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 3iot_1_C DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDAA LAAAQTNAAA MATLEKLMKA FESLKSFQQQ QQQQQXQQQQ 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 0.000 176.561 176.600 -0.064 0.000 0.988 1 K CA 0.000 56.262 56.287 -0.041 0.000 0.838 1 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 2 I N -1.028 119.499 120.570 -0.071 0.000 2.429 2 I HA 0.668 4.837 4.170 -0.003 0.000 0.247 2 I C 1.437 177.505 176.117 -0.081 0.000 1.099 2 I CA 3.538 64.781 61.300 -0.095 0.000 1.422 2 I CB -0.355 37.591 38.000 -0.091 0.000 1.112 2 I HN 1.788 nan 8.210 nan 0.000 0.430 3 E N -1.854 118.317 120.200 -0.050 0.000 1.046 3 E HA 0.462 4.810 4.350 -0.003 0.000 0.174 3 E C 1.039 177.630 176.600 -0.015 0.000 2.336 3 E CA 1.208 57.590 56.400 -0.029 0.000 1.678 3 E CB -1.252 28.426 29.700 -0.036 0.000 0.991 3 E HN 2.507 nan 8.360 nan 0.000 0.970 4 E N -0.831 119.362 120.200 -0.011 0.000 6.247 4 E HA 0.469 4.818 4.350 -0.003 0.000 0.184 4 E C 1.052 177.658 176.600 0.011 0.000 1.139 4 E CA 1.354 57.753 56.400 -0.002 0.000 1.420 4 E CB -2.545 27.150 29.700 -0.009 0.000 0.963 4 E HN 2.664 nan 8.360 nan 0.000 0.328 5 G N 0.616 109.429 108.800 0.022 0.000 2.144 5 G HA2 0.056 4.014 3.960 -0.003 0.000 0.218 5 G HA3 0.056 4.014 3.960 -0.003 0.000 0.218 5 G C 0.283 175.213 174.900 0.050 0.000 0.988 5 G CA 0.938 46.058 45.100 0.034 0.000 0.659 5 G HN 2.076 nan 8.290 nan 0.000 0.522 6 K N -1.198 119.234 120.400 0.053 0.000 2.617 6 K HA 0.765 5.084 4.320 -0.003 0.000 0.293 6 K C -1.609 175.024 176.600 0.055 0.000 1.034 6 K CA -1.265 55.063 56.287 0.069 0.000 0.884 6 K CB 1.101 33.633 32.500 0.054 0.000 1.541 6 K HN 0.289 nan 8.250 nan 0.000 0.409 7 L N 1.946 123.204 121.223 0.058 0.000 2.377 7 L HA 0.376 4.714 4.340 -0.003 0.000 0.270 7 L C -0.742 176.125 176.870 -0.005 0.000 0.991 7 L CA -1.160 53.677 54.840 -0.004 0.000 0.851 7 L CB 1.908 43.934 42.059 -0.056 0.000 1.218 7 L HN 0.501 nan 8.230 nan 0.000 0.420 8 V N 5.904 125.806 119.914 -0.019 0.000 2.432 8 V HA 0.540 4.658 4.120 -0.003 0.000 0.275 8 V C -0.138 175.957 176.094 0.002 0.000 1.043 8 V CA -0.055 62.257 62.300 0.020 0.000 0.925 8 V CB 1.165 33.002 31.823 0.023 0.000 0.985 8 V HN 0.556 nan 8.190 nan 0.000 0.466 9 I N 6.832 127.472 120.570 0.117 0.000 2.509 9 I HA 0.491 4.659 4.170 -0.003 0.000 0.293 9 I C -1.078 175.316 176.117 0.462 0.000 1.020 9 I CA -0.515 60.895 61.300 0.183 0.000 1.088 9 I CB 1.977 40.059 38.000 0.136 0.000 1.267 9 I HN 0.552 nan 8.210 nan 0.000 0.430 10 W N 6.676 128.062 121.300 0.143 0.000 2.606 10 W HA 0.780 5.438 4.660 -0.003 0.000 0.332 10 W C -0.409 176.268 176.519 0.263 0.000 1.052 10 W CA -1.024 56.415 57.345 0.156 0.000 1.223 10 W CB 1.451 30.981 29.460 0.116 0.000 1.383 10 W HN 0.229 nan 8.180 nan 0.000 0.524 11 I N 2.416 123.233 120.570 0.413 0.000 2.984 11 I HA 0.274 4.442 4.170 -0.003 0.000 0.303 11 I C -0.662 175.634 176.117 0.299 0.000 1.381 11 I CA -0.765 60.761 61.300 0.376 0.000 0.988 11 I CB 1.748 39.868 38.000 0.201 0.000 1.307 11 I HN 0.237 nan 8.210 nan 0.000 0.460 12 N N 2.808 121.704 118.700 0.327 0.000 2.508 12 N HA 0.246 4.985 4.740 -0.003 0.000 0.264 12 N C 0.944 176.539 175.510 0.142 0.000 1.216 12 N CA 1.050 54.269 53.050 0.280 0.000 0.943 12 N CB 1.689 40.281 38.487 0.174 0.000 1.113 12 N HN 0.772 nan 8.380 nan 0.000 0.447 13 G N 1.189 110.059 108.800 0.117 0.000 2.450 13 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.220 13 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.220 13 G C 0.773 175.750 174.900 0.128 0.000 1.130 13 G CA 1.111 46.240 45.100 0.049 0.000 0.760 13 G HN 0.810 nan 8.290 nan 0.000 0.557 14 D N 0.057 120.516 120.400 0.097 0.000 2.363 14 D HA 0.023 4.661 4.640 -0.003 0.000 0.226 14 D C 0.965 177.302 176.300 0.062 0.000 1.020 14 D CA 0.322 54.367 54.000 0.074 0.000 0.892 14 D CB 0.063 40.883 40.800 0.032 0.000 0.900 14 D HN 0.120 nan 8.370 nan 0.000 0.531 15 K N 0.215 120.668 120.400 0.089 0.000 2.148 15 K HA 0.468 4.786 4.320 -0.003 0.000 0.239 15 K C 0.920 177.546 176.600 0.043 0.000 1.018 15 K CA -0.581 55.737 56.287 0.052 0.000 0.923 15 K CB 0.559 33.081 32.500 0.038 0.000 1.117 15 K HN 0.043 nan 8.250 nan 0.000 0.477 16 G N 1.756 110.539 108.800 -0.028 0.000 3.101 16 G HA2 0.100 4.059 3.960 -0.003 0.000 0.272 16 G HA3 0.100 4.059 3.960 -0.003 0.000 0.272 16 G C 0.746 175.578 174.900 -0.114 0.000 0.801 16 G CA -0.176 44.857 45.100 -0.111 0.000 1.978 16 G HN 0.624 nan 8.290 nan 0.000 0.591 17 Y N -0.309 119.930 120.300 -0.101 0.000 2.314 17 Y HA -0.016 4.532 4.550 -0.003 0.000 0.293 17 Y C 2.085 177.957 175.900 -0.046 0.000 1.129 17 Y CA 0.987 59.033 58.100 -0.090 0.000 1.201 17 Y CB -0.402 37.989 38.460 -0.115 0.000 0.999 17 Y HN 0.372 nan 8.280 nan 0.000 0.541 18 N N 0.746 119.188 118.700 -0.430 0.000 2.188 18 N HA -0.080 4.658 4.740 -0.003 0.000 0.184 18 N C 2.142 177.597 175.510 -0.093 0.000 1.018 18 N CA 0.996 53.916 53.050 -0.216 0.000 0.858 18 N CB -0.434 37.865 38.487 -0.313 0.000 0.989 18 N HN 0.564 nan 8.380 nan 0.000 0.426 19 G N 0.945 109.679 108.800 -0.111 0.000 2.422 19 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.218 19 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.218 19 G C 1.419 176.314 174.900 -0.009 0.000 1.140 19 G CA 0.290 45.359 45.100 -0.051 0.000 0.775 19 G HN 0.122 nan 8.290 nan 0.000 0.545 20 L N 1.299 122.521 121.223 -0.001 0.000 2.072 20 L HA 0.268 4.607 4.340 -0.003 0.000 0.205 20 L C 3.051 179.991 176.870 0.116 0.000 1.079 20 L CA 1.765 56.635 54.840 0.049 0.000 0.752 20 L CB -0.755 41.303 42.059 -0.002 0.000 0.906 20 L HN 0.222 nan 8.230 nan 0.000 0.436 21 A N -0.636 122.247 122.820 0.106 0.000 1.986 21 A HA -0.201 4.118 4.320 -0.003 0.000 0.220 21 A C 2.055 179.704 177.584 0.107 0.000 1.171 21 A CA 1.739 53.851 52.037 0.126 0.000 0.640 21 A CB -0.491 18.580 19.000 0.119 0.000 0.811 21 A HN 0.560 nan 8.150 nan 0.000 0.451 22 E N 0.026 120.269 120.200 0.072 0.000 2.077 22 E HA -0.120 4.228 4.350 -0.003 0.000 0.193 22 E C 2.114 178.753 176.600 0.066 0.000 0.989 22 E CA 1.503 57.937 56.400 0.056 0.000 0.800 22 E CB -0.825 28.892 29.700 0.029 0.000 0.746 22 E HN 0.474 nan 8.360 nan 0.000 0.452 23 V N 0.926 120.883 119.914 0.071 0.000 2.667 23 V HA -0.067 4.052 4.120 -0.003 0.000 0.252 23 V C 2.351 178.475 176.094 0.050 0.000 1.065 23 V CA 1.622 63.945 62.300 0.038 0.000 1.083 23 V CB -0.985 30.850 31.823 0.020 0.000 0.692 23 V HN 0.294 nan 8.190 nan 0.000 0.468 24 G N 0.162 109.078 108.800 0.194 0.000 2.448 24 G HA2 -0.167 3.792 3.960 -0.003 0.000 0.218 24 G HA3 -0.167 3.792 3.960 -0.003 0.000 0.218 24 G C 1.788 176.810 174.900 0.204 0.000 1.135 24 G CA 1.100 46.372 45.100 0.286 0.000 0.784 24 G HN 0.572 nan 8.290 nan 0.000 0.543 25 K N 0.926 121.407 120.400 0.134 0.000 2.116 25 K HA 0.147 4.466 4.320 -0.003 0.000 0.203 25 K C 2.213 178.856 176.600 0.072 0.000 1.052 25 K CA 1.733 58.077 56.287 0.096 0.000 0.952 25 K CB -0.475 32.069 32.500 0.073 0.000 0.729 25 K HN 0.444 nan 8.250 nan 0.000 0.446 26 K N -0.703 119.740 120.400 0.072 0.000 2.288 26 K HA 0.077 4.395 4.320 -0.003 0.000 0.201 26 K C 1.682 178.307 176.600 0.041 0.000 1.048 26 K CA 1.001 57.329 56.287 0.068 0.000 0.956 26 K CB -0.380 32.174 32.500 0.089 0.000 0.746 26 K HN 0.335 nan 8.250 nan 0.000 0.461 27 F N 1.531 121.359 119.950 -0.203 0.000 2.187 27 F HA 0.049 4.574 4.527 -0.003 0.000 0.295 27 F C 2.096 177.760 175.800 -0.228 0.000 1.091 27 F CA 1.466 59.189 58.000 -0.462 0.000 1.308 27 F CB -0.129 38.543 39.000 -0.546 0.000 1.030 27 F HN 0.195 nan 8.300 nan 0.000 0.487 28 E N 0.318 120.521 120.200 0.005 0.000 2.085 28 E HA -0.294 4.055 4.350 -0.003 0.000 0.194 28 E C 2.111 178.661 176.600 -0.083 0.000 0.994 28 E CA 1.350 57.739 56.400 -0.018 0.000 0.801 28 E CB -0.174 29.567 29.700 0.068 0.000 0.743 28 E HN 0.353 nan 8.360 nan 0.000 0.453 29 K N -0.258 120.105 120.400 -0.062 0.000 2.366 29 K HA -0.093 4.226 4.320 -0.003 0.000 0.198 29 K C 0.575 177.131 176.600 -0.075 0.000 1.044 29 K CA 1.221 57.480 56.287 -0.047 0.000 0.973 29 K CB 0.307 32.800 32.500 -0.011 0.000 0.767 29 K HN 0.055 nan 8.250 nan 0.000 0.475 30 D N -1.520 118.795 120.400 -0.141 0.000 2.392 30 D HA 0.019 4.657 4.640 -0.003 0.000 0.206 30 D C 0.706 176.885 176.300 -0.202 0.000 1.046 30 D CA 0.725 54.651 54.000 -0.125 0.000 0.865 30 D CB 0.976 41.767 40.800 -0.016 0.000 0.969 30 D HN 0.112 nan 8.370 nan 0.000 0.509 31 T N -2.498 111.858 114.554 -0.330 0.000 2.980 31 T HA 0.353 4.702 4.350 -0.003 0.000 0.252 31 T C 1.435 176.027 174.700 -0.181 0.000 0.962 31 T CA 0.174 62.094 62.100 -0.299 0.000 0.932 31 T CB 1.453 70.010 68.868 -0.517 0.000 1.188 31 T HN 0.097 nan 8.240 nan 0.000 0.500 32 G N 2.236 110.938 108.800 -0.163 0.000 2.164 32 G HA2 -0.143 3.816 3.960 -0.003 0.000 0.212 32 G HA3 -0.143 3.816 3.960 -0.003 0.000 0.212 32 G C -0.270 174.605 174.900 -0.042 0.000 1.031 32 G CA -0.534 44.520 45.100 -0.076 0.000 0.730 32 G HN 0.450 nan 8.290 nan 0.000 0.501 33 I N 1.501 122.044 120.570 -0.045 0.000 2.354 33 I HA 0.291 4.459 4.170 -0.003 0.000 0.286 33 I C 0.701 176.901 176.117 0.138 0.000 1.007 33 I CA -1.507 59.836 61.300 0.072 0.000 1.167 33 I CB 1.423 39.532 38.000 0.181 0.000 1.320 33 I HN 0.302 nan 8.210 nan 0.000 0.458 34 K N 6.643 127.108 120.400 0.108 0.000 2.412 34 K HA 0.246 4.564 4.320 -0.003 0.000 0.284 34 K C -0.939 175.748 176.600 0.145 0.000 1.046 34 K CA -0.121 56.234 56.287 0.113 0.000 0.999 34 K CB 1.042 33.589 32.500 0.078 0.000 0.941 34 K HN 0.295 nan 8.250 nan 0.000 0.474 35 V N 4.352 124.370 119.914 0.173 0.000 2.334 35 V HA 0.157 4.275 4.120 -0.003 0.000 0.281 35 V C -0.145 176.034 176.094 0.142 0.000 1.016 35 V CA -0.735 61.671 62.300 0.176 0.000 0.832 35 V CB 1.260 33.248 31.823 0.274 0.000 0.999 35 V HN 0.818 nan 8.190 nan 0.000 0.439 36 T N 4.549 119.172 114.554 0.115 0.000 2.799 36 T HA 0.566 4.914 4.350 -0.003 0.000 0.286 36 T C -0.178 174.607 174.700 0.141 0.000 0.973 36 T CA -0.390 61.783 62.100 0.122 0.000 1.035 36 T CB 1.679 70.613 68.868 0.110 0.000 0.932 36 T HN 0.321 nan 8.240 nan 0.000 0.469 37 V N 4.483 124.493 119.914 0.159 0.000 2.407 37 V HA 0.394 4.513 4.120 -0.003 0.000 0.291 37 V C -0.041 176.163 176.094 0.182 0.000 1.018 37 V CA -0.843 61.569 62.300 0.187 0.000 0.842 37 V CB 1.222 33.158 31.823 0.189 0.000 0.996 37 V HN 0.963 nan 8.190 nan 0.000 0.426 38 E N 3.225 123.528 120.200 0.173 0.000 2.277 38 E HA 0.639 4.987 4.350 -0.003 0.000 0.266 38 E C -1.037 175.521 176.600 -0.070 0.000 0.901 38 E CA -0.933 55.474 56.400 0.013 0.000 0.782 38 E CB 1.940 31.597 29.700 -0.071 0.000 1.228 38 E HN 0.918 nan 8.360 nan 0.000 0.424 39 H N -0.966 117.915 119.070 -0.314 0.000 2.317 39 H HA 0.368 4.922 4.556 -0.003 0.000 0.231 39 H C -2.485 172.639 175.328 -0.340 0.000 1.442 39 H CA -2.319 53.528 56.048 -0.334 0.000 1.336 39 H CB -0.201 29.263 29.762 -0.498 0.000 1.533 39 H HN 0.268 nan 8.280 nan 0.000 0.522 40 P HA -0.031 nan 4.420 nan 0.000 0.268 40 P C 0.061 177.183 177.300 -0.297 0.000 1.205 40 P CA -0.024 62.763 63.100 -0.522 0.000 0.771 40 P CB 1.161 32.334 31.700 -0.877 0.000 0.858 41 D N 2.405 122.675 120.400 -0.217 0.000 2.424 41 D HA 0.000 4.639 4.640 -0.003 0.000 0.244 41 D C 0.326 176.563 176.300 -0.104 0.000 1.134 41 D CA 0.223 54.158 54.000 -0.108 0.000 0.881 41 D CB 0.258 41.008 40.800 -0.083 0.000 1.191 41 D HN 0.110 nan 8.370 nan 0.000 0.445 42 K N 1.714 122.088 120.400 -0.043 0.000 3.156 42 K HA -0.191 4.127 4.320 -0.003 0.000 0.266 42 K C 1.075 177.610 176.600 -0.108 0.000 0.966 42 K CA 0.484 56.741 56.287 -0.050 0.000 0.719 42 K CB -1.743 30.737 32.500 -0.033 0.000 1.333 42 K HN 0.497 nan 8.250 nan 0.000 0.468 43 L N -0.870 120.264 121.223 -0.150 0.000 2.217 43 L HA -0.002 4.337 4.340 -0.003 0.000 0.211 43 L C 2.011 178.813 176.870 -0.114 0.000 1.107 43 L CA 1.692 56.445 54.840 -0.145 0.000 0.783 43 L CB -0.400 41.572 42.059 -0.146 0.000 0.919 43 L HN 0.365 nan 8.230 nan 0.000 0.442 44 E N 0.473 120.421 120.200 -0.420 0.000 2.333 44 E HA -0.269 4.080 4.350 -0.003 0.000 0.198 44 E C 1.384 177.931 176.600 -0.088 0.000 1.007 44 E CA 1.497 57.625 56.400 -0.453 0.000 0.845 44 E CB -0.097 29.031 29.700 -0.953 0.000 0.766 44 E HN 0.666 nan 8.360 nan 0.000 0.507 45 E N 0.839 121.002 120.200 -0.061 0.000 2.251 45 E HA 0.095 4.444 4.350 -0.003 0.000 0.194 45 E C 1.745 178.364 176.600 0.033 0.000 0.964 45 E CA 0.628 57.030 56.400 0.003 0.000 0.868 45 E CB 0.214 29.906 29.700 -0.013 0.000 0.828 45 E HN 0.223 nan 8.360 nan 0.000 0.481 46 K N -0.409 120.023 120.400 0.054 0.000 2.057 46 K HA -0.100 4.218 4.320 -0.003 0.000 0.206 46 K C 1.942 178.649 176.600 0.179 0.000 1.050 46 K CA 1.098 57.455 56.287 0.116 0.000 0.935 46 K CB -0.248 32.318 32.500 0.111 0.000 0.715 46 K HN 0.097 nan 8.250 nan 0.000 0.439 47 F N 2.407 122.403 119.950 0.077 0.000 2.095 47 F HA -0.138 4.388 4.527 -0.002 0.000 0.298 47 F C -1.170 174.477 175.800 -0.256 0.000 1.104 47 F CA 1.199 59.121 58.000 -0.130 0.000 1.232 47 F CB -0.943 37.857 39.000 -0.334 0.000 0.987 47 F HN -0.029 nan 8.300 nan 0.000 0.475 48 P HA -0.238 nan 4.420 nan 0.000 0.216 48 P C 1.410 178.577 177.300 -0.221 0.000 1.157 48 P CA 2.109 65.115 63.100 -0.156 0.000 0.880 48 P CB -0.067 31.642 31.700 0.016 0.000 0.791 49 Q N -0.858 118.850 119.800 -0.153 0.000 2.049 49 Q HA -0.102 4.236 4.340 -0.003 0.000 0.198 49 Q C 2.094 177.975 176.000 -0.197 0.000 0.971 49 Q CA 1.611 57.333 55.803 -0.136 0.000 0.833 49 Q CB -0.933 27.763 28.738 -0.069 0.000 0.896 49 Q HN 0.187 nan 8.270 nan 0.000 0.434 50 V N -2.518 117.253 119.914 -0.238 0.000 2.488 50 V HA 0.037 4.156 4.120 -0.003 0.000 0.246 50 V C 1.996 177.846 176.094 -0.407 0.000 1.046 50 V CA 1.453 63.598 62.300 -0.258 0.000 1.053 50 V CB -1.168 30.552 31.823 -0.173 0.000 0.679 50 V HN 0.260 nan 8.190 nan 0.000 0.458 51 A N 0.614 123.016 122.820 -0.696 0.000 2.066 51 A HA 0.279 4.598 4.320 -0.003 0.000 0.218 51 A C 2.359 179.663 177.584 -0.468 0.000 1.157 51 A CA 1.604 53.180 52.037 -0.768 0.000 0.670 51 A CB -0.765 17.349 19.000 -1.478 0.000 0.804 51 A HN 0.898 nan 8.150 nan 0.000 0.453 52 A N -0.206 122.387 122.820 -0.377 0.000 2.067 52 A HA 0.001 4.319 4.320 -0.003 0.000 0.219 52 A C 2.057 179.530 177.584 -0.185 0.000 1.158 52 A CA 1.918 53.813 52.037 -0.238 0.000 0.661 52 A CB -0.821 18.068 19.000 -0.185 0.000 0.801 52 A HN 0.705 nan 8.150 nan 0.000 0.452 53 T N -5.088 109.350 114.554 -0.192 0.000 3.145 53 T HA 0.441 4.790 4.350 -0.003 0.000 0.255 53 T C 1.273 175.884 174.700 -0.148 0.000 1.039 53 T CA 0.938 62.951 62.100 -0.145 0.000 0.928 53 T CB 0.217 69.012 68.868 -0.122 0.000 1.029 53 T HN 1.548 nan 8.240 nan 0.000 0.554 54 G N 1.111 109.800 108.800 -0.185 0.000 2.179 54 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.260 54 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.260 54 G C -0.205 174.584 174.900 -0.186 0.000 0.977 54 G CA 0.188 45.185 45.100 -0.173 0.000 0.641 54 G HN 0.585 nan 8.290 nan 0.000 0.533 55 D N 0.074 120.349 120.400 -0.208 0.000 2.539 55 D HA 0.651 5.289 4.640 -0.003 0.000 0.276 55 D C 1.077 177.195 176.300 -0.303 0.000 1.206 55 D CA 1.130 55.010 54.000 -0.199 0.000 1.081 55 D CB 0.518 41.233 40.800 -0.141 0.000 1.142 55 D HN 1.397 nan 8.370 nan 0.000 0.595 56 G N -0.462 108.161 108.800 -0.296 0.000 2.610 56 G HA2 -0.062 3.897 3.960 -0.003 0.000 0.304 56 G HA3 -0.062 3.897 3.960 -0.003 0.000 0.304 56 G C -2.800 171.776 174.900 -0.539 0.000 1.309 56 G CA -0.772 44.014 45.100 -0.524 0.000 0.906 56 G HN 0.463 nan 8.290 nan 0.000 0.521 57 P HA 0.355 nan 4.420 nan 0.000 0.276 57 P C -0.068 177.032 177.300 -0.334 0.000 1.252 57 P CA -0.160 62.561 63.100 -0.632 0.000 0.802 57 P CB 0.923 32.022 31.700 -1.002 0.000 1.035 58 D N -0.175 120.090 120.400 -0.225 0.000 2.123 58 D HA 0.026 4.664 4.640 -0.003 0.000 0.200 58 D C 0.996 177.191 176.300 -0.175 0.000 0.976 58 D CA 1.320 55.221 54.000 -0.166 0.000 0.831 58 D CB 0.054 40.778 40.800 -0.126 0.000 0.974 58 D HN 0.477 nan 8.370 nan 0.000 0.469 59 I N -2.429 118.031 120.570 -0.184 0.000 2.934 59 I HA 0.578 4.747 4.170 -0.003 0.000 0.306 59 I C -1.250 174.778 176.117 -0.148 0.000 1.110 59 I CA -1.267 59.913 61.300 -0.200 0.000 1.019 59 I CB 3.116 40.977 38.000 -0.232 0.000 1.227 59 I HN -0.259 nan 8.210 nan 0.000 0.434 60 I N 3.220 123.666 120.570 -0.205 0.000 2.534 60 I HA 0.493 4.662 4.170 -0.003 0.000 0.288 60 I C -1.839 174.329 176.117 0.084 0.000 1.077 60 I CA -0.392 60.886 61.300 -0.036 0.000 1.051 60 I CB 1.852 39.648 38.000 -0.340 0.000 1.234 60 I HN 0.535 nan 8.210 nan 0.000 0.425 61 F N 8.072 128.205 119.950 0.305 0.000 2.361 61 F HA 0.498 5.023 4.527 -0.003 0.000 0.364 61 F C -0.451 175.622 175.800 0.455 0.000 1.120 61 F CA -0.100 58.098 58.000 0.329 0.000 1.102 61 F CB 0.923 40.058 39.000 0.224 0.000 1.183 61 F HN 0.401 nan 8.300 nan 0.000 0.476 62 W N 2.112 123.565 121.300 0.256 0.000 3.025 62 W HA 0.663 5.322 4.660 -0.002 0.000 0.343 62 W C -1.120 175.303 176.519 -0.160 0.000 1.246 62 W CA -1.414 56.005 57.345 0.123 0.000 1.178 62 W CB 1.765 31.386 29.460 0.269 0.000 1.463 62 W HN 0.497 nan 8.180 nan 0.000 0.578 63 A N 1.283 123.850 122.820 -0.422 0.000 2.561 63 A HA -0.050 4.269 4.320 -0.003 0.000 0.234 63 A C 0.955 178.360 177.584 -0.299 0.000 1.055 63 A CA 1.238 53.105 52.037 -0.284 0.000 0.756 63 A CB -0.199 18.614 19.000 -0.312 0.000 0.986 63 A HN 0.817 nan 8.150 nan 0.000 0.505 64 H N 0.652 119.505 119.070 -0.362 0.000 2.489 64 H HA -0.127 4.428 4.556 -0.002 0.000 0.293 64 H C 1.163 176.372 175.328 -0.198 0.000 1.066 64 H CA 1.336 57.136 56.048 -0.412 0.000 1.305 64 H CB 0.021 29.662 29.762 -0.201 0.000 1.386 64 H HN 0.734 nan 8.280 nan 0.000 0.551 65 D N 0.757 120.630 120.400 -0.878 0.000 2.178 65 D HA -0.180 4.459 4.640 -0.003 0.000 0.202 65 D C 2.095 178.232 176.300 -0.273 0.000 0.974 65 D CA 0.711 54.341 54.000 -0.618 0.000 0.841 65 D CB -0.308 40.175 40.800 -0.530 0.000 0.953 65 D HN 0.272 nan 8.370 nan 0.000 0.478 66 R N -0.422 119.977 120.500 -0.169 0.000 2.148 66 R HA 0.028 4.366 4.340 -0.003 0.000 0.223 66 R C 1.850 177.872 176.300 -0.462 0.000 1.088 66 R CA 0.381 56.345 56.100 -0.225 0.000 0.985 66 R CB -0.791 29.480 30.300 -0.048 0.000 0.880 66 R HN 0.087 nan 8.270 nan 0.000 0.451 67 F N -0.510 119.169 119.950 -0.451 0.000 2.365 67 F HA 0.122 4.648 4.527 -0.002 0.000 0.300 67 F C 2.229 177.854 175.800 -0.292 0.000 1.090 67 F CA 0.972 58.766 58.000 -0.343 0.000 1.408 67 F CB -1.128 37.838 39.000 -0.057 0.000 1.060 67 F HN 0.172 nan 8.300 nan 0.000 0.534 68 G N 0.085 108.851 108.800 -0.056 0.000 2.476 68 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.218 68 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.218 68 G C 2.106 176.831 174.900 -0.291 0.000 1.164 68 G CA 0.987 46.031 45.100 -0.093 0.000 0.768 68 G HN 0.487 nan 8.290 nan 0.000 0.560 69 G N -0.456 108.204 108.800 -0.233 0.000 2.408 69 G HA2 -0.127 3.832 3.960 -0.003 0.000 0.217 69 G HA3 -0.127 3.832 3.960 -0.003 0.000 0.217 69 G C 1.633 176.505 174.900 -0.046 0.000 1.150 69 G CA 1.027 46.035 45.100 -0.153 0.000 0.776 69 G HN 0.394 nan 8.290 nan 0.000 0.542 70 Y N 1.222 121.445 120.300 -0.128 0.000 2.163 70 Y HA 0.105 4.654 4.550 -0.003 0.000 0.288 70 Y C 3.118 178.889 175.900 -0.215 0.000 1.136 70 Y CA 0.064 58.088 58.100 -0.127 0.000 1.147 70 Y CB -1.259 37.089 38.460 -0.186 0.000 0.987 70 Y HN 0.252 nan 8.280 nan 0.000 0.509 71 A N -0.231 122.480 122.820 -0.181 0.000 1.933 71 A HA -0.241 4.077 4.320 -0.003 0.000 0.218 71 A C 2.256 179.594 177.584 -0.411 0.000 1.175 71 A CA 1.778 53.616 52.037 -0.331 0.000 0.628 71 A CB -0.755 17.959 19.000 -0.477 0.000 0.814 71 A HN 0.537 nan 8.150 nan 0.000 0.444 72 Q N -0.483 118.992 119.800 -0.542 0.000 2.245 72 Q HA -0.044 4.294 4.340 -0.003 0.000 0.201 72 Q C 1.493 177.427 176.000 -0.109 0.000 0.955 72 Q CA 1.213 56.839 55.803 -0.295 0.000 0.870 72 Q CB 0.014 28.638 28.738 -0.190 0.000 0.945 72 Q HN 0.597 nan 8.270 nan 0.000 0.461 73 S N -0.800 114.845 115.700 -0.092 0.000 2.603 73 S HA 0.110 4.579 4.470 -0.003 0.000 0.220 73 S C 0.932 175.495 174.600 -0.061 0.000 0.967 73 S CA 0.580 58.750 58.200 -0.050 0.000 0.920 73 S CB 0.433 63.621 63.200 -0.019 0.000 0.773 73 S HN 0.664 nan 8.310 nan 0.000 0.529 74 G N 1.185 109.943 108.800 -0.071 0.000 2.176 74 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.252 74 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.252 74 G C 0.450 175.306 174.900 -0.074 0.000 1.024 74 G CA 0.092 45.154 45.100 -0.064 0.000 0.755 74 G HN 0.426 nan 8.290 nan 0.000 0.507 75 L N -0.754 120.428 121.223 -0.068 0.000 2.509 75 L HA 0.482 4.821 4.340 -0.003 0.000 0.222 75 L C 1.340 178.180 176.870 -0.050 0.000 1.123 75 L CA 0.788 55.585 54.840 -0.071 0.000 0.856 75 L CB -0.107 41.934 42.059 -0.028 0.000 0.985 75 L HN 0.405 nan 8.230 nan 0.000 0.456 76 L N -0.733 120.444 121.223 -0.076 0.000 2.365 76 L HA 0.621 4.959 4.340 -0.003 0.000 0.273 76 L C 0.169 176.987 176.870 -0.087 0.000 1.000 76 L CA -0.654 54.117 54.840 -0.114 0.000 0.819 76 L CB 1.698 43.650 42.059 -0.178 0.000 1.284 76 L HN -0.107 nan 8.230 nan 0.000 0.418 77 A N 2.105 124.871 122.820 -0.091 0.000 2.371 77 A HA 0.252 4.571 4.320 -0.003 0.000 0.257 77 A C -0.047 177.504 177.584 -0.056 0.000 1.089 77 A CA -0.289 51.709 52.037 -0.065 0.000 0.794 77 A CB 0.484 19.446 19.000 -0.063 0.000 1.029 77 A HN 0.780 nan 8.150 nan 0.000 0.488 78 E N 2.167 122.351 120.200 -0.027 0.000 2.223 78 E HA 0.358 4.706 4.350 -0.003 0.000 0.282 78 E C -0.148 176.447 176.600 -0.008 0.000 1.046 78 E CA -0.405 55.990 56.400 -0.008 0.000 0.857 78 E CB 0.247 29.954 29.700 0.011 0.000 1.055 78 E HN 0.556 nan 8.360 nan 0.000 0.409 79 I N 1.798 122.355 120.570 -0.021 0.000 2.823 79 I HA 0.268 4.437 4.170 -0.003 0.000 0.290 79 I C 0.127 176.292 176.117 0.080 0.000 1.091 79 I CA -0.522 60.782 61.300 0.006 0.000 1.365 79 I CB 1.262 39.194 38.000 -0.115 0.000 1.427 79 I HN 0.386 nan 8.210 nan 0.000 0.583 80 T N 0.955 115.597 114.554 0.146 0.000 3.504 80 T HA 0.424 4.773 4.350 -0.003 0.000 0.286 80 T C -2.456 172.342 174.700 0.164 0.000 1.530 80 T CA -1.228 60.941 62.100 0.114 0.000 1.652 80 T CB -0.106 68.808 68.868 0.076 0.000 0.895 80 T HN 0.551 nan 8.240 nan 0.000 0.674 81 P HA 0.264 nan 4.420 nan 0.000 0.281 81 P C -0.072 177.287 177.300 0.097 0.000 1.252 81 P CA -0.158 63.095 63.100 0.255 0.000 0.778 81 P CB 0.984 32.892 31.700 0.347 0.000 0.895 82 D N 2.534 123.007 120.400 0.122 0.000 2.354 82 D HA -0.058 4.581 4.640 -0.003 0.000 0.238 82 D C 0.987 177.302 176.300 0.026 0.000 1.250 82 D CA -0.237 53.798 54.000 0.058 0.000 0.911 82 D CB 1.121 41.957 40.800 0.061 0.000 1.163 82 D HN 0.286 nan 8.370 nan 0.000 0.456 83 K N 0.174 120.569 120.400 -0.008 0.000 2.147 83 K HA -0.163 4.156 4.320 -0.003 0.000 0.205 83 K C 1.907 178.513 176.600 0.009 0.000 1.049 83 K CA 1.170 57.436 56.287 -0.036 0.000 0.936 83 K CB -0.389 32.095 32.500 -0.027 0.000 0.722 83 K HN 0.545 nan 8.250 nan 0.000 0.446 84 A N 0.863 123.716 122.820 0.056 0.000 1.877 84 A HA -0.188 4.131 4.320 -0.003 0.000 0.216 84 A C 1.935 179.620 177.584 0.167 0.000 1.186 84 A CA 1.341 53.432 52.037 0.090 0.000 0.620 84 A CB -0.754 18.295 19.000 0.082 0.000 0.822 84 A HN 0.465 nan 8.150 nan 0.000 0.443 85 F N 0.766 120.726 119.950 0.016 0.000 2.259 85 F HA -0.074 4.452 4.527 -0.003 0.000 0.298 85 F C 2.327 178.214 175.800 0.145 0.000 1.088 85 F CA 1.556 59.587 58.000 0.050 0.000 1.358 85 F CB -0.573 38.444 39.000 0.027 0.000 1.040 85 F HN 0.342 nan 8.300 nan 0.000 0.505 86 Q N -0.228 119.549 119.800 -0.040 0.000 2.124 86 Q HA -0.203 4.136 4.340 -0.003 0.000 0.202 86 Q C 1.514 177.611 176.000 0.161 0.000 0.977 86 Q CA 1.645 57.395 55.803 -0.087 0.000 0.850 86 Q CB -0.271 28.204 28.738 -0.439 0.000 0.901 86 Q HN 0.332 nan 8.270 nan 0.000 0.429 87 D N 0.113 120.558 120.400 0.075 0.000 2.350 87 D HA -0.083 4.555 4.640 -0.003 0.000 0.216 87 D C 1.436 177.780 176.300 0.073 0.000 0.968 87 D CA 0.697 54.748 54.000 0.086 0.000 0.894 87 D CB 0.112 40.948 40.800 0.060 0.000 0.909 87 D HN 0.085 nan 8.370 nan 0.000 0.520 88 K N -0.115 120.318 120.400 0.055 0.000 2.217 88 K HA 0.050 4.368 4.320 -0.003 0.000 0.202 88 K C 1.012 177.549 176.600 -0.106 0.000 1.051 88 K CA 0.360 56.657 56.287 0.017 0.000 0.952 88 K CB 0.413 32.983 32.500 0.116 0.000 0.736 88 K HN 0.224 nan 8.250 nan 0.000 0.453 89 L N 0.426 121.560 121.223 -0.147 0.000 2.358 89 L HA 0.270 4.608 4.340 -0.003 0.000 0.268 89 L C -0.106 176.623 176.870 -0.234 0.000 1.032 89 L CA -1.291 53.337 54.840 -0.353 0.000 0.805 89 L CB 0.262 41.956 42.059 -0.608 0.000 1.253 89 L HN -0.095 nan 8.230 nan 0.000 0.452 90 Y N 1.242 121.314 120.300 -0.380 0.000 2.544 90 Y HA 0.065 4.614 4.550 -0.003 0.000 0.330 90 Y C -1.446 174.211 175.900 -0.404 0.000 1.136 90 Y CA -2.171 55.658 58.100 -0.451 0.000 1.417 90 Y CB -0.172 37.791 38.460 -0.830 0.000 1.229 90 Y HN 0.374 nan 8.280 nan 0.000 0.532 91 P HA -0.218 nan 4.420 nan 0.000 0.218 91 P C 1.468 178.849 177.300 0.134 0.000 1.148 91 P CA 1.466 64.668 63.100 0.170 0.000 0.822 91 P CB -0.128 31.654 31.700 0.136 0.000 0.784 92 F N 0.161 120.156 119.950 0.075 0.000 2.365 92 F HA -0.074 4.451 4.527 -0.003 0.000 0.300 92 F C 1.675 177.469 175.800 -0.010 0.000 1.090 92 F CA 1.540 59.545 58.000 0.010 0.000 1.408 92 F CB -2.407 36.576 39.000 -0.028 0.000 1.060 92 F HN -0.100 nan 8.300 nan 0.000 0.534 93 T N -3.788 110.639 114.554 -0.212 0.000 2.951 93 T HA -0.175 4.174 4.350 -0.003 0.000 0.268 93 T C 1.597 176.215 174.700 -0.136 0.000 1.073 93 T CA 0.998 62.983 62.100 -0.192 0.000 1.134 93 T CB -1.228 67.330 68.868 -0.518 0.000 0.884 93 T HN 0.552 nan 8.240 nan 0.000 0.479 94 W N 1.952 123.250 121.300 -0.003 0.000 2.467 94 W HA 0.095 4.753 4.660 -0.003 0.000 0.275 94 W C 1.537 178.096 176.519 0.067 0.000 1.239 94 W CA -0.020 57.338 57.345 0.022 0.000 1.266 94 W CB 0.012 29.470 29.460 -0.003 0.000 1.112 94 W HN 0.212 nan 8.180 nan 0.000 0.576 95 D N -0.216 120.349 120.400 0.275 0.000 2.363 95 D HA -0.033 4.605 4.640 -0.003 0.000 0.220 95 D C 1.917 178.377 176.300 0.267 0.000 0.994 95 D CA 0.971 55.105 54.000 0.224 0.000 0.890 95 D CB -0.252 40.551 40.800 0.005 0.000 0.906 95 D HN 0.156 nan 8.370 nan 0.000 0.530 96 A N 0.226 123.153 122.820 0.178 0.000 2.195 96 A HA 0.082 4.400 4.320 -0.003 0.000 0.210 96 A C 1.470 179.169 177.584 0.192 0.000 1.165 96 A CA 0.194 52.283 52.037 0.086 0.000 0.806 96 A CB 0.258 19.121 19.000 -0.229 0.000 0.847 96 A HN 0.152 nan 8.150 nan 0.000 0.482 97 V N -2.407 117.645 119.914 0.230 0.000 2.887 97 V HA 0.519 4.637 4.120 -0.003 0.000 0.370 97 V C -0.066 176.208 176.094 0.299 0.000 1.322 97 V CA -0.492 61.969 62.300 0.268 0.000 1.267 97 V CB -0.796 31.178 31.823 0.251 0.000 1.344 97 V HN 0.360 nan 8.190 nan 0.000 0.573 98 R N 0.657 121.334 120.500 0.294 0.000 2.483 98 R HA 0.514 4.852 4.340 -0.003 0.000 0.303 98 R C -2.188 174.258 176.300 0.244 0.000 0.987 98 R CA -0.665 55.585 56.100 0.249 0.000 0.881 98 R CB 1.941 32.376 30.300 0.225 0.000 1.177 98 R HN 0.482 nan 8.270 nan 0.000 0.451 99 Y N 4.993 125.351 120.300 0.096 0.000 2.345 99 Y HA 0.230 4.779 4.550 -0.003 0.000 0.331 99 Y C -0.502 175.414 175.900 0.026 0.000 0.959 99 Y CA -0.425 57.711 58.100 0.061 0.000 1.204 99 Y CB 1.136 39.635 38.460 0.064 0.000 1.135 99 Y HN 0.916 nan 8.280 nan 0.000 0.477 100 N N 3.805 122.342 118.700 -0.273 0.000 2.754 100 N HA -0.181 4.558 4.740 -0.003 0.000 0.248 100 N C 0.669 176.144 175.510 -0.058 0.000 1.093 100 N CA 1.414 54.357 53.050 -0.179 0.000 0.699 100 N CB -1.192 37.243 38.487 -0.087 0.000 1.016 100 N HN 1.204 nan 8.380 nan 0.000 0.552 101 G N -1.238 107.533 108.800 -0.048 0.000 2.168 101 G HA2 -0.378 3.581 3.960 -0.003 0.000 0.257 101 G HA3 -0.378 3.581 3.960 -0.003 0.000 0.257 101 G C -0.082 174.836 174.900 0.031 0.000 0.997 101 G CA 0.939 46.037 45.100 -0.004 0.000 0.708 101 G HN 0.523 nan 8.290 nan 0.000 0.520 102 K N -0.499 119.938 120.400 0.063 0.000 2.323 102 K HA 0.592 4.910 4.320 -0.003 0.000 0.259 102 K C -0.150 176.515 176.600 0.108 0.000 0.947 102 K CA -1.074 55.258 56.287 0.074 0.000 0.819 102 K CB 1.666 34.213 32.500 0.078 0.000 1.109 102 K HN 0.027 nan 8.250 nan 0.000 0.429 103 L N 4.272 125.548 121.223 0.088 0.000 2.410 103 L HA 0.131 4.469 4.340 -0.003 0.000 0.273 103 L C 0.445 177.378 176.870 0.106 0.000 1.144 103 L CA 0.487 55.401 54.840 0.125 0.000 0.863 103 L CB 0.378 42.490 42.059 0.088 0.000 1.140 103 L HN 0.634 nan 8.230 nan 0.000 0.463 104 I N 0.987 121.640 120.570 0.138 0.000 3.813 104 I HA 0.825 4.993 4.170 -0.003 0.000 0.323 104 I C 0.018 176.178 176.117 0.072 0.000 1.536 104 I CA -0.133 61.214 61.300 0.079 0.000 1.083 104 I CB 0.303 38.360 38.000 0.095 0.000 1.265 104 I HN 0.430 nan 8.210 nan 0.000 0.507 105 A N -0.084 122.776 122.820 0.067 0.000 2.571 105 A HA 0.663 4.981 4.320 -0.003 0.000 0.296 105 A C -2.095 175.534 177.584 0.076 0.000 1.005 105 A CA -0.552 51.512 52.037 0.045 0.000 0.682 105 A CB 0.417 19.640 19.000 0.372 0.000 1.292 105 A HN 0.089 nan 8.150 nan 0.000 0.420 106 Y N 0.624 121.029 120.300 0.174 0.000 2.326 106 Y HA 0.508 5.056 4.550 -0.003 0.000 0.337 106 Y C -2.276 173.599 175.900 -0.042 0.000 1.023 106 Y CA -2.515 55.648 58.100 0.106 0.000 1.143 106 Y CB 0.638 39.206 38.460 0.179 0.000 1.183 106 Y HN 0.365 nan 8.280 nan 0.000 0.485 107 P HA 0.073 nan 4.420 nan 0.000 0.268 107 P C 0.073 177.331 177.300 -0.071 0.000 1.204 107 P CA 0.286 63.287 63.100 -0.164 0.000 0.768 107 P CB 1.073 32.512 31.700 -0.435 0.000 0.842 108 I N 1.225 121.799 120.570 0.007 0.000 3.818 108 I HA 0.325 4.494 4.170 -0.003 0.000 0.242 108 I C 0.852 176.994 176.117 0.041 0.000 1.111 108 I CA 0.363 61.712 61.300 0.081 0.000 1.576 108 I CB -1.115 37.016 38.000 0.219 0.000 1.572 108 I HN 0.242 nan 8.210 nan 0.000 0.450 109 A N 1.127 123.976 122.820 0.048 0.000 2.401 109 A HA 0.712 5.031 4.320 -0.003 0.000 0.310 109 A C -0.938 176.677 177.584 0.053 0.000 1.075 109 A CA -0.361 51.707 52.037 0.052 0.000 0.746 109 A CB 1.863 20.899 19.000 0.061 0.000 1.277 109 A HN -0.044 nan 8.150 nan 0.000 0.425 110 V N 1.290 121.256 119.914 0.086 0.000 2.483 110 V HA 0.559 4.677 4.120 -0.003 0.000 0.295 110 V C -0.005 176.156 176.094 0.111 0.000 1.035 110 V CA -0.400 61.974 62.300 0.124 0.000 0.896 110 V CB 1.448 33.406 31.823 0.224 0.000 0.986 110 V HN 0.954 nan 8.190 nan 0.000 0.447 111 E N 2.300 122.570 120.200 0.118 0.000 2.256 111 E HA 0.779 5.127 4.350 -0.003 0.000 0.268 111 E C -1.039 175.668 176.600 0.179 0.000 0.877 111 E CA -0.507 55.977 56.400 0.140 0.000 0.757 111 E CB 2.071 31.870 29.700 0.165 0.000 1.183 111 E HN 0.928 nan 8.360 nan 0.000 0.418 112 A N 4.092 127.003 122.820 0.152 0.000 2.574 112 A HA 0.472 4.790 4.320 -0.003 0.000 0.297 112 A C -1.176 176.449 177.584 0.068 0.000 1.062 112 A CA -0.721 51.396 52.037 0.134 0.000 0.686 112 A CB 0.884 19.931 19.000 0.078 0.000 1.285 112 A HN 0.626 nan 8.150 nan 0.000 0.403 113 L N 1.430 122.671 121.223 0.029 0.000 2.483 113 L HA 0.376 4.714 4.340 -0.003 0.000 0.276 113 L C 0.635 177.494 176.870 -0.018 0.000 1.213 113 L CA 0.260 55.072 54.840 -0.046 0.000 0.843 113 L CB 0.904 42.889 42.059 -0.122 0.000 1.107 113 L HN 0.779 nan 8.230 nan 0.000 0.487 114 S N 1.652 117.349 115.700 -0.005 0.000 2.732 114 S HA 0.514 4.983 4.470 -0.003 0.000 0.293 114 S C -1.072 173.534 174.600 0.010 0.000 1.159 114 S CA -0.682 57.538 58.200 0.033 0.000 0.847 114 S CB 1.895 65.163 63.200 0.114 0.000 1.169 114 S HN 0.416 nan 8.310 nan 0.000 0.501 115 L N 2.739 123.973 121.223 0.019 0.000 2.264 115 L HA 0.549 4.887 4.340 -0.003 0.000 0.287 115 L C -1.529 175.391 176.870 0.083 0.000 1.039 115 L CA -0.345 54.494 54.840 -0.002 0.000 0.829 115 L CB -0.174 41.854 42.059 -0.051 0.000 1.211 115 L HN 0.618 nan 8.230 nan 0.000 0.427 116 I N 6.324 126.890 120.570 -0.006 0.000 2.353 116 I HA 0.341 4.509 4.170 -0.003 0.000 0.293 116 I C -0.741 175.350 176.117 -0.045 0.000 0.992 116 I CA -0.671 60.595 61.300 -0.057 0.000 1.268 116 I CB 1.274 39.116 38.000 -0.263 0.000 1.387 116 I HN 0.487 nan 8.210 nan 0.000 0.478 117 Y N 3.548 123.894 120.300 0.078 0.000 2.562 117 Y HA 0.497 5.045 4.550 -0.003 0.000 0.345 117 Y C -0.870 175.303 175.900 0.455 0.000 1.045 117 Y CA -1.589 56.664 58.100 0.255 0.000 1.028 117 Y CB 0.868 39.388 38.460 0.100 0.000 1.297 117 Y HN 0.470 nan 8.280 nan 0.000 0.463 118 N N 2.606 121.595 118.700 0.481 0.000 2.406 118 N HA 0.141 4.880 4.740 -0.003 0.000 0.251 118 N C 0.170 175.777 175.510 0.162 0.000 1.069 118 N CA -0.047 53.097 53.050 0.156 0.000 0.947 118 N CB 1.102 39.574 38.487 -0.024 0.000 1.111 118 N HN 0.887 nan 8.380 nan 0.000 0.497 119 K N 1.865 122.286 120.400 0.035 0.000 2.211 119 K HA -0.120 4.198 4.320 -0.003 0.000 0.204 119 K C 0.637 177.286 176.600 0.082 0.000 1.047 119 K CA 1.157 57.506 56.287 0.102 0.000 0.935 119 K CB 0.292 32.786 32.500 -0.009 0.000 0.728 119 K HN 0.550 nan 8.250 nan 0.000 0.452 120 D N 0.746 121.166 120.400 0.035 0.000 2.084 120 D HA -0.122 4.516 4.640 -0.003 0.000 0.196 120 D C 1.908 178.227 176.300 0.031 0.000 0.985 120 D CA 1.192 55.202 54.000 0.017 0.000 0.826 120 D CB -0.060 40.732 40.800 -0.013 0.000 0.978 120 D HN 0.142 nan 8.370 nan 0.000 0.456 121 L N -0.469 120.781 121.223 0.044 0.000 2.131 121 L HA 0.002 4.340 4.340 -0.003 0.000 0.206 121 L C 0.687 177.598 176.870 0.068 0.000 1.087 121 L CA 0.387 55.256 54.840 0.048 0.000 0.767 121 L CB 0.139 42.229 42.059 0.052 0.000 0.917 121 L HN -0.042 nan 8.230 nan 0.000 0.441 122 L N 0.739 122.033 121.223 0.118 0.000 2.442 122 L HA 0.369 4.707 4.340 -0.003 0.000 0.261 122 L C -1.834 175.125 176.870 0.148 0.000 1.000 122 L CA -1.721 53.187 54.840 0.114 0.000 0.882 122 L CB 1.331 43.469 42.059 0.132 0.000 1.207 122 L HN -0.259 nan 8.230 nan 0.000 0.443 123 P HA -0.053 nan 4.420 nan 0.000 0.219 123 P C -0.166 177.161 177.300 0.046 0.000 1.150 123 P CA 0.804 63.951 63.100 0.078 0.000 0.814 123 P CB 0.411 32.130 31.700 0.032 0.000 0.787 124 N N 0.166 118.838 118.700 -0.046 0.000 2.461 124 N HA 0.257 4.995 4.740 -0.003 0.000 0.284 124 N C -2.778 172.566 175.510 -0.277 0.000 1.049 124 N CA -1.559 51.404 53.050 -0.145 0.000 0.889 124 N CB 2.507 40.938 38.487 -0.094 0.000 1.365 124 N HN -0.023 nan 8.380 nan 0.000 0.499 125 P HA 0.274 nan 4.420 nan 0.000 0.275 125 P C -2.689 174.417 177.300 -0.323 0.000 1.227 125 P CA -1.011 61.738 63.100 -0.585 0.000 0.781 125 P CB 0.177 31.293 31.700 -0.974 0.000 0.906 126 P HA 0.113 nan 4.420 nan 0.000 0.271 126 P C 0.318 177.502 177.300 -0.194 0.000 1.216 126 P CA -0.062 62.925 63.100 -0.188 0.000 0.771 126 P CB 0.717 32.313 31.700 -0.172 0.000 0.864 127 K N 0.383 120.700 120.400 -0.139 0.000 2.444 127 K HA 0.131 4.450 4.320 -0.003 0.000 0.193 127 K C 0.620 177.166 176.600 -0.089 0.000 1.024 127 K CA 0.447 56.666 56.287 -0.113 0.000 1.077 127 K CB 0.112 32.564 32.500 -0.080 0.000 0.833 127 K HN 0.417 nan 8.250 nan 0.000 0.517 128 T N -1.438 113.057 114.554 -0.098 0.000 2.956 128 T HA 0.245 4.594 4.350 -0.003 0.000 0.312 128 T C -0.252 174.431 174.700 -0.028 0.000 1.151 128 T CA -0.675 61.408 62.100 -0.027 0.000 1.024 128 T CB 0.510 69.378 68.868 0.000 0.000 1.140 128 T HN 0.137 nan 8.240 nan 0.000 0.473 129 W N 1.657 122.943 121.300 -0.024 0.000 2.374 129 W HA 0.026 4.684 4.660 -0.003 0.000 0.288 129 W C 1.959 178.541 176.519 0.105 0.000 1.218 129 W CA 0.765 58.112 57.345 0.004 0.000 1.245 129 W CB 0.064 29.439 29.460 -0.141 0.000 1.126 129 W HN 0.761 nan 8.180 nan 0.000 0.545 130 E N 0.054 120.402 120.200 0.247 0.000 2.338 130 E HA -0.194 4.155 4.350 -0.003 0.000 0.197 130 E C 1.685 178.425 176.600 0.232 0.000 1.007 130 E CA 1.451 58.022 56.400 0.284 0.000 0.849 130 E CB -0.334 29.441 29.700 0.125 0.000 0.774 130 E HN 0.522 nan 8.360 nan 0.000 0.506 131 E N -0.082 120.198 120.200 0.134 0.000 2.474 131 E HA 0.056 4.404 4.350 -0.003 0.000 0.195 131 E C 1.535 178.159 176.600 0.040 0.000 1.039 131 E CA -0.025 56.413 56.400 0.064 0.000 0.881 131 E CB -0.006 29.701 29.700 0.011 0.000 0.970 131 E HN 0.234 nan 8.360 nan 0.000 0.486 132 I N 1.754 122.376 120.570 0.087 0.000 2.179 132 I HA -0.144 4.024 4.170 -0.003 0.000 0.242 132 I C -0.533 175.537 176.117 -0.078 0.000 1.088 132 I CA 0.962 62.279 61.300 0.027 0.000 1.357 132 I CB -1.157 36.906 38.000 0.105 0.000 1.051 132 I HN 0.111 nan 8.210 nan 0.000 0.409 133 P HA -0.187 nan 4.420 nan 0.000 0.215 133 P C 1.535 178.682 177.300 -0.254 0.000 1.157 133 P CA 1.934 64.785 63.100 -0.415 0.000 0.868 133 P CB -0.048 31.551 31.700 -0.167 0.000 0.788 134 A N -0.855 121.917 122.820 -0.080 0.000 1.908 134 A HA -0.190 4.128 4.320 -0.003 0.000 0.218 134 A C 2.184 179.744 177.584 -0.040 0.000 1.181 134 A CA 1.547 53.564 52.037 -0.034 0.000 0.627 134 A CB -1.696 17.303 19.000 -0.001 0.000 0.818 134 A HN 0.152 nan 8.150 nan 0.000 0.445 135 L N -0.054 121.139 121.223 -0.050 0.000 2.093 135 L HA -0.135 4.203 4.340 -0.003 0.000 0.208 135 L C 1.964 178.812 176.870 -0.036 0.000 1.085 135 L CA 2.484 57.301 54.840 -0.038 0.000 0.755 135 L CB -0.501 41.534 42.059 -0.040 0.000 0.904 135 L HN 0.461 nan 8.230 nan 0.000 0.435 136 D N -0.319 120.035 120.400 -0.076 0.000 2.097 136 D HA -0.242 4.397 4.640 -0.003 0.000 0.195 136 D C 2.101 178.413 176.300 0.019 0.000 0.989 136 D CA 1.787 55.763 54.000 -0.038 0.000 0.827 136 D CB 0.015 40.753 40.800 -0.104 0.000 0.966 136 D HN 0.506 nan 8.370 nan 0.000 0.456 137 K N 0.270 120.684 120.400 0.023 0.000 2.288 137 K HA -0.056 4.262 4.320 -0.003 0.000 0.201 137 K C 2.049 178.667 176.600 0.030 0.000 1.048 137 K CA 0.881 57.199 56.287 0.051 0.000 0.956 137 K CB -0.130 32.412 32.500 0.071 0.000 0.746 137 K HN 0.184 nan 8.250 nan 0.000 0.461 138 E N 1.485 121.694 120.200 0.015 0.000 2.110 138 E HA -0.148 4.200 4.350 -0.003 0.000 0.193 138 E C 1.820 178.429 176.600 0.015 0.000 0.988 138 E CA 0.904 57.311 56.400 0.012 0.000 0.804 138 E CB 0.034 29.735 29.700 0.003 0.000 0.745 138 E HN 0.377 nan 8.360 nan 0.000 0.458 139 L N 0.311 121.545 121.223 0.019 0.000 2.162 139 L HA -0.046 4.293 4.340 -0.003 0.000 0.205 139 L C 2.383 179.270 176.870 0.029 0.000 1.086 139 L CA 0.471 55.326 54.840 0.025 0.000 0.778 139 L CB -0.106 41.971 42.059 0.030 0.000 0.928 139 L HN -0.082 nan 8.230 nan 0.000 0.446 140 K N 0.530 120.952 120.400 0.036 0.000 2.280 140 K HA -0.064 4.255 4.320 -0.003 0.000 0.202 140 K C 2.047 178.664 176.600 0.027 0.000 1.047 140 K CA 1.207 57.516 56.287 0.038 0.000 0.942 140 K CB -0.324 32.207 32.500 0.052 0.000 0.739 140 K HN 0.273 nan 8.250 nan 0.000 0.457 141 A N 1.573 124.407 122.820 0.024 0.000 2.015 141 A HA -0.142 4.177 4.320 -0.003 0.000 0.219 141 A C 1.581 179.173 177.584 0.014 0.000 1.163 141 A CA 1.274 53.322 52.037 0.018 0.000 0.646 141 A CB -0.123 18.886 19.000 0.016 0.000 0.806 141 A HN 0.286 nan 8.150 nan 0.000 0.448 142 K N -1.147 119.262 120.400 0.015 0.000 2.372 142 K HA 0.347 4.665 4.320 -0.003 0.000 0.200 142 K C 0.699 177.306 176.600 0.012 0.000 1.022 142 K CA 0.365 56.659 56.287 0.011 0.000 1.125 142 K CB 0.244 32.750 32.500 0.011 0.000 0.855 142 K HN 0.525 nan 8.250 nan 0.000 0.524 143 G N 2.385 111.194 108.800 0.015 0.000 2.256 143 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.272 143 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.272 143 G C -0.546 174.365 174.900 0.018 0.000 1.076 143 G CA 0.049 45.158 45.100 0.015 0.000 0.882 143 G HN 0.124 nan 8.290 nan 0.000 0.497 144 K N -0.102 120.313 120.400 0.025 0.000 2.469 144 K HA 0.656 4.974 4.320 -0.003 0.000 0.254 144 K C 0.219 176.846 176.600 0.045 0.000 0.939 144 K CA -0.227 56.080 56.287 0.032 0.000 0.812 144 K CB 2.093 34.611 32.500 0.030 0.000 1.301 144 K HN 0.553 nan 8.250 nan 0.000 0.433 145 S N -0.414 115.320 115.700 0.057 0.000 2.616 145 S HA 0.492 4.960 4.470 -0.003 0.000 0.277 145 S C 0.939 175.586 174.600 0.079 0.000 1.234 145 S CA -0.323 57.919 58.200 0.070 0.000 1.028 145 S CB 1.730 64.975 63.200 0.075 0.000 0.988 145 S HN 0.638 nan 8.310 nan 0.000 0.522 146 A N 1.039 123.902 122.820 0.073 0.000 1.898 146 A HA 0.436 4.754 4.320 -0.003 0.000 0.214 146 A C 0.508 178.144 177.584 0.087 0.000 1.183 146 A CA 0.747 52.821 52.037 0.062 0.000 0.622 146 A CB -0.532 18.481 19.000 0.022 0.000 0.824 146 A HN 1.011 nan 8.150 nan 0.000 0.444 147 L N -1.593 119.695 121.223 0.109 0.000 2.513 147 L HA 0.718 5.056 4.340 -0.003 0.000 0.261 147 L C -1.425 175.545 176.870 0.167 0.000 0.945 147 L CA -0.179 54.750 54.840 0.148 0.000 0.848 147 L CB 1.838 43.989 42.059 0.153 0.000 1.334 147 L HN 0.247 nan 8.230 nan 0.000 0.407 148 M N 6.023 125.740 119.600 0.195 0.000 2.206 148 M HA 0.537 5.016 4.480 -0.003 0.000 0.272 148 M C -1.601 174.828 176.300 0.215 0.000 1.012 148 M CA -0.321 55.059 55.300 0.133 0.000 0.986 148 M CB 1.749 34.406 32.600 0.096 0.000 1.740 148 M HN 0.608 nan 8.290 nan 0.000 0.472 149 F N 0.437 120.429 119.950 0.070 0.000 2.664 149 F HA 0.659 5.185 4.527 -0.002 0.000 0.317 149 F C -0.540 175.263 175.800 0.005 0.000 1.108 149 F CA -1.287 56.743 58.000 0.050 0.000 0.957 149 F CB 0.835 39.903 39.000 0.112 0.000 1.365 149 F HN 0.397 nan 8.300 nan 0.000 0.475 150 N N 1.488 120.215 118.700 0.044 0.000 2.440 150 N HA 0.142 4.880 4.740 -0.003 0.000 0.265 150 N C 0.072 175.561 175.510 -0.034 0.000 1.239 150 N CA 0.146 53.108 53.050 -0.146 0.000 0.909 150 N CB 0.569 38.716 38.487 -0.567 0.000 1.066 150 N HN 0.808 nan 8.380 nan 0.000 0.474 151 L N 2.162 123.323 121.223 -0.104 0.000 2.638 151 L HA 0.128 4.466 4.340 -0.003 0.000 0.232 151 L C 1.479 178.364 176.870 0.026 0.000 1.099 151 L CA -0.007 54.800 54.840 -0.055 0.000 0.883 151 L CB 0.048 42.014 42.059 -0.156 0.000 1.136 151 L HN 0.420 nan 8.230 nan 0.000 0.492 152 Q N 0.181 119.992 119.800 0.018 0.000 2.435 152 Q HA 0.080 4.418 4.340 -0.003 0.000 0.207 152 Q C 0.219 176.261 176.000 0.070 0.000 0.956 152 Q CA 0.763 56.586 55.803 0.032 0.000 0.917 152 Q CB 0.190 28.939 28.738 0.017 0.000 0.997 152 Q HN 0.342 nan 8.270 nan 0.000 0.497 153 E N 0.445 120.729 120.200 0.140 0.000 2.176 153 E HA 0.202 4.550 4.350 -0.003 0.000 0.267 153 E C -1.909 174.850 176.600 0.266 0.000 0.893 153 E CA -2.087 54.436 56.400 0.204 0.000 0.761 153 E CB 1.970 31.901 29.700 0.385 0.000 1.133 153 E HN -0.161 nan 8.360 nan 0.000 0.409 154 P HA -0.139 nan 4.420 nan 0.000 0.218 154 P C 1.305 178.773 177.300 0.280 0.000 1.149 154 P CA 0.831 64.096 63.100 0.275 0.000 0.817 154 P CB 0.018 31.941 31.700 0.371 0.000 0.785 155 Y N -0.554 119.693 120.300 -0.088 0.000 2.228 155 Y HA -0.235 4.314 4.550 -0.002 0.000 0.285 155 Y C 1.705 177.550 175.900 -0.092 0.000 1.178 155 Y CA 1.666 59.687 58.100 -0.131 0.000 1.202 155 Y CB -0.878 37.356 38.460 -0.376 0.000 0.974 155 Y HN -0.132 nan 8.280 nan 0.000 0.527 156 F N -1.291 118.738 119.950 0.131 0.000 2.530 156 F HA -0.007 4.519 4.527 -0.003 0.000 0.292 156 F C 2.426 178.317 175.800 0.151 0.000 1.109 156 F CA 1.262 59.336 58.000 0.123 0.000 1.450 156 F CB -0.397 38.787 39.000 0.307 0.000 1.114 156 F HN 0.073 nan 8.300 nan 0.000 0.560 157 T N -3.664 111.128 114.554 0.398 0.000 3.044 157 T HA -0.114 4.235 4.350 -0.003 0.000 0.250 157 T C 1.794 176.591 174.700 0.161 0.000 1.081 157 T CA -0.170 62.126 62.100 0.327 0.000 1.040 157 T CB -0.633 68.430 68.868 0.326 0.000 0.962 157 T HN 0.498 nan 8.240 nan 0.000 0.506 158 W N 2.754 124.027 121.300 -0.044 0.000 2.363 158 W HA -0.020 4.639 4.660 -0.002 0.000 0.296 158 W C -1.751 174.650 176.519 -0.197 0.000 1.212 158 W CA 0.657 57.924 57.345 -0.130 0.000 1.260 158 W CB -0.864 28.453 29.460 -0.239 0.000 1.131 158 W HN 0.283 nan 8.180 nan 0.000 0.530 159 P HA -0.225 nan 4.420 nan 0.000 0.217 159 P C 2.007 179.078 177.300 -0.383 0.000 1.148 159 P CA 1.663 64.598 63.100 -0.275 0.000 0.828 159 P CB -0.442 31.172 31.700 -0.144 0.000 0.783 160 L N -1.538 119.413 121.223 -0.453 0.000 2.162 160 L HA -0.028 4.310 4.340 -0.003 0.000 0.205 160 L C 2.169 178.624 176.870 -0.691 0.000 1.086 160 L CA 1.127 55.529 54.840 -0.729 0.000 0.778 160 L CB -0.416 41.060 42.059 -0.972 0.000 0.928 160 L HN -0.084 nan 8.230 nan 0.000 0.446 161 I N 0.282 120.500 120.570 -0.587 0.000 2.179 161 I HA -0.238 3.930 4.170 -0.003 0.000 0.242 161 I C 2.421 178.109 176.117 -0.715 0.000 1.088 161 I CA 1.349 62.303 61.300 -0.576 0.000 1.357 161 I CB -0.338 37.396 38.000 -0.442 0.000 1.051 161 I HN 0.212 nan 8.210 nan 0.000 0.409 162 A N 0.330 122.520 122.820 -1.050 0.000 2.238 162 A HA 0.279 4.598 4.320 -0.003 0.000 0.208 162 A C 2.288 179.598 177.584 -0.456 0.000 1.177 162 A CA 0.886 52.368 52.037 -0.924 0.000 0.804 162 A CB -0.540 17.664 19.000 -1.327 0.000 0.823 162 A HN 0.396 nan 8.150 nan 0.000 0.482 163 A N -0.377 122.210 122.820 -0.389 0.000 2.066 163 A HA -0.066 4.253 4.320 -0.003 0.000 0.218 163 A C 1.665 179.196 177.584 -0.089 0.000 1.157 163 A CA 1.757 53.675 52.037 -0.199 0.000 0.670 163 A CB -0.207 18.681 19.000 -0.188 0.000 0.804 163 A HN 0.432 nan 8.150 nan 0.000 0.453 164 D N -3.191 117.154 120.400 -0.091 0.000 2.407 164 D HA 0.308 4.946 4.640 -0.003 0.000 0.208 164 D C 1.065 177.314 176.300 -0.085 0.000 1.083 164 D CA 1.158 55.136 54.000 -0.036 0.000 0.844 164 D CB 0.470 41.304 40.800 0.057 0.000 0.967 164 D HN 0.358 nan 8.370 nan 0.000 0.506 165 G N -1.000 107.718 108.800 -0.136 0.000 3.578 165 G HA2 0.018 3.977 3.960 -0.003 0.000 0.220 165 G HA3 0.018 3.977 3.960 -0.003 0.000 0.220 165 G C 0.766 175.496 174.900 -0.283 0.000 0.933 165 G CA -0.131 44.878 45.100 -0.152 0.000 0.847 165 G HN 0.428 nan 8.290 nan 0.000 0.612 166 G N 0.589 109.201 108.800 -0.314 0.000 2.391 166 G HA2 0.527 4.485 3.960 -0.003 0.000 0.234 166 G HA3 0.527 4.485 3.960 -0.003 0.000 0.234 166 G C -0.220 174.625 174.900 -0.092 0.000 1.284 166 G CA 0.823 45.713 45.100 -0.350 0.000 0.873 166 G HN 1.504 nan 8.290 nan 0.000 0.549 167 Y N -1.656 118.833 120.300 0.316 0.000 2.521 167 Y HA 0.589 5.137 4.550 -0.003 0.000 0.328 167 Y C 0.671 176.877 175.900 0.511 0.000 1.151 167 Y CA -1.005 57.409 58.100 0.523 0.000 1.054 167 Y CB 0.373 39.020 38.460 0.311 0.000 1.338 167 Y HN 0.743 nan 8.280 nan 0.000 0.453 168 A N 3.055 126.348 122.820 0.788 0.000 1.873 168 A HA 0.093 4.412 4.320 -0.003 0.000 0.211 168 A C -0.168 177.352 177.584 -0.108 0.000 1.218 168 A CA 1.550 53.810 52.037 0.372 0.000 0.659 168 A CB -0.625 18.438 19.000 0.104 0.000 0.853 168 A HN 0.627 nan 8.150 nan 0.000 0.466 169 F N -2.524 117.560 119.950 0.223 0.000 2.598 169 F HA 0.593 5.118 4.527 -0.003 0.000 0.327 169 F C 0.067 175.868 175.800 0.001 0.000 1.057 169 F CA -1.058 57.001 58.000 0.099 0.000 0.957 169 F CB 1.385 40.404 39.000 0.033 0.000 1.278 169 F HN 0.011 nan 8.300 nan 0.000 0.484 170 K N 0.925 121.378 120.400 0.089 0.000 2.276 170 K HA 0.213 4.531 4.320 -0.003 0.000 0.285 170 K C -1.654 174.993 176.600 0.078 0.000 1.062 170 K CA -0.221 56.003 56.287 -0.105 0.000 0.918 170 K CB 0.031 32.415 32.500 -0.193 0.000 1.055 170 K HN 0.494 nan 8.250 nan 0.000 0.477 171 Y N 3.469 123.725 120.300 -0.074 0.000 2.454 171 Y HA 0.307 4.856 4.550 -0.002 0.000 0.345 171 Y C -0.774 175.025 175.900 -0.169 0.000 0.970 171 Y CA -0.784 57.158 58.100 -0.262 0.000 1.204 171 Y CB 0.430 38.692 38.460 -0.329 0.000 1.122 171 Y HN 0.718 nan 8.280 nan 0.000 0.514 172 E N 5.982 126.268 120.200 0.144 0.000 2.275 172 E HA 0.233 4.581 4.350 -0.003 0.000 0.270 172 E C -0.518 176.133 176.600 0.084 0.000 0.882 172 E CA -0.611 55.861 56.400 0.120 0.000 0.758 172 E CB 0.657 30.381 29.700 0.040 0.000 1.195 172 E HN 0.735 nan 8.360 nan 0.000 0.419 173 N N 3.288 122.056 118.700 0.113 0.000 2.714 173 N HA -0.264 4.474 4.740 -0.003 0.000 0.252 173 N C 0.397 175.954 175.510 0.079 0.000 1.014 173 N CA 1.310 54.410 53.050 0.082 0.000 0.735 173 N CB -2.094 36.410 38.487 0.028 0.000 0.924 173 N HN 1.052 nan 8.380 nan 0.000 0.540 174 G N -1.570 107.386 108.800 0.261 0.000 2.246 174 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.273 174 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.273 174 G C -0.216 174.490 174.900 -0.323 0.000 1.055 174 G CA 0.796 45.944 45.100 0.080 0.000 0.851 174 G HN 0.904 nan 8.290 nan 0.000 0.500 175 K N -0.857 119.203 120.400 -0.566 0.000 2.550 175 K HA 0.613 4.931 4.320 -0.003 0.000 0.252 175 K C -1.002 175.225 176.600 -0.621 0.000 0.943 175 K CA -0.994 54.989 56.287 -0.506 0.000 0.806 175 K CB 0.816 33.172 32.500 -0.241 0.000 1.289 175 K HN 0.065 nan 8.250 nan 0.000 0.435 176 Y N 1.749 121.784 120.300 -0.442 0.000 2.350 176 Y HA 0.208 4.757 4.550 -0.003 0.000 0.340 176 Y C 0.204 175.984 175.900 -0.200 0.000 1.006 176 Y CA -0.271 57.636 58.100 -0.323 0.000 1.166 176 Y CB 1.099 39.346 38.460 -0.355 0.000 1.168 176 Y HN 0.482 nan 8.280 nan 0.000 0.502 177 D N 4.678 125.121 120.400 0.072 0.000 2.393 177 D HA 0.070 4.708 4.640 -0.003 0.000 0.232 177 D C 1.070 177.460 176.300 0.150 0.000 1.192 177 D CA -0.095 53.944 54.000 0.066 0.000 0.882 177 D CB 0.408 41.241 40.800 0.056 0.000 1.038 177 D HN 0.651 nan 8.370 nan 0.000 0.499 178 I N 0.636 121.247 120.570 0.069 0.000 2.916 178 I HA -0.074 4.095 4.170 -0.003 0.000 0.267 178 I C 0.961 177.214 176.117 0.227 0.000 1.263 178 I CA 0.764 62.128 61.300 0.107 0.000 1.471 178 I CB -0.011 37.959 38.000 -0.049 0.000 1.089 178 I HN 0.019 nan 8.210 nan 0.000 0.468 179 K N 0.422 120.916 120.400 0.156 0.000 2.397 179 K HA 0.145 4.464 4.320 -0.003 0.000 0.202 179 K C -0.054 176.628 176.600 0.135 0.000 1.022 179 K CA 0.038 56.402 56.287 0.128 0.000 1.141 179 K CB 0.276 32.824 32.500 0.079 0.000 0.857 179 K HN 0.118 nan 8.250 nan 0.000 0.514 180 D N 1.446 121.951 120.400 0.175 0.000 2.749 180 D HA 0.080 4.718 4.640 -0.003 0.000 0.338 180 D C -0.674 175.752 176.300 0.210 0.000 1.236 180 D CA -0.389 53.708 54.000 0.163 0.000 0.845 180 D CB 0.398 41.261 40.800 0.105 0.000 1.080 180 D HN -0.234 nan 8.370 nan 0.000 0.497 181 V N 0.150 120.169 119.914 0.175 0.000 2.924 181 V HA 0.569 4.688 4.120 -0.003 0.000 0.305 181 V C 1.439 177.711 176.094 0.296 0.000 1.073 181 V CA -0.067 62.296 62.300 0.105 0.000 1.098 181 V CB 1.617 33.412 31.823 -0.046 0.000 1.000 181 V HN 0.515 nan 8.190 nan 0.000 0.484 182 G N 1.430 110.407 108.800 0.296 0.000 4.566 182 G HA2 0.433 4.391 3.960 -0.003 0.000 0.276 182 G HA3 0.433 4.391 3.960 -0.003 0.000 0.276 182 G C -0.020 174.852 174.900 -0.047 0.000 1.248 182 G CA 0.377 45.455 45.100 -0.036 0.000 0.858 182 G HN 0.924 nan 8.290 nan 0.000 0.549 183 V N -2.865 117.028 119.914 -0.035 0.000 3.528 183 V HA 0.346 4.465 4.120 -0.003 0.000 0.294 183 V C 0.670 176.728 176.094 -0.059 0.000 1.404 183 V CA 0.749 63.036 62.300 -0.021 0.000 1.065 183 V CB 1.028 32.771 31.823 -0.134 0.000 0.904 183 V HN 0.178 nan 8.190 nan 0.000 0.435 184 D N 1.291 121.648 120.400 -0.072 0.000 2.500 184 D HA 0.144 4.783 4.640 -0.003 0.000 0.217 184 D C 0.667 176.926 176.300 -0.068 0.000 1.159 184 D CA 0.091 54.055 54.000 -0.060 0.000 0.828 184 D CB 0.175 40.950 40.800 -0.042 0.000 1.039 184 D HN 0.761 nan 8.370 nan 0.000 0.512 185 N N -0.194 118.442 118.700 -0.107 0.000 2.354 185 N HA 0.200 4.938 4.740 -0.003 0.000 0.246 185 N C 1.237 176.691 175.510 -0.093 0.000 1.285 185 N CA 0.280 53.264 53.050 -0.111 0.000 0.925 185 N CB 0.510 38.887 38.487 -0.183 0.000 1.174 185 N HN -0.127 nan 8.380 nan 0.000 0.478 186 A N 0.275 123.052 122.820 -0.072 0.000 1.986 186 A HA -0.086 4.233 4.320 -0.003 0.000 0.220 186 A C 2.079 179.629 177.584 -0.057 0.000 1.171 186 A CA 1.952 53.958 52.037 -0.052 0.000 0.640 186 A CB -1.720 17.256 19.000 -0.039 0.000 0.811 186 A HN 0.834 nan 8.150 nan 0.000 0.451 187 G N -0.461 108.285 108.800 -0.091 0.000 2.480 187 G HA2 -0.044 3.914 3.960 -0.003 0.000 0.216 187 G HA3 -0.044 3.914 3.960 -0.003 0.000 0.216 187 G C 1.820 176.647 174.900 -0.122 0.000 1.200 187 G CA 1.701 46.741 45.100 -0.101 0.000 0.782 187 G HN 0.849 nan 8.290 nan 0.000 0.554 188 A N 0.735 123.453 122.820 -0.170 0.000 1.883 188 A HA -0.071 4.247 4.320 -0.003 0.000 0.217 188 A C 2.283 179.795 177.584 -0.120 0.000 1.186 188 A CA 2.431 54.358 52.037 -0.184 0.000 0.624 188 A CB -0.517 18.393 19.000 -0.150 0.000 0.822 188 A HN 0.329 nan 8.150 nan 0.000 0.444 189 K N -0.219 120.135 120.400 -0.076 0.000 2.032 189 K HA -0.186 4.132 4.320 -0.003 0.000 0.218 189 K C 2.211 178.802 176.600 -0.015 0.000 1.054 189 K CA 1.948 58.211 56.287 -0.040 0.000 0.941 189 K CB -0.609 31.875 32.500 -0.027 0.000 0.720 189 K HN 0.453 nan 8.250 nan 0.000 0.449 190 A N 0.089 122.923 122.820 0.023 0.000 1.908 190 A HA -0.099 4.219 4.320 -0.003 0.000 0.218 190 A C 2.399 180.030 177.584 0.078 0.000 1.181 190 A CA 2.158 54.269 52.037 0.124 0.000 0.627 190 A CB -1.460 17.658 19.000 0.197 0.000 0.818 190 A HN 0.468 nan 8.150 nan 0.000 0.445 191 G N -0.061 108.681 108.800 -0.097 0.000 2.586 191 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.218 191 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.218 191 G C 1.505 176.198 174.900 -0.346 0.000 1.216 191 G CA 1.396 46.215 45.100 -0.467 0.000 0.786 191 G HN 0.515 nan 8.290 nan 0.000 0.583 192 L N 0.778 121.889 121.223 -0.186 0.000 2.093 192 L HA 0.023 4.361 4.340 -0.003 0.000 0.208 192 L C 3.023 179.859 176.870 -0.056 0.000 1.085 192 L CA 2.442 57.217 54.840 -0.109 0.000 0.755 192 L CB -0.816 41.205 42.059 -0.064 0.000 0.904 192 L HN 0.235 nan 8.230 nan 0.000 0.435 193 T N -0.700 113.843 114.554 -0.018 0.000 2.684 193 T HA -0.259 4.089 4.350 -0.003 0.000 0.267 193 T C 1.651 176.381 174.700 0.049 0.000 1.036 193 T CA 2.012 64.127 62.100 0.025 0.000 1.148 193 T CB -0.603 68.303 68.868 0.064 0.000 0.863 193 T HN 0.370 nan 8.240 nan 0.000 0.436 194 F N 1.408 121.313 119.950 -0.076 0.000 2.095 194 F HA -0.083 4.442 4.527 -0.002 0.000 0.298 194 F C 2.025 177.778 175.800 -0.078 0.000 1.104 194 F CA 0.919 58.883 58.000 -0.059 0.000 1.232 194 F CB -0.419 38.478 39.000 -0.172 0.000 0.987 194 F HN 0.043 nan 8.300 nan 0.000 0.475 195 L N -0.228 121.003 121.223 0.013 0.000 2.046 195 L HA -0.143 4.195 4.340 -0.003 0.000 0.208 195 L C 2.188 179.029 176.870 -0.048 0.000 1.077 195 L CA 1.569 56.402 54.840 -0.011 0.000 0.747 195 L CB -0.946 41.095 42.059 -0.030 0.000 0.896 195 L HN 0.051 nan 8.230 nan 0.000 0.432 196 V N -0.037 119.845 119.914 -0.053 0.000 2.343 196 V HA -0.305 3.813 4.120 -0.003 0.000 0.247 196 V C 2.292 178.339 176.094 -0.079 0.000 1.051 196 V CA 1.982 64.249 62.300 -0.054 0.000 1.036 196 V CB -0.811 30.988 31.823 -0.039 0.000 0.654 196 V HN 0.449 nan 8.190 nan 0.000 0.451 197 D N 0.143 120.475 120.400 -0.114 0.000 2.133 197 D HA -0.168 4.470 4.640 -0.003 0.000 0.195 197 D C 2.085 178.299 176.300 -0.143 0.000 0.997 197 D CA 1.329 55.243 54.000 -0.143 0.000 0.840 197 D CB -0.357 40.321 40.800 -0.204 0.000 0.947 197 D HN 0.354 nan 8.370 nan 0.000 0.452 198 L N 0.167 121.293 121.223 -0.162 0.000 2.079 198 L HA -0.143 4.195 4.340 -0.003 0.000 0.210 198 L C 2.388 179.240 176.870 -0.029 0.000 1.081 198 L CA 0.798 55.628 54.840 -0.017 0.000 0.752 198 L CB -0.368 41.706 42.059 0.025 0.000 0.896 198 L HN 0.077 nan 8.230 nan 0.000 0.433 199 I N 0.201 120.738 120.570 -0.055 0.000 2.439 199 I HA -0.214 3.954 4.170 -0.003 0.000 0.251 199 I C 3.073 179.138 176.117 -0.087 0.000 1.139 199 I CA 1.267 62.530 61.300 -0.063 0.000 1.438 199 I CB -0.555 37.412 38.000 -0.055 0.000 1.085 199 I HN 0.201 nan 8.210 nan 0.000 0.427 200 K N 0.777 121.121 120.400 -0.093 0.000 2.217 200 K HA -0.067 4.251 4.320 -0.003 0.000 0.202 200 K C 1.543 178.062 176.600 -0.135 0.000 1.051 200 K CA 1.556 57.786 56.287 -0.094 0.000 0.952 200 K CB -1.259 31.196 32.500 -0.075 0.000 0.736 200 K HN 0.501 nan 8.250 nan 0.000 0.453 201 N N -0.352 118.226 118.700 -0.204 0.000 2.463 201 N HA -0.032 4.707 4.740 -0.003 0.000 0.181 201 N C -0.324 174.908 175.510 -0.464 0.000 1.078 201 N CA 0.221 53.063 53.050 -0.346 0.000 0.902 201 N CB 0.327 38.527 38.487 -0.479 0.000 0.970 201 N HN 0.185 nan 8.380 nan 0.000 0.451 202 K N -0.941 119.262 120.400 -0.329 0.000 3.395 202 K HA -0.163 4.156 4.320 -0.003 0.000 0.293 202 K C -0.490 176.006 176.600 -0.173 0.000 1.344 202 K CA 0.568 56.725 56.287 -0.215 0.000 0.864 202 K CB -2.261 30.145 32.500 -0.157 0.000 1.483 202 K HN 0.581 nan 8.250 nan 0.000 0.497 203 H N -0.873 118.186 119.070 -0.018 0.000 2.551 203 H HA 0.297 4.851 4.556 -0.002 0.000 0.266 203 H C 0.740 176.068 175.328 0.000 0.000 0.964 203 H CA 0.514 56.561 56.048 -0.001 0.000 1.180 203 H CB 0.335 30.100 29.762 0.005 0.000 1.408 203 H HN 0.075 nan 8.280 nan 0.000 0.563 204 M N 0.118 119.752 119.600 0.057 0.000 2.414 204 M HA 0.183 4.662 4.480 -0.003 0.000 0.287 204 M C -1.287 174.993 176.300 -0.033 0.000 1.181 204 M CA -0.798 54.506 55.300 0.006 0.000 0.933 204 M CB 2.550 35.142 32.600 -0.013 0.000 1.732 204 M HN -0.013 nan 8.290 nan 0.000 0.486 205 N N 0.366 119.040 118.700 -0.043 0.000 2.525 205 N HA 0.428 5.166 4.740 -0.003 0.000 0.271 205 N C 0.441 175.914 175.510 -0.062 0.000 1.194 205 N CA 0.242 53.264 53.050 -0.047 0.000 0.964 205 N CB 1.389 39.853 38.487 -0.038 0.000 1.126 205 N HN 0.736 nan 8.380 nan 0.000 0.452 206 A N 0.907 123.697 122.820 -0.050 0.000 2.208 206 A HA -0.037 4.282 4.320 -0.003 0.000 0.209 206 A C 0.308 177.866 177.584 -0.044 0.000 1.161 206 A CA 0.720 52.728 52.037 -0.049 0.000 0.782 206 A CB -0.116 18.861 19.000 -0.038 0.000 0.816 206 A HN 0.747 nan 8.150 nan 0.000 0.477 207 D N -1.507 118.868 120.400 -0.041 0.000 2.535 207 D HA 0.058 4.696 4.640 -0.003 0.000 0.229 207 D C -0.332 175.947 176.300 -0.035 0.000 1.238 207 D CA -0.010 53.971 54.000 -0.031 0.000 0.824 207 D CB -1.016 39.772 40.800 -0.021 0.000 1.045 207 D HN 0.009 nan 8.370 nan 0.000 0.500 208 T N 2.657 117.177 114.554 -0.056 0.000 2.761 208 T HA 0.217 4.565 4.350 -0.003 0.000 0.287 208 T C 0.192 174.858 174.700 -0.056 0.000 0.931 208 T CA 0.022 62.085 62.100 -0.062 0.000 1.164 208 T CB 0.753 69.558 68.868 -0.105 0.000 0.876 208 T HN 0.320 nan 8.240 nan 0.000 0.534 209 D N 1.909 122.294 120.400 -0.024 0.000 2.541 209 D HA 0.124 4.762 4.640 -0.003 0.000 0.276 209 D C 1.121 177.445 176.300 0.039 0.000 1.190 209 D CA -0.763 53.237 54.000 0.001 0.000 1.095 209 D CB 0.010 40.823 40.800 0.023 0.000 1.173 209 D HN 0.245 nan 8.370 nan 0.000 0.604 210 Y N 0.300 120.537 120.300 -0.104 0.000 2.153 210 Y HA -0.033 4.515 4.550 -0.003 0.000 0.289 210 Y C 2.472 178.354 175.900 -0.031 0.000 1.127 210 Y CA 1.730 59.764 58.100 -0.109 0.000 1.131 210 Y CB -0.678 37.733 38.460 -0.081 0.000 0.995 210 Y HN 0.307 nan 8.280 nan 0.000 0.505 211 S N 0.641 116.288 115.700 -0.089 0.000 2.368 211 S HA -0.193 4.275 4.470 -0.003 0.000 0.225 211 S C 2.176 176.717 174.600 -0.098 0.000 1.030 211 S CA 1.788 59.891 58.200 -0.160 0.000 0.999 211 S CB -0.568 62.589 63.200 -0.071 0.000 0.844 211 S HN 0.455 nan 8.310 nan 0.000 0.459 212 I N 1.780 122.325 120.570 -0.041 0.000 2.142 212 I HA -0.238 3.931 4.170 -0.003 0.000 0.240 212 I C 2.741 178.855 176.117 -0.006 0.000 1.078 212 I CA 1.201 62.489 61.300 -0.020 0.000 1.343 212 I CB -0.566 37.428 38.000 -0.011 0.000 1.046 212 I HN 0.270 nan 8.210 nan 0.000 0.405 213 A N 0.210 123.034 122.820 0.005 0.000 1.865 213 A HA -0.290 4.028 4.320 -0.003 0.000 0.217 213 A C 2.331 179.952 177.584 0.062 0.000 1.191 213 A CA 2.089 54.155 52.037 0.049 0.000 0.623 213 A CB -0.791 18.258 19.000 0.082 0.000 0.826 213 A HN 0.491 nan 8.150 nan 0.000 0.444 214 E N -0.309 119.880 120.200 -0.018 0.000 2.058 214 E HA -0.181 4.167 4.350 -0.003 0.000 0.194 214 E C 2.200 178.817 176.600 0.028 0.000 0.997 214 E CA 1.197 57.580 56.400 -0.029 0.000 0.801 214 E CB -0.271 29.274 29.700 -0.258 0.000 0.746 214 E HN 0.541 nan 8.360 nan 0.000 0.450 215 A N 1.159 123.969 122.820 -0.018 0.000 1.902 215 A HA -0.136 4.182 4.320 -0.003 0.000 0.217 215 A C 2.405 180.004 177.584 0.025 0.000 1.181 215 A CA 1.943 53.976 52.037 -0.006 0.000 0.623 215 A CB -0.835 18.151 19.000 -0.023 0.000 0.818 215 A HN 0.424 nan 8.150 nan 0.000 0.443 216 A N -1.324 121.525 122.820 0.050 0.000 1.908 216 A HA -0.096 4.222 4.320 -0.003 0.000 0.218 216 A C 2.064 179.712 177.584 0.106 0.000 1.181 216 A CA 1.777 53.854 52.037 0.068 0.000 0.627 216 A CB -0.688 18.360 19.000 0.080 0.000 0.818 216 A HN 0.667 nan 8.150 nan 0.000 0.445 217 F N 1.048 120.995 119.950 -0.004 0.000 2.128 217 F HA -0.082 4.443 4.527 -0.003 0.000 0.295 217 F C 1.956 177.740 175.800 -0.027 0.000 1.100 217 F CA 1.845 59.843 58.000 -0.004 0.000 1.260 217 F CB -0.512 38.490 39.000 0.003 0.000 1.009 217 F HN 0.310 nan 8.300 nan 0.000 0.476 218 N N -0.184 118.513 118.700 -0.003 0.000 2.309 218 N HA -0.135 4.603 4.740 -0.003 0.000 0.182 218 N C 1.418 176.847 175.510 -0.134 0.000 1.018 218 N CA 0.715 53.702 53.050 -0.105 0.000 0.876 218 N CB -0.080 38.394 38.487 -0.021 0.000 0.972 218 N HN 0.297 nan 8.380 nan 0.000 0.434 219 K N 0.050 120.393 120.400 -0.094 0.000 2.418 219 K HA 0.064 4.382 4.320 -0.003 0.000 0.195 219 K C 0.782 177.316 176.600 -0.111 0.000 1.035 219 K CA 0.359 56.596 56.287 -0.082 0.000 1.003 219 K CB 0.467 32.940 32.500 -0.044 0.000 0.793 219 K HN 0.217 nan 8.250 nan 0.000 0.494 220 G N 1.979 110.675 108.800 -0.174 0.000 2.171 220 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.238 220 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.238 220 G C 0.308 175.156 174.900 -0.087 0.000 1.039 220 G CA 0.407 45.393 45.100 -0.189 0.000 0.759 220 G HN 0.412 nan 8.290 nan 0.000 0.501 221 E N -0.926 119.248 120.200 -0.042 0.000 2.190 221 E HA 0.112 4.461 4.350 -0.003 0.000 0.191 221 E C 1.439 178.062 176.600 0.039 0.000 0.978 221 E CA 1.009 57.410 56.400 0.002 0.000 0.839 221 E CB 0.306 30.012 29.700 0.011 0.000 0.787 221 E HN 0.366 nan 8.360 nan 0.000 0.473 222 T N -1.322 113.281 114.554 0.083 0.000 2.943 222 T HA 0.464 4.812 4.350 -0.003 0.000 0.284 222 T C 0.613 175.437 174.700 0.206 0.000 1.015 222 T CA -0.081 62.111 62.100 0.153 0.000 1.042 222 T CB 1.618 70.612 68.868 0.210 0.000 1.055 222 T HN 0.044 nan 8.240 nan 0.000 0.500 223 A N 3.645 126.587 122.820 0.204 0.000 2.030 223 A HA 0.463 4.781 4.320 -0.003 0.000 0.215 223 A C 0.735 178.540 177.584 0.368 0.000 1.164 223 A CA 0.569 52.743 52.037 0.229 0.000 0.697 223 A CB -0.065 19.018 19.000 0.139 0.000 0.827 223 A HN 0.737 nan 8.150 nan 0.000 0.457 224 M N -1.830 117.955 119.600 0.308 0.000 2.520 224 M HA 0.433 4.911 4.480 -0.003 0.000 0.280 224 M C -0.979 175.340 176.300 0.031 0.000 1.232 224 M CA -0.229 55.173 55.300 0.171 0.000 0.892 224 M CB 2.531 35.181 32.600 0.083 0.000 1.728 224 M HN 0.043 nan 8.290 nan 0.000 0.475 225 T N 1.244 115.668 114.554 -0.216 0.000 2.868 225 T HA 0.778 5.126 4.350 -0.003 0.000 0.306 225 T C -1.966 172.665 174.700 -0.114 0.000 1.224 225 T CA -0.488 61.528 62.100 -0.139 0.000 1.012 225 T CB 1.458 70.150 68.868 -0.294 0.000 1.221 225 T HN 0.537 nan 8.240 nan 0.000 0.499 226 I N 4.299 124.880 120.570 0.019 0.000 2.362 226 I HA 0.583 4.751 4.170 -0.003 0.000 0.289 226 I C 0.071 176.282 176.117 0.158 0.000 0.994 226 I CA -0.496 60.795 61.300 -0.013 0.000 1.158 226 I CB 1.469 39.345 38.000 -0.207 0.000 1.315 226 I HN 0.478 nan 8.210 nan 0.000 0.451 227 N N 3.001 121.749 118.700 0.079 0.000 3.046 227 N HA 0.510 5.249 4.740 -0.003 0.000 0.243 227 N C -0.792 174.560 175.510 -0.264 0.000 1.452 227 N CA -0.397 52.694 53.050 0.069 0.000 0.882 227 N CB 2.229 40.765 38.487 0.082 0.000 1.425 227 N HN 0.607 nan 8.380 nan 0.000 0.517 228 G N 0.032 108.264 108.800 -0.946 0.000 2.557 228 G HA2 0.437 4.396 3.960 -0.003 0.000 0.302 228 G HA3 0.437 4.396 3.960 -0.003 0.000 0.302 228 G C -1.916 172.158 174.900 -1.377 0.000 1.311 228 G CA -0.988 43.269 45.100 -1.405 0.000 1.030 228 G HN 0.369 nan 8.290 nan 0.000 0.509 229 P HA -0.042 nan 4.420 nan 0.000 0.225 229 P C 1.135 177.807 177.300 -1.048 0.000 1.148 229 P CA 0.990 63.004 63.100 -1.811 0.000 0.779 229 P CB 0.023 31.006 31.700 -1.195 0.000 0.780 230 W N -0.780 120.287 121.300 -0.388 0.000 2.519 230 W HA 0.263 4.922 4.660 -0.002 0.000 0.266 230 W C 1.554 178.067 176.519 -0.010 0.000 1.253 230 W CA 0.694 57.950 57.345 -0.149 0.000 1.274 230 W CB -1.501 27.922 29.460 -0.062 0.000 1.114 230 W HN -0.156 nan 8.180 nan 0.000 0.596 231 A N -0.360 122.298 122.820 -0.271 0.000 2.275 231 A HA 0.160 4.479 4.320 -0.003 0.000 0.212 231 A C 1.307 178.988 177.584 0.161 0.000 1.201 231 A CA 0.156 52.211 52.037 0.031 0.000 0.843 231 A CB -1.002 18.002 19.000 0.007 0.000 0.873 231 A HN 0.351 nan 8.150 nan 0.000 0.492 232 W N 1.290 122.563 121.300 -0.046 0.000 2.379 232 W HA -0.159 4.499 4.660 -0.002 0.000 0.307 232 W C 2.709 179.230 176.519 0.004 0.000 1.200 232 W CA 1.156 58.491 57.345 -0.017 0.000 1.297 232 W CB -1.417 28.088 29.460 0.075 0.000 1.140 232 W HN 0.529 nan 8.180 nan 0.000 0.507 233 S N 0.618 116.483 115.700 0.275 0.000 2.380 233 S HA -0.276 4.192 4.470 -0.003 0.000 0.229 233 S C 1.666 176.332 174.600 0.110 0.000 1.043 233 S CA 1.661 59.966 58.200 0.176 0.000 1.038 233 S CB -1.039 62.250 63.200 0.149 0.000 0.872 233 S HN 0.304 nan 8.310 nan 0.000 0.456 234 N N 1.785 120.541 118.700 0.093 0.000 2.188 234 N HA 0.048 4.786 4.740 -0.003 0.000 0.184 234 N C 1.815 177.323 175.510 -0.003 0.000 1.018 234 N CA 1.618 54.696 53.050 0.047 0.000 0.858 234 N CB -0.385 38.132 38.487 0.049 0.000 0.989 234 N HN 0.547 nan 8.380 nan 0.000 0.426 235 I N 1.173 121.704 120.570 -0.063 0.000 2.406 235 I HA -0.155 4.013 4.170 -0.003 0.000 0.249 235 I C 1.492 177.531 176.117 -0.130 0.000 1.122 235 I CA 0.760 61.935 61.300 -0.208 0.000 1.431 235 I CB -0.227 37.397 38.000 -0.626 0.000 1.087 235 I HN -0.100 nan 8.210 nan 0.000 0.424 236 D N 0.936 121.331 120.400 -0.009 0.000 2.149 236 D HA -0.154 4.484 4.640 -0.003 0.000 0.198 236 D C 2.187 178.517 176.300 0.049 0.000 0.990 236 D CA 1.774 55.834 54.000 0.099 0.000 0.839 236 D CB -0.446 40.434 40.800 0.133 0.000 0.948 236 D HN 0.315 nan 8.370 nan 0.000 0.460 237 T N 0.399 114.970 114.554 0.028 0.000 2.904 237 T HA -0.125 4.223 4.350 -0.003 0.000 0.267 237 T C 2.115 176.813 174.700 -0.003 0.000 1.059 237 T CA 1.438 63.548 62.100 0.017 0.000 1.137 237 T CB -0.228 68.651 68.868 0.019 0.000 0.879 237 T HN 0.233 nan 8.240 nan 0.000 0.467 238 S N 1.050 116.736 115.700 -0.023 0.000 2.442 238 S HA -0.090 4.379 4.470 -0.003 0.000 0.236 238 S C 0.959 175.534 174.600 -0.042 0.000 1.007 238 S CA 0.984 59.157 58.200 -0.046 0.000 0.965 238 S CB -0.474 62.674 63.200 -0.086 0.000 0.773 238 S HN 0.388 nan 8.310 nan 0.000 0.504 239 K N -0.257 120.133 120.400 -0.017 0.000 3.162 239 K HA -0.076 4.242 4.320 -0.003 0.000 0.268 239 K C -1.374 175.214 176.600 -0.019 0.000 1.062 239 K CA 0.683 56.968 56.287 -0.004 0.000 0.769 239 K CB -1.983 30.512 32.500 -0.009 0.000 1.274 239 K HN 0.342 nan 8.250 nan 0.000 0.478 240 V N 1.665 121.568 119.914 -0.019 0.000 2.407 240 V HA 0.196 4.314 4.120 -0.003 0.000 0.291 240 V C 0.017 176.137 176.094 0.043 0.000 1.018 240 V CA -1.016 61.251 62.300 -0.055 0.000 0.842 240 V CB 1.628 33.336 31.823 -0.192 0.000 0.996 240 V HN 0.402 nan 8.190 nan 0.000 0.426 241 N N 5.293 123.996 118.700 0.006 0.000 2.394 241 N HA -0.008 4.730 4.740 -0.003 0.000 0.277 241 N C -0.901 174.609 175.510 0.000 0.000 1.346 241 N CA 0.475 53.519 53.050 -0.010 0.000 0.910 241 N CB -0.181 38.277 38.487 -0.048 0.000 1.201 241 N HN 0.634 nan 8.380 nan 0.000 0.488 242 Y N 0.638 120.836 120.300 -0.170 0.000 2.499 242 Y HA 0.816 5.364 4.550 -0.002 0.000 0.347 242 Y C 0.024 175.708 175.900 -0.360 0.000 0.987 242 Y CA -1.567 56.398 58.100 -0.225 0.000 1.044 242 Y CB 1.015 39.453 38.460 -0.036 0.000 1.245 242 Y HN 0.316 nan 8.280 nan 0.000 0.461 243 G N 1.638 110.028 108.800 -0.684 0.000 2.591 243 G HA2 0.577 4.535 3.960 -0.003 0.000 0.306 243 G HA3 0.577 4.535 3.960 -0.003 0.000 0.306 243 G C -2.008 172.622 174.900 -0.450 0.000 1.334 243 G CA -1.082 43.615 45.100 -0.671 0.000 0.981 243 G HN 0.677 nan 8.290 nan 0.000 0.491 244 V N 0.891 120.667 119.914 -0.229 0.000 2.427 244 V HA 0.776 4.895 4.120 -0.003 0.000 0.286 244 V C 0.449 176.586 176.094 0.072 0.000 1.034 244 V CA -0.375 61.907 62.300 -0.030 0.000 0.893 244 V CB 1.385 33.161 31.823 -0.078 0.000 0.982 244 V HN 0.858 nan 8.190 nan 0.000 0.452 245 T N 2.596 117.240 114.554 0.149 0.000 2.841 245 T HA 0.475 4.823 4.350 -0.003 0.000 0.296 245 T C -0.682 174.047 174.700 0.048 0.000 1.166 245 T CA -0.363 61.798 62.100 0.101 0.000 1.007 245 T CB 1.949 70.885 68.868 0.113 0.000 1.253 245 T HN 0.565 nan 8.240 nan 0.000 0.511 246 V N 3.510 123.434 119.914 0.017 0.000 2.814 246 V HA 0.231 4.349 4.120 -0.003 0.000 0.307 246 V C 0.285 176.362 176.094 -0.027 0.000 1.089 246 V CA 0.308 62.607 62.300 -0.001 0.000 1.212 246 V CB -0.145 31.673 31.823 -0.009 0.000 0.912 246 V HN 0.728 nan 8.190 nan 0.000 0.497 247 L N 8.070 129.281 121.223 -0.020 0.000 2.473 247 L HA 0.294 4.633 4.340 -0.003 0.000 0.268 247 L C -1.805 175.037 176.870 -0.046 0.000 1.215 247 L CA -1.307 53.510 54.840 -0.037 0.000 0.823 247 L CB 0.140 42.215 42.059 0.026 0.000 1.099 247 L HN 0.580 nan 8.230 nan 0.000 0.483 248 P HA 0.126 nan 4.420 nan 0.000 0.275 248 P C -0.942 176.448 177.300 0.149 0.000 1.270 248 P CA -0.442 62.554 63.100 -0.173 0.000 0.791 248 P CB 0.425 31.701 31.700 -0.708 0.000 1.089 249 T N -2.629 112.039 114.554 0.191 0.000 2.829 249 T HA 0.613 4.961 4.350 -0.003 0.000 0.280 249 T C -1.054 173.830 174.700 0.307 0.000 0.999 249 T CA -0.585 61.647 62.100 0.220 0.000 0.983 249 T CB 0.418 69.327 68.868 0.068 0.000 0.968 249 T HN 0.149 nan 8.240 nan 0.000 0.446 250 F N 2.780 122.735 119.950 0.009 0.000 2.436 250 F HA 0.514 5.040 4.527 -0.002 0.000 0.340 250 F C 0.877 176.585 175.800 -0.154 0.000 1.113 250 F CA -1.235 56.663 58.000 -0.170 0.000 1.022 250 F CB 1.205 39.965 39.000 -0.401 0.000 1.128 250 F HN 0.884 nan 8.300 nan 0.000 0.466 251 K N 4.369 124.272 120.400 -0.829 0.000 3.078 251 K HA -0.229 4.089 4.320 -0.003 0.000 0.261 251 K C 0.969 177.403 176.600 -0.276 0.000 0.947 251 K CA 0.847 56.777 56.287 -0.594 0.000 0.702 251 K CB -1.648 30.431 32.500 -0.702 0.000 1.318 251 K HN 1.271 nan 8.250 nan 0.000 0.473 252 G N -0.950 107.745 108.800 -0.175 0.000 2.212 252 G HA2 -0.331 3.628 3.960 -0.003 0.000 0.266 252 G HA3 -0.331 3.628 3.960 -0.003 0.000 0.266 252 G C -0.065 174.797 174.900 -0.062 0.000 0.978 252 G CA 0.630 45.673 45.100 -0.095 0.000 0.632 252 G HN 0.327 nan 8.290 nan 0.000 0.537 253 Q N 0.723 120.486 119.800 -0.062 0.000 2.222 253 Q HA 0.557 4.895 4.340 -0.003 0.000 0.252 253 Q C -2.469 173.536 176.000 0.009 0.000 0.926 253 Q CA -2.062 53.724 55.803 -0.029 0.000 0.899 253 Q CB 1.753 30.469 28.738 -0.036 0.000 1.250 253 Q HN 0.314 nan 8.270 nan 0.000 0.441 254 P HA 0.189 nan 4.420 nan 0.000 0.279 254 P C -0.521 176.789 177.300 0.017 0.000 1.252 254 P CA -0.477 62.638 63.100 0.024 0.000 0.811 254 P CB 0.780 32.482 31.700 0.004 0.000 1.035 255 S N 1.050 116.778 115.700 0.047 0.000 2.560 255 S HA 0.102 4.571 4.470 -0.003 0.000 0.284 255 S C 0.257 174.835 174.600 -0.037 0.000 1.327 255 S CA -0.032 58.170 58.200 0.004 0.000 1.055 255 S CB -0.265 62.990 63.200 0.092 0.000 0.868 255 S HN 0.267 nan 8.310 nan 0.000 0.506 256 K N 3.578 123.922 120.400 -0.094 0.000 2.540 256 K HA 0.307 4.626 4.320 -0.003 0.000 0.218 256 K C -2.603 173.981 176.600 -0.026 0.000 1.017 256 K CA -1.641 54.617 56.287 -0.048 0.000 1.029 256 K CB 1.316 33.794 32.500 -0.036 0.000 1.348 256 K HN 0.399 nan 8.250 nan 0.000 0.508 257 P HA 0.228 nan 4.420 nan 0.000 0.280 257 P C -0.499 176.932 177.300 0.218 0.000 1.272 257 P CA -0.607 62.498 63.100 0.008 0.000 0.819 257 P CB 0.684 32.350 31.700 -0.057 0.000 1.122 258 F N -0.353 119.624 119.950 0.045 0.000 2.406 258 F HA 0.195 4.720 4.527 -0.003 0.000 0.327 258 F C 0.643 176.521 175.800 0.131 0.000 1.153 258 F CA -0.794 57.283 58.000 0.128 0.000 1.218 258 F CB 0.318 39.458 39.000 0.234 0.000 1.215 258 F HN -0.087 nan 8.300 nan 0.000 0.570 259 V N 1.819 121.912 119.914 0.298 0.000 2.349 259 V HA 0.476 4.595 4.120 -0.003 0.000 0.284 259 V C 0.232 176.437 176.094 0.185 0.000 1.014 259 V CA -0.938 61.463 62.300 0.167 0.000 0.826 259 V CB 1.202 33.035 31.823 0.017 0.000 1.009 259 V HN 0.865 nan 8.190 nan 0.000 0.431 260 G N 3.764 112.693 108.800 0.215 0.000 2.329 260 G HA2 0.545 4.503 3.960 -0.003 0.000 0.309 260 G HA3 0.545 4.503 3.960 -0.003 0.000 0.309 260 G C -0.736 174.240 174.900 0.126 0.000 1.110 260 G CA -0.279 44.946 45.100 0.208 0.000 0.923 260 G HN 0.516 nan 8.290 nan 0.000 0.430 261 V N 4.313 124.308 119.914 0.135 0.000 2.384 261 V HA 0.267 4.385 4.120 -0.003 0.000 0.287 261 V C 0.118 176.214 176.094 0.003 0.000 1.020 261 V CA -0.872 61.428 62.300 0.001 0.000 0.850 261 V CB 1.435 33.162 31.823 -0.159 0.000 0.987 261 V HN 0.716 nan 8.190 nan 0.000 0.436 262 L N 5.500 126.712 121.223 -0.017 0.000 2.416 262 L HA 0.474 4.813 4.340 -0.003 0.000 0.272 262 L C 0.292 177.157 176.870 -0.009 0.000 1.161 262 L CA 1.300 56.124 54.840 -0.026 0.000 0.845 262 L CB 1.008 43.085 42.059 0.031 0.000 1.119 262 L HN 0.779 nan 8.230 nan 0.000 0.464 263 S N 3.074 118.732 115.700 -0.070 0.000 2.569 263 S HA 0.842 5.310 4.470 -0.003 0.000 0.280 263 S C -0.860 173.722 174.600 -0.030 0.000 1.111 263 S CA -0.476 57.681 58.200 -0.071 0.000 0.887 263 S CB 1.790 64.850 63.200 -0.233 0.000 1.095 263 S HN 0.870 nan 8.310 nan 0.000 0.476 264 A N 1.459 124.221 122.820 -0.096 0.000 2.253 264 A HA 0.743 5.061 4.320 -0.003 0.000 0.316 264 A C 0.376 177.895 177.584 -0.108 0.000 1.327 264 A CA -0.498 51.269 52.037 -0.450 0.000 0.917 264 A CB -0.055 18.573 19.000 -0.619 0.000 1.162 264 A HN 0.918 nan 8.150 nan 0.000 0.535 265 G N 1.314 110.082 108.800 -0.053 0.000 2.417 265 G HA2 0.585 4.543 3.960 -0.003 0.000 0.334 265 G HA3 0.585 4.543 3.960 -0.003 0.000 0.334 265 G C -0.614 174.108 174.900 -0.296 0.000 1.150 265 G CA -0.608 44.369 45.100 -0.206 0.000 0.923 265 G HN 0.667 nan 8.290 nan 0.000 0.485 266 I N 1.690 122.109 120.570 -0.253 0.000 2.354 266 I HA 0.143 4.311 4.170 -0.003 0.000 0.292 266 I C 0.092 176.111 176.117 -0.164 0.000 0.989 266 I CA -0.982 60.202 61.300 -0.194 0.000 1.188 266 I CB 1.606 39.520 38.000 -0.143 0.000 1.342 266 I HN 0.339 nan 8.210 nan 0.000 0.457 267 N N 4.321 122.941 118.700 -0.133 0.000 2.357 267 N HA -0.024 4.715 4.740 -0.003 0.000 0.257 267 N C 0.859 176.312 175.510 -0.095 0.000 1.250 267 N CA 0.359 53.360 53.050 -0.083 0.000 0.862 267 N CB 1.401 39.828 38.487 -0.100 0.000 1.066 267 N HN 0.799 nan 8.380 nan 0.000 0.468 268 A N 3.506 126.271 122.820 -0.091 0.000 2.121 268 A HA 0.022 4.340 4.320 -0.003 0.000 0.218 268 A C 1.725 179.256 177.584 -0.089 0.000 1.154 268 A CA 1.566 53.552 52.037 -0.085 0.000 0.679 268 A CB -0.233 18.718 19.000 -0.082 0.000 0.795 268 A HN 0.734 nan 8.150 nan 0.000 0.458 269 A N -1.035 121.718 122.820 -0.111 0.000 2.267 269 A HA 0.588 4.906 4.320 -0.003 0.000 0.213 269 A C 1.375 178.900 177.584 -0.098 0.000 1.192 269 A CA 0.791 52.761 52.037 -0.111 0.000 0.851 269 A CB -0.735 18.177 19.000 -0.146 0.000 0.881 269 A HN 0.732 nan 8.150 nan 0.000 0.494 270 S N 1.667 117.309 115.700 -0.096 0.000 2.498 270 S HA 0.422 4.890 4.470 -0.003 0.000 0.281 270 S C -0.631 173.936 174.600 -0.055 0.000 1.265 270 S CA -1.088 57.062 58.200 -0.083 0.000 1.071 270 S CB 0.004 63.151 63.200 -0.088 0.000 0.894 270 S HN 0.217 nan 8.310 nan 0.000 0.491 271 P HA -0.002 nan 4.420 nan 0.000 0.231 271 P C -0.250 177.044 177.300 -0.009 0.000 1.168 271 P CA 0.426 63.510 63.100 -0.026 0.000 0.779 271 P CB 0.131 31.817 31.700 -0.023 0.000 0.844 272 N N 0.161 118.855 118.700 -0.010 0.000 2.575 272 N HA 0.064 4.802 4.740 -0.003 0.000 0.275 272 N C 1.503 177.022 175.510 0.015 0.000 1.202 272 N CA 0.082 53.140 53.050 0.013 0.000 0.945 272 N CB 0.167 38.664 38.487 0.017 0.000 1.247 272 N HN 0.205 nan 8.380 nan 0.000 0.510 273 K N 0.917 121.322 120.400 0.009 0.000 2.057 273 K HA -0.138 4.180 4.320 -0.003 0.000 0.207 273 K C 1.789 178.421 176.600 0.053 0.000 1.049 273 K CA 1.027 57.323 56.287 0.015 0.000 0.931 273 K CB -0.387 32.117 32.500 0.005 0.000 0.714 273 K HN 0.072 nan 8.250 nan 0.000 0.440 274 E N 0.444 120.681 120.200 0.062 0.000 2.085 274 E HA -0.083 4.265 4.350 -0.003 0.000 0.194 274 E C 2.095 178.772 176.600 0.127 0.000 0.994 274 E CA 1.213 57.666 56.400 0.088 0.000 0.801 274 E CB -0.221 29.524 29.700 0.074 0.000 0.743 274 E HN 0.607 nan 8.360 nan 0.000 0.453 275 L N -0.034 121.267 121.223 0.130 0.000 2.093 275 L HA -0.116 4.223 4.340 -0.003 0.000 0.208 275 L C 2.502 179.473 176.870 0.168 0.000 1.085 275 L CA 0.985 55.943 54.840 0.198 0.000 0.755 275 L CB -0.467 41.710 42.059 0.196 0.000 0.904 275 L HN 0.044 nan 8.230 nan 0.000 0.435 276 A N 0.978 123.852 122.820 0.090 0.000 1.858 276 A HA -0.275 4.044 4.320 -0.003 0.000 0.216 276 A C 2.321 180.012 177.584 0.179 0.000 1.190 276 A CA 2.137 54.205 52.037 0.051 0.000 0.617 276 A CB -0.504 18.491 19.000 -0.008 0.000 0.827 276 A HN 0.371 nan 8.150 nan 0.000 0.443 277 K N -0.098 120.425 120.400 0.205 0.000 2.152 277 K HA -0.223 4.095 4.320 -0.003 0.000 0.206 277 K C 1.778 178.521 176.600 0.238 0.000 1.048 277 K CA 2.024 58.485 56.287 0.289 0.000 0.933 277 K CB -0.158 32.483 32.500 0.235 0.000 0.721 277 K HN 0.385 nan 8.250 nan 0.000 0.447 278 E N 0.149 120.492 120.200 0.239 0.000 2.028 278 E HA -0.140 4.209 4.350 -0.003 0.000 0.191 278 E C 1.661 178.488 176.600 0.378 0.000 0.988 278 E CA 1.518 58.096 56.400 0.295 0.000 0.799 278 E CB -0.465 29.454 29.700 0.366 0.000 0.755 278 E HN 0.424 nan 8.360 nan 0.000 0.447 279 F N 0.307 120.284 119.950 0.045 0.000 2.069 279 F HA -0.206 4.319 4.527 -0.003 0.000 0.298 279 F C 1.794 177.622 175.800 0.046 0.000 1.113 279 F CA 1.564 59.410 58.000 -0.257 0.000 1.214 279 F CB -0.030 38.566 39.000 -0.673 0.000 0.978 279 F HN 0.038 nan 8.300 nan 0.000 0.474 280 L N -0.250 121.281 121.223 0.514 0.000 2.162 280 L HA -0.090 4.248 4.340 -0.003 0.000 0.205 280 L C 2.364 179.310 176.870 0.126 0.000 1.086 280 L CA 1.086 56.192 54.840 0.444 0.000 0.778 280 L CB -0.705 41.662 42.059 0.515 0.000 0.928 280 L HN 0.109 nan 8.230 nan 0.000 0.446 281 E N 0.348 120.526 120.200 -0.038 0.000 2.072 281 E HA -0.118 4.230 4.350 -0.003 0.000 0.191 281 E C 1.176 177.508 176.600 -0.447 0.000 0.985 281 E CA 1.053 57.176 56.400 -0.462 0.000 0.801 281 E CB 0.083 29.486 29.700 -0.495 0.000 0.750 281 E HN 0.549 nan 8.360 nan 0.000 0.452 282 N N -1.311 117.287 118.700 -0.170 0.000 2.197 282 N HA 0.039 4.778 4.740 -0.003 0.000 0.201 282 N C 0.635 175.965 175.510 -0.300 0.000 1.148 282 N CA 0.268 53.178 53.050 -0.233 0.000 0.883 282 N CB 0.565 38.926 38.487 -0.210 0.000 1.012 282 N HN 0.170 nan 8.380 nan 0.000 0.507 283 Y N 0.168 120.400 120.300 -0.115 0.000 2.678 283 Y HA 0.208 4.756 4.550 -0.002 0.000 0.274 283 Y C 1.951 177.741 175.900 -0.184 0.000 1.114 283 Y CA -0.135 57.863 58.100 -0.170 0.000 1.274 283 Y CB 0.024 38.321 38.460 -0.272 0.000 1.438 283 Y HN -0.124 nan 8.280 nan 0.000 0.493 284 L N 0.001 121.238 121.223 0.023 0.000 2.084 284 L HA 0.116 4.454 4.340 -0.003 0.000 0.202 284 L C 0.910 177.830 176.870 0.084 0.000 1.074 284 L CA 1.615 56.515 54.840 0.099 0.000 0.757 284 L CB -0.489 41.786 42.059 0.360 0.000 0.918 284 L HN 0.110 nan 8.230 nan 0.000 0.444 285 L N 1.514 122.804 121.223 0.112 0.000 2.803 285 L HA 0.120 4.458 4.340 -0.003 0.000 0.241 285 L C -0.204 176.699 176.870 0.054 0.000 1.404 285 L CA -0.028 54.883 54.840 0.118 0.000 1.211 285 L CB -1.449 40.765 42.059 0.258 0.000 1.585 285 L HN 0.445 nan 8.230 nan 0.000 0.430 286 T N -6.749 107.789 114.554 -0.026 0.000 2.901 286 T HA 0.288 4.637 4.350 -0.003 0.000 0.293 286 T C 0.605 175.219 174.700 -0.144 0.000 1.084 286 T CA -0.921 61.138 62.100 -0.068 0.000 1.008 286 T CB 2.004 70.810 68.868 -0.103 0.000 1.170 286 T HN -0.079 nan 8.240 nan 0.000 0.509 287 D N 0.645 120.964 120.400 -0.135 0.000 2.160 287 D HA -0.147 4.492 4.640 -0.003 0.000 0.189 287 D C 1.749 177.822 176.300 -0.377 0.000 1.003 287 D CA 1.712 55.570 54.000 -0.236 0.000 0.846 287 D CB -0.113 40.657 40.800 -0.050 0.000 0.949 287 D HN 0.755 nan 8.370 nan 0.000 0.446 288 E N -0.250 119.829 120.200 -0.202 0.000 2.208 288 E HA 0.002 4.350 4.350 -0.003 0.000 0.193 288 E C 2.046 178.551 176.600 -0.158 0.000 0.988 288 E CA 1.058 57.364 56.400 -0.158 0.000 0.828 288 E CB -0.541 29.106 29.700 -0.087 0.000 0.763 288 E HN 0.294 nan 8.360 nan 0.000 0.478 289 G N 0.370 109.080 108.800 -0.150 0.000 2.414 289 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.215 289 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.215 289 G C 1.518 176.342 174.900 -0.126 0.000 1.188 289 G CA 0.766 45.809 45.100 -0.097 0.000 0.783 289 G HN 0.251 nan 8.290 nan 0.000 0.537 290 L N 0.256 121.337 121.223 -0.236 0.000 2.056 290 L HA -0.027 4.311 4.340 -0.003 0.000 0.207 290 L C 2.737 179.425 176.870 -0.303 0.000 1.078 290 L CA 1.503 56.189 54.840 -0.255 0.000 0.749 290 L CB -0.538 41.333 42.059 -0.313 0.000 0.901 290 L HN 0.405 nan 8.230 nan 0.000 0.433 291 E N 0.768 120.623 120.200 -0.573 0.000 2.086 291 E HA -0.328 4.020 4.350 -0.003 0.000 0.205 291 E C 2.164 178.731 176.600 -0.055 0.000 1.027 291 E CA 1.860 58.118 56.400 -0.237 0.000 0.830 291 E CB -0.077 29.507 29.700 -0.192 0.000 0.751 291 E HN 0.445 nan 8.360 nan 0.000 0.456 292 A N 0.349 123.124 122.820 -0.076 0.000 1.877 292 A HA -0.157 4.162 4.320 -0.003 0.000 0.216 292 A C 2.478 180.050 177.584 -0.021 0.000 1.186 292 A CA 1.756 53.774 52.037 -0.032 0.000 0.620 292 A CB -0.773 18.211 19.000 -0.027 0.000 0.822 292 A HN 0.252 nan 8.150 nan 0.000 0.443 293 V N 0.654 120.553 119.914 -0.025 0.000 2.343 293 V HA -0.255 3.864 4.120 -0.003 0.000 0.247 293 V C 2.387 178.480 176.094 -0.003 0.000 1.051 293 V CA 2.288 64.575 62.300 -0.023 0.000 1.036 293 V CB -1.169 30.638 31.823 -0.026 0.000 0.654 293 V HN 0.708 nan 8.190 nan 0.000 0.451 294 N N 0.697 119.418 118.700 0.036 0.000 2.149 294 N HA -0.188 4.551 4.740 -0.003 0.000 0.188 294 N C 1.836 177.383 175.510 0.061 0.000 1.019 294 N CA 1.932 55.033 53.050 0.085 0.000 0.857 294 N CB -0.285 38.320 38.487 0.196 0.000 0.997 294 N HN 0.512 nan 8.380 nan 0.000 0.426 295 K N 0.358 120.784 120.400 0.042 0.000 2.026 295 K HA -0.113 4.205 4.320 -0.003 0.000 0.208 295 K C 1.931 178.530 176.600 -0.001 0.000 1.048 295 K CA 1.817 58.120 56.287 0.028 0.000 0.929 295 K CB -1.254 31.257 32.500 0.019 0.000 0.713 295 K HN 0.436 nan 8.250 nan 0.000 0.439 296 D N -0.490 119.892 120.400 -0.031 0.000 2.144 296 D HA -0.054 4.584 4.640 -0.003 0.000 0.200 296 D C 0.419 176.681 176.300 -0.063 0.000 0.978 296 D CA 1.365 55.320 54.000 -0.075 0.000 0.833 296 D CB 0.126 40.842 40.800 -0.141 0.000 0.961 296 D HN 0.424 nan 8.370 nan 0.000 0.470 297 K N -0.570 119.809 120.400 -0.034 0.000 2.589 297 K HA 0.315 4.634 4.320 -0.003 0.000 0.253 297 K C -2.851 173.763 176.600 0.024 0.000 0.974 297 K CA -1.693 54.586 56.287 -0.013 0.000 0.835 297 K CB 2.114 34.590 32.500 -0.039 0.000 1.272 297 K HN -0.245 nan 8.250 nan 0.000 0.444 298 P HA 0.031 nan 4.420 nan 0.000 0.266 298 P C -0.234 177.101 177.300 0.057 0.000 1.195 298 P CA 0.009 63.154 63.100 0.075 0.000 0.768 298 P CB 0.669 32.430 31.700 0.103 0.000 0.838 299 L N 1.278 122.545 121.223 0.072 0.000 2.808 299 L HA 0.275 4.614 4.340 -0.003 0.000 0.246 299 L C 1.604 178.503 176.870 0.050 0.000 1.153 299 L CA 0.198 55.072 54.840 0.056 0.000 0.956 299 L CB -0.345 41.761 42.059 0.077 0.000 1.270 299 L HN 0.663 nan 8.230 nan 0.000 0.528 300 G N 1.249 110.079 108.800 0.050 0.000 2.574 300 G HA2 -0.328 3.631 3.960 -0.003 0.000 0.286 300 G HA3 -0.328 3.631 3.960 -0.003 0.000 0.286 300 G C 0.243 175.197 174.900 0.090 0.000 1.212 300 G CA -0.069 45.060 45.100 0.049 0.000 0.979 300 G HN 0.512 nan 8.290 nan 0.000 0.557 301 A N -0.276 122.603 122.820 0.098 0.000 2.371 301 A HA 0.712 5.030 4.320 -0.003 0.000 0.257 301 A C 0.677 178.323 177.584 0.103 0.000 1.089 301 A CA 0.685 52.791 52.037 0.116 0.000 0.794 301 A CB 0.621 19.715 19.000 0.157 0.000 1.029 301 A HN 2.299 nan 8.150 nan 0.000 0.488 302 V N -1.268 118.698 119.914 0.088 0.000 2.919 302 V HA 0.768 4.887 4.120 -0.003 0.000 0.316 302 V C 0.947 177.007 176.094 -0.056 0.000 1.077 302 V CA -0.134 62.197 62.300 0.053 0.000 0.977 302 V CB 1.024 32.921 31.823 0.122 0.000 1.039 302 V HN 1.331 nan 8.190 nan 0.000 0.441 303 A N 2.176 124.916 122.820 -0.135 0.000 2.015 303 A HA 0.125 4.443 4.320 -0.003 0.000 0.219 303 A C 1.161 178.411 177.584 -0.557 0.000 1.163 303 A CA 0.979 52.811 52.037 -0.341 0.000 0.646 303 A CB -0.476 18.317 19.000 -0.346 0.000 0.806 303 A HN 0.982 nan 8.150 nan 0.000 0.448 304 L N 1.149 122.173 121.223 -0.332 0.000 2.407 304 L HA 0.175 4.514 4.340 -0.003 0.000 0.282 304 L C 1.043 177.708 176.870 -0.341 0.000 1.110 304 L CA 0.135 54.808 54.840 -0.279 0.000 0.863 304 L CB 0.296 42.316 42.059 -0.064 0.000 1.207 304 L HN 0.313 nan 8.230 nan 0.000 0.454 305 K N 1.449 121.552 120.400 -0.495 0.000 2.113 305 K HA -0.209 4.109 4.320 -0.003 0.000 0.208 305 K C 1.932 178.483 176.600 -0.081 0.000 1.047 305 K CA 1.689 57.754 56.287 -0.369 0.000 0.928 305 K CB -0.352 32.055 32.500 -0.155 0.000 0.716 305 K HN 0.838 nan 8.250 nan 0.000 0.446 306 S N 0.678 116.358 115.700 -0.033 0.000 2.345 306 S HA -0.208 4.261 4.470 -0.003 0.000 0.220 306 S C 2.104 176.757 174.600 0.088 0.000 1.031 306 S CA 0.880 59.103 58.200 0.038 0.000 0.996 306 S CB -0.734 62.495 63.200 0.049 0.000 0.882 306 S HN 0.369 nan 8.310 nan 0.000 0.445 307 Y N 2.560 122.835 120.300 -0.042 0.000 2.373 307 Y HA 0.088 4.637 4.550 -0.002 0.000 0.293 307 Y C 2.462 178.356 175.900 -0.009 0.000 1.129 307 Y CA 1.305 59.392 58.100 -0.021 0.000 1.226 307 Y CB -0.537 37.910 38.460 -0.021 0.000 1.000 307 Y HN 0.361 nan 8.280 nan 0.000 0.549 308 E N 0.775 120.949 120.200 -0.044 0.000 2.058 308 E HA -0.228 4.121 4.350 -0.003 0.000 0.194 308 E C 1.940 178.510 176.600 -0.050 0.000 0.997 308 E CA 2.111 58.472 56.400 -0.065 0.000 0.801 308 E CB -0.284 29.419 29.700 0.004 0.000 0.746 308 E HN 0.592 nan 8.360 nan 0.000 0.450 309 E N 0.044 120.242 120.200 -0.003 0.000 2.118 309 E HA -0.225 4.123 4.350 -0.003 0.000 0.195 309 E C 2.045 178.623 176.600 -0.037 0.000 0.992 309 E CA 1.231 57.636 56.400 0.009 0.000 0.804 309 E CB -0.104 29.616 29.700 0.034 0.000 0.741 309 E HN 0.395 nan 8.360 nan 0.000 0.458 310 E N 0.316 120.464 120.200 -0.086 0.000 2.107 310 E HA -0.130 4.219 4.350 -0.003 0.000 0.191 310 E C 2.015 178.509 176.600 -0.178 0.000 0.982 310 E CA 0.485 56.818 56.400 -0.112 0.000 0.809 310 E CB 0.130 29.777 29.700 -0.088 0.000 0.756 310 E HN 0.250 nan 8.360 nan 0.000 0.459 311 L N 0.179 121.225 121.223 -0.294 0.000 2.240 311 L HA -0.029 4.310 4.340 -0.003 0.000 0.211 311 L C 2.477 179.290 176.870 -0.095 0.000 1.106 311 L CA 0.559 55.256 54.840 -0.237 0.000 0.793 311 L CB -0.279 41.589 42.059 -0.318 0.000 0.927 311 L HN 0.143 nan 8.230 nan 0.000 0.446 312 A N 0.793 123.576 122.820 -0.062 0.000 2.076 312 A HA -0.275 4.044 4.320 -0.003 0.000 0.220 312 A C 2.606 180.178 177.584 -0.020 0.000 1.160 312 A CA 2.057 54.086 52.037 -0.013 0.000 0.653 312 A CB -0.648 18.357 19.000 0.009 0.000 0.801 312 A HN 0.398 nan 8.150 nan 0.000 0.455 313 K N 0.038 120.417 120.400 -0.035 0.000 2.228 313 K HA -0.189 4.129 4.320 -0.003 0.000 0.205 313 K C 0.874 177.450 176.600 -0.040 0.000 1.045 313 K CA 1.645 57.912 56.287 -0.034 0.000 0.931 313 K CB -0.812 31.667 32.500 -0.036 0.000 0.727 313 K HN 0.592 nan 8.250 nan 0.000 0.458 314 D N -0.132 120.244 120.400 -0.040 0.000 2.325 314 D HA 0.116 4.755 4.640 -0.003 0.000 0.251 314 D C -1.563 174.702 176.300 -0.059 0.000 1.196 314 D CA -2.539 51.428 54.000 -0.055 0.000 0.866 314 D CB 1.647 42.428 40.800 -0.031 0.000 1.101 314 D HN 0.060 nan 8.370 nan 0.000 0.476 315 P HA -0.181 nan 4.420 nan 0.000 0.216 315 P C 1.112 178.359 177.300 -0.088 0.000 1.150 315 P CA 1.113 64.162 63.100 -0.085 0.000 0.843 315 P CB 0.430 32.060 31.700 -0.117 0.000 0.787 316 R N -0.422 119.970 120.500 -0.181 0.000 2.073 316 R HA -0.030 4.308 4.340 -0.003 0.000 0.234 316 R C 2.686 179.044 176.300 0.096 0.000 1.134 316 R CA 1.213 57.168 56.100 -0.241 0.000 0.952 316 R CB -0.967 28.832 30.300 -0.836 0.000 0.850 316 R HN 0.218 nan 8.270 nan 0.000 0.433 317 I N 0.922 121.586 120.570 0.157 0.000 2.226 317 I HA -0.257 3.911 4.170 -0.003 0.000 0.245 317 I C 2.612 178.822 176.117 0.154 0.000 1.100 317 I CA 1.227 62.675 61.300 0.246 0.000 1.374 317 I CB -0.423 37.681 38.000 0.173 0.000 1.057 317 I HN 0.233 nan 8.210 nan 0.000 0.413 318 A N 0.613 123.485 122.820 0.085 0.000 1.978 318 A HA -0.168 4.151 4.320 -0.003 0.000 0.220 318 A C 2.479 180.106 177.584 0.073 0.000 1.170 318 A CA 1.879 53.956 52.037 0.067 0.000 0.636 318 A CB -0.650 18.369 19.000 0.031 0.000 0.810 318 A HN 0.462 nan 8.150 nan 0.000 0.448 319 A N -1.258 121.609 122.820 0.079 0.000 1.930 319 A HA 0.012 4.330 4.320 -0.003 0.000 0.215 319 A C 2.272 179.919 177.584 0.104 0.000 1.176 319 A CA 1.998 54.082 52.037 0.078 0.000 0.632 319 A CB -1.095 17.948 19.000 0.072 0.000 0.819 319 A HN 0.401 nan 8.150 nan 0.000 0.445 320 T N -0.072 114.580 114.554 0.162 0.000 2.684 320 T HA -0.220 4.128 4.350 -0.003 0.000 0.267 320 T C 1.951 176.722 174.700 0.118 0.000 1.036 320 T CA 2.045 64.239 62.100 0.155 0.000 1.148 320 T CB -0.313 68.673 68.868 0.197 0.000 0.863 320 T HN 0.414 nan 8.240 nan 0.000 0.436 321 M N 1.551 121.231 119.600 0.133 0.000 2.065 321 M HA -0.055 4.423 4.480 -0.003 0.000 0.259 321 M C 2.141 178.489 176.300 0.080 0.000 1.069 321 M CA 1.668 57.054 55.300 0.144 0.000 1.110 321 M CB -0.665 32.037 32.600 0.169 0.000 1.328 321 M HN 0.269 nan 8.290 nan 0.000 0.405 322 E N -0.658 119.573 120.200 0.052 0.000 2.118 322 E HA -0.241 4.107 4.350 -0.003 0.000 0.195 322 E C 1.689 178.286 176.600 -0.006 0.000 0.992 322 E CA 1.365 57.773 56.400 0.014 0.000 0.804 322 E CB -0.133 29.576 29.700 0.014 0.000 0.741 322 E HN 0.569 nan 8.360 nan 0.000 0.458 323 N N 0.077 118.784 118.700 0.011 0.000 2.244 323 N HA -0.114 4.625 4.740 -0.003 0.000 0.183 323 N C 1.560 177.048 175.510 -0.037 0.000 1.016 323 N CA 1.130 54.178 53.050 -0.003 0.000 0.866 323 N CB -0.138 38.361 38.487 0.019 0.000 0.980 323 N HN 0.221 nan 8.380 nan 0.000 0.430 324 A N 0.993 123.787 122.820 -0.045 0.000 1.929 324 A HA -0.087 4.231 4.320 -0.003 0.000 0.216 324 A C 2.141 179.497 177.584 -0.379 0.000 1.176 324 A CA 0.878 52.831 52.037 -0.140 0.000 0.628 324 A CB -0.400 18.567 19.000 -0.055 0.000 0.816 324 A HN 0.272 nan 8.150 nan 0.000 0.444 325 Q N -0.212 119.404 119.800 -0.307 0.000 2.084 325 Q HA -0.175 4.163 4.340 -0.003 0.000 0.202 325 Q C 1.691 177.540 176.000 -0.251 0.000 0.978 325 Q CA 1.790 57.374 55.803 -0.364 0.000 0.844 325 Q CB -0.163 28.524 28.738 -0.085 0.000 0.898 325 Q HN 0.648 nan 8.270 nan 0.000 0.426 326 K N -0.161 120.154 120.400 -0.142 0.000 2.418 326 K HA 0.057 4.375 4.320 -0.003 0.000 0.195 326 K C 1.055 177.612 176.600 -0.072 0.000 1.035 326 K CA 0.365 56.601 56.287 -0.085 0.000 1.003 326 K CB 0.260 32.732 32.500 -0.047 0.000 0.793 326 K HN 0.121 nan 8.250 nan 0.000 0.494 327 G N 1.102 109.844 108.800 -0.096 0.000 2.504 327 G HA2 0.104 4.062 3.960 -0.003 0.000 0.257 327 G HA3 0.104 4.062 3.960 -0.003 0.000 0.257 327 G C -0.957 173.952 174.900 0.016 0.000 1.451 327 G CA -0.317 44.770 45.100 -0.022 0.000 1.059 327 G HN 0.093 nan 8.290 nan 0.000 0.550 328 E N -1.267 119.021 120.200 0.147 0.000 2.246 328 E HA 0.397 4.746 4.350 -0.003 0.000 0.266 328 E C -0.355 176.354 176.600 0.183 0.000 0.880 328 E CA -0.545 55.990 56.400 0.226 0.000 0.762 328 E CB 1.668 31.649 29.700 0.470 0.000 1.180 328 E HN 0.310 nan 8.360 nan 0.000 0.416 329 I N 3.998 124.617 120.570 0.081 0.000 2.598 329 I HA 0.028 4.196 4.170 -0.003 0.000 0.284 329 I C 0.719 176.815 176.117 -0.035 0.000 1.140 329 I CA 0.391 61.714 61.300 0.038 0.000 1.420 329 I CB 0.444 38.492 38.000 0.080 0.000 1.387 329 I HN 0.507 nan 8.210 nan 0.000 0.553 330 M N 9.153 128.647 119.600 -0.177 0.000 2.251 330 M HA 0.210 4.689 4.480 -0.003 0.000 0.346 330 M C -2.235 173.890 176.300 -0.292 0.000 1.499 330 M CA -1.354 53.556 55.300 -0.650 0.000 1.128 330 M CB 0.471 32.718 32.600 -0.588 0.000 1.809 330 M HN 0.196 nan 8.290 nan 0.000 0.464 331 P HA -0.010 nan 4.420 nan 0.000 0.265 331 P C -0.593 176.448 177.300 -0.432 0.000 1.193 331 P CA 0.145 62.904 63.100 -0.569 0.000 0.765 331 P CB 0.307 31.448 31.700 -0.930 0.000 0.823 332 N N 3.295 121.840 118.700 -0.258 0.000 2.276 332 N HA 0.029 4.767 4.740 -0.003 0.000 0.212 332 N C 0.500 175.934 175.510 -0.126 0.000 1.127 332 N CA -0.074 52.874 53.050 -0.170 0.000 0.834 332 N CB -0.352 38.131 38.487 -0.008 0.000 1.014 332 N HN 0.403 nan 8.380 nan 0.000 0.491 333 I N -2.361 118.043 120.570 -0.276 0.000 2.945 333 I HA 0.290 4.458 4.170 -0.003 0.000 0.292 333 I C -1.275 174.717 176.117 -0.209 0.000 1.093 333 I CA -1.836 59.320 61.300 -0.240 0.000 1.336 333 I CB 0.410 38.136 38.000 -0.457 0.000 1.435 333 I HN -0.306 nan 8.210 nan 0.000 0.593 334 P HA -0.089 nan 4.420 nan 0.000 0.220 334 P C 1.123 178.363 177.300 -0.100 0.000 1.152 334 P CA 1.211 64.254 63.100 -0.095 0.000 0.812 334 P CB 0.094 31.764 31.700 -0.051 0.000 0.792 335 Q N -1.258 118.437 119.800 -0.175 0.000 2.508 335 Q HA -0.057 4.281 4.340 -0.003 0.000 0.214 335 Q C 2.017 178.057 176.000 0.066 0.000 0.979 335 Q CA 0.892 56.641 55.803 -0.090 0.000 0.911 335 Q CB -0.758 27.835 28.738 -0.243 0.000 0.969 335 Q HN 0.144 nan 8.270 nan 0.000 0.504 336 M N -0.644 118.907 119.600 -0.082 0.000 2.200 336 M HA -0.088 4.391 4.480 -0.003 0.000 0.265 336 M C 1.641 177.925 176.300 -0.027 0.000 1.066 336 M CA 1.357 56.604 55.300 -0.088 0.000 1.127 336 M CB -0.201 32.211 32.600 -0.312 0.000 1.379 336 M HN 0.083 nan 8.290 nan 0.000 0.420 337 S N 0.806 116.536 115.700 0.050 0.000 2.372 337 S HA -0.232 4.236 4.470 -0.003 0.000 0.227 337 S C 2.109 176.859 174.600 0.251 0.000 1.044 337 S CA 1.578 59.876 58.200 0.163 0.000 1.050 337 S CB -1.182 62.073 63.200 0.092 0.000 0.901 337 S HN 0.669 nan 8.310 nan 0.000 0.447 338 A N 1.794 124.743 122.820 0.215 0.000 1.865 338 A HA -0.087 4.231 4.320 -0.003 0.000 0.217 338 A C 1.911 179.705 177.584 0.349 0.000 1.191 338 A CA 1.759 53.952 52.037 0.259 0.000 0.623 338 A CB -1.077 18.047 19.000 0.206 0.000 0.826 338 A HN 0.456 nan 8.150 nan 0.000 0.444 339 F N -0.649 119.367 119.950 0.111 0.000 2.043 339 F HA -0.254 4.271 4.527 -0.003 0.000 0.297 339 F C 2.112 177.965 175.800 0.089 0.000 1.118 339 F CA 1.552 59.538 58.000 -0.022 0.000 1.202 339 F CB -1.134 37.731 39.000 -0.225 0.000 0.965 339 F HN 0.465 nan 8.300 nan 0.000 0.482 340 W N -0.944 120.728 121.300 0.619 0.000 2.302 340 W HA -0.360 4.299 4.660 -0.003 0.000 0.320 340 W C 2.675 179.364 176.519 0.285 0.000 1.241 340 W CA 1.555 59.145 57.345 0.407 0.000 1.264 340 W CB -0.983 28.609 29.460 0.220 0.000 1.154 340 W HN 0.258 nan 8.180 nan 0.000 0.483 341 Y N 0.445 121.012 120.300 0.445 0.000 2.242 341 Y HA -0.148 4.400 4.550 -0.003 0.000 0.291 341 Y C 2.202 178.200 175.900 0.164 0.000 1.137 341 Y CA 1.898 60.143 58.100 0.241 0.000 1.181 341 Y CB -0.651 37.917 38.460 0.180 0.000 0.989 341 Y HN -0.079 nan 8.280 nan 0.000 0.527 342 A N -0.587 122.285 122.820 0.087 0.000 1.898 342 A HA -0.116 4.203 4.320 -0.003 0.000 0.216 342 A C 2.245 179.758 177.584 -0.118 0.000 1.181 342 A CA 1.860 53.853 52.037 -0.073 0.000 0.620 342 A CB -1.204 17.785 19.000 -0.020 0.000 0.819 342 A HN 0.322 nan 8.150 nan 0.000 0.442 343 V N -0.028 119.855 119.914 -0.051 0.000 2.358 343 V HA -0.220 3.899 4.120 -0.003 0.000 0.246 343 V C 2.594 178.720 176.094 0.054 0.000 1.047 343 V CA 2.198 64.490 62.300 -0.013 0.000 1.035 343 V CB -0.853 30.982 31.823 0.020 0.000 0.658 343 V HN 0.682 nan 8.190 nan 0.000 0.452 344 R N 0.561 121.111 120.500 0.083 0.000 2.112 344 R HA -0.215 4.123 4.340 -0.003 0.000 0.242 344 R C 2.309 178.576 176.300 -0.055 0.000 1.137 344 R CA 2.654 58.771 56.100 0.028 0.000 0.944 344 R CB -0.929 29.377 30.300 0.010 0.000 0.857 344 R HN 0.532 nan 8.270 nan 0.000 0.435 345 T N 0.322 114.772 114.554 -0.174 0.000 2.746 345 T HA -0.114 4.235 4.350 -0.003 0.000 0.267 345 T C 1.853 176.499 174.700 -0.089 0.000 1.039 345 T CA 1.363 63.360 62.100 -0.171 0.000 1.142 345 T CB -0.535 68.163 68.868 -0.284 0.000 0.866 345 T HN 0.490 nan 8.240 nan 0.000 0.444 346 A N 1.129 123.903 122.820 -0.077 0.000 1.883 346 A HA -0.093 4.225 4.320 -0.003 0.000 0.217 346 A C 2.619 180.192 177.584 -0.017 0.000 1.186 346 A CA 1.679 53.690 52.037 -0.044 0.000 0.624 346 A CB -1.155 17.819 19.000 -0.043 0.000 0.822 346 A HN 0.352 nan 8.150 nan 0.000 0.444 347 V N -0.311 119.607 119.914 0.007 0.000 2.261 347 V HA -0.259 3.859 4.120 -0.003 0.000 0.246 347 V C 2.413 178.509 176.094 0.004 0.000 1.047 347 V CA 2.132 64.446 62.300 0.024 0.000 1.015 347 V CB -0.730 31.133 31.823 0.067 0.000 0.642 347 V HN 0.521 nan 8.190 nan 0.000 0.446 348 I N 0.716 121.285 120.570 -0.003 0.000 2.208 348 I HA -0.215 3.954 4.170 -0.003 0.000 0.245 348 I C 2.231 178.338 176.117 -0.017 0.000 1.097 348 I CA 1.546 62.840 61.300 -0.010 0.000 1.363 348 I CB -0.643 37.349 38.000 -0.013 0.000 1.051 348 I HN 0.313 nan 8.210 nan 0.000 0.413 349 N N 0.580 119.267 118.700 -0.022 0.000 2.142 349 N HA -0.091 4.647 4.740 -0.003 0.000 0.186 349 N C 1.891 177.390 175.510 -0.019 0.000 1.023 349 N CA 1.561 54.598 53.050 -0.021 0.000 0.852 349 N CB -0.508 37.963 38.487 -0.026 0.000 0.998 349 N HN 0.393 nan 8.380 nan 0.000 0.424 350 A N 0.430 123.240 122.820 -0.018 0.000 2.015 350 A HA 0.149 4.467 4.320 -0.003 0.000 0.219 350 A C 2.200 179.772 177.584 -0.020 0.000 1.163 350 A CA 1.532 53.558 52.037 -0.018 0.000 0.646 350 A CB -0.514 18.476 19.000 -0.017 0.000 0.806 350 A HN 0.299 nan 8.150 nan 0.000 0.448 351 A N 0.077 122.886 122.820 -0.019 0.000 2.016 351 A HA 0.039 4.357 4.320 -0.003 0.000 0.217 351 A C 2.327 179.895 177.584 -0.026 0.000 1.162 351 A CA 1.830 53.852 52.037 -0.024 0.000 0.662 351 A CB -0.490 18.497 19.000 -0.023 0.000 0.812 351 A HN 0.816 nan 8.150 nan 0.000 0.450 352 S N -2.843 112.844 115.700 -0.022 0.000 2.492 352 S HA 0.412 4.881 4.470 -0.003 0.000 0.218 352 S C 1.454 176.041 174.600 -0.021 0.000 1.016 352 S CA 1.037 59.224 58.200 -0.021 0.000 0.916 352 S CB 0.180 63.370 63.200 -0.017 0.000 0.791 352 S HN 1.748 nan 8.310 nan 0.000 0.513 353 G N 0.940 109.728 108.800 -0.020 0.000 2.179 353 G HA2 -0.236 3.723 3.960 -0.003 0.000 0.220 353 G HA3 -0.236 3.723 3.960 -0.003 0.000 0.220 353 G C 0.991 175.882 174.900 -0.015 0.000 0.990 353 G CA 0.529 45.618 45.100 -0.019 0.000 0.646 353 G HN 0.869 nan 8.290 nan 0.000 0.517 354 R N -0.424 120.067 120.500 -0.014 0.000 2.148 354 R HA 0.421 4.760 4.340 -0.003 0.000 0.227 354 R C 1.244 177.537 176.300 -0.012 0.000 1.103 354 R CA 2.198 58.290 56.100 -0.012 0.000 0.983 354 R CB -0.285 30.008 30.300 -0.011 0.000 0.874 354 R HN 0.659 nan 8.270 nan 0.000 0.451 355 Q N -1.318 118.473 119.800 -0.014 0.000 2.501 355 Q HA 0.384 4.722 4.340 -0.003 0.000 0.288 355 Q C -0.846 175.145 176.000 -0.015 0.000 1.051 355 Q CA -0.325 55.469 55.803 -0.014 0.000 0.788 355 Q CB 2.379 31.107 28.738 -0.016 0.000 1.469 355 Q HN 0.447 nan 8.270 nan 0.000 0.416 356 T N -2.838 111.708 114.554 -0.014 0.000 2.881 356 T HA 0.304 4.652 4.350 -0.003 0.000 0.278 356 T C 1.234 175.924 174.700 -0.015 0.000 0.982 356 T CA -0.623 61.469 62.100 -0.014 0.000 0.989 356 T CB 0.730 69.591 68.868 -0.011 0.000 1.058 356 T HN 0.289 nan 8.240 nan 0.000 0.529 357 V N 1.565 121.469 119.914 -0.015 0.000 2.233 357 V HA -0.178 3.940 4.120 -0.003 0.000 0.247 357 V C 2.564 178.648 176.094 -0.018 0.000 1.050 357 V CA 2.347 64.637 62.300 -0.017 0.000 1.010 357 V CB -0.930 30.884 31.823 -0.015 0.000 0.637 357 V HN 0.903 nan 8.190 nan 0.000 0.444 358 D N 0.537 120.929 120.400 -0.015 0.000 2.133 358 D HA -0.217 4.422 4.640 -0.003 0.000 0.192 358 D C 2.148 178.439 176.300 -0.016 0.000 1.001 358 D CA 1.992 55.983 54.000 -0.015 0.000 0.844 358 D CB -0.549 40.244 40.800 -0.010 0.000 0.944 358 D HN 0.485 nan 8.370 nan 0.000 0.447 359 A N 1.031 123.842 122.820 -0.015 0.000 1.841 359 A HA 0.047 4.365 4.320 -0.003 0.000 0.214 359 A C 2.358 179.931 177.584 -0.018 0.000 1.195 359 A CA 2.439 54.467 52.037 -0.014 0.000 0.611 359 A CB -0.983 18.010 19.000 -0.012 0.000 0.835 359 A HN 0.244 nan 8.150 nan 0.000 0.443 360 A N -0.402 122.405 122.820 -0.021 0.000 1.902 360 A HA -0.055 4.263 4.320 -0.003 0.000 0.217 360 A C 2.217 179.782 177.584 -0.032 0.000 1.181 360 A CA 1.575 53.596 52.037 -0.026 0.000 0.623 360 A CB -0.647 18.338 19.000 -0.025 0.000 0.818 360 A HN 0.473 nan 8.150 nan 0.000 0.443 361 L N -0.924 120.280 121.223 -0.031 0.000 2.027 361 L HA -0.182 4.156 4.340 -0.003 0.000 0.206 361 L C 3.110 179.954 176.870 -0.043 0.000 1.074 361 L CA 1.135 55.951 54.840 -0.039 0.000 0.745 361 L CB -0.556 41.481 42.059 -0.036 0.000 0.898 361 L HN 0.431 nan 8.230 nan 0.000 0.433 362 A N -0.167 122.633 122.820 -0.032 0.000 1.972 362 A HA -0.151 4.167 4.320 -0.003 0.000 0.219 362 A C 2.479 180.048 177.584 -0.025 0.000 1.169 362 A CA 1.634 53.655 52.037 -0.027 0.000 0.635 362 A CB -0.593 18.396 19.000 -0.018 0.000 0.810 362 A HN 0.432 nan 8.150 nan 0.000 0.446 363 A N 0.106 122.911 122.820 -0.025 0.000 1.845 363 A HA 0.155 4.473 4.320 -0.003 0.000 0.215 363 A C 2.546 180.112 177.584 -0.030 0.000 1.195 363 A CA 2.153 54.177 52.037 -0.022 0.000 0.616 363 A CB -1.258 17.729 19.000 -0.021 0.000 0.832 363 A HN 1.145 nan 8.150 nan 0.000 0.443 364 A N -1.439 121.351 122.820 -0.051 0.000 1.986 364 A HA -0.245 4.074 4.320 -0.003 0.000 0.220 364 A C 2.178 179.712 177.584 -0.083 0.000 1.171 364 A CA 1.991 53.983 52.037 -0.075 0.000 0.640 364 A CB -0.526 18.410 19.000 -0.105 0.000 0.811 364 A HN 0.538 nan 8.150 nan 0.000 0.451 365 Q N 0.020 119.774 119.800 -0.076 0.000 2.020 365 Q HA -0.174 4.165 4.340 -0.003 0.000 0.202 365 Q C 2.420 178.402 176.000 -0.029 0.000 0.982 365 Q CA 2.760 58.521 55.803 -0.070 0.000 0.838 365 Q CB -0.865 27.842 28.738 -0.052 0.000 0.899 365 Q HN 0.790 nan 8.270 nan 0.000 0.423 366 T N -0.506 114.040 114.554 -0.013 0.000 2.759 366 T HA -0.127 4.222 4.350 -0.003 0.000 0.269 366 T C 1.453 176.165 174.700 0.020 0.000 1.042 366 T CA 1.526 63.630 62.100 0.007 0.000 1.140 366 T CB -0.301 68.572 68.868 0.008 0.000 0.864 366 T HN 0.199 nan 8.240 nan 0.000 0.455 367 N N 2.103 120.814 118.700 0.019 0.000 2.381 367 N HA 0.108 4.846 4.740 -0.003 0.000 0.182 367 N C 2.156 177.710 175.510 0.074 0.000 1.025 367 N CA 1.209 54.290 53.050 0.051 0.000 0.888 367 N CB -0.615 37.905 38.487 0.054 0.000 0.965 367 N HN 0.685 nan 8.380 nan 0.000 0.438 368 A N 1.019 123.864 122.820 0.043 0.000 1.897 368 A HA 0.117 4.436 4.320 -0.003 0.000 0.215 368 A C 2.367 180.012 177.584 0.102 0.000 1.181 368 A CA 1.564 53.643 52.037 0.069 0.000 0.620 368 A CB -0.614 18.381 19.000 -0.008 0.000 0.821 368 A HN 0.285 nan 8.150 nan 0.000 0.443 369 A N -0.066 122.800 122.820 0.077 0.000 1.930 369 A HA 0.210 4.528 4.320 -0.003 0.000 0.217 369 A C 2.435 180.058 177.584 0.064 0.000 1.175 369 A CA 1.787 53.870 52.037 0.077 0.000 0.627 369 A CB -0.919 18.116 19.000 0.060 0.000 0.815 369 A HN 1.053 nan 8.150 nan 0.000 0.443 370 A N -1.426 121.430 122.820 0.060 0.000 2.024 370 A HA -0.100 4.219 4.320 -0.003 0.000 0.220 370 A C 2.038 179.651 177.584 0.048 0.000 1.164 370 A CA 2.138 54.206 52.037 0.051 0.000 0.643 370 A CB -0.381 18.653 19.000 0.056 0.000 0.806 370 A HN 0.455 nan 8.150 nan 0.000 0.451 371 M N -0.971 118.669 119.600 0.067 0.000 2.357 371 M HA 0.266 4.744 4.480 -0.003 0.000 0.266 371 M C 1.921 178.244 176.300 0.038 0.000 1.095 371 M CA 1.042 56.373 55.300 0.051 0.000 1.156 371 M CB -0.332 32.316 32.600 0.080 0.000 1.365 371 M HN 0.310 nan 8.290 nan 0.000 0.447 372 A N -0.142 122.713 122.820 0.057 0.000 2.142 372 A HA 0.011 4.329 4.320 -0.003 0.000 0.208 372 A C 1.607 179.203 177.584 0.021 0.000 1.344 372 A CA 1.583 53.644 52.037 0.040 0.000 1.045 372 A CB -1.401 17.634 19.000 0.058 0.000 0.784 372 A HN 0.625 nan 8.150 nan 0.000 0.509 373 T N -5.046 109.516 114.554 0.012 0.000 3.168 373 T HA 0.159 4.507 4.350 -0.003 0.000 0.261 373 T C 1.365 176.055 174.700 -0.016 0.000 0.931 373 T CA 0.394 62.496 62.100 0.003 0.000 0.949 373 T CB -0.517 68.356 68.868 0.009 0.000 1.229 373 T HN 0.177 nan 8.240 nan 0.000 0.504 374 L N 1.281 122.489 121.223 -0.026 0.000 2.478 374 L HA 0.233 4.571 4.340 -0.003 0.000 0.223 374 L C 2.572 179.403 176.870 -0.064 0.000 1.140 374 L CA 0.534 55.338 54.840 -0.060 0.000 0.842 374 L CB -0.489 41.528 42.059 -0.070 0.000 0.953 374 L HN 0.158 nan 8.230 nan 0.000 0.452 375 E N 0.858 121.036 120.200 -0.035 0.000 2.160 375 E HA -0.176 4.172 4.350 -0.003 0.000 0.195 375 E C 1.976 178.561 176.600 -0.026 0.000 0.991 375 E CA 0.942 57.325 56.400 -0.028 0.000 0.810 375 E CB -0.009 29.683 29.700 -0.013 0.000 0.742 375 E HN 0.435 nan 8.360 nan 0.000 0.466 376 K N 0.810 121.196 120.400 -0.023 0.000 2.001 376 K HA -0.108 4.211 4.320 -0.003 0.000 0.208 376 K C 2.339 178.922 176.600 -0.029 0.000 1.048 376 K CA 0.334 56.613 56.287 -0.014 0.000 0.932 376 K CB -0.950 31.547 32.500 -0.005 0.000 0.715 376 K HN 0.104 nan 8.250 nan 0.000 0.437 377 L N 1.004 122.184 121.223 -0.072 0.000 2.151 377 L HA -0.250 4.088 4.340 -0.003 0.000 0.215 377 L C 2.284 179.045 176.870 -0.182 0.000 1.084 377 L CA 1.572 56.318 54.840 -0.157 0.000 0.764 377 L CB -0.286 41.626 42.059 -0.245 0.000 0.891 377 L HN 0.079 nan 8.230 nan 0.000 0.435 378 M N -0.848 118.689 119.600 -0.105 0.000 2.099 378 M HA -0.163 4.315 4.480 -0.003 0.000 0.262 378 M C 2.150 178.487 176.300 0.062 0.000 1.067 378 M CA 1.775 57.057 55.300 -0.030 0.000 1.124 378 M CB -0.487 32.100 32.600 -0.021 0.000 1.353 378 M HN 0.101 nan 8.290 nan 0.000 0.410 379 K N -0.580 119.845 120.400 0.042 0.000 2.148 379 K HA -0.002 4.316 4.320 -0.003 0.000 0.204 379 K C 1.983 178.642 176.600 0.097 0.000 1.050 379 K CA 1.293 57.615 56.287 0.060 0.000 0.942 379 K CB -0.397 32.124 32.500 0.035 0.000 0.724 379 K HN 0.321 nan 8.250 nan 0.000 0.446 380 A N 0.810 123.691 122.820 0.102 0.000 1.933 380 A HA -0.113 4.205 4.320 -0.003 0.000 0.218 380 A C 1.953 179.719 177.584 0.304 0.000 1.175 380 A CA 1.142 53.273 52.037 0.156 0.000 0.628 380 A CB -0.675 18.393 19.000 0.113 0.000 0.814 380 A HN 0.256 nan 8.150 nan 0.000 0.444 381 F N -0.509 119.454 119.950 0.021 0.000 2.187 381 F HA -0.091 4.434 4.527 -0.003 0.000 0.295 381 F C 2.331 178.147 175.800 0.027 0.000 1.091 381 F CA 1.063 59.075 58.000 0.021 0.000 1.308 381 F CB 0.066 39.073 39.000 0.012 0.000 1.030 381 F HN 0.249 nan 8.300 nan 0.000 0.487 382 E N -0.735 119.589 120.200 0.206 0.000 2.482 382 E HA -0.119 4.230 4.350 -0.003 0.000 0.196 382 E C 1.946 178.598 176.600 0.087 0.000 1.047 382 E CA 0.305 56.771 56.400 0.110 0.000 0.869 382 E CB 0.114 29.863 29.700 0.080 0.000 0.836 382 E HN 0.087 nan 8.360 nan 0.000 0.520 383 S N 0.052 115.821 115.700 0.114 0.000 2.377 383 S HA 0.012 4.481 4.470 -0.003 0.000 0.223 383 S C 1.683 176.390 174.600 0.177 0.000 1.030 383 S CA 0.585 58.856 58.200 0.119 0.000 0.970 383 S CB 0.108 63.388 63.200 0.133 0.000 0.830 383 S HN 0.199 nan 8.310 nan 0.000 0.473 384 L N 0.698 122.011 121.223 0.149 0.000 2.341 384 L HA 0.141 4.480 4.340 -0.003 0.000 0.214 384 L C 2.410 179.321 176.870 0.067 0.000 1.115 384 L CA 0.641 55.550 54.840 0.115 0.000 0.820 384 L CB -0.182 41.878 42.059 0.002 0.000 0.944 384 L HN 0.185 nan 8.230 nan 0.000 0.452 385 K N 0.043 120.466 120.400 0.038 0.000 2.025 385 K HA -0.118 4.201 4.320 -0.003 0.000 0.207 385 K C 2.309 178.932 176.600 0.038 0.000 1.049 385 K CA 1.757 58.050 56.287 0.011 0.000 0.933 385 K CB -0.104 32.400 32.500 0.007 0.000 0.714 385 K HN 0.309 nan 8.250 nan 0.000 0.438 386 S N 0.081 115.810 115.700 0.048 0.000 2.461 386 S HA -0.059 4.410 4.470 -0.003 0.000 0.228 386 S C 1.795 176.434 174.600 0.065 0.000 1.005 386 S CA 0.331 58.547 58.200 0.027 0.000 0.942 386 S CB -0.304 62.887 63.200 -0.015 0.000 0.776 386 S HN 0.133 nan 8.310 nan 0.000 0.514 387 F N 2.546 122.482 119.950 -0.022 0.000 2.113 387 F HA 0.127 4.652 4.527 -0.003 0.000 0.297 387 F C 2.560 178.344 175.800 -0.027 0.000 1.103 387 F CA 1.132 59.119 58.000 -0.022 0.000 1.248 387 F CB -0.636 38.353 39.000 -0.019 0.000 0.999 387 F HN 0.246 nan 8.300 nan 0.000 0.475 388 Q N -0.782 119.141 119.800 0.206 0.000 2.432 388 Q HA -0.126 4.212 4.340 -0.003 0.000 0.205 388 Q C 2.086 178.118 176.000 0.053 0.000 0.945 388 Q CA 0.315 56.166 55.803 0.079 0.000 0.924 388 Q CB -0.030 28.709 28.738 0.002 0.000 1.016 388 Q HN 0.507 nan 8.270 nan 0.000 0.503 389 Q N 0.795 120.627 119.800 0.055 0.000 2.049 389 Q HA -0.169 4.169 4.340 -0.003 0.000 0.198 389 Q C 1.560 177.575 176.000 0.025 0.000 0.971 389 Q CA 1.280 57.097 55.803 0.024 0.000 0.833 389 Q CB 0.244 28.988 28.738 0.011 0.000 0.896 389 Q HN 0.442 nan 8.270 nan 0.000 0.434 390 Q N -0.305 119.518 119.800 0.038 0.000 2.269 390 Q HA -0.062 4.277 4.340 -0.003 0.000 0.201 390 Q C 1.235 177.263 176.000 0.046 0.000 0.946 390 Q CA 0.644 56.463 55.803 0.027 0.000 0.877 390 Q CB 0.339 29.079 28.738 0.004 0.000 0.963 390 Q HN 0.380 nan 8.270 nan 0.000 0.472 391 Q N -0.448 119.402 119.800 0.083 0.000 2.282 391 Q HA -0.038 4.300 4.340 -0.003 0.000 0.205 391 Q C 0.908 176.928 176.000 0.033 0.000 0.915 391 Q CA 0.278 56.124 55.803 0.072 0.000 0.949 391 Q CB 0.476 29.278 28.738 0.107 0.000 1.035 391 Q HN 0.174 nan 8.270 nan 0.000 0.484 392 Q N -0.037 119.777 119.800 0.023 0.000 2.459 392 Q HA 0.004 4.343 4.340 -0.003 0.000 0.260 392 Q C 0.134 176.136 176.000 0.004 0.000 0.828 392 Q CA 0.145 55.952 55.803 0.008 0.000 0.987 392 Q CB 0.906 29.645 28.738 0.002 0.000 1.216 392 Q HN 0.297 nan 8.270 nan 0.000 0.558 393 Q N 0.958 120.761 119.800 0.005 0.000 3.184 393 Q HA 0.159 4.498 4.340 -0.003 0.000 0.288 393 Q C -0.342 175.658 176.000 -0.001 0.000 1.412 393 Q CA -0.018 55.785 55.803 -0.001 0.000 0.991 393 Q CB 0.490 29.226 28.738 -0.004 0.000 1.688 393 Q HN 0.154 nan 8.270 nan 0.000 0.554 394 Q N 0.755 120.555 119.800 -0.000 0.000 3.078 394 Q HA 0.273 4.611 4.340 -0.003 0.000 0.348 394 Q C -1.122 174.877 176.000 -0.003 0.000 0.861 394 Q CA -0.669 55.134 55.803 -0.001 0.000 0.822 394 Q CB 1.501 30.241 28.738 0.002 0.000 1.395 394 Q HN 0.609 nan 8.270 nan 0.000 0.497 398 Q N -2.555 117.243 119.800 -0.004 0.000 1.598 398 Q HA -0.138 4.200 4.340 -0.003 0.000 0.295 398 Q C 1.795 177.793 176.000 -0.003 0.000 1.394 398 Q CA 3.907 59.709 55.803 -0.003 0.000 0.945 398 Q CB -2.493 26.243 28.738 -0.002 0.000 2.310 398 Q HN 2.775 nan 8.270 nan 0.000 0.564 399 Q N 0.254 120.052 119.800 -0.002 0.000 2.280 399 Q HA 0.541 4.880 4.340 -0.003 0.000 0.202 399 Q C 2.236 178.234 176.000 -0.003 0.000 0.903 399 Q CA 1.652 57.453 55.803 -0.002 0.000 0.948 399 Q CB -0.638 28.100 28.738 -0.001 0.000 1.058 399 Q HN 2.063 nan 8.270 nan 0.000 0.493 400 Q N -1.159 118.637 119.800 -0.006 0.000 2.172 400 Q HA -0.066 4.273 4.340 -0.003 0.000 0.200 400 Q C 2.351 178.346 176.000 -0.008 0.000 0.964 400 Q CA 2.112 57.910 55.803 -0.009 0.000 0.855 400 Q CB -1.137 27.595 28.738 -0.011 0.000 0.918 400 Q HN 1.018 nan 8.270 nan 0.000 0.444 401 Q N -0.649 119.147 119.800 -0.006 0.000 2.061 401 Q HA -0.228 4.110 4.340 -0.003 0.000 0.204 401 Q C 2.580 178.578 176.000 -0.003 0.000 0.984 401 Q CA 3.801 59.601 55.803 -0.005 0.000 0.846 401 Q CB -1.784 26.951 28.738 -0.004 0.000 0.902 401 Q HN 1.184 nan 8.270 nan 0.000 0.421 402 Q N -0.677 119.122 119.800 -0.002 0.000 2.146 402 Q HA -0.218 4.120 4.340 -0.003 0.000 0.217 402 Q C 2.001 178.002 176.000 0.002 0.000 1.023 402 Q CA 3.640 59.444 55.803 0.001 0.000 0.903 402 Q CB -2.225 26.514 28.738 0.001 0.000 0.990 402 Q HN 1.715 nan 8.270 nan 0.000 0.413 403 Q N -0.861 118.938 119.800 -0.001 0.000 2.368 403 Q HA 0.421 4.759 4.340 -0.003 0.000 0.331 403 Q C 0.691 176.694 176.000 0.004 0.000 1.086 403 Q CA 1.413 57.216 55.803 0.000 0.000 1.031 403 Q CB -0.737 27.997 28.738 -0.007 0.000 1.125 403 Q HN 1.832 nan 8.270 nan 0.000 0.389 404 Q N 1.830 121.636 119.800 0.010 0.000 2.507 404 Q HA 0.403 4.741 4.340 -0.003 0.000 0.317 404 Q C -2.393 173.622 176.000 0.026 0.000 0.798 404 Q CA -0.062 55.750 55.803 0.015 0.000 1.063 404 Q CB 0.487 29.233 28.738 0.014 0.000 1.410 404 Q HN 0.786 nan 8.270 nan 0.000 0.386 405 P HA 0.183 nan 4.420 nan 0.000 0.237 405 P C -1.959 175.389 177.300 0.080 0.000 1.723 405 P CA -0.457 62.677 63.100 0.057 0.000 0.882 405 P CB 0.632 32.368 31.700 0.061 0.000 1.810 406 P HA 0.092 nan 4.420 nan 0.000 0.213 406 P C -1.402 175.954 177.300 0.093 0.000 1.176 406 P CA 0.960 64.103 63.100 0.071 0.000 0.894 406 P CB -1.793 29.933 31.700 0.043 0.000 0.771 407 P HA 0.377 nan 4.420 nan 0.000 0.282 407 P C -2.588 174.722 177.300 0.017 0.000 1.287 407 P CA -1.174 61.952 63.100 0.044 0.000 0.792 407 P CB -0.529 31.183 31.700 0.021 0.000 1.163 408 P HA 0.599 nan 4.420 nan 0.000 0.320 408 P C -2.854 174.408 177.300 -0.064 0.000 1.236 408 P CA -1.654 61.429 63.100 -0.029 0.000 0.892 408 P CB -0.230 31.448 31.700 -0.036 0.000 1.360 409 P HA 0.512 nan 4.420 nan 0.000 0.301 409 P C -2.677 174.582 177.300 -0.069 0.000 1.350 409 P CA -1.786 61.290 63.100 -0.040 0.000 0.941 409 P CB 0.139 31.846 31.700 0.012 0.000 1.128 410 P HA 0.354 nan 4.420 nan 0.000 0.247 410 P C -2.492 174.771 177.300 -0.062 0.000 1.683 410 P CA -1.665 61.379 63.100 -0.093 0.000 1.143 410 P CB -0.008 31.622 31.700 -0.116 0.000 1.577 411 P HA 0.211 nan 4.420 nan 0.000 0.276 411 P C -1.840 175.437 177.300 -0.039 0.000 1.253 411 P CA -0.821 62.260 63.100 -0.032 0.000 0.766 411 P CB -0.101 31.587 31.700 -0.019 0.000 0.845 412 P HA 0.234 nan 4.420 nan 0.000 0.272 412 P C -2.270 175.030 177.300 0.001 0.000 1.248 412 P CA -0.526 62.569 63.100 -0.009 0.000 0.799 412 P CB -0.800 30.902 31.700 0.003 0.000 0.997 413 P HA 0.472 nan 4.420 nan 0.000 0.290 413 P C -2.377 174.934 177.300 0.017 0.000 1.302 413 P CA -1.497 61.615 63.100 0.021 0.000 0.893 413 P CB -0.592 31.124 31.700 0.027 0.000 1.272 414 P HA 0.234 nan 4.420 nan 0.000 0.275 414 P C -1.949 175.353 177.300 0.004 0.000 1.270 414 P CA -0.644 62.463 63.100 0.012 0.000 0.791 414 P CB -0.729 30.979 31.700 0.014 0.000 1.089 415 P HA 0.039 nan 4.420 nan 0.000 0.209 415 P C -0.493 176.791 177.300 -0.028 0.000 1.185 415 P CA 0.669 63.767 63.100 -0.003 0.000 0.902 415 P CB 0.007 31.713 31.700 0.010 0.000 0.750 416 Q N -0.545 119.244 119.800 -0.019 0.000 2.468 416 Q HA -0.029 4.310 4.340 -0.003 0.000 0.212 416 Q C -1.068 174.900 176.000 -0.054 0.000 1.156 416 Q CA 0.334 56.118 55.803 -0.031 0.000 0.388 416 Q CB -1.635 27.059 28.738 -0.072 0.000 0.516 416 Q HN 0.349 nan 8.270 nan 0.000 0.321 417 L N 2.152 123.369 121.223 -0.010 0.000 0.929 417 L HA 0.225 4.563 4.340 -0.003 0.000 0.497 417 L C -2.560 174.403 176.870 0.155 0.000 0.822 417 L CA -0.238 54.644 54.840 0.070 0.000 1.532 417 L CB -0.312 41.798 42.059 0.085 0.000 1.381 417 L HN 0.684 nan 8.230 nan 0.000 0.285 418 P HA 0.692 nan 4.420 nan 0.000 0.317 418 P C 0.325 177.705 177.300 0.133 0.000 1.307 418 P CA 1.141 64.354 63.100 0.189 0.000 0.749 418 P CB 0.206 31.981 31.700 0.125 0.000 1.377 419 Q N 0.000 119.876 119.800 0.127 0.000 2.315 419 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 419 Q CA 0.000 55.850 55.803 0.078 0.000 1.022 419 Q CB 0.000 28.778 28.738 0.066 0.000 1.108 419 Q HN 0.000 nan 8.270 nan 0.000 0.481