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 3m5g_1_E 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 MRNVPE 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 3.961 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 0.919 121.319 120.400 -0.000 0.000 2.382 11 D HA 0.467 5.108 4.640 0.002 0.000 0.245 11 D C 0.460 176.760 176.300 0.000 0.000 1.120 11 D CA 0.460 54.459 54.000 -0.000 0.000 0.890 11 D CB 1.213 42.013 40.800 -0.000 0.000 1.201 11 D HN 0.635 nan 8.370 nan 0.000 0.433 12 K N 0.619 121.019 120.400 0.000 0.000 2.527 12 K HA 0.604 4.925 4.320 0.002 0.000 0.260 12 K C -1.409 175.192 176.600 0.001 0.000 0.937 12 K CA -0.903 55.385 56.287 0.001 0.000 0.826 12 K CB 1.762 34.263 32.500 0.001 0.000 1.359 12 K HN 0.397 nan 8.250 nan 0.000 0.434 13 I N 1.946 122.517 120.570 0.002 0.000 2.406 13 I HA 0.386 4.558 4.170 0.002 0.000 0.290 13 I C -1.353 174.766 176.117 0.003 0.000 0.999 13 I CA -0.531 60.770 61.300 0.002 0.000 1.124 13 I CB 1.127 39.129 38.000 0.002 0.000 1.289 13 I HN 0.781 nan 8.210 nan 0.000 0.441 14 C N 7.303 126.604 119.300 0.002 0.000 2.379 14 C HA 0.601 5.062 4.460 0.002 0.000 0.323 14 C C -0.154 174.840 174.990 0.006 0.000 1.262 14 C CA -0.692 58.328 59.018 0.004 0.000 1.581 14 C CB 1.066 28.806 27.740 -0.001 0.000 2.221 14 C HN 0.570 nan 8.230 nan 0.000 0.497 15 L N 2.763 123.994 121.223 0.014 0.000 2.343 15 L HA 0.873 5.214 4.340 0.002 0.000 0.275 15 L C 0.757 177.646 176.870 0.031 0.000 1.056 15 L CA 0.841 55.695 54.840 0.024 0.000 0.804 15 L CB 1.217 43.295 42.059 0.031 0.000 1.203 15 L HN 0.970 nan 8.230 nan 0.000 0.440 16 G N -0.224 108.601 108.800 0.041 0.000 2.550 16 G HA2 0.479 4.440 3.960 0.002 0.000 0.293 16 G HA3 0.479 4.440 3.960 0.002 0.000 0.293 16 G C -1.893 173.058 174.900 0.084 0.000 1.402 16 G CA -0.575 44.545 45.100 0.033 0.000 0.784 16 G HN 0.727 nan 8.290 nan 0.000 0.482 17 H N -0.880 118.223 119.070 0.055 0.000 2.834 17 H HA 0.611 5.168 4.556 0.001 0.000 0.369 17 H C -0.712 174.708 175.328 0.152 0.000 1.174 17 H CA -0.694 55.416 56.048 0.102 0.000 1.165 17 H CB 1.452 31.277 29.762 0.105 0.000 1.820 17 H HN 0.788 nan 8.280 nan 0.000 0.558 18 H N 1.141 120.261 119.070 0.084 0.000 2.607 18 H HA 0.691 5.247 4.556 0.001 0.000 0.367 18 H C -1.094 174.275 175.328 0.070 0.000 1.181 18 H CA -0.281 55.783 56.048 0.027 0.000 1.402 18 H CB 0.642 30.424 29.762 0.033 0.000 1.474 18 H HN 0.848 nan 8.280 nan 0.000 0.596 19 A N 1.820 124.554 122.820 -0.142 0.000 2.594 19 A HA 0.597 4.918 4.320 0.002 0.000 0.291 19 A C -0.609 176.883 177.584 -0.153 0.000 1.105 19 A CA -0.199 51.726 52.037 -0.187 0.000 0.694 19 A CB 1.446 20.399 19.000 -0.079 0.000 1.291 19 A HN 0.955 nan 8.150 nan 0.000 0.410 20 V N -1.707 118.129 119.914 -0.129 0.000 2.919 20 V HA 0.829 4.950 4.120 0.002 0.000 0.316 20 V C 1.085 177.153 176.094 -0.045 0.000 1.077 20 V CA 0.020 62.277 62.300 -0.072 0.000 0.977 20 V CB 0.962 32.745 31.823 -0.066 0.000 1.039 20 V HN 1.825 nan 8.190 nan 0.000 0.441 21 A N 2.094 124.897 122.820 -0.028 0.000 1.877 21 A HA -0.016 4.305 4.320 0.002 0.000 0.216 21 A C 1.151 178.724 177.584 -0.018 0.000 1.186 21 A CA 2.052 54.077 52.037 -0.020 0.000 0.620 21 A CB -0.767 18.225 19.000 -0.013 0.000 0.822 21 A HN 0.994 nan 8.150 nan 0.000 0.443 22 N N -1.066 117.623 118.700 -0.018 0.000 2.531 22 N HA 0.494 5.236 4.740 0.002 0.000 0.268 22 N C -0.023 175.476 175.510 -0.018 0.000 1.023 22 N CA 0.359 53.400 53.050 -0.015 0.000 0.896 22 N CB 1.284 39.764 38.487 -0.010 0.000 1.233 22 N HN 0.314 nan 8.380 nan 0.000 0.512 23 G N 0.660 109.448 108.800 -0.020 0.000 2.525 23 G HA2 0.376 4.338 3.960 0.002 0.000 0.287 23 G HA3 0.376 4.338 3.960 0.002 0.000 0.287 23 G C -0.721 174.171 174.900 -0.014 0.000 1.350 23 G CA -0.268 44.819 45.100 -0.021 0.000 1.039 23 G HN 0.410 nan 8.290 nan 0.000 0.513 24 T N 0.811 115.357 114.554 -0.013 0.000 2.807 24 T HA 0.392 4.743 4.350 0.002 0.000 0.279 24 T C -0.279 174.416 174.700 -0.009 0.000 0.993 24 T CA -0.616 61.479 62.100 -0.008 0.000 0.970 24 T CB 1.608 70.473 68.868 -0.005 0.000 0.950 24 T HN 0.310 nan 8.240 nan 0.000 0.441 25 K N 2.727 123.123 120.400 -0.008 0.000 2.349 25 K HA 0.490 4.811 4.320 0.002 0.000 0.288 25 K C 0.140 176.735 176.600 -0.008 0.000 1.058 25 K CA -0.467 55.814 56.287 -0.009 0.000 0.953 25 K CB 0.767 33.261 32.500 -0.009 0.000 0.997 25 K HN 0.519 nan 8.250 nan 0.000 0.477 26 V N -0.189 119.720 119.914 -0.009 0.000 3.126 26 V HA 0.514 4.635 4.120 0.002 0.000 0.314 26 V C -0.746 175.342 176.094 -0.011 0.000 1.138 26 V CA -1.250 61.045 62.300 -0.008 0.000 1.034 26 V CB 2.070 33.890 31.823 -0.005 0.000 1.075 26 V HN 0.548 nan 8.190 nan 0.000 0.442 27 N N 1.640 120.333 118.700 -0.012 0.000 2.399 27 N HA 0.691 5.433 4.740 0.002 0.000 0.295 27 N C -0.044 175.458 175.510 -0.013 0.000 1.048 27 N CA -0.064 52.977 53.050 -0.015 0.000 0.886 27 N CB 1.958 40.432 38.487 -0.020 0.000 1.185 27 N HN 1.128 nan 8.380 nan 0.000 0.487 28 T N -2.211 112.335 114.554 -0.013 0.000 2.844 28 T HA 0.462 4.813 4.350 0.002 0.000 0.274 28 T C 1.443 176.135 174.700 -0.013 0.000 0.991 28 T CA -0.731 61.362 62.100 -0.012 0.000 0.983 28 T CB 0.384 69.245 68.868 -0.011 0.000 1.310 28 T HN 0.247 nan 8.240 nan 0.000 0.596 29 L N -0.331 120.885 121.223 -0.012 0.000 2.291 29 L HA 0.051 4.392 4.340 0.002 0.000 0.214 29 L C 2.690 179.553 176.870 -0.012 0.000 1.120 29 L CA 1.021 55.853 54.840 -0.012 0.000 0.799 29 L CB -0.588 41.465 42.059 -0.010 0.000 0.925 29 L HN 0.789 nan 8.230 nan 0.000 0.446 30 T N -2.057 112.490 114.554 -0.011 0.000 3.042 30 T HA 0.082 4.434 4.350 0.002 0.000 0.245 30 T C 0.510 175.203 174.700 -0.011 0.000 1.029 30 T CA 0.248 62.342 62.100 -0.010 0.000 1.120 30 T CB 0.534 69.396 68.868 -0.009 0.000 0.917 30 T HN 0.178 nan 8.240 nan 0.000 0.467 31 E N 0.686 120.879 120.200 -0.011 0.000 2.317 31 E HA 0.520 4.872 4.350 0.002 0.000 0.270 31 E C -1.202 175.390 176.600 -0.013 0.000 0.885 31 E CA -0.769 55.624 56.400 -0.011 0.000 0.760 31 E CB 1.904 31.598 29.700 -0.010 0.000 1.227 31 E HN -0.042 nan 8.360 nan 0.000 0.434 32 R N 1.533 122.025 120.500 -0.012 0.000 2.265 32 R HA 0.442 4.784 4.340 0.002 0.000 0.328 32 R C 0.012 176.304 176.300 -0.012 0.000 0.969 32 R CA 0.734 56.826 56.100 -0.014 0.000 0.832 32 R CB 0.894 31.186 30.300 -0.015 0.000 1.139 32 R HN 0.747 nan 8.270 nan 0.000 0.457 33 G N 4.243 113.036 108.800 -0.012 0.000 2.142 33 G HA2 -0.259 3.702 3.960 0.002 0.000 0.225 33 G HA3 -0.259 3.702 3.960 0.002 0.000 0.225 33 G C 0.023 174.917 174.900 -0.010 0.000 1.015 33 G CA -0.042 45.051 45.100 -0.011 0.000 0.716 33 G HN 0.625 nan 8.290 nan 0.000 0.508 34 I N 0.344 120.908 120.570 -0.010 0.000 2.588 34 I HA 0.394 4.566 4.170 0.002 0.000 0.283 34 I C 0.397 176.508 176.117 -0.010 0.000 1.119 34 I CA -0.340 60.954 61.300 -0.010 0.000 1.419 34 I CB 0.518 38.512 38.000 -0.011 0.000 1.394 34 I HN 0.199 nan 8.210 nan 0.000 0.562 35 E N 6.278 126.471 120.200 -0.010 0.000 2.229 35 E HA 0.326 4.677 4.350 0.002 0.000 0.283 35 E C -0.730 175.862 176.600 -0.014 0.000 1.030 35 E CA -0.342 56.051 56.400 -0.012 0.000 0.836 35 E CB 1.358 31.052 29.700 -0.011 0.000 1.068 35 E HN 0.429 nan 8.360 nan 0.000 0.401 36 V N 0.424 120.329 119.914 -0.015 0.000 3.019 36 V HA 0.345 4.466 4.120 0.002 0.000 0.317 36 V C 1.043 177.123 176.094 -0.024 0.000 1.094 36 V CA -0.834 61.456 62.300 -0.017 0.000 1.000 36 V CB 1.470 33.287 31.823 -0.010 0.000 1.060 36 V HN 0.514 nan 8.190 nan 0.000 0.443 37 V N 0.776 120.670 119.914 -0.035 0.000 2.255 37 V HA -0.065 4.056 4.120 0.002 0.000 0.247 37 V C 1.007 177.088 176.094 -0.021 0.000 1.051 37 V CA 2.627 64.892 62.300 -0.058 0.000 1.018 37 V CB -0.863 30.897 31.823 -0.105 0.000 0.641 37 V HN 1.061 nan 8.190 nan 0.000 0.445 38 N N -1.480 117.221 118.700 0.002 0.000 2.284 38 N HA 0.676 5.417 4.740 0.002 0.000 0.289 38 N C -1.146 174.370 175.510 0.010 0.000 1.179 38 N CA 0.265 53.322 53.050 0.011 0.000 0.774 38 N CB 2.139 40.642 38.487 0.027 0.000 1.548 38 N HN 0.321 nan 8.380 nan 0.000 0.473 39 A N 0.207 123.032 122.820 0.008 0.000 2.587 39 A HA 0.727 5.049 4.320 0.002 0.000 0.293 39 A C -1.202 176.388 177.584 0.009 0.000 1.087 39 A CA -0.573 51.469 52.037 0.008 0.000 0.692 39 A CB 1.560 20.563 19.000 0.005 0.000 1.291 39 A HN 0.468 nan 8.150 nan 0.000 0.407 40 T N 0.100 114.660 114.554 0.011 0.000 2.886 40 T HA 0.529 4.880 4.350 0.002 0.000 0.292 40 T C -0.732 173.977 174.700 0.015 0.000 1.012 40 T CA -0.259 61.847 62.100 0.010 0.000 0.982 40 T CB 1.221 70.094 68.868 0.008 0.000 1.018 40 T HN 0.800 nan 8.240 nan 0.000 0.451 41 E N 1.443 121.651 120.200 0.014 0.000 2.392 41 E HA 0.256 4.607 4.350 0.002 0.000 0.264 41 E C 1.132 177.750 176.600 0.030 0.000 1.024 41 E CA 0.447 56.859 56.400 0.021 0.000 0.903 41 E CB 0.880 30.589 29.700 0.015 0.000 0.963 41 E HN 0.734 nan 8.360 nan 0.000 0.432 42 T N -0.158 114.432 114.554 0.061 0.000 3.003 42 T HA 0.235 4.586 4.350 0.002 0.000 0.261 42 T C 0.062 174.847 174.700 0.141 0.000 1.003 42 T CA -0.252 61.905 62.100 0.094 0.000 0.917 42 T CB 0.193 69.171 68.868 0.183 0.000 1.084 42 T HN 0.121 nan 8.240 nan 0.000 0.522 43 V N 2.490 122.471 119.914 0.112 0.000 2.357 43 V HA 0.512 4.633 4.120 0.002 0.000 0.284 43 V C -0.218 175.902 176.094 0.043 0.000 1.018 43 V CA -1.015 61.346 62.300 0.102 0.000 0.841 43 V CB 1.123 32.977 31.823 0.053 0.000 0.991 43 V HN 0.330 nan 8.190 nan 0.000 0.437 44 E N 3.460 123.681 120.200 0.035 0.000 2.324 44 E HA 0.224 4.575 4.350 0.002 0.000 0.271 44 E C 1.019 177.628 176.600 0.015 0.000 1.028 44 E CA 0.510 56.920 56.400 0.016 0.000 0.890 44 E CB 1.178 30.881 29.700 0.006 0.000 1.004 44 E HN 0.846 nan 8.360 nan 0.000 0.431 45 T N -0.480 114.081 114.554 0.013 0.000 2.975 45 T HA 0.141 4.492 4.350 0.002 0.000 0.257 45 T C 0.397 175.110 174.700 0.021 0.000 1.003 45 T CA -0.284 61.825 62.100 0.015 0.000 0.932 45 T CB 0.118 68.992 68.868 0.011 0.000 1.087 45 T HN 0.299 nan 8.240 nan 0.000 0.512 46 T N 4.098 118.664 114.554 0.020 0.000 2.727 46 T HA 0.414 4.765 4.350 0.002 0.000 0.295 46 T C -0.272 174.451 174.700 0.037 0.000 0.915 46 T CA -0.330 61.785 62.100 0.025 0.000 1.066 46 T CB 0.469 69.348 68.868 0.018 0.000 0.891 46 T HN 0.352 nan 8.240 nan 0.000 0.516 47 N N 2.894 121.626 118.700 0.054 0.000 2.492 47 N HA 0.440 5.181 4.740 0.002 0.000 0.289 47 N C -0.884 174.670 175.510 0.074 0.000 1.133 47 N CA -0.697 52.408 53.050 0.092 0.000 0.961 47 N CB 0.667 39.234 38.487 0.134 0.000 1.186 47 N HN 0.462 nan 8.380 nan 0.000 0.493 48 I N 2.253 122.871 120.570 0.080 0.000 2.355 48 I HA 0.222 4.393 4.170 0.002 0.000 0.288 48 I C 0.366 176.506 176.117 0.038 0.000 0.999 48 I CA -0.584 60.745 61.300 0.049 0.000 1.163 48 I CB 1.443 39.466 38.000 0.038 0.000 1.316 48 I HN 0.383 nan 8.210 nan 0.000 0.454 49 K N 6.460 126.875 120.400 0.025 0.000 3.233 49 K HA 0.195 4.516 4.320 0.002 0.000 0.283 49 K C -0.542 176.052 176.600 -0.011 0.000 1.209 49 K CA 0.149 56.438 56.287 0.003 0.000 1.197 49 K CB -0.229 32.277 32.500 0.010 0.000 1.431 49 K HN 0.455 nan 8.250 nan 0.000 0.326 50 K N 0.521 120.916 120.400 -0.008 0.000 2.551 50 K HA 0.378 4.700 4.320 0.002 0.000 0.269 50 K C -1.004 175.610 176.600 0.023 0.000 0.949 50 K CA -0.758 55.530 56.287 0.001 0.000 0.849 50 K CB 1.810 34.319 32.500 0.015 0.000 1.411 50 K HN -0.043 nan 8.250 nan 0.000 0.432 51 I N 2.101 122.682 120.570 0.019 0.000 2.291 51 I HA 0.120 4.291 4.170 0.002 0.000 0.292 51 I C -0.130 176.044 176.117 0.095 0.000 1.064 51 I CA -0.600 60.737 61.300 0.060 0.000 1.269 51 I CB 0.153 38.112 38.000 -0.068 0.000 1.418 51 I HN 0.566 nan 8.210 nan 0.000 0.485 52 c N 5.494 124.230 118.600 0.226 0.000 2.555 52 c HA 0.236 4.807 4.570 0.002 0.000 0.385 52 c C 1.724 175.939 174.090 0.209 0.000 1.296 52 c CA -0.260 56.180 56.329 0.185 0.000 1.757 52 c CB -0.572 42.032 42.510 0.157 0.000 2.445 52 c HN 0.865 nan 8.230 nan 0.000 0.571 53 T N -0.177 114.434 114.554 0.094 0.000 3.132 53 T HA 0.104 4.455 4.350 0.002 0.000 0.274 53 T C 0.246 174.976 174.700 0.051 0.000 1.011 53 T CA -0.126 62.005 62.100 0.052 0.000 0.899 53 T CB -0.050 68.813 68.868 -0.008 0.000 1.089 53 T HN 0.747 nan 8.240 nan 0.000 0.543 54 Q N 1.045 120.881 119.800 0.060 0.000 2.337 54 Q HA 0.399 4.741 4.340 0.002 0.000 0.270 54 Q C 1.239 177.267 176.000 0.047 0.000 1.002 54 Q CA 1.137 56.967 55.803 0.044 0.000 0.888 54 Q CB 0.066 28.827 28.738 0.038 0.000 1.222 54 Q HN 0.689 nan 8.270 nan 0.000 0.400 55 G N 3.169 111.989 108.800 0.034 0.000 2.153 55 G HA2 -0.286 3.675 3.960 0.002 0.000 0.252 55 G HA3 -0.286 3.675 3.960 0.002 0.000 0.252 55 G C -0.308 174.614 174.900 0.037 0.000 0.994 55 G CA 0.639 45.759 45.100 0.033 0.000 0.698 55 G HN 0.538 nan 8.290 nan 0.000 0.521 56 K N -1.029 119.392 120.400 0.036 0.000 2.443 56 K HA 0.602 4.923 4.320 0.002 0.000 0.251 56 K C -0.177 176.433 176.600 0.016 0.000 0.972 56 K CA -1.079 55.225 56.287 0.029 0.000 0.833 56 K CB 1.611 34.133 32.500 0.037 0.000 1.317 56 K HN 0.123 nan 8.250 nan 0.000 0.441 57 R N 2.118 122.625 120.500 0.011 0.000 2.287 57 R HA 0.281 4.623 4.340 0.002 0.000 0.316 57 R C -2.471 173.831 176.300 0.003 0.000 1.050 57 R CA -1.690 54.419 56.100 0.015 0.000 0.983 57 R CB 0.913 31.230 30.300 0.027 0.000 1.140 57 R HN 0.281 nan 8.270 nan 0.000 0.528 58 P HA 0.242 nan 4.420 nan 0.000 0.285 58 P C -0.789 176.490 177.300 -0.034 0.000 1.269 58 P CA -0.573 62.495 63.100 -0.053 0.000 0.844 58 P CB 1.746 33.399 31.700 -0.078 0.000 1.094 59 T N 0.997 115.497 114.554 -0.090 0.000 2.930 59 T HA 0.185 4.537 4.350 0.002 0.000 0.313 59 T C -0.889 173.645 174.700 -0.278 0.000 1.019 59 T CA -0.192 61.817 62.100 -0.152 0.000 1.004 59 T CB 0.236 68.973 68.868 -0.218 0.000 0.987 59 T HN 0.289 nan 8.240 nan 0.000 0.456 60 D N 3.402 123.676 120.400 -0.211 0.000 2.393 60 D HA 0.206 4.847 4.640 0.002 0.000 0.232 60 D C 1.091 177.167 176.300 -0.372 0.000 1.192 60 D CA -0.506 53.356 54.000 -0.230 0.000 0.882 60 D CB 0.643 41.377 40.800 -0.109 0.000 1.038 60 D HN 0.432 nan 8.370 nan 0.000 0.499 61 L N 3.224 124.109 121.223 -0.564 0.000 2.376 61 L HA 0.065 4.406 4.340 0.002 0.000 0.219 61 L C 2.012 178.665 176.870 -0.362 0.000 1.133 61 L CA 0.583 54.922 54.840 -0.835 0.000 0.816 61 L CB -0.647 40.975 42.059 -0.728 0.000 0.933 61 L HN 0.675 nan 8.230 nan 0.000 0.449 62 G N 0.395 109.078 108.800 -0.194 0.000 2.690 62 G HA2 -0.471 3.490 3.960 0.002 0.000 0.334 62 G HA3 -0.471 3.490 3.960 0.002 0.000 0.334 62 G C 0.734 175.596 174.900 -0.064 0.000 1.250 62 G CA 0.903 45.957 45.100 -0.077 0.000 0.994 62 G HN 0.398 nan 8.290 nan 0.000 0.549 63 Q N -0.566 119.229 119.800 -0.008 0.000 2.369 63 Q HA 0.134 4.475 4.340 0.002 0.000 0.206 63 Q C 1.658 177.651 176.000 -0.012 0.000 0.963 63 Q CA 0.660 56.458 55.803 -0.007 0.000 0.894 63 Q CB 0.056 28.801 28.738 0.012 0.000 0.965 63 Q HN 0.558 nan 8.270 nan 0.000 0.475 64 c N 1.416 120.010 118.600 -0.010 0.000 2.499 64 c HA 0.584 5.155 4.570 0.002 0.000 0.386 64 c C 1.008 175.022 174.090 -0.127 0.000 1.293 64 c CA -0.847 55.466 56.329 -0.027 0.000 1.884 64 c CB -0.472 42.083 42.510 0.074 0.000 2.509 64 c HN 0.453 nan 8.230 nan 0.000 0.566 65 G N 5.050 113.790 108.800 -0.101 0.000 2.444 65 G HA2 0.382 4.344 3.960 0.002 0.000 0.268 65 G HA3 0.382 4.344 3.960 0.002 0.000 0.268 65 G C 0.524 175.312 174.900 -0.187 0.000 1.203 65 G CA -0.504 44.513 45.100 -0.138 0.000 0.835 65 G HN 0.953 nan 8.290 nan 0.000 0.543 66 L N 2.093 123.182 121.223 -0.223 0.000 2.081 66 L HA -0.079 4.262 4.340 0.002 0.000 0.212 66 L C 2.546 179.260 176.870 -0.260 0.000 1.080 66 L CA 1.597 56.294 54.840 -0.239 0.000 0.754 66 L CB -0.317 41.605 42.059 -0.229 0.000 0.893 66 L HN 0.597 nan 8.230 nan 0.000 0.433 67 L N -1.408 119.601 121.223 -0.358 0.000 2.313 67 L HA -0.001 4.340 4.340 0.002 0.000 0.214 67 L C 2.445 179.077 176.870 -0.398 0.000 1.119 67 L CA 0.751 55.239 54.840 -0.586 0.000 0.809 67 L CB -1.250 40.194 42.059 -1.025 0.000 0.933 67 L HN 0.415 nan 8.230 nan 0.000 0.449 68 G N 0.286 108.961 108.800 -0.209 0.000 2.448 68 G HA2 -0.266 3.695 3.960 0.002 0.000 0.219 68 G HA3 -0.266 3.695 3.960 0.002 0.000 0.219 68 G C 1.682 176.552 174.900 -0.049 0.000 1.127 68 G CA 1.230 46.279 45.100 -0.084 0.000 0.766 68 G HN 0.456 nan 8.290 nan 0.000 0.552 69 T N -0.674 113.852 114.554 -0.046 0.000 3.025 69 T HA 0.078 4.429 4.350 0.002 0.000 0.270 69 T C 2.209 176.930 174.700 0.034 0.000 1.126 69 T CA 0.868 63.004 62.100 0.060 0.000 1.105 69 T CB -0.145 68.833 68.868 0.183 0.000 0.884 69 T HN 0.248 nan 8.240 nan 0.000 0.522 70 L N 0.094 121.280 121.223 -0.061 0.000 2.253 70 L HA 0.356 4.697 4.340 0.002 0.000 0.205 70 L C 2.529 179.338 176.870 -0.102 0.000 1.078 70 L CA 0.636 55.427 54.840 -0.081 0.000 0.805 70 L CB -0.250 41.726 42.059 -0.139 0.000 0.963 70 L HN 0.354 nan 8.230 nan 0.000 0.459 71 I N -3.826 116.652 120.570 -0.153 0.000 3.616 71 I HA 0.452 4.623 4.170 0.002 0.000 0.296 71 I C 0.987 177.066 176.117 -0.063 0.000 1.226 71 I CA 0.415 61.562 61.300 -0.255 0.000 1.394 71 I CB 0.229 37.773 38.000 -0.761 0.000 1.171 71 I HN 0.132 nan 8.210 nan 0.000 0.442 72 G N 3.786 112.595 108.800 0.016 0.000 2.545 72 G HA2 -0.124 3.837 3.960 0.002 0.000 0.279 72 G HA3 -0.124 3.837 3.960 0.002 0.000 0.279 72 G C -2.590 172.360 174.900 0.084 0.000 1.131 72 G CA -0.328 44.808 45.100 0.060 0.000 1.100 72 G HN 0.339 nan 8.290 nan 0.000 0.525 73 P HA 0.240 nan 4.420 nan 0.000 0.274 73 P C -1.686 175.595 177.300 -0.031 0.000 1.246 73 P CA -1.536 61.545 63.100 -0.033 0.000 0.795 73 P CB 0.910 32.632 31.700 0.037 0.000 1.006 74 P HA -0.222 nan 4.420 nan 0.000 0.217 74 P C 1.347 178.636 177.300 -0.017 0.000 1.151 74 P CA 1.974 65.052 63.100 -0.036 0.000 0.849 74 P CB -0.294 31.384 31.700 -0.037 0.000 0.787 75 Q N -2.049 117.750 119.800 -0.002 0.000 2.364 75 Q HA -0.057 4.284 4.340 0.002 0.000 0.207 75 Q C 1.372 177.405 176.000 0.055 0.000 0.970 75 Q CA 1.038 56.852 55.803 0.018 0.000 0.888 75 Q CB -0.988 27.764 28.738 0.022 0.000 0.951 75 Q HN 0.280 nan 8.270 nan 0.000 0.469 76 c N 0.415 119.047 118.600 0.053 0.000 3.000 76 c HA 0.195 4.767 4.570 0.002 0.000 0.286 76 c C 1.104 175.221 174.090 0.046 0.000 1.343 76 c CA -0.701 55.693 56.329 0.108 0.000 1.742 76 c CB -0.224 42.340 42.510 0.090 0.000 2.200 76 c HN 0.424 nan 8.230 nan 0.000 0.621 77 D N 1.935 122.323 120.400 -0.020 0.000 2.149 77 D HA -0.186 4.455 4.640 0.002 0.000 0.198 77 D C 2.253 178.488 176.300 -0.110 0.000 0.990 77 D CA 1.436 55.408 54.000 -0.047 0.000 0.839 77 D CB -0.227 40.542 40.800 -0.052 0.000 0.948 77 D HN 0.741 nan 8.370 nan 0.000 0.460 78 Q N -0.909 118.730 119.800 -0.267 0.000 2.451 78 Q HA -0.005 4.336 4.340 0.002 0.000 0.206 78 Q C 0.744 176.401 176.000 -0.572 0.000 0.947 78 Q CA 0.622 56.144 55.803 -0.467 0.000 0.937 78 Q CB -0.159 28.171 28.738 -0.679 0.000 1.025 78 Q HN 0.261 nan 8.270 nan 0.000 0.511 79 F N 0.140 120.077 119.950 -0.021 0.000 2.698 79 F HA 0.325 4.854 4.527 0.002 0.000 0.304 79 F C 1.136 177.026 175.800 0.150 0.000 1.108 79 F CA -0.575 57.417 58.000 -0.012 0.000 1.263 79 F CB 0.529 39.385 39.000 -0.240 0.000 1.013 79 F HN -0.051 nan 8.300 nan 0.000 0.532 80 L N -0.042 121.307 121.223 0.209 0.000 2.046 80 L HA -0.098 4.243 4.340 0.002 0.000 0.208 80 L C 0.380 177.373 176.870 0.205 0.000 1.077 80 L CA 1.635 56.579 54.840 0.172 0.000 0.747 80 L CB -0.236 41.873 42.059 0.084 0.000 0.896 80 L HN 0.149 nan 8.230 nan 0.000 0.432 81 E N -0.548 119.776 120.200 0.207 0.000 2.224 81 E HA 0.501 4.852 4.350 0.002 0.000 0.265 81 E C -1.281 175.489 176.600 0.283 0.000 0.878 81 E CA -0.480 56.017 56.400 0.163 0.000 0.759 81 E CB 1.953 31.703 29.700 0.084 0.000 1.164 81 E HN 0.052 nan 8.360 nan 0.000 0.414 82 F N -0.656 119.346 119.950 0.085 0.000 2.686 82 F HA 0.716 5.245 4.527 0.002 0.000 0.311 82 F C -1.021 174.815 175.800 0.060 0.000 1.128 82 F CA -1.001 57.055 58.000 0.093 0.000 0.946 82 F CB 1.850 40.948 39.000 0.162 0.000 1.336 82 F HN 0.242 nan 8.300 nan 0.000 0.457 83 S N 1.561 117.352 115.700 0.151 0.000 2.677 83 S HA 0.790 5.262 4.470 0.002 0.000 0.283 83 S C -1.261 173.414 174.600 0.126 0.000 1.159 83 S CA 0.223 58.440 58.200 0.028 0.000 1.001 83 S CB 0.882 64.094 63.200 0.019 0.000 1.032 83 S HN 1.559 nan 8.310 nan 0.000 0.487 84 S N 2.802 118.559 115.700 0.095 0.000 2.587 84 S HA 0.499 4.971 4.470 0.002 0.000 0.269 84 S C -0.856 173.763 174.600 0.032 0.000 1.154 84 S CA -0.541 57.711 58.200 0.087 0.000 0.824 84 S CB 1.328 64.608 63.200 0.133 0.000 1.118 84 S HN 0.632 nan 8.310 nan 0.000 0.462 85 D N -0.193 120.214 120.400 0.012 0.000 2.398 85 D HA 0.321 4.962 4.640 0.002 0.000 0.210 85 D C 0.035 176.315 176.300 -0.033 0.000 1.094 85 D CA -0.025 53.972 54.000 -0.006 0.000 0.839 85 D CB 0.175 40.978 40.800 0.005 0.000 0.963 85 D HN 0.350 nan 8.370 nan 0.000 0.506 86 L N 1.083 122.271 121.223 -0.057 0.000 2.529 86 L HA 0.421 4.762 4.340 0.002 0.000 0.260 86 L C -1.585 175.196 176.870 -0.149 0.000 0.997 86 L CA -0.528 54.228 54.840 -0.141 0.000 0.885 86 L CB 1.295 43.224 42.059 -0.216 0.000 1.185 86 L HN -0.089 nan 8.230 nan 0.000 0.442 87 I N 5.297 125.784 120.570 -0.138 0.000 2.312 87 I HA 0.324 4.495 4.170 0.002 0.000 0.291 87 I C -0.485 175.502 176.117 -0.216 0.000 1.031 87 I CA -0.250 60.953 61.300 -0.161 0.000 1.293 87 I CB 1.032 38.971 38.000 -0.101 0.000 1.403 87 I HN 0.414 nan 8.210 nan 0.000 0.484 88 I N 6.775 127.194 120.570 -0.252 0.000 2.307 88 I HA 0.234 4.406 4.170 0.002 0.000 0.289 88 I C 0.283 176.254 176.117 -0.243 0.000 1.021 88 I CA -0.170 60.988 61.300 -0.237 0.000 1.224 88 I CB 0.671 38.537 38.000 -0.223 0.000 1.376 88 I HN 0.522 nan 8.210 nan 0.000 0.470 89 E N 6.095 126.172 120.200 -0.204 0.000 2.319 89 E HA 0.545 4.896 4.350 0.002 0.000 0.268 89 E C -0.401 176.108 176.600 -0.152 0.000 1.050 89 E CA -0.875 55.411 56.400 -0.191 0.000 0.878 89 E CB 1.150 30.753 29.700 -0.162 0.000 1.066 89 E HN 0.320 nan 8.360 nan 0.000 0.406 90 R N 1.313 121.729 120.500 -0.139 0.000 2.807 90 R HA 0.253 4.594 4.340 0.002 0.000 0.276 90 R C 0.749 177.000 176.300 -0.083 0.000 0.979 90 R CA -0.724 55.314 56.100 -0.104 0.000 0.928 90 R CB 0.999 31.239 30.300 -0.099 0.000 1.191 90 R HN 0.566 nan 8.270 nan 0.000 0.471 91 R N 1.536 121.997 120.500 -0.064 0.000 2.103 91 R HA -0.165 4.176 4.340 0.002 0.000 0.242 91 R C 1.343 177.615 176.300 -0.045 0.000 1.142 91 R CA 2.256 58.326 56.100 -0.050 0.000 0.960 91 R CB 0.171 30.448 30.300 -0.039 0.000 0.858 91 R HN 0.633 nan 8.270 nan 0.000 0.439 92 E N 0.178 120.351 120.200 -0.045 0.000 2.481 92 E HA -0.017 4.334 4.350 0.002 0.000 0.195 92 E C 0.387 176.963 176.600 -0.040 0.000 1.047 92 E CA 0.604 56.982 56.400 -0.036 0.000 0.867 92 E CB -0.174 29.509 29.700 -0.029 0.000 0.858 92 E HN 0.370 nan 8.360 nan 0.000 0.513 93 G N 0.785 109.549 108.800 -0.060 0.000 2.353 93 G HA2 0.216 4.177 3.960 0.002 0.000 0.239 93 G HA3 0.216 4.177 3.960 0.002 0.000 0.239 93 G C -0.651 174.216 174.900 -0.054 0.000 1.295 93 G CA 0.170 45.228 45.100 -0.071 0.000 0.884 93 G HN 0.091 nan 8.290 nan 0.000 0.537 94 T N 2.106 116.636 114.554 -0.040 0.000 2.921 94 T HA 0.282 4.633 4.350 0.002 0.000 0.297 94 T C 0.141 174.836 174.700 -0.008 0.000 1.013 94 T CA -0.628 61.464 62.100 -0.015 0.000 0.990 94 T CB 2.090 70.959 68.868 0.003 0.000 1.023 94 T HN 0.480 nan 8.240 nan 0.000 0.447 95 D N 1.342 121.749 120.400 0.010 0.000 2.240 95 D HA 0.104 4.745 4.640 0.002 0.000 0.206 95 D C 0.911 177.283 176.300 0.120 0.000 0.963 95 D CA 0.825 54.839 54.000 0.023 0.000 0.863 95 D CB 0.399 41.209 40.800 0.018 0.000 0.973 95 D HN 0.581 nan 8.370 nan 0.000 0.501 96 I N -2.148 118.518 120.570 0.160 0.000 3.108 96 I HA 0.348 4.520 4.170 0.002 0.000 0.312 96 I C 0.870 177.104 176.117 0.195 0.000 1.095 96 I CA -1.016 60.453 61.300 0.283 0.000 1.000 96 I CB 1.819 40.000 38.000 0.302 0.000 1.229 96 I HN -0.114 nan 8.210 nan 0.000 0.454 97 c N -0.651 118.066 118.600 0.195 0.000 2.683 97 c HA 0.384 4.956 4.570 0.002 0.000 0.491 97 c C 0.675 174.841 174.090 0.126 0.000 1.342 97 c CA -0.160 56.203 56.329 0.057 0.000 2.476 97 c CB -0.868 41.584 42.510 -0.096 0.000 3.150 97 c HN 0.730 nan 8.230 nan 0.000 0.551 98 Y N 4.734 125.088 120.300 0.090 0.000 2.319 98 Y HA 0.505 5.056 4.550 0.002 0.000 0.328 98 Y C -2.117 173.888 175.900 0.175 0.000 1.133 98 Y CA -2.204 55.988 58.100 0.153 0.000 1.265 98 Y CB 0.544 39.130 38.460 0.210 0.000 1.218 98 Y HN 0.182 nan 8.280 nan 0.000 0.508 99 P HA 0.269 nan 4.420 nan 0.000 0.264 99 P C -0.292 177.039 177.300 0.051 0.000 1.183 99 P CA 0.563 63.599 63.100 -0.106 0.000 0.763 99 P CB 0.661 32.220 31.700 -0.235 0.000 0.807 100 G N 1.490 110.327 108.800 0.062 0.000 2.336 100 G HA2 0.446 4.407 3.960 0.002 0.000 0.300 100 G HA3 0.446 4.407 3.960 0.002 0.000 0.300 100 G C -1.624 173.307 174.900 0.050 0.000 1.375 100 G CA -0.877 44.246 45.100 0.039 0.000 0.885 100 G HN 0.821 nan 8.290 nan 0.000 0.599 101 R N -1.454 119.040 120.500 -0.009 0.000 2.817 101 R HA 0.792 5.134 4.340 0.002 0.000 0.268 101 R C -1.718 174.560 176.300 -0.037 0.000 1.027 101 R CA -0.979 55.154 56.100 0.055 0.000 0.928 101 R CB 1.200 31.537 30.300 0.062 0.000 1.228 101 R HN 0.374 nan 8.270 nan 0.000 0.469 102 F N 0.607 120.568 119.950 0.018 0.000 2.404 102 F HA 0.306 4.834 4.527 0.002 0.000 0.339 102 F C 0.472 176.317 175.800 0.075 0.000 1.105 102 F CA -0.180 57.835 58.000 0.024 0.000 1.087 102 F CB 2.219 41.217 39.000 -0.002 0.000 1.143 102 F HN 0.413 nan 8.300 nan 0.000 0.491 103 T N 3.476 118.173 114.554 0.240 0.000 2.888 103 T HA 0.039 4.390 4.350 0.002 0.000 0.301 103 T C 0.059 175.038 174.700 0.465 0.000 1.001 103 T CA -0.004 62.267 62.100 0.285 0.000 1.147 103 T CB -0.331 68.710 68.868 0.289 0.000 0.931 103 T HN 0.693 nan 8.240 nan 0.000 0.541 104 N N 1.600 120.498 118.700 0.330 0.000 2.688 104 N HA -0.205 4.536 4.740 0.002 0.000 0.258 104 N C 1.255 176.994 175.510 0.382 0.000 1.016 104 N CA 0.739 53.999 53.050 0.351 0.000 0.747 104 N CB -0.460 38.253 38.487 0.376 0.000 0.895 104 N HN 0.870 nan 8.380 nan 0.000 0.543 105 E N -0.267 120.075 120.200 0.238 0.000 2.077 105 E HA -0.277 4.075 4.350 0.002 0.000 0.193 105 E C 1.458 178.053 176.600 -0.009 0.000 0.989 105 E CA 1.205 57.661 56.400 0.093 0.000 0.800 105 E CB -0.087 29.659 29.700 0.077 0.000 0.746 105 E HN 0.475 nan 8.360 nan 0.000 0.452 106 E N 1.192 121.412 120.200 0.034 0.000 2.106 106 E HA -0.084 4.268 4.350 0.002 0.000 0.192 106 E C 2.110 178.712 176.600 0.003 0.000 0.984 106 E CA 1.348 57.747 56.400 -0.001 0.000 0.806 106 E CB -0.206 29.504 29.700 0.017 0.000 0.750 106 E HN 0.215 nan 8.360 nan 0.000 0.458 107 S N 0.151 115.901 115.700 0.084 0.000 2.359 107 S HA -0.163 4.308 4.470 0.002 0.000 0.224 107 S C 1.735 176.340 174.600 0.009 0.000 1.035 107 S CA 1.133 59.408 58.200 0.124 0.000 1.018 107 S CB -0.409 62.968 63.200 0.295 0.000 0.876 107 S HN 0.251 nan 8.310 nan 0.000 0.448 108 L N 1.985 123.133 121.223 -0.126 0.000 2.046 108 L HA -0.007 4.335 4.340 0.002 0.000 0.208 108 L C 2.278 178.914 176.870 -0.391 0.000 1.077 108 L CA 1.656 56.167 54.840 -0.549 0.000 0.747 108 L CB -0.508 40.974 42.059 -0.962 0.000 0.896 108 L HN 0.141 nan 8.230 nan 0.000 0.432 109 R N -1.021 119.306 120.500 -0.288 0.000 2.105 109 R HA -0.191 4.150 4.340 0.002 0.000 0.239 109 R C 2.228 178.412 176.300 -0.194 0.000 1.135 109 R CA 1.800 57.755 56.100 -0.242 0.000 0.967 109 R CB -0.325 29.863 30.300 -0.187 0.000 0.861 109 R HN 0.573 nan 8.270 nan 0.000 0.442 110 Q N 0.320 120.034 119.800 -0.144 0.000 2.119 110 Q HA -0.110 4.231 4.340 0.002 0.000 0.201 110 Q C 2.244 178.158 176.000 -0.144 0.000 0.972 110 Q CA 1.406 57.143 55.803 -0.110 0.000 0.847 110 Q CB -0.085 28.621 28.738 -0.053 0.000 0.903 110 Q HN 0.511 nan 8.270 nan 0.000 0.433 111 I N -2.646 117.820 120.570 -0.173 0.000 2.617 111 I HA -0.144 4.027 4.170 0.002 0.000 0.256 111 I C 1.853 177.687 176.117 -0.471 0.000 1.167 111 I CA 0.921 62.078 61.300 -0.239 0.000 1.469 111 I CB -0.242 37.689 38.000 -0.115 0.000 1.098 111 I HN 0.070 nan 8.210 nan 0.000 0.436 112 L N 0.821 121.797 121.223 -0.412 0.000 2.109 112 L HA -0.043 4.298 4.340 0.002 0.000 0.207 112 L C 2.928 179.615 176.870 -0.304 0.000 1.086 112 L CA 1.163 55.749 54.840 -0.425 0.000 0.760 112 L CB -0.527 41.364 42.059 -0.280 0.000 0.910 112 L HN 0.181 nan 8.230 nan 0.000 0.437 113 R N 0.580 120.944 120.500 -0.226 0.000 2.127 113 R HA -0.171 4.170 4.340 0.002 0.000 0.238 113 R C 1.736 177.942 176.300 -0.157 0.000 1.134 113 R CA 1.496 57.500 56.100 -0.160 0.000 0.975 113 R CB -0.216 30.004 30.300 -0.133 0.000 0.865 113 R HN 0.478 nan 8.270 nan 0.000 0.447 114 R N 0.056 120.434 120.500 -0.203 0.000 2.507 114 R HA 0.151 4.493 4.340 0.002 0.000 0.298 114 R C 1.196 177.355 176.300 -0.236 0.000 0.999 114 R CA 0.466 56.463 56.100 -0.171 0.000 1.082 114 R CB 0.384 30.610 30.300 -0.124 0.000 1.246 114 R HN -0.000 nan 8.270 nan 0.000 0.553 115 S N -0.073 115.409 115.700 -0.364 0.000 2.461 115 S HA 0.108 4.580 4.470 0.002 0.000 0.228 115 S C 1.611 176.094 174.600 -0.195 0.000 1.005 115 S CA 0.358 58.271 58.200 -0.479 0.000 0.942 115 S CB -0.031 62.660 63.200 -0.848 0.000 0.776 115 S HN 0.609 nan 8.310 nan 0.000 0.514 116 G N 0.710 109.420 108.800 -0.150 0.000 2.143 116 G HA2 0.275 4.236 3.960 0.002 0.000 0.248 116 G HA3 0.275 4.236 3.960 0.002 0.000 0.248 116 G C 0.904 175.709 174.900 -0.158 0.000 0.991 116 G CA 0.145 45.189 45.100 -0.093 0.000 0.689 116 G HN 1.876 nan 8.290 nan 0.000 0.522 117 G N -1.048 107.570 108.800 -0.303 0.000 2.685 117 G HA2 0.306 4.267 3.960 0.002 0.000 0.387 117 G HA3 0.306 4.267 3.960 0.002 0.000 0.387 117 G C -0.149 174.414 174.900 -0.562 0.000 1.324 117 G CA -0.105 44.500 45.100 -0.825 0.000 0.878 117 G HN 2.020 nan 8.290 nan 0.000 0.527 118 I N -2.380 117.757 120.570 -0.721 0.000 2.647 118 I HA 0.860 5.032 4.170 0.002 0.000 0.295 118 I C 0.445 176.490 176.117 -0.120 0.000 1.078 118 I CA -0.748 60.418 61.300 -0.223 0.000 1.048 118 I CB 2.209 40.147 38.000 -0.104 0.000 1.239 118 I HN 1.240 nan 8.210 nan 0.000 0.421 119 G N 4.040 112.853 108.800 0.021 0.000 2.400 119 G HA2 0.540 4.501 3.960 0.002 0.000 0.333 119 G HA3 0.540 4.501 3.960 0.002 0.000 0.333 119 G C -0.939 174.037 174.900 0.126 0.000 1.143 119 G CA -0.725 44.415 45.100 0.066 0.000 0.914 119 G HN 0.549 nan 8.290 nan 0.000 0.480 120 K N 0.769 121.231 120.400 0.102 0.000 2.203 120 K HA 0.472 4.793 4.320 0.002 0.000 0.251 120 K C -0.804 175.872 176.600 0.127 0.000 0.944 120 K CA -0.529 55.818 56.287 0.099 0.000 0.829 120 K CB 2.817 35.348 32.500 0.052 0.000 1.125 120 K HN 0.684 nan 8.250 nan 0.000 0.430 121 E N 0.639 120.925 120.200 0.143 0.000 2.314 121 E HA 0.162 4.513 4.350 0.002 0.000 0.272 121 E C -1.198 175.424 176.600 0.036 0.000 0.884 121 E CA -0.379 56.102 56.400 0.135 0.000 0.753 121 E CB 2.138 32.009 29.700 0.285 0.000 1.213 121 E HN 0.488 nan 8.360 nan 0.000 0.432 122 S N 2.827 118.535 115.700 0.013 0.000 2.579 122 S HA 0.106 4.577 4.470 0.002 0.000 0.275 122 S C 0.833 175.351 174.600 -0.137 0.000 1.345 122 S CA 0.115 58.284 58.200 -0.050 0.000 1.031 122 S CB 0.448 63.642 63.200 -0.009 0.000 0.892 122 S HN 0.619 nan 8.310 nan 0.000 0.529 123 M N 3.195 122.600 119.600 -0.325 0.000 2.371 123 M HA 0.235 4.716 4.480 0.002 0.000 0.246 123 M C 1.409 177.463 176.300 -0.409 0.000 1.103 123 M CA 0.450 55.372 55.300 -0.629 0.000 1.010 123 M CB 0.103 31.992 32.600 -1.186 0.000 1.457 123 M HN 0.989 nan 8.290 nan 0.000 0.486 124 G N 1.347 110.050 108.800 -0.161 0.000 2.179 124 G HA2 -0.269 3.692 3.960 0.002 0.000 0.257 124 G HA3 -0.269 3.692 3.960 0.002 0.000 0.257 124 G C -0.089 174.876 174.900 0.110 0.000 1.010 124 G CA -0.243 44.859 45.100 0.004 0.000 0.736 124 G HN 0.512 nan 8.290 nan 0.000 0.513 125 F N 1.818 121.770 119.950 0.004 0.000 2.445 125 F HA 0.430 4.958 4.527 0.002 0.000 0.359 125 F C 1.298 176.922 175.800 -0.293 0.000 1.101 125 F CA 0.025 57.940 58.000 -0.141 0.000 1.177 125 F CB 1.084 40.035 39.000 -0.082 0.000 1.110 125 F HN 0.194 nan 8.300 nan 0.000 0.522 126 T N 0.698 115.131 114.554 -0.201 0.000 2.885 126 T HA 0.604 4.955 4.350 0.002 0.000 0.285 126 T C -1.131 173.301 174.700 -0.445 0.000 1.019 126 T CA -0.788 61.180 62.100 -0.219 0.000 1.010 126 T CB 1.606 70.457 68.868 -0.029 0.000 1.022 126 T HN 0.344 nan 8.240 nan 0.000 0.466 127 Y N 0.517 120.888 120.300 0.118 0.000 2.499 127 Y HA 0.683 5.234 4.550 0.002 0.000 0.347 127 Y C 0.366 176.295 175.900 0.049 0.000 0.987 127 Y CA -0.900 57.254 58.100 0.089 0.000 1.044 127 Y CB 2.617 41.144 38.460 0.113 0.000 1.245 127 Y HN 1.042 nan 8.280 nan 0.000 0.461 128 S N -0.402 115.402 115.700 0.175 0.000 2.541 128 S HA 0.670 5.142 4.470 0.002 0.000 0.271 128 S C 0.234 174.854 174.600 0.034 0.000 1.133 128 S CA -0.433 57.818 58.200 0.085 0.000 0.876 128 S CB 1.588 64.819 63.200 0.051 0.000 1.105 128 S HN 1.662 nan 8.310 nan 0.000 0.470 129 G N 0.981 109.779 108.800 -0.002 0.000 2.176 129 G HA2 -0.191 3.770 3.960 0.002 0.000 0.253 129 G HA3 -0.191 3.770 3.960 0.002 0.000 0.253 129 G C -0.088 174.747 174.900 -0.109 0.000 0.979 129 G CA 0.441 45.512 45.100 -0.048 0.000 0.641 129 G HN 1.841 nan 8.290 nan 0.000 0.530 130 I N -3.857 116.652 120.570 -0.101 0.000 3.264 130 I HA 0.907 5.078 4.170 0.002 0.000 0.315 130 I C -0.188 175.872 176.117 -0.094 0.000 1.154 130 I CA -2.029 59.164 61.300 -0.178 0.000 0.962 130 I CB 1.454 39.259 38.000 -0.325 0.000 1.265 130 I HN -0.050 nan 8.210 nan 0.000 0.463 131 R N 0.402 120.841 120.500 -0.102 0.000 2.536 131 R HA 0.569 4.910 4.340 0.002 0.000 0.279 131 R C -0.031 176.219 176.300 -0.083 0.000 1.001 131 R CA -0.456 55.594 56.100 -0.083 0.000 1.027 131 R CB 1.704 31.938 30.300 -0.110 0.000 1.096 131 R HN 0.769 nan 8.270 nan 0.000 0.502 132 T N 0.298 114.808 114.554 -0.074 0.000 3.004 132 T HA 0.009 4.360 4.350 0.002 0.000 0.266 132 T C 0.290 174.947 174.700 -0.072 0.000 0.986 132 T CA -0.071 61.986 62.100 -0.071 0.000 0.902 132 T CB 0.109 68.982 68.868 0.009 0.000 1.118 132 T HN 0.628 nan 8.240 nan 0.000 0.522 133 N N 1.031 119.666 118.700 -0.108 0.000 2.321 133 N HA 0.214 4.955 4.740 0.002 0.000 0.242 133 N C 0.638 176.012 175.510 -0.226 0.000 1.141 133 N CA -0.427 52.556 53.050 -0.113 0.000 0.864 133 N CB -0.286 38.154 38.487 -0.079 0.000 1.100 133 N HN 0.176 nan 8.380 nan 0.000 0.510 134 G N -0.203 108.370 108.800 -0.378 0.000 2.272 134 G HA2 0.443 4.404 3.960 0.002 0.000 0.247 134 G HA3 0.443 4.404 3.960 0.002 0.000 0.247 134 G C -0.394 174.209 174.900 -0.496 0.000 1.272 134 G CA 0.205 44.854 45.100 -0.751 0.000 0.921 134 G HN 0.589 nan 8.290 nan 0.000 0.495 135 A N 1.761 124.319 122.820 -0.436 0.000 2.527 135 A HA 0.921 5.242 4.320 0.002 0.000 0.293 135 A C -0.209 177.379 177.584 0.008 0.000 1.117 135 A CA -0.325 51.675 52.037 -0.061 0.000 0.723 135 A CB 2.220 21.206 19.000 -0.023 0.000 1.313 135 A HN 1.224 nan 8.150 nan 0.000 0.411 136 T N -1.028 113.647 114.554 0.201 0.000 2.903 136 T HA 0.485 4.836 4.350 0.002 0.000 0.299 136 T C 0.780 175.582 174.700 0.169 0.000 1.093 136 T CA 0.301 62.541 62.100 0.233 0.000 1.002 136 T CB 1.441 70.569 68.868 0.434 0.000 1.127 136 T HN 0.641 nan 8.240 nan 0.000 0.488 137 S N 1.982 117.769 115.700 0.146 0.000 2.474 137 S HA 0.043 4.514 4.470 0.002 0.000 0.235 137 S C 2.220 176.881 174.600 0.101 0.000 0.997 137 S CA 0.859 59.118 58.200 0.099 0.000 0.949 137 S CB -0.332 62.916 63.200 0.079 0.000 0.766 137 S HN 0.824 nan 8.310 nan 0.000 0.517 138 A N 0.185 123.099 122.820 0.157 0.000 2.014 138 A HA 0.013 4.334 4.320 0.002 0.000 0.218 138 A C 1.067 178.692 177.584 0.067 0.000 1.163 138 A CA 0.504 52.617 52.037 0.126 0.000 0.652 138 A CB -0.419 18.698 19.000 0.195 0.000 0.808 138 A HN 0.554 nan 8.150 nan 0.000 0.449 139 c N 1.805 120.439 118.600 0.057 0.000 2.248 139 c HA 0.515 5.087 4.570 0.002 0.000 0.320 139 c C 0.458 174.546 174.090 -0.003 0.000 1.065 139 c CA -0.642 55.664 56.329 -0.037 0.000 1.558 139 c CB -0.886 41.519 42.510 -0.174 0.000 1.787 139 c HN 0.511 nan 8.230 nan 0.000 0.426 140 T N -0.132 114.421 114.554 -0.001 0.000 2.767 140 T HA 0.477 4.828 4.350 0.002 0.000 0.288 140 T C 0.544 175.240 174.700 -0.005 0.000 0.963 140 T CA -0.474 61.630 62.100 0.006 0.000 1.019 140 T CB 2.105 70.979 68.868 0.010 0.000 0.923 140 T HN 0.646 nan 8.240 nan 0.000 0.468 141 R N 1.654 122.154 120.500 -0.001 0.000 2.144 141 R HA 0.410 4.751 4.340 0.002 0.000 0.195 141 R C 0.363 176.662 176.300 -0.002 0.000 1.077 141 R CA 0.122 56.220 56.100 -0.004 0.000 1.120 141 R CB 0.617 30.917 30.300 -0.001 0.000 1.060 141 R HN 0.677 nan 8.270 nan 0.000 0.520 145 S N 0.056 115.767 115.700 0.019 0.000 2.546 145 S HA 0.499 4.971 4.470 0.002 0.000 0.290 145 S C 0.435 175.061 174.600 0.043 0.000 1.262 145 S CA 0.706 58.926 58.200 0.034 0.000 1.083 145 S CB 0.890 64.102 63.200 0.021 0.000 0.859 145 S HN 0.938 nan 8.310 nan 0.000 0.495 146 S N 1.765 117.507 115.700 0.071 0.000 2.851 146 S HA 0.887 5.358 4.470 0.002 0.000 0.313 146 S C -1.442 173.278 174.600 0.200 0.000 1.163 146 S CA -0.619 57.639 58.200 0.097 0.000 0.850 146 S CB 0.906 64.136 63.200 0.050 0.000 1.245 146 S HN 0.507 nan 8.310 nan 0.000 0.558 147 F N -0.118 119.820 119.950 -0.020 0.000 2.824 147 F HA 0.596 5.124 4.527 0.002 0.000 0.330 147 F C -1.613 174.133 175.800 -0.090 0.000 1.175 147 F CA -1.392 56.586 58.000 -0.037 0.000 0.974 147 F CB 0.637 39.705 39.000 0.113 0.000 1.430 147 F HN 0.674 nan 8.300 nan 0.000 0.507 148 Y N 2.149 121.930 120.300 -0.865 0.000 2.650 148 Y HA 0.302 4.853 4.550 0.002 0.000 0.331 148 Y C 1.315 177.116 175.900 -0.165 0.000 1.165 148 Y CA 0.548 58.327 58.100 -0.535 0.000 1.473 148 Y CB 0.459 38.472 38.460 -0.745 0.000 1.224 148 Y HN 0.634 nan 8.280 nan 0.000 0.533 149 A N 2.877 125.725 122.820 0.048 0.000 1.972 149 A HA -0.157 4.164 4.320 0.002 0.000 0.219 149 A C 1.777 179.410 177.584 0.082 0.000 1.169 149 A CA 1.459 53.538 52.037 0.069 0.000 0.635 149 A CB -0.154 18.870 19.000 0.040 0.000 0.810 149 A HN 0.770 nan 8.150 nan 0.000 0.446 150 E N -0.965 119.270 120.200 0.058 0.000 2.479 150 E HA 0.131 4.482 4.350 0.002 0.000 0.193 150 E C 0.093 176.730 176.600 0.061 0.000 1.049 150 E CA 0.239 56.662 56.400 0.038 0.000 0.870 150 E CB 0.088 29.783 29.700 -0.009 0.000 0.944 150 E HN 0.519 nan 8.360 nan 0.000 0.492 151 M N 0.444 120.119 119.600 0.125 0.000 2.716 151 M HA 0.408 4.890 4.480 0.002 0.000 0.307 151 M C -0.130 176.376 176.300 0.342 0.000 1.223 151 M CA -0.738 54.681 55.300 0.198 0.000 0.871 151 M CB 1.847 34.577 32.600 0.217 0.000 1.739 151 M HN -0.387 nan 8.290 nan 0.000 0.475 152 K N 1.052 121.600 120.400 0.248 0.000 2.463 152 K HA 0.285 4.606 4.320 0.002 0.000 0.255 152 K C -1.399 175.215 176.600 0.024 0.000 0.942 152 K CA -0.275 56.108 56.287 0.161 0.000 0.814 152 K CB 2.113 34.664 32.500 0.085 0.000 1.122 152 K HN 0.679 nan 8.250 nan 0.000 0.425 153 W N 6.523 127.574 121.300 -0.415 0.000 2.433 153 W HA 0.239 4.901 4.660 0.002 0.000 0.331 153 W C -0.670 175.653 176.519 -0.328 0.000 1.110 153 W CA -1.200 55.788 57.345 -0.595 0.000 1.450 153 W CB -0.293 28.471 29.460 -1.160 0.000 1.348 153 W HN 0.445 nan 8.180 nan 0.000 0.415 154 L N 7.049 128.375 121.223 0.172 0.000 2.349 154 L HA 0.318 4.660 4.340 0.002 0.000 0.275 154 L C -0.143 176.992 176.870 0.441 0.000 1.115 154 L CA -0.680 54.275 54.840 0.192 0.000 0.820 154 L CB 0.413 42.602 42.059 0.216 0.000 1.135 154 L HN 0.127 nan 8.230 nan 0.000 0.445 155 L N 1.346 122.748 121.223 0.298 0.000 2.350 155 L HA 0.458 4.800 4.340 0.002 0.000 0.260 155 L C 0.135 177.096 176.870 0.153 0.000 1.015 155 L CA -0.099 54.880 54.840 0.231 0.000 0.821 155 L CB 2.292 44.265 42.059 -0.144 0.000 1.370 155 L HN 0.497 nan 8.230 nan 0.000 0.416 156 S N 0.463 116.252 115.700 0.148 0.000 2.589 156 S HA 0.101 4.572 4.470 0.002 0.000 0.265 156 S C 1.049 175.599 174.600 -0.083 0.000 1.342 156 S CA -0.430 57.756 58.200 -0.024 0.000 1.005 156 S CB 0.306 63.543 63.200 0.062 0.000 0.909 156 S HN 0.607 nan 8.310 nan 0.000 0.555 157 N N 2.243 120.884 118.700 -0.097 0.000 2.348 157 N HA -0.107 4.634 4.740 0.002 0.000 0.185 157 N C 0.611 176.079 175.510 -0.071 0.000 1.019 157 N CA 0.292 53.294 53.050 -0.081 0.000 0.880 157 N CB -0.621 37.825 38.487 -0.069 0.000 0.965 157 N HN 0.485 nan 8.380 nan 0.000 0.437 158 N N 0.773 119.461 118.700 -0.020 0.000 1.764 158 N HA -0.218 4.523 4.740 0.002 0.000 0.229 158 N C 0.190 175.715 175.510 0.025 0.000 1.330 158 N CA 0.727 53.783 53.050 0.009 0.000 0.848 158 N CB -0.612 37.880 38.487 0.008 0.000 1.334 158 N HN 0.286 nan 8.380 nan 0.000 0.666 159 A N 0.097 122.929 122.820 0.020 0.000 2.371 159 A HA 0.597 4.918 4.320 0.002 0.000 0.257 159 A C 0.565 178.191 177.584 0.071 0.000 1.089 159 A CA -0.092 51.961 52.037 0.026 0.000 0.794 159 A CB 0.573 19.572 19.000 -0.002 0.000 1.029 159 A HN 0.283 nan 8.150 nan 0.000 0.488 160 A N 1.587 124.448 122.820 0.069 0.000 2.492 160 A HA 0.451 4.773 4.320 0.002 0.000 0.254 160 A C -0.176 177.490 177.584 0.137 0.000 1.091 160 A CA -0.106 51.998 52.037 0.113 0.000 0.768 160 A CB -0.374 18.672 19.000 0.077 0.000 1.028 160 A HN 0.832 nan 8.150 nan 0.000 0.498 161 F N 4.311 124.319 119.950 0.097 0.000 2.412 161 F HA 0.444 4.972 4.527 0.002 0.000 0.348 161 F C -1.794 174.040 175.800 0.057 0.000 1.102 161 F CA -1.599 56.466 58.000 0.108 0.000 1.196 161 F CB 1.033 40.143 39.000 0.182 0.000 1.144 161 F HN 0.391 nan 8.300 nan 0.000 0.541 162 P HA 0.092 nan 4.420 nan 0.000 0.277 162 P C -1.631 175.758 177.300 0.148 0.000 1.240 162 P CA -0.476 62.675 63.100 0.085 0.000 0.798 162 P CB 0.720 32.393 31.700 -0.046 0.000 0.979 163 Q N 2.097 121.915 119.800 0.030 0.000 2.293 163 Q HA 0.314 4.655 4.340 0.002 0.000 0.263 163 Q C -0.949 174.958 176.000 -0.155 0.000 1.002 163 Q CA 0.833 56.602 55.803 -0.056 0.000 0.910 163 Q CB -0.019 28.688 28.738 -0.053 0.000 1.185 163 Q HN 0.344 nan 8.270 nan 0.000 0.401 164 M N 2.900 122.280 119.600 -0.367 0.000 2.393 164 M HA 0.439 4.920 4.480 0.002 0.000 0.316 164 M C -0.849 175.093 176.300 -0.598 0.000 1.087 164 M CA -0.642 54.344 55.300 -0.523 0.000 0.937 164 M CB 2.443 34.556 32.600 -0.813 0.000 1.668 164 M HN 0.537 nan 8.290 nan 0.000 0.438 165 T N 3.336 117.698 114.554 -0.320 0.000 2.829 165 T HA 0.564 4.915 4.350 0.002 0.000 0.280 165 T C -0.613 174.032 174.700 -0.092 0.000 0.999 165 T CA -0.930 61.060 62.100 -0.184 0.000 0.983 165 T CB 1.405 70.215 68.868 -0.097 0.000 0.968 165 T HN 0.351 nan 8.240 nan 0.000 0.446 166 K N 1.879 122.289 120.400 0.017 0.000 2.541 166 K HA 0.728 5.049 4.320 0.002 0.000 0.250 166 K C -1.068 175.667 176.600 0.225 0.000 0.950 166 K CA -0.572 55.697 56.287 -0.030 0.000 0.805 166 K CB 2.401 34.624 32.500 -0.462 0.000 1.166 166 K HN 0.724 nan 8.250 nan 0.000 0.430 167 A N 2.771 125.788 122.820 0.328 0.000 2.350 167 A HA 0.708 5.029 4.320 0.002 0.000 0.324 167 A C -1.739 176.195 177.584 0.584 0.000 1.118 167 A CA -0.656 51.606 52.037 0.375 0.000 0.783 167 A CB 1.050 20.157 19.000 0.178 0.000 1.236 167 A HN 0.659 nan 8.150 nan 0.000 0.457 168 Y N 1.795 122.298 120.300 0.339 0.000 2.354 168 Y HA 0.585 5.136 4.550 0.002 0.000 0.330 168 Y C -0.291 175.683 175.900 0.124 0.000 1.011 168 Y CA -0.580 57.650 58.100 0.217 0.000 1.099 168 Y CB 1.335 39.891 38.460 0.160 0.000 1.179 168 Y HN 0.786 nan 8.280 nan 0.000 0.442 169 R N 4.620 124.783 120.500 -0.561 0.000 2.312 169 R HA 0.287 4.628 4.340 0.002 0.000 0.311 169 R C -0.758 175.029 176.300 -0.855 0.000 1.004 169 R CA -0.702 55.093 56.100 -0.508 0.000 0.902 169 R CB 0.667 30.828 30.300 -0.233 0.000 1.073 169 R HN 0.801 nan 8.270 nan 0.000 0.457 170 N N 5.511 123.935 118.700 -0.460 0.000 2.416 170 N HA 0.061 4.802 4.740 0.002 0.000 0.265 170 N C -1.952 173.509 175.510 -0.083 0.000 1.195 170 N CA -1.832 51.117 53.050 -0.168 0.000 0.943 170 N CB 1.230 39.761 38.487 0.073 0.000 1.115 170 N HN 0.410 nan 8.380 nan 0.000 0.481 171 P HA 0.098 nan 4.420 nan 0.000 0.257 171 P C -0.011 177.254 177.300 -0.058 0.000 1.241 171 P CA 0.380 63.447 63.100 -0.055 0.000 0.816 171 P CB 0.509 32.182 31.700 -0.046 0.000 1.150 172 R N 0.283 120.744 120.500 -0.065 0.000 2.541 172 R HA 0.226 4.567 4.340 0.002 0.000 0.263 172 R C 0.465 176.738 176.300 -0.045 0.000 1.112 172 R CA -0.480 55.530 56.100 -0.150 0.000 1.170 172 R CB -0.254 29.766 30.300 -0.466 0.000 1.167 172 R HN -0.113 nan 8.270 nan 0.000 0.582 173 N N 0.517 119.185 118.700 -0.054 0.000 2.327 173 N HA -0.001 4.741 4.740 0.002 0.000 0.231 173 N C -1.101 174.427 175.510 0.029 0.000 1.130 173 N CA -0.031 53.015 53.050 -0.006 0.000 0.845 173 N CB 0.133 38.611 38.487 -0.015 0.000 1.073 173 N HN 0.407 nan 8.380 nan 0.000 0.496 174 K N -1.516 118.926 120.400 0.071 0.000 2.536 174 K HA 0.552 4.873 4.320 0.002 0.000 0.269 174 K C -3.148 173.568 176.600 0.192 0.000 0.965 174 K CA -1.963 54.396 56.287 0.121 0.000 0.860 174 K CB 1.516 34.090 32.500 0.122 0.000 1.423 174 K HN -0.220 nan 8.250 nan 0.000 0.438 175 P HA 0.004 nan 4.420 nan 0.000 0.268 175 P C -0.827 176.423 177.300 -0.083 0.000 1.204 175 P CA -0.047 63.081 63.100 0.047 0.000 0.768 175 P CB 0.891 32.601 31.700 0.016 0.000 0.842 176 A N 4.122 126.865 122.820 -0.128 0.000 2.301 176 A HA 0.365 4.686 4.320 0.002 0.000 0.298 176 A C -0.268 177.119 177.584 -0.329 0.000 1.185 176 A CA -0.629 51.096 52.037 -0.521 0.000 0.830 176 A CB 0.056 18.871 19.000 -0.308 0.000 1.112 176 A HN 0.548 nan 8.150 nan 0.000 0.508 177 L N 5.166 126.113 121.223 -0.461 0.000 2.363 177 L HA 0.312 4.653 4.340 0.002 0.000 0.286 177 L C -0.563 176.271 176.870 -0.059 0.000 1.106 177 L CA -0.197 54.526 54.840 -0.195 0.000 0.859 177 L CB -0.242 41.669 42.059 -0.246 0.000 1.223 177 L HN 0.499 nan 8.230 nan 0.000 0.446 178 I N 6.343 126.991 120.570 0.130 0.000 2.325 178 I HA 0.289 4.460 4.170 0.002 0.000 0.291 178 I C 0.139 176.509 176.117 0.421 0.000 1.019 178 I CA -0.272 61.198 61.300 0.283 0.000 1.302 178 I CB 0.977 39.227 38.000 0.416 0.000 1.401 178 I HN 0.386 nan 8.210 nan 0.000 0.485 179 I N 6.641 127.415 120.570 0.340 0.000 2.530 179 I HA 0.491 4.662 4.170 0.002 0.000 0.297 179 I C -0.549 175.803 176.117 0.391 0.000 1.011 179 I CA -0.562 60.887 61.300 0.248 0.000 1.107 179 I CB 1.749 39.789 38.000 0.067 0.000 1.285 179 I HN 0.759 nan 8.210 nan 0.000 0.436 180 W N 3.290 124.675 121.300 0.142 0.000 3.074 180 W HA 0.809 5.470 4.660 0.002 0.000 0.332 180 W C -0.966 175.513 176.519 -0.067 0.000 1.253 180 W CA -1.050 56.278 57.345 -0.028 0.000 1.180 180 W CB 0.944 30.448 29.460 0.073 0.000 1.445 180 W HN 0.675 nan 8.180 nan 0.000 0.573 181 G N 0.472 109.156 108.800 -0.193 0.000 2.498 181 G HA2 0.681 4.643 3.960 0.002 0.000 0.312 181 G HA3 0.681 4.643 3.960 0.002 0.000 0.312 181 G C -2.128 172.541 174.900 -0.386 0.000 1.230 181 G CA -1.148 43.592 45.100 -0.599 0.000 0.968 181 G HN 0.664 nan 8.290 nan 0.000 0.481 182 V N 1.495 121.152 119.914 -0.429 0.000 2.448 182 V HA 0.333 4.454 4.120 0.002 0.000 0.295 182 V C -0.376 175.442 176.094 -0.461 0.000 1.025 182 V CA -0.878 61.228 62.300 -0.324 0.000 0.859 182 V CB 1.447 33.150 31.823 -0.201 0.000 0.988 182 V HN 0.846 nan 8.190 nan 0.000 0.431 183 H N 5.338 124.103 119.070 -0.509 0.000 2.652 183 H HA 0.359 4.916 4.556 0.002 0.000 0.298 183 H C -0.892 174.221 175.328 -0.358 0.000 1.076 183 H CA -0.644 55.158 56.048 -0.410 0.000 1.360 183 H CB 0.624 30.199 29.762 -0.312 0.000 1.421 183 H HN 0.704 nan 8.280 nan 0.000 0.464 184 H N 4.216 123.038 119.070 -0.414 0.000 2.685 184 H HA 0.119 4.676 4.556 0.002 0.000 0.286 184 H C 0.264 175.314 175.328 -0.464 0.000 1.102 184 H CA -0.570 55.293 56.048 -0.309 0.000 1.254 184 H CB 0.876 30.567 29.762 -0.119 0.000 1.397 184 H HN 0.533 nan 8.280 nan 0.000 0.473 185 S N 1.715 117.203 115.700 -0.355 0.000 2.580 185 S HA -0.074 4.397 4.470 0.002 0.000 0.266 185 S C 1.652 176.284 174.600 0.053 0.000 1.354 185 S CA -0.466 57.663 58.200 -0.118 0.000 1.008 185 S CB 0.710 63.980 63.200 0.118 0.000 0.898 185 S HN 0.766 nan 8.310 nan 0.000 0.555 186 E N 0.017 120.297 120.200 0.135 0.000 2.347 186 E HA 0.003 4.354 4.350 0.002 0.000 0.196 186 E C 0.478 177.129 176.600 0.084 0.000 1.008 186 E CA 0.553 57.022 56.400 0.115 0.000 0.852 186 E CB 0.012 29.794 29.700 0.137 0.000 0.783 186 E HN 0.476 nan 8.360 nan 0.000 0.505 187 S N -1.391 114.361 115.700 0.086 0.000 2.643 187 S HA 0.259 4.730 4.470 0.002 0.000 0.270 187 S C 0.624 175.270 174.600 0.076 0.000 1.166 187 S CA -0.493 57.749 58.200 0.070 0.000 0.815 187 S CB 1.492 64.728 63.200 0.060 0.000 1.139 187 S HN -0.105 nan 8.310 nan 0.000 0.472 188 V N 1.988 121.941 119.914 0.066 0.000 2.295 188 V HA -0.149 3.972 4.120 0.002 0.000 0.246 188 V C 3.035 179.172 176.094 0.072 0.000 1.049 188 V CA 2.642 64.984 62.300 0.070 0.000 1.024 188 V CB -1.339 30.517 31.823 0.057 0.000 0.648 188 V HN 1.057 nan 8.190 nan 0.000 0.447 189 S N 0.235 115.969 115.700 0.057 0.000 2.402 189 S HA -0.242 4.230 4.470 0.002 0.000 0.229 189 S C 1.879 176.507 174.600 0.046 0.000 1.021 189 S CA 1.612 59.840 58.200 0.047 0.000 0.974 189 S CB -0.375 62.846 63.200 0.035 0.000 0.800 189 S HN 0.619 nan 8.310 nan 0.000 0.484 190 E N 1.696 121.932 120.200 0.059 0.000 2.106 190 E HA -0.147 4.204 4.350 0.002 0.000 0.192 190 E C 2.201 178.841 176.600 0.067 0.000 0.984 190 E CA 1.421 57.858 56.400 0.061 0.000 0.806 190 E CB -0.519 29.240 29.700 0.098 0.000 0.750 190 E HN 0.764 nan 8.360 nan 0.000 0.458 191 Q N -0.732 119.141 119.800 0.123 0.000 2.119 191 Q HA -0.114 4.227 4.340 0.002 0.000 0.201 191 Q C 1.667 177.767 176.000 0.166 0.000 0.972 191 Q CA 1.847 57.777 55.803 0.212 0.000 0.847 191 Q CB -0.038 28.845 28.738 0.242 0.000 0.903 191 Q HN 0.306 nan 8.270 nan 0.000 0.433 192 T N 0.810 115.427 114.554 0.105 0.000 2.867 192 T HA -0.112 4.239 4.350 0.002 0.000 0.268 192 T C 1.586 176.304 174.700 0.029 0.000 1.057 192 T CA 1.136 63.286 62.100 0.083 0.000 1.136 192 T CB -0.065 68.841 68.868 0.064 0.000 0.874 192 T HN 0.251 nan 8.240 nan 0.000 0.466 193 K N 0.831 121.222 120.400 -0.014 0.000 2.026 193 K HA 0.001 4.322 4.320 0.002 0.000 0.208 193 K C 2.087 178.603 176.600 -0.141 0.000 1.048 193 K CA 1.128 57.379 56.287 -0.061 0.000 0.929 193 K CB -0.192 32.272 32.500 -0.060 0.000 0.713 193 K HN 0.320 nan 8.250 nan 0.000 0.439 194 L N -0.497 120.551 121.223 -0.291 0.000 2.209 194 L HA 0.017 4.358 4.340 0.002 0.000 0.207 194 L C 0.555 177.099 176.870 -0.544 0.000 1.094 194 L CA 0.376 54.867 54.840 -0.582 0.000 0.790 194 L CB -0.076 41.385 42.059 -0.995 0.000 0.932 194 L HN 0.097 nan 8.230 nan 0.000 0.447 195 Y N -1.257 119.132 120.300 0.148 0.000 2.693 195 Y HA 0.626 5.177 4.550 0.002 0.000 0.331 195 Y C 0.899 176.892 175.900 0.155 0.000 1.092 195 Y CA -1.332 56.896 58.100 0.214 0.000 1.131 195 Y CB 0.057 38.605 38.460 0.147 0.000 1.318 195 Y HN -0.199 nan 8.280 nan 0.000 0.510 196 G N 0.322 109.327 108.800 0.342 0.000 2.664 196 G HA2 0.340 4.301 3.960 0.002 0.000 0.242 196 G HA3 0.340 4.301 3.960 0.002 0.000 0.242 196 G C -0.065 174.934 174.900 0.166 0.000 1.225 196 G CA -0.272 44.948 45.100 0.201 0.000 0.849 196 G HN 0.704 nan 8.290 nan 0.000 0.581 197 S N -0.536 115.231 115.700 0.112 0.000 2.593 197 S HA 0.663 5.134 4.470 0.002 0.000 0.269 197 S C 0.629 175.280 174.600 0.084 0.000 1.334 197 S CA 0.503 58.758 58.200 0.092 0.000 1.015 197 S CB 0.877 64.116 63.200 0.065 0.000 0.912 197 S HN 2.580 nan 8.310 nan 0.000 0.541 198 G N 1.392 110.236 108.800 0.073 0.000 2.541 198 G HA2 -0.011 3.950 3.960 0.002 0.000 0.686 198 G HA3 -0.011 3.950 3.960 0.002 0.000 0.686 198 G C -0.964 173.971 174.900 0.058 0.000 1.286 198 G CA -0.557 44.578 45.100 0.058 0.000 0.894 198 G HN 1.425 nan 8.290 nan 0.000 0.575 199 N N 0.539 119.264 118.700 0.042 0.000 2.513 199 N HA 0.460 5.201 4.740 0.002 0.000 0.268 199 N C -0.229 175.295 175.510 0.023 0.000 1.180 199 N CA -0.121 52.949 53.050 0.034 0.000 0.948 199 N CB 0.882 39.384 38.487 0.026 0.000 1.083 199 N HN 0.643 nan 8.380 nan 0.000 0.455 200 K N 1.595 122.002 120.400 0.012 0.000 2.138 200 K HA 0.460 4.781 4.320 0.002 0.000 0.263 200 K C -0.863 175.730 176.600 -0.010 0.000 0.965 200 K CA -0.727 55.547 56.287 -0.022 0.000 0.868 200 K CB 1.929 34.382 32.500 -0.080 0.000 1.083 200 K HN 0.547 nan 8.250 nan 0.000 0.443 201 L N 4.310 125.525 121.223 -0.013 0.000 2.438 201 L HA 0.513 4.854 4.340 0.002 0.000 0.270 201 L C -1.435 175.448 176.870 0.021 0.000 0.972 201 L CA -0.644 54.202 54.840 0.010 0.000 0.831 201 L CB 1.454 43.511 42.059 -0.003 0.000 1.273 201 L HN 0.625 nan 8.230 nan 0.000 0.405 202 I N 4.080 124.696 120.570 0.077 0.000 2.410 202 I HA 0.315 4.487 4.170 0.002 0.000 0.286 202 I C 0.143 176.344 176.117 0.139 0.000 1.009 202 I CA -0.345 61.014 61.300 0.097 0.000 1.111 202 I CB 2.218 40.312 38.000 0.156 0.000 1.262 202 I HN 0.592 nan 8.210 nan 0.000 0.443 203 T N 3.282 117.863 114.554 0.045 0.000 2.823 203 T HA 0.749 5.100 4.350 0.002 0.000 0.279 203 T C -0.525 174.156 174.700 -0.030 0.000 0.998 203 T CA -0.739 61.367 62.100 0.011 0.000 0.994 203 T CB 1.797 70.637 68.868 -0.047 0.000 0.960 203 T HN 0.179 nan 8.240 nan 0.000 0.448 204 V N 3.568 123.465 119.914 -0.029 0.000 2.487 204 V HA 0.679 4.801 4.120 0.002 0.000 0.298 204 V C -0.015 176.033 176.094 -0.077 0.000 1.028 204 V CA -0.864 61.301 62.300 -0.223 0.000 0.860 204 V CB 1.521 33.084 31.823 -0.432 0.000 0.991 204 V HN 0.976 nan 8.190 nan 0.000 0.427 205 R N 2.786 123.178 120.500 -0.180 0.000 2.510 205 R HA 0.632 4.974 4.340 0.002 0.000 0.294 205 R C -0.320 175.940 176.300 -0.066 0.000 1.056 205 R CA -0.060 56.003 56.100 -0.062 0.000 0.918 205 R CB 2.005 32.254 30.300 -0.085 0.000 1.187 205 R HN 0.940 nan 8.270 nan 0.000 0.437 206 S N 0.912 116.634 115.700 0.037 0.000 2.798 206 S HA 0.238 4.710 4.470 0.002 0.000 0.312 206 S C 0.938 175.560 174.600 0.037 0.000 1.122 206 S CA -0.114 58.102 58.200 0.027 0.000 0.949 206 S CB 1.526 64.759 63.200 0.054 0.000 1.235 206 S HN 0.574 nan 8.310 nan 0.000 0.552 207 S N -0.383 115.336 115.700 0.031 0.000 2.555 207 S HA 0.154 4.626 4.470 0.002 0.000 0.230 207 S C 0.945 175.567 174.600 0.037 0.000 0.978 207 S CA 0.380 58.593 58.200 0.023 0.000 0.934 207 S CB -0.519 62.691 63.200 0.017 0.000 0.766 207 S HN 0.702 nan 8.310 nan 0.000 0.533 208 K N -0.901 119.541 120.400 0.072 0.000 2.477 208 K HA 0.280 4.602 4.320 0.002 0.000 0.208 208 K C -1.064 175.621 176.600 0.142 0.000 1.117 208 K CA -0.175 56.164 56.287 0.087 0.000 1.039 208 K CB 0.868 33.424 32.500 0.093 0.000 0.937 208 K HN 0.478 nan 8.250 nan 0.000 0.570 209 Y N 1.070 121.367 120.300 -0.005 0.000 2.457 209 Y HA 0.337 4.888 4.550 0.002 0.000 0.343 209 Y C -1.745 174.135 175.900 -0.034 0.000 0.994 209 Y CA -0.674 57.424 58.100 -0.003 0.000 1.031 209 Y CB 2.004 40.486 38.460 0.037 0.000 1.246 209 Y HN -0.170 nan 8.280 nan 0.000 0.449 210 Q N 4.868 124.338 119.800 -0.551 0.000 2.296 210 Q HA 0.442 4.783 4.340 0.002 0.000 0.254 210 Q C -2.061 173.590 176.000 -0.580 0.000 0.936 210 Q CA -0.663 54.900 55.803 -0.400 0.000 0.834 210 Q CB 1.815 30.424 28.738 -0.216 0.000 1.340 210 Q HN 0.718 nan 8.270 nan 0.000 0.428 211 Q N 1.271 120.796 119.800 -0.458 0.000 2.386 211 Q HA 0.594 4.935 4.340 0.002 0.000 0.274 211 Q C -1.920 173.851 176.000 -0.383 0.000 1.011 211 Q CA -0.405 55.117 55.803 -0.469 0.000 0.867 211 Q CB 2.324 30.737 28.738 -0.541 0.000 1.409 211 Q HN 0.622 nan 8.270 nan 0.000 0.395 212 S N 1.783 117.180 115.700 -0.505 0.000 2.568 212 S HA 0.914 5.385 4.470 0.002 0.000 0.302 212 S C -1.076 173.162 174.600 -0.603 0.000 1.082 212 S CA -0.507 57.474 58.200 -0.365 0.000 1.009 212 S CB 0.905 63.998 63.200 -0.178 0.000 1.069 212 S HN 0.383 nan 8.310 nan 0.000 0.500 213 F N 0.614 120.574 119.950 0.017 0.000 2.556 213 F HA 0.612 5.140 4.527 0.002 0.000 0.314 213 F C 0.362 176.178 175.800 0.027 0.000 1.106 213 F CA -0.550 57.472 58.000 0.038 0.000 0.911 213 F CB 2.685 41.738 39.000 0.088 0.000 1.190 213 F HN 0.798 nan 8.300 nan 0.000 0.448 214 T N 0.768 115.444 114.554 0.203 0.000 2.841 214 T HA 0.640 4.991 4.350 0.002 0.000 0.283 214 T C -2.817 171.973 174.700 0.151 0.000 1.000 214 T CA -2.277 59.898 62.100 0.126 0.000 0.977 214 T CB 1.824 70.739 68.868 0.077 0.000 0.979 214 T HN 0.249 nan 8.240 nan 0.000 0.446 215 P HA 0.271 nan 4.420 nan 0.000 0.272 215 P C -0.740 176.689 177.300 0.215 0.000 1.223 215 P CA -0.488 62.633 63.100 0.035 0.000 0.784 215 P CB 0.504 32.156 31.700 -0.079 0.000 0.923 216 N N 2.066 121.052 118.700 0.476 0.000 2.898 216 N HA 0.279 5.020 4.740 0.002 0.000 0.245 216 N C -2.581 173.026 175.510 0.161 0.000 1.185 216 N CA -1.985 51.209 53.050 0.239 0.000 0.879 216 N CB 0.089 38.638 38.487 0.103 0.000 1.157 216 N HN 0.151 nan 8.380 nan 0.000 0.503 217 P HA 0.178 nan 4.420 nan 0.000 0.262 217 P C 0.767 178.105 177.300 0.064 0.000 1.199 217 P CA 0.574 63.725 63.100 0.084 0.000 0.763 217 P CB 0.621 32.370 31.700 0.080 0.000 0.790 218 G N 2.724 111.560 108.800 0.059 0.000 2.336 218 G HA2 -0.169 3.792 3.960 0.002 0.000 0.194 218 G HA3 -0.169 3.792 3.960 0.002 0.000 0.194 218 G C 0.987 175.907 174.900 0.034 0.000 0.999 218 G CA 0.220 45.347 45.100 0.045 0.000 0.669 218 G HN 0.623 nan 8.290 nan 0.000 0.482 219 A N 0.252 123.090 122.820 0.029 0.000 2.123 219 A HA 0.617 4.938 4.320 0.002 0.000 0.214 219 A C 1.364 178.963 177.584 0.024 0.000 1.152 219 A CA 2.025 54.060 52.037 -0.003 0.000 0.728 219 A CB -0.190 18.759 19.000 -0.084 0.000 0.814 219 A HN 1.325 nan 8.150 nan 0.000 0.464 230 I N 1.948 122.651 120.570 0.221 0.000 2.390 230 I HA 0.279 4.450 4.170 0.002 0.000 0.283 230 I C -0.888 174.940 176.117 -0.481 0.000 1.016 230 I CA -0.819 60.373 61.300 -0.181 0.000 1.151 230 I CB 1.802 39.588 38.000 -0.357 0.000 1.293 230 I HN 0.443 nan 8.210 nan 0.000 0.458 231 D N 6.513 126.649 120.400 -0.441 0.000 2.225 231 D HA 0.380 5.021 4.640 0.002 0.000 0.248 231 D C -0.637 175.051 176.300 -1.019 0.000 1.096 231 D CA 0.121 53.796 54.000 -0.541 0.000 0.863 231 D CB 1.369 42.053 40.800 -0.192 0.000 1.156 231 D HN 0.108 nan 8.370 nan 0.000 0.450 232 F N 1.973 121.371 119.950 -0.920 0.000 2.421 232 F HA 0.306 4.834 4.527 0.002 0.000 0.337 232 F C 1.105 176.194 175.800 -1.185 0.000 1.105 232 F CA -0.527 56.800 58.000 -1.122 0.000 1.049 232 F CB 1.299 39.378 39.000 -1.534 0.000 1.139 232 F HN 0.177 nan 8.300 nan 0.000 0.479 233 H N 2.003 120.646 119.070 -0.712 0.000 2.834 233 H HA 0.406 4.963 4.556 0.002 0.000 0.369 233 H C -1.066 173.627 175.328 -1.058 0.000 1.174 233 H CA -0.857 54.698 56.048 -0.821 0.000 1.165 233 H CB 2.574 31.747 29.762 -0.983 0.000 1.820 233 H HN 0.772 nan 8.280 nan 0.000 0.558 234 W N 1.050 121.914 121.300 -0.726 0.000 3.213 234 W HA 0.504 5.166 4.660 0.002 0.000 0.318 234 W C -2.241 174.221 176.519 -0.095 0.000 1.248 234 W CA -1.037 56.078 57.345 -0.383 0.000 1.187 234 W CB 0.624 30.029 29.460 -0.091 0.000 1.403 234 W HN 0.521 nan 8.180 nan 0.000 0.556 235 L N 0.260 121.648 121.223 0.274 0.000 2.409 235 L HA 0.814 5.155 4.340 0.002 0.000 0.255 235 L C -1.596 175.437 176.870 0.270 0.000 1.027 235 L CA -1.487 53.412 54.840 0.098 0.000 0.834 235 L CB 1.637 43.592 42.059 -0.174 0.000 1.426 235 L HN 0.399 nan 8.230 nan 0.000 0.411 236 L N 2.079 123.425 121.223 0.204 0.000 2.287 236 L HA 0.558 4.899 4.340 0.002 0.000 0.287 236 L C -0.859 176.074 176.870 0.105 0.000 1.022 236 L CA -0.522 54.412 54.840 0.157 0.000 0.814 236 L CB 1.648 43.817 42.059 0.184 0.000 1.217 236 L HN 0.550 nan 8.230 nan 0.000 0.420 237 L N 3.888 125.159 121.223 0.081 0.000 2.262 237 L HA 0.391 4.732 4.340 0.002 0.000 0.288 237 L C -0.146 176.770 176.870 0.076 0.000 1.035 237 L CA -0.133 54.758 54.840 0.085 0.000 0.820 237 L CB 0.625 42.753 42.059 0.115 0.000 1.204 237 L HN 0.430 nan 8.230 nan 0.000 0.424 238 D N 6.548 126.990 120.400 0.070 0.000 2.419 238 D HA 0.085 4.727 4.640 0.002 0.000 0.236 238 D C -2.293 174.044 176.300 0.061 0.000 1.165 238 D CA -0.914 53.125 54.000 0.065 0.000 0.882 238 D CB 0.293 41.125 40.800 0.055 0.000 1.201 238 D HN 0.357 nan 8.370 nan 0.000 0.443 239 P HA -0.051 nan 4.420 nan 0.000 0.261 239 P C 0.156 177.467 177.300 0.018 0.000 1.173 239 P CA 0.671 63.798 63.100 0.045 0.000 0.760 239 P CB 0.222 31.944 31.700 0.037 0.000 0.783 240 N N -1.050 117.647 118.700 -0.005 0.000 2.955 240 N HA -0.213 4.528 4.740 0.002 0.000 0.230 240 N C -0.014 175.480 175.510 -0.026 0.000 0.891 240 N CA 1.357 54.393 53.050 -0.023 0.000 1.002 240 N CB -1.189 37.291 38.487 -0.012 0.000 1.063 240 N HN 0.498 nan 8.380 nan 0.000 0.601 241 D N -0.262 120.131 120.400 -0.013 0.000 2.313 241 D HA 0.310 4.952 4.640 0.002 0.000 0.247 241 D C -0.448 175.834 176.300 -0.029 0.000 1.094 241 D CA 0.496 54.491 54.000 -0.008 0.000 0.925 241 D CB 0.850 41.661 40.800 0.018 0.000 1.188 241 D HN 0.046 nan 8.370 nan 0.000 0.430 242 T N 1.672 116.213 114.554 -0.021 0.000 2.823 242 T HA 0.377 4.728 4.350 0.002 0.000 0.279 242 T C -0.653 174.043 174.700 -0.007 0.000 0.998 242 T CA -0.612 61.475 62.100 -0.021 0.000 0.994 242 T CB 1.512 70.371 68.868 -0.016 0.000 0.960 242 T HN 0.179 nan 8.240 nan 0.000 0.448 243 V N 4.077 124.002 119.914 0.018 0.000 2.394 243 V HA 0.568 4.689 4.120 0.002 0.000 0.282 243 V C -0.372 175.619 176.094 -0.172 0.000 1.031 243 V CA -0.124 62.114 62.300 -0.104 0.000 0.881 243 V CB 1.356 33.112 31.823 -0.112 0.000 0.982 243 V HN 1.018 nan 8.190 nan 0.000 0.451 244 T N 7.997 122.376 114.554 -0.292 0.000 2.779 244 T HA 0.576 4.927 4.350 0.002 0.000 0.280 244 T C -0.788 173.671 174.700 -0.401 0.000 0.987 244 T CA 0.066 62.041 62.100 -0.208 0.000 0.966 244 T CB 0.778 69.589 68.868 -0.095 0.000 0.933 244 T HN 0.428 nan 8.240 nan 0.000 0.442 245 F N 1.818 121.769 119.950 0.002 0.000 2.411 245 F HA 0.470 4.998 4.527 0.002 0.000 0.352 245 F C 0.878 176.647 175.800 -0.052 0.000 1.123 245 F CA -0.770 57.183 58.000 -0.078 0.000 1.044 245 F CB 1.676 40.627 39.000 -0.082 0.000 1.135 245 F HN 0.359 nan 8.300 nan 0.000 0.461 246 T N 5.247 119.839 114.554 0.064 0.000 2.812 246 T HA 0.685 5.036 4.350 0.002 0.000 0.282 246 T C -1.025 173.658 174.700 -0.029 0.000 0.990 246 T CA -0.532 61.528 62.100 -0.066 0.000 0.960 246 T CB 0.670 69.488 68.868 -0.085 0.000 0.948 246 T HN 0.433 nan 8.240 nan 0.000 0.438 247 F N 0.959 120.772 119.950 -0.227 0.000 2.693 247 F HA 0.644 5.172 4.527 0.002 0.000 0.309 247 F C -0.336 175.371 175.800 -0.156 0.000 1.129 247 F CA -1.205 56.633 58.000 -0.269 0.000 0.948 247 F CB 1.298 39.980 39.000 -0.531 0.000 1.315 247 F HN 0.387 nan 8.300 nan 0.000 0.447 248 N N 0.354 119.024 118.700 -0.049 0.000 2.387 248 N HA 0.539 5.281 4.740 0.002 0.000 0.259 248 N C -0.214 175.078 175.510 -0.364 0.000 1.369 248 N CA 0.072 53.078 53.050 -0.073 0.000 0.867 248 N CB 1.100 39.586 38.487 -0.001 0.000 1.341 248 N HN 1.556 nan 8.380 nan 0.000 0.495 249 G N -1.044 107.327 108.800 -0.715 0.000 2.347 249 G HA2 0.479 4.440 3.960 0.002 0.000 0.477 249 G HA3 0.479 4.440 3.960 0.002 0.000 0.477 249 G C -0.084 174.262 174.900 -0.924 0.000 1.349 249 G CA -0.073 44.334 45.100 -1.154 0.000 1.000 249 G HN 1.090 nan 8.290 nan 0.000 0.605 250 A N -1.477 120.379 122.820 -1.607 0.000 2.816 250 A HA -0.063 4.258 4.320 0.002 0.000 0.270 250 A C 0.382 177.779 177.584 -0.312 0.000 1.413 250 A CA 2.129 53.707 52.037 -0.765 0.000 0.866 250 A CB -1.814 16.918 19.000 -0.447 0.000 1.032 250 A HN 2.319 nan 8.150 nan 0.000 0.642 251 F N 0.753 120.403 119.950 -0.498 0.000 2.411 251 F HA 0.618 5.146 4.527 0.002 0.000 0.352 251 F C -0.139 175.426 175.800 -0.391 0.000 1.123 251 F CA -1.996 55.722 58.000 -0.470 0.000 1.044 251 F CB 0.750 39.291 39.000 -0.764 0.000 1.135 251 F HN 0.131 nan 8.300 nan 0.000 0.461 252 I N 6.741 126.774 120.570 -0.894 0.000 2.287 252 I HA 0.300 4.472 4.170 0.002 0.000 0.290 252 I C 0.432 175.908 176.117 -1.067 0.000 1.069 252 I CA -0.464 60.398 61.300 -0.730 0.000 1.237 252 I CB 0.054 37.791 38.000 -0.439 0.000 1.418 252 I HN 0.661 nan 8.210 nan 0.000 0.481 253 A N 10.186 132.433 122.820 -0.954 0.000 2.354 253 A HA 0.644 4.965 4.320 0.002 0.000 0.269 253 A C -2.260 175.191 177.584 -0.220 0.000 1.109 253 A CA -1.176 50.382 52.037 -0.799 0.000 0.800 253 A CB -0.035 18.787 19.000 -0.298 0.000 1.045 253 A HN 0.441 nan 8.150 nan 0.000 0.489 254 P HA 0.121 nan 4.420 nan 0.000 0.276 254 P C -0.438 176.934 177.300 0.120 0.000 1.230 254 P CA 0.229 63.351 63.100 0.036 0.000 0.776 254 P CB 1.410 33.147 31.700 0.062 0.000 0.888 255 D N 2.685 123.131 120.400 0.077 0.000 2.323 255 D HA 0.039 4.681 4.640 0.002 0.000 0.218 255 D C 0.235 176.506 176.300 -0.049 0.000 0.973 255 D CA 0.864 54.909 54.000 0.075 0.000 0.890 255 D CB 0.572 41.440 40.800 0.113 0.000 1.011 255 D HN 0.274 nan 8.370 nan 0.000 0.499 256 R N -0.936 119.529 120.500 -0.059 0.000 2.837 256 R HA 0.577 4.919 4.340 0.002 0.000 0.271 256 R C -0.917 175.305 176.300 -0.132 0.000 0.993 256 R CA -0.705 55.337 56.100 -0.098 0.000 0.931 256 R CB 2.133 32.413 30.300 -0.033 0.000 1.206 256 R HN -0.120 nan 8.270 nan 0.000 0.474 257 T N -0.353 114.095 114.554 -0.178 0.000 2.942 257 T HA 0.529 4.880 4.350 0.002 0.000 0.289 257 T C -0.687 173.868 174.700 -0.242 0.000 1.044 257 T CA -0.495 61.468 62.100 -0.229 0.000 1.023 257 T CB 1.361 70.021 68.868 -0.347 0.000 1.123 257 T HN 0.470 nan 8.240 nan 0.000 0.512 258 S N 1.596 117.083 115.700 -0.354 0.000 2.549 258 S HA 0.765 5.236 4.470 0.002 0.000 0.297 258 S C -1.337 172.860 174.600 -0.671 0.000 1.115 258 S CA -0.500 57.513 58.200 -0.312 0.000 1.059 258 S CB 0.591 63.692 63.200 -0.164 0.000 1.046 258 S HN 0.549 nan 8.310 nan 0.000 0.506 259 F N 1.393 121.248 119.950 -0.160 0.000 2.551 259 F HA 0.576 5.104 4.527 0.002 0.000 0.316 259 F C -0.452 175.286 175.800 -0.104 0.000 1.089 259 F CA -1.051 56.812 58.000 -0.229 0.000 0.915 259 F CB 1.000 39.935 39.000 -0.109 0.000 1.186 259 F HN 0.390 nan 8.300 nan 0.000 0.456 260 F N 1.710 121.724 119.950 0.107 0.000 2.382 260 F HA 0.541 5.069 4.527 0.002 0.000 0.331 260 F C 0.815 176.622 175.800 0.012 0.000 1.121 260 F CA -1.150 56.853 58.000 0.005 0.000 1.183 260 F CB 0.518 39.511 39.000 -0.011 0.000 1.207 260 F HN 0.336 nan 8.300 nan 0.000 0.555 264 E N 0.046 120.240 120.200 -0.011 0.000 2.248 264 E HA 0.645 4.996 4.350 0.002 0.000 0.267 264 E C -0.835 175.748 176.600 -0.029 0.000 0.877 264 E CA -0.482 55.904 56.400 -0.022 0.000 0.759 264 E CB 2.408 32.105 29.700 -0.005 0.000 1.182 264 E HN 0.706 nan 8.360 nan 0.000 0.418 265 S N 1.728 117.402 115.700 -0.044 0.000 2.607 265 S HA 0.641 5.112 4.470 0.002 0.000 0.273 265 S C -1.596 172.979 174.600 -0.042 0.000 1.148 265 S CA -0.944 57.231 58.200 -0.041 0.000 0.833 265 S CB 1.181 64.352 63.200 -0.048 0.000 1.130 265 S HN 0.328 nan 8.310 nan 0.000 0.470 266 L N 1.511 122.711 121.223 -0.039 0.000 2.317 266 L HA 0.823 5.164 4.340 0.002 0.000 0.281 266 L C 0.294 177.116 176.870 -0.081 0.000 1.024 266 L CA 0.079 54.898 54.840 -0.035 0.000 0.810 266 L CB 1.240 43.309 42.059 0.017 0.000 1.240 266 L HN 1.071 nan 8.230 nan 0.000 0.427 267 G N 4.149 112.903 108.800 -0.076 0.000 2.348 267 G HA2 0.594 4.555 3.960 0.002 0.000 0.312 267 G HA3 0.594 4.555 3.960 0.002 0.000 0.312 267 G C -1.441 173.402 174.900 -0.096 0.000 1.126 267 G CA -0.359 44.680 45.100 -0.102 0.000 0.865 267 G HN 0.535 nan 8.290 nan 0.000 0.474 268 V N 1.912 121.745 119.914 -0.134 0.000 2.789 268 V HA 0.439 4.560 4.120 0.002 0.000 0.311 268 V C -0.469 175.556 176.094 -0.115 0.000 1.073 268 V CA -0.827 61.402 62.300 -0.118 0.000 0.921 268 V CB 2.067 33.769 31.823 -0.201 0.000 1.009 268 V HN 0.798 nan 8.190 nan 0.000 0.426 269 Q N 1.953 121.707 119.800 -0.077 0.000 2.333 269 Q HA 0.758 5.099 4.340 0.002 0.000 0.268 269 Q C -0.747 175.213 176.000 -0.068 0.000 1.007 269 Q CA -0.176 55.580 55.803 -0.078 0.000 0.810 269 Q CB 2.113 30.814 28.738 -0.061 0.000 1.264 269 Q HN 0.763 nan 8.270 nan 0.000 0.452 270 S N 0.813 116.463 115.700 -0.084 0.000 2.588 270 S HA 0.273 4.745 4.470 0.002 0.000 0.269 270 S C -1.188 173.366 174.600 -0.077 0.000 1.157 270 S CA -0.602 57.548 58.200 -0.082 0.000 0.824 270 S CB 1.106 64.245 63.200 -0.101 0.000 1.126 270 S HN 0.747 nan 8.310 nan 0.000 0.464 271 D N 1.074 121.434 120.400 -0.066 0.000 2.433 271 D HA 0.328 4.969 4.640 0.002 0.000 0.211 271 D C 0.576 176.844 176.300 -0.054 0.000 1.114 271 D CA -0.010 53.957 54.000 -0.055 0.000 0.837 271 D CB 0.033 40.809 40.800 -0.040 0.000 0.984 271 D HN 0.553 nan 8.370 nan 0.000 0.505 272 A N 2.027 124.806 122.820 -0.067 0.000 2.401 272 A HA 0.494 4.815 4.320 0.002 0.000 0.259 272 A C -2.143 175.409 177.584 -0.053 0.000 1.103 272 A CA -1.003 50.998 52.037 -0.059 0.000 0.789 272 A CB 0.086 19.040 19.000 -0.077 0.000 1.035 272 A HN 0.064 nan 8.150 nan 0.000 0.491 273 P HA 0.211 nan 4.420 nan 0.000 0.272 273 P C -0.481 176.800 177.300 -0.032 0.000 1.230 273 P CA -0.091 62.989 63.100 -0.033 0.000 0.788 273 P CB 0.490 32.178 31.700 -0.021 0.000 0.949 274 L N 1.383 122.586 121.223 -0.034 0.000 2.417 274 L HA 0.336 4.678 4.340 0.002 0.000 0.268 274 L C 0.876 177.740 176.870 -0.010 0.000 1.158 274 L CA 0.482 55.304 54.840 -0.030 0.000 0.819 274 L CB 0.039 42.075 42.059 -0.038 0.000 1.112 274 L HN 0.443 nan 8.230 nan 0.000 0.458 275 D N -0.650 119.751 120.400 0.002 0.000 2.664 275 D HA 0.217 4.859 4.640 0.002 0.000 0.292 275 D C 0.402 176.714 176.300 0.020 0.000 1.214 275 D CA 0.458 54.465 54.000 0.012 0.000 0.932 275 D CB 1.654 42.464 40.800 0.017 0.000 1.420 275 D HN 0.541 nan 8.370 nan 0.000 0.471 276 S N -1.667 114.045 115.700 0.020 0.000 2.916 276 S HA -0.279 4.192 4.470 0.002 0.000 0.306 276 S C 0.569 175.181 174.600 0.021 0.000 1.312 276 S CA 1.428 59.638 58.200 0.018 0.000 1.131 276 S CB -3.078 60.130 63.200 0.013 0.000 1.312 276 S HN 1.124 nan 8.310 nan 0.000 0.734 277 c N -0.323 118.294 118.600 0.028 0.000 2.634 277 c HA 0.881 5.453 4.570 0.002 0.000 0.313 277 c C -0.057 174.059 174.090 0.044 0.000 1.198 277 c CA -1.306 55.041 56.329 0.031 0.000 1.605 277 c CB 1.443 43.971 42.510 0.030 0.000 2.196 277 c HN 0.650 nan 8.230 nan 0.000 0.486 278 R N 0.810 121.329 120.500 0.033 0.000 2.474 278 R HA 0.718 5.059 4.340 0.002 0.000 0.295 278 R C -0.042 176.269 176.300 0.019 0.000 0.980 278 R CA 0.300 56.422 56.100 0.038 0.000 0.934 278 R CB 1.632 31.945 30.300 0.022 0.000 1.101 278 R HN 1.255 nan 8.270 nan 0.000 0.469 279 G N 1.291 110.105 108.800 0.023 0.000 2.732 279 G HA2 0.186 4.147 3.960 0.002 0.000 0.296 279 G HA3 0.186 4.147 3.960 0.002 0.000 0.296 279 G C -1.016 173.741 174.900 -0.238 0.000 1.448 279 G CA -0.499 44.529 45.100 -0.120 0.000 0.911 279 G HN 0.637 nan 8.290 nan 0.000 0.528 280 D N -0.382 119.780 120.400 -0.396 0.000 2.469 280 D HA 0.130 4.771 4.640 0.002 0.000 0.213 280 D C -0.032 175.917 176.300 -0.585 0.000 1.135 280 D CA 0.236 54.030 54.000 -0.342 0.000 0.834 280 D CB 1.331 42.055 40.800 -0.126 0.000 1.009 280 D HN 0.338 nan 8.370 nan 0.000 0.507 281 c N 1.622 119.721 118.600 -0.835 0.000 2.344 281 c HA 0.620 5.191 4.570 0.002 0.000 0.326 281 c C -1.148 172.561 174.090 -0.635 0.000 1.201 281 c CA -0.617 55.386 56.329 -0.543 0.000 1.410 281 c CB -1.278 41.094 42.510 -0.231 0.000 2.070 281 c HN -0.080 nan 8.230 nan 0.000 0.445 282 F N 4.687 124.679 119.950 0.070 0.000 2.561 282 F HA 0.753 5.282 4.527 0.003 0.000 0.321 282 F C 0.406 176.281 175.800 0.124 0.000 1.065 282 F CA -0.310 57.725 58.000 0.058 0.000 0.934 282 F CB 1.440 40.435 39.000 -0.009 0.000 1.215 282 F HN 0.814 nan 8.300 nan 0.000 0.471 283 H N -3.098 116.073 119.070 0.169 0.000 2.948 283 H HA 0.367 4.924 4.556 0.002 0.000 0.315 283 H C 0.536 175.894 175.328 0.051 0.000 1.360 283 H CA -0.554 55.539 56.048 0.075 0.000 1.125 283 H CB 0.895 30.675 29.762 0.031 0.000 1.844 283 H HN 0.403 nan 8.280 nan 0.000 0.529 284 S N -0.260 115.483 115.700 0.072 0.000 2.390 284 S HA -0.210 4.261 4.470 0.002 0.000 0.234 284 S C 1.803 176.338 174.600 -0.107 0.000 1.063 284 S CA 2.176 60.376 58.200 0.001 0.000 1.108 284 S CB -1.139 62.100 63.200 0.065 0.000 0.975 284 S HN 0.864 nan 8.310 nan 0.000 0.442 285 G N -0.833 107.865 108.800 -0.169 0.000 3.371 285 G HA2 0.526 4.487 3.960 0.002 0.000 0.248 285 G HA3 0.526 4.487 3.960 0.002 0.000 0.248 285 G C 0.584 175.226 174.900 -0.429 0.000 1.161 285 G CA 0.378 45.369 45.100 -0.181 0.000 0.796 285 G HN 1.055 nan 8.290 nan 0.000 0.539 286 G N -0.586 107.775 108.800 -0.733 0.000 2.250 286 G HA2 0.105 4.066 3.960 0.002 0.000 0.189 286 G HA3 0.105 4.066 3.960 0.002 0.000 0.189 286 G C -0.604 174.121 174.900 -0.290 0.000 1.298 286 G CA -0.150 44.724 45.100 -0.378 0.000 1.246 286 G HN 0.604 nan 8.290 nan 0.000 0.513 287 T N 0.874 115.416 114.554 -0.021 0.000 2.841 287 T HA 0.669 5.020 4.350 0.002 0.000 0.283 287 T C -0.138 174.620 174.700 0.096 0.000 1.000 287 T CA -0.222 61.914 62.100 0.059 0.000 0.977 287 T CB 1.657 70.557 68.868 0.054 0.000 0.979 287 T HN 0.585 nan 8.240 nan 0.000 0.446 288 I N 2.822 123.425 120.570 0.054 0.000 2.312 288 I HA 0.406 4.578 4.170 0.002 0.000 0.290 288 I C -0.551 175.532 176.117 -0.056 0.000 1.008 288 I CA -0.807 60.505 61.300 0.020 0.000 1.226 288 I CB 1.267 39.270 38.000 0.006 0.000 1.371 288 I HN 0.250 nan 8.210 nan 0.000 0.468 289 V N 5.529 125.424 119.914 -0.033 0.000 2.350 289 V HA 0.589 4.710 4.120 0.002 0.000 0.285 289 V C -0.157 175.917 176.094 -0.034 0.000 1.014 289 V CA -0.150 62.122 62.300 -0.046 0.000 0.831 289 V CB 1.343 33.148 31.823 -0.030 0.000 1.000 289 V HN 0.803 nan 8.190 nan 0.000 0.433 290 S N 2.826 118.499 115.700 -0.045 0.000 2.586 290 S HA 0.378 4.849 4.470 0.002 0.000 0.277 290 S C 0.273 174.841 174.600 -0.053 0.000 1.131 290 S CA -0.248 57.927 58.200 -0.041 0.000 0.848 290 S CB 2.236 65.414 63.200 -0.036 0.000 1.091 290 S HN 0.524 nan 8.310 nan 0.000 0.453 291 S N 1.907 117.577 115.700 -0.052 0.000 2.540 291 S HA 0.377 4.848 4.470 0.002 0.000 0.218 291 S C 0.338 174.886 174.600 -0.086 0.000 0.977 291 S CA -0.294 57.868 58.200 -0.063 0.000 0.918 291 S CB -0.205 62.965 63.200 -0.049 0.000 0.806 291 S HN 0.545 nan 8.310 nan 0.000 0.496 292 L N 2.993 124.165 121.223 -0.085 0.000 2.439 292 L HA 0.178 4.519 4.340 0.002 0.000 0.269 292 L C -1.097 175.646 176.870 -0.212 0.000 1.179 292 L CA -1.438 53.332 54.840 -0.116 0.000 0.828 292 L CB 0.150 42.171 42.059 -0.062 0.000 1.106 292 L HN -0.000 nan 8.230 nan 0.000 0.467 293 P HA -0.105 nan 4.420 nan 0.000 0.218 293 P C -0.135 176.679 177.300 -0.810 0.000 1.149 293 P CA 1.369 64.026 63.100 -0.738 0.000 0.817 293 P CB 0.172 31.143 31.700 -1.215 0.000 0.785 294 F N -0.335 119.594 119.950 -0.034 0.000 2.593 294 F HA 0.520 5.048 4.527 0.001 0.000 0.320 294 F C 0.243 176.013 175.800 -0.050 0.000 1.060 294 F CA -1.229 56.743 58.000 -0.047 0.000 0.940 294 F CB 1.491 40.449 39.000 -0.070 0.000 1.268 294 F HN -0.275 nan 8.300 nan 0.000 0.475 295 Q N -0.022 119.862 119.800 0.140 0.000 2.389 295 Q HA 0.343 4.684 4.340 0.002 0.000 0.277 295 Q C -1.374 174.625 176.000 -0.003 0.000 1.082 295 Q CA -0.831 55.010 55.803 0.064 0.000 0.810 295 Q CB 1.960 30.735 28.738 0.061 0.000 1.374 295 Q HN 0.672 nan 8.270 nan 0.000 0.422 296 N N 1.836 120.527 118.700 -0.015 0.000 2.338 296 N HA 0.235 4.976 4.740 0.002 0.000 0.251 296 N C -0.183 175.415 175.510 0.147 0.000 1.199 296 N CA 0.143 53.157 53.050 -0.060 0.000 0.879 296 N CB 0.376 38.800 38.487 -0.104 0.000 1.159 296 N HN 0.776 nan 8.380 nan 0.000 0.514 297 I N -0.286 120.374 120.570 0.150 0.000 2.385 297 I HA 0.057 4.228 4.170 0.002 0.000 0.244 297 I C 0.428 176.526 176.117 -0.033 0.000 1.089 297 I CA 0.489 61.805 61.300 0.028 0.000 1.410 297 I CB 0.152 38.098 38.000 -0.090 0.000 1.117 297 I HN 0.079 nan 8.210 nan 0.000 0.429 298 N N -0.512 118.121 118.700 -0.111 0.000 2.425 298 N HA 0.097 4.838 4.740 0.002 0.000 0.289 298 N C 0.443 175.637 175.510 -0.526 0.000 1.074 298 N CA 0.099 52.962 53.050 -0.311 0.000 0.905 298 N CB 1.858 40.092 38.487 -0.421 0.000 1.586 298 N HN 0.008 nan 8.380 nan 0.000 0.490 299 S N 2.418 117.531 115.700 -0.977 0.000 2.428 299 S HA 0.046 4.517 4.470 0.002 0.000 0.230 299 S C 0.505 174.878 174.600 -0.378 0.000 1.014 299 S CA 0.627 58.191 58.200 -1.060 0.000 0.957 299 S CB 0.084 62.700 63.200 -0.973 0.000 0.784 299 S HN 0.509 nan 8.310 nan 0.000 0.499 300 R N 2.496 122.844 120.500 -0.253 0.000 2.233 300 R HA 0.464 4.805 4.340 0.002 0.000 0.334 300 R C -0.402 175.876 176.300 -0.037 0.000 1.037 300 R CA -0.003 56.033 56.100 -0.107 0.000 0.920 300 R CB 1.219 31.476 30.300 -0.072 0.000 1.137 300 R HN 0.518 nan 8.270 nan 0.000 0.492 301 T N -1.588 112.961 114.554 -0.008 0.000 2.916 301 T HA 0.701 5.052 4.350 0.002 0.000 0.292 301 T C -0.158 174.580 174.700 0.064 0.000 1.064 301 T CA -0.857 61.274 62.100 0.052 0.000 1.011 301 T CB 1.834 70.721 68.868 0.031 0.000 1.152 301 T HN 0.229 nan 8.240 nan 0.000 0.510 302 V N -1.792 118.187 119.914 0.108 0.000 2.789 302 V HA 0.981 5.102 4.120 0.002 0.000 0.311 302 V C 0.568 176.750 176.094 0.147 0.000 1.073 302 V CA 0.151 62.518 62.300 0.111 0.000 0.921 302 V CB 0.612 32.502 31.823 0.112 0.000 1.009 302 V HN 2.060 nan 8.190 nan 0.000 0.426 303 G N 3.308 112.174 108.800 0.111 0.000 2.416 303 G HA2 -0.090 3.871 3.960 0.002 0.000 0.203 303 G HA3 -0.090 3.871 3.960 0.002 0.000 0.203 303 G C -0.678 174.238 174.900 0.027 0.000 1.227 303 G CA -0.223 44.936 45.100 0.097 0.000 1.041 303 G HN 1.035 nan 8.290 nan 0.000 0.546 304 K N 0.234 120.626 120.400 -0.014 0.000 2.299 304 K HA 0.614 4.936 4.320 0.002 0.000 0.268 304 K C -0.537 176.030 176.600 -0.055 0.000 1.075 304 K CA -0.293 55.977 56.287 -0.027 0.000 0.936 304 K CB 0.902 33.387 32.500 -0.026 0.000 1.228 304 K HN 0.662 nan 8.250 nan 0.000 0.454 305 c N 3.263 121.842 118.600 -0.034 0.000 2.707 305 c HA 0.548 5.120 4.570 0.002 0.000 0.313 305 c C -2.188 171.888 174.090 -0.024 0.000 1.209 305 c CA -1.868 54.440 56.329 -0.034 0.000 1.635 305 c CB 1.205 43.709 42.510 -0.010 0.000 2.206 305 c HN 0.630 nan 8.230 nan 0.000 0.485 306 P HA 0.288 nan 4.420 nan 0.000 0.269 306 P C -0.587 176.743 177.300 0.050 0.000 1.215 306 P CA -0.163 62.920 63.100 -0.027 0.000 0.780 306 P CB 0.415 32.094 31.700 -0.036 0.000 0.898 307 R N 1.132 121.689 120.500 0.096 0.000 2.491 307 R HA 0.147 4.488 4.340 0.002 0.000 0.283 307 R C -0.187 176.251 176.300 0.229 0.000 1.072 307 R CA -0.073 56.137 56.100 0.183 0.000 1.048 307 R CB -0.230 30.212 30.300 0.237 0.000 0.983 307 R HN 0.465 nan 8.270 nan 0.000 0.450 308 Y N 3.898 124.240 120.300 0.071 0.000 2.377 308 Y HA 0.312 4.864 4.550 0.003 0.000 0.330 308 Y C -0.157 175.757 175.900 0.023 0.000 1.108 308 Y CA -0.304 57.819 58.100 0.037 0.000 1.308 308 Y CB 0.535 38.995 38.460 -0.000 0.000 1.216 308 Y HN 0.348 nan 8.280 nan 0.000 0.518 309 V N 4.041 123.552 119.914 -0.671 0.000 3.074 309 V HA 0.466 4.588 4.120 0.002 0.000 0.314 309 V C 0.205 175.786 176.094 -0.856 0.000 1.117 309 V CA -0.828 61.118 62.300 -0.589 0.000 1.014 309 V CB 2.041 33.612 31.823 -0.420 0.000 1.057 309 V HN 0.813 nan 8.190 nan 0.000 0.438 310 K N -0.080 120.043 120.400 -0.462 0.000 2.400 310 K HA 0.192 4.513 4.320 0.002 0.000 0.194 310 K C 0.236 176.710 176.600 -0.209 0.000 1.033 310 K CA -0.003 56.105 56.287 -0.298 0.000 1.021 310 K CB 0.075 32.508 32.500 -0.112 0.000 0.808 310 K HN 0.736 nan 8.250 nan 0.000 0.505 311 Q N 1.734 121.404 119.800 -0.218 0.000 2.352 311 Q HA 0.142 4.483 4.340 0.002 0.000 0.260 311 Q C 0.457 176.379 176.000 -0.130 0.000 0.976 311 Q CA 0.031 55.744 55.803 -0.149 0.000 0.881 311 Q CB 1.571 30.219 28.738 -0.149 0.000 1.235 311 Q HN 0.069 nan 8.270 nan 0.000 0.419 312 K N 0.324 120.676 120.400 -0.080 0.000 2.155 312 K HA 0.022 4.343 4.320 0.002 0.000 0.203 312 K C 0.219 176.795 176.600 -0.041 0.000 1.052 312 K CA 0.665 56.921 56.287 -0.052 0.000 0.948 312 K CB 0.367 32.849 32.500 -0.030 0.000 0.728 312 K HN 0.461 nan 8.250 nan 0.000 0.448 313 S N 0.012 115.686 115.700 -0.045 0.000 2.566 313 S HA 0.475 4.947 4.470 0.002 0.000 0.273 313 S C -1.777 172.803 174.600 -0.033 0.000 1.157 313 S CA -0.854 57.330 58.200 -0.027 0.000 0.938 313 S CB 0.802 63.992 63.200 -0.018 0.000 1.087 313 S HN 0.076 nan 8.310 nan 0.000 0.474 314 L N 4.872 126.086 121.223 -0.014 0.000 2.457 314 L HA 0.518 4.859 4.340 0.002 0.000 0.266 314 L C -1.079 175.801 176.870 0.016 0.000 0.979 314 L CA -0.478 54.354 54.840 -0.012 0.000 0.857 314 L CB 1.626 43.665 42.059 -0.033 0.000 1.213 314 L HN 0.515 nan 8.230 nan 0.000 0.418 315 L N 4.180 125.407 121.223 0.007 0.000 2.265 315 L HA 0.393 4.734 4.340 0.002 0.000 0.288 315 L C -0.362 176.518 176.870 0.016 0.000 1.058 315 L CA -0.571 54.277 54.840 0.012 0.000 0.809 315 L CB 1.601 43.662 42.059 0.004 0.000 1.179 315 L HN 0.404 nan 8.230 nan 0.000 0.429 316 L N 4.320 125.556 121.223 0.023 0.000 2.260 316 L HA 0.499 4.841 4.340 0.002 0.000 0.289 316 L C 0.485 177.363 176.870 0.015 0.000 1.057 316 L CA -0.003 54.850 54.840 0.023 0.000 0.811 316 L CB 1.086 43.163 42.059 0.030 0.000 1.184 316 L HN 0.673 nan 8.230 nan 0.000 0.429 317 A N 3.190 126.017 122.820 0.011 0.000 2.520 317 A HA 0.392 4.713 4.320 0.002 0.000 0.245 317 A C 0.894 178.485 177.584 0.012 0.000 1.072 317 A CA 0.544 52.586 52.037 0.009 0.000 0.761 317 A CB -0.262 18.740 19.000 0.004 0.000 1.004 317 A HN 0.896 nan 8.150 nan 0.000 0.499 318 T N -0.124 114.439 114.554 0.015 0.000 3.252 318 T HA 0.557 4.908 4.350 0.002 0.000 0.286 318 T C 0.413 175.132 174.700 0.031 0.000 1.013 318 T CA 0.246 62.358 62.100 0.020 0.000 0.914 318 T CB -0.042 68.837 68.868 0.019 0.000 1.131 318 T HN 1.486 nan 8.240 nan 0.000 0.529 319 G N 1.649 110.467 108.800 0.030 0.000 2.660 319 G HA2 0.579 4.540 3.960 0.002 0.000 0.290 319 G HA3 0.579 4.540 3.960 0.002 0.000 0.290 319 G C -0.485 174.432 174.900 0.029 0.000 1.432 319 G CA -1.274 43.856 45.100 0.050 0.000 0.807 319 G HN 0.520 nan 8.290 nan 0.000 0.485 320 M N -0.188 119.436 119.600 0.040 0.000 2.167 320 M HA 0.578 5.059 4.480 0.002 0.000 0.300 320 M C 0.755 177.040 176.300 -0.024 0.000 1.171 320 M CA -0.388 54.910 55.300 -0.003 0.000 1.171 320 M CB 0.300 32.892 32.600 -0.013 0.000 1.396 320 M HN 0.480 nan 8.290 nan 0.000 0.466 321 R N 2.135 122.608 120.500 -0.045 0.000 2.537 321 R HA -0.024 4.317 4.340 0.002 0.000 0.281 321 R C -1.129 175.153 176.300 -0.029 0.000 0.988 321 R CA 0.567 56.643 56.100 -0.039 0.000 1.077 321 R CB -0.174 30.098 30.300 -0.047 0.000 0.932 321 R HN 0.850 nan 8.270 nan 0.000 0.409 322 N N 2.949 121.639 118.700 -0.017 0.000 2.414 322 N HA 0.275 5.017 4.740 0.002 0.000 0.256 322 N C -1.709 173.811 175.510 0.016 0.000 1.029 322 N CA -0.431 52.613 53.050 -0.010 0.000 0.948 322 N CB 1.138 39.605 38.487 -0.032 0.000 1.102 322 N HN 0.335 nan 8.380 nan 0.000 0.496 323 V N 5.978 125.927 119.914 0.058 0.000 2.398 323 V HA 0.486 4.607 4.120 0.002 0.000 0.282 323 V C -1.901 174.211 176.094 0.030 0.000 1.014 323 V CA -0.959 61.377 62.300 0.060 0.000 0.838 323 V CB 0.971 32.862 31.823 0.115 0.000 1.018 323 V HN 0.723 nan 8.190 nan 0.000 0.432 324 P HA 0.743 nan 4.420 nan 0.000 0.341 324 P C -0.795 176.497 177.300 -0.014 0.000 1.255 324 P CA -0.537 62.554 63.100 -0.016 0.000 0.790 324 P CB 1.962 33.650 31.700 -0.020 0.000 1.437 325 E N 0.000 120.189 120.200 -0.018 0.000 2.725 325 E HA 0.000 4.351 4.350 0.002 0.000 0.291 325 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 325 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 325 E HN 0.000 nan 8.360 nan 0.000 0.440