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 2ats_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFTGSIVAIV TPMDEKGNVC RASLKKLIDY HVASGTSAIV SVGTTGESAT DATA SEQUENCE LNHDEHADVV MMTLDLADGR IPVIAGTGAN ATAEAISLTQ RFNDSGIVGC DATA SEQUENCE LTVTPYYNRP SQEGLYQHFK AIAEHTDLPQ ILYNVPSRTG CDLLPETVGR DATA SEQUENCE LAKVKNIIGI KEATGNLTRV NQIKELVSDD FVLLSGDDAS ALDFMQLGGH DATA SEQUENCE GVISVTANVA ARDMAQMCKL AAEGHFAEAR VINQRLMPLH NKLFVEPNPI DATA SEQUENCE PVKWACKELG LVATDTLRLP MTPITDSGRE TVRAALKHAG LL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.805 176.300 -0.825 0.000 1.140 1 M CA 0.000 54.914 55.300 -0.643 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 F N 2.434 122.346 119.950 -0.064 0.000 2.835 2 F HA 0.573 5.082 4.527 -0.031 0.000 0.342 2 F C 0.694 176.460 175.800 -0.056 0.000 1.202 2 F CA 0.121 58.075 58.000 -0.077 0.000 1.240 2 F CB 0.666 39.600 39.000 -0.109 0.000 1.005 2 F HN 0.818 nan 8.300 nan 0.000 0.507 3 T N -3.184 111.403 114.554 0.054 0.000 2.838 3 T HA 0.844 5.175 4.350 -0.031 0.000 0.292 3 T C 0.385 175.107 174.700 0.037 0.000 1.113 3 T CA -0.363 61.781 62.100 0.073 0.000 1.008 3 T CB 1.747 70.660 68.868 0.075 0.000 1.259 3 T HN 0.747 nan 8.240 nan 0.000 0.520 4 G N 0.812 109.646 108.800 0.057 0.000 2.553 4 G HA2 -0.090 3.851 3.960 -0.031 0.000 0.242 4 G HA3 -0.090 3.851 3.960 -0.031 0.000 0.242 4 G C 0.048 174.962 174.900 0.022 0.000 1.277 4 G CA -0.040 45.080 45.100 0.034 0.000 0.910 4 G HN 1.686 nan 8.290 nan 0.000 0.576 5 S N 0.148 115.853 115.700 0.008 0.000 2.411 5 S HA 0.614 5.065 4.470 -0.031 0.000 0.294 5 S C 0.262 174.847 174.600 -0.025 0.000 1.115 5 S CA -0.523 57.679 58.200 0.003 0.000 1.071 5 S CB -0.467 62.744 63.200 0.018 0.000 0.967 5 S HN 0.612 nan 8.310 nan 0.000 0.488 6 I N 5.155 125.702 120.570 -0.039 0.000 2.362 6 I HA 0.346 4.497 4.170 -0.031 0.000 0.289 6 I C 0.022 176.085 176.117 -0.091 0.000 0.994 6 I CA -0.833 60.425 61.300 -0.070 0.000 1.158 6 I CB 1.818 39.784 38.000 -0.056 0.000 1.315 6 I HN 0.298 nan 8.210 nan 0.000 0.451 7 V N 6.804 126.623 119.914 -0.157 0.000 2.530 7 V HA 0.464 4.565 4.120 -0.031 0.000 0.282 7 V C 0.678 176.689 176.094 -0.139 0.000 1.048 7 V CA -0.304 61.891 62.300 -0.174 0.000 0.997 7 V CB 1.391 32.969 31.823 -0.409 0.000 0.987 7 V HN 0.840 nan 8.190 nan 0.000 0.477 8 A N 8.042 130.815 122.820 -0.079 0.000 2.922 8 A HA 0.403 4.704 4.320 -0.031 0.000 0.298 8 A C 0.077 177.635 177.584 -0.044 0.000 1.588 8 A CA -0.198 51.802 52.037 -0.062 0.000 1.288 8 A CB -0.519 18.461 19.000 -0.034 0.000 1.130 8 A HN 0.898 nan 8.150 nan 0.000 0.557 9 I N 3.313 123.843 120.570 -0.067 0.000 2.529 9 I HA 0.199 4.351 4.170 -0.031 0.000 0.284 9 I C 0.687 176.794 176.117 -0.018 0.000 1.082 9 I CA -0.381 60.896 61.300 -0.038 0.000 1.406 9 I CB 1.284 39.249 38.000 -0.059 0.000 1.405 9 I HN 0.539 nan 8.210 nan 0.000 0.548 10 V N 3.688 123.605 119.914 0.004 0.000 2.999 10 V HA 0.146 4.247 4.120 -0.031 0.000 0.307 10 V C 0.274 176.360 176.094 -0.013 0.000 1.084 10 V CA -0.281 62.015 62.300 -0.007 0.000 1.155 10 V CB 0.649 32.470 31.823 -0.004 0.000 0.975 10 V HN 0.770 nan 8.190 nan 0.000 0.490 11 T N 6.302 120.842 114.554 -0.024 0.000 2.891 11 T HA 0.380 4.711 4.350 -0.031 0.000 0.315 11 T C -2.359 172.331 174.700 -0.017 0.000 1.054 11 T CA -0.660 61.426 62.100 -0.024 0.000 0.958 11 T CB 0.564 69.409 68.868 -0.038 0.000 1.008 11 T HN 0.810 nan 8.240 nan 0.000 0.521 12 P HA 0.336 nan 4.420 nan 0.000 0.275 12 P C -0.691 176.602 177.300 -0.013 0.000 1.227 12 P CA -0.371 62.719 63.100 -0.016 0.000 0.781 12 P CB 0.747 32.435 31.700 -0.020 0.000 0.906 13 M N 1.579 121.172 119.600 -0.012 0.000 2.619 13 M HA 0.302 4.763 4.480 -0.031 0.000 0.297 13 M C 0.257 176.552 176.300 -0.008 0.000 1.229 13 M CA -0.841 54.455 55.300 -0.008 0.000 0.860 13 M CB 1.930 34.526 32.600 -0.005 0.000 1.741 13 M HN 0.318 nan 8.290 nan 0.000 0.462 14 D N 0.343 120.739 120.400 -0.005 0.000 2.447 14 D HA 0.095 4.717 4.640 -0.031 0.000 0.265 14 D C 0.487 176.786 176.300 -0.002 0.000 1.250 14 D CA -0.220 53.776 54.000 -0.005 0.000 1.046 14 D CB 0.456 41.254 40.800 -0.004 0.000 1.095 14 D HN 0.487 nan 8.370 nan 0.000 0.555 15 E N -0.426 119.773 120.200 -0.001 0.000 2.265 15 E HA -0.144 4.187 4.350 -0.031 0.000 0.196 15 E C 1.455 178.057 176.600 0.003 0.000 0.996 15 E CA 0.865 57.267 56.400 0.002 0.000 0.832 15 E CB -0.147 29.554 29.700 0.002 0.000 0.756 15 E HN 0.528 nan 8.360 nan 0.000 0.491 16 K N -0.544 119.858 120.400 0.002 0.000 2.459 16 K HA 0.052 4.353 4.320 -0.031 0.000 0.193 16 K C 1.042 177.644 176.600 0.004 0.000 1.030 16 K CA 0.550 56.839 56.287 0.003 0.000 1.026 16 K CB 0.366 32.869 32.500 0.004 0.000 0.809 16 K HN 0.197 nan 8.250 nan 0.000 0.504 17 G N 1.724 110.526 108.800 0.003 0.000 2.132 17 G HA2 -0.187 3.755 3.960 -0.031 0.000 0.234 17 G HA3 -0.187 3.755 3.960 -0.031 0.000 0.234 17 G C -0.485 174.416 174.900 0.003 0.000 0.989 17 G CA -0.395 44.706 45.100 0.002 0.000 0.676 17 G HN 0.223 nan 8.290 nan 0.000 0.522 18 N N -0.427 118.275 118.700 0.004 0.000 2.430 18 N HA 0.489 5.211 4.740 -0.031 0.000 0.298 18 N C 0.276 175.789 175.510 0.004 0.000 1.130 18 N CA -0.384 52.670 53.050 0.006 0.000 0.894 18 N CB 2.226 40.718 38.487 0.009 0.000 1.209 18 N HN 0.241 nan 8.380 nan 0.000 0.503 19 V N 0.983 120.901 119.914 0.006 0.000 2.644 19 V HA -0.078 4.023 4.120 -0.031 0.000 0.305 19 V C 0.128 176.224 176.094 0.003 0.000 1.053 19 V CA -0.113 62.189 62.300 0.004 0.000 1.186 19 V CB -0.001 31.827 31.823 0.009 0.000 0.895 19 V HN 0.811 nan 8.190 nan 0.000 0.490 20 C N 7.879 127.178 119.300 -0.001 0.000 2.223 20 C HA 0.446 4.887 4.460 -0.031 0.000 0.324 20 C C 1.595 176.584 174.990 -0.002 0.000 1.196 20 C CA -0.523 58.493 59.018 -0.003 0.000 1.628 20 C CB -0.109 27.625 27.740 -0.010 0.000 2.229 20 C HN 1.131 nan 8.230 nan 0.000 0.486 21 R N 4.084 124.585 120.500 0.002 0.000 2.081 21 R HA -0.073 4.248 4.340 -0.031 0.000 0.235 21 R C 2.116 178.417 176.300 0.002 0.000 1.131 21 R CA 1.960 58.063 56.100 0.005 0.000 0.960 21 R CB -0.172 30.133 30.300 0.008 0.000 0.856 21 R HN 0.877 nan 8.270 nan 0.000 0.436 22 A N 0.112 122.930 122.820 -0.003 0.000 1.908 22 A HA -0.151 4.151 4.320 -0.031 0.000 0.218 22 A C 2.197 179.774 177.584 -0.013 0.000 1.181 22 A CA 2.010 54.042 52.037 -0.008 0.000 0.627 22 A CB -0.555 18.437 19.000 -0.012 0.000 0.818 22 A HN 0.432 nan 8.150 nan 0.000 0.445 23 S N -0.613 115.076 115.700 -0.017 0.000 2.368 23 S HA -0.105 4.346 4.470 -0.031 0.000 0.224 23 S C 1.846 176.438 174.600 -0.012 0.000 1.029 23 S CA 1.286 59.470 58.200 -0.026 0.000 0.988 23 S CB -0.422 62.759 63.200 -0.032 0.000 0.838 23 S HN 0.451 nan 8.310 nan 0.000 0.462 24 L N 2.317 123.540 121.223 -0.000 0.000 2.042 24 L HA -0.056 4.266 4.340 -0.031 0.000 0.210 24 L C 2.184 179.070 176.870 0.027 0.000 1.076 24 L CA 1.850 56.699 54.840 0.015 0.000 0.749 24 L CB -0.591 41.476 42.059 0.013 0.000 0.893 24 L HN 0.178 nan 8.230 nan 0.000 0.432 25 K N -0.516 119.894 120.400 0.017 0.000 2.057 25 K HA -0.266 4.035 4.320 -0.031 0.000 0.207 25 K C 2.322 178.937 176.600 0.024 0.000 1.049 25 K CA 1.779 58.078 56.287 0.021 0.000 0.931 25 K CB -0.131 32.376 32.500 0.011 0.000 0.714 25 K HN 0.288 nan 8.250 nan 0.000 0.440 26 K N 0.734 121.139 120.400 0.008 0.000 2.032 26 K HA -0.127 4.175 4.320 -0.031 0.000 0.209 26 K C 2.154 178.766 176.600 0.020 0.000 1.048 26 K CA 1.405 57.690 56.287 -0.003 0.000 0.927 26 K CB -0.101 32.375 32.500 -0.040 0.000 0.712 26 K HN 0.137 nan 8.250 nan 0.000 0.441 27 L N 0.639 121.878 121.223 0.027 0.000 2.012 27 L HA -0.227 4.095 4.340 -0.031 0.000 0.210 27 L C 2.441 179.445 176.870 0.222 0.000 1.073 27 L CA 1.370 56.269 54.840 0.099 0.000 0.748 27 L CB -0.444 41.690 42.059 0.125 0.000 0.891 27 L HN 0.258 nan 8.230 nan 0.000 0.431 28 I N -0.347 120.326 120.570 0.172 0.000 2.202 28 I HA -0.287 3.865 4.170 -0.031 0.000 0.242 28 I C 2.163 178.354 176.117 0.123 0.000 1.091 28 I CA 1.143 62.545 61.300 0.169 0.000 1.368 28 I CB -0.411 37.644 38.000 0.090 0.000 1.058 28 I HN 0.251 nan 8.210 nan 0.000 0.410 29 D N 0.213 120.662 120.400 0.082 0.000 2.133 29 D HA -0.267 4.354 4.640 -0.031 0.000 0.195 29 D C 1.915 178.248 176.300 0.054 0.000 0.997 29 D CA 1.507 55.540 54.000 0.054 0.000 0.840 29 D CB -0.457 40.368 40.800 0.041 0.000 0.947 29 D HN 0.404 nan 8.370 nan 0.000 0.452 30 Y N 1.220 121.465 120.300 -0.092 0.000 2.181 30 Y HA -0.256 4.276 4.550 -0.030 0.000 0.288 30 Y C 2.377 178.143 175.900 -0.222 0.000 1.146 30 Y CA 1.773 59.765 58.100 -0.181 0.000 1.164 30 Y CB -0.367 37.933 38.460 -0.266 0.000 0.982 30 Y HN 0.130 nan 8.280 nan 0.000 0.515 31 H N -1.010 117.998 119.070 -0.103 0.000 2.389 31 H HA -0.111 4.426 4.556 -0.032 0.000 0.299 31 H C 2.525 177.757 175.328 -0.161 0.000 1.081 31 H CA 1.754 57.680 56.048 -0.204 0.000 1.345 31 H CB -0.535 29.190 29.762 -0.062 0.000 1.393 31 H HN 0.351 nan 8.280 nan 0.000 0.520 32 V N 1.197 121.116 119.914 0.008 0.000 2.295 32 V HA -0.240 3.861 4.120 -0.031 0.000 0.246 32 V C 2.852 178.911 176.094 -0.059 0.000 1.049 32 V CA 1.582 63.872 62.300 -0.017 0.000 1.024 32 V CB -1.050 30.773 31.823 -0.001 0.000 0.648 32 V HN 0.451 nan 8.190 nan 0.000 0.447 33 A N -0.342 122.429 122.820 -0.081 0.000 1.908 33 A HA -0.212 4.089 4.320 -0.031 0.000 0.218 33 A C 2.396 179.898 177.584 -0.136 0.000 1.181 33 A CA 2.372 54.354 52.037 -0.090 0.000 0.627 33 A CB -0.622 18.335 19.000 -0.071 0.000 0.818 33 A HN 0.527 nan 8.150 nan 0.000 0.445 34 S N -1.976 113.578 115.700 -0.244 0.000 2.527 34 S HA 0.328 4.780 4.470 -0.031 0.000 0.222 34 S C 1.439 175.949 174.600 -0.149 0.000 0.985 34 S CA 0.946 58.985 58.200 -0.268 0.000 0.921 34 S CB 0.088 62.957 63.200 -0.551 0.000 0.772 34 S HN 1.692 nan 8.310 nan 0.000 0.529 35 G N 1.563 110.301 108.800 -0.104 0.000 2.141 35 G HA2 -0.237 3.705 3.960 -0.031 0.000 0.231 35 G HA3 -0.237 3.705 3.960 -0.031 0.000 0.231 35 G C 0.131 175.005 174.900 -0.044 0.000 0.984 35 G CA 0.083 45.146 45.100 -0.062 0.000 0.660 35 G HN 0.436 nan 8.290 nan 0.000 0.525 36 T N 1.324 115.858 114.554 -0.032 0.000 2.933 36 T HA 0.337 4.668 4.350 -0.031 0.000 0.306 36 T C 1.690 176.367 174.700 -0.037 0.000 1.045 36 T CA 0.795 62.890 62.100 -0.008 0.000 1.143 36 T CB 1.238 70.144 68.868 0.063 0.000 1.003 36 T HN 0.274 nan 8.240 nan 0.000 0.540 37 S N 1.610 117.281 115.700 -0.048 0.000 2.395 37 S HA 0.351 4.803 4.470 -0.031 0.000 0.225 37 S C 0.889 175.433 174.600 -0.093 0.000 1.027 37 S CA 0.422 58.583 58.200 -0.065 0.000 0.965 37 S CB 0.097 63.263 63.200 -0.057 0.000 0.812 37 S HN 0.968 nan 8.310 nan 0.000 0.482 38 A N 0.114 122.874 122.820 -0.099 0.000 2.586 38 A HA 0.730 5.032 4.320 -0.031 0.000 0.290 38 A C -1.824 175.681 177.584 -0.131 0.000 1.086 38 A CA -0.746 51.222 52.037 -0.114 0.000 0.665 38 A CB 0.699 19.623 19.000 -0.127 0.000 1.279 38 A HN 0.179 nan 8.150 nan 0.000 0.423 39 I N 0.859 121.353 120.570 -0.125 0.000 2.406 39 I HA 0.400 4.551 4.170 -0.031 0.000 0.290 39 I C -0.695 175.359 176.117 -0.105 0.000 0.999 39 I CA -0.992 60.220 61.300 -0.147 0.000 1.124 39 I CB 2.010 39.928 38.000 -0.137 0.000 1.289 39 I HN 0.325 nan 8.210 nan 0.000 0.441 40 V N 5.221 125.072 119.914 -0.105 0.000 2.389 40 V HA 0.135 4.236 4.120 -0.031 0.000 0.264 40 V C 0.437 176.480 176.094 -0.085 0.000 1.049 40 V CA -0.013 62.237 62.300 -0.084 0.000 0.932 40 V CB 1.180 32.951 31.823 -0.087 0.000 1.011 40 V HN 0.762 nan 8.190 nan 0.000 0.475 41 S N 4.139 119.787 115.700 -0.088 0.000 2.457 41 S HA 0.422 4.873 4.470 -0.031 0.000 0.289 41 S C 0.250 174.788 174.600 -0.104 0.000 1.163 41 S CA -0.421 57.722 58.200 -0.095 0.000 1.078 41 S CB 0.775 63.909 63.200 -0.109 0.000 0.987 41 S HN 1.004 nan 8.310 nan 0.000 0.482 42 V N 4.009 123.846 119.914 -0.129 0.000 5.820 42 V HA -0.205 3.896 4.120 -0.031 0.000 0.300 42 V C 1.091 177.107 176.094 -0.130 0.000 0.585 42 V CA 1.052 63.217 62.300 -0.225 0.000 0.629 42 V CB -2.602 28.887 31.823 -0.556 0.000 0.291 42 V HN 0.968 nan 8.190 nan 0.000 0.887 43 G N 0.396 109.169 108.800 -0.046 0.000 2.531 43 G HA2 0.431 4.372 3.960 -0.031 0.000 0.253 43 G HA3 0.431 4.372 3.960 -0.031 0.000 0.253 43 G C 0.999 175.925 174.900 0.044 0.000 1.439 43 G CA 0.462 45.585 45.100 0.038 0.000 1.056 43 G HN 0.412 nan 8.290 nan 0.000 0.555 44 T N 0.226 114.852 114.554 0.120 0.000 2.684 44 T HA -0.146 4.186 4.350 -0.031 0.000 0.267 44 T C 2.519 177.248 174.700 0.049 0.000 1.036 44 T CA 2.108 64.271 62.100 0.104 0.000 1.148 44 T CB -0.533 68.458 68.868 0.205 0.000 0.863 44 T HN 0.395 nan 8.240 nan 0.000 0.436 45 T N 0.909 115.491 114.554 0.046 0.000 2.995 45 T HA 0.068 4.399 4.350 -0.031 0.000 0.269 45 T C 1.944 176.638 174.700 -0.010 0.000 1.091 45 T CA 0.962 63.073 62.100 0.019 0.000 1.128 45 T CB -0.373 68.507 68.868 0.020 0.000 0.891 45 T HN 0.511 nan 8.240 nan 0.000 0.492 46 G N 0.672 109.457 108.800 -0.025 0.000 3.124 46 G HA2 0.151 4.092 3.960 -0.031 0.000 0.212 46 G HA3 0.151 4.092 3.960 -0.031 0.000 0.212 46 G C 0.110 174.970 174.900 -0.067 0.000 1.181 46 G CA -0.290 44.778 45.100 -0.052 0.000 0.803 46 G HN 0.548 nan 8.290 nan 0.000 0.529 47 E N -0.148 120.023 120.200 -0.048 0.000 2.389 47 E HA -0.272 4.060 4.350 -0.031 0.000 0.243 47 E C 1.858 178.412 176.600 -0.076 0.000 1.154 47 E CA 0.209 56.579 56.400 -0.050 0.000 0.723 47 E CB -1.454 28.222 29.700 -0.039 0.000 1.261 47 E HN 0.636 nan 8.360 nan 0.000 0.390 48 S N -0.795 114.852 115.700 -0.089 0.000 2.374 48 S HA -0.270 4.181 4.470 -0.031 0.000 0.227 48 S C 2.168 176.746 174.600 -0.037 0.000 1.037 48 S CA 1.111 59.250 58.200 -0.101 0.000 1.024 48 S CB -0.183 63.000 63.200 -0.029 0.000 0.861 48 S HN 0.550 nan 8.310 nan 0.000 0.456 49 A N 2.091 124.877 122.820 -0.057 0.000 1.908 49 A HA -0.081 4.221 4.320 -0.031 0.000 0.218 49 A C 2.495 180.056 177.584 -0.038 0.000 1.181 49 A CA 2.248 54.246 52.037 -0.064 0.000 0.627 49 A CB -1.476 17.462 19.000 -0.103 0.000 0.818 49 A HN 0.844 nan 8.150 nan 0.000 0.445 50 T N -2.776 111.756 114.554 -0.036 0.000 3.086 50 T HA 0.506 4.838 4.350 -0.031 0.000 0.250 50 T C 0.315 175.006 174.700 -0.015 0.000 1.074 50 T CA -0.278 61.808 62.100 -0.023 0.000 0.988 50 T CB -0.346 68.509 68.868 -0.022 0.000 0.988 50 T HN 0.184 nan 8.240 nan 0.000 0.530 51 L N 3.439 124.653 121.223 -0.016 0.000 2.312 51 L HA 0.469 4.791 4.340 -0.031 0.000 0.281 51 L C 0.371 177.251 176.870 0.016 0.000 1.070 51 L CA -1.154 53.690 54.840 0.006 0.000 0.805 51 L CB 0.782 42.840 42.059 -0.002 0.000 1.174 51 L HN 0.267 nan 8.230 nan 0.000 0.434 52 N N 0.610 119.327 118.700 0.027 0.000 2.354 52 N HA -0.005 4.717 4.740 -0.031 0.000 0.246 52 N C 0.877 176.412 175.510 0.041 0.000 1.285 52 N CA -0.127 52.934 53.050 0.019 0.000 0.925 52 N CB 0.323 38.843 38.487 0.054 0.000 1.174 52 N HN 0.430 nan 8.380 nan 0.000 0.478 53 H N -0.793 118.324 119.070 0.078 0.000 2.352 53 H HA -0.109 4.428 4.556 -0.031 0.000 0.299 53 H C 0.429 175.790 175.328 0.055 0.000 1.097 53 H CA 1.807 57.879 56.048 0.041 0.000 1.311 53 H CB 0.071 29.820 29.762 -0.021 0.000 1.377 53 H HN 0.635 nan 8.280 nan 0.000 0.504 54 D N 0.671 121.167 120.400 0.160 0.000 2.123 54 D HA -0.096 4.526 4.640 -0.031 0.000 0.200 54 D C 2.049 178.426 176.300 0.127 0.000 0.976 54 D CA 0.660 54.727 54.000 0.112 0.000 0.831 54 D CB -0.162 40.684 40.800 0.076 0.000 0.974 54 D HN 0.513 nan 8.370 nan 0.000 0.469 55 E N -0.149 120.123 120.200 0.120 0.000 2.118 55 E HA -0.211 4.120 4.350 -0.031 0.000 0.195 55 E C 1.986 178.684 176.600 0.162 0.000 0.992 55 E CA 0.850 57.317 56.400 0.110 0.000 0.804 55 E CB -0.162 29.582 29.700 0.074 0.000 0.741 55 E HN 0.511 nan 8.360 nan 0.000 0.458 56 H N -0.011 119.105 119.070 0.076 0.000 2.293 56 H HA -0.093 4.444 4.556 -0.031 0.000 0.300 56 H C 2.111 177.562 175.328 0.205 0.000 1.082 56 H CA 1.389 57.503 56.048 0.110 0.000 1.308 56 H CB 0.056 29.872 29.762 0.091 0.000 1.375 56 H HN 0.176 nan 8.280 nan 0.000 0.495 57 A N 0.729 123.815 122.820 0.444 0.000 1.908 57 A HA -0.215 4.087 4.320 -0.031 0.000 0.218 57 A C 2.016 179.800 177.584 0.333 0.000 1.181 57 A CA 1.956 54.263 52.037 0.451 0.000 0.627 57 A CB -0.499 18.590 19.000 0.148 0.000 0.818 57 A HN 0.555 nan 8.150 nan 0.000 0.445 58 D N -0.343 120.182 120.400 0.208 0.000 2.123 58 D HA -0.109 4.512 4.640 -0.031 0.000 0.196 58 D C 2.045 178.417 176.300 0.120 0.000 0.992 58 D CA 1.458 55.542 54.000 0.139 0.000 0.833 58 D CB -0.450 40.409 40.800 0.097 0.000 0.954 58 D HN 0.220 nan 8.370 nan 0.000 0.455 59 V N 0.459 120.442 119.914 0.114 0.000 2.358 59 V HA -0.191 3.910 4.120 -0.031 0.000 0.246 59 V C 2.619 178.745 176.094 0.052 0.000 1.047 59 V CA 0.949 63.285 62.300 0.060 0.000 1.035 59 V CB -0.392 31.442 31.823 0.018 0.000 0.658 59 V HN 0.060 nan 8.190 nan 0.000 0.452 60 V N -0.448 119.519 119.914 0.088 0.000 2.295 60 V HA -0.302 3.800 4.120 -0.031 0.000 0.246 60 V C 2.529 178.642 176.094 0.032 0.000 1.049 60 V CA 2.007 64.307 62.300 0.000 0.000 1.024 60 V CB -0.623 31.105 31.823 -0.159 0.000 0.648 60 V HN 0.410 nan 8.190 nan 0.000 0.447 61 M N -1.186 118.490 119.600 0.127 0.000 2.159 61 M HA -0.168 4.293 4.480 -0.031 0.000 0.263 61 M C 2.136 178.476 176.300 0.066 0.000 1.063 61 M CA 1.804 57.173 55.300 0.114 0.000 1.110 61 M CB -1.156 31.533 32.600 0.149 0.000 1.374 61 M HN 0.397 nan 8.290 nan 0.000 0.411 62 M N -0.297 119.339 119.600 0.059 0.000 2.132 62 M HA -0.168 4.294 4.480 -0.031 0.000 0.263 62 M C 1.864 178.179 176.300 0.025 0.000 1.065 62 M CA 1.576 56.900 55.300 0.039 0.000 1.122 62 M CB -0.167 32.455 32.600 0.037 0.000 1.365 62 M HN 0.202 nan 8.290 nan 0.000 0.411 63 T N 1.425 115.988 114.554 0.016 0.000 2.720 63 T HA -0.172 4.160 4.350 -0.031 0.000 0.268 63 T C 1.597 176.297 174.700 -0.000 0.000 1.037 63 T CA 1.528 63.630 62.100 0.002 0.000 1.144 63 T CB -0.387 68.469 68.868 -0.019 0.000 0.864 63 T HN 0.307 nan 8.240 nan 0.000 0.444 64 L N 1.615 122.837 121.223 -0.001 0.000 2.017 64 L HA -0.068 4.254 4.340 -0.031 0.000 0.208 64 L C 2.153 179.030 176.870 0.011 0.000 1.073 64 L CA 1.983 56.823 54.840 0.001 0.000 0.745 64 L CB -0.909 41.156 42.059 0.010 0.000 0.894 64 L HN 0.209 nan 8.230 nan 0.000 0.432 65 D N -0.959 119.453 120.400 0.020 0.000 2.106 65 D HA -0.251 4.371 4.640 -0.031 0.000 0.191 65 D C 2.175 178.484 176.300 0.015 0.000 0.997 65 D CA 1.941 55.953 54.000 0.020 0.000 0.834 65 D CB -0.185 40.630 40.800 0.025 0.000 0.956 65 D HN 0.405 nan 8.370 nan 0.000 0.448 66 L N -0.106 121.126 121.223 0.015 0.000 2.093 66 L HA -0.017 4.305 4.340 -0.031 0.000 0.208 66 L C 2.626 179.505 176.870 0.014 0.000 1.085 66 L CA 0.894 55.743 54.840 0.016 0.000 0.755 66 L CB -0.496 41.574 42.059 0.019 0.000 0.904 66 L HN 0.101 nan 8.230 nan 0.000 0.435 67 A N -0.531 122.295 122.820 0.010 0.000 1.940 67 A HA -0.288 4.014 4.320 -0.031 0.000 0.219 67 A C 1.217 178.801 177.584 0.002 0.000 1.176 67 A CA 1.534 53.574 52.037 0.005 0.000 0.631 67 A CB -0.485 18.511 19.000 -0.006 0.000 0.814 67 A HN 0.564 nan 8.150 nan 0.000 0.446 68 D N -3.268 117.133 120.400 0.002 0.000 2.708 68 D HA -0.113 4.508 4.640 -0.031 0.000 0.236 68 D C 0.909 177.207 176.300 -0.003 0.000 1.146 68 D CA 1.910 55.912 54.000 0.002 0.000 0.662 68 D CB -1.584 39.218 40.800 0.004 0.000 1.059 68 D HN 1.519 nan 8.370 nan 0.000 0.428 69 G N -0.425 108.370 108.800 -0.008 0.000 2.184 69 G HA2 -0.436 3.505 3.960 -0.031 0.000 0.264 69 G HA3 -0.436 3.505 3.960 -0.031 0.000 0.264 69 G C 1.179 176.067 174.900 -0.020 0.000 0.975 69 G CA 0.686 45.777 45.100 -0.014 0.000 0.642 69 G HN 0.579 nan 8.290 nan 0.000 0.536 70 R N -0.595 119.895 120.500 -0.017 0.000 2.240 70 R HA 0.519 4.841 4.340 -0.031 0.000 0.203 70 R C 0.989 177.273 176.300 -0.027 0.000 1.011 70 R CA 1.102 57.191 56.100 -0.019 0.000 1.007 70 R CB 0.576 30.869 30.300 -0.010 0.000 0.911 70 R HN 0.576 nan 8.270 nan 0.000 0.468 71 I N 0.691 121.241 120.570 -0.032 0.000 2.710 71 I HA 0.294 4.445 4.170 -0.031 0.000 0.290 71 I C -2.871 173.209 176.117 -0.061 0.000 1.318 71 I CA -2.691 58.582 61.300 -0.046 0.000 1.045 71 I CB 2.561 40.543 38.000 -0.030 0.000 1.307 71 I HN -0.178 nan 8.210 nan 0.000 0.424 72 P HA 0.288 nan 4.420 nan 0.000 0.275 72 P C -1.343 175.901 177.300 -0.093 0.000 1.228 72 P CA -0.273 62.763 63.100 -0.106 0.000 0.786 72 P CB 1.008 32.602 31.700 -0.178 0.000 0.927 73 V N 4.102 123.971 119.914 -0.075 0.000 2.487 73 V HA 0.379 4.480 4.120 -0.031 0.000 0.298 73 V C 0.093 176.156 176.094 -0.052 0.000 1.028 73 V CA -0.459 61.800 62.300 -0.068 0.000 0.860 73 V CB 1.500 33.284 31.823 -0.065 0.000 0.991 73 V HN 0.394 nan 8.190 nan 0.000 0.427 74 I N 4.012 124.556 120.570 -0.042 0.000 2.354 74 I HA 0.633 4.785 4.170 -0.031 0.000 0.292 74 I C 0.627 176.701 176.117 -0.073 0.000 0.989 74 I CA -0.415 60.882 61.300 -0.005 0.000 1.188 74 I CB 1.751 39.783 38.000 0.054 0.000 1.342 74 I HN 0.686 nan 8.210 nan 0.000 0.457 75 A N 4.937 127.683 122.820 -0.122 0.000 2.366 75 A HA 0.580 4.882 4.320 -0.031 0.000 0.272 75 A C 0.593 178.159 177.584 -0.029 0.000 1.135 75 A CA -0.356 51.550 52.037 -0.217 0.000 0.804 75 A CB 0.236 18.889 19.000 -0.579 0.000 1.064 75 A HN 0.862 nan 8.150 nan 0.000 0.499 76 G N 1.326 110.153 108.800 0.044 0.000 2.334 76 G HA2 0.404 4.345 3.960 -0.031 0.000 0.261 76 G HA3 0.404 4.345 3.960 -0.031 0.000 0.261 76 G C 0.674 175.776 174.900 0.336 0.000 1.257 76 G CA 0.558 45.767 45.100 0.182 0.000 0.935 76 G HN 1.227 nan 8.290 nan 0.000 0.480 77 T N -0.236 114.495 114.554 0.295 0.000 3.209 77 T HA 0.346 4.678 4.350 -0.031 0.000 0.295 77 T C 1.078 175.945 174.700 0.278 0.000 0.977 77 T CA 0.229 62.505 62.100 0.293 0.000 0.922 77 T CB 0.412 69.439 68.868 0.266 0.000 1.152 77 T HN 0.718 nan 8.240 nan 0.000 0.527 78 G N 0.943 109.939 108.800 0.326 0.000 2.491 78 G HA2 0.549 4.490 3.960 -0.031 0.000 0.238 78 G HA3 0.549 4.490 3.960 -0.031 0.000 0.238 78 G C -0.229 174.876 174.900 0.342 0.000 1.277 78 G CA 0.036 45.349 45.100 0.354 0.000 0.851 78 G HN 0.937 nan 8.290 nan 0.000 0.573 79 A N 1.566 124.561 122.820 0.292 0.000 2.612 79 A HA 0.590 4.892 4.320 -0.031 0.000 0.293 79 A C 0.451 177.978 177.584 -0.095 0.000 1.075 79 A CA -0.425 51.731 52.037 0.198 0.000 0.680 79 A CB 1.261 20.376 19.000 0.193 0.000 1.279 79 A HN 0.782 nan 8.150 nan 0.000 0.411 80 N N 0.372 118.809 118.700 -0.438 0.000 2.336 80 N HA 0.299 5.020 4.740 -0.031 0.000 0.189 80 N C 0.209 175.539 175.510 -0.299 0.000 1.113 80 N CA 0.766 53.436 53.050 -0.634 0.000 0.858 80 N CB 0.438 38.297 38.487 -1.046 0.000 0.970 80 N HN 0.942 nan 8.380 nan 0.000 0.471 81 A N -0.198 122.556 122.820 -0.110 0.000 2.303 81 A HA 0.548 4.850 4.320 -0.031 0.000 0.320 81 A C 0.913 178.531 177.584 0.056 0.000 1.192 81 A CA -0.573 51.444 52.037 -0.034 0.000 0.821 81 A CB 0.808 19.795 19.000 -0.021 0.000 1.188 81 A HN 0.132 nan 8.150 nan 0.000 0.492 82 T N 2.073 116.680 114.554 0.089 0.000 2.759 82 T HA -0.150 4.182 4.350 -0.031 0.000 0.269 82 T C 2.170 176.808 174.700 -0.103 0.000 1.042 82 T CA 2.141 64.255 62.100 0.023 0.000 1.140 82 T CB -0.160 68.719 68.868 0.019 0.000 0.864 82 T HN 0.888 nan 8.240 nan 0.000 0.455 83 A N 1.412 124.182 122.820 -0.084 0.000 1.930 83 A HA -0.099 4.202 4.320 -0.031 0.000 0.217 83 A C 2.230 179.741 177.584 -0.122 0.000 1.175 83 A CA 1.402 53.366 52.037 -0.122 0.000 0.627 83 A CB -0.443 18.500 19.000 -0.094 0.000 0.815 83 A HN 0.537 nan 8.150 nan 0.000 0.443 84 E N -0.328 119.828 120.200 -0.073 0.000 2.072 84 E HA -0.092 4.240 4.350 -0.031 0.000 0.191 84 E C 2.349 178.939 176.600 -0.017 0.000 0.985 84 E CA 0.849 57.214 56.400 -0.058 0.000 0.801 84 E CB -0.254 29.480 29.700 0.058 0.000 0.750 84 E HN 0.610 nan 8.360 nan 0.000 0.452 85 A N 1.159 123.980 122.820 0.003 0.000 1.908 85 A HA -0.193 4.108 4.320 -0.031 0.000 0.218 85 A C 2.145 179.693 177.584 -0.061 0.000 1.181 85 A CA 1.143 53.184 52.037 0.006 0.000 0.627 85 A CB -0.589 18.383 19.000 -0.047 0.000 0.818 85 A HN 0.151 nan 8.150 nan 0.000 0.445 86 I N -0.314 120.165 120.570 -0.151 0.000 2.179 86 I HA -0.235 3.917 4.170 -0.031 0.000 0.242 86 I C 2.724 178.752 176.117 -0.147 0.000 1.088 86 I CA 1.502 62.679 61.300 -0.204 0.000 1.357 86 I CB -0.264 37.489 38.000 -0.412 0.000 1.051 86 I HN 0.242 nan 8.210 nan 0.000 0.409 87 S N 0.683 116.289 115.700 -0.156 0.000 2.359 87 S HA -0.180 4.272 4.470 -0.031 0.000 0.224 87 S C 1.899 176.397 174.600 -0.170 0.000 1.035 87 S CA 1.209 59.309 58.200 -0.166 0.000 1.018 87 S CB -0.409 62.662 63.200 -0.216 0.000 0.876 87 S HN 0.251 nan 8.310 nan 0.000 0.448 88 L N 1.860 123.010 121.223 -0.121 0.000 2.017 88 L HA -0.088 4.233 4.340 -0.031 0.000 0.208 88 L C 2.376 179.170 176.870 -0.128 0.000 1.073 88 L CA 1.909 56.680 54.840 -0.115 0.000 0.745 88 L CB -1.627 40.453 42.059 0.034 0.000 0.894 88 L HN 0.245 nan 8.230 nan 0.000 0.432 89 T N -0.839 113.721 114.554 0.011 0.000 2.720 89 T HA -0.251 4.080 4.350 -0.031 0.000 0.268 89 T C 1.806 176.512 174.700 0.011 0.000 1.037 89 T CA 1.700 63.857 62.100 0.095 0.000 1.144 89 T CB -0.197 68.719 68.868 0.080 0.000 0.864 89 T HN 0.457 nan 8.240 nan 0.000 0.444 90 Q N 0.171 119.934 119.800 -0.063 0.000 2.170 90 Q HA -0.072 4.250 4.340 -0.031 0.000 0.203 90 Q C 2.541 178.452 176.000 -0.148 0.000 0.976 90 Q CA 0.981 56.744 55.803 -0.066 0.000 0.858 90 Q CB -0.155 28.548 28.738 -0.059 0.000 0.907 90 Q HN 0.227 nan 8.270 nan 0.000 0.433 91 R N 0.040 120.341 120.500 -0.332 0.000 2.117 91 R HA -0.157 4.165 4.340 -0.031 0.000 0.243 91 R C 1.078 177.079 176.300 -0.498 0.000 1.143 91 R CA 1.576 57.346 56.100 -0.550 0.000 0.968 91 R CB -0.086 29.603 30.300 -1.019 0.000 0.863 91 R HN 0.214 nan 8.270 nan 0.000 0.444 92 F N -0.346 119.621 119.950 0.027 0.000 2.695 92 F HA 0.284 4.793 4.527 -0.030 0.000 0.303 92 F C 0.184 176.005 175.800 0.035 0.000 1.091 92 F CA -0.867 57.155 58.000 0.037 0.000 1.300 92 F CB -0.425 38.604 39.000 0.049 0.000 1.071 92 F HN -0.207 nan 8.300 nan 0.000 0.578 93 N N 1.469 120.249 118.700 0.133 0.000 2.357 93 N HA 0.168 4.889 4.740 -0.031 0.000 0.257 93 N C 0.730 176.288 175.510 0.082 0.000 1.250 93 N CA 1.322 54.429 53.050 0.095 0.000 0.862 93 N CB -0.320 38.200 38.487 0.054 0.000 1.066 93 N HN 0.455 nan 8.380 nan 0.000 0.468 94 D N -0.786 119.660 120.400 0.077 0.000 2.723 94 D HA -0.201 4.420 4.640 -0.031 0.000 0.236 94 D C 0.841 177.184 176.300 0.072 0.000 1.138 94 D CA 1.291 55.328 54.000 0.062 0.000 0.676 94 D CB -2.010 38.816 40.800 0.042 0.000 1.069 94 D HN 0.562 nan 8.370 nan 0.000 0.430 95 S N -3.056 112.703 115.700 0.099 0.000 2.505 95 S HA 0.514 4.965 4.470 -0.031 0.000 0.216 95 S C 2.326 176.975 174.600 0.082 0.000 1.018 95 S CA 1.346 59.613 58.200 0.112 0.000 0.911 95 S CB 0.956 64.274 63.200 0.198 0.000 0.818 95 S HN 2.328 nan 8.310 nan 0.000 0.497 96 G N 1.262 110.101 108.800 0.065 0.000 2.259 96 G HA2 -0.164 3.778 3.960 -0.031 0.000 0.217 96 G HA3 -0.164 3.778 3.960 -0.031 0.000 0.217 96 G C 0.025 174.942 174.900 0.029 0.000 1.001 96 G CA -0.117 45.007 45.100 0.040 0.000 0.627 96 G HN 0.428 nan 8.290 nan 0.000 0.501 97 I N 2.554 123.147 120.570 0.039 0.000 2.775 97 I HA 0.071 4.223 4.170 -0.031 0.000 0.290 97 I C 2.329 178.471 176.117 0.041 0.000 1.203 97 I CA 1.052 62.361 61.300 0.015 0.000 1.433 97 I CB 1.149 39.149 38.000 0.000 0.000 1.354 97 I HN 0.470 nan 8.210 nan 0.000 0.579 98 V N 3.788 123.724 119.914 0.037 0.000 3.235 98 V HA 0.460 4.562 4.120 -0.031 0.000 0.259 98 V C 0.764 176.998 176.094 0.233 0.000 1.133 98 V CA 1.034 63.382 62.300 0.079 0.000 1.128 98 V CB -0.195 31.603 31.823 -0.042 0.000 0.757 98 V HN 0.896 nan 8.190 nan 0.000 0.469 99 G N -1.910 107.012 108.800 0.203 0.000 2.451 99 G HA2 0.475 4.417 3.960 -0.031 0.000 0.292 99 G HA3 0.475 4.417 3.960 -0.031 0.000 0.292 99 G C -1.670 173.287 174.900 0.095 0.000 1.427 99 G CA 0.015 45.231 45.100 0.194 0.000 0.792 99 G HN 0.275 nan 8.290 nan 0.000 0.498 100 C N -0.429 118.899 119.300 0.046 0.000 2.507 100 C HA 0.769 5.210 4.460 -0.031 0.000 0.319 100 C C -0.267 174.742 174.990 0.031 0.000 1.208 100 C CA -0.623 58.428 59.018 0.054 0.000 1.619 100 C CB 0.861 28.659 27.740 0.097 0.000 2.230 100 C HN 0.778 nan 8.230 nan 0.000 0.492 101 L N 2.639 123.900 121.223 0.063 0.000 2.280 101 L HA 0.628 4.949 4.340 -0.031 0.000 0.287 101 L C 0.096 177.087 176.870 0.201 0.000 1.023 101 L CA 0.593 55.478 54.840 0.075 0.000 0.819 101 L CB 1.183 43.251 42.059 0.015 0.000 1.212 101 L HN 0.803 nan 8.230 nan 0.000 0.420 102 T N 4.846 119.547 114.554 0.245 0.000 2.864 102 T HA 0.404 4.735 4.350 -0.031 0.000 0.299 102 T C -0.852 174.154 174.700 0.510 0.000 1.011 102 T CA -0.355 61.974 62.100 0.382 0.000 0.975 102 T CB 0.778 69.879 68.868 0.389 0.000 0.962 102 T HN 0.439 nan 8.240 nan 0.000 0.448 103 V N 6.318 126.522 119.914 0.482 0.000 2.775 103 V HA 0.502 4.604 4.120 -0.031 0.000 0.299 103 V C 1.016 177.373 176.094 0.439 0.000 1.062 103 V CA -0.105 62.395 62.300 0.334 0.000 1.063 103 V CB 1.275 33.118 31.823 0.035 0.000 0.994 103 V HN 1.113 nan 8.190 nan 0.000 0.483 104 T N 5.612 120.402 114.554 0.393 0.000 2.934 104 T HA 0.158 4.490 4.350 -0.031 0.000 0.306 104 T C -2.478 172.212 174.700 -0.016 0.000 1.042 104 T CA -0.850 61.392 62.100 0.236 0.000 1.145 104 T CB 0.426 69.400 68.868 0.177 0.000 0.982 104 T HN 0.607 nan 8.240 nan 0.000 0.544 105 P HA 0.094 nan 4.420 nan 0.000 0.263 105 P C -0.737 176.405 177.300 -0.262 0.000 1.175 105 P CA 0.092 62.899 63.100 -0.488 0.000 0.761 105 P CB -0.083 31.245 31.700 -0.620 0.000 0.794 106 Y N 1.722 122.000 120.300 -0.037 0.000 2.457 106 Y HA 0.476 5.007 4.550 -0.031 0.000 0.333 106 Y C 1.260 177.228 175.900 0.113 0.000 1.119 106 Y CA -1.182 56.930 58.100 0.020 0.000 1.143 106 Y CB 0.440 38.916 38.460 0.027 0.000 1.230 106 Y HN 0.530 nan 8.280 nan 0.000 0.469 107 Y N 1.256 121.616 120.300 0.100 0.000 2.768 107 Y HA -0.446 4.085 4.550 -0.031 0.000 0.480 107 Y C 1.313 177.205 175.900 -0.013 0.000 1.271 107 Y CA 2.334 60.465 58.100 0.052 0.000 2.593 107 Y CB -1.431 37.083 38.460 0.090 0.000 0.968 107 Y HN 0.814 nan 8.280 nan 0.000 0.531 108 N N 1.654 120.332 118.700 -0.036 0.000 2.412 108 N HA 0.054 4.775 4.740 -0.031 0.000 0.184 108 N C -0.027 175.405 175.510 -0.129 0.000 1.101 108 N CA 1.008 53.993 53.050 -0.107 0.000 0.881 108 N CB -0.355 38.106 38.487 -0.044 0.000 0.969 108 N HN 0.589 nan 8.380 nan 0.000 0.459 109 R N 0.178 120.607 120.500 -0.117 0.000 3.188 109 R HA -0.099 4.223 4.340 -0.031 0.000 0.247 109 R C -2.034 174.217 176.300 -0.082 0.000 0.918 109 R CA 0.374 56.418 56.100 -0.094 0.000 0.629 109 R CB -1.930 28.310 30.300 -0.101 0.000 1.087 109 R HN 0.482 nan 8.270 nan 0.000 0.462 110 P HA 0.030 nan 4.420 nan 0.000 0.272 110 P C 0.336 177.612 177.300 -0.040 0.000 1.230 110 P CA -0.227 62.825 63.100 -0.079 0.000 0.788 110 P CB 0.732 32.356 31.700 -0.126 0.000 0.949 111 S N 1.003 116.691 115.700 -0.021 0.000 2.606 111 S HA 0.018 4.469 4.470 -0.031 0.000 0.257 111 S C 1.365 175.982 174.600 0.028 0.000 1.327 111 S CA -0.457 57.744 58.200 0.002 0.000 0.984 111 S CB 0.238 63.442 63.200 0.006 0.000 0.941 111 S HN 0.411 nan 8.310 nan 0.000 0.576 112 Q N 0.355 120.180 119.800 0.042 0.000 2.124 112 Q HA -0.130 4.191 4.340 -0.031 0.000 0.202 112 Q C 2.059 178.126 176.000 0.113 0.000 0.977 112 Q CA 1.835 57.684 55.803 0.077 0.000 0.850 112 Q CB -0.716 28.056 28.738 0.057 0.000 0.901 112 Q HN 0.928 nan 8.270 nan 0.000 0.429 113 E N 0.416 120.666 120.200 0.083 0.000 2.058 113 E HA -0.131 4.201 4.350 -0.031 0.000 0.194 113 E C 1.977 178.668 176.600 0.152 0.000 0.997 113 E CA 1.647 58.117 56.400 0.117 0.000 0.801 113 E CB -0.745 28.993 29.700 0.064 0.000 0.746 113 E HN 0.369 nan 8.360 nan 0.000 0.450 114 G N 0.689 109.537 108.800 0.080 0.000 2.418 114 G HA2 -0.237 3.705 3.960 -0.031 0.000 0.217 114 G HA3 -0.237 3.705 3.960 -0.031 0.000 0.217 114 G C 1.632 176.557 174.900 0.042 0.000 1.158 114 G CA 0.996 46.122 45.100 0.042 0.000 0.771 114 G HN 0.307 nan 8.290 nan 0.000 0.545 115 L N -0.982 120.280 121.223 0.065 0.000 2.012 115 L HA -0.125 4.196 4.340 -0.031 0.000 0.210 115 L C 2.580 179.598 176.870 0.246 0.000 1.073 115 L CA 1.518 56.418 54.840 0.100 0.000 0.748 115 L CB -0.605 41.586 42.059 0.220 0.000 0.891 115 L HN 0.295 nan 8.230 nan 0.000 0.431 116 Y N 0.954 121.353 120.300 0.165 0.000 2.097 116 Y HA -0.315 4.216 4.550 -0.031 0.000 0.282 116 Y C 2.829 178.814 175.900 0.141 0.000 1.152 116 Y CA 1.728 59.931 58.100 0.172 0.000 1.136 116 Y CB -0.214 38.309 38.460 0.105 0.000 0.975 116 Y HN 0.170 nan 8.280 nan 0.000 0.498 117 Q N -0.906 118.924 119.800 0.050 0.000 2.124 117 Q HA -0.232 4.090 4.340 -0.031 0.000 0.202 117 Q C 2.179 178.134 176.000 -0.074 0.000 0.977 117 Q CA 1.978 57.751 55.803 -0.050 0.000 0.850 117 Q CB -0.837 27.936 28.738 0.058 0.000 0.901 117 Q HN 0.721 nan 8.270 nan 0.000 0.429 118 H N 0.012 118.981 119.070 -0.168 0.000 2.270 118 H HA -0.125 4.413 4.556 -0.031 0.000 0.299 118 H C 1.575 176.754 175.328 -0.249 0.000 1.077 118 H CA 1.858 57.742 56.048 -0.274 0.000 1.294 118 H CB -0.235 29.253 29.762 -0.456 0.000 1.371 118 H HN 0.103 nan 8.280 nan 0.000 0.491 119 F N 0.909 120.831 119.950 -0.047 0.000 2.186 119 F HA -0.010 4.499 4.527 -0.030 0.000 0.299 119 F C 2.645 178.354 175.800 -0.152 0.000 1.090 119 F CA 1.358 59.299 58.000 -0.098 0.000 1.307 119 F CB -0.454 38.558 39.000 0.021 0.000 1.019 119 F HN 0.199 nan 8.300 nan 0.000 0.489 120 K N 0.635 120.987 120.400 -0.079 0.000 2.026 120 K HA -0.162 4.139 4.320 -0.031 0.000 0.208 120 K C 2.304 178.859 176.600 -0.075 0.000 1.048 120 K CA 1.337 57.520 56.287 -0.173 0.000 0.929 120 K CB -0.347 31.876 32.500 -0.461 0.000 0.713 120 K HN 0.168 nan 8.250 nan 0.000 0.439 121 A N 1.395 124.166 122.820 -0.081 0.000 1.908 121 A HA -0.153 4.149 4.320 -0.031 0.000 0.218 121 A C 2.108 179.735 177.584 0.071 0.000 1.181 121 A CA 1.635 53.675 52.037 0.004 0.000 0.627 121 A CB -0.609 18.359 19.000 -0.052 0.000 0.818 121 A HN 0.376 nan 8.150 nan 0.000 0.445 122 I N -0.244 120.289 120.570 -0.061 0.000 2.142 122 I HA -0.299 3.853 4.170 -0.031 0.000 0.240 122 I C 3.002 179.164 176.117 0.075 0.000 1.078 122 I CA 1.185 62.464 61.300 -0.035 0.000 1.343 122 I CB -0.416 37.534 38.000 -0.083 0.000 1.046 122 I HN 0.349 nan 8.210 nan 0.000 0.405 123 A N 0.291 123.149 122.820 0.063 0.000 1.940 123 A HA -0.263 4.038 4.320 -0.031 0.000 0.219 123 A C 2.185 179.798 177.584 0.048 0.000 1.176 123 A CA 1.916 53.986 52.037 0.055 0.000 0.631 123 A CB -0.696 18.328 19.000 0.039 0.000 0.814 123 A HN 0.482 nan 8.150 nan 0.000 0.446 124 E N -1.295 118.934 120.200 0.048 0.000 2.265 124 E HA -0.180 4.151 4.350 -0.031 0.000 0.196 124 E C 0.845 177.387 176.600 -0.095 0.000 0.996 124 E CA 1.051 57.441 56.400 -0.017 0.000 0.832 124 E CB -0.145 29.531 29.700 -0.039 0.000 0.756 124 E HN 0.829 nan 8.360 nan 0.000 0.491 125 H N -1.233 117.824 119.070 -0.022 0.000 2.519 125 H HA 0.214 4.752 4.556 -0.031 0.000 0.289 125 H C -0.402 174.923 175.328 -0.006 0.000 1.040 125 H CA 0.393 56.430 56.048 -0.019 0.000 1.165 125 H CB 0.763 30.507 29.762 -0.031 0.000 1.462 125 H HN -0.120 nan 8.280 nan 0.000 0.555 126 T N -1.400 113.199 114.554 0.075 0.000 2.840 126 T HA 0.102 4.434 4.350 -0.031 0.000 0.317 126 T C -0.298 174.426 174.700 0.040 0.000 1.401 126 T CA -0.735 61.402 62.100 0.063 0.000 1.028 126 T CB 1.297 70.214 68.868 0.083 0.000 1.317 126 T HN 0.018 nan 8.240 nan 0.000 0.495 127 D N 1.611 122.035 120.400 0.040 0.000 2.354 127 D HA 0.202 4.823 4.640 -0.031 0.000 0.209 127 D C 0.739 177.065 176.300 0.044 0.000 1.015 127 D CA 0.264 54.285 54.000 0.035 0.000 0.867 127 D CB 0.202 41.021 40.800 0.032 0.000 0.933 127 D HN 0.429 nan 8.370 nan 0.000 0.520 128 L N 2.238 123.496 121.223 0.057 0.000 2.456 128 L HA 0.153 4.475 4.340 -0.031 0.000 0.272 128 L C -2.053 174.837 176.870 0.032 0.000 1.189 128 L CA -1.553 53.326 54.840 0.064 0.000 0.846 128 L CB 0.088 42.201 42.059 0.089 0.000 1.111 128 L HN -0.283 nan 8.230 nan 0.000 0.475 129 P HA -0.003 nan 4.420 nan 0.000 0.265 129 P C -1.164 176.055 177.300 -0.136 0.000 1.193 129 P CA -0.033 63.011 63.100 -0.093 0.000 0.765 129 P CB 0.443 32.042 31.700 -0.168 0.000 0.823 130 Q N 2.548 122.252 119.800 -0.160 0.000 2.322 130 Q HA 0.475 4.796 4.340 -0.031 0.000 0.265 130 Q C -0.309 175.549 176.000 -0.237 0.000 0.985 130 Q CA -0.436 55.288 55.803 -0.132 0.000 0.849 130 Q CB 1.852 30.561 28.738 -0.049 0.000 1.274 130 Q HN 0.457 nan 8.270 nan 0.000 0.449 131 I N 3.637 124.076 120.570 -0.219 0.000 2.354 131 I HA 0.250 4.402 4.170 -0.031 0.000 0.286 131 I C 0.151 176.189 176.117 -0.132 0.000 1.007 131 I CA -0.518 60.640 61.300 -0.237 0.000 1.167 131 I CB 0.867 38.723 38.000 -0.241 0.000 1.320 131 I HN 0.315 nan 8.210 nan 0.000 0.458 132 L N 5.884 127.002 121.223 -0.174 0.000 2.473 132 L HA 0.160 4.481 4.340 -0.031 0.000 0.268 132 L C -0.664 176.230 176.870 0.039 0.000 1.215 132 L CA -0.003 54.706 54.840 -0.217 0.000 0.823 132 L CB 0.100 41.956 42.059 -0.338 0.000 1.099 132 L HN 0.470 nan 8.230 nan 0.000 0.483 133 Y N 2.239 122.513 120.300 -0.043 0.000 2.332 133 Y HA 0.386 4.918 4.550 -0.030 0.000 0.325 133 Y C -1.158 174.803 175.900 0.102 0.000 1.054 133 Y CA -1.896 56.232 58.100 0.046 0.000 1.119 133 Y CB 1.384 39.891 38.460 0.078 0.000 1.168 133 Y HN 0.581 nan 8.280 nan 0.000 0.439 134 N N 4.141 123.016 118.700 0.293 0.000 2.417 134 N HA 0.562 5.283 4.740 -0.031 0.000 0.274 134 N C -1.900 173.664 175.510 0.090 0.000 0.987 134 N CA -0.276 52.852 53.050 0.129 0.000 0.912 134 N CB 1.732 40.303 38.487 0.140 0.000 1.177 134 N HN 0.434 nan 8.380 nan 0.000 0.490 135 V N 6.836 126.728 119.914 -0.037 0.000 2.811 135 V HA 0.377 4.478 4.120 -0.031 0.000 0.266 135 V C -2.085 173.995 176.094 -0.024 0.000 0.872 135 V CA -1.358 60.925 62.300 -0.029 0.000 0.992 135 V CB 1.408 33.170 31.823 -0.103 0.000 1.016 135 V HN 0.615 nan 8.190 nan 0.000 0.496 136 P HA -0.159 nan 4.420 nan 0.000 0.217 136 P C 1.890 179.196 177.300 0.009 0.000 1.148 136 P CA 2.190 65.298 63.100 0.013 0.000 0.828 136 P CB 0.165 31.877 31.700 0.020 0.000 0.783 137 S N -0.914 114.788 115.700 0.005 0.000 2.442 137 S HA -0.136 4.315 4.470 -0.031 0.000 0.236 137 S C 1.885 176.490 174.600 0.009 0.000 1.007 137 S CA 0.944 59.147 58.200 0.005 0.000 0.965 137 S CB -0.724 62.474 63.200 -0.004 0.000 0.773 137 S HN 0.177 nan 8.310 nan 0.000 0.504 138 R N 0.437 120.938 120.500 0.002 0.000 2.206 138 R HA 0.114 4.435 4.340 -0.031 0.000 0.198 138 R C 2.348 178.664 176.300 0.027 0.000 0.986 138 R CA 1.276 57.375 56.100 -0.001 0.000 1.029 138 R CB -0.181 30.097 30.300 -0.036 0.000 0.966 138 R HN 0.722 nan 8.270 nan 0.000 0.487 139 T N -3.766 110.811 114.554 0.039 0.000 3.015 139 T HA 0.175 4.507 4.350 -0.031 0.000 0.250 139 T C 1.476 176.224 174.700 0.080 0.000 1.057 139 T CA 0.589 62.750 62.100 0.102 0.000 1.066 139 T CB 0.804 69.723 68.868 0.085 0.000 0.959 139 T HN 0.297 nan 8.240 nan 0.000 0.488 140 G N 0.660 109.484 108.800 0.039 0.000 2.155 140 G HA2 -0.252 3.689 3.960 -0.031 0.000 0.257 140 G HA3 -0.252 3.689 3.960 -0.031 0.000 0.257 140 G C 0.199 175.099 174.900 0.001 0.000 0.983 140 G CA 0.093 45.200 45.100 0.012 0.000 0.676 140 G HN 1.025 nan 8.290 nan 0.000 0.528 141 C N 0.122 119.430 119.300 0.013 0.000 2.698 141 C HA 0.749 5.190 4.460 -0.031 0.000 0.309 141 C C -1.292 173.716 174.990 0.030 0.000 1.186 141 C CA -0.631 58.394 59.018 0.012 0.000 1.474 141 C CB 2.047 29.790 27.740 0.005 0.000 2.020 141 C HN 0.428 nan 8.230 nan 0.000 0.474 142 D N 4.056 124.477 120.400 0.036 0.000 2.505 142 D HA 0.342 4.963 4.640 -0.031 0.000 0.250 142 D C -0.948 175.392 176.300 0.067 0.000 1.164 142 D CA -0.260 53.770 54.000 0.049 0.000 0.870 142 D CB 1.453 42.274 40.800 0.036 0.000 1.160 142 D HN 0.574 nan 8.370 nan 0.000 0.549 143 L N 5.376 126.657 121.223 0.095 0.000 2.407 143 L HA 0.345 4.667 4.340 -0.031 0.000 0.282 143 L C -0.870 176.055 176.870 0.092 0.000 1.110 143 L CA -0.040 54.872 54.840 0.119 0.000 0.863 143 L CB -0.050 42.108 42.059 0.165 0.000 1.207 143 L HN 0.376 nan 8.230 nan 0.000 0.454 144 L N 7.299 128.567 121.223 0.074 0.000 2.439 144 L HA 0.311 4.632 4.340 -0.031 0.000 0.261 144 L C -1.109 175.788 176.870 0.044 0.000 1.153 144 L CA -1.664 53.206 54.840 0.051 0.000 0.808 144 L CB 0.231 42.310 42.059 0.035 0.000 1.126 144 L HN 0.435 nan 8.230 nan 0.000 0.460 145 P HA -0.235 nan 4.420 nan 0.000 0.216 145 P C 1.292 178.586 177.300 -0.011 0.000 1.154 145 P CA 1.218 64.323 63.100 0.009 0.000 0.865 145 P CB 0.191 31.890 31.700 -0.001 0.000 0.789 146 E N -0.915 119.280 120.200 -0.008 0.000 2.085 146 E HA -0.171 4.160 4.350 -0.031 0.000 0.194 146 E C 1.479 178.071 176.600 -0.013 0.000 0.994 146 E CA 1.827 58.215 56.400 -0.020 0.000 0.801 146 E CB -0.395 29.294 29.700 -0.018 0.000 0.743 146 E HN 0.173 nan 8.360 nan 0.000 0.453 147 T N 0.440 115.006 114.554 0.020 0.000 2.821 147 T HA -0.094 4.237 4.350 -0.031 0.000 0.267 147 T C 1.960 176.706 174.700 0.077 0.000 1.046 147 T CA 1.112 63.251 62.100 0.064 0.000 1.139 147 T CB -0.132 68.801 68.868 0.109 0.000 0.871 147 T HN 0.031 nan 8.240 nan 0.000 0.454 148 V N 1.663 121.600 119.914 0.038 0.000 2.332 148 V HA -0.133 3.969 4.120 -0.031 0.000 0.248 148 V C 2.875 178.903 176.094 -0.109 0.000 1.055 148 V CA 1.986 64.283 62.300 -0.005 0.000 1.038 148 V CB -1.400 30.422 31.823 -0.001 0.000 0.651 148 V HN 0.596 nan 8.190 nan 0.000 0.450 149 G N -0.505 108.226 108.800 -0.115 0.000 2.418 149 G HA2 -0.298 3.643 3.960 -0.031 0.000 0.217 149 G HA3 -0.298 3.643 3.960 -0.031 0.000 0.217 149 G C 1.722 176.572 174.900 -0.083 0.000 1.158 149 G CA 0.945 45.955 45.100 -0.150 0.000 0.771 149 G HN 0.441 nan 8.290 nan 0.000 0.545 150 R N -0.214 120.274 120.500 -0.020 0.000 2.073 150 R HA 0.091 4.413 4.340 -0.031 0.000 0.234 150 R C 2.549 178.952 176.300 0.171 0.000 1.134 150 R CA 1.026 57.142 56.100 0.026 0.000 0.952 150 R CB -0.338 29.935 30.300 -0.045 0.000 0.850 150 R HN 0.383 nan 8.270 nan 0.000 0.433 151 L N 0.050 121.395 121.223 0.203 0.000 2.141 151 L HA -0.043 4.278 4.340 -0.031 0.000 0.209 151 L C 2.472 179.407 176.870 0.109 0.000 1.094 151 L CA 0.957 55.919 54.840 0.203 0.000 0.763 151 L CB -0.373 41.788 42.059 0.170 0.000 0.908 151 L HN 0.304 nan 8.230 nan 0.000 0.437 152 A N -0.123 122.693 122.820 -0.006 0.000 2.178 152 A HA -0.171 4.131 4.320 -0.031 0.000 0.218 152 A C 2.161 179.763 177.584 0.030 0.000 1.157 152 A CA 1.183 53.197 52.037 -0.039 0.000 0.689 152 A CB -0.324 18.335 19.000 -0.568 0.000 0.787 152 A HN 0.351 nan 8.150 nan 0.000 0.465 153 K N -0.379 120.043 120.400 0.037 0.000 2.366 153 K HA 0.081 4.382 4.320 -0.031 0.000 0.198 153 K C -0.007 176.637 176.600 0.073 0.000 1.044 153 K CA 0.158 56.476 56.287 0.052 0.000 0.973 153 K CB -0.040 32.492 32.500 0.052 0.000 0.767 153 K HN 0.293 nan 8.250 nan 0.000 0.475 154 V N 2.146 122.114 119.914 0.089 0.000 2.521 154 V HA -0.098 4.003 4.120 -0.031 0.000 0.286 154 V C 1.507 177.639 176.094 0.063 0.000 1.034 154 V CA 0.190 62.532 62.300 0.070 0.000 1.045 154 V CB 1.271 33.129 31.823 0.059 0.000 0.974 154 V HN 0.133 nan 8.190 nan 0.000 0.480 155 K N 4.641 125.069 120.400 0.047 0.000 2.034 155 K HA -0.174 4.127 4.320 -0.031 0.000 0.214 155 K C 1.483 178.104 176.600 0.035 0.000 1.051 155 K CA 2.193 58.504 56.287 0.041 0.000 0.931 155 K CB -0.512 32.005 32.500 0.029 0.000 0.715 155 K HN 1.020 nan 8.250 nan 0.000 0.446 156 N N 0.224 118.939 118.700 0.024 0.000 2.314 156 N HA 0.066 4.787 4.740 -0.031 0.000 0.200 156 N C 0.111 175.610 175.510 -0.018 0.000 1.135 156 N CA 0.076 53.127 53.050 0.001 0.000 0.835 156 N CB -0.362 38.127 38.487 0.005 0.000 0.989 156 N HN 0.428 nan 8.380 nan 0.000 0.478 157 I N 1.754 122.337 120.570 0.022 0.000 2.291 157 I HA 0.120 4.271 4.170 -0.031 0.000 0.292 157 I C 0.561 176.720 176.117 0.072 0.000 1.064 157 I CA -0.586 60.733 61.300 0.032 0.000 1.269 157 I CB 0.603 38.657 38.000 0.090 0.000 1.418 157 I HN 0.004 nan 8.210 nan 0.000 0.485 158 I N 2.260 122.718 120.570 -0.188 0.000 4.154 158 I HA 0.615 4.766 4.170 -0.031 0.000 0.334 158 I C 0.585 176.070 176.117 -1.053 0.000 1.371 158 I CA -0.328 60.739 61.300 -0.388 0.000 1.110 158 I CB 0.312 38.111 38.000 -0.334 0.000 1.085 158 I HN 0.421 nan 8.210 nan 0.000 0.398 159 G N 0.530 108.581 108.800 -1.248 0.000 2.495 159 G HA2 0.631 4.573 3.960 -0.031 0.000 0.294 159 G HA3 0.631 4.573 3.960 -0.031 0.000 0.294 159 G C -2.142 172.398 174.900 -0.600 0.000 1.397 159 G CA -0.543 43.763 45.100 -1.323 0.000 0.790 159 G HN 0.210 nan 8.290 nan 0.000 0.486 160 I N -0.201 120.216 120.570 -0.256 0.000 2.656 160 I HA 0.569 4.720 4.170 -0.031 0.000 0.292 160 I C -0.654 175.474 176.117 0.018 0.000 1.144 160 I CA -0.970 60.333 61.300 0.005 0.000 1.038 160 I CB 2.078 40.203 38.000 0.208 0.000 1.244 160 I HN 0.462 nan 8.210 nan 0.000 0.420 161 K N 6.567 126.964 120.400 -0.004 0.000 2.284 161 K HA 0.214 4.515 4.320 -0.031 0.000 0.287 161 K C -0.662 175.989 176.600 0.085 0.000 1.081 161 K CA -0.294 55.962 56.287 -0.052 0.000 0.910 161 K CB 0.630 32.972 32.500 -0.264 0.000 1.088 161 K HN 0.442 nan 8.250 nan 0.000 0.478 162 E N 3.648 123.874 120.200 0.044 0.000 2.063 162 E HA 0.210 4.541 4.350 -0.031 0.000 0.265 162 E C -0.588 176.040 176.600 0.047 0.000 0.919 162 E CA -0.156 56.324 56.400 0.132 0.000 0.756 162 E CB 1.556 31.436 29.700 0.301 0.000 1.120 162 E HN 0.726 nan 8.360 nan 0.000 0.414 163 A N 2.915 125.804 122.820 0.113 0.000 2.423 163 A HA 0.023 4.325 4.320 -0.031 0.000 0.246 163 A C 1.635 179.248 177.584 0.048 0.000 1.278 163 A CA 0.406 52.487 52.037 0.074 0.000 0.903 163 A CB -0.205 18.913 19.000 0.198 0.000 0.997 163 A HN 0.536 nan 8.150 nan 0.000 0.510 164 T N -3.601 110.993 114.554 0.067 0.000 2.915 164 T HA 0.185 4.516 4.350 -0.031 0.000 0.269 164 T C 1.723 176.438 174.700 0.025 0.000 1.071 164 T CA 1.355 63.483 62.100 0.047 0.000 1.132 164 T CB -0.493 68.412 68.868 0.063 0.000 0.878 164 T HN 1.602 nan 8.240 nan 0.000 0.479 165 G N 1.645 110.467 108.800 0.036 0.000 2.168 165 G HA2 -0.285 3.656 3.960 -0.031 0.000 0.263 165 G HA3 -0.285 3.656 3.960 -0.031 0.000 0.263 165 G C 0.035 174.965 174.900 0.049 0.000 0.977 165 G CA 0.144 45.260 45.100 0.027 0.000 0.659 165 G HN 0.816 nan 8.290 nan 0.000 0.533 166 N N 0.627 119.366 118.700 0.066 0.000 2.500 166 N HA 0.437 5.158 4.740 -0.031 0.000 0.236 166 N C 1.591 177.141 175.510 0.067 0.000 1.022 166 N CA -0.499 52.582 53.050 0.052 0.000 0.935 166 N CB 0.412 38.923 38.487 0.041 0.000 1.147 166 N HN 0.213 nan 8.380 nan 0.000 0.512 167 L N 1.787 123.038 121.223 0.046 0.000 2.362 167 L HA -0.105 4.217 4.340 -0.031 0.000 0.219 167 L C 2.131 178.972 176.870 -0.049 0.000 1.134 167 L CA 1.129 55.978 54.840 0.016 0.000 0.807 167 L CB -0.565 41.493 42.059 -0.001 0.000 0.927 167 L HN 0.583 nan 8.230 nan 0.000 0.447 168 T N -3.307 111.231 114.554 -0.028 0.000 2.929 168 T HA -0.157 4.175 4.350 -0.031 0.000 0.271 168 T C 1.996 176.670 174.700 -0.045 0.000 1.085 168 T CA 0.490 62.565 62.100 -0.041 0.000 1.125 168 T CB -0.233 68.621 68.868 -0.023 0.000 0.874 168 T HN 0.193 nan 8.240 nan 0.000 0.494 169 R N 0.921 121.410 120.500 -0.019 0.000 2.152 169 R HA 0.030 4.351 4.340 -0.031 0.000 0.232 169 R C 2.474 178.741 176.300 -0.055 0.000 1.117 169 R CA 0.784 56.883 56.100 -0.003 0.000 0.981 169 R CB -1.340 29.000 30.300 0.067 0.000 0.870 169 R HN 0.433 nan 8.270 nan 0.000 0.451 170 V N 2.071 121.881 119.914 -0.173 0.000 2.233 170 V HA -0.257 3.845 4.120 -0.031 0.000 0.247 170 V C 1.974 177.963 176.094 -0.174 0.000 1.050 170 V CA 1.932 64.041 62.300 -0.319 0.000 1.010 170 V CB -0.468 30.994 31.823 -0.601 0.000 0.637 170 V HN 0.332 nan 8.190 nan 0.000 0.444 171 N N -0.583 118.028 118.700 -0.147 0.000 2.409 171 N HA -0.096 4.625 4.740 -0.031 0.000 0.179 171 N C 1.918 177.390 175.510 -0.063 0.000 1.032 171 N CA 0.752 53.743 53.050 -0.097 0.000 0.898 171 N CB -0.050 38.381 38.487 -0.093 0.000 0.971 171 N HN 0.612 nan 8.380 nan 0.000 0.441 172 Q N 0.383 120.150 119.800 -0.054 0.000 2.119 172 Q HA 0.024 4.346 4.340 -0.031 0.000 0.201 172 Q C 1.953 177.932 176.000 -0.035 0.000 0.972 172 Q CA 0.886 56.666 55.803 -0.037 0.000 0.847 172 Q CB 0.151 28.874 28.738 -0.025 0.000 0.903 172 Q HN 0.385 nan 8.270 nan 0.000 0.433 173 I N 0.449 121.003 120.570 -0.027 0.000 2.277 173 I HA -0.225 3.927 4.170 -0.031 0.000 0.243 173 I C 2.437 178.530 176.117 -0.040 0.000 1.094 173 I CA 0.856 62.140 61.300 -0.027 0.000 1.393 173 I CB -0.193 37.828 38.000 0.035 0.000 1.078 173 I HN 0.103 nan 8.210 nan 0.000 0.417 174 K N 1.597 121.990 120.400 -0.013 0.000 2.113 174 K HA -0.258 4.044 4.320 -0.031 0.000 0.208 174 K C 2.116 178.707 176.600 -0.016 0.000 1.047 174 K CA 2.123 58.415 56.287 0.009 0.000 0.928 174 K CB -0.121 32.377 32.500 -0.003 0.000 0.716 174 K HN 0.361 nan 8.250 nan 0.000 0.446 175 E N 0.851 121.032 120.200 -0.033 0.000 2.268 175 E HA -0.078 4.253 4.350 -0.031 0.000 0.195 175 E C 1.756 178.329 176.600 -0.046 0.000 0.995 175 E CA 1.321 57.700 56.400 -0.034 0.000 0.836 175 E CB -0.498 29.181 29.700 -0.035 0.000 0.763 175 E HN 0.453 nan 8.360 nan 0.000 0.491 176 L N -0.302 120.878 121.223 -0.071 0.000 2.640 176 L HA 0.250 4.571 4.340 -0.031 0.000 0.230 176 L C 0.522 177.309 176.870 -0.138 0.000 1.123 176 L CA 0.007 54.791 54.840 -0.093 0.000 0.900 176 L CB 1.082 43.083 42.059 -0.098 0.000 1.146 176 L HN 0.354 nan 8.230 nan 0.000 0.484 177 V N -4.606 115.216 119.914 -0.153 0.000 3.102 177 V HA 0.647 4.748 4.120 -0.031 0.000 0.312 177 V C 0.273 176.326 176.094 -0.069 0.000 1.135 177 V CA -0.915 61.254 62.300 -0.218 0.000 1.022 177 V CB 1.579 33.068 31.823 -0.558 0.000 1.056 177 V HN 0.132 nan 8.190 nan 0.000 0.436 178 S N -0.057 115.630 115.700 -0.022 0.000 2.576 178 S HA 0.329 4.781 4.470 -0.031 0.000 0.272 178 S C 1.063 175.723 174.600 0.099 0.000 1.352 178 S CA 0.557 58.784 58.200 0.046 0.000 1.021 178 S CB 0.451 63.688 63.200 0.062 0.000 0.887 178 S HN 1.650 nan 8.310 nan 0.000 0.542 179 D N 0.507 120.956 120.400 0.081 0.000 2.310 179 D HA -0.069 4.553 4.640 -0.031 0.000 0.212 179 D C 1.221 177.577 176.300 0.094 0.000 0.965 179 D CA 1.153 55.211 54.000 0.096 0.000 0.879 179 D CB -0.757 40.086 40.800 0.071 0.000 0.921 179 D HN 0.839 nan 8.370 nan 0.000 0.510 180 D N -1.688 118.761 120.400 0.081 0.000 2.339 180 D HA 0.080 4.701 4.640 -0.031 0.000 0.217 180 D C 0.320 176.639 176.300 0.032 0.000 1.050 180 D CA -0.694 53.325 54.000 0.032 0.000 0.856 180 D CB -0.876 39.941 40.800 0.029 0.000 0.922 180 D HN 0.418 nan 8.370 nan 0.000 0.518 181 F N 1.659 121.584 119.950 -0.042 0.000 2.538 181 F HA 0.189 4.698 4.527 -0.031 0.000 0.371 181 F C 0.112 175.879 175.800 -0.056 0.000 1.087 181 F CA -0.395 57.582 58.000 -0.039 0.000 1.250 181 F CB 0.826 39.827 39.000 0.001 0.000 1.110 181 F HN -0.301 nan 8.300 nan 0.000 0.570 182 V N 7.459 127.111 119.914 -0.437 0.000 2.509 182 V HA 0.283 4.384 4.120 -0.031 0.000 0.284 182 V C -0.086 176.031 176.094 0.037 0.000 1.047 182 V CA -0.775 61.379 62.300 -0.243 0.000 0.952 182 V CB 1.420 33.089 31.823 -0.257 0.000 0.988 182 V HN 0.516 nan 8.190 nan 0.000 0.469 183 L N 6.393 127.915 121.223 0.497 0.000 2.316 183 L HA 0.600 4.921 4.340 -0.031 0.000 0.280 183 L C -0.781 176.384 176.870 0.492 0.000 1.006 183 L CA -0.225 54.897 54.840 0.470 0.000 0.836 183 L CB 1.199 43.500 42.059 0.404 0.000 1.221 183 L HN 0.393 nan 8.230 nan 0.000 0.418 184 L N 2.093 123.472 121.223 0.260 0.000 2.341 184 L HA 0.452 4.774 4.340 -0.031 0.000 0.278 184 L C 0.410 176.987 176.870 -0.489 0.000 1.005 184 L CA -0.432 54.401 54.840 -0.012 0.000 0.818 184 L CB 2.131 44.161 42.059 -0.049 0.000 1.259 184 L HN 0.554 nan 8.230 nan 0.000 0.418 185 S N 1.278 116.394 115.700 -0.974 0.000 2.562 185 S HA 0.322 4.774 4.470 -0.031 0.000 0.281 185 S C 0.806 175.105 174.600 -0.501 0.000 1.333 185 S CA 0.000 57.490 58.200 -1.185 0.000 1.052 185 S CB 0.880 63.494 63.200 -0.976 0.000 0.884 185 S HN 0.812 nan 8.310 nan 0.000 0.506 186 G N 2.530 111.114 108.800 -0.360 0.000 3.899 186 G HA2 0.287 4.229 3.960 -0.031 0.000 0.293 186 G HA3 0.287 4.229 3.960 -0.031 0.000 0.293 186 G C -0.612 174.212 174.900 -0.128 0.000 1.054 186 G CA -0.369 44.622 45.100 -0.182 0.000 0.846 186 G HN 0.702 nan 8.290 nan 0.000 0.525 187 D N -0.408 119.881 120.400 -0.185 0.000 2.336 187 D HA 0.192 4.814 4.640 -0.031 0.000 0.248 187 D C 0.703 176.890 176.300 -0.189 0.000 1.326 187 D CA -0.508 53.391 54.000 -0.168 0.000 0.973 187 D CB 0.959 41.676 40.800 -0.138 0.000 1.255 187 D HN -0.124 nan 8.370 nan 0.000 0.558 188 D N 2.306 122.603 120.400 -0.171 0.000 2.133 188 D HA -0.237 4.385 4.640 -0.031 0.000 0.192 188 D C 1.821 177.800 176.300 -0.536 0.000 1.001 188 D CA 1.485 55.291 54.000 -0.323 0.000 0.844 188 D CB 0.152 40.874 40.800 -0.129 0.000 0.944 188 D HN 0.560 nan 8.370 nan 0.000 0.447 189 A N 0.664 123.329 122.820 -0.259 0.000 2.024 189 A HA -0.147 4.154 4.320 -0.031 0.000 0.220 189 A C 2.152 179.687 177.584 -0.082 0.000 1.164 189 A CA 2.116 54.085 52.037 -0.112 0.000 0.643 189 A CB -0.197 18.797 19.000 -0.010 0.000 0.806 189 A HN 0.326 nan 8.150 nan 0.000 0.451 190 S N -1.923 113.723 115.700 -0.091 0.000 2.578 190 S HA 0.552 5.003 4.470 -0.031 0.000 0.231 190 S C 1.547 176.155 174.600 0.013 0.000 0.994 190 S CA 0.614 58.804 58.200 -0.016 0.000 0.956 190 S CB 0.192 63.401 63.200 0.016 0.000 0.870 190 S HN 0.694 nan 8.310 nan 0.000 0.494 191 A N 1.991 124.768 122.820 -0.071 0.000 1.930 191 A HA 0.111 4.413 4.320 -0.031 0.000 0.217 191 A C 2.056 179.691 177.584 0.085 0.000 1.175 191 A CA 1.386 53.394 52.037 -0.048 0.000 0.627 191 A CB -0.714 18.201 19.000 -0.141 0.000 0.815 191 A HN 0.526 nan 8.150 nan 0.000 0.443 192 L N 0.201 121.471 121.223 0.077 0.000 2.027 192 L HA -0.137 4.184 4.340 -0.031 0.000 0.206 192 L C 1.625 178.568 176.870 0.122 0.000 1.074 192 L CA 2.445 57.370 54.840 0.142 0.000 0.745 192 L CB -0.804 41.348 42.059 0.156 0.000 0.898 192 L HN 0.321 nan 8.230 nan 0.000 0.433 193 D N -0.800 119.645 120.400 0.075 0.000 2.133 193 D HA -0.284 4.337 4.640 -0.031 0.000 0.195 193 D C 2.043 178.362 176.300 0.032 0.000 0.997 193 D CA 1.687 55.697 54.000 0.017 0.000 0.840 193 D CB -0.385 40.429 40.800 0.023 0.000 0.947 193 D HN 0.417 nan 8.370 nan 0.000 0.452 194 F N 0.673 120.595 119.950 -0.047 0.000 2.134 194 F HA -0.129 4.378 4.527 -0.033 0.000 0.299 194 F C 2.383 178.155 175.800 -0.045 0.000 1.097 194 F CA 1.249 59.223 58.000 -0.043 0.000 1.264 194 F CB -0.160 38.824 39.000 -0.026 0.000 1.001 194 F HN -0.128 nan 8.300 nan 0.000 0.479 195 M N -0.450 119.317 119.600 0.279 0.000 2.132 195 M HA -0.229 4.233 4.480 -0.031 0.000 0.263 195 M C 2.326 178.674 176.300 0.080 0.000 1.065 195 M CA 1.707 57.130 55.300 0.205 0.000 1.122 195 M CB -0.657 32.109 32.600 0.276 0.000 1.365 195 M HN 0.244 nan 8.290 nan 0.000 0.411 196 Q N 0.918 120.654 119.800 -0.107 0.000 2.181 196 Q HA -0.140 4.181 4.340 -0.031 0.000 0.205 196 Q C 1.671 177.438 176.000 -0.388 0.000 0.980 196 Q CA 1.157 56.575 55.803 -0.642 0.000 0.862 196 Q CB -0.051 28.155 28.738 -0.887 0.000 0.905 196 Q HN 0.522 nan 8.270 nan 0.000 0.429 197 L N -1.441 119.628 121.223 -0.257 0.000 2.599 197 L HA 0.126 4.447 4.340 -0.031 0.000 0.230 197 L C 1.183 177.918 176.870 -0.226 0.000 1.141 197 L CA 0.626 55.324 54.840 -0.237 0.000 0.877 197 L CB 0.336 42.239 42.059 -0.260 0.000 1.009 197 L HN 0.514 nan 8.230 nan 0.000 0.447 198 G N -1.149 107.529 108.800 -0.204 0.000 2.227 198 G HA2 -0.167 3.774 3.960 -0.031 0.000 0.168 198 G HA3 -0.167 3.774 3.960 -0.031 0.000 0.168 198 G C 0.567 175.244 174.900 -0.371 0.000 1.006 198 G CA -0.449 44.521 45.100 -0.217 0.000 0.684 198 G HN 0.427 nan 8.290 nan 0.000 0.489 199 G N -0.778 107.840 108.800 -0.304 0.000 2.614 199 G HA2 0.439 4.380 3.960 -0.031 0.000 0.239 199 G HA3 0.439 4.380 3.960 -0.031 0.000 0.239 199 G C 0.314 175.124 174.900 -0.149 0.000 1.240 199 G CA 0.261 45.289 45.100 -0.121 0.000 0.842 199 G HN 0.472 nan 8.290 nan 0.000 0.584 200 H N -0.449 118.757 119.070 0.227 0.000 2.652 200 H HA 0.423 4.959 4.556 -0.032 0.000 0.274 200 H C 1.233 176.632 175.328 0.118 0.000 1.021 200 H CA 0.602 56.736 56.048 0.144 0.000 1.187 200 H CB 0.923 30.751 29.762 0.111 0.000 1.505 200 H HN 0.891 nan 8.280 nan 0.000 0.530 201 G N -0.476 108.450 108.800 0.211 0.000 2.333 201 G HA2 0.282 4.223 3.960 -0.031 0.000 0.288 201 G HA3 0.282 4.223 3.960 -0.031 0.000 0.288 201 G C -1.985 172.927 174.900 0.020 0.000 1.286 201 G CA -0.131 45.035 45.100 0.111 0.000 0.865 201 G HN 0.142 nan 8.290 nan 0.000 0.506 202 V N 0.005 119.901 119.914 -0.030 0.000 2.851 202 V HA 0.683 4.784 4.120 -0.031 0.000 0.307 202 V C -0.959 175.080 176.094 -0.093 0.000 1.129 202 V CA -0.894 61.339 62.300 -0.111 0.000 0.932 202 V CB 1.668 33.431 31.823 -0.100 0.000 1.024 202 V HN 0.773 nan 8.190 nan 0.000 0.426 203 I N 5.765 126.253 120.570 -0.137 0.000 2.291 203 I HA 0.394 4.546 4.170 -0.031 0.000 0.292 203 I C 0.304 176.364 176.117 -0.095 0.000 1.064 203 I CA 0.267 61.492 61.300 -0.125 0.000 1.269 203 I CB 1.361 39.250 38.000 -0.186 0.000 1.418 203 I HN 0.633 nan 8.210 nan 0.000 0.485 204 S N 4.696 120.368 115.700 -0.046 0.000 2.472 204 S HA 0.416 4.867 4.470 -0.031 0.000 0.303 204 S C 0.775 175.404 174.600 0.048 0.000 1.099 204 S CA -0.715 57.491 58.200 0.009 0.000 1.077 204 S CB 1.858 65.078 63.200 0.032 0.000 1.031 204 S HN 0.353 nan 8.310 nan 0.000 0.487 205 V N 4.476 124.455 119.914 0.107 0.000 2.379 205 V HA -0.057 4.045 4.120 -0.031 0.000 0.243 205 V C 2.555 178.715 176.094 0.111 0.000 1.035 205 V CA 2.094 64.456 62.300 0.103 0.000 1.035 205 V CB -1.219 30.680 31.823 0.128 0.000 0.673 205 V HN 0.961 nan 8.190 nan 0.000 0.457 206 T N 1.130 115.790 114.554 0.177 0.000 2.721 206 T HA -0.275 4.056 4.350 -0.031 0.000 0.268 206 T C 1.993 176.795 174.700 0.170 0.000 1.038 206 T CA 1.814 64.033 62.100 0.198 0.000 1.145 206 T CB -0.502 68.580 68.868 0.358 0.000 0.858 206 T HN 0.569 nan 8.240 nan 0.000 0.459 207 A N 1.970 124.889 122.820 0.166 0.000 2.076 207 A HA -0.164 4.137 4.320 -0.031 0.000 0.220 207 A C 2.216 179.986 177.584 0.310 0.000 1.160 207 A CA 1.241 53.393 52.037 0.191 0.000 0.653 207 A CB -0.593 18.485 19.000 0.130 0.000 0.801 207 A HN 0.481 nan 8.150 nan 0.000 0.455 208 N N -0.114 118.734 118.700 0.246 0.000 2.149 208 N HA -0.150 4.572 4.740 -0.031 0.000 0.188 208 N C 1.546 177.200 175.510 0.240 0.000 1.019 208 N CA 2.219 55.440 53.050 0.285 0.000 0.857 208 N CB -0.029 38.538 38.487 0.133 0.000 0.997 208 N HN 0.627 nan 8.380 nan 0.000 0.426 209 V N -4.214 115.800 119.914 0.167 0.000 3.502 209 V HA 0.590 4.691 4.120 -0.031 0.000 0.288 209 V C 0.638 176.824 176.094 0.154 0.000 1.461 209 V CA 0.221 62.568 62.300 0.079 0.000 1.029 209 V CB 0.579 32.407 31.823 0.007 0.000 0.843 209 V HN 0.078 nan 8.190 nan 0.000 0.438 210 A N 0.155 123.091 122.820 0.193 0.000 3.129 210 A HA 0.877 5.178 4.320 -0.031 0.000 0.282 210 A C 1.405 179.073 177.584 0.140 0.000 0.948 210 A CA 0.464 52.592 52.037 0.153 0.000 1.027 210 A CB 0.326 19.384 19.000 0.095 0.000 1.123 210 A HN 0.770 nan 8.150 nan 0.000 0.485 211 A N -0.038 122.876 122.820 0.156 0.000 1.933 211 A HA -0.090 4.212 4.320 -0.031 0.000 0.218 211 A C 2.247 179.796 177.584 -0.057 0.000 1.175 211 A CA 1.879 53.920 52.037 0.007 0.000 0.628 211 A CB -0.357 18.450 19.000 -0.323 0.000 0.814 211 A HN 0.512 nan 8.150 nan 0.000 0.444 212 R N -0.213 120.239 120.500 -0.080 0.000 2.066 212 R HA -0.095 4.226 4.340 -0.031 0.000 0.232 212 R C 1.875 178.169 176.300 -0.009 0.000 1.131 212 R CA 1.715 57.777 56.100 -0.063 0.000 0.955 212 R CB -1.252 29.016 30.300 -0.054 0.000 0.851 212 R HN 0.756 nan 8.270 nan 0.000 0.432 213 D N -0.219 120.193 120.400 0.019 0.000 2.117 213 D HA -0.118 4.503 4.640 -0.031 0.000 0.197 213 D C 2.007 178.340 176.300 0.054 0.000 0.987 213 D CA 1.452 55.473 54.000 0.036 0.000 0.829 213 D CB -0.136 40.691 40.800 0.046 0.000 0.961 213 D HN 0.239 nan 8.370 nan 0.000 0.460 214 M N 0.755 120.396 119.600 0.068 0.000 2.086 214 M HA -0.075 4.386 4.480 -0.031 0.000 0.261 214 M C 2.398 178.731 176.300 0.055 0.000 1.067 214 M CA 0.739 56.090 55.300 0.086 0.000 1.116 214 M CB -1.135 31.527 32.600 0.104 0.000 1.348 214 M HN -0.064 nan 8.290 nan 0.000 0.407 215 A N 0.153 122.990 122.820 0.028 0.000 1.883 215 A HA -0.215 4.086 4.320 -0.031 0.000 0.217 215 A C 2.313 179.906 177.584 0.014 0.000 1.186 215 A CA 2.972 55.016 52.037 0.011 0.000 0.624 215 A CB -1.255 17.736 19.000 -0.015 0.000 0.822 215 A HN 0.578 nan 8.150 nan 0.000 0.444 216 Q N -0.795 119.012 119.800 0.013 0.000 2.050 216 Q HA -0.088 4.234 4.340 -0.031 0.000 0.202 216 Q C 2.241 178.256 176.000 0.025 0.000 0.980 216 Q CA 2.089 57.900 55.803 0.012 0.000 0.840 216 Q CB -0.801 27.942 28.738 0.008 0.000 0.898 216 Q HN 0.811 nan 8.270 nan 0.000 0.424 217 M N -0.299 119.327 119.600 0.044 0.000 2.108 217 M HA -0.157 4.304 4.480 -0.031 0.000 0.261 217 M C 2.261 178.595 176.300 0.057 0.000 1.066 217 M CA 2.065 57.402 55.300 0.063 0.000 1.107 217 M CB -0.301 32.357 32.600 0.097 0.000 1.356 217 M HN 0.609 nan 8.290 nan 0.000 0.406 218 C N 0.252 119.584 119.300 0.054 0.000 2.450 218 C HA -0.091 4.350 4.460 -0.031 0.000 0.279 218 C C 2.675 177.680 174.990 0.025 0.000 1.335 218 C CA 0.958 60.007 59.018 0.051 0.000 1.749 218 C CB -1.001 26.769 27.740 0.050 0.000 1.963 218 C HN 0.592 nan 8.230 nan 0.000 0.501 219 K N 0.856 121.265 120.400 0.015 0.000 2.001 219 K HA -0.105 4.196 4.320 -0.031 0.000 0.208 219 K C 1.944 178.537 176.600 -0.011 0.000 1.048 219 K CA 1.308 57.598 56.287 0.004 0.000 0.932 219 K CB -0.275 32.228 32.500 0.005 0.000 0.715 219 K HN 0.424 nan 8.250 nan 0.000 0.437 220 L N 0.683 121.903 121.223 -0.006 0.000 2.012 220 L HA -0.226 4.095 4.340 -0.031 0.000 0.210 220 L C 2.663 179.419 176.870 -0.189 0.000 1.073 220 L CA 1.446 56.278 54.840 -0.015 0.000 0.748 220 L CB -0.593 41.471 42.059 0.009 0.000 0.891 220 L HN 0.316 nan 8.230 nan 0.000 0.431 221 A N -0.070 122.638 122.820 -0.186 0.000 1.883 221 A HA -0.206 4.095 4.320 -0.031 0.000 0.217 221 A C 2.500 179.886 177.584 -0.331 0.000 1.186 221 A CA 1.878 53.710 52.037 -0.342 0.000 0.624 221 A CB -0.802 18.242 19.000 0.074 0.000 0.822 221 A HN 0.422 nan 8.150 nan 0.000 0.444 222 A N -0.421 122.327 122.820 -0.121 0.000 2.015 222 A HA -0.119 4.182 4.320 -0.031 0.000 0.219 222 A C 1.784 179.292 177.584 -0.126 0.000 1.163 222 A CA 1.530 53.531 52.037 -0.060 0.000 0.646 222 A CB -0.416 18.585 19.000 0.002 0.000 0.806 222 A HN 0.655 nan 8.150 nan 0.000 0.448 223 E N -1.572 118.510 120.200 -0.197 0.000 2.478 223 E HA 0.255 4.586 4.350 -0.031 0.000 0.194 223 E C 1.073 177.350 176.600 -0.538 0.000 1.045 223 E CA 0.262 56.507 56.400 -0.259 0.000 0.868 223 E CB -0.051 29.588 29.700 -0.102 0.000 0.885 223 E HN 0.715 nan 8.360 nan 0.000 0.505 224 G N 1.875 110.291 108.800 -0.641 0.000 2.136 224 G HA2 -0.237 3.705 3.960 -0.031 0.000 0.242 224 G HA3 -0.237 3.705 3.960 -0.031 0.000 0.242 224 G C -0.092 174.331 174.900 -0.796 0.000 0.989 224 G CA -0.180 44.468 45.100 -0.755 0.000 0.682 224 G HN 0.367 nan 8.290 nan 0.000 0.522 225 H N 0.044 118.809 119.070 -0.509 0.000 2.680 225 H HA 0.396 4.949 4.556 -0.006 0.000 0.224 225 H C 1.167 176.340 175.328 -0.258 0.000 1.866 225 H CA -0.749 55.139 56.048 -0.266 0.000 1.302 225 H CB -0.437 29.232 29.762 -0.155 0.000 1.709 225 H HN 0.316 nan 8.280 nan 0.000 0.537 226 F N 0.839 120.841 119.950 0.086 0.000 2.259 226 F HA -0.084 4.429 4.527 -0.024 0.000 0.298 226 F C 2.510 178.352 175.800 0.070 0.000 1.088 226 F CA 0.892 58.931 58.000 0.065 0.000 1.358 226 F CB -0.242 38.780 39.000 0.036 0.000 1.040 226 F HN 0.460 nan 8.300 nan 0.000 0.505 227 A N 0.109 123.063 122.820 0.223 0.000 1.902 227 A HA -0.187 4.115 4.320 -0.031 0.000 0.217 227 A C 2.149 179.797 177.584 0.107 0.000 1.181 227 A CA 1.725 53.849 52.037 0.146 0.000 0.623 227 A CB -0.739 18.329 19.000 0.114 0.000 0.818 227 A HN 0.407 nan 8.150 nan 0.000 0.443 228 E N -0.209 120.044 120.200 0.088 0.000 2.058 228 E HA -0.155 4.176 4.350 -0.031 0.000 0.194 228 E C 2.333 178.972 176.600 0.064 0.000 0.997 228 E CA 1.023 57.454 56.400 0.052 0.000 0.801 228 E CB -0.328 29.380 29.700 0.014 0.000 0.746 228 E HN 0.613 nan 8.360 nan 0.000 0.450 229 A N 1.537 124.407 122.820 0.083 0.000 1.940 229 A HA -0.204 4.097 4.320 -0.031 0.000 0.219 229 A C 2.061 179.719 177.584 0.124 0.000 1.176 229 A CA 1.271 53.367 52.037 0.098 0.000 0.631 229 A CB -0.411 18.655 19.000 0.109 0.000 0.814 229 A HN 0.086 nan 8.150 nan 0.000 0.446 230 R N -0.684 119.900 120.500 0.139 0.000 2.115 230 R HA -0.069 4.252 4.340 -0.031 0.000 0.230 230 R C 1.989 178.350 176.300 0.102 0.000 1.111 230 R CA 1.305 57.482 56.100 0.129 0.000 0.976 230 R CB -0.508 29.866 30.300 0.124 0.000 0.870 230 R HN 0.430 nan 8.270 nan 0.000 0.445 231 V N 1.446 121.409 119.914 0.083 0.000 2.332 231 V HA -0.257 3.844 4.120 -0.031 0.000 0.248 231 V C 2.236 178.370 176.094 0.067 0.000 1.055 231 V CA 1.753 64.092 62.300 0.064 0.000 1.038 231 V CB -0.374 31.475 31.823 0.044 0.000 0.651 231 V HN 0.271 nan 8.190 nan 0.000 0.450 232 I N 0.076 120.688 120.570 0.070 0.000 2.202 232 I HA -0.238 3.914 4.170 -0.031 0.000 0.242 232 I C 2.486 178.657 176.117 0.091 0.000 1.091 232 I CA 1.780 63.122 61.300 0.070 0.000 1.368 232 I CB -0.649 37.392 38.000 0.069 0.000 1.058 232 I HN 0.403 nan 8.210 nan 0.000 0.410 233 N N 0.595 119.370 118.700 0.126 0.000 2.094 233 N HA -0.247 4.474 4.740 -0.031 0.000 0.191 233 N C 1.929 177.515 175.510 0.127 0.000 1.023 233 N CA 1.360 54.513 53.050 0.172 0.000 0.857 233 N CB 0.110 38.712 38.487 0.191 0.000 1.013 233 N HN 0.357 nan 8.380 nan 0.000 0.426 234 Q N 0.642 120.511 119.800 0.115 0.000 2.167 234 Q HA -0.114 4.208 4.340 -0.031 0.000 0.202 234 Q C 2.007 178.112 176.000 0.175 0.000 0.970 234 Q CA 0.841 56.716 55.803 0.121 0.000 0.855 234 Q CB -0.302 28.503 28.738 0.112 0.000 0.911 234 Q HN 0.419 nan 8.270 nan 0.000 0.438 235 R N 0.284 120.873 120.500 0.149 0.000 2.120 235 R HA -0.039 4.283 4.340 -0.031 0.000 0.234 235 R C 1.921 178.326 176.300 0.175 0.000 1.123 235 R CA 0.809 57.019 56.100 0.183 0.000 0.975 235 R CB 0.018 30.353 30.300 0.059 0.000 0.866 235 R HN 0.191 nan 8.270 nan 0.000 0.446 236 L N -0.122 121.099 121.223 -0.004 0.000 2.529 236 L HA 0.065 4.387 4.340 -0.031 0.000 0.223 236 L C 2.079 178.677 176.870 -0.453 0.000 1.113 236 L CA -0.209 54.487 54.840 -0.239 0.000 0.861 236 L CB -0.085 41.749 42.059 -0.374 0.000 1.012 236 L HN 0.238 nan 8.230 nan 0.000 0.461 237 M N 1.356 120.833 119.600 -0.204 0.000 2.117 237 M HA -0.068 4.394 4.480 -0.031 0.000 0.262 237 M C -0.785 175.467 176.300 -0.080 0.000 1.065 237 M CA 2.111 57.369 55.300 -0.069 0.000 1.114 237 M CB -1.075 31.549 32.600 0.040 0.000 1.361 237 M HN -0.077 nan 8.290 nan 0.000 0.408 238 P HA -0.146 nan 4.420 nan 0.000 0.216 238 P C 1.745 179.015 177.300 -0.049 0.000 1.150 238 P CA 1.399 64.406 63.100 -0.154 0.000 0.837 238 P CB -0.241 31.262 31.700 -0.327 0.000 0.786 239 L N -1.765 119.417 121.223 -0.068 0.000 2.056 239 L HA -0.193 4.128 4.340 -0.031 0.000 0.207 239 L C 2.670 179.606 176.870 0.110 0.000 1.078 239 L CA 1.411 56.248 54.840 -0.003 0.000 0.749 239 L CB -1.094 40.945 42.059 -0.032 0.000 0.901 239 L HN 0.108 nan 8.230 nan 0.000 0.433 240 H N -0.070 119.067 119.070 0.112 0.000 2.353 240 H HA -0.168 4.369 4.556 -0.032 0.000 0.298 240 H C 2.000 177.471 175.328 0.239 0.000 1.103 240 H CA 1.758 57.907 56.048 0.168 0.000 1.293 240 H CB -0.510 29.317 29.762 0.109 0.000 1.372 240 H HN 0.489 nan 8.280 nan 0.000 0.501 241 N N -0.012 118.853 118.700 0.275 0.000 2.197 241 N HA -0.068 4.653 4.740 -0.031 0.000 0.184 241 N C 1.600 177.260 175.510 0.249 0.000 1.030 241 N CA 0.382 53.569 53.050 0.227 0.000 0.851 241 N CB 0.296 38.852 38.487 0.115 0.000 1.003 241 N HN 0.030 nan 8.380 nan 0.000 0.430 242 K N 1.025 121.511 120.400 0.144 0.000 2.418 242 K HA 0.108 4.409 4.320 -0.031 0.000 0.195 242 K C 1.334 177.961 176.600 0.045 0.000 1.035 242 K CA 0.237 56.575 56.287 0.085 0.000 1.003 242 K CB -0.095 32.425 32.500 0.034 0.000 0.793 242 K HN 0.295 nan 8.250 nan 0.000 0.494 243 L N -0.070 121.166 121.223 0.023 0.000 2.622 243 L HA -0.012 4.309 4.340 -0.031 0.000 0.233 243 L C 0.511 177.040 176.870 -0.569 0.000 1.156 243 L CA 0.664 55.366 54.840 -0.230 0.000 0.866 243 L CB -0.226 41.668 42.059 -0.275 0.000 0.980 243 L HN 0.012 nan 8.230 nan 0.000 0.448 244 F N -3.071 116.902 119.950 0.039 0.000 2.764 244 F HA 0.131 4.639 4.527 -0.032 0.000 0.310 244 F C 1.439 177.248 175.800 0.014 0.000 1.124 244 F CA -0.106 57.911 58.000 0.028 0.000 1.252 244 F CB 0.097 39.115 39.000 0.031 0.000 1.010 244 F HN -0.280 nan 8.300 nan 0.000 0.518 245 V N -0.016 119.953 119.914 0.093 0.000 2.490 245 V HA -0.118 3.983 4.120 -0.031 0.000 0.250 245 V C 0.848 176.960 176.094 0.029 0.000 1.061 245 V CA 1.944 64.275 62.300 0.051 0.000 1.064 245 V CB -0.030 31.796 31.823 0.006 0.000 0.670 245 V HN 0.292 nan 8.190 nan 0.000 0.461 246 E N -0.733 119.473 120.200 0.009 0.000 2.359 246 E HA 0.409 4.740 4.350 -0.031 0.000 0.266 246 E C -2.734 173.877 176.600 0.019 0.000 0.920 246 E CA -2.478 53.925 56.400 0.004 0.000 0.788 246 E CB 1.759 31.442 29.700 -0.030 0.000 1.279 246 E HN 0.081 nan 8.360 nan 0.000 0.438 247 P HA -0.076 nan 4.420 nan 0.000 0.263 247 P C -0.694 176.614 177.300 0.013 0.000 1.195 247 P CA 0.216 63.347 63.100 0.050 0.000 0.762 247 P CB 0.246 31.968 31.700 0.038 0.000 0.799 248 N N 5.105 123.819 118.700 0.024 0.000 2.412 248 N HA -0.023 4.699 4.740 -0.031 0.000 0.254 248 N C -1.585 173.921 175.510 -0.006 0.000 1.232 248 N CA -0.851 52.162 53.050 -0.062 0.000 0.880 248 N CB 0.496 38.973 38.487 -0.017 0.000 1.076 248 N HN 0.264 nan 8.380 nan 0.000 0.458 249 P HA 0.189 nan 4.420 nan 0.000 0.254 249 P C 1.011 178.289 177.300 -0.036 0.000 1.620 249 P CA -0.050 63.018 63.100 -0.054 0.000 1.050 249 P CB 0.055 31.737 31.700 -0.030 0.000 1.539 250 I N 1.180 121.733 120.570 -0.028 0.000 2.127 250 I HA -0.162 3.989 4.170 -0.031 0.000 0.241 250 I C -0.570 175.559 176.117 0.021 0.000 1.075 250 I CA 1.748 63.047 61.300 -0.001 0.000 1.334 250 I CB -1.875 36.119 38.000 -0.010 0.000 1.040 250 I HN 0.080 nan 8.210 nan 0.000 0.405 251 P HA -0.121 nan 4.420 nan 0.000 0.216 251 P C 1.975 179.318 177.300 0.071 0.000 1.153 251 P CA 1.005 64.115 63.100 0.016 0.000 0.844 251 P CB 0.059 31.716 31.700 -0.071 0.000 0.787 252 V N -0.072 119.827 119.914 -0.024 0.000 2.548 252 V HA -0.194 3.908 4.120 -0.031 0.000 0.249 252 V C 2.074 178.175 176.094 0.011 0.000 1.055 252 V CA 1.827 64.117 62.300 -0.016 0.000 1.065 252 V CB -0.805 30.976 31.823 -0.070 0.000 0.681 252 V HN 0.028 nan 8.190 nan 0.000 0.462 253 K N -1.333 119.082 120.400 0.025 0.000 2.057 253 K HA -0.228 4.073 4.320 -0.031 0.000 0.206 253 K C 1.848 178.468 176.600 0.033 0.000 1.050 253 K CA 2.007 58.305 56.287 0.019 0.000 0.935 253 K CB -0.339 32.175 32.500 0.024 0.000 0.715 253 K HN 0.690 nan 8.250 nan 0.000 0.439 254 W N 1.490 122.758 121.300 -0.053 0.000 2.358 254 W HA -0.209 4.432 4.660 -0.031 0.000 0.303 254 W C 2.119 178.608 176.519 -0.050 0.000 1.208 254 W CA 2.103 59.420 57.345 -0.047 0.000 1.274 254 W CB -0.284 29.150 29.460 -0.043 0.000 1.138 254 W HN 0.074 nan 8.180 nan 0.000 0.515 255 A N -0.289 122.560 122.820 0.049 0.000 1.883 255 A HA -0.266 4.036 4.320 -0.031 0.000 0.217 255 A C 2.002 179.420 177.584 -0.277 0.000 1.186 255 A CA 2.015 53.971 52.037 -0.135 0.000 0.624 255 A CB -1.559 17.467 19.000 0.043 0.000 0.822 255 A HN 0.424 nan 8.150 nan 0.000 0.444 256 C N -0.729 118.456 119.300 -0.192 0.000 2.398 256 C HA -0.124 4.317 4.460 -0.031 0.000 0.276 256 C C 2.735 177.559 174.990 -0.276 0.000 1.222 256 C CA 1.493 60.383 59.018 -0.212 0.000 1.746 256 C CB -1.022 26.633 27.740 -0.143 0.000 2.039 256 C HN 0.735 nan 8.230 nan 0.000 0.470 257 K N 0.796 121.003 120.400 -0.320 0.000 2.026 257 K HA -0.210 4.091 4.320 -0.031 0.000 0.208 257 K C 2.008 178.349 176.600 -0.432 0.000 1.048 257 K CA 1.876 57.959 56.287 -0.339 0.000 0.929 257 K CB -0.243 32.053 32.500 -0.339 0.000 0.713 257 K HN 0.359 nan 8.250 nan 0.000 0.439 258 E N 0.944 120.729 120.200 -0.692 0.000 2.118 258 E HA -0.141 4.190 4.350 -0.031 0.000 0.195 258 E C 1.630 178.004 176.600 -0.376 0.000 0.992 258 E CA 1.243 57.238 56.400 -0.675 0.000 0.804 258 E CB -0.103 28.931 29.700 -1.110 0.000 0.741 258 E HN 0.385 nan 8.360 nan 0.000 0.458 259 L N -1.192 119.833 121.223 -0.330 0.000 2.599 259 L HA 0.215 4.536 4.340 -0.031 0.000 0.230 259 L C 1.406 178.146 176.870 -0.218 0.000 1.141 259 L CA 0.371 55.068 54.840 -0.239 0.000 0.877 259 L CB -0.181 41.736 42.059 -0.236 0.000 1.009 259 L HN 0.423 nan 8.230 nan 0.000 0.447 260 G N 0.072 108.739 108.800 -0.221 0.000 2.148 260 G HA2 -0.299 3.642 3.960 -0.031 0.000 0.254 260 G HA3 -0.299 3.642 3.960 -0.031 0.000 0.254 260 G C 0.796 175.587 174.900 -0.182 0.000 0.981 260 G CA 0.389 45.383 45.100 -0.177 0.000 0.670 260 G HN 0.345 nan 8.290 nan 0.000 0.528 261 L N -0.497 120.589 121.223 -0.229 0.000 2.270 261 L HA 0.296 4.617 4.340 -0.031 0.000 0.210 261 L C 1.533 178.302 176.870 -0.168 0.000 1.104 261 L CA 1.356 56.048 54.840 -0.247 0.000 0.804 261 L CB 0.044 41.886 42.059 -0.362 0.000 0.937 261 L HN 0.522 nan 8.230 nan 0.000 0.450 262 V N -5.574 114.249 119.914 -0.151 0.000 2.962 262 V HA 0.693 4.794 4.120 -0.031 0.000 0.313 262 V C 0.607 176.639 176.094 -0.102 0.000 1.099 262 V CA -0.384 61.852 62.300 -0.107 0.000 0.971 262 V CB 1.571 33.340 31.823 -0.090 0.000 1.028 262 V HN -0.071 nan 8.190 nan 0.000 0.430 263 A N 2.266 125.042 122.820 -0.073 0.000 1.929 263 A HA 0.346 4.647 4.320 -0.031 0.000 0.216 263 A C 1.315 178.864 177.584 -0.059 0.000 1.176 263 A CA 1.688 53.688 52.037 -0.062 0.000 0.628 263 A CB -0.454 18.520 19.000 -0.043 0.000 0.816 263 A HN 1.796 nan 8.150 nan 0.000 0.444 264 T N -2.705 111.819 114.554 -0.050 0.000 2.896 264 T HA 0.454 4.786 4.350 -0.031 0.000 0.297 264 T C -0.817 173.864 174.700 -0.031 0.000 1.108 264 T CA 0.043 62.122 62.100 -0.035 0.000 1.004 264 T CB 1.896 70.755 68.868 -0.015 0.000 1.159 264 T HN 0.154 nan 8.240 nan 0.000 0.499 265 D N 0.391 120.786 120.400 -0.007 0.000 2.427 265 D HA 0.155 4.776 4.640 -0.031 0.000 0.224 265 D C 0.242 176.562 176.300 0.033 0.000 1.157 265 D CA -0.284 53.728 54.000 0.020 0.000 0.828 265 D CB -0.493 40.355 40.800 0.079 0.000 0.974 265 D HN 0.520 nan 8.370 nan 0.000 0.498 266 T N 0.983 115.547 114.554 0.017 0.000 2.946 266 T HA 0.293 4.624 4.350 -0.031 0.000 0.311 266 T C 0.334 175.040 174.700 0.010 0.000 1.063 266 T CA 0.195 62.304 62.100 0.015 0.000 1.139 266 T CB 0.650 69.522 68.868 0.007 0.000 0.994 266 T HN 0.094 nan 8.240 nan 0.000 0.547 267 L N 2.089 123.318 121.223 0.010 0.000 2.257 267 L HA 0.632 4.953 4.340 -0.031 0.000 0.257 267 L C 0.354 177.224 176.870 0.001 0.000 1.033 267 L CA -1.191 53.651 54.840 0.003 0.000 0.835 267 L CB 1.451 43.513 42.059 0.005 0.000 1.398 267 L HN 0.398 nan 8.230 nan 0.000 0.429 268 R N 0.415 120.913 120.500 -0.004 0.000 2.407 268 R HA 0.580 4.902 4.340 -0.031 0.000 0.303 268 R C -1.059 175.238 176.300 -0.006 0.000 0.981 268 R CA -0.878 55.219 56.100 -0.005 0.000 0.905 268 R CB 1.199 31.494 30.300 -0.007 0.000 1.099 268 R HN 0.413 nan 8.270 nan 0.000 0.459 269 L N 4.423 125.643 121.223 -0.004 0.000 2.525 269 L HA 0.023 4.345 4.340 -0.031 0.000 0.278 269 L C -0.958 175.906 176.870 -0.010 0.000 1.218 269 L CA -0.770 54.066 54.840 -0.006 0.000 0.878 269 L CB 0.388 42.445 42.059 -0.004 0.000 1.127 269 L HN 0.493 nan 8.230 nan 0.000 0.492 270 P HA 0.051 nan 4.420 nan 0.000 0.257 270 P C -0.038 177.259 177.300 -0.006 0.000 1.281 270 P CA 0.076 63.171 63.100 -0.008 0.000 0.826 270 P CB 0.410 32.104 31.700 -0.009 0.000 1.237 271 M N 1.158 120.754 119.600 -0.006 0.000 2.228 271 M HA 0.182 4.643 4.480 -0.031 0.000 0.351 271 M C 0.891 177.190 176.300 -0.002 0.000 1.233 271 M CA 0.642 55.940 55.300 -0.003 0.000 1.129 271 M CB 0.302 32.900 32.600 -0.004 0.000 1.604 271 M HN -0.010 nan 8.290 nan 0.000 0.457 272 T N 0.977 115.530 114.554 -0.002 0.000 2.916 272 T HA 0.770 5.101 4.350 -0.031 0.000 0.292 272 T C -2.784 171.915 174.700 -0.001 0.000 1.064 272 T CA -2.002 60.097 62.100 -0.001 0.000 1.011 272 T CB 1.478 70.344 68.868 -0.004 0.000 1.152 272 T HN 0.300 nan 8.240 nan 0.000 0.510 273 P HA 0.222 nan 4.420 nan 0.000 0.267 273 P C 0.100 177.387 177.300 -0.022 0.000 1.200 273 P CA -0.547 62.556 63.100 0.005 0.000 0.772 273 P CB 0.246 31.951 31.700 0.009 0.000 0.855 274 I N 1.882 122.431 120.570 -0.035 0.000 2.815 274 I HA -0.029 4.122 4.170 -0.031 0.000 0.291 274 I C 0.839 176.873 176.117 -0.138 0.000 1.209 274 I CA 0.307 61.541 61.300 -0.110 0.000 1.431 274 I CB 0.540 38.417 38.000 -0.204 0.000 1.351 274 I HN 0.451 nan 8.210 nan 0.000 0.585 275 T N 2.230 116.700 114.554 -0.140 0.000 2.828 275 T HA 0.128 4.459 4.350 -0.031 0.000 0.290 275 T C 0.872 175.463 174.700 -0.182 0.000 1.019 275 T CA -0.611 61.413 62.100 -0.126 0.000 1.031 275 T CB 1.015 69.828 68.868 -0.091 0.000 1.001 275 T HN 0.598 nan 8.240 nan 0.000 0.531 276 D N 0.666 120.982 120.400 -0.139 0.000 2.123 276 D HA -0.130 4.491 4.640 -0.031 0.000 0.196 276 D C 2.217 178.417 176.300 -0.166 0.000 0.992 276 D CA 1.687 55.598 54.000 -0.149 0.000 0.833 276 D CB -0.637 40.110 40.800 -0.088 0.000 0.954 276 D HN 0.622 nan 8.370 nan 0.000 0.455 277 S N -0.146 115.477 115.700 -0.128 0.000 2.368 277 S HA -0.100 4.351 4.470 -0.031 0.000 0.225 277 S C 2.148 176.657 174.600 -0.152 0.000 1.030 277 S CA 1.818 59.949 58.200 -0.114 0.000 0.999 277 S CB -0.570 62.583 63.200 -0.078 0.000 0.844 277 S HN 0.315 nan 8.310 nan 0.000 0.459 278 G N 1.197 109.889 108.800 -0.180 0.000 2.440 278 G HA2 -0.205 3.737 3.960 -0.031 0.000 0.218 278 G HA3 -0.205 3.737 3.960 -0.031 0.000 0.218 278 G C 1.617 176.296 174.900 -0.368 0.000 1.154 278 G CA 0.660 45.630 45.100 -0.217 0.000 0.767 278 G HN 0.519 nan 8.290 nan 0.000 0.552 279 R N -0.051 120.117 120.500 -0.554 0.000 2.096 279 R HA -0.091 4.230 4.340 -0.031 0.000 0.240 279 R C 2.591 178.559 176.300 -0.554 0.000 1.139 279 R CA 1.521 57.038 56.100 -0.972 0.000 0.952 279 R CB -0.112 29.683 30.300 -0.842 0.000 0.854 279 R HN 0.251 nan 8.270 nan 0.000 0.436 280 E N -0.435 119.595 120.200 -0.284 0.000 2.106 280 E HA -0.103 4.229 4.350 -0.031 0.000 0.192 280 E C 2.026 178.574 176.600 -0.086 0.000 0.984 280 E CA 1.350 57.672 56.400 -0.130 0.000 0.806 280 E CB -0.383 29.265 29.700 -0.087 0.000 0.750 280 E HN 0.297 nan 8.360 nan 0.000 0.458 281 T N 1.185 115.675 114.554 -0.107 0.000 2.708 281 T HA -0.099 4.233 4.350 -0.031 0.000 0.266 281 T C 2.106 176.788 174.700 -0.031 0.000 1.037 281 T CA 1.391 63.454 62.100 -0.060 0.000 1.146 281 T CB -0.210 68.619 68.868 -0.065 0.000 0.865 281 T HN -0.023 nan 8.240 nan 0.000 0.435 282 V N 1.326 121.205 119.914 -0.057 0.000 2.453 282 V HA -0.089 4.012 4.120 -0.031 0.000 0.247 282 V C 2.570 178.763 176.094 0.165 0.000 1.048 282 V CA 1.537 63.869 62.300 0.054 0.000 1.049 282 V CB -0.614 31.266 31.823 0.096 0.000 0.672 282 V HN 0.362 nan 8.190 nan 0.000 0.457 283 R N 0.735 121.344 120.500 0.183 0.000 2.083 283 R HA -0.205 4.117 4.340 -0.031 0.000 0.237 283 R C 2.286 178.663 176.300 0.128 0.000 1.137 283 R CA 1.928 58.169 56.100 0.236 0.000 0.951 283 R CB -0.512 29.924 30.300 0.227 0.000 0.851 283 R HN 0.453 nan 8.270 nan 0.000 0.434 284 A N 0.694 123.562 122.820 0.080 0.000 1.908 284 A HA -0.120 4.181 4.320 -0.031 0.000 0.218 284 A C 2.390 180.025 177.584 0.085 0.000 1.181 284 A CA 1.773 53.852 52.037 0.070 0.000 0.627 284 A CB -0.827 18.198 19.000 0.042 0.000 0.818 284 A HN 0.589 nan 8.150 nan 0.000 0.445 285 A N -0.380 122.480 122.820 0.066 0.000 1.933 285 A HA -0.020 4.281 4.320 -0.031 0.000 0.218 285 A C 2.159 179.798 177.584 0.092 0.000 1.175 285 A CA 1.473 53.543 52.037 0.055 0.000 0.628 285 A CB -0.566 18.450 19.000 0.027 0.000 0.814 285 A HN 0.474 nan 8.150 nan 0.000 0.444 286 L N -0.680 120.601 121.223 0.097 0.000 2.056 286 L HA -0.179 4.142 4.340 -0.031 0.000 0.207 286 L C 2.801 179.718 176.870 0.078 0.000 1.078 286 L CA 1.709 56.599 54.840 0.082 0.000 0.749 286 L CB -0.491 41.616 42.059 0.080 0.000 0.901 286 L HN 0.395 nan 8.230 nan 0.000 0.433 287 K N -1.082 119.370 120.400 0.088 0.000 2.026 287 K HA -0.245 4.056 4.320 -0.031 0.000 0.208 287 K C 2.299 178.945 176.600 0.076 0.000 1.048 287 K CA 1.585 57.914 56.287 0.069 0.000 0.929 287 K CB -0.704 31.838 32.500 0.069 0.000 0.713 287 K HN 0.518 nan 8.250 nan 0.000 0.439 288 H N -0.268 118.810 119.070 0.013 0.000 2.390 288 H HA -0.022 4.516 4.556 -0.030 0.000 0.298 288 H C 1.762 177.090 175.328 0.000 0.000 1.106 288 H CA 1.941 57.993 56.048 0.007 0.000 1.297 288 H CB -0.313 29.452 29.762 0.006 0.000 1.375 288 H HN 0.403 nan 8.280 nan 0.000 0.509 289 A N -0.169 122.747 122.820 0.160 0.000 2.206 289 A HA 0.181 4.483 4.320 -0.031 0.000 0.211 289 A C 1.835 179.431 177.584 0.020 0.000 1.158 289 A CA 1.060 53.149 52.037 0.086 0.000 0.761 289 A CB -0.602 18.441 19.000 0.072 0.000 0.801 289 A HN 0.658 nan 8.150 nan 0.000 0.473 290 G N -1.137 107.666 108.800 0.005 0.000 2.198 290 G HA2 -0.246 3.695 3.960 -0.031 0.000 0.257 290 G HA3 -0.246 3.695 3.960 -0.031 0.000 0.257 290 G C 0.530 175.432 174.900 0.004 0.000 1.042 290 G CA 0.558 45.654 45.100 -0.007 0.000 0.791 290 G HN 0.512 nan 8.290 nan 0.000 0.502 291 L N -1.772 119.459 121.223 0.013 0.000 2.556 291 L HA 0.426 4.747 4.340 -0.031 0.000 0.226 291 L C 1.292 178.158 176.870 -0.008 0.000 1.089 291 L CA 0.213 55.057 54.840 0.006 0.000 0.864 291 L CB 0.166 42.232 42.059 0.012 0.000 1.067 291 L HN 0.267 nan 8.230 nan 0.000 0.477 292 L N 0.000 121.224 121.223 0.002 0.000 2.949 292 L HA 0.000 4.321 4.340 -0.031 0.000 0.249 292 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 292 L CB 0.000 42.065 42.059 0.010 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502