 G HA2 -0.378 3.612 3.960 0.050 0.000 0.236 353 G HA3 -0.378 3.612 3.960 0.050 0.000 0.236 353 G C 0.938 175.831 174.900 -0.013 0.000 0.991 353 G CA 0.479 45.569 45.100 -0.015 0.000 0.629 353 G HN 0.667 nan 8.290 nan 0.000 0.517 354 R N 0.612 121.104 120.500 -0.013 0.000 2.117 354 R HA 0.016 4.386 4.340 0.050 0.000 0.243 354 R C 1.139 177.432 176.300 -0.011 0.000 1.143 354 R CA 2.095 58.188 56.100 -0.012 0.000 0.968 354 R CB -0.051 30.242 30.300 -0.012 0.000 0.863 354 R HN 0.506 nan 8.270 nan 0.000 0.444 355 Q N -0.201 119.591 119.800 -0.013 0.000 2.495 355 Q HA 0.232 4.601 4.340 0.050 0.000 0.287 355 Q C -1.139 174.854 176.000 -0.012 0.000 1.078 355 Q CA -0.660 55.136 55.803 -0.013 0.000 0.793 355 Q CB 2.337 31.065 28.738 -0.016 0.000 1.459 355 Q HN 0.328 nan 8.270 nan 0.000 0.422 356 T N -2.335 112.213 114.554 -0.010 0.000 2.816 356 T HA 0.236 4.616 4.350 0.050 0.000 0.282 356 T C 1.237 175.931 174.700 -0.010 0.000 0.993 356 T CA -0.598 61.497 62.100 -0.009 0.000 0.994 356 T CB 0.639 69.504 68.868 -0.005 0.000 1.025 356 T HN 0.348 nan 8.240 nan 0.000 0.529 357 V N 1.325 121.234 119.914 -0.008 0.000 2.233 357 V HA -0.177 3.972 4.120 0.050 0.000 0.247 357 V C 2.594 178.683 176.094 -0.009 0.000 1.050 357 V CA 2.237 64.531 62.300 -0.009 0.000 1.010 357 V CB -0.795 31.025 31.823 -0.005 0.000 0.637 357 V HN 0.908 nan 8.190 nan 0.000 0.444 358 D N 0.367 120.764 120.400 -0.005 0.000 2.144 358 D HA -0.145 4.525 4.640 0.050 0.000 0.199 358 D C 2.137 178.434 176.300 -0.006 0.000 0.984 358 D CA 1.663 55.660 54.000 -0.004 0.000 0.834 358 D CB -0.064 40.736 40.800 0.000 0.000 0.955 358 D HN 0.502 nan 8.370 nan 0.000 0.465 359 A N 1.303 124.119 122.820 -0.007 0.000 1.898 359 A HA 0.141 4.491 4.320 0.050 0.000 0.214 359 A C 2.372 179.948 177.584 -0.013 0.000 1.183 359 A CA 1.482 53.514 52.037 -0.008 0.000 0.622 359 A CB -0.477 18.518 19.000 -0.007 0.000 0.824 359 A HN 0.217 nan 8.150 nan 0.000 0.444 360 A N -0.149 122.661 122.820 -0.017 0.000 1.902 360 A HA -0.033 4.317 4.320 0.050 0.000 0.217 360 A C 2.130 179.696 177.584 -0.029 0.000 1.181 360 A CA 1.515 53.537 52.037 -0.025 0.000 0.623 360 A CB -0.553 18.432 19.000 -0.025 0.000 0.818 360 A HN 0.456 nan 8.150 nan 0.000 0.443 361 L N -1.182 120.027 121.223 -0.023 0.000 2.179 361 L HA -0.063 4.307 4.340 0.050 0.000 0.208 361 L C 2.999 179.856 176.870 -0.021 0.000 1.096 361 L CA 0.750 55.576 54.840 -0.023 0.000 0.779 361 L CB -0.420 41.628 42.059 -0.018 0.000 0.922 361 L HN 0.431 nan 8.230 nan 0.000 0.443 362 A N 0.152 122.963 122.820 -0.014 0.000 1.930 362 A HA -0.080 4.269 4.320 0.050 0.000 0.217 362 A C 2.505 180.084 177.584 -0.008 0.000 1.175 362 A CA 1.471 53.504 52.037 -0.008 0.000 0.627 362 A CB -0.506 18.492 19.000 -0.003 0.000 0.815 362 A HN 0.359 nan 8.150 nan 0.000 0.443 363 A N -0.140 122.671 122.820 -0.013 0.000 1.969 363 A HA 0.228 4.578 4.320 0.050 0.000 0.218 363 A C 2.433 180.004 177.584 -0.022 0.000 1.169 363 A CA 1.771 53.799 52.037 -0.014 0.000 0.635 363 A CB -0.831 18.157 19.000 -0.020 0.000 0.810 363 A HN 0.962 nan 8.150 nan 0.000 0.445 364 A N -0.778 122.019 122.820 -0.038 0.000 1.933 364 A HA -0.182 4.168 4.320 0.050 0.000 0.218 364 A C 2.128 179.692 177.584 -0.033 0.000 1.175 364 A CA 2.018 54.021 52.037 -0.058 0.000 0.628 364 A CB -0.513 18.433 19.000 -0.091 0.000 0.814 364 A HN 0.542 nan 8.150 nan 0.000 0.444 365 Q N 0.112 119.902 119.800 -0.016 0.000 2.030 365 Q HA -0.182 4.188 4.340 0.050 0.000 0.204 365 Q C 2.230 178.247 176.000 0.028 0.000 0.986 365 Q CA 3.225 59.032 55.803 0.007 0.000 0.843 365 Q CB -0.735 28.008 28.738 0.009 0.000 0.904 365 Q HN 0.769 nan 8.270 nan 0.000 0.420 366 T N -1.299 113.269 114.554 0.023 0.000 2.708 366 T HA -0.134 4.245 4.350 0.050 0.000 0.266 366 T C 1.586 176.311 174.700 0.042 0.000 1.037 366 T CA 1.419 63.539 62.100 0.033 0.000 1.146 366 T CB -0.557 68.326 68.868 0.025 0.000 0.865 366 T HN 0.246 nan 8.240 nan 0.000 0.435 367 N N 2.204 120.923 118.700 0.031 0.000 2.348 367 N HA 0.063 4.833 4.740 0.050 0.000 0.185 367 N C 2.099 177.652 175.510 0.072 0.000 1.019 367 N CA 1.271 54.349 53.050 0.046 0.000 0.880 367 N CB -0.670 37.828 38.487 0.017 0.000 0.965 367 N HN 0.699 nan 8.380 nan 0.000 0.437 368 A N 0.909 123.769 122.820 0.067 0.000 1.854 368 A HA 0.114 4.464 4.320 0.050 0.000 0.214 368 A C 2.357 180.023 177.584 0.136 0.000 1.192 368 A CA 1.733 53.837 52.037 0.111 0.000 0.611 368 A CB -0.856 18.209 19.000 0.108 0.000 0.832 368 A HN 0.282 nan 8.150 nan 0.000 0.442 369 A N -0.303 122.585 122.820 0.114 0.000 1.930 369 A HA 0.235 4.585 4.320 0.050 0.000 0.217 369 A C 2.466 180.100 177.584 0.083 0.000 1.175 369 A CA 1.954 54.053 52.037 0.104 0.000 0.627 369 A CB -0.910 18.143 19.000 0.089 0.000 0.815 369 A HN 0.966 nan 8.150 nan 0.000 0.443 370 A N -0.759 122.107 122.820 0.076 0.000 1.873 370 A HA -0.059 4.291 4.320 0.050 0.000 0.215 370 A C 2.216 179.843 177.584 0.072 0.000 1.186 370 A CA 2.088 54.164 52.037 0.066 0.000 0.616 370 A CB -0.469 18.568 19.000 0.061 0.000 0.823 370 A HN 0.583 nan 8.150 nan 0.000 0.442 371 M N -0.154 119.501 119.600 0.092 0.000 2.254 371 M HA 0.131 4.641 4.480 0.050 0.000 0.265 371 M C 2.018 178.368 176.300 0.084 0.000 1.066 371 M CA 1.541 56.900 55.300 0.098 0.000 1.123 371 M CB -0.312 32.377 32.600 0.149 0.000 1.388 371 M HN 0.345 nan 8.290 nan 0.000 0.425 372 A N -0.328 122.549 122.820 0.094 0.000 1.855 372 A HA -0.137 4.213 4.320 0.050 0.000 0.215 372 A C 2.256 179.872 177.584 0.054 0.000 1.191 372 A CA 2.266 54.352 52.037 0.082 0.000 0.613 372 A CB -1.596 17.467 19.000 0.106 0.000 0.829 372 A HN 0.653 nan 8.150 nan 0.000 0.442 373 T N -1.194 113.391 114.554 0.052 0.000 2.788 373 T HA -0.084 4.296 4.350 0.050 0.000 0.268 373 T C 1.856 176.576 174.700 0.032 0.000 1.044 373 T CA 1.283 63.406 62.100 0.038 0.000 1.139 373 T CB -0.654 68.237 68.868 0.038 0.000 0.867 373 T HN 0.234 nan 8.240 nan 0.000 0.454 374 L N 0.979 122.223 121.223 0.036 0.000 2.089 374 L HA -0.212 4.158 4.340 0.050 0.000 0.213 374 L C 3.057 179.939 176.870 0.020 0.000 1.079 374 L CA 2.047 56.904 54.840 0.028 0.000 0.758 374 L CB -0.490 41.588 42.059 0.031 0.000 0.891 374 L HN 0.450 nan 8.230 nan 0.000 0.433 375 E N -0.205 120.009 120.200 0.023 0.000 2.106 375 E HA -0.268 4.111 4.350 0.050 0.000 0.192 375 E C 2.211 178.820 176.600 0.014 0.000 0.984 375 E CA 0.899 57.309 56.400 0.017 0.000 0.806 375 E CB 0.080 29.793 29.700 0.021 0.000 0.750 375 E HN 0.207 nan 8.360 nan 0.000 0.458 376 K N 1.226 121.636 120.400 0.017 0.000 2.097 376 K HA -0.150 4.200 4.320 0.050 0.000 0.205 376 K C 2.071 178.678 176.600 0.012 0.000 1.050 376 K CA 1.176 57.472 56.287 0.014 0.000 0.938 376 K CB -0.341 32.169 32.500 0.016 0.000 0.718 376 K HN 0.258 nan 8.250 nan 0.000 0.442 377 L N -0.061 121.170 121.223 0.013 0.000 2.156 377 L HA -0.015 4.355 4.340 0.050 0.000 0.208 377 L C 2.717 179.591 176.870 0.007 0.000 1.095 377 L CA 0.695 55.542 54.840 0.011 0.000 0.770 377 L CB -0.627 41.439 42.059 0.013 0.000 0.914 377 L HN 0.042 nan 8.230 nan 0.000 0.439 378 M N 1.557 121.161 119.600 0.007 0.000 2.296 378 M HA -0.091 4.419 4.480 0.050 0.000 0.265 378 M C 2.440 178.740 176.300 0.001 0.000 1.064 378 M CA 2.071 57.372 55.300 0.002 0.000 1.109 378 M CB -0.581 32.019 32.600 -0.000 0.000 1.396 378 M HN 0.175 nan 8.290 nan 0.000 0.430 379 K N -0.506 119.896 120.400 0.003 0.000 2.228 379 K HA 0.328 4.677 4.320 0.050 0.000 0.202 379 K C 2.068 178.668 176.600 0.001 0.000 1.051 379 K CA 1.291 57.579 56.287 0.002 0.000 0.960 379 K CB -1.436 31.067 32.500 0.005 0.000 0.743 379 K HN 0.596 nan 8.250 nan 0.000 0.458 380 A N 0.017 122.838 122.820 0.003 0.000 1.872 380 A HA 0.270 4.620 4.320 0.050 0.000 0.214 380 A C 2.569 180.153 177.584 0.000 0.000 1.187 380 A CA 1.997 54.035 52.037 0.002 0.000 0.614 380 A CB -0.923 18.079 19.000 0.004 0.000 0.826 380 A HN 1.029 nan 8.150 nan 0.000 0.442 381 F N -0.108 119.842 119.950 0.000 0.000 2.234 381 F HA -0.019 4.537 4.527 0.050 0.000 0.299 381 F C 2.120 177.918 175.800 -0.004 0.000 1.087 381 F CA 1.904 59.904 58.000 -0.001 0.000 1.340 381 F CB -0.827 38.173 39.000 -0.001 0.000 1.031 381 F HN 0.510 nan 8.300 nan 0.000 0.500 382 E N 0.301 120.499 120.200 -0.004 0.000 2.358 382 E HA -0.108 4.271 4.350 0.050 0.000 0.195 382 E C 2.207 178.802 176.600 -0.008 0.000 1.010 382 E CA 1.082 57.478 56.400 -0.006 0.000 0.856 382 E CB -0.058 29.638 29.700 -0.007 0.000 0.795 382 E HN 0.690 nan 8.360 nan 0.000 0.504 383 S N -0.881 114.815 115.700 -0.006 0.000 2.483 383 S HA 0.019 4.519 4.470 0.050 0.000 0.221 383 S C 2.294 176.889 174.600 -0.008 0.000 1.030 383 S CA 0.551 58.746 58.200 -0.008 0.000 0.925 383 S CB -0.225 62.971 63.200 -0.006 0.000 0.795 383 S HN 0.247 nan 8.310 nan 0.000 0.511 384 L N 1.495 122.714 121.223 -0.006 0.000 2.109 384 L HA 0.371 4.741 4.340 0.050 0.000 0.207 384 L C 3.114 179.980 176.870 -0.007 0.000 1.086 384 L CA 2.033 56.870 54.840 -0.006 0.000 0.760 384 L CB -2.338 39.719 42.059 -0.004 0.000 0.910 384 L HN 0.703 nan 8.230 nan 0.000 0.437 385 K N -1.058 119.338 120.400 -0.007 0.000 2.103 385 K HA -0.060 4.289 4.320 0.050 0.000 0.204 385 K C 2.571 179.165 176.600 -0.010 0.000 1.052 385 K CA 1.596 57.879 56.287 -0.008 0.000 0.945 385 K CB -1.098 31.398 32.500 -0.008 0.000 0.722 385 K HN 0.662 nan 8.250 nan 0.000 0.443 386 S N -0.942 114.751 115.700 -0.011 0.000 2.402 386 S HA 0.004 4.503 4.470 0.050 0.000 0.229 386 S C 2.071 176.662 174.600 -0.014 0.000 1.021 386 S CA 1.528 59.720 58.200 -0.014 0.000 0.974 386 S CB -0.768 62.422 63.200 -0.015 0.000 0.800 386 S HN 0.751 nan 8.310 nan 0.000 0.484 387 F N 0.752 120.695 119.950 -0.013 0.000 2.171 387 F HA 0.053 4.610 4.527 0.050 0.000 0.300 387 F C 2.941 178.734 175.800 -0.012 0.000 1.090 387 F CA 1.714 59.706 58.000 -0.013 0.000 1.293 387 F CB -1.705 37.288 39.000 -0.011 0.000 1.013 387 F HN 0.662 nan 8.300 nan 0.000 0.486 388 Q N -0.123 119.670 119.800 -0.011 0.000 2.230 388 Q HA -0.008 4.362 4.340 0.050 0.000 0.202 388 Q C 2.061 178.054 176.000 -0.011 0.000 0.963 388 Q CA 2.418 58.215 55.803 -0.010 0.000 0.866 388 Q CB -1.649 27.084 28.738 -0.008 0.000 0.931 388 Q HN 0.960 nan 8.270 nan 0.000 0.452 389 Q N -0.742 119.050 119.800 -0.012 0.000 2.046 389 Q HA -0.084 4.285 4.340 0.050 0.000 0.200 389 Q C 2.327 178.318 176.000 -0.014 0.000 0.975 389 Q CA 2.652 58.447 55.803 -0.013 0.000 0.836 389 Q CB -1.298 27.431 28.738 -0.015 0.000 0.896 389 Q HN 1.052 nan 8.270 nan 0.000 0.428 390 Q N -0.797 118.994 119.800 -0.016 0.000 2.436 390 Q HA 0.176 4.546 4.340 0.050 0.000 0.209 390 Q C 2.109 178.100 176.000 -0.015 0.000 0.965 390 Q CA 1.974 57.767 55.803 -0.017 0.000 0.910 390 Q CB -0.950 27.777 28.738 -0.019 0.000 0.980 390 Q HN 0.997 nan 8.270 nan 0.000 0.491 391 Q N 0.146 119.938 119.800 -0.013 0.000 2.107 391 Q HA -0.045 4.325 4.340 0.050 0.000 0.195 391 Q C 2.163 178.156 176.000 -0.011 0.000 0.964 391 Q CA 1.248 57.044 55.803 -0.012 0.000 0.833 391 Q CB -0.347 28.385 28.738 -0.010 0.000 0.910 391 Q HN 0.856 nan 8.270 nan 0.000 0.465 392 Q N -0.541 119.253 119.800 -0.010 0.000 1.921 392 Q HA 0.196 4.566 4.340 0.050 0.000 0.208 392 Q C 1.264 177.258 176.000 -0.010 0.000 0.994 392 Q CA 2.158 57.955 55.803 -0.009 0.000 0.857 392 Q CB -0.035 28.697 28.738 -0.009 0.000 0.925 392 Q HN 0.783 nan 8.270 nan 0.000 0.421 400 Q N -0.240 119.552 119.800 -0.013 0.000 2.353 400 Q HA 0.163 4.533 4.340 0.050 0.000 0.226 400 Q C 1.680 177.673 176.000 -0.012 0.000 0.741 400 Q CA 1.223 57.019 55.803 -0.012 0.000 0.934 400 Q CB -0.161 28.570 28.738 -0.012 0.000 1.292 400 Q HN 0.899 nan 8.270 nan 0.000 0.481 401 Q N 1.137 120.929 119.800 -0.013 0.000 2.443 401 Q HA 0.044 4.414 4.340 0.050 0.000 0.213 401 Q C 1.706 177.700 176.000 -0.011 0.000 0.982 401 Q CA 1.528 57.324 55.803 -0.012 0.000 0.894 401 Q CB -0.494 28.236 28.738 -0.013 0.000 0.947 401 Q HN 0.784 nan 8.270 nan 0.000 0.480 402 Q N 0.464 120.257 119.800 -0.011 0.000 2.771 402 Q HA -0.055 4.314 4.340 0.050 0.000 0.207 402 Q C 0.554 176.549 176.000 -0.009 0.000 1.250 402 Q CA 1.015 56.812 55.803 -0.011 0.000 0.894 402 Q CB -0.651 28.080 28.738 -0.011 0.000 1.733 402 Q HN 0.511 nan 8.270 nan 0.000 0.503 403 Q N 0.331 120.126 119.800 -0.009 0.000 2.471 403 Q HA 0.492 4.862 4.340 0.050 0.000 0.207 403 Q C 0.232 176.229 176.000 -0.007 0.000 0.889 403 Q CA 1.916 57.715 55.803 -0.007 0.000 0.726 403 Q CB 0.243 28.977 28.738 -0.007 0.000 2.132 403 Q HN 1.493 nan 8.270 nan 0.000 0.531 404 Q N -0.531 119.266 119.800 -0.006 0.000 2.387 404 Q HA -0.116 4.254 4.340 0.050 0.000 0.342 404 Q C -2.439 173.559 176.000 -0.003 0.000 1.318 404 Q CA 0.614 56.414 55.803 -0.005 0.000 0.909 404 Q CB -3.124 25.610 28.738 -0.006 0.000 1.032 404 Q HN 0.542 nan 8.270 nan 0.000 0.308 405 P HA 0.121 nan 4.420 nan 0.000 0.209 405 P C -1.663 175.638 177.300 0.001 0.000 1.196 405 P CA 0.539 63.638 63.100 -0.001 0.000 0.906 405 P CB -0.843 30.857 31.700 -0.001 0.000 0.754 406 P HA -0.106 nan 4.420 nan 0.000 0.044 406 P C -2.170 175.133 177.300 0.005 0.000 0.521 406 P CA 0.636 63.738 63.100 0.003 0.000 1.057 406 P CB -1.173 30.530 31.700 0.004 0.000 1.807 407 P HA 0.280 nan 4.420 nan 0.000 0.263 407 P C -2.478 174.826 177.300 0.006 0.000 1.821 407 P CA -1.088 62.015 63.100 0.005 0.000 1.186 407 P CB 0.056 31.758 31.700 0.004 0.000 1.623 408 P HA 0.405 nan 4.420 nan 0.000 0.224 408 P C -2.719 174.586 177.300 0.009 0.000 1.784 408 P CA -1.538 61.566 63.100 0.007 0.000 1.198 408 P CB 0.723 32.427 31.700 0.006 0.000 1.654 409 P HA 0.321 nan 4.420 nan 0.000 0.195 409 P C -2.488 174.818 177.300 0.011 0.000 1.882 409 P CA -1.653 61.454 63.100 0.011 0.000 1.111 409 P CB 0.165 31.873 31.700 0.013 0.000 1.795 410 P HA 0.206 nan 4.420 nan 0.000 0.267 410 P C -2.554 174.752 177.300 0.010 0.000 1.205 410 P CA -0.970 62.135 63.100 0.009 0.000 0.765 410 P CB -0.096 31.609 31.700 0.008 0.000 0.828 411 P HA 0.322 nan 4.420 nan 0.000 0.285 411 P C -2.530 174.775 177.300 0.009 0.000 1.448 411 P CA -1.906 61.200 63.100 0.010 0.000 0.953 411 P CB 0.182 31.889 31.700 0.011 0.000 1.175 412 P HA 0.281 nan 4.420 nan 0.000 0.281 412 P C -2.536 174.768 177.300 0.008 0.000 1.286 412 P CA -1.394 61.711 63.100 0.008 0.000 0.772 412 P CB 0.084 31.789 31.700 0.008 0.000 0.862 413 P HA 0.334 nan 4.420 nan 0.000 0.224 413 P C -2.465 174.839 177.300 0.007 0.000 1.784 413 P CA -1.850 61.255 63.100 0.007 0.000 1.198 413 P CB 0.249 31.953 31.700 0.007 0.000 1.654 414 P HA 0.198 nan 4.420 nan 0.000 0.268 414 P C -2.503 174.801 177.300 0.006 0.000 1.205 414 P CA -1.266 61.837 63.100 0.006 0.000 0.771 414 P CB -0.250 31.454 31.700 0.006 0.000 0.858 415 P HA 0.212 nan 4.420 nan 0.000 0.251 415 P C -0.357 176.946 177.300 0.005 0.000 1.718 415 P CA -0.423 62.680 63.100 0.005 0.000 1.119 415 P CB 0.241 31.944 31.700 0.005 0.000 1.762 416 Q N 1.539 121.342 119.800 0.005 0.000 3.151 416 Q HA 0.140 4.509 4.340 0.050 0.000 0.277 416 Q C 0.995 176.998 176.000 0.005 0.000 1.343 416 Q CA 0.217 56.023 55.803 0.005 0.000 0.925 416 Q CB -0.657 28.084 28.738 0.005 0.000 1.771 416 Q HN 0.478 nan 8.270 nan 0.000 0.514 417 L N 0.818 122.043 121.223 0.004 0.000 2.121 417 L HA 0.136 4.506 4.340 0.050 0.000 0.200 417 L C -1.012 175.860 176.870 0.004 0.000 1.077 417 L CA -0.076 54.766 54.840 0.004 0.000 0.766 417 L CB -0.406 41.655 42.059 0.004 0.000 0.931 417 L HN 0.350 nan 8.230 nan 0.000 0.452 418 P HA -0.147 nan 4.420 nan 0.000 0.143 418 P C -0.379 176.923 177.300 0.003 0.000 0.769 418 P CA 0.796 63.898 63.100 0.004 0.000 1.101 418 P CB -0.806 30.897 31.700 0.004 0.000 1.400 419 Q N 0.000 119.802 119.800 0.003 0.000 2.315 419 Q HA 0.000 4.370 4.340 0.050 0.000 0.214 419 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 419 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 419 Q HN 0.000 nan 8.270 nan 0.000 0.481