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 3m5h_1_A DATA FIRST_RESID 10 DATA SEQUENCE GDKICLGHHA VANGTKVNTL TERGIEVVNA TETVETTNIK KIcTQGKRPT DATA SEQUENCE DLGQcGLLGT LIGPPQcDQF LEFSSDLIIE RREGTDIcYP GRFTNEESLR DATA SEQUENCE QILRRSGGIG KESMGFTYSG IRTNGATSAc TRSXGSSFYA EMKWLLSNNA DATA SEQUENCE AFPQMTKAYR NPRNKPALII WGVHHSESVS EQTKLYGSGN KLITVRSSKY DATA SEQUENCE QQSFTPNPGA RXXXXXXXXR IDFHWLLLDP NDTVTFTFNG AFIAPDRTSF DATA SEQUENCE FRXGESLGVQ SDAPLDScRG DcFHSGGTIV SSLPFQNINS RTVGKcPRYV DATA SEQUENCE KQKSLLLATG MRNVPEK 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 10 G C 0.000 174.900 174.900 -0.000 0.000 0.946 10 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 11 D N 1.628 122.028 120.400 -0.000 0.000 2.264 11 D HA 0.565 5.204 4.640 -0.002 0.000 0.249 11 D C 0.146 176.446 176.300 -0.000 0.000 1.070 11 D CA 0.169 54.169 54.000 -0.000 0.000 0.912 11 D CB 1.638 42.438 40.800 -0.000 0.000 1.193 11 D HN 0.711 nan 8.370 nan 0.000 0.427 12 K N -0.163 120.237 120.400 -0.000 0.000 2.546 12 K HA 0.635 4.954 4.320 -0.002 0.000 0.264 12 K C -1.507 175.093 176.600 0.000 0.000 0.937 12 K CA -0.885 55.403 56.287 0.000 0.000 0.833 12 K CB 1.771 34.271 32.500 0.000 0.000 1.378 12 K HN 0.386 nan 8.250 nan 0.000 0.432 13 I N 2.044 122.615 120.570 0.001 0.000 2.474 13 I HA 0.474 4.643 4.170 -0.002 0.000 0.294 13 I C -1.293 174.825 176.117 0.002 0.000 1.005 13 I CA -0.641 60.659 61.300 0.001 0.000 1.113 13 I CB 1.363 39.364 38.000 0.001 0.000 1.289 13 I HN 0.851 nan 8.210 nan 0.000 0.436 14 C N 6.965 126.266 119.300 0.001 0.000 2.507 14 C HA 0.621 5.080 4.460 -0.002 0.000 0.319 14 C C -0.391 174.602 174.990 0.005 0.000 1.208 14 C CA -0.746 58.273 59.018 0.003 0.000 1.619 14 C CB 1.200 28.940 27.740 -0.000 0.000 2.230 14 C HN 0.516 nan 8.230 nan 0.000 0.492 15 L N 2.654 123.883 121.223 0.011 0.000 2.309 15 L HA 0.854 5.193 4.340 -0.002 0.000 0.282 15 L C 0.691 177.580 176.870 0.032 0.000 1.036 15 L CA 0.786 55.637 54.840 0.018 0.000 0.806 15 L CB 1.331 43.401 42.059 0.020 0.000 1.220 15 L HN 0.995 nan 8.230 nan 0.000 0.429 16 G N 0.203 109.024 108.800 0.035 0.000 2.663 16 G HA2 0.644 4.603 3.960 -0.002 0.000 0.299 16 G HA3 0.644 4.603 3.960 -0.002 0.000 0.299 16 G C -1.847 173.096 174.900 0.073 0.000 1.372 16 G CA -0.513 44.611 45.100 0.041 0.000 0.781 16 G HN 0.749 nan 8.290 nan 0.000 0.491 17 H N -2.173 116.894 119.070 -0.006 0.000 2.949 17 H HA 0.717 5.271 4.556 -0.002 0.000 0.356 17 H C -0.006 175.355 175.328 0.054 0.000 1.212 17 H CA -0.898 55.134 56.048 -0.027 0.000 1.136 17 H CB 0.909 30.646 29.762 -0.041 0.000 1.869 17 H HN 0.862 nan 8.280 nan 0.000 0.556 18 H N 0.590 119.706 119.070 0.076 0.000 2.603 18 H HA 0.766 5.322 4.556 0.000 0.000 0.370 18 H C -0.876 174.474 175.328 0.036 0.000 1.225 18 H CA -0.704 55.353 56.048 0.015 0.000 1.410 18 H CB 0.921 30.703 29.762 0.033 0.000 1.495 18 H HN 0.837 nan 8.280 nan 0.000 0.602 19 A N 1.154 124.033 122.820 0.098 0.000 2.602 19 A HA 0.546 4.865 4.320 -0.002 0.000 0.290 19 A C -0.788 176.749 177.584 -0.079 0.000 1.114 19 A CA -0.206 51.836 52.037 0.007 0.000 0.683 19 A CB 1.514 20.524 19.000 0.018 0.000 1.281 19 A HN 0.903 nan 8.150 nan 0.000 0.416 20 V N -2.652 117.220 119.914 -0.069 0.000 3.074 20 V HA 0.855 4.974 4.120 -0.002 0.000 0.314 20 V C 1.016 177.089 176.094 -0.034 0.000 1.117 20 V CA 0.001 62.262 62.300 -0.064 0.000 1.014 20 V CB 0.973 32.746 31.823 -0.083 0.000 1.057 20 V HN 2.022 nan 8.190 nan 0.000 0.438 21 A N 1.802 124.605 122.820 -0.028 0.000 1.877 21 A HA 0.017 4.336 4.320 -0.002 0.000 0.216 21 A C 0.969 178.544 177.584 -0.015 0.000 1.186 21 A CA 1.711 53.737 52.037 -0.018 0.000 0.620 21 A CB -0.729 18.261 19.000 -0.016 0.000 0.822 21 A HN 1.147 nan 8.150 nan 0.000 0.443 22 N N -0.391 118.298 118.700 -0.017 0.000 2.483 22 N HA 0.437 5.176 4.740 -0.002 0.000 0.267 22 N C 0.024 175.524 175.510 -0.017 0.000 0.998 22 N CA 0.124 53.166 53.050 -0.014 0.000 0.918 22 N CB 1.713 40.193 38.487 -0.011 0.000 1.215 22 N HN 0.175 nan 8.380 nan 0.000 0.500 23 G N 0.879 109.671 108.800 -0.012 0.000 2.543 23 G HA2 0.488 4.447 3.960 -0.002 0.000 0.267 23 G HA3 0.488 4.447 3.960 -0.002 0.000 0.267 23 G C -0.699 174.196 174.900 -0.008 0.000 1.406 23 G CA -0.282 44.810 45.100 -0.013 0.000 1.048 23 G HN 0.461 nan 8.290 nan 0.000 0.548 24 T N 0.819 115.370 114.554 -0.005 0.000 2.812 24 T HA 0.399 4.748 4.350 -0.002 0.000 0.282 24 T C -0.377 174.323 174.700 -0.000 0.000 0.990 24 T CA -0.598 61.500 62.100 -0.003 0.000 0.960 24 T CB 1.589 70.455 68.868 -0.003 0.000 0.948 24 T HN 0.359 nan 8.240 nan 0.000 0.438 25 K N 2.399 122.798 120.400 -0.001 0.000 2.368 25 K HA 0.497 4.816 4.320 -0.002 0.000 0.282 25 K C 0.212 176.811 176.600 -0.001 0.000 1.035 25 K CA -0.521 55.766 56.287 -0.001 0.000 0.973 25 K CB 0.629 33.128 32.500 -0.002 0.000 0.957 25 K HN 0.507 nan 8.250 nan 0.000 0.474 26 V N -0.718 119.196 119.914 -0.001 0.000 3.141 26 V HA 0.514 4.633 4.120 -0.002 0.000 0.312 26 V C -0.969 175.123 176.094 -0.004 0.000 1.157 26 V CA -1.281 61.018 62.300 -0.002 0.000 1.041 26 V CB 2.150 33.974 31.823 0.002 0.000 1.071 26 V HN 0.583 nan 8.190 nan 0.000 0.441 27 N N 1.439 120.135 118.700 -0.007 0.000 2.361 27 N HA 0.768 5.507 4.740 -0.002 0.000 0.302 27 N C -0.114 175.392 175.510 -0.008 0.000 1.074 27 N CA -0.041 53.003 53.050 -0.009 0.000 0.850 27 N CB 2.029 40.507 38.487 -0.015 0.000 1.228 27 N HN 1.150 nan 8.380 nan 0.000 0.491 28 T N -2.476 112.074 114.554 -0.008 0.000 2.762 28 T HA 0.468 4.817 4.350 -0.002 0.000 0.272 28 T C 1.454 176.149 174.700 -0.009 0.000 0.982 28 T CA -0.751 61.345 62.100 -0.007 0.000 1.013 28 T CB 0.404 69.269 68.868 -0.005 0.000 1.309 28 T HN 0.220 nan 8.240 nan 0.000 0.572 29 L N 0.630 121.848 121.223 -0.008 0.000 2.093 29 L HA 0.019 4.358 4.340 -0.002 0.000 0.208 29 L C 2.790 179.655 176.870 -0.008 0.000 1.085 29 L CA 1.779 56.613 54.840 -0.009 0.000 0.755 29 L CB -0.690 41.365 42.059 -0.007 0.000 0.904 29 L HN 1.000 nan 8.230 nan 0.000 0.435 30 T N -5.263 109.287 114.554 -0.007 0.000 3.001 30 T HA 0.175 4.524 4.350 -0.002 0.000 0.251 30 T C 0.498 175.195 174.700 -0.006 0.000 1.040 30 T CA -0.264 61.832 62.100 -0.006 0.000 0.985 30 T CB 0.556 69.420 68.868 -0.006 0.000 1.011 30 T HN 0.156 nan 8.240 nan 0.000 0.509 31 E N 0.348 120.544 120.200 -0.006 0.000 2.340 31 E HA 0.549 4.898 4.350 -0.002 0.000 0.273 31 E C -1.470 175.126 176.600 -0.007 0.000 0.891 31 E CA -0.945 55.452 56.400 -0.006 0.000 0.757 31 E CB 2.296 31.993 29.700 -0.004 0.000 1.231 31 E HN 0.071 nan 8.360 nan 0.000 0.439 32 R N 1.379 121.875 120.500 -0.006 0.000 2.437 32 R HA 0.442 4.781 4.340 -0.002 0.000 0.310 32 R C -0.235 176.062 176.300 -0.006 0.000 0.955 32 R CA 0.410 56.505 56.100 -0.008 0.000 0.851 32 R CB 1.295 31.590 30.300 -0.009 0.000 1.161 32 R HN 0.782 nan 8.270 nan 0.000 0.446 33 G N 4.480 113.276 108.800 -0.006 0.000 2.295 33 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.287 33 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.287 33 G C -0.059 174.840 174.900 -0.002 0.000 1.055 33 G CA 0.432 45.529 45.100 -0.004 0.000 0.922 33 G HN 0.639 nan 8.290 nan 0.000 0.503 34 I N -0.567 120.002 120.570 -0.001 0.000 2.519 34 I HA 0.488 4.657 4.170 -0.002 0.000 0.287 34 I C 0.558 176.677 176.117 0.004 0.000 1.047 34 I CA -0.747 60.554 61.300 0.002 0.000 1.381 34 I CB 0.801 38.803 38.000 0.002 0.000 1.417 34 I HN 0.258 nan 8.210 nan 0.000 0.540 35 E N 6.925 127.130 120.200 0.008 0.000 2.152 35 E HA 0.359 4.708 4.350 -0.002 0.000 0.285 35 E C -0.897 175.712 176.600 0.015 0.000 1.043 35 E CA -0.694 55.712 56.400 0.009 0.000 0.839 35 E CB 1.005 30.710 29.700 0.009 0.000 1.069 35 E HN 0.508 nan 8.360 nan 0.000 0.399 36 V N 1.486 121.408 119.914 0.013 0.000 2.975 36 V HA 0.287 4.406 4.120 -0.002 0.000 0.318 36 V C 1.189 177.293 176.094 0.017 0.000 1.077 36 V CA -0.758 61.555 62.300 0.021 0.000 1.000 36 V CB 1.458 33.293 31.823 0.019 0.000 1.066 36 V HN 0.554 nan 8.190 nan 0.000 0.452 37 V N 0.702 120.633 119.914 0.028 0.000 2.343 37 V HA -0.029 4.090 4.120 -0.002 0.000 0.247 37 V C 0.937 177.017 176.094 -0.022 0.000 1.051 37 V CA 2.453 64.747 62.300 -0.010 0.000 1.036 37 V CB -1.015 30.799 31.823 -0.015 0.000 0.654 37 V HN 1.058 nan 8.190 nan 0.000 0.451 38 N N -1.558 117.144 118.700 0.003 0.000 2.484 38 N HA 0.672 5.411 4.740 -0.002 0.000 0.269 38 N C -1.243 174.272 175.510 0.009 0.000 1.237 38 N CA 0.332 53.383 53.050 0.001 0.000 0.838 38 N CB 2.184 40.672 38.487 0.001 0.000 1.593 38 N HN 0.255 nan 8.380 nan 0.000 0.485 39 A N 0.109 122.932 122.820 0.006 0.000 2.609 39 A HA 0.765 5.084 4.320 -0.002 0.000 0.291 39 A C -1.259 176.329 177.584 0.007 0.000 1.096 39 A CA -0.520 51.522 52.037 0.008 0.000 0.684 39 A CB 1.557 20.561 19.000 0.007 0.000 1.282 39 A HN 0.463 nan 8.150 nan 0.000 0.412 40 T N -0.108 114.452 114.554 0.009 0.000 2.912 40 T HA 0.526 4.875 4.350 -0.002 0.000 0.299 40 T C -0.973 173.735 174.700 0.013 0.000 1.052 40 T CA -0.241 61.864 62.100 0.008 0.000 0.996 40 T CB 1.374 70.245 68.868 0.005 0.000 1.070 40 T HN 0.785 nan 8.240 nan 0.000 0.465 41 E N 1.242 121.449 120.200 0.011 0.000 2.384 41 E HA 0.214 4.563 4.350 -0.002 0.000 0.266 41 E C 1.105 177.722 176.600 0.028 0.000 1.012 41 E CA 0.486 56.897 56.400 0.018 0.000 0.901 41 E CB 0.823 30.529 29.700 0.011 0.000 0.967 41 E HN 0.712 nan 8.360 nan 0.000 0.435 42 T N 0.203 114.793 114.554 0.059 0.000 3.044 42 T HA 0.250 4.599 4.350 -0.002 0.000 0.260 42 T C 0.055 174.846 174.700 0.151 0.000 1.019 42 T CA -0.313 61.845 62.100 0.096 0.000 0.921 42 T CB 0.214 69.189 68.868 0.178 0.000 1.053 42 T HN 0.114 nan 8.240 nan 0.000 0.533 43 V N 2.306 122.284 119.914 0.106 0.000 2.350 43 V HA 0.524 4.643 4.120 -0.002 0.000 0.285 43 V C -0.412 175.702 176.094 0.033 0.000 1.014 43 V CA -0.967 61.389 62.300 0.094 0.000 0.831 43 V CB 1.301 33.148 31.823 0.040 0.000 1.000 43 V HN 0.320 nan 8.190 nan 0.000 0.433 44 E N 3.313 123.528 120.200 0.025 0.000 2.290 44 E HA 0.319 4.668 4.350 -0.002 0.000 0.277 44 E C 0.902 177.502 176.600 0.000 0.000 1.035 44 E CA 0.368 56.771 56.400 0.005 0.000 0.873 44 E CB 1.250 30.947 29.700 -0.005 0.000 1.029 44 E HN 0.818 nan 8.360 nan 0.000 0.419 45 T N -0.570 113.986 114.554 0.003 0.000 3.058 45 T HA 0.158 4.507 4.350 -0.002 0.000 0.278 45 T C 0.145 174.855 174.700 0.016 0.000 0.974 45 T CA -0.369 61.735 62.100 0.006 0.000 0.893 45 T CB 0.100 68.970 68.868 0.003 0.000 1.138 45 T HN 0.291 nan 8.240 nan 0.000 0.529 46 T N 4.042 118.605 114.554 0.015 0.000 2.747 46 T HA 0.451 4.800 4.350 -0.002 0.000 0.301 46 T C -0.369 174.352 174.700 0.035 0.000 0.952 46 T CA -0.472 61.641 62.100 0.022 0.000 0.983 46 T CB 0.557 69.434 68.868 0.015 0.000 0.930 46 T HN 0.309 nan 8.240 nan 0.000 0.494 47 N N 2.966 121.699 118.700 0.055 0.000 2.473 47 N HA 0.385 5.124 4.740 -0.002 0.000 0.291 47 N C -0.792 174.764 175.510 0.077 0.000 1.083 47 N CA -0.765 52.342 53.050 0.095 0.000 0.951 47 N CB 0.627 39.200 38.487 0.143 0.000 1.164 47 N HN 0.472 nan 8.380 nan 0.000 0.480 48 I N 2.740 123.360 120.570 0.082 0.000 2.312 48 I HA 0.194 4.363 4.170 -0.002 0.000 0.290 48 I C 0.661 176.808 176.117 0.049 0.000 1.008 48 I CA -0.521 60.813 61.300 0.056 0.000 1.226 48 I CB 1.208 39.238 38.000 0.049 0.000 1.371 48 I HN 0.390 nan 8.210 nan 0.000 0.468 49 K N 6.409 126.828 120.400 0.032 0.000 3.225 49 K HA 0.178 4.497 4.320 -0.002 0.000 0.282 49 K C -0.451 176.149 176.600 0.000 0.000 1.060 49 K CA 0.179 56.473 56.287 0.012 0.000 1.186 49 K CB -0.214 32.294 32.500 0.013 0.000 1.214 49 K HN 0.481 nan 8.250 nan 0.000 0.428 50 K N 0.504 120.909 120.400 0.010 0.000 2.536 50 K HA 0.380 4.699 4.320 -0.002 0.000 0.269 50 K C -0.959 175.666 176.600 0.041 0.000 0.965 50 K CA -0.790 55.505 56.287 0.013 0.000 0.860 50 K CB 1.867 34.381 32.500 0.023 0.000 1.423 50 K HN -0.074 nan 8.250 nan 0.000 0.438 51 I N 2.134 122.718 120.570 0.023 0.000 2.291 51 I HA 0.104 4.273 4.170 -0.002 0.000 0.292 51 I C -0.111 176.054 176.117 0.081 0.000 1.064 51 I CA -0.546 60.781 61.300 0.046 0.000 1.269 51 I CB 0.109 38.047 38.000 -0.104 0.000 1.418 51 I HN 0.568 nan 8.210 nan 0.000 0.485 52 c N 5.502 124.250 118.600 0.246 0.000 2.619 52 c HA 0.176 4.745 4.570 -0.002 0.000 0.389 52 c C 1.773 175.983 174.090 0.200 0.000 1.314 52 c CA -0.262 56.192 56.329 0.208 0.000 1.678 52 c CB -0.869 41.765 42.510 0.206 0.000 2.398 52 c HN 0.847 nan 8.230 nan 0.000 0.582 53 T N -0.197 114.406 114.554 0.081 0.000 3.129 53 T HA 0.100 4.449 4.350 -0.002 0.000 0.267 53 T C 0.254 174.983 174.700 0.047 0.000 1.018 53 T CA -0.103 62.017 62.100 0.034 0.000 0.903 53 T CB -0.031 68.825 68.868 -0.020 0.000 1.067 53 T HN 0.747 nan 8.240 nan 0.000 0.549 54 Q N 1.101 120.939 119.800 0.064 0.000 2.313 54 Q HA 0.419 4.758 4.340 -0.002 0.000 0.266 54 Q C 1.092 177.123 176.000 0.052 0.000 0.989 54 Q CA 0.975 56.807 55.803 0.048 0.000 0.890 54 Q CB 0.179 28.942 28.738 0.043 0.000 1.200 54 Q HN 0.698 nan 8.270 nan 0.000 0.396 55 G N 3.236 112.059 108.800 0.038 0.000 2.147 55 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.244 55 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.244 55 G C -0.303 174.622 174.900 0.041 0.000 1.005 55 G CA 0.559 45.681 45.100 0.037 0.000 0.713 55 G HN 0.540 nan 8.290 nan 0.000 0.515 56 K N -1.267 119.156 120.400 0.037 0.000 2.466 56 K HA 0.666 4.985 4.320 -0.002 0.000 0.260 56 K C -0.048 176.564 176.600 0.021 0.000 1.011 56 K CA -1.098 55.208 56.287 0.032 0.000 0.871 56 K CB 1.428 33.949 32.500 0.035 0.000 1.404 56 K HN 0.114 nan 8.250 nan 0.000 0.450 57 R N 1.872 122.385 120.500 0.020 0.000 2.505 57 R HA 0.268 4.607 4.340 -0.002 0.000 0.284 57 R C -2.472 173.843 176.300 0.025 0.000 1.324 57 R CA -1.683 54.433 56.100 0.027 0.000 1.432 57 R CB 0.733 31.056 30.300 0.037 0.000 1.107 57 R HN 0.294 nan 8.270 nan 0.000 0.587 58 P HA 0.157 nan 4.420 nan 0.000 0.276 58 P C -0.615 176.691 177.300 0.010 0.000 1.244 58 P CA -0.354 62.731 63.100 -0.024 0.000 0.801 58 P CB 1.409 33.074 31.700 -0.058 0.000 1.006 59 T N 1.000 115.544 114.554 -0.018 0.000 2.930 59 T HA 0.164 4.513 4.350 -0.002 0.000 0.313 59 T C -0.893 173.735 174.700 -0.121 0.000 1.019 59 T CA -0.156 61.931 62.100 -0.021 0.000 1.004 59 T CB 0.116 68.965 68.868 -0.030 0.000 0.987 59 T HN 0.294 nan 8.240 nan 0.000 0.456 60 D N 3.509 123.867 120.400 -0.069 0.000 2.422 60 D HA 0.199 4.838 4.640 -0.002 0.000 0.227 60 D C 1.182 177.353 176.300 -0.215 0.000 1.190 60 D CA -0.502 53.426 54.000 -0.120 0.000 0.905 60 D CB 0.527 41.295 40.800 -0.053 0.000 1.034 60 D HN 0.432 nan 8.370 nan 0.000 0.507 61 L N 3.138 124.096 121.223 -0.441 0.000 2.362 61 L HA 0.042 4.381 4.340 -0.002 0.000 0.219 61 L C 2.053 178.618 176.870 -0.508 0.000 1.134 61 L CA 0.584 54.933 54.840 -0.817 0.000 0.807 61 L CB -0.725 40.897 42.059 -0.729 0.000 0.927 61 L HN 0.667 nan 8.230 nan 0.000 0.447 62 G N 0.103 108.756 108.800 -0.246 0.000 2.690 62 G HA2 -0.440 3.519 3.960 -0.002 0.000 0.334 62 G HA3 -0.440 3.519 3.960 -0.002 0.000 0.334 62 G C 0.896 175.722 174.900 -0.124 0.000 1.250 62 G CA 0.722 45.747 45.100 -0.125 0.000 0.994 62 G HN 0.331 nan 8.290 nan 0.000 0.549 63 Q N -0.388 119.372 119.800 -0.065 0.000 2.291 63 Q HA -0.042 4.297 4.340 -0.002 0.000 0.206 63 Q C 1.769 177.721 176.000 -0.079 0.000 0.976 63 Q CA 1.112 56.886 55.803 -0.049 0.000 0.875 63 Q CB -0.311 28.426 28.738 -0.002 0.000 0.927 63 Q HN 0.591 nan 8.270 nan 0.000 0.450 64 c N 1.776 120.288 118.600 -0.147 0.000 2.394 64 c HA 0.605 5.174 4.570 -0.002 0.000 0.362 64 c C 0.951 174.884 174.090 -0.261 0.000 1.268 64 c CA -0.819 55.396 56.329 -0.190 0.000 1.828 64 c CB -0.265 42.093 42.510 -0.252 0.000 2.442 64 c HN 0.416 nan 8.230 nan 0.000 0.549 65 G N 5.152 113.845 108.800 -0.178 0.000 2.442 65 G HA2 0.354 4.313 3.960 -0.002 0.000 0.249 65 G HA3 0.354 4.313 3.960 -0.002 0.000 0.249 65 G C 0.553 175.306 174.900 -0.245 0.000 1.263 65 G CA -0.441 44.544 45.100 -0.190 0.000 0.846 65 G HN 0.990 nan 8.290 nan 0.000 0.555 66 L N 2.365 123.429 121.223 -0.265 0.000 2.043 66 L HA -0.113 4.226 4.340 -0.002 0.000 0.212 66 L C 2.611 179.317 176.870 -0.274 0.000 1.075 66 L CA 1.626 56.305 54.840 -0.269 0.000 0.752 66 L CB -0.417 41.500 42.059 -0.236 0.000 0.891 66 L HN 0.606 nan 8.230 nan 0.000 0.432 67 L N -1.138 119.863 121.223 -0.370 0.000 2.141 67 L HA -0.072 4.266 4.340 -0.002 0.000 0.209 67 L C 2.525 179.153 176.870 -0.402 0.000 1.094 67 L CA 0.945 55.428 54.840 -0.595 0.000 0.763 67 L CB -1.436 39.996 42.059 -1.045 0.000 0.908 67 L HN 0.455 nan 8.230 nan 0.000 0.437 68 G N 0.368 109.036 108.800 -0.221 0.000 2.475 68 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.220 68 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.220 68 G C 1.661 176.518 174.900 -0.071 0.000 1.125 68 G CA 1.394 46.437 45.100 -0.096 0.000 0.755 68 G HN 0.479 nan 8.290 nan 0.000 0.565 69 T N -0.554 113.955 114.554 -0.075 0.000 2.946 69 T HA 0.033 4.382 4.350 -0.002 0.000 0.271 69 T C 2.252 176.965 174.700 0.021 0.000 1.104 69 T CA 1.120 63.240 62.100 0.033 0.000 1.114 69 T CB -0.167 68.785 68.868 0.141 0.000 0.867 69 T HN 0.268 nan 8.240 nan 0.000 0.513 70 L N 0.305 121.486 121.223 -0.070 0.000 2.168 70 L HA 0.301 4.640 4.340 -0.002 0.000 0.203 70 L C 2.700 179.496 176.870 -0.124 0.000 1.078 70 L CA 0.851 55.636 54.840 -0.092 0.000 0.780 70 L CB -0.380 41.597 42.059 -0.137 0.000 0.939 70 L HN 0.329 nan 8.230 nan 0.000 0.451 71 I N -2.862 117.593 120.570 -0.192 0.000 3.081 71 I HA 0.372 4.541 4.170 -0.002 0.000 0.274 71 I C 1.010 177.048 176.117 -0.131 0.000 1.178 71 I CA 0.554 61.650 61.300 -0.340 0.000 1.460 71 I CB -0.224 37.218 38.000 -0.929 0.000 1.137 71 I HN 0.206 nan 8.210 nan 0.000 0.443 72 G N 3.729 112.514 108.800 -0.024 0.000 2.643 72 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.280 72 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.280 72 G C -2.627 172.344 174.900 0.118 0.000 1.120 72 G CA -0.322 44.811 45.100 0.055 0.000 1.165 72 G HN 0.353 nan 8.290 nan 0.000 0.540 73 P HA 0.261 nan 4.420 nan 0.000 0.276 73 P C -1.460 175.845 177.300 0.009 0.000 1.252 73 P CA -1.604 61.515 63.100 0.032 0.000 0.802 73 P CB 0.993 32.755 31.700 0.102 0.000 1.035 74 P HA -0.228 nan 4.420 nan 0.000 0.217 74 P C 1.514 178.828 177.300 0.023 0.000 1.148 74 P CA 1.891 64.990 63.100 -0.002 0.000 0.834 74 P CB -0.271 31.423 31.700 -0.010 0.000 0.783 75 Q N -0.951 118.868 119.800 0.032 0.000 2.369 75 Q HA -0.072 4.267 4.340 -0.002 0.000 0.206 75 Q C 1.277 177.343 176.000 0.110 0.000 0.963 75 Q CA 1.257 57.091 55.803 0.053 0.000 0.894 75 Q CB -1.209 27.548 28.738 0.032 0.000 0.965 75 Q HN 0.239 nan 8.270 nan 0.000 0.475 76 c N 1.728 120.392 118.600 0.108 0.000 2.780 76 c HA 0.176 4.745 4.570 -0.002 0.000 0.287 76 c C 1.309 175.496 174.090 0.161 0.000 1.288 76 c CA -0.506 55.936 56.329 0.189 0.000 1.713 76 c CB -0.465 42.104 42.510 0.099 0.000 1.955 76 c HN 0.377 nan 8.230 nan 0.000 0.613 77 D N 1.312 121.757 120.400 0.074 0.000 2.133 77 D HA -0.164 4.475 4.640 -0.002 0.000 0.195 77 D C 1.969 178.234 176.300 -0.058 0.000 0.997 77 D CA 1.464 55.471 54.000 0.012 0.000 0.840 77 D CB -0.137 40.658 40.800 -0.008 0.000 0.947 77 D HN 0.597 nan 8.370 nan 0.000 0.452 78 Q N -1.285 118.404 119.800 -0.186 0.000 2.444 78 Q HA 0.042 4.381 4.340 -0.002 0.000 0.206 78 Q C 0.431 175.997 176.000 -0.723 0.000 0.948 78 Q CA 0.236 55.747 55.803 -0.487 0.000 0.946 78 Q CB 0.225 28.547 28.738 -0.694 0.000 1.027 78 Q HN 0.346 nan 8.270 nan 0.000 0.513 79 F N -1.649 118.287 119.950 -0.023 0.000 2.781 79 F HA 0.185 4.711 4.527 -0.002 0.000 0.322 79 F C 1.174 177.048 175.800 0.123 0.000 1.108 79 F CA -0.234 57.753 58.000 -0.022 0.000 1.179 79 F CB 0.373 39.239 39.000 -0.223 0.000 1.072 79 F HN -0.068 nan 8.300 nan 0.000 0.545 80 L N 0.101 121.440 121.223 0.194 0.000 2.079 80 L HA -0.118 4.221 4.340 -0.002 0.000 0.210 80 L C 0.274 177.251 176.870 0.178 0.000 1.081 80 L CA 1.683 56.616 54.840 0.155 0.000 0.752 80 L CB -0.304 41.802 42.059 0.078 0.000 0.896 80 L HN 0.142 nan 8.230 nan 0.000 0.433 81 E N -0.686 119.625 120.200 0.184 0.000 2.256 81 E HA 0.529 4.878 4.350 -0.002 0.000 0.268 81 E C -1.269 175.490 176.600 0.266 0.000 0.877 81 E CA -0.533 55.961 56.400 0.156 0.000 0.757 81 E CB 2.153 31.895 29.700 0.071 0.000 1.183 81 E HN 0.049 nan 8.360 nan 0.000 0.418 82 F N -0.732 119.257 119.950 0.064 0.000 2.668 82 F HA 0.660 5.186 4.527 -0.002 0.000 0.309 82 F C -1.134 174.702 175.800 0.061 0.000 1.117 82 F CA -0.964 57.079 58.000 0.072 0.000 0.951 82 F CB 1.775 40.861 39.000 0.144 0.000 1.323 82 F HN 0.248 nan 8.300 nan 0.000 0.451 83 S N 2.085 117.858 115.700 0.122 0.000 2.659 83 S HA 0.731 5.200 4.470 -0.002 0.000 0.312 83 S C -1.343 173.334 174.600 0.127 0.000 1.114 83 S CA -0.159 58.046 58.200 0.009 0.000 1.063 83 S CB 1.110 64.318 63.200 0.014 0.000 0.996 83 S HN 1.032 nan 8.310 nan 0.000 0.478 84 S N 2.209 117.966 115.700 0.095 0.000 2.579 84 S HA 0.550 5.019 4.470 -0.002 0.000 0.272 84 S C -0.842 173.793 174.600 0.058 0.000 1.141 84 S CA -0.574 57.706 58.200 0.133 0.000 0.843 84 S CB 1.471 64.831 63.200 0.267 0.000 1.122 84 S HN 0.857 nan 8.310 nan 0.000 0.468 85 D N 1.266 121.690 120.400 0.041 0.000 2.474 85 D HA 0.245 4.884 4.640 -0.002 0.000 0.213 85 D C -0.110 176.191 176.300 0.002 0.000 1.120 85 D CA 0.038 54.050 54.000 0.020 0.000 0.836 85 D CB 0.238 41.053 40.800 0.024 0.000 1.019 85 D HN 0.224 nan 8.370 nan 0.000 0.507 86 L N 1.163 122.375 121.223 -0.018 0.000 2.568 86 L HA 0.445 4.784 4.340 -0.002 0.000 0.262 86 L C -1.710 175.102 176.870 -0.097 0.000 0.980 86 L CA -0.621 54.160 54.840 -0.098 0.000 0.882 86 L CB 1.377 43.323 42.059 -0.188 0.000 1.198 86 L HN -0.083 nan 8.230 nan 0.000 0.425 87 I N 5.581 126.102 120.570 -0.083 0.000 2.315 87 I HA 0.346 4.515 4.170 -0.002 0.000 0.291 87 I C -0.511 175.508 176.117 -0.162 0.000 1.006 87 I CA -0.265 60.978 61.300 -0.094 0.000 1.265 87 I CB 1.127 39.107 38.000 -0.032 0.000 1.387 87 I HN 0.435 nan 8.210 nan 0.000 0.475 88 I N 6.635 127.089 120.570 -0.193 0.000 2.330 88 I HA 0.252 4.421 4.170 -0.002 0.000 0.289 88 I C 0.168 176.160 176.117 -0.209 0.000 1.001 88 I CA -0.162 61.021 61.300 -0.196 0.000 1.193 88 I CB 0.779 38.667 38.000 -0.186 0.000 1.345 88 I HN 0.508 nan 8.210 nan 0.000 0.461 89 E N 5.947 126.038 120.200 -0.182 0.000 2.266 89 E HA 0.504 4.853 4.350 -0.002 0.000 0.277 89 E C -0.435 176.076 176.600 -0.149 0.000 1.018 89 E CA -0.870 55.421 56.400 -0.183 0.000 0.840 89 E CB 1.173 30.778 29.700 -0.159 0.000 1.082 89 E HN 0.319 nan 8.360 nan 0.000 0.395 90 R N 1.738 122.149 120.500 -0.149 0.000 2.787 90 R HA 0.276 4.615 4.340 -0.002 0.000 0.271 90 R C 0.884 177.128 176.300 -0.094 0.000 0.993 90 R CA -0.597 55.435 56.100 -0.113 0.000 0.993 90 R CB 0.943 31.176 30.300 -0.111 0.000 1.155 90 R HN 0.575 nan 8.270 nan 0.000 0.486 91 R N 1.516 121.973 120.500 -0.072 0.000 2.105 91 R HA -0.135 4.204 4.340 -0.002 0.000 0.239 91 R C 1.414 177.681 176.300 -0.054 0.000 1.135 91 R CA 1.984 58.049 56.100 -0.057 0.000 0.967 91 R CB 0.144 30.418 30.300 -0.044 0.000 0.861 91 R HN 0.628 nan 8.270 nan 0.000 0.442 92 E N 0.431 120.598 120.200 -0.055 0.000 2.482 92 E HA -0.034 4.315 4.350 -0.002 0.000 0.196 92 E C 0.373 176.940 176.600 -0.056 0.000 1.047 92 E CA 0.647 57.019 56.400 -0.047 0.000 0.869 92 E CB -0.253 29.424 29.700 -0.039 0.000 0.836 92 E HN 0.365 nan 8.360 nan 0.000 0.520 93 G N 0.559 109.310 108.800 -0.080 0.000 2.391 93 G HA2 0.175 4.134 3.960 -0.002 0.000 0.234 93 G HA3 0.175 4.134 3.960 -0.002 0.000 0.234 93 G C -0.675 174.182 174.900 -0.072 0.000 1.284 93 G CA 0.246 45.286 45.100 -0.099 0.000 0.873 93 G HN 0.116 nan 8.290 nan 0.000 0.549 94 T N 1.661 116.179 114.554 -0.061 0.000 2.971 94 T HA 0.279 4.628 4.350 -0.002 0.000 0.304 94 T C 0.093 174.786 174.700 -0.013 0.000 1.038 94 T CA -0.594 61.493 62.100 -0.023 0.000 1.007 94 T CB 1.907 70.776 68.868 0.000 0.000 1.055 94 T HN 0.475 nan 8.240 nan 0.000 0.451 95 D N 1.433 121.841 120.400 0.014 0.000 2.333 95 D HA 0.120 4.759 4.640 -0.002 0.000 0.208 95 D C 0.832 177.215 176.300 0.139 0.000 0.984 95 D CA 0.655 54.678 54.000 0.037 0.000 0.873 95 D CB 0.370 41.203 40.800 0.054 0.000 0.935 95 D HN 0.585 nan 8.370 nan 0.000 0.521 96 I N -2.285 118.387 120.570 0.169 0.000 3.002 96 I HA 0.379 4.548 4.170 -0.002 0.000 0.310 96 I C 0.855 177.102 176.117 0.217 0.000 1.087 96 I CA -1.009 60.468 61.300 0.294 0.000 1.017 96 I CB 1.823 39.998 38.000 0.292 0.000 1.226 96 I HN -0.153 nan 8.210 nan 0.000 0.443 97 c N -0.086 118.647 118.600 0.223 0.000 2.503 97 c HA 0.384 4.953 4.570 -0.002 0.000 0.344 97 c C 0.984 175.157 174.090 0.138 0.000 1.610 97 c CA -0.130 56.243 56.329 0.072 0.000 2.351 97 c CB -0.882 41.577 42.510 -0.086 0.000 2.044 97 c HN 0.741 nan 8.230 nan 0.000 0.680 98 Y N 4.252 124.581 120.300 0.049 0.000 2.597 98 Y HA 0.367 4.916 4.550 -0.002 0.000 0.336 98 Y C -2.258 173.742 175.900 0.166 0.000 1.216 98 Y CA -1.156 57.026 58.100 0.136 0.000 1.463 98 Y CB 0.075 38.653 38.460 0.196 0.000 1.303 98 Y HN 0.233 nan 8.280 nan 0.000 0.576 99 P HA 0.299 nan 4.420 nan 0.000 0.266 99 P C -0.447 176.911 177.300 0.097 0.000 1.195 99 P CA 0.714 63.794 63.100 -0.033 0.000 0.768 99 P CB 0.636 32.241 31.700 -0.159 0.000 0.838 100 G N 1.127 109.971 108.800 0.073 0.000 2.341 100 G HA2 0.472 4.431 3.960 -0.002 0.000 0.293 100 G HA3 0.472 4.431 3.960 -0.002 0.000 0.293 100 G C -1.868 173.059 174.900 0.046 0.000 1.298 100 G CA -0.887 44.234 45.100 0.035 0.000 0.868 100 G HN 0.757 nan 8.290 nan 0.000 0.540 101 R N -1.539 118.958 120.500 -0.006 0.000 2.710 101 R HA 0.724 5.063 4.340 -0.002 0.000 0.270 101 R C -1.592 174.708 176.300 -0.000 0.000 1.021 101 R CA -1.033 55.106 56.100 0.065 0.000 0.889 101 R CB 1.059 31.396 30.300 0.062 0.000 1.243 101 R HN 0.347 nan 8.270 nan 0.000 0.464 102 F N 1.496 121.452 119.950 0.011 0.000 2.412 102 F HA 0.232 4.758 4.527 -0.002 0.000 0.348 102 F C 1.053 176.877 175.800 0.040 0.000 1.102 102 F CA 0.247 58.254 58.000 0.011 0.000 1.196 102 F CB 1.619 40.619 39.000 0.000 0.000 1.144 102 F HN 0.579 nan 8.300 nan 0.000 0.541 103 T N -0.293 114.371 114.554 0.183 0.000 2.897 103 T HA 0.209 4.557 4.350 -0.002 0.000 0.294 103 T C 0.270 175.204 174.700 0.390 0.000 1.004 103 T CA -0.564 61.674 62.100 0.230 0.000 1.106 103 T CB 0.439 69.455 68.868 0.247 0.000 0.949 103 T HN 0.708 nan 8.240 nan 0.000 0.520 104 N N 0.741 119.627 118.700 0.310 0.000 2.725 104 N HA -0.220 4.519 4.740 -0.002 0.000 0.249 104 N C 1.117 176.875 175.510 0.413 0.000 1.103 104 N CA 0.967 54.242 53.050 0.374 0.000 0.707 104 N CB -0.866 37.877 38.487 0.426 0.000 1.043 104 N HN 0.959 nan 8.380 nan 0.000 0.553 105 E N -0.212 120.150 120.200 0.271 0.000 2.097 105 E HA -0.309 4.040 4.350 -0.002 0.000 0.196 105 E C 1.501 178.101 176.600 0.001 0.000 1.000 105 E CA 1.535 58.001 56.400 0.110 0.000 0.804 105 E CB -0.166 29.589 29.700 0.092 0.000 0.740 105 E HN 0.493 nan 8.360 nan 0.000 0.454 106 E N 1.110 121.339 120.200 0.049 0.000 2.107 106 E HA -0.119 4.230 4.350 -0.002 0.000 0.191 106 E C 2.130 178.736 176.600 0.010 0.000 0.982 106 E CA 1.590 57.995 56.400 0.009 0.000 0.809 106 E CB -0.054 29.663 29.700 0.027 0.000 0.756 106 E HN 0.414 nan 8.360 nan 0.000 0.459 107 S N -0.274 115.481 115.700 0.091 0.000 2.428 107 S HA -0.092 4.377 4.470 -0.002 0.000 0.230 107 S C 1.895 176.502 174.600 0.011 0.000 1.014 107 S CA 0.672 58.941 58.200 0.114 0.000 0.957 107 S CB -0.277 63.069 63.200 0.245 0.000 0.784 107 S HN 0.239 nan 8.310 nan 0.000 0.499 108 L N 1.985 123.135 121.223 -0.123 0.000 2.072 108 L HA 0.175 4.514 4.340 -0.002 0.000 0.205 108 L C 2.595 179.224 176.870 -0.401 0.000 1.079 108 L CA 1.432 55.936 54.840 -0.561 0.000 0.752 108 L CB -0.629 40.821 42.059 -1.015 0.000 0.906 108 L HN 0.158 nan 8.230 nan 0.000 0.436 109 R N -0.860 119.466 120.500 -0.290 0.000 2.091 109 R HA -0.207 4.132 4.340 -0.002 0.000 0.238 109 R C 2.222 178.412 176.300 -0.185 0.000 1.136 109 R CA 1.951 57.909 56.100 -0.237 0.000 0.959 109 R CB -0.380 29.811 30.300 -0.182 0.000 0.856 109 R HN 0.555 nan 8.270 nan 0.000 0.437 110 Q N 0.216 119.932 119.800 -0.139 0.000 2.084 110 Q HA -0.122 4.217 4.340 -0.002 0.000 0.202 110 Q C 2.154 178.067 176.000 -0.145 0.000 0.978 110 Q CA 1.335 57.074 55.803 -0.106 0.000 0.844 110 Q CB -0.091 28.616 28.738 -0.053 0.000 0.898 110 Q HN 0.380 nan 8.270 nan 0.000 0.426 111 I N 0.328 120.787 120.570 -0.186 0.000 2.226 111 I HA -0.279 3.890 4.170 -0.002 0.000 0.245 111 I C 2.086 177.963 176.117 -0.401 0.000 1.100 111 I CA 1.053 62.196 61.300 -0.262 0.000 1.374 111 I CB -0.205 37.651 38.000 -0.241 0.000 1.057 111 I HN 0.206 nan 8.210 nan 0.000 0.413 112 L N 0.134 121.150 121.223 -0.345 0.000 2.141 112 L HA -0.148 4.191 4.340 -0.002 0.000 0.209 112 L C 2.693 179.438 176.870 -0.208 0.000 1.094 112 L CA 1.112 55.770 54.840 -0.303 0.000 0.763 112 L CB -0.435 41.501 42.059 -0.205 0.000 0.908 112 L HN 0.176 nan 8.230 nan 0.000 0.437 113 R N 0.331 120.726 120.500 -0.174 0.000 2.120 113 R HA -0.143 4.196 4.340 -0.002 0.000 0.234 113 R C 1.830 178.064 176.300 -0.110 0.000 1.123 113 R CA 1.277 57.308 56.100 -0.115 0.000 0.975 113 R CB -0.081 30.159 30.300 -0.101 0.000 0.866 113 R HN 0.461 nan 8.270 nan 0.000 0.446 114 R N -0.280 120.124 120.500 -0.160 0.000 2.468 114 R HA 0.158 4.497 4.340 -0.002 0.000 0.280 114 R C 1.331 177.509 176.300 -0.203 0.000 0.963 114 R CA 0.587 56.602 56.100 -0.142 0.000 1.083 114 R CB 0.370 30.600 30.300 -0.116 0.000 1.200 114 R HN 0.011 nan 8.270 nan 0.000 0.541 115 S N 0.496 116.016 115.700 -0.301 0.000 2.453 115 S HA 0.034 4.503 4.470 -0.002 0.000 0.231 115 S C 1.674 176.178 174.600 -0.161 0.000 1.005 115 S CA 0.631 58.584 58.200 -0.412 0.000 0.949 115 S CB -0.245 62.610 63.200 -0.575 0.000 0.774 115 S HN 0.629 nan 8.310 nan 0.000 0.510 116 G N 0.422 109.153 108.800 -0.114 0.000 2.148 116 G HA2 0.239 4.198 3.960 -0.002 0.000 0.254 116 G HA3 0.239 4.198 3.960 -0.002 0.000 0.254 116 G C 1.001 175.815 174.900 -0.143 0.000 0.981 116 G CA 0.244 45.300 45.100 -0.072 0.000 0.670 116 G HN 1.948 nan 8.290 nan 0.000 0.528 117 G N -1.063 107.565 108.800 -0.287 0.000 2.566 117 G HA2 0.376 4.335 3.960 -0.002 0.000 0.599 117 G HA3 0.376 4.335 3.960 -0.002 0.000 0.599 117 G C -0.278 174.322 174.900 -0.500 0.000 1.292 117 G CA -0.148 44.471 45.100 -0.802 0.000 0.922 117 G HN 1.989 nan 8.290 nan 0.000 0.514 118 I N -2.653 117.540 120.570 -0.629 0.000 2.769 118 I HA 0.887 5.056 4.170 -0.002 0.000 0.298 118 I C 0.277 176.322 176.117 -0.119 0.000 1.128 118 I CA -0.791 60.385 61.300 -0.207 0.000 1.031 118 I CB 2.263 40.200 38.000 -0.106 0.000 1.235 118 I HN 1.389 nan 8.210 nan 0.000 0.423 119 G N 3.628 112.418 108.800 -0.016 0.000 2.452 119 G HA2 0.582 4.541 3.960 -0.002 0.000 0.324 119 G HA3 0.582 4.541 3.960 -0.002 0.000 0.324 119 G C -1.104 173.839 174.900 0.071 0.000 1.214 119 G CA -0.692 44.429 45.100 0.034 0.000 0.947 119 G HN 0.474 nan 8.290 nan 0.000 0.478 120 K N 0.875 121.312 120.400 0.061 0.000 2.138 120 K HA 0.477 4.796 4.320 -0.002 0.000 0.263 120 K C -0.634 176.023 176.600 0.095 0.000 0.965 120 K CA -0.557 55.761 56.287 0.052 0.000 0.868 120 K CB 2.665 35.178 32.500 0.021 0.000 1.083 120 K HN 0.732 nan 8.250 nan 0.000 0.443 121 E N 0.593 120.858 120.200 0.109 0.000 2.292 121 E HA 0.163 4.512 4.350 -0.002 0.000 0.272 121 E C -1.165 175.460 176.600 0.042 0.000 0.881 121 E CA -0.421 56.054 56.400 0.124 0.000 0.754 121 E CB 1.729 31.589 29.700 0.266 0.000 1.201 121 E HN 0.450 nan 8.360 nan 0.000 0.425 122 S N 4.174 119.891 115.700 0.030 0.000 2.525 122 S HA 0.030 4.499 4.470 -0.002 0.000 0.285 122 S C 1.087 175.650 174.600 -0.062 0.000 1.283 122 S CA 0.035 58.225 58.200 -0.016 0.000 1.072 122 S CB 0.338 63.548 63.200 0.015 0.000 0.867 122 S HN 0.698 nan 8.310 nan 0.000 0.492 123 M N 4.442 123.896 119.600 -0.242 0.000 2.562 123 M HA 0.127 4.606 4.480 -0.002 0.000 0.257 123 M C 1.675 177.778 176.300 -0.329 0.000 1.099 123 M CA 0.852 55.846 55.300 -0.509 0.000 1.099 123 M CB -0.386 31.614 32.600 -0.999 0.000 1.427 123 M HN 1.015 nan 8.290 nan 0.000 0.489 124 G N 1.081 109.785 108.800 -0.159 0.000 2.176 124 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.252 124 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.252 124 G C -0.105 174.824 174.900 0.049 0.000 1.024 124 G CA -0.418 44.670 45.100 -0.020 0.000 0.755 124 G HN 0.479 nan 8.290 nan 0.000 0.507 125 F N 1.910 121.880 119.950 0.034 0.000 2.472 125 F HA 0.419 4.945 4.527 -0.002 0.000 0.364 125 F C 1.426 177.077 175.800 -0.248 0.000 1.090 125 F CA 0.062 57.987 58.000 -0.125 0.000 1.188 125 F CB 0.974 39.921 39.000 -0.088 0.000 1.105 125 F HN 0.198 nan 8.300 nan 0.000 0.536 126 T N 0.511 114.983 114.554 -0.136 0.000 2.940 126 T HA 0.605 4.954 4.350 -0.002 0.000 0.288 126 T C -1.121 173.346 174.700 -0.389 0.000 1.033 126 T CA -0.804 61.216 62.100 -0.134 0.000 1.033 126 T CB 1.695 70.567 68.868 0.007 0.000 1.079 126 T HN 0.351 nan 8.240 nan 0.000 0.496 127 Y N -0.424 119.952 120.300 0.127 0.000 2.512 127 Y HA 0.678 5.227 4.550 -0.002 0.000 0.348 127 Y C 0.253 176.185 175.900 0.054 0.000 0.990 127 Y CA -0.961 57.198 58.100 0.099 0.000 1.033 127 Y CB 2.730 41.268 38.460 0.130 0.000 1.259 127 Y HN 0.809 nan 8.280 nan 0.000 0.461 128 S N 0.427 116.233 115.700 0.176 0.000 2.538 128 S HA 0.565 5.034 4.470 -0.002 0.000 0.288 128 S C 0.444 175.059 174.600 0.026 0.000 1.108 128 S CA 0.127 58.374 58.200 0.079 0.000 0.971 128 S CB 1.067 64.290 63.200 0.038 0.000 1.041 128 S HN 1.380 nan 8.310 nan 0.000 0.483 129 G N 2.632 111.433 108.800 0.001 0.000 2.184 129 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.264 129 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.264 129 G C -0.088 174.756 174.900 -0.093 0.000 0.975 129 G CA 0.878 45.950 45.100 -0.047 0.000 0.642 129 G HN 1.381 nan 8.290 nan 0.000 0.536 130 I N -3.599 116.930 120.570 -0.069 0.000 3.042 130 I HA 0.899 5.067 4.170 -0.002 0.000 0.310 130 I C 0.059 176.177 176.117 0.003 0.000 1.117 130 I CA -2.160 59.089 61.300 -0.086 0.000 1.003 130 I CB 1.335 39.205 38.000 -0.217 0.000 1.228 130 I HN -0.007 nan 8.210 nan 0.000 0.443 131 R N 0.684 121.199 120.500 0.025 0.000 2.459 131 R HA 0.592 4.931 4.340 -0.002 0.000 0.281 131 R C 0.144 176.443 176.300 -0.001 0.000 1.050 131 R CA -0.198 55.905 56.100 0.004 0.000 1.055 131 R CB 1.275 31.555 30.300 -0.033 0.000 1.045 131 R HN 0.844 nan 8.270 nan 0.000 0.495 132 T N 0.252 114.792 114.554 -0.023 0.000 2.958 132 T HA -0.002 4.347 4.350 -0.002 0.000 0.256 132 T C 0.254 174.927 174.700 -0.045 0.000 0.983 132 T CA -0.088 61.990 62.100 -0.036 0.000 0.924 132 T CB 0.129 69.011 68.868 0.024 0.000 1.136 132 T HN 0.638 nan 8.240 nan 0.000 0.506 133 N N 1.497 120.153 118.700 -0.074 0.000 2.597 133 N HA 0.223 4.962 4.740 -0.002 0.000 0.269 133 N C 0.492 175.874 175.510 -0.214 0.000 1.204 133 N CA -0.417 52.577 53.050 -0.094 0.000 0.947 133 N CB -0.366 38.082 38.487 -0.065 0.000 1.258 133 N HN 0.178 nan 8.380 nan 0.000 0.508 134 G N -0.481 108.124 108.800 -0.324 0.000 2.334 134 G HA2 0.484 4.443 3.960 -0.002 0.000 0.261 134 G HA3 0.484 4.443 3.960 -0.002 0.000 0.261 134 G C -0.361 174.188 174.900 -0.585 0.000 1.257 134 G CA -0.007 44.676 45.100 -0.694 0.000 0.935 134 G HN 0.604 nan 8.290 nan 0.000 0.480 135 A N 2.037 124.529 122.820 -0.547 0.000 2.435 135 A HA 0.955 5.274 4.320 -0.002 0.000 0.296 135 A C -0.123 177.376 177.584 -0.142 0.000 1.147 135 A CA -0.493 51.421 52.037 -0.206 0.000 0.775 135 A CB 2.288 21.229 19.000 -0.098 0.000 1.340 135 A HN 1.251 nan 8.150 nan 0.000 0.427 136 T N -1.260 113.366 114.554 0.120 0.000 2.982 136 T HA 0.432 4.781 4.350 -0.002 0.000 0.321 136 T C 0.739 175.539 174.700 0.168 0.000 1.229 136 T CA 0.334 62.561 62.100 0.211 0.000 1.044 136 T CB 1.131 70.309 68.868 0.516 0.000 1.184 136 T HN 1.555 nan 8.240 nan 0.000 0.477 137 S N 2.414 118.191 115.700 0.128 0.000 2.603 137 S HA 0.134 4.603 4.470 -0.002 0.000 0.229 137 S C 2.089 176.744 174.600 0.091 0.000 0.972 137 S CA 0.568 58.819 58.200 0.085 0.000 0.935 137 S CB -0.323 62.910 63.200 0.055 0.000 0.769 137 S HN 0.897 nan 8.310 nan 0.000 0.536 138 A N 0.191 123.099 122.820 0.147 0.000 2.067 138 A HA 0.177 4.496 4.320 -0.002 0.000 0.217 138 A C 1.298 178.927 177.584 0.075 0.000 1.156 138 A CA 0.558 52.665 52.037 0.115 0.000 0.683 138 A CB -0.660 18.435 19.000 0.157 0.000 0.808 138 A HN 0.672 nan 8.150 nan 0.000 0.455 139 c N 1.944 120.589 118.600 0.074 0.000 2.878 139 c HA 0.385 4.954 4.570 -0.002 0.000 0.313 139 c C 0.757 174.854 174.090 0.012 0.000 1.397 139 c CA -0.610 55.711 56.329 -0.014 0.000 1.636 139 c CB -1.644 40.792 42.510 -0.123 0.000 2.075 139 c HN 0.555 nan 8.230 nan 0.000 0.518 140 T N -0.191 114.374 114.554 0.019 0.000 2.870 140 T HA 0.350 4.699 4.350 -0.002 0.000 0.300 140 T C -0.028 174.677 174.700 0.009 0.000 0.989 140 T CA -0.105 62.007 62.100 0.019 0.000 1.139 140 T CB 1.090 69.968 68.868 0.018 0.000 0.920 140 T HN 0.721 nan 8.240 nan 0.000 0.537 141 R N 2.807 123.315 120.500 0.012 0.000 3.189 141 R HA 0.345 4.684 4.340 -0.002 0.000 0.222 141 R C -0.558 175.749 176.300 0.012 0.000 1.735 141 R CA 0.071 56.176 56.100 0.009 0.000 1.129 141 R CB 0.107 30.411 30.300 0.007 0.000 1.549 141 R HN 1.000 nan 8.270 nan 0.000 0.525 145 S N 0.346 116.054 115.700 0.014 0.000 2.443 145 S HA 0.587 5.056 4.470 -0.002 0.000 0.284 145 S C 0.397 175.019 174.600 0.037 0.000 1.206 145 S CA 0.240 58.455 58.200 0.025 0.000 1.074 145 S CB 0.976 64.181 63.200 0.008 0.000 0.963 145 S HN 0.762 nan 8.310 nan 0.000 0.501 146 S N 1.955 117.694 115.700 0.065 0.000 2.993 146 S HA 0.909 5.378 4.470 -0.002 0.000 0.281 146 S C -1.242 173.483 174.600 0.208 0.000 1.033 146 S CA -0.486 57.774 58.200 0.100 0.000 0.950 146 S CB 0.687 63.926 63.200 0.065 0.000 1.349 146 S HN 0.533 nan 8.310 nan 0.000 0.652 147 F N -0.584 119.347 119.950 -0.032 0.000 2.985 147 F HA 0.492 5.018 4.527 -0.002 0.000 0.322 147 F C -1.816 173.922 175.800 -0.105 0.000 1.187 147 F CA -1.482 56.478 58.000 -0.066 0.000 0.910 147 F CB 0.320 39.364 39.000 0.074 0.000 1.411 147 F HN 0.639 nan 8.300 nan 0.000 0.492 148 Y N 2.289 122.076 120.300 -0.855 0.000 2.729 148 Y HA 0.298 4.847 4.550 -0.002 0.000 0.331 148 Y C 1.341 177.102 175.900 -0.233 0.000 1.208 148 Y CA 0.590 58.347 58.100 -0.571 0.000 1.521 148 Y CB 0.438 38.420 38.460 -0.795 0.000 1.233 148 Y HN 0.632 nan 8.280 nan 0.000 0.539 149 A N 2.840 125.674 122.820 0.024 0.000 2.070 149 A HA -0.132 4.187 4.320 -0.002 0.000 0.220 149 A C 1.663 179.280 177.584 0.054 0.000 1.159 149 A CA 1.299 53.365 52.037 0.049 0.000 0.656 149 A CB -0.123 18.898 19.000 0.036 0.000 0.800 149 A HN 0.767 nan 8.150 nan 0.000 0.453 150 E N -1.069 119.145 120.200 0.023 0.000 2.481 150 E HA 0.178 4.527 4.350 -0.002 0.000 0.198 150 E C 0.004 176.618 176.600 0.022 0.000 1.027 150 E CA 0.165 56.570 56.400 0.007 0.000 0.900 150 E CB 0.174 29.851 29.700 -0.039 0.000 0.993 150 E HN 0.483 nan 8.360 nan 0.000 0.482 151 M N 0.333 119.973 119.600 0.066 0.000 2.777 151 M HA 0.434 4.913 4.480 -0.002 0.000 0.307 151 M C -0.153 176.333 176.300 0.309 0.000 1.228 151 M CA -0.684 54.694 55.300 0.130 0.000 0.871 151 M CB 1.732 34.375 32.600 0.072 0.000 1.721 151 M HN -0.382 nan 8.290 nan 0.000 0.487 152 K N 0.909 121.482 120.400 0.288 0.000 2.541 152 K HA 0.254 4.573 4.320 -0.002 0.000 0.250 152 K C -1.612 175.060 176.600 0.120 0.000 0.950 152 K CA -0.311 56.114 56.287 0.230 0.000 0.805 152 K CB 2.244 34.816 32.500 0.121 0.000 1.166 152 K HN 0.678 nan 8.250 nan 0.000 0.430 153 W N 6.561 127.686 121.300 -0.291 0.000 2.481 153 W HA 0.251 4.910 4.660 -0.002 0.000 0.320 153 W C -0.775 175.568 176.519 -0.293 0.000 1.209 153 W CA -0.966 56.075 57.345 -0.506 0.000 1.400 153 W CB -0.174 28.646 29.460 -1.066 0.000 1.361 153 W HN 0.434 nan 8.180 nan 0.000 0.456 154 L N 8.532 129.874 121.223 0.198 0.000 2.312 154 L HA 0.450 4.789 4.340 -0.002 0.000 0.281 154 L C -0.194 176.932 176.870 0.427 0.000 1.070 154 L CA -0.996 53.971 54.840 0.211 0.000 0.805 154 L CB 0.693 42.865 42.059 0.188 0.000 1.174 154 L HN 0.188 nan 8.230 nan 0.000 0.434 155 L N -0.236 121.241 121.223 0.423 0.000 2.600 155 L HA 0.603 4.942 4.340 -0.002 0.000 0.257 155 L C -0.082 177.062 176.870 0.456 0.000 1.048 155 L CA -1.102 54.005 54.840 0.445 0.000 0.869 155 L CB 0.678 42.717 42.059 -0.033 0.000 1.482 155 L HN 0.340 nan 8.230 nan 0.000 0.408 156 S N 0.506 116.463 115.700 0.429 0.000 2.572 156 S HA 0.078 4.547 4.470 -0.002 0.000 0.267 156 S C 0.963 175.604 174.600 0.068 0.000 1.361 156 S CA -0.008 58.337 58.200 0.242 0.000 1.009 156 S CB -0.005 63.312 63.200 0.194 0.000 0.888 156 S HN 0.766 nan 8.310 nan 0.000 0.553 157 N N 2.071 120.784 118.700 0.022 0.000 2.443 157 N HA -0.066 4.673 4.740 -0.002 0.000 0.184 157 N C 0.913 176.410 175.510 -0.021 0.000 1.037 157 N CA 0.184 53.229 53.050 -0.009 0.000 0.896 157 N CB -0.553 37.924 38.487 -0.016 0.000 0.959 157 N HN 0.478 nan 8.380 nan 0.000 0.442 158 N N 0.298 118.994 118.700 -0.008 0.000 1.894 158 N HA -0.268 4.471 4.740 -0.002 0.000 0.214 158 N C 0.253 175.788 175.510 0.042 0.000 1.218 158 N CA 1.073 54.134 53.050 0.019 0.000 0.917 158 N CB -0.682 37.814 38.487 0.015 0.000 1.324 158 N HN 0.307 nan 8.380 nan 0.000 0.697 159 A N 0.549 123.394 122.820 0.042 0.000 2.483 159 A HA 0.489 4.808 4.320 -0.002 0.000 0.238 159 A C 0.636 178.281 177.584 0.101 0.000 1.070 159 A CA 0.258 52.327 52.037 0.054 0.000 0.770 159 A CB 0.350 19.371 19.000 0.036 0.000 1.008 159 A HN 0.314 nan 8.150 nan 0.000 0.497 160 A N 1.816 124.690 122.820 0.090 0.000 2.444 160 A HA 0.439 4.758 4.320 -0.002 0.000 0.273 160 A C -0.135 177.543 177.584 0.158 0.000 1.136 160 A CA -0.211 51.901 52.037 0.126 0.000 0.799 160 A CB -0.563 18.486 19.000 0.082 0.000 1.081 160 A HN 0.899 nan 8.150 nan 0.000 0.509 161 F N 6.534 126.543 119.950 0.098 0.000 2.506 161 F HA 0.342 4.867 4.527 -0.002 0.000 0.371 161 F C -1.505 174.336 175.800 0.068 0.000 1.078 161 F CA -1.756 56.314 58.000 0.116 0.000 1.195 161 F CB 0.790 39.912 39.000 0.202 0.000 1.099 161 F HN 0.433 nan 8.300 nan 0.000 0.548 162 P HA -0.023 nan 4.420 nan 0.000 0.271 162 P C -1.264 176.022 177.300 -0.024 0.000 1.216 162 P CA -0.344 62.701 63.100 -0.090 0.000 0.776 162 P CB 0.894 32.482 31.700 -0.187 0.000 0.881 163 Q N 2.465 122.257 119.800 -0.014 0.000 2.286 163 Q HA 0.251 4.590 4.340 -0.002 0.000 0.290 163 Q C -0.620 175.273 176.000 -0.178 0.000 1.049 163 Q CA 1.008 56.771 55.803 -0.065 0.000 0.923 163 Q CB 0.088 28.796 28.738 -0.051 0.000 1.183 163 Q HN 0.476 nan 8.270 nan 0.000 0.383 164 M N 2.401 121.791 119.600 -0.349 0.000 2.550 164 M HA 0.553 5.032 4.480 -0.002 0.000 0.292 164 M C -1.385 174.601 176.300 -0.524 0.000 1.221 164 M CA -0.396 54.614 55.300 -0.485 0.000 0.873 164 M CB 2.648 34.816 32.600 -0.721 0.000 1.727 164 M HN 0.630 nan 8.290 nan 0.000 0.459 165 T N 3.253 117.617 114.554 -0.317 0.000 2.928 165 T HA 0.560 4.909 4.350 -0.002 0.000 0.296 165 T C -1.326 173.316 174.700 -0.096 0.000 1.000 165 T CA -0.928 61.064 62.100 -0.181 0.000 0.989 165 T CB 1.390 70.193 68.868 -0.108 0.000 1.005 165 T HN 0.388 nan 8.240 nan 0.000 0.442 166 K N 1.891 122.281 120.400 -0.017 0.000 2.397 166 K HA 0.837 5.156 4.320 -0.002 0.000 0.253 166 K C -0.974 175.710 176.600 0.141 0.000 0.932 166 K CA -0.706 55.523 56.287 -0.097 0.000 0.795 166 K CB 2.555 34.697 32.500 -0.597 0.000 1.159 166 K HN 0.725 nan 8.250 nan 0.000 0.424 167 A N 2.642 125.637 122.820 0.292 0.000 2.386 167 A HA 0.676 4.995 4.320 -0.002 0.000 0.311 167 A C -1.878 176.063 177.584 0.594 0.000 1.068 167 A CA -0.678 51.574 52.037 0.357 0.000 0.743 167 A CB 1.144 20.242 19.000 0.163 0.000 1.258 167 A HN 0.677 nan 8.150 nan 0.000 0.429 168 Y N 1.760 122.266 120.300 0.344 0.000 2.386 168 Y HA 0.623 5.172 4.550 -0.002 0.000 0.334 168 Y C -0.276 175.693 175.900 0.116 0.000 1.002 168 Y CA -0.572 57.656 58.100 0.213 0.000 1.068 168 Y CB 1.419 39.972 38.460 0.155 0.000 1.203 168 Y HN 0.790 nan 8.280 nan 0.000 0.443 169 R N 4.748 124.908 120.500 -0.566 0.000 2.346 169 R HA 0.291 4.630 4.340 -0.002 0.000 0.311 169 R C -0.762 175.089 176.300 -0.748 0.000 0.983 169 R CA -0.744 55.084 56.100 -0.453 0.000 0.880 169 R CB 0.729 30.892 30.300 -0.228 0.000 1.100 169 R HN 0.790 nan 8.270 nan 0.000 0.453 170 N N 5.552 124.055 118.700 -0.329 0.000 2.427 170 N HA 0.016 4.755 4.740 -0.002 0.000 0.269 170 N C -1.901 173.564 175.510 -0.074 0.000 1.235 170 N CA -1.504 51.501 53.050 -0.075 0.000 0.934 170 N CB 1.148 39.715 38.487 0.134 0.000 1.121 170 N HN 0.449 nan 8.380 nan 0.000 0.480 171 P HA 0.144 nan 4.420 nan 0.000 0.262 171 P C 0.090 177.341 177.300 -0.082 0.000 1.304 171 P CA 0.306 63.361 63.100 -0.075 0.000 0.859 171 P CB 0.671 32.328 31.700 -0.072 0.000 1.310 172 R N 0.706 121.151 120.500 -0.092 0.000 2.719 172 R HA 0.284 4.623 4.340 -0.002 0.000 0.233 172 R C 1.430 177.677 176.300 -0.090 0.000 1.257 172 R CA -0.564 55.418 56.100 -0.196 0.000 1.109 172 R CB 0.381 30.336 30.300 -0.575 0.000 1.447 172 R HN -0.008 nan 8.270 nan 0.000 0.537 173 N N 0.837 119.474 118.700 -0.104 0.000 2.336 173 N HA -0.030 4.708 4.740 -0.002 0.000 0.189 173 N C -0.428 175.090 175.510 0.013 0.000 1.113 173 N CA 0.282 53.310 53.050 -0.037 0.000 0.858 173 N CB 0.442 38.902 38.487 -0.045 0.000 0.970 173 N HN 0.413 nan 8.380 nan 0.000 0.471 174 K N -0.267 120.157 120.400 0.039 0.000 2.480 174 K HA 0.609 4.928 4.320 -0.002 0.000 0.258 174 K C -3.334 173.408 176.600 0.237 0.000 0.990 174 K CA -2.075 54.289 56.287 0.129 0.000 0.857 174 K CB 1.487 34.067 32.500 0.134 0.000 1.384 174 K HN -0.308 nan 8.250 nan 0.000 0.446 175 P HA -0.004 nan 4.420 nan 0.000 0.266 175 P C -1.115 176.224 177.300 0.065 0.000 1.195 175 P CA -0.050 63.146 63.100 0.160 0.000 0.768 175 P CB 0.664 32.455 31.700 0.151 0.000 0.838 176 A N 3.540 126.360 122.820 0.000 0.000 2.274 176 A HA 0.415 4.734 4.320 -0.002 0.000 0.309 176 A C -0.571 176.863 177.584 -0.251 0.000 1.226 176 A CA -0.485 51.329 52.037 -0.371 0.000 0.853 176 A CB -0.041 18.883 19.000 -0.127 0.000 1.146 176 A HN 0.537 nan 8.150 nan 0.000 0.518 177 L N 5.324 126.295 121.223 -0.421 0.000 2.356 177 L HA 0.304 4.643 4.340 -0.002 0.000 0.282 177 L C -0.500 176.339 176.870 -0.052 0.000 1.132 177 L CA -0.273 54.467 54.840 -0.167 0.000 0.923 177 L CB -0.346 41.566 42.059 -0.245 0.000 1.278 177 L HN 0.509 nan 8.230 nan 0.000 0.436 178 I N 5.766 126.416 120.570 0.133 0.000 2.441 178 I HA 0.264 4.433 4.170 -0.002 0.000 0.287 178 I C 0.178 176.549 176.117 0.423 0.000 1.049 178 I CA -0.198 61.264 61.300 0.271 0.000 1.381 178 I CB 0.980 39.211 38.000 0.384 0.000 1.409 178 I HN 0.353 nan 8.210 nan 0.000 0.523 179 I N 6.525 127.313 120.570 0.362 0.000 2.569 179 I HA 0.472 4.641 4.170 -0.002 0.000 0.296 179 I C -0.601 175.750 176.117 0.390 0.000 1.028 179 I CA -0.581 60.879 61.300 0.266 0.000 1.082 179 I CB 1.683 39.713 38.000 0.051 0.000 1.264 179 I HN 0.785 nan 8.210 nan 0.000 0.429 180 W N 3.567 124.925 121.300 0.098 0.000 3.075 180 W HA 0.834 5.493 4.660 -0.002 0.000 0.334 180 W C -0.972 175.467 176.519 -0.132 0.000 1.243 180 W CA -1.092 56.198 57.345 -0.091 0.000 1.170 180 W CB 1.134 30.582 29.460 -0.020 0.000 1.452 180 W HN 0.688 nan 8.180 nan 0.000 0.572 181 G N 0.523 109.149 108.800 -0.288 0.000 2.524 181 G HA2 0.637 4.596 3.960 -0.002 0.000 0.310 181 G HA3 0.637 4.596 3.960 -0.002 0.000 0.310 181 G C -2.186 172.428 174.900 -0.476 0.000 1.279 181 G CA -1.105 43.594 45.100 -0.667 0.000 0.974 181 G HN 0.628 nan 8.290 nan 0.000 0.484 182 V N 2.304 121.937 119.914 -0.469 0.000 2.384 182 V HA 0.294 4.413 4.120 -0.002 0.000 0.287 182 V C -0.134 175.665 176.094 -0.493 0.000 1.020 182 V CA -0.861 61.220 62.300 -0.364 0.000 0.850 182 V CB 1.209 32.901 31.823 -0.217 0.000 0.987 182 V HN 0.841 nan 8.190 nan 0.000 0.436 183 H N 5.758 124.500 119.070 -0.547 0.000 2.723 183 H HA 0.316 4.871 4.556 -0.002 0.000 0.294 183 H C -0.813 174.301 175.328 -0.356 0.000 1.079 183 H CA -0.621 55.173 56.048 -0.423 0.000 1.411 183 H CB 0.524 30.062 29.762 -0.374 0.000 1.439 183 H HN 0.689 nan 8.280 nan 0.000 0.474 184 H N 4.185 122.996 119.070 -0.432 0.000 2.597 184 H HA 0.125 4.680 4.556 -0.002 0.000 0.303 184 H C 0.194 175.220 175.328 -0.502 0.000 1.057 184 H CA -0.639 55.203 56.048 -0.344 0.000 1.261 184 H CB 1.098 30.776 29.762 -0.141 0.000 1.397 184 H HN 0.547 nan 8.280 nan 0.000 0.461 185 S N 1.948 117.441 115.700 -0.344 0.000 2.600 185 S HA -0.076 4.393 4.470 -0.002 0.000 0.265 185 S C 1.618 176.244 174.600 0.043 0.000 1.325 185 S CA -0.603 57.530 58.200 -0.113 0.000 1.002 185 S CB 1.370 64.625 63.200 0.092 0.000 0.921 185 S HN 0.712 nan 8.310 nan 0.000 0.554 186 E N 1.060 121.329 120.200 0.116 0.000 2.153 186 E HA -0.103 4.246 4.350 -0.002 0.000 0.194 186 E C 0.536 177.174 176.600 0.064 0.000 0.988 186 E CA 1.180 57.633 56.400 0.089 0.000 0.811 186 E CB 0.123 29.884 29.700 0.101 0.000 0.746 186 E HN 0.655 nan 8.360 nan 0.000 0.466 187 S N -3.294 112.448 115.700 0.070 0.000 2.643 187 S HA 0.250 4.719 4.470 -0.002 0.000 0.270 187 S C 0.746 175.385 174.600 0.065 0.000 1.166 187 S CA -0.353 57.882 58.200 0.058 0.000 0.815 187 S CB 1.096 64.325 63.200 0.049 0.000 1.139 187 S HN -0.155 nan 8.310 nan 0.000 0.472 188 V N 1.784 121.731 119.914 0.056 0.000 2.332 188 V HA -0.163 3.955 4.120 -0.002 0.000 0.248 188 V C 2.718 178.849 176.094 0.062 0.000 1.055 188 V CA 2.743 65.079 62.300 0.059 0.000 1.038 188 V CB -1.305 30.547 31.823 0.048 0.000 0.651 188 V HN 0.923 nan 8.190 nan 0.000 0.450 189 S N -0.817 114.914 115.700 0.051 0.000 2.359 189 S HA -0.281 4.188 4.470 -0.002 0.000 0.224 189 S C 2.014 176.643 174.600 0.048 0.000 1.035 189 S CA 1.914 60.141 58.200 0.044 0.000 1.018 189 S CB -0.316 62.904 63.200 0.034 0.000 0.876 189 S HN 0.730 nan 8.310 nan 0.000 0.448 190 E N 0.773 121.010 120.200 0.060 0.000 2.106 190 E HA -0.188 4.161 4.350 -0.002 0.000 0.192 190 E C 2.259 178.908 176.600 0.082 0.000 0.984 190 E CA 0.771 57.211 56.400 0.067 0.000 0.806 190 E CB -0.091 29.669 29.700 0.100 0.000 0.750 190 E HN 0.558 nan 8.360 nan 0.000 0.458 191 Q N -0.149 119.730 119.800 0.132 0.000 2.084 191 Q HA -0.156 4.183 4.340 -0.002 0.000 0.202 191 Q C 1.930 178.033 176.000 0.171 0.000 0.978 191 Q CA 2.198 58.134 55.803 0.223 0.000 0.844 191 Q CB -0.005 28.855 28.738 0.204 0.000 0.898 191 Q HN 0.205 nan 8.270 nan 0.000 0.426 192 T N 0.824 115.442 114.554 0.107 0.000 2.746 192 T HA -0.178 4.171 4.350 -0.002 0.000 0.267 192 T C 1.614 176.336 174.700 0.037 0.000 1.039 192 T CA 1.547 63.697 62.100 0.082 0.000 1.142 192 T CB -0.185 68.720 68.868 0.062 0.000 0.866 192 T HN 0.314 nan 8.240 nan 0.000 0.444 193 K N 0.739 121.138 120.400 -0.001 0.000 2.026 193 K HA -0.034 4.285 4.320 -0.002 0.000 0.208 193 K C 2.209 178.735 176.600 -0.122 0.000 1.048 193 K CA 1.188 57.447 56.287 -0.046 0.000 0.929 193 K CB -0.252 32.219 32.500 -0.048 0.000 0.713 193 K HN 0.296 nan 8.250 nan 0.000 0.439 194 L N -0.777 120.289 121.223 -0.261 0.000 2.109 194 L HA -0.117 4.222 4.340 -0.002 0.000 0.207 194 L C 1.338 177.894 176.870 -0.524 0.000 1.086 194 L CA 1.197 55.684 54.840 -0.588 0.000 0.760 194 L CB -0.177 41.208 42.059 -1.124 0.000 0.910 194 L HN 0.266 nan 8.230 nan 0.000 0.437 195 Y N -0.840 119.518 120.300 0.096 0.000 2.563 195 Y HA 0.494 5.043 4.550 -0.002 0.000 0.250 195 Y C 1.087 177.077 175.900 0.150 0.000 1.126 195 Y CA -0.104 58.066 58.100 0.116 0.000 1.231 195 Y CB 0.665 39.125 38.460 -0.000 0.000 1.288 195 Y HN 0.130 nan 8.280 nan 0.000 0.537 196 G N 1.254 110.174 108.800 0.199 0.000 2.730 196 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.686 196 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.686 196 G C -0.110 174.874 174.900 0.140 0.000 1.343 196 G CA -0.550 44.643 45.100 0.155 0.000 0.826 196 G HN 0.469 nan 8.290 nan 0.000 0.582 197 S N 0.168 115.928 115.700 0.100 0.000 2.617 197 S HA 0.881 5.350 4.470 -0.002 0.000 0.259 197 S C 1.211 175.861 174.600 0.084 0.000 1.301 197 S CA 0.823 59.073 58.200 0.084 0.000 0.984 197 S CB 1.408 64.644 63.200 0.061 0.000 0.954 197 S HN 2.962 nan 8.310 nan 0.000 0.572 198 G N 0.541 109.382 108.800 0.069 0.000 2.712 198 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.683 198 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.683 198 G C -0.698 174.239 174.900 0.062 0.000 1.320 198 G CA -0.554 44.582 45.100 0.060 0.000 0.847 198 G HN 0.905 nan 8.290 nan 0.000 0.553 199 N N 0.238 118.968 118.700 0.049 0.000 2.467 199 N HA 0.432 5.171 4.740 -0.002 0.000 0.262 199 N C -0.219 175.316 175.510 0.042 0.000 1.234 199 N CA 0.110 53.186 53.050 0.043 0.000 0.952 199 N CB 0.581 39.088 38.487 0.033 0.000 1.158 199 N HN 0.474 nan 8.380 nan 0.000 0.463 200 K N 1.831 122.250 120.400 0.031 0.000 2.378 200 K HA 0.479 4.798 4.320 -0.002 0.000 0.252 200 K C -0.955 175.659 176.600 0.023 0.000 0.931 200 K CA -0.693 55.603 56.287 0.016 0.000 0.794 200 K CB 2.164 34.647 32.500 -0.029 0.000 1.181 200 K HN 0.421 nan 8.250 nan 0.000 0.425 201 L N 2.985 124.226 121.223 0.030 0.000 2.431 201 L HA 0.576 4.915 4.340 -0.002 0.000 0.266 201 L C -1.446 175.466 176.870 0.070 0.000 0.978 201 L CA -0.518 54.350 54.840 0.047 0.000 0.822 201 L CB 1.618 43.692 42.059 0.026 0.000 1.310 201 L HN 0.595 nan 8.230 nan 0.000 0.409 202 I N 3.451 124.096 120.570 0.125 0.000 2.436 202 I HA 0.484 4.653 4.170 -0.002 0.000 0.289 202 I C -0.695 175.536 176.117 0.189 0.000 1.010 202 I CA -0.256 61.137 61.300 0.155 0.000 1.098 202 I CB 2.154 40.299 38.000 0.241 0.000 1.266 202 I HN 0.532 nan 8.210 nan 0.000 0.434 203 T N 5.480 120.088 114.554 0.091 0.000 2.812 203 T HA 0.548 4.897 4.350 -0.002 0.000 0.282 203 T C -0.492 174.211 174.700 0.005 0.000 0.990 203 T CA -0.545 61.583 62.100 0.046 0.000 0.960 203 T CB 1.961 70.818 68.868 -0.018 0.000 0.948 203 T HN 0.156 nan 8.240 nan 0.000 0.438 204 V N 4.350 124.272 119.914 0.013 0.000 2.407 204 V HA 0.576 4.695 4.120 -0.002 0.000 0.291 204 V C -0.107 175.967 176.094 -0.033 0.000 1.018 204 V CA -0.806 61.392 62.300 -0.171 0.000 0.842 204 V CB 1.468 33.049 31.823 -0.403 0.000 0.996 204 V HN 0.722 nan 8.190 nan 0.000 0.426 205 R N 2.727 123.143 120.500 -0.140 0.000 2.532 205 R HA 0.708 5.047 4.340 -0.002 0.000 0.297 205 R C -0.410 175.860 176.300 -0.050 0.000 0.984 205 R CA -0.271 55.809 56.100 -0.033 0.000 0.884 205 R CB 2.419 32.686 30.300 -0.055 0.000 1.182 205 R HN 0.887 nan 8.270 nan 0.000 0.442 206 S N -0.123 115.604 115.700 0.046 0.000 2.751 206 S HA 0.221 4.690 4.470 -0.002 0.000 0.310 206 S C 0.893 175.523 174.600 0.050 0.000 1.128 206 S CA -0.523 57.698 58.200 0.035 0.000 0.931 206 S CB 1.628 64.862 63.200 0.057 0.000 1.177 206 S HN 0.544 nan 8.310 nan 0.000 0.530 207 S N -0.383 115.342 115.700 0.042 0.000 2.595 207 S HA 0.130 4.599 4.470 -0.002 0.000 0.235 207 S C 0.874 175.504 174.600 0.049 0.000 0.974 207 S CA 0.396 58.617 58.200 0.035 0.000 0.942 207 S CB -0.559 62.658 63.200 0.027 0.000 0.766 207 S HN 0.713 nan 8.310 nan 0.000 0.536 208 K N -1.199 119.251 120.400 0.083 0.000 2.511 208 K HA 0.257 4.576 4.320 -0.002 0.000 0.209 208 K C -0.675 176.006 176.600 0.135 0.000 1.301 208 K CA -0.099 56.246 56.287 0.097 0.000 0.967 208 K CB 0.716 33.283 32.500 0.113 0.000 1.109 208 K HN 0.460 nan 8.250 nan 0.000 0.561 209 Y N 1.651 121.958 120.300 0.011 0.000 2.446 209 Y HA 0.346 4.895 4.550 -0.002 0.000 0.345 209 Y C -1.423 174.467 175.900 -0.016 0.000 0.984 209 Y CA -0.624 57.485 58.100 0.015 0.000 1.058 209 Y CB 1.833 40.328 38.460 0.057 0.000 1.220 209 Y HN -0.177 nan 8.280 nan 0.000 0.455 210 Q N 5.538 125.065 119.800 -0.455 0.000 2.406 210 Q HA 0.340 4.679 4.340 -0.002 0.000 0.244 210 Q C -2.055 173.654 176.000 -0.485 0.000 0.884 210 Q CA -0.665 54.952 55.803 -0.310 0.000 0.813 210 Q CB 1.287 29.919 28.738 -0.177 0.000 1.368 210 Q HN 0.712 nan 8.270 nan 0.000 0.439 211 Q N 1.178 120.748 119.800 -0.383 0.000 2.379 211 Q HA 0.545 4.884 4.340 -0.002 0.000 0.278 211 Q C -1.346 174.386 176.000 -0.447 0.000 1.068 211 Q CA -0.588 54.940 55.803 -0.459 0.000 0.816 211 Q CB 2.784 31.219 28.738 -0.505 0.000 1.387 211 Q HN 0.619 nan 8.270 nan 0.000 0.413 212 S N 1.200 116.541 115.700 -0.599 0.000 2.537 212 S HA 0.808 5.277 4.470 -0.002 0.000 0.301 212 S C -1.025 173.150 174.600 -0.709 0.000 1.092 212 S CA -0.451 57.481 58.200 -0.446 0.000 1.048 212 S CB 0.677 63.746 63.200 -0.219 0.000 1.053 212 S HN 0.356 nan 8.310 nan 0.000 0.501 213 F N 1.037 121.008 119.950 0.035 0.000 2.557 213 F HA 0.464 4.990 4.527 -0.002 0.000 0.316 213 F C 0.489 176.311 175.800 0.036 0.000 1.141 213 F CA -0.764 57.264 58.000 0.046 0.000 0.922 213 F CB 2.046 41.099 39.000 0.088 0.000 1.194 213 F HN 0.496 nan 8.300 nan 0.000 0.443 214 T N 0.921 115.592 114.554 0.194 0.000 2.829 214 T HA 0.657 5.006 4.350 -0.002 0.000 0.280 214 T C -2.801 171.978 174.700 0.131 0.000 0.999 214 T CA -2.370 59.802 62.100 0.120 0.000 0.983 214 T CB 1.799 70.713 68.868 0.076 0.000 0.968 214 T HN 0.242 nan 8.240 nan 0.000 0.446 215 P HA 0.284 nan 4.420 nan 0.000 0.275 215 P C -0.856 176.548 177.300 0.174 0.000 1.227 215 P CA -0.403 62.694 63.100 -0.005 0.000 0.781 215 P CB 0.430 32.037 31.700 -0.155 0.000 0.906 216 N N 3.201 122.152 118.700 0.418 0.000 2.800 216 N HA 0.249 4.988 4.740 -0.002 0.000 0.240 216 N C -2.402 173.201 175.510 0.154 0.000 1.096 216 N CA -2.340 50.835 53.050 0.209 0.000 0.877 216 N CB 0.208 38.763 38.487 0.114 0.000 1.138 216 N HN 0.188 nan 8.380 nan 0.000 0.509 217 P HA 0.285 nan 4.420 nan 0.000 0.272 217 P C 0.539 177.866 177.300 0.046 0.000 1.223 217 P CA 0.198 63.340 63.100 0.069 0.000 0.784 217 P CB 1.506 33.242 31.700 0.061 0.000 0.923 218 G N 0.250 109.073 108.800 0.037 0.000 3.819 218 G HA2 0.249 4.208 3.960 -0.002 0.000 0.210 218 G HA3 0.249 4.208 3.960 -0.002 0.000 0.210 218 G C -0.420 174.492 174.900 0.020 0.000 1.018 218 G CA 0.401 45.516 45.100 0.024 0.000 0.882 218 G HN 0.838 nan 8.290 nan 0.000 0.377 219 A N 0.838 123.667 122.820 0.015 0.000 2.476 219 A HA 0.786 5.104 4.320 -0.002 0.000 0.280 219 A C 0.290 177.888 177.584 0.023 0.000 1.081 219 A CA -0.267 51.776 52.037 0.010 0.000 0.753 219 A CB 1.092 20.085 19.000 -0.012 0.000 1.248 219 A HN 0.419 nan 8.150 nan 0.000 0.424 230 I N 1.988 122.716 120.570 0.263 0.000 2.411 230 I HA 0.291 4.460 4.170 -0.002 0.000 0.284 230 I C -0.917 174.909 176.117 -0.484 0.000 1.012 230 I CA -0.848 60.348 61.300 -0.174 0.000 1.119 230 I CB 1.969 39.733 38.000 -0.394 0.000 1.261 230 I HN 0.471 nan 8.210 nan 0.000 0.448 231 D N 6.304 126.415 120.400 -0.481 0.000 2.198 231 D HA 0.414 5.053 4.640 -0.002 0.000 0.245 231 D C -0.710 174.941 176.300 -1.082 0.000 1.079 231 D CA 0.082 53.732 54.000 -0.584 0.000 0.854 231 D CB 1.513 42.165 40.800 -0.246 0.000 1.148 231 D HN 0.101 nan 8.370 nan 0.000 0.456 232 F N 1.909 121.304 119.950 -0.926 0.000 2.422 232 F HA 0.318 4.844 4.527 -0.002 0.000 0.333 232 F C 1.063 176.153 175.800 -1.183 0.000 1.095 232 F CA -0.524 56.785 58.000 -1.151 0.000 1.038 232 F CB 1.303 39.346 39.000 -1.596 0.000 1.156 232 F HN 0.174 nan 8.300 nan 0.000 0.483 233 H N 1.951 120.590 119.070 -0.719 0.000 2.834 233 H HA 0.397 4.952 4.556 -0.002 0.000 0.369 233 H C -1.058 173.634 175.328 -1.059 0.000 1.174 233 H CA -0.885 54.636 56.048 -0.878 0.000 1.165 233 H CB 2.552 31.578 29.762 -1.227 0.000 1.820 233 H HN 0.781 nan 8.280 nan 0.000 0.558 234 W N 1.103 121.987 121.300 -0.693 0.000 3.137 234 W HA 0.514 5.173 4.660 -0.002 0.000 0.324 234 W C -2.251 174.247 176.519 -0.035 0.000 1.253 234 W CA -1.048 56.106 57.345 -0.319 0.000 1.183 234 W CB 0.758 30.187 29.460 -0.051 0.000 1.424 234 W HN 0.513 nan 8.180 nan 0.000 0.566 235 L N 0.045 121.470 121.223 0.336 0.000 2.479 235 L HA 0.769 5.108 4.340 -0.002 0.000 0.255 235 L C -1.642 175.431 176.870 0.338 0.000 1.026 235 L CA -1.495 53.431 54.840 0.145 0.000 0.842 235 L CB 1.446 43.380 42.059 -0.209 0.000 1.444 235 L HN 0.402 nan 8.230 nan 0.000 0.409 236 L N 2.174 123.569 121.223 0.287 0.000 2.265 236 L HA 0.526 4.865 4.340 -0.002 0.000 0.289 236 L C -0.696 176.273 176.870 0.165 0.000 1.033 236 L CA -0.514 54.470 54.840 0.240 0.000 0.814 236 L CB 1.510 43.736 42.059 0.278 0.000 1.203 236 L HN 0.546 nan 8.230 nan 0.000 0.423 237 L N 3.936 125.240 121.223 0.136 0.000 2.260 237 L HA 0.346 4.685 4.340 -0.002 0.000 0.289 237 L C -0.080 176.866 176.870 0.126 0.000 1.057 237 L CA -0.031 54.885 54.840 0.127 0.000 0.811 237 L CB 0.510 42.659 42.059 0.149 0.000 1.184 237 L HN 0.422 nan 8.230 nan 0.000 0.429 238 D N 6.861 127.328 120.400 0.111 0.000 2.423 238 D HA 0.103 4.742 4.640 -0.002 0.000 0.238 238 D C -2.292 174.065 176.300 0.094 0.000 1.142 238 D CA -1.016 53.046 54.000 0.102 0.000 0.884 238 D CB 0.455 41.305 40.800 0.083 0.000 1.199 238 D HN 0.372 nan 8.370 nan 0.000 0.438 239 P HA -0.042 nan 4.420 nan 0.000 0.262 239 P C 0.528 177.849 177.300 0.036 0.000 1.182 239 P CA 0.545 63.686 63.100 0.069 0.000 0.761 239 P CB 0.348 32.081 31.700 0.054 0.000 0.795 240 N N 0.297 119.004 118.700 0.011 0.000 2.967 240 N HA -0.200 4.539 4.740 -0.002 0.000 0.218 240 N C -0.140 175.363 175.510 -0.011 0.000 0.870 240 N CA 1.507 54.550 53.050 -0.011 0.000 1.030 240 N CB -1.645 36.839 38.487 -0.005 0.000 1.027 240 N HN 0.479 nan 8.380 nan 0.000 0.603 241 D N -0.366 120.039 120.400 0.009 0.000 2.313 241 D HA 0.399 5.038 4.640 -0.002 0.000 0.247 241 D C -0.445 175.854 176.300 -0.001 0.000 1.094 241 D CA 0.544 54.552 54.000 0.013 0.000 0.925 241 D CB 0.814 41.637 40.800 0.038 0.000 1.188 241 D HN 0.167 nan 8.370 nan 0.000 0.430 242 T N 1.442 115.996 114.554 -0.000 0.000 2.823 242 T HA 0.398 4.747 4.350 -0.002 0.000 0.279 242 T C -0.671 174.033 174.700 0.006 0.000 0.998 242 T CA -0.630 61.470 62.100 -0.001 0.000 0.994 242 T CB 1.585 70.449 68.868 -0.006 0.000 0.960 242 T HN 0.194 nan 8.240 nan 0.000 0.448 243 V N 3.427 123.358 119.914 0.028 0.000 2.427 243 V HA 0.629 4.748 4.120 -0.002 0.000 0.286 243 V C -0.478 175.496 176.094 -0.199 0.000 1.034 243 V CA -0.102 62.129 62.300 -0.115 0.000 0.893 243 V CB 1.608 33.352 31.823 -0.132 0.000 0.982 243 V HN 1.022 nan 8.190 nan 0.000 0.452 244 T N 7.808 122.154 114.554 -0.345 0.000 2.809 244 T HA 0.555 4.904 4.350 -0.002 0.000 0.284 244 T C -0.852 173.594 174.700 -0.423 0.000 0.992 244 T CA 0.070 62.014 62.100 -0.259 0.000 0.957 244 T CB 0.660 69.461 68.868 -0.113 0.000 0.942 244 T HN 0.412 nan 8.240 nan 0.000 0.439 245 F N 2.797 122.733 119.950 -0.023 0.000 2.411 245 F HA 0.489 5.015 4.527 -0.002 0.000 0.352 245 F C 1.113 176.872 175.800 -0.069 0.000 1.123 245 F CA -0.886 57.057 58.000 -0.094 0.000 1.044 245 F CB 1.443 40.390 39.000 -0.087 0.000 1.135 245 F HN 0.441 nan 8.300 nan 0.000 0.461 246 T N 1.698 116.288 114.554 0.060 0.000 2.807 246 T HA 0.820 5.169 4.350 -0.002 0.000 0.279 246 T C -0.953 173.741 174.700 -0.010 0.000 0.993 246 T CA -0.707 61.355 62.100 -0.064 0.000 0.970 246 T CB 1.209 70.030 68.868 -0.078 0.000 0.950 246 T HN 0.472 nan 8.240 nan 0.000 0.441 247 F N 0.889 120.742 119.950 -0.161 0.000 2.688 247 F HA 0.585 5.111 4.527 -0.002 0.000 0.308 247 F C -0.296 175.513 175.800 0.015 0.000 1.117 247 F CA -1.167 56.732 58.000 -0.168 0.000 0.976 247 F CB 1.080 39.817 39.000 -0.440 0.000 1.291 247 F HN 0.491 nan 8.300 nan 0.000 0.439 248 N N 0.765 119.554 118.700 0.148 0.000 2.235 248 N HA 0.558 5.297 4.740 -0.002 0.000 0.231 248 N C 0.052 175.605 175.510 0.072 0.000 1.177 248 N CA 0.178 53.363 53.050 0.225 0.000 0.874 248 N CB 1.230 39.798 38.487 0.135 0.000 1.097 248 N HN 1.454 nan 8.380 nan 0.000 0.518 249 G N -1.310 107.322 108.800 -0.279 0.000 2.369 249 G HA2 0.472 4.431 3.960 -0.002 0.000 0.307 249 G HA3 0.472 4.431 3.960 -0.002 0.000 0.307 249 G C -0.298 174.136 174.900 -0.777 0.000 1.327 249 G CA -0.054 44.526 45.100 -0.866 0.000 0.963 249 G HN 0.983 nan 8.290 nan 0.000 0.590 250 A N -1.605 120.272 122.820 -1.573 0.000 2.816 250 A HA -0.070 4.249 4.320 -0.002 0.000 0.270 250 A C 0.330 177.625 177.584 -0.482 0.000 1.413 250 A CA 2.038 53.432 52.037 -1.072 0.000 0.866 250 A CB -1.854 16.800 19.000 -0.578 0.000 1.032 250 A HN 2.283 nan 8.150 nan 0.000 0.642 251 F N 0.670 120.236 119.950 -0.640 0.000 2.415 251 F HA 0.627 5.153 4.527 -0.002 0.000 0.348 251 F C -0.126 175.394 175.800 -0.466 0.000 1.119 251 F CA -1.931 55.738 58.000 -0.551 0.000 1.069 251 F CB 0.764 39.253 39.000 -0.852 0.000 1.124 251 F HN 0.136 nan 8.300 nan 0.000 0.472 252 I N 6.432 126.416 120.570 -0.978 0.000 2.307 252 I HA 0.348 4.517 4.170 -0.002 0.000 0.289 252 I C 0.329 175.784 176.117 -1.105 0.000 1.021 252 I CA -0.570 60.259 61.300 -0.785 0.000 1.224 252 I CB 0.260 37.954 38.000 -0.510 0.000 1.376 252 I HN 0.659 nan 8.210 nan 0.000 0.470 253 A N 10.057 132.386 122.820 -0.819 0.000 2.316 253 A HA 0.752 5.071 4.320 -0.002 0.000 0.284 253 A C -2.353 175.125 177.584 -0.176 0.000 1.115 253 A CA -1.281 50.380 52.037 -0.627 0.000 0.812 253 A CB 0.231 19.127 19.000 -0.172 0.000 1.064 253 A HN 0.456 nan 8.150 nan 0.000 0.489 254 P HA 0.180 nan 4.420 nan 0.000 0.279 254 P C -0.488 176.888 177.300 0.127 0.000 1.239 254 P CA 0.170 63.291 63.100 0.035 0.000 0.789 254 P CB 1.621 33.351 31.700 0.050 0.000 0.933 255 D N 2.063 122.505 120.400 0.070 0.000 2.490 255 D HA 0.064 4.703 4.640 -0.002 0.000 0.244 255 D C 0.317 176.587 176.300 -0.051 0.000 0.979 255 D CA 0.798 54.839 54.000 0.068 0.000 0.924 255 D CB 0.557 41.420 40.800 0.105 0.000 1.075 255 D HN 0.219 nan 8.370 nan 0.000 0.488 256 R N -0.522 119.943 120.500 -0.058 0.000 2.787 256 R HA 0.602 4.941 4.340 -0.002 0.000 0.271 256 R C -0.569 175.640 176.300 -0.151 0.000 0.993 256 R CA -0.536 55.505 56.100 -0.098 0.000 0.993 256 R CB 2.023 32.297 30.300 -0.044 0.000 1.155 256 R HN -0.043 nan 8.270 nan 0.000 0.486 257 T N -0.574 113.854 114.554 -0.210 0.000 2.910 257 T HA 0.537 4.886 4.350 -0.002 0.000 0.287 257 T C -0.698 173.816 174.700 -0.311 0.000 1.050 257 T CA -0.503 61.430 62.100 -0.279 0.000 1.011 257 T CB 1.351 69.976 68.868 -0.405 0.000 1.195 257 T HN 0.456 nan 8.240 nan 0.000 0.540 258 S N 0.774 116.203 115.700 -0.451 0.000 2.532 258 S HA 0.779 5.248 4.470 -0.002 0.000 0.301 258 S C -1.485 172.626 174.600 -0.815 0.000 1.083 258 S CA -0.483 57.456 58.200 -0.435 0.000 1.025 258 S CB 0.745 63.775 63.200 -0.285 0.000 1.056 258 S HN 0.551 nan 8.310 nan 0.000 0.494 259 F N 1.545 121.320 119.950 -0.293 0.000 2.547 259 F HA 0.552 5.078 4.527 -0.002 0.000 0.316 259 F C -0.517 175.115 175.800 -0.280 0.000 1.121 259 F CA -0.949 56.834 58.000 -0.361 0.000 0.911 259 F CB 1.051 39.950 39.000 -0.168 0.000 1.179 259 F HN 0.417 nan 8.300 nan 0.000 0.443 260 F N 1.979 121.997 119.950 0.113 0.000 2.406 260 F HA 0.507 5.034 4.527 -0.002 0.000 0.327 260 F C 0.864 176.668 175.800 0.007 0.000 1.153 260 F CA -0.881 57.121 58.000 0.005 0.000 1.218 260 F CB 0.450 39.444 39.000 -0.009 0.000 1.215 260 F HN 0.335 nan 8.300 nan 0.000 0.570 264 E N 0.180 120.374 120.200 -0.010 0.000 2.266 264 E HA 0.631 4.980 4.350 -0.002 0.000 0.268 264 E C -0.818 175.772 176.600 -0.017 0.000 0.879 264 E CA -0.389 56.000 56.400 -0.018 0.000 0.762 264 E CB 2.109 31.808 29.700 -0.002 0.000 1.199 264 E HN 0.765 nan 8.360 nan 0.000 0.422 265 S N 2.920 118.604 115.700 -0.026 0.000 2.615 265 S HA 0.572 5.041 4.470 -0.002 0.000 0.269 265 S C -1.174 173.418 174.600 -0.013 0.000 1.161 265 S CA -0.966 57.225 58.200 -0.014 0.000 0.817 265 S CB 0.733 63.924 63.200 -0.014 0.000 1.131 265 S HN 0.401 nan 8.310 nan 0.000 0.467 266 L N 0.524 121.744 121.223 -0.005 0.000 2.330 266 L HA 0.856 5.195 4.340 -0.002 0.000 0.271 266 L C 0.369 177.216 176.870 -0.040 0.000 1.013 266 L CA -0.902 53.938 54.840 -0.000 0.000 0.816 266 L CB 2.004 44.098 42.059 0.059 0.000 1.287 266 L HN 1.006 nan 8.230 nan 0.000 0.435 267 G N 1.024 109.800 108.800 -0.040 0.000 2.557 267 G HA2 0.613 4.572 3.960 -0.002 0.000 0.310 267 G HA3 0.613 4.572 3.960 -0.002 0.000 0.310 267 G C -1.048 173.817 174.900 -0.059 0.000 1.328 267 G CA -0.314 44.745 45.100 -0.069 0.000 0.945 267 G HN 0.280 nan 8.290 nan 0.000 0.494 268 V N 1.722 121.580 119.914 -0.095 0.000 2.581 268 V HA 0.482 4.601 4.120 -0.002 0.000 0.303 268 V C -0.167 175.875 176.094 -0.087 0.000 1.041 268 V CA -0.983 61.275 62.300 -0.071 0.000 0.907 268 V CB 1.742 33.502 31.823 -0.106 0.000 0.994 268 V HN 0.732 nan 8.190 nan 0.000 0.442 269 Q N 2.248 122.012 119.800 -0.060 0.000 2.340 269 Q HA 0.695 5.034 4.340 -0.002 0.000 0.259 269 Q C -0.450 175.512 176.000 -0.064 0.000 0.964 269 Q CA -0.068 55.694 55.803 -0.069 0.000 0.900 269 Q CB 1.768 30.473 28.738 -0.054 0.000 1.228 269 Q HN 0.831 nan 8.270 nan 0.000 0.449 270 S N 1.489 117.140 115.700 -0.081 0.000 2.565 270 S HA 0.208 4.677 4.470 -0.002 0.000 0.274 270 S C -1.182 173.369 174.600 -0.081 0.000 1.144 270 S CA -0.601 57.550 58.200 -0.083 0.000 0.849 270 S CB 1.245 64.385 63.200 -0.101 0.000 1.103 270 S HN 0.563 nan 8.310 nan 0.000 0.455 271 D N 1.580 121.939 120.400 -0.069 0.000 2.398 271 D HA 0.329 4.968 4.640 -0.002 0.000 0.210 271 D C 0.671 176.938 176.300 -0.056 0.000 1.094 271 D CA 0.259 54.224 54.000 -0.059 0.000 0.839 271 D CB 0.730 41.502 40.800 -0.046 0.000 0.963 271 D HN 0.671 nan 8.370 nan 0.000 0.506 272 A N 2.105 124.886 122.820 -0.065 0.000 2.520 272 A HA 0.343 4.662 4.320 -0.002 0.000 0.245 272 A C -2.169 175.385 177.584 -0.050 0.000 1.072 272 A CA -0.719 51.284 52.037 -0.056 0.000 0.761 272 A CB -0.047 18.911 19.000 -0.070 0.000 1.004 272 A HN -0.086 nan 8.150 nan 0.000 0.499 273 P HA 0.175 nan 4.420 nan 0.000 0.269 273 P C -0.484 176.799 177.300 -0.029 0.000 1.215 273 P CA -0.020 63.063 63.100 -0.030 0.000 0.780 273 P CB 0.355 32.044 31.700 -0.018 0.000 0.898 274 L N 2.089 123.293 121.223 -0.032 0.000 2.397 274 L HA 0.320 4.659 4.340 -0.002 0.000 0.271 274 L C 0.763 177.628 176.870 -0.009 0.000 1.148 274 L CA 0.402 55.224 54.840 -0.029 0.000 0.825 274 L CB 0.177 42.215 42.059 -0.036 0.000 1.117 274 L HN 0.406 nan 8.230 nan 0.000 0.456 275 D N -0.330 120.073 120.400 0.005 0.000 2.732 275 D HA 0.270 4.909 4.640 -0.002 0.000 0.292 275 D C 0.517 176.831 176.300 0.023 0.000 1.135 275 D CA 0.500 54.509 54.000 0.015 0.000 1.071 275 D CB 1.739 42.553 40.800 0.023 0.000 1.457 275 D HN 0.550 nan 8.370 nan 0.000 0.547 276 S N -1.834 113.880 115.700 0.023 0.000 2.967 276 S HA -0.283 4.186 4.470 -0.002 0.000 0.297 276 S C 0.541 175.157 174.600 0.026 0.000 1.312 276 S CA 1.425 59.638 58.200 0.021 0.000 1.163 276 S CB -3.031 60.178 63.200 0.016 0.000 1.377 276 S HN 1.000 nan 8.310 nan 0.000 0.724 277 c N 0.362 118.984 118.600 0.036 0.000 2.563 277 c HA 0.882 5.451 4.570 -0.002 0.000 0.314 277 c C 0.001 174.127 174.090 0.059 0.000 1.199 277 c CA -1.207 55.147 56.329 0.042 0.000 1.564 277 c CB 1.326 43.861 42.510 0.043 0.000 2.173 277 c HN 0.713 nan 8.230 nan 0.000 0.485 278 R N 1.303 121.832 120.500 0.049 0.000 2.486 278 R HA 0.714 5.053 4.340 -0.002 0.000 0.286 278 R C 0.043 176.371 176.300 0.047 0.000 0.999 278 R CA 0.378 56.513 56.100 0.059 0.000 0.993 278 R CB 1.334 31.656 30.300 0.037 0.000 1.084 278 R HN 1.267 nan 8.270 nan 0.000 0.487 279 G N 1.223 110.062 108.800 0.065 0.000 2.632 279 G HA2 0.232 4.191 3.960 -0.002 0.000 0.292 279 G HA3 0.232 4.191 3.960 -0.002 0.000 0.292 279 G C -1.215 173.582 174.900 -0.171 0.000 1.465 279 G CA -0.535 44.513 45.100 -0.088 0.000 0.824 279 G HN 0.636 nan 8.290 nan 0.000 0.509 280 D N -0.665 119.501 120.400 -0.390 0.000 2.525 280 D HA 0.155 4.794 4.640 -0.002 0.000 0.231 280 D C -0.248 175.773 176.300 -0.464 0.000 1.216 280 D CA 0.166 53.995 54.000 -0.286 0.000 0.813 280 D CB 1.204 41.948 40.800 -0.092 0.000 1.108 280 D HN 0.388 nan 8.370 nan 0.000 0.524 281 c N 1.473 119.608 118.600 -0.775 0.000 2.346 281 c HA 0.689 5.258 4.570 -0.002 0.000 0.326 281 c C -1.261 172.433 174.090 -0.659 0.000 1.224 281 c CA -0.514 55.519 56.329 -0.494 0.000 1.408 281 c CB -1.076 41.295 42.510 -0.232 0.000 2.089 281 c HN -0.049 nan 8.230 nan 0.000 0.456 282 F N 4.432 124.435 119.950 0.088 0.000 2.593 282 F HA 0.761 5.288 4.527 -0.001 0.000 0.320 282 F C 0.333 176.232 175.800 0.164 0.000 1.060 282 F CA -0.280 57.778 58.000 0.097 0.000 0.940 282 F CB 1.583 40.594 39.000 0.019 0.000 1.268 282 F HN 0.838 nan 8.300 nan 0.000 0.475 283 H N -3.356 115.827 119.070 0.187 0.000 2.932 283 H HA 0.342 4.897 4.556 -0.002 0.000 0.307 283 H C 0.313 175.680 175.328 0.065 0.000 1.391 283 H CA -0.497 55.604 56.048 0.088 0.000 1.130 283 H CB 0.754 30.545 29.762 0.048 0.000 1.836 283 H HN 0.379 nan 8.280 nan 0.000 0.522 284 S N -0.573 115.125 115.700 -0.003 0.000 2.420 284 S HA -0.134 4.335 4.470 -0.002 0.000 0.237 284 S C 1.784 176.273 174.600 -0.184 0.000 1.023 284 S CA 1.052 59.209 58.200 -0.071 0.000 0.991 284 S CB -0.841 62.363 63.200 0.007 0.000 0.792 284 S HN 0.870 nan 8.310 nan 0.000 0.488 285 G N -0.027 108.547 108.800 -0.378 0.000 3.141 285 G HA2 0.547 4.506 3.960 -0.002 0.000 0.218 285 G HA3 0.547 4.506 3.960 -0.002 0.000 0.218 285 G C 0.673 175.329 174.900 -0.407 0.000 1.170 285 G CA 0.100 45.039 45.100 -0.268 0.000 0.769 285 G HN 1.124 nan 8.290 nan 0.000 0.546 286 G N -0.717 107.698 108.800 -0.641 0.000 2.250 286 G HA2 0.110 4.069 3.960 -0.002 0.000 0.189 286 G HA3 0.110 4.069 3.960 -0.002 0.000 0.189 286 G C -0.633 174.196 174.900 -0.117 0.000 1.298 286 G CA -0.137 44.810 45.100 -0.255 0.000 1.246 286 G HN 0.564 nan 8.290 nan 0.000 0.513 287 T N 0.934 115.537 114.554 0.081 0.000 2.829 287 T HA 0.671 5.020 4.350 -0.002 0.000 0.280 287 T C -0.097 174.663 174.700 0.099 0.000 0.999 287 T CA -0.206 61.962 62.100 0.113 0.000 0.983 287 T CB 1.586 70.520 68.868 0.110 0.000 0.968 287 T HN 0.578 nan 8.240 nan 0.000 0.446 288 I N 2.844 123.429 120.570 0.026 0.000 2.307 288 I HA 0.376 4.545 4.170 -0.002 0.000 0.289 288 I C -0.547 175.521 176.117 -0.082 0.000 1.021 288 I CA -0.835 60.461 61.300 -0.006 0.000 1.224 288 I CB 1.251 39.237 38.000 -0.024 0.000 1.376 288 I HN 0.243 nan 8.210 nan 0.000 0.470 289 V N 5.530 125.415 119.914 -0.049 0.000 2.334 289 V HA 0.500 4.618 4.120 -0.002 0.000 0.281 289 V C -0.067 176.002 176.094 -0.042 0.000 1.016 289 V CA -0.066 62.200 62.300 -0.057 0.000 0.832 289 V CB 1.294 33.095 31.823 -0.037 0.000 0.999 289 V HN 0.790 nan 8.190 nan 0.000 0.439 290 S N 2.598 118.266 115.700 -0.053 0.000 2.547 290 S HA 0.460 4.929 4.470 -0.002 0.000 0.270 290 S C 0.348 174.915 174.600 -0.055 0.000 1.150 290 S CA 0.100 58.273 58.200 -0.046 0.000 0.850 290 S CB 2.195 65.368 63.200 -0.045 0.000 1.118 290 S HN 0.834 nan 8.310 nan 0.000 0.461 291 S N 2.340 118.008 115.700 -0.052 0.000 2.593 291 S HA 0.428 4.897 4.470 -0.002 0.000 0.236 291 S C 0.184 174.736 174.600 -0.080 0.000 0.991 291 S CA -0.445 57.718 58.200 -0.061 0.000 0.963 291 S CB -0.432 62.740 63.200 -0.047 0.000 0.865 291 S HN 0.535 nan 8.310 nan 0.000 0.488 292 L N 2.226 123.399 121.223 -0.083 0.000 2.399 292 L HA 0.377 4.716 4.340 -0.002 0.000 0.266 292 L C -1.196 175.554 176.870 -0.199 0.000 1.114 292 L CA -2.148 52.625 54.840 -0.111 0.000 0.804 292 L CB 0.633 42.656 42.059 -0.061 0.000 1.146 292 L HN -0.018 nan 8.230 nan 0.000 0.451 293 P HA -0.036 nan 4.420 nan 0.000 0.225 293 P C -0.188 176.602 177.300 -0.850 0.000 1.156 293 P CA 1.186 63.863 63.100 -0.706 0.000 0.787 293 P CB 0.238 31.290 31.700 -1.079 0.000 0.802 294 F N -0.254 119.671 119.950 -0.042 0.000 2.603 294 F HA 0.529 5.055 4.527 -0.002 0.000 0.317 294 F C 0.075 175.834 175.800 -0.068 0.000 1.066 294 F CA -1.142 56.822 58.000 -0.058 0.000 0.941 294 F CB 1.686 40.640 39.000 -0.076 0.000 1.291 294 F HN -0.287 nan 8.300 nan 0.000 0.472 295 Q N -0.108 119.763 119.800 0.117 0.000 2.377 295 Q HA 0.334 4.673 4.340 -0.002 0.000 0.279 295 Q C -1.583 174.361 176.000 -0.095 0.000 1.049 295 Q CA -0.822 54.994 55.803 0.021 0.000 0.825 295 Q CB 1.896 30.650 28.738 0.027 0.000 1.401 295 Q HN 0.660 nan 8.270 nan 0.000 0.404 296 N N 1.435 120.080 118.700 -0.091 0.000 2.235 296 N HA 0.237 4.976 4.740 -0.002 0.000 0.231 296 N C 0.010 175.568 175.510 0.081 0.000 1.177 296 N CA 0.148 53.100 53.050 -0.164 0.000 0.874 296 N CB 0.414 38.813 38.487 -0.146 0.000 1.097 296 N HN 0.765 nan 8.380 nan 0.000 0.518 297 I N 0.011 120.640 120.570 0.099 0.000 2.270 297 I HA -0.007 4.162 4.170 -0.002 0.000 0.239 297 I C 0.532 176.671 176.117 0.037 0.000 1.080 297 I CA 0.688 62.010 61.300 0.036 0.000 1.383 297 I CB 0.091 38.039 38.000 -0.086 0.000 1.097 297 I HN 0.089 nan 8.210 nan 0.000 0.420 298 N N -0.748 117.949 118.700 -0.005 0.000 2.371 298 N HA 0.078 4.816 4.740 -0.002 0.000 0.280 298 N C 0.227 175.548 175.510 -0.316 0.000 1.084 298 N CA 0.133 53.080 53.050 -0.172 0.000 0.892 298 N CB 1.825 40.126 38.487 -0.311 0.000 1.653 298 N HN -0.005 nan 8.380 nan 0.000 0.480 299 S N 2.008 117.297 115.700 -0.685 0.000 2.496 299 S HA 0.175 4.644 4.470 -0.002 0.000 0.224 299 S C 0.435 174.860 174.600 -0.293 0.000 0.996 299 S CA 0.299 58.019 58.200 -0.801 0.000 0.927 299 S CB 0.166 62.756 63.200 -1.016 0.000 0.774 299 S HN 0.489 nan 8.310 nan 0.000 0.524 300 R N 2.644 123.034 120.500 -0.182 0.000 2.233 300 R HA 0.442 4.781 4.340 -0.002 0.000 0.334 300 R C -0.651 175.651 176.300 0.003 0.000 1.037 300 R CA -0.010 56.050 56.100 -0.066 0.000 0.920 300 R CB 1.194 31.470 30.300 -0.040 0.000 1.137 300 R HN 0.509 nan 8.270 nan 0.000 0.492 301 T N -1.666 112.898 114.554 0.016 0.000 2.906 301 T HA 0.527 4.876 4.350 -0.002 0.000 0.295 301 T C -0.747 173.996 174.700 0.070 0.000 1.061 301 T CA -0.846 61.293 62.100 0.066 0.000 1.000 301 T CB 2.035 70.923 68.868 0.033 0.000 1.103 301 T HN 0.212 nan 8.240 nan 0.000 0.486 302 V N 1.326 121.308 119.914 0.113 0.000 2.604 302 V HA 0.844 4.963 4.120 -0.002 0.000 0.305 302 V C 0.455 176.627 176.094 0.130 0.000 1.043 302 V CA 1.143 63.510 62.300 0.112 0.000 0.888 302 V CB 0.790 32.685 31.823 0.120 0.000 0.995 302 V HN 1.921 nan 8.190 nan 0.000 0.429 303 G N 5.720 114.574 108.800 0.090 0.000 2.416 303 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.203 303 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.203 303 G C -0.760 174.150 174.900 0.016 0.000 1.227 303 G CA -0.237 44.906 45.100 0.072 0.000 1.041 303 G HN 0.906 nan 8.290 nan 0.000 0.546 304 K N 0.222 120.613 120.400 -0.016 0.000 2.263 304 K HA 0.587 4.906 4.320 -0.002 0.000 0.282 304 K C -0.551 176.015 176.600 -0.056 0.000 1.089 304 K CA -0.255 56.013 56.287 -0.031 0.000 0.907 304 K CB 0.725 33.207 32.500 -0.030 0.000 1.148 304 K HN 0.632 nan 8.250 nan 0.000 0.470 305 c N 3.349 121.926 118.600 -0.038 0.000 2.802 305 c HA 0.513 5.082 4.570 -0.002 0.000 0.307 305 c C -2.216 171.856 174.090 -0.031 0.000 1.222 305 c CA -1.811 54.495 56.329 -0.039 0.000 1.580 305 c CB 1.264 43.764 42.510 -0.017 0.000 2.119 305 c HN 0.647 nan 8.230 nan 0.000 0.479 306 P HA 0.349 nan 4.420 nan 0.000 0.272 306 P C -0.686 176.640 177.300 0.042 0.000 1.223 306 P CA -0.276 62.801 63.100 -0.038 0.000 0.784 306 P CB 0.427 32.100 31.700 -0.046 0.000 0.923 307 R N 0.901 121.456 120.500 0.092 0.000 2.491 307 R HA 0.182 4.521 4.340 -0.002 0.000 0.283 307 R C -0.247 176.189 176.300 0.226 0.000 1.072 307 R CA -0.165 56.044 56.100 0.183 0.000 1.048 307 R CB -0.388 30.056 30.300 0.240 0.000 0.983 307 R HN 0.452 nan 8.270 nan 0.000 0.450 308 Y N 3.507 123.850 120.300 0.071 0.000 2.442 308 Y HA 0.290 4.839 4.550 -0.001 0.000 0.330 308 Y C -0.016 175.899 175.900 0.025 0.000 1.129 308 Y CA -0.099 58.023 58.100 0.037 0.000 1.365 308 Y CB 0.526 38.987 38.460 0.002 0.000 1.233 308 Y HN 0.380 nan 8.280 nan 0.000 0.529 309 V N 3.960 123.462 119.914 -0.685 0.000 3.040 309 V HA 0.465 4.583 4.120 -0.002 0.000 0.312 309 V C 0.042 175.680 176.094 -0.761 0.000 1.115 309 V CA -0.799 61.173 62.300 -0.547 0.000 0.998 309 V CB 2.089 33.668 31.823 -0.406 0.000 1.042 309 V HN 0.818 nan 8.190 nan 0.000 0.433 310 K N 0.223 120.388 120.400 -0.391 0.000 2.400 310 K HA 0.239 4.558 4.320 -0.002 0.000 0.194 310 K C 0.189 176.678 176.600 -0.185 0.000 1.033 310 K CA -0.046 56.094 56.287 -0.245 0.000 1.021 310 K CB 0.132 32.589 32.500 -0.071 0.000 0.808 310 K HN 0.757 nan 8.250 nan 0.000 0.505 311 Q N 1.599 121.278 119.800 -0.202 0.000 2.288 311 Q HA 0.181 4.520 4.340 -0.002 0.000 0.254 311 Q C 0.331 176.254 176.000 -0.130 0.000 0.932 311 Q CA -0.160 55.557 55.803 -0.143 0.000 0.902 311 Q CB 1.749 30.400 28.738 -0.145 0.000 1.203 311 Q HN 0.053 nan 8.270 nan 0.000 0.415 312 K N 0.351 120.702 120.400 -0.082 0.000 2.155 312 K HA 0.037 4.356 4.320 -0.002 0.000 0.203 312 K C 0.338 176.910 176.600 -0.046 0.000 1.052 312 K CA 0.658 56.910 56.287 -0.058 0.000 0.948 312 K CB 0.364 32.843 32.500 -0.035 0.000 0.728 312 K HN 0.433 nan 8.250 nan 0.000 0.448 313 S N 0.010 115.683 115.700 -0.046 0.000 2.548 313 S HA 0.509 4.978 4.470 -0.002 0.000 0.276 313 S C -1.535 173.044 174.600 -0.034 0.000 1.129 313 S CA -0.797 57.386 58.200 -0.029 0.000 0.931 313 S CB 0.920 64.108 63.200 -0.020 0.000 1.068 313 S HN 0.100 nan 8.310 nan 0.000 0.480 314 L N 5.021 126.235 121.223 -0.015 0.000 2.514 314 L HA 0.431 4.770 4.340 -0.002 0.000 0.257 314 L C -0.966 175.913 176.870 0.015 0.000 1.101 314 L CA -0.353 54.480 54.840 -0.012 0.000 0.911 314 L CB 1.117 43.159 42.059 -0.028 0.000 1.162 314 L HN 0.504 nan 8.230 nan 0.000 0.477 315 L N 3.183 124.409 121.223 0.006 0.000 2.410 315 L HA 0.224 4.563 4.340 -0.002 0.000 0.273 315 L C -0.178 176.701 176.870 0.015 0.000 1.144 315 L CA -0.169 54.678 54.840 0.011 0.000 0.863 315 L CB 0.980 43.042 42.059 0.004 0.000 1.140 315 L HN 0.380 nan 8.230 nan 0.000 0.463 316 L N 4.272 125.508 121.223 0.021 0.000 2.272 316 L HA 0.534 4.873 4.340 -0.002 0.000 0.289 316 L C 0.392 177.271 176.870 0.016 0.000 1.032 316 L CA -0.037 54.816 54.840 0.023 0.000 0.810 316 L CB 1.305 43.383 42.059 0.031 0.000 1.205 316 L HN 0.669 nan 8.230 nan 0.000 0.422 317 A N 2.960 125.789 122.820 0.014 0.000 2.522 317 A HA 0.397 4.716 4.320 -0.002 0.000 0.256 317 A C 0.798 178.391 177.584 0.016 0.000 1.086 317 A CA 0.473 52.518 52.037 0.014 0.000 0.763 317 A CB -0.344 18.663 19.000 0.012 0.000 1.024 317 A HN 0.857 nan 8.150 nan 0.000 0.502 318 T N 0.132 114.698 114.554 0.019 0.000 3.293 318 T HA 0.570 4.919 4.350 -0.002 0.000 0.276 318 T C 0.395 175.117 174.700 0.036 0.000 1.003 318 T CA 0.175 62.288 62.100 0.022 0.000 0.916 318 T CB -0.109 68.770 68.868 0.018 0.000 1.134 318 T HN 1.483 nan 8.240 nan 0.000 0.530 319 G N 1.479 110.304 108.800 0.042 0.000 2.608 319 G HA2 0.560 4.518 3.960 -0.002 0.000 0.291 319 G HA3 0.560 4.518 3.960 -0.002 0.000 0.291 319 G C -0.607 174.330 174.900 0.062 0.000 1.425 319 G CA -1.167 43.977 45.100 0.074 0.000 0.787 319 G HN 0.532 nan 8.290 nan 0.000 0.484 320 M N 0.065 119.719 119.600 0.091 0.000 2.114 320 M HA 0.588 5.067 4.480 -0.002 0.000 0.293 320 M C 0.625 176.954 176.300 0.048 0.000 1.201 320 M CA -0.456 54.870 55.300 0.044 0.000 1.107 320 M CB 0.621 33.230 32.600 0.014 0.000 1.405 320 M HN 0.371 nan 8.290 nan 0.000 0.486 321 R N 2.234 122.742 120.500 0.012 0.000 2.537 321 R HA 0.025 4.364 4.340 -0.002 0.000 0.281 321 R C -1.110 175.232 176.300 0.070 0.000 0.988 321 R CA 0.370 56.484 56.100 0.024 0.000 1.077 321 R CB -0.314 29.985 30.300 -0.001 0.000 0.932 321 R HN 0.778 nan 8.270 nan 0.000 0.409 322 N N 2.402 121.141 118.700 0.065 0.000 2.414 322 N HA 0.145 4.884 4.740 -0.002 0.000 0.256 322 N C -1.342 174.216 175.510 0.080 0.000 1.029 322 N CA -0.288 52.810 53.050 0.079 0.000 0.948 322 N CB 1.059 39.569 38.487 0.038 0.000 1.102 322 N HN 0.203 nan 8.380 nan 0.000 0.496 323 V N 5.839 125.824 119.914 0.119 0.000 2.276 323 V HA 0.376 4.495 4.120 -0.002 0.000 0.268 323 V C -1.900 174.224 176.094 0.049 0.000 1.032 323 V CA -1.399 60.956 62.300 0.093 0.000 0.810 323 V CB 0.604 32.512 31.823 0.141 0.000 1.060 323 V HN 0.659 nan 8.190 nan 0.000 0.446 324 P HA 0.197 nan 4.420 nan 0.000 0.269 324 P C 0.060 177.358 177.300 -0.003 0.000 1.215 324 P CA -0.153 62.950 63.100 0.005 0.000 0.780 324 P CB 1.096 32.797 31.700 0.002 0.000 0.898 325 E N 1.078 121.270 120.200 -0.013 0.000 2.404 325 E HA 0.099 4.448 4.350 -0.002 0.000 0.261 325 E C 0.250 176.844 176.600 -0.009 0.000 1.074 325 E CA 0.091 56.482 56.400 -0.016 0.000 0.917 325 E CB 0.634 30.322 29.700 -0.021 0.000 0.965 325 E HN 0.343 nan 8.360 nan 0.000 0.433 326 K N 0.000 120.395 120.400 -0.008 0.000 2.780 326 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 326 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 326 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543