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_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 3.962 3.960 0.003 0.000 0.244 10 G C 0.000 174.899 174.900 -0.001 0.000 0.946 10 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 11 D N 2.137 122.537 120.400 -0.001 0.000 2.304 11 D HA 0.544 5.186 4.640 0.003 0.000 0.247 11 D C 0.132 176.431 176.300 -0.001 0.000 1.089 11 D CA 0.271 54.271 54.000 -0.001 0.000 0.910 11 D CB 1.636 42.436 40.800 -0.001 0.000 1.199 11 D HN 0.681 nan 8.370 nan 0.000 0.426 12 K N -0.030 120.369 120.400 -0.001 0.000 2.532 12 K HA 0.693 5.015 4.320 0.003 0.000 0.265 12 K C -1.369 175.230 176.600 -0.001 0.000 0.948 12 K CA -0.949 55.337 56.287 -0.001 0.000 0.842 12 K CB 2.001 34.500 32.500 -0.001 0.000 1.392 12 K HN 0.381 nan 8.250 nan 0.000 0.436 13 I N 1.660 122.230 120.570 -0.001 0.000 2.498 13 I HA 0.423 4.595 4.170 0.003 0.000 0.290 13 I C -1.442 174.675 176.117 -0.001 0.000 1.032 13 I CA -0.585 60.715 61.300 -0.001 0.000 1.073 13 I CB 1.364 39.364 38.000 -0.000 0.000 1.251 13 I HN 0.840 nan 8.210 nan 0.000 0.426 14 C N 7.033 126.332 119.300 -0.002 0.000 2.456 14 C HA 0.635 5.097 4.460 0.003 0.000 0.325 14 C C -0.288 174.702 174.990 -0.001 0.000 1.217 14 C CA -0.710 58.307 59.018 -0.002 0.000 1.687 14 C CB 1.160 28.896 27.740 -0.007 0.000 2.270 14 C HN 0.535 nan 8.230 nan 0.000 0.499 15 L N 2.644 123.870 121.223 0.005 0.000 2.322 15 L HA 0.847 5.189 4.340 0.003 0.000 0.279 15 L C 0.713 177.592 176.870 0.015 0.000 1.036 15 L CA 0.787 55.635 54.840 0.013 0.000 0.807 15 L CB 1.285 43.357 42.059 0.021 0.000 1.226 15 L HN 0.988 nan 8.230 nan 0.000 0.433 16 G N -0.012 108.797 108.800 0.016 0.000 2.663 16 G HA2 0.635 4.597 3.960 0.003 0.000 0.299 16 G HA3 0.635 4.597 3.960 0.003 0.000 0.299 16 G C -1.852 173.074 174.900 0.044 0.000 1.372 16 G CA -0.519 44.573 45.100 -0.012 0.000 0.781 16 G HN 0.735 nan 8.290 nan 0.000 0.491 17 H N -2.175 116.922 119.070 0.045 0.000 2.907 17 H HA 0.744 5.300 4.556 0.001 0.000 0.361 17 H C -0.025 175.392 175.328 0.147 0.000 1.194 17 H CA -0.847 55.249 56.048 0.079 0.000 1.152 17 H CB 0.775 30.594 29.762 0.094 0.000 1.867 17 H HN 0.890 nan 8.280 nan 0.000 0.561 18 H N 0.304 119.456 119.070 0.137 0.000 2.546 18 H HA 0.783 5.341 4.556 0.002 0.000 0.365 18 H C -0.865 174.535 175.328 0.119 0.000 1.220 18 H CA -0.744 55.346 56.048 0.070 0.000 1.386 18 H CB 0.961 30.756 29.762 0.055 0.000 1.510 18 H HN 0.869 nan 8.280 nan 0.000 0.591 19 A N 1.517 124.318 122.820 -0.032 0.000 2.609 19 A HA 0.565 4.887 4.320 0.003 0.000 0.291 19 A C -0.783 176.730 177.584 -0.118 0.000 1.096 19 A CA -0.249 51.725 52.037 -0.105 0.000 0.684 19 A CB 1.492 20.481 19.000 -0.019 0.000 1.282 19 A HN 0.950 nan 8.150 nan 0.000 0.412 20 V N -2.223 117.628 119.914 -0.105 0.000 3.074 20 V HA 0.858 4.980 4.120 0.003 0.000 0.314 20 V C 1.113 177.182 176.094 -0.042 0.000 1.117 20 V CA -0.015 62.243 62.300 -0.070 0.000 1.014 20 V CB 0.868 32.645 31.823 -0.077 0.000 1.057 20 V HN 2.010 nan 8.190 nan 0.000 0.438 21 A N 1.918 124.721 122.820 -0.029 0.000 1.841 21 A HA -0.057 4.265 4.320 0.003 0.000 0.216 21 A C 1.069 178.642 177.584 -0.019 0.000 1.199 21 A CA 2.089 54.114 52.037 -0.020 0.000 0.621 21 A CB -0.762 18.229 19.000 -0.015 0.000 0.835 21 A HN 1.259 nan 8.150 nan 0.000 0.445 22 N N -0.195 118.494 118.700 -0.020 0.000 2.407 22 N HA 0.462 5.204 4.740 0.003 0.000 0.277 22 N C -0.070 175.427 175.510 -0.023 0.000 0.995 22 N CA 0.285 53.324 53.050 -0.018 0.000 0.903 22 N CB 1.678 40.157 38.487 -0.013 0.000 1.218 22 N HN 0.245 nan 8.380 nan 0.000 0.487 23 G N 0.718 109.504 108.800 -0.023 0.000 2.606 23 G HA2 0.501 4.463 3.960 0.003 0.000 0.262 23 G HA3 0.501 4.463 3.960 0.003 0.000 0.262 23 G C -0.809 174.080 174.900 -0.018 0.000 1.394 23 G CA -0.345 44.740 45.100 -0.026 0.000 1.044 23 G HN 0.541 nan 8.290 nan 0.000 0.553 24 T N 1.264 115.808 114.554 -0.017 0.000 2.823 24 T HA 0.411 4.763 4.350 0.003 0.000 0.279 24 T C -0.390 174.303 174.700 -0.011 0.000 0.998 24 T CA -0.750 61.343 62.100 -0.012 0.000 0.994 24 T CB 1.663 70.525 68.868 -0.010 0.000 0.960 24 T HN 0.249 nan 8.240 nan 0.000 0.448 25 K N 2.794 123.187 120.400 -0.010 0.000 2.379 25 K HA 0.448 4.770 4.320 0.003 0.000 0.284 25 K C 0.201 176.795 176.600 -0.010 0.000 1.044 25 K CA -0.272 56.009 56.287 -0.010 0.000 0.974 25 K CB 0.816 33.310 32.500 -0.010 0.000 0.962 25 K HN 0.561 nan 8.250 nan 0.000 0.474 26 V N -0.556 119.352 119.914 -0.010 0.000 3.141 26 V HA 0.540 4.662 4.120 0.003 0.000 0.312 26 V C -0.705 175.382 176.094 -0.012 0.000 1.157 26 V CA -1.284 61.010 62.300 -0.010 0.000 1.041 26 V CB 2.222 34.041 31.823 -0.007 0.000 1.071 26 V HN 0.553 nan 8.190 nan 0.000 0.441 27 N N 1.431 120.122 118.700 -0.014 0.000 2.405 27 N HA 0.775 5.517 4.740 0.003 0.000 0.299 27 N C -0.120 175.382 175.510 -0.014 0.000 1.075 27 N CA -0.049 52.992 53.050 -0.016 0.000 0.884 27 N CB 2.012 40.486 38.487 -0.021 0.000 1.194 27 N HN 1.151 nan 8.380 nan 0.000 0.491 28 T N -2.659 111.887 114.554 -0.014 0.000 2.807 28 T HA 0.462 4.814 4.350 0.003 0.000 0.277 28 T C 1.370 176.062 174.700 -0.013 0.000 1.006 28 T CA -0.757 61.336 62.100 -0.012 0.000 1.006 28 T CB 0.419 69.281 68.868 -0.010 0.000 1.274 28 T HN 0.227 nan 8.240 nan 0.000 0.569 29 L N 0.642 121.858 121.223 -0.012 0.000 2.201 29 L HA 0.037 4.379 4.340 0.003 0.000 0.212 29 L C 2.641 179.504 176.870 -0.011 0.000 1.105 29 L CA 1.669 56.502 54.840 -0.012 0.000 0.775 29 L CB -0.640 41.413 42.059 -0.010 0.000 0.913 29 L HN 1.006 nan 8.230 nan 0.000 0.440 30 T N -5.399 109.149 114.554 -0.010 0.000 2.975 30 T HA 0.164 4.516 4.350 0.003 0.000 0.257 30 T C 0.426 175.121 174.700 -0.010 0.000 1.003 30 T CA -0.323 61.771 62.100 -0.009 0.000 0.932 30 T CB 0.547 69.410 68.868 -0.008 0.000 1.087 30 T HN 0.161 nan 8.240 nan 0.000 0.512 31 E N 0.628 120.821 120.200 -0.011 0.000 2.290 31 E HA 0.488 4.840 4.350 0.003 0.000 0.274 31 E C -1.380 175.213 176.600 -0.012 0.000 0.889 31 E CA -0.815 55.578 56.400 -0.010 0.000 0.760 31 E CB 2.199 31.893 29.700 -0.009 0.000 1.206 31 E HN 0.178 nan 8.360 nan 0.000 0.419 32 R N 2.277 122.769 120.500 -0.012 0.000 2.265 32 R HA 0.464 4.806 4.340 0.003 0.000 0.319 32 R C 0.270 176.563 176.300 -0.012 0.000 1.006 32 R CA 0.830 56.921 56.100 -0.014 0.000 0.880 32 R CB 0.909 31.200 30.300 -0.015 0.000 1.077 32 R HN 0.759 nan 8.270 nan 0.000 0.454 33 G N 4.484 113.277 108.800 -0.013 0.000 2.225 33 G HA2 -0.283 3.679 3.960 0.003 0.000 0.264 33 G HA3 -0.283 3.679 3.960 0.003 0.000 0.264 33 G C 0.031 174.925 174.900 -0.010 0.000 1.060 33 G CA 0.284 45.377 45.100 -0.011 0.000 0.833 33 G HN 0.650 nan 8.290 nan 0.000 0.498 34 I N -0.226 120.338 120.570 -0.010 0.000 2.638 34 I HA 0.424 4.596 4.170 0.003 0.000 0.286 34 I C 0.603 176.714 176.117 -0.010 0.000 1.088 34 I CA -0.466 60.829 61.300 -0.009 0.000 1.397 34 I CB 0.716 38.711 38.000 -0.010 0.000 1.414 34 I HN 0.266 nan 8.210 nan 0.000 0.566 35 E N 6.354 126.548 120.200 -0.010 0.000 2.174 35 E HA 0.446 4.798 4.350 0.003 0.000 0.282 35 E C -1.125 175.467 176.600 -0.014 0.000 0.992 35 E CA -0.713 55.680 56.400 -0.011 0.000 0.803 35 E CB 1.333 31.027 29.700 -0.011 0.000 1.090 35 E HN 0.476 nan 8.360 nan 0.000 0.396 36 V N 1.077 120.981 119.914 -0.016 0.000 3.046 36 V HA 0.335 4.457 4.120 0.003 0.000 0.316 36 V C 0.999 177.075 176.094 -0.030 0.000 1.104 36 V CA -0.831 61.457 62.300 -0.020 0.000 1.006 36 V CB 1.402 33.218 31.823 -0.012 0.000 1.058 36 V HN 0.557 nan 8.190 nan 0.000 0.440 37 V N 0.687 120.575 119.914 -0.044 0.000 2.343 37 V HA -0.031 4.091 4.120 0.003 0.000 0.247 37 V C 0.924 176.991 176.094 -0.046 0.000 1.051 37 V CA 2.551 64.800 62.300 -0.084 0.000 1.036 37 V CB -0.950 30.769 31.823 -0.173 0.000 0.654 37 V HN 1.054 nan 8.190 nan 0.000 0.451 38 N N -1.408 117.284 118.700 -0.015 0.000 2.405 38 N HA 0.645 5.387 4.740 0.003 0.000 0.274 38 N C -1.183 174.329 175.510 0.003 0.000 1.170 38 N CA 0.318 53.367 53.050 -0.002 0.000 0.848 38 N CB 2.111 40.605 38.487 0.012 0.000 1.629 38 N HN 0.257 nan 8.380 nan 0.000 0.481 39 A N 0.504 123.326 122.820 0.002 0.000 2.527 39 A HA 0.807 5.129 4.320 0.003 0.000 0.293 39 A C -1.054 176.533 177.584 0.005 0.000 1.117 39 A CA -0.536 51.503 52.037 0.004 0.000 0.723 39 A CB 1.637 20.637 19.000 0.001 0.000 1.313 39 A HN 0.465 nan 8.150 nan 0.000 0.411 40 T N -0.095 114.464 114.554 0.008 0.000 2.893 40 T HA 0.515 4.867 4.350 0.003 0.000 0.293 40 T C -0.981 173.726 174.700 0.012 0.000 1.027 40 T CA -0.245 61.860 62.100 0.008 0.000 0.988 40 T CB 1.349 70.221 68.868 0.007 0.000 1.043 40 T HN 0.766 nan 8.240 nan 0.000 0.461 41 E N 1.367 121.573 120.200 0.011 0.000 2.360 41 E HA 0.284 4.636 4.350 0.003 0.000 0.269 41 E C 0.687 177.303 176.600 0.027 0.000 1.022 41 E CA 0.460 56.870 56.400 0.016 0.000 0.887 41 E CB 1.101 30.807 29.700 0.010 0.000 0.990 41 E HN 0.588 nan 8.360 nan 0.000 0.426 42 T N 2.737 117.322 114.554 0.053 0.000 3.001 42 T HA 0.216 4.568 4.350 0.003 0.000 0.251 42 T C -0.521 174.265 174.700 0.142 0.000 1.040 42 T CA -0.029 62.129 62.100 0.097 0.000 0.985 42 T CB 0.302 69.269 68.868 0.165 0.000 1.011 42 T HN 0.214 nan 8.240 nan 0.000 0.509 43 V N 2.667 122.639 119.914 0.097 0.000 2.409 43 V HA 0.508 4.630 4.120 0.003 0.000 0.291 43 V C -0.344 175.771 176.094 0.035 0.000 1.020 43 V CA -1.137 61.215 62.300 0.086 0.000 0.848 43 V CB 1.504 33.346 31.823 0.033 0.000 0.990 43 V HN 0.223 nan 8.190 nan 0.000 0.430 44 E N 3.266 123.483 120.200 0.028 0.000 2.316 44 E HA 0.344 4.696 4.350 0.003 0.000 0.275 44 E C 0.868 177.471 176.600 0.005 0.000 1.029 44 E CA 0.351 56.756 56.400 0.009 0.000 0.871 44 E CB 1.336 31.035 29.700 -0.001 0.000 1.022 44 E HN 0.837 nan 8.360 nan 0.000 0.418 45 T N -0.598 113.959 114.554 0.006 0.000 2.986 45 T HA 0.150 4.502 4.350 0.003 0.000 0.264 45 T C 0.294 175.004 174.700 0.017 0.000 0.964 45 T CA -0.300 61.805 62.100 0.009 0.000 0.895 45 T CB 0.060 68.931 68.868 0.006 0.000 1.163 45 T HN 0.314 nan 8.240 nan 0.000 0.517 46 T N 4.152 118.716 114.554 0.015 0.000 2.737 46 T HA 0.439 4.791 4.350 0.003 0.000 0.296 46 T C -0.358 174.362 174.700 0.034 0.000 0.922 46 T CA -0.336 61.777 62.100 0.022 0.000 1.079 46 T CB 0.552 69.428 68.868 0.015 0.000 0.892 46 T HN 0.363 nan 8.240 nan 0.000 0.514 47 N N 2.941 121.672 118.700 0.053 0.000 2.405 47 N HA 0.424 5.166 4.740 0.003 0.000 0.299 47 N C -0.896 174.658 175.510 0.073 0.000 1.075 47 N CA -0.750 52.355 53.050 0.091 0.000 0.884 47 N CB 0.718 39.288 38.487 0.138 0.000 1.194 47 N HN 0.465 nan 8.380 nan 0.000 0.491 48 I N 2.707 123.323 120.570 0.077 0.000 2.315 48 I HA 0.202 4.374 4.170 0.003 0.000 0.291 48 I C 0.685 176.828 176.117 0.043 0.000 1.006 48 I CA -0.507 60.824 61.300 0.051 0.000 1.265 48 I CB 1.257 39.282 38.000 0.042 0.000 1.387 48 I HN 0.403 nan 8.210 nan 0.000 0.475 49 K N 6.476 126.892 120.400 0.027 0.000 3.225 49 K HA 0.192 4.514 4.320 0.003 0.000 0.282 49 K C -0.444 176.153 176.600 -0.005 0.000 1.060 49 K CA 0.139 56.429 56.287 0.006 0.000 1.186 49 K CB -0.231 32.275 32.500 0.009 0.000 1.214 49 K HN 0.487 nan 8.250 nan 0.000 0.428 50 K N 0.573 120.976 120.400 0.005 0.000 2.536 50 K HA 0.390 4.712 4.320 0.003 0.000 0.269 50 K C -0.919 175.708 176.600 0.046 0.000 0.965 50 K CA -0.803 55.492 56.287 0.014 0.000 0.860 50 K CB 1.903 34.417 32.500 0.024 0.000 1.423 50 K HN -0.075 nan 8.250 nan 0.000 0.438 51 I N 2.089 122.682 120.570 0.039 0.000 2.291 51 I HA 0.108 4.280 4.170 0.003 0.000 0.292 51 I C -0.114 176.076 176.117 0.122 0.000 1.064 51 I CA -0.553 60.799 61.300 0.086 0.000 1.269 51 I CB 0.171 38.132 38.000 -0.064 0.000 1.418 51 I HN 0.566 nan 8.210 nan 0.000 0.485 52 c N 5.505 124.268 118.600 0.271 0.000 2.540 52 c HA 0.211 4.783 4.570 0.003 0.000 0.377 52 c C 1.688 175.911 174.090 0.221 0.000 1.274 52 c CA -0.271 56.182 56.329 0.206 0.000 1.718 52 c CB -0.741 41.869 42.510 0.168 0.000 2.391 52 c HN 0.851 nan 8.230 nan 0.000 0.565 53 T N 0.002 114.617 114.554 0.101 0.000 3.182 53 T HA 0.117 4.469 4.350 0.003 0.000 0.277 53 T C 0.145 174.878 174.700 0.055 0.000 1.013 53 T CA -0.143 61.991 62.100 0.057 0.000 0.900 53 T CB -0.063 68.802 68.868 -0.004 0.000 1.098 53 T HN 0.751 nan 8.240 nan 0.000 0.543 54 Q N 0.829 120.668 119.800 0.066 0.000 2.332 54 Q HA 0.426 4.768 4.340 0.003 0.000 0.263 54 Q C 1.277 177.309 176.000 0.053 0.000 0.979 54 Q CA 1.076 56.909 55.803 0.049 0.000 0.885 54 Q CB 0.235 28.998 28.738 0.042 0.000 1.218 54 Q HN 0.674 nan 8.270 nan 0.000 0.405 55 G N 3.237 112.061 108.800 0.040 0.000 2.184 55 G HA2 -0.282 3.680 3.960 0.003 0.000 0.264 55 G HA3 -0.282 3.680 3.960 0.003 0.000 0.264 55 G C -0.220 174.705 174.900 0.041 0.000 0.975 55 G CA 0.552 45.675 45.100 0.038 0.000 0.642 55 G HN 0.537 nan 8.290 nan 0.000 0.536 56 K N -0.637 119.789 120.400 0.042 0.000 2.340 56 K HA 0.657 4.979 4.320 0.003 0.000 0.244 56 K C -0.026 176.587 176.600 0.023 0.000 0.973 56 K CA -1.020 55.289 56.287 0.036 0.000 0.828 56 K CB 1.404 33.929 32.500 0.042 0.000 1.226 56 K HN 0.127 nan 8.250 nan 0.000 0.437 57 R N 2.261 122.774 120.500 0.022 0.000 2.369 57 R HA 0.247 4.589 4.340 0.003 0.000 0.310 57 R C -2.390 173.921 176.300 0.018 0.000 1.141 57 R CA -1.717 54.398 56.100 0.026 0.000 1.116 57 R CB 0.511 30.833 30.300 0.038 0.000 1.135 57 R HN 0.313 nan 8.270 nan 0.000 0.529 58 P HA 0.085 nan 4.420 nan 0.000 0.281 58 P C -0.575 176.720 177.300 -0.008 0.000 1.249 58 P CA -0.415 62.665 63.100 -0.034 0.000 0.810 58 P CB 1.713 33.377 31.700 -0.060 0.000 1.008 59 T N 1.059 115.588 114.554 -0.043 0.000 2.892 59 T HA 0.183 4.535 4.350 0.003 0.000 0.311 59 T C -1.003 173.595 174.700 -0.170 0.000 1.033 59 T CA -0.480 61.584 62.100 -0.060 0.000 0.991 59 T CB -0.308 68.518 68.868 -0.070 0.000 0.981 59 T HN 0.231 nan 8.240 nan 0.000 0.457 60 D N 4.789 125.122 120.400 -0.112 0.000 2.336 60 D HA 0.176 4.818 4.640 0.003 0.000 0.249 60 D C 1.251 177.387 176.300 -0.273 0.000 1.213 60 D CA -0.353 53.553 54.000 -0.157 0.000 0.870 60 D CB 0.782 41.539 40.800 -0.071 0.000 1.076 60 D HN 0.552 nan 8.370 nan 0.000 0.483 61 L N 3.427 124.358 121.223 -0.487 0.000 2.313 61 L HA 0.095 4.437 4.340 0.003 0.000 0.214 61 L C 2.009 178.597 176.870 -0.469 0.000 1.119 61 L CA 0.566 54.891 54.840 -0.858 0.000 0.809 61 L CB -0.600 41.000 42.059 -0.765 0.000 0.933 61 L HN 0.707 nan 8.230 nan 0.000 0.449 62 G N 0.388 109.050 108.800 -0.230 0.000 2.665 62 G HA2 -0.448 3.514 3.960 0.003 0.000 0.326 62 G HA3 -0.448 3.514 3.960 0.003 0.000 0.326 62 G C 0.762 175.603 174.900 -0.098 0.000 1.231 62 G CA 0.750 45.788 45.100 -0.104 0.000 0.992 62 G HN 0.394 nan 8.290 nan 0.000 0.549 63 Q N -0.408 119.368 119.800 -0.040 0.000 2.435 63 Q HA 0.154 4.496 4.340 0.003 0.000 0.207 63 Q C 1.456 177.429 176.000 -0.045 0.000 0.956 63 Q CA 0.631 56.416 55.803 -0.030 0.000 0.917 63 Q CB 0.256 28.996 28.738 0.004 0.000 0.997 63 Q HN 0.549 nan 8.270 nan 0.000 0.497 64 c N 1.316 119.865 118.600 -0.085 0.000 2.369 64 c HA 0.636 5.208 4.570 0.003 0.000 0.358 64 c C 0.987 174.956 174.090 -0.202 0.000 1.274 64 c CA -0.740 55.521 56.329 -0.112 0.000 1.935 64 c CB -0.169 42.287 42.510 -0.090 0.000 2.431 64 c HN 0.449 nan 8.230 nan 0.000 0.545 65 G N 4.720 113.435 108.800 -0.142 0.000 2.467 65 G HA2 0.383 4.345 3.960 0.003 0.000 0.257 65 G HA3 0.383 4.345 3.960 0.003 0.000 0.257 65 G C 0.509 175.281 174.900 -0.213 0.000 1.227 65 G CA -0.484 44.517 45.100 -0.164 0.000 0.835 65 G HN 0.968 nan 8.290 nan 0.000 0.556 66 L N 1.804 122.886 121.223 -0.236 0.000 2.042 66 L HA -0.060 4.282 4.340 0.003 0.000 0.210 66 L C 2.558 179.280 176.870 -0.245 0.000 1.076 66 L CA 1.601 56.297 54.840 -0.240 0.000 0.749 66 L CB -0.351 41.576 42.059 -0.220 0.000 0.893 66 L HN 0.584 nan 8.230 nan 0.000 0.432 67 L N -1.307 119.716 121.223 -0.334 0.000 2.313 67 L HA -0.000 4.342 4.340 0.003 0.000 0.214 67 L C 2.457 179.114 176.870 -0.355 0.000 1.119 67 L CA 0.719 55.237 54.840 -0.537 0.000 0.809 67 L CB -1.271 40.212 42.059 -0.960 0.000 0.933 67 L HN 0.423 nan 8.230 nan 0.000 0.449 68 G N 0.463 109.150 108.800 -0.189 0.000 2.432 68 G HA2 -0.290 3.672 3.960 0.003 0.000 0.219 68 G HA3 -0.290 3.672 3.960 0.003 0.000 0.219 68 G C 1.701 176.572 174.900 -0.048 0.000 1.135 68 G CA 1.317 46.372 45.100 -0.074 0.000 0.767 68 G HN 0.456 nan 8.290 nan 0.000 0.550 69 T N -0.481 114.047 114.554 -0.044 0.000 2.977 69 T HA 0.034 4.386 4.350 0.003 0.000 0.271 69 T C 2.273 176.992 174.700 0.031 0.000 1.105 69 T CA 1.034 63.171 62.100 0.061 0.000 1.116 69 T CB -0.174 68.806 68.868 0.186 0.000 0.878 69 T HN 0.244 nan 8.240 nan 0.000 0.509 70 L N 0.235 121.420 121.223 -0.064 0.000 2.202 70 L HA 0.309 4.651 4.340 0.003 0.000 0.205 70 L C 2.599 179.395 176.870 -0.125 0.000 1.083 70 L CA 0.824 55.606 54.840 -0.096 0.000 0.790 70 L CB -0.300 41.663 42.059 -0.159 0.000 0.942 70 L HN 0.369 nan 8.230 nan 0.000 0.452 71 I N -3.672 116.790 120.570 -0.180 0.000 3.526 71 I HA 0.410 4.582 4.170 0.003 0.000 0.294 71 I C 1.043 177.105 176.117 -0.092 0.000 1.229 71 I CA 0.469 61.580 61.300 -0.314 0.000 1.408 71 I CB 0.008 37.485 38.000 -0.871 0.000 1.127 71 I HN 0.158 nan 8.210 nan 0.000 0.439 72 G N 3.621 112.427 108.800 0.009 0.000 2.545 72 G HA2 -0.133 3.829 3.960 0.003 0.000 0.279 72 G HA3 -0.133 3.829 3.960 0.003 0.000 0.279 72 G C -2.526 172.438 174.900 0.106 0.000 1.131 72 G CA -0.310 44.830 45.100 0.067 0.000 1.100 72 G HN 0.344 nan 8.290 nan 0.000 0.525 73 P HA 0.233 nan 4.420 nan 0.000 0.274 73 P C -1.444 175.849 177.300 -0.011 0.000 1.246 73 P CA -1.486 61.611 63.100 -0.005 0.000 0.795 73 P CB 0.980 32.718 31.700 0.063 0.000 1.006 74 P HA -0.209 nan 4.420 nan 0.000 0.217 74 P C 1.482 178.787 177.300 0.008 0.000 1.148 74 P CA 1.822 64.912 63.100 -0.018 0.000 0.828 74 P CB -0.240 31.445 31.700 -0.025 0.000 0.783 75 Q N -0.792 119.020 119.800 0.020 0.000 2.436 75 Q HA -0.065 4.277 4.340 0.003 0.000 0.209 75 Q C 1.168 177.227 176.000 0.097 0.000 0.965 75 Q CA 1.184 57.013 55.803 0.043 0.000 0.910 75 Q CB -1.185 27.571 28.738 0.031 0.000 0.980 75 Q HN 0.238 nan 8.270 nan 0.000 0.491 76 c N 1.379 120.036 118.600 0.096 0.000 2.884 76 c HA 0.190 4.762 4.570 0.003 0.000 0.287 76 c C 1.219 175.380 174.090 0.120 0.000 1.310 76 c CA -0.454 55.978 56.329 0.171 0.000 1.725 76 c CB -0.308 42.271 42.510 0.114 0.000 2.060 76 c HN 0.367 nan 8.230 nan 0.000 0.618 77 D N 1.506 121.929 120.400 0.040 0.000 2.158 77 D HA -0.179 4.463 4.640 0.003 0.000 0.197 77 D C 1.981 178.234 176.300 -0.078 0.000 0.995 77 D CA 1.520 55.513 54.000 -0.011 0.000 0.846 77 D CB -0.100 40.684 40.800 -0.026 0.000 0.941 77 D HN 0.598 nan 8.370 nan 0.000 0.456 78 Q N -1.491 118.179 119.800 -0.216 0.000 2.444 78 Q HA 0.080 4.422 4.340 0.003 0.000 0.206 78 Q C 0.427 176.011 176.000 -0.693 0.000 0.948 78 Q CA 0.221 55.730 55.803 -0.490 0.000 0.946 78 Q CB 0.271 28.586 28.738 -0.704 0.000 1.027 78 Q HN 0.348 nan 8.270 nan 0.000 0.513 79 F N -1.384 118.560 119.950 -0.009 0.000 2.772 79 F HA 0.204 4.733 4.527 0.003 0.000 0.316 79 F C 1.093 176.987 175.800 0.156 0.000 1.114 79 F CA -0.253 57.752 58.000 0.007 0.000 1.191 79 F CB 0.437 39.322 39.000 -0.192 0.000 1.065 79 F HN -0.064 nan 8.300 nan 0.000 0.534 80 L N 0.021 121.370 121.223 0.210 0.000 2.127 80 L HA -0.100 4.242 4.340 0.003 0.000 0.211 80 L C 0.277 177.260 176.870 0.188 0.000 1.089 80 L CA 1.655 56.596 54.840 0.167 0.000 0.757 80 L CB -0.273 41.836 42.059 0.084 0.000 0.899 80 L HN 0.143 nan 8.230 nan 0.000 0.434 81 E N -0.618 119.703 120.200 0.201 0.000 2.246 81 E HA 0.505 4.857 4.350 0.003 0.000 0.266 81 E C -1.314 175.446 176.600 0.266 0.000 0.880 81 E CA -0.492 56.000 56.400 0.154 0.000 0.762 81 E CB 2.078 31.820 29.700 0.070 0.000 1.180 81 E HN 0.043 nan 8.360 nan 0.000 0.416 82 F N -0.562 119.433 119.950 0.075 0.000 2.668 82 F HA 0.694 5.223 4.527 0.003 0.000 0.309 82 F C -1.107 174.733 175.800 0.066 0.000 1.117 82 F CA -0.949 57.101 58.000 0.083 0.000 0.951 82 F CB 1.783 40.877 39.000 0.157 0.000 1.323 82 F HN 0.228 nan 8.300 nan 0.000 0.451 83 S N 1.683 117.479 115.700 0.160 0.000 2.594 83 S HA 0.821 5.293 4.470 0.003 0.000 0.296 83 S C -1.186 173.512 174.600 0.162 0.000 1.124 83 S CA 0.230 58.462 58.200 0.052 0.000 1.011 83 S CB 1.024 64.240 63.200 0.027 0.000 1.016 83 S HN 1.604 nan 8.310 nan 0.000 0.485 84 S N 2.810 118.592 115.700 0.137 0.000 2.567 84 S HA 0.446 4.918 4.470 0.003 0.000 0.270 84 S C -0.858 173.783 174.600 0.068 0.000 1.152 84 S CA -0.575 57.701 58.200 0.126 0.000 0.835 84 S CB 1.260 64.571 63.200 0.186 0.000 1.115 84 S HN 0.648 nan 8.310 nan 0.000 0.459 85 D N 0.287 120.710 120.400 0.039 0.000 2.398 85 D HA 0.320 4.962 4.640 0.003 0.000 0.210 85 D C 0.112 176.407 176.300 -0.008 0.000 1.094 85 D CA 0.007 54.018 54.000 0.019 0.000 0.839 85 D CB 0.164 40.978 40.800 0.023 0.000 0.963 85 D HN 0.353 nan 8.370 nan 0.000 0.506 86 L N 1.097 122.301 121.223 -0.032 0.000 2.529 86 L HA 0.421 4.763 4.340 0.003 0.000 0.260 86 L C -1.600 175.195 176.870 -0.125 0.000 0.997 86 L CA -0.653 54.115 54.840 -0.121 0.000 0.885 86 L CB 1.311 43.247 42.059 -0.206 0.000 1.185 86 L HN -0.084 nan 8.230 nan 0.000 0.442 87 I N 5.480 125.981 120.570 -0.114 0.000 2.312 87 I HA 0.324 4.496 4.170 0.003 0.000 0.291 87 I C -0.445 175.556 176.117 -0.194 0.000 1.031 87 I CA -0.258 60.961 61.300 -0.135 0.000 1.293 87 I CB 1.019 38.972 38.000 -0.079 0.000 1.403 87 I HN 0.424 nan 8.210 nan 0.000 0.484 88 I N 6.774 127.210 120.570 -0.224 0.000 2.312 88 I HA 0.230 4.402 4.170 0.003 0.000 0.290 88 I C 0.214 176.195 176.117 -0.227 0.000 1.008 88 I CA -0.109 61.061 61.300 -0.217 0.000 1.226 88 I CB 0.777 38.656 38.000 -0.202 0.000 1.371 88 I HN 0.519 nan 8.210 nan 0.000 0.468 89 E N 6.172 126.257 120.200 -0.192 0.000 2.231 89 E HA 0.536 4.888 4.350 0.003 0.000 0.277 89 E C -0.524 175.987 176.600 -0.149 0.000 0.999 89 E CA -0.949 55.339 56.400 -0.187 0.000 0.827 89 E CB 1.278 30.881 29.700 -0.161 0.000 1.101 89 E HN 0.304 nan 8.360 nan 0.000 0.393 90 R N 1.687 122.100 120.500 -0.145 0.000 2.778 90 R HA 0.276 4.618 4.340 0.003 0.000 0.277 90 R C 0.825 177.072 176.300 -0.089 0.000 0.977 90 R CA -0.666 55.369 56.100 -0.109 0.000 0.950 90 R CB 0.972 31.209 30.300 -0.105 0.000 1.165 90 R HN 0.576 nan 8.270 nan 0.000 0.474 91 R N 1.573 122.032 120.500 -0.068 0.000 2.105 91 R HA -0.142 4.200 4.340 0.003 0.000 0.239 91 R C 1.268 177.539 176.300 -0.049 0.000 1.135 91 R CA 1.982 58.050 56.100 -0.054 0.000 0.967 91 R CB 0.218 30.493 30.300 -0.042 0.000 0.861 91 R HN 0.613 nan 8.270 nan 0.000 0.442 92 E N 0.128 120.298 120.200 -0.050 0.000 2.511 92 E HA -0.015 4.337 4.350 0.003 0.000 0.196 92 E C 0.364 176.936 176.600 -0.048 0.000 1.066 92 E CA 0.553 56.929 56.400 -0.041 0.000 0.871 92 E CB -0.129 29.550 29.700 -0.034 0.000 0.863 92 E HN 0.348 nan 8.360 nan 0.000 0.520 93 G N 0.546 109.304 108.800 -0.069 0.000 2.380 93 G HA2 0.248 4.210 3.960 0.003 0.000 0.242 93 G HA3 0.248 4.210 3.960 0.003 0.000 0.242 93 G C -0.712 174.151 174.900 -0.061 0.000 1.298 93 G CA 0.091 45.140 45.100 -0.085 0.000 0.878 93 G HN 0.078 nan 8.290 nan 0.000 0.542 94 T N 1.329 115.854 114.554 -0.048 0.000 2.893 94 T HA 0.308 4.660 4.350 0.003 0.000 0.293 94 T C 0.162 174.858 174.700 -0.007 0.000 1.027 94 T CA -0.606 61.484 62.100 -0.017 0.000 0.988 94 T CB 1.979 70.849 68.868 0.004 0.000 1.043 94 T HN 0.488 nan 8.240 nan 0.000 0.461 95 D N 1.221 121.633 120.400 0.020 0.000 2.327 95 D HA 0.135 4.777 4.640 0.003 0.000 0.205 95 D C 0.778 177.166 176.300 0.146 0.000 0.989 95 D CA 0.635 54.662 54.000 0.045 0.000 0.873 95 D CB 0.489 41.320 40.800 0.050 0.000 0.955 95 D HN 0.558 nan 8.370 nan 0.000 0.515 96 I N -2.159 118.514 120.570 0.172 0.000 3.002 96 I HA 0.356 4.528 4.170 0.003 0.000 0.310 96 I C 0.860 177.090 176.117 0.189 0.000 1.087 96 I CA -0.997 60.477 61.300 0.290 0.000 1.017 96 I CB 1.852 40.031 38.000 0.297 0.000 1.226 96 I HN -0.169 nan 8.210 nan 0.000 0.443 97 c N 0.113 118.816 118.600 0.171 0.000 2.370 97 c HA 0.366 4.938 4.570 0.003 0.000 0.348 97 c C 0.960 175.122 174.090 0.120 0.000 1.477 97 c CA -0.097 56.257 56.329 0.043 0.000 2.302 97 c CB -0.914 41.524 42.510 -0.119 0.000 2.220 97 c HN 0.737 nan 8.230 nan 0.000 0.625 98 Y N 4.071 124.408 120.300 0.062 0.000 2.411 98 Y HA 0.407 4.959 4.550 0.003 0.000 0.333 98 Y C -2.289 173.699 175.900 0.146 0.000 1.186 98 Y CA -1.490 56.687 58.100 0.127 0.000 1.381 98 Y CB 0.155 38.724 38.460 0.181 0.000 1.273 98 Y HN 0.201 nan 8.280 nan 0.000 0.546 99 P HA 0.306 nan 4.420 nan 0.000 0.266 99 P C -0.621 176.741 177.300 0.103 0.000 1.195 99 P CA 0.544 63.621 63.100 -0.039 0.000 0.768 99 P CB 0.635 32.234 31.700 -0.167 0.000 0.838 100 G N 1.315 110.160 108.800 0.076 0.000 2.339 100 G HA2 0.421 4.383 3.960 0.003 0.000 0.302 100 G HA3 0.421 4.383 3.960 0.003 0.000 0.302 100 G C -1.787 173.132 174.900 0.033 0.000 1.425 100 G CA -0.993 44.127 45.100 0.034 0.000 0.899 100 G HN 0.666 nan 8.290 nan 0.000 0.619 101 R N -1.077 119.402 120.500 -0.034 0.000 2.854 101 R HA 0.806 5.148 4.340 0.003 0.000 0.271 101 R C -1.350 174.916 176.300 -0.056 0.000 0.994 101 R CA -1.006 55.105 56.100 0.019 0.000 0.945 101 R CB 1.762 32.075 30.300 0.023 0.000 1.194 101 R HN 0.253 nan 8.270 nan 0.000 0.476 102 F N 1.495 121.447 119.950 0.003 0.000 2.411 102 F HA 0.203 4.732 4.527 0.003 0.000 0.350 102 F C 0.794 176.611 175.800 0.027 0.000 1.114 102 F CA -0.011 57.990 58.000 0.002 0.000 1.135 102 F CB 1.836 40.836 39.000 0.000 0.000 1.120 102 F HN 0.583 nan 8.300 nan 0.000 0.495 103 T N 1.224 115.867 114.554 0.148 0.000 2.901 103 T HA 0.145 4.497 4.350 0.003 0.000 0.301 103 T C 0.334 175.254 174.700 0.367 0.000 1.012 103 T CA -0.661 61.558 62.100 0.198 0.000 1.135 103 T CB 0.493 69.476 68.868 0.192 0.000 0.936 103 T HN 0.660 nan 8.240 nan 0.000 0.539 104 N N 1.064 119.939 118.700 0.293 0.000 2.754 104 N HA -0.194 4.547 4.740 0.003 0.000 0.248 104 N C 1.058 176.804 175.510 0.393 0.000 1.093 104 N CA 1.165 54.426 53.050 0.352 0.000 0.699 104 N CB -1.331 37.387 38.487 0.385 0.000 1.016 104 N HN 1.035 nan 8.380 nan 0.000 0.552 105 E N -0.201 120.153 120.200 0.256 0.000 2.118 105 E HA -0.237 4.115 4.350 0.003 0.000 0.195 105 E C 1.391 177.989 176.600 -0.002 0.000 0.992 105 E CA 1.434 57.897 56.400 0.104 0.000 0.804 105 E CB -0.112 29.643 29.700 0.093 0.000 0.741 105 E HN 0.364 nan 8.360 nan 0.000 0.458 106 E N 0.887 121.114 120.200 0.045 0.000 2.158 106 E HA -0.027 4.325 4.350 0.003 0.000 0.191 106 E C 1.979 178.587 176.600 0.014 0.000 0.982 106 E CA 1.089 57.493 56.400 0.007 0.000 0.823 106 E CB -0.050 29.663 29.700 0.022 0.000 0.766 106 E HN 0.212 nan 8.360 nan 0.000 0.468 107 S N 0.189 115.947 115.700 0.097 0.000 2.368 107 S HA -0.125 4.347 4.470 0.003 0.000 0.225 107 S C 1.665 176.279 174.600 0.024 0.000 1.030 107 S CA 0.915 59.197 58.200 0.135 0.000 0.999 107 S CB -0.303 63.082 63.200 0.309 0.000 0.844 107 S HN 0.238 nan 8.310 nan 0.000 0.459 108 L N 2.022 123.189 121.223 -0.094 0.000 2.093 108 L HA 0.028 4.370 4.340 0.003 0.000 0.208 108 L C 2.218 178.861 176.870 -0.379 0.000 1.085 108 L CA 1.598 56.129 54.840 -0.515 0.000 0.755 108 L CB -0.508 41.014 42.059 -0.894 0.000 0.904 108 L HN 0.135 nan 8.230 nan 0.000 0.435 109 R N -1.012 119.329 120.500 -0.266 0.000 2.073 109 R HA -0.182 4.160 4.340 0.003 0.000 0.234 109 R C 2.225 178.418 176.300 -0.179 0.000 1.134 109 R CA 1.806 57.773 56.100 -0.222 0.000 0.952 109 R CB -0.383 29.814 30.300 -0.171 0.000 0.850 109 R HN 0.509 nan 8.270 nan 0.000 0.433 110 Q N 0.330 120.050 119.800 -0.132 0.000 2.135 110 Q HA -0.156 4.186 4.340 0.003 0.000 0.204 110 Q C 2.113 178.022 176.000 -0.151 0.000 0.981 110 Q CA 1.466 57.205 55.803 -0.106 0.000 0.856 110 Q CB -0.130 28.576 28.738 -0.053 0.000 0.902 110 Q HN 0.386 nan 8.270 nan 0.000 0.425 111 I N 0.091 120.543 120.570 -0.197 0.000 2.202 111 I HA -0.281 3.891 4.170 0.003 0.000 0.242 111 I C 2.036 177.886 176.117 -0.446 0.000 1.091 111 I CA 1.046 62.166 61.300 -0.301 0.000 1.368 111 I CB -0.174 37.650 38.000 -0.294 0.000 1.058 111 I HN 0.211 nan 8.210 nan 0.000 0.410 112 L N 0.089 121.092 121.223 -0.367 0.000 2.141 112 L HA -0.153 4.189 4.340 0.003 0.000 0.209 112 L C 2.705 179.453 176.870 -0.203 0.000 1.094 112 L CA 1.124 55.782 54.840 -0.304 0.000 0.763 112 L CB -0.492 41.451 42.059 -0.194 0.000 0.908 112 L HN 0.169 nan 8.230 nan 0.000 0.437 113 R N 0.476 120.872 120.500 -0.173 0.000 2.120 113 R HA -0.158 4.184 4.340 0.003 0.000 0.234 113 R C 1.786 178.020 176.300 -0.111 0.000 1.123 113 R CA 1.408 57.438 56.100 -0.117 0.000 0.975 113 R CB -0.159 30.078 30.300 -0.105 0.000 0.866 113 R HN 0.484 nan 8.270 nan 0.000 0.446 114 R N -0.161 120.244 120.500 -0.159 0.000 2.468 114 R HA 0.149 4.491 4.340 0.003 0.000 0.280 114 R C 1.261 177.449 176.300 -0.186 0.000 0.963 114 R CA 0.509 56.526 56.100 -0.138 0.000 1.083 114 R CB 0.391 30.620 30.300 -0.117 0.000 1.200 114 R HN -0.006 nan 8.270 nan 0.000 0.541 115 S N -0.140 115.402 115.700 -0.264 0.000 2.470 115 S HA 0.133 4.605 4.470 0.003 0.000 0.225 115 S C 1.659 176.192 174.600 -0.113 0.000 1.006 115 S CA 0.428 58.430 58.200 -0.331 0.000 0.934 115 S CB 0.064 62.931 63.200 -0.555 0.000 0.778 115 S HN 0.605 nan 8.310 nan 0.000 0.517 116 G N 0.371 109.122 108.800 -0.080 0.000 2.179 116 G HA2 0.227 4.189 3.960 0.003 0.000 0.260 116 G HA3 0.227 4.189 3.960 0.003 0.000 0.260 116 G C 0.919 175.761 174.900 -0.095 0.000 0.977 116 G CA 0.118 45.193 45.100 -0.042 0.000 0.641 116 G HN 1.937 nan 8.290 nan 0.000 0.533 117 G N -1.030 107.642 108.800 -0.214 0.000 2.384 117 G HA2 0.433 4.395 3.960 0.003 0.000 0.668 117 G HA3 0.433 4.395 3.960 0.003 0.000 0.668 117 G C -0.412 174.195 174.900 -0.490 0.000 1.280 117 G CA -0.169 44.512 45.100 -0.698 0.000 0.992 117 G HN 1.891 nan 8.290 nan 0.000 0.512 118 I N -2.321 117.822 120.570 -0.713 0.000 2.730 118 I HA 0.898 5.070 4.170 0.003 0.000 0.298 118 I C 0.337 176.359 176.117 -0.157 0.000 1.089 118 I CA -0.862 60.282 61.300 -0.259 0.000 1.041 118 I CB 2.308 40.217 38.000 -0.153 0.000 1.235 118 I HN 1.263 nan 8.210 nan 0.000 0.423 119 G N 3.900 112.682 108.800 -0.029 0.000 2.452 119 G HA2 0.555 4.516 3.960 0.003 0.000 0.324 119 G HA3 0.555 4.516 3.960 0.003 0.000 0.324 119 G C -1.044 173.914 174.900 0.096 0.000 1.214 119 G CA -0.705 44.413 45.100 0.029 0.000 0.947 119 G HN 0.479 nan 8.290 nan 0.000 0.478 120 K N 0.794 121.240 120.400 0.078 0.000 2.138 120 K HA 0.472 4.794 4.320 0.003 0.000 0.263 120 K C -0.647 176.026 176.600 0.121 0.000 0.965 120 K CA -0.555 55.783 56.287 0.086 0.000 0.868 120 K CB 2.613 35.138 32.500 0.042 0.000 1.083 120 K HN 0.744 nan 8.250 nan 0.000 0.443 121 E N 0.686 120.981 120.200 0.158 0.000 2.275 121 E HA 0.166 4.518 4.350 0.003 0.000 0.270 121 E C -1.095 175.551 176.600 0.076 0.000 0.882 121 E CA -0.409 56.080 56.400 0.148 0.000 0.758 121 E CB 1.677 31.534 29.700 0.262 0.000 1.195 121 E HN 0.466 nan 8.360 nan 0.000 0.419 122 S N 3.742 119.469 115.700 0.044 0.000 2.558 122 S HA 0.029 4.501 4.470 0.003 0.000 0.288 122 S C 0.890 175.464 174.600 -0.044 0.000 1.318 122 S CA 0.134 58.334 58.200 0.000 0.000 1.056 122 S CB 0.397 63.609 63.200 0.020 0.000 0.853 122 S HN 0.711 nan 8.310 nan 0.000 0.505 123 M N 3.740 123.222 119.600 -0.196 0.000 2.428 123 M HA 0.208 4.690 4.480 0.003 0.000 0.239 123 M C 1.572 177.650 176.300 -0.369 0.000 1.121 123 M CA 0.569 55.601 55.300 -0.446 0.000 1.019 123 M CB -0.144 31.904 32.600 -0.921 0.000 1.485 123 M HN 1.015 nan 8.290 nan 0.000 0.484 124 G N 1.319 110.030 108.800 -0.149 0.000 2.179 124 G HA2 -0.273 3.689 3.960 0.003 0.000 0.257 124 G HA3 -0.273 3.689 3.960 0.003 0.000 0.257 124 G C -0.061 174.859 174.900 0.035 0.000 1.010 124 G CA -0.247 44.834 45.100 -0.031 0.000 0.736 124 G HN 0.500 nan 8.290 nan 0.000 0.513 125 F N 1.963 121.926 119.950 0.022 0.000 2.472 125 F HA 0.429 4.958 4.527 0.003 0.000 0.364 125 F C 1.361 177.005 175.800 -0.261 0.000 1.090 125 F CA 0.136 58.052 58.000 -0.140 0.000 1.188 125 F CB 0.987 39.927 39.000 -0.099 0.000 1.105 125 F HN 0.194 nan 8.300 nan 0.000 0.536 126 T N 0.611 115.076 114.554 -0.148 0.000 2.912 126 T HA 0.594 4.946 4.350 0.003 0.000 0.288 126 T C -1.120 173.352 174.700 -0.380 0.000 1.030 126 T CA -0.800 61.207 62.100 -0.155 0.000 1.020 126 T CB 1.667 70.536 68.868 0.001 0.000 1.056 126 T HN 0.341 nan 8.240 nan 0.000 0.480 127 Y N -0.090 120.281 120.300 0.118 0.000 2.499 127 Y HA 0.696 5.248 4.550 0.003 0.000 0.347 127 Y C 0.403 176.329 175.900 0.044 0.000 0.987 127 Y CA -0.919 57.233 58.100 0.087 0.000 1.044 127 Y CB 2.702 41.230 38.460 0.113 0.000 1.245 127 Y HN 0.818 nan 8.280 nan 0.000 0.461 128 S N 0.400 116.200 115.700 0.166 0.000 2.536 128 S HA 0.562 5.034 4.470 0.003 0.000 0.287 128 S C 0.465 175.075 174.600 0.015 0.000 1.101 128 S CA 0.102 58.343 58.200 0.070 0.000 0.950 128 S CB 1.087 64.306 63.200 0.033 0.000 1.056 128 S HN 1.336 nan 8.310 nan 0.000 0.481 129 G N 2.510 111.305 108.800 -0.010 0.000 2.184 129 G HA2 -0.229 3.733 3.960 0.003 0.000 0.264 129 G HA3 -0.229 3.733 3.960 0.003 0.000 0.264 129 G C -0.040 174.795 174.900 -0.108 0.000 0.975 129 G CA 1.011 46.076 45.100 -0.058 0.000 0.642 129 G HN 1.406 nan 8.290 nan 0.000 0.536 130 I N -3.971 116.550 120.570 -0.081 0.000 3.145 130 I HA 0.941 5.113 4.170 0.003 0.000 0.313 130 I C -0.044 176.063 176.117 -0.017 0.000 1.122 130 I CA -2.142 59.093 61.300 -0.108 0.000 0.987 130 I CB 1.345 39.204 38.000 -0.235 0.000 1.236 130 I HN -0.015 nan 8.210 nan 0.000 0.453 131 R N 0.213 120.713 120.500 -0.001 0.000 2.643 131 R HA 0.714 5.056 4.340 0.003 0.000 0.272 131 R C -0.180 176.109 176.300 -0.018 0.000 0.995 131 R CA -0.395 55.698 56.100 -0.012 0.000 1.032 131 R CB 1.667 31.938 30.300 -0.049 0.000 1.126 131 R HN 0.843 nan 8.270 nan 0.000 0.505 132 T N -0.271 114.265 114.554 -0.031 0.000 2.975 132 T HA -0.013 4.339 4.350 0.003 0.000 0.261 132 T C 0.431 175.101 174.700 -0.050 0.000 0.984 132 T CA -0.230 61.848 62.100 -0.036 0.000 0.911 132 T CB 0.126 69.014 68.868 0.034 0.000 1.127 132 T HN 0.614 nan 8.240 nan 0.000 0.514 133 N N 1.919 120.567 118.700 -0.086 0.000 2.375 133 N HA 0.171 4.912 4.740 0.003 0.000 0.220 133 N C 0.692 176.060 175.510 -0.237 0.000 1.170 133 N CA -0.382 52.605 53.050 -0.107 0.000 0.833 133 N CB -0.509 37.929 38.487 -0.081 0.000 1.069 133 N HN 0.259 nan 8.380 nan 0.000 0.479 134 G N -0.535 108.039 108.800 -0.376 0.000 2.340 134 G HA2 0.470 4.432 3.960 0.003 0.000 0.245 134 G HA3 0.470 4.432 3.960 0.003 0.000 0.245 134 G C -0.469 174.082 174.900 -0.581 0.000 1.294 134 G CA 0.153 44.760 45.100 -0.822 0.000 0.896 134 G HN 0.590 nan 8.290 nan 0.000 0.522 135 A N 1.532 123.988 122.820 -0.608 0.000 2.594 135 A HA 0.903 5.225 4.320 0.003 0.000 0.291 135 A C -0.365 177.226 177.584 0.011 0.000 1.105 135 A CA -0.303 51.663 52.037 -0.119 0.000 0.694 135 A CB 2.156 21.115 19.000 -0.068 0.000 1.291 135 A HN 1.338 nan 8.150 nan 0.000 0.410 136 T N -0.859 113.840 114.554 0.241 0.000 2.956 136 T HA 0.476 4.828 4.350 0.003 0.000 0.312 136 T C 0.871 175.690 174.700 0.199 0.000 1.151 136 T CA 0.376 62.648 62.100 0.287 0.000 1.024 136 T CB 1.221 70.409 68.868 0.533 0.000 1.140 136 T HN 1.631 nan 8.240 nan 0.000 0.473 137 S N 2.318 118.110 115.700 0.153 0.000 2.555 137 S HA 0.110 4.582 4.470 0.003 0.000 0.230 137 S C 2.110 176.763 174.600 0.089 0.000 0.978 137 S CA 0.576 58.834 58.200 0.096 0.000 0.934 137 S CB -0.350 62.891 63.200 0.069 0.000 0.766 137 S HN 0.864 nan 8.310 nan 0.000 0.533 138 A N 0.475 123.373 122.820 0.130 0.000 2.014 138 A HA 0.115 4.437 4.320 0.003 0.000 0.218 138 A C 1.480 179.084 177.584 0.034 0.000 1.163 138 A CA 0.775 52.865 52.037 0.088 0.000 0.652 138 A CB -0.736 18.342 19.000 0.129 0.000 0.808 138 A HN 0.701 nan 8.150 nan 0.000 0.449 139 c N 1.818 120.435 118.600 0.029 0.000 2.508 139 c HA 0.376 4.948 4.570 0.003 0.000 0.330 139 c C 0.826 174.911 174.090 -0.007 0.000 1.435 139 c CA -0.522 55.772 56.329 -0.058 0.000 1.712 139 c CB -1.877 40.511 42.510 -0.204 0.000 2.741 139 c HN 0.562 nan 8.230 nan 0.000 0.562 140 T N -0.025 114.535 114.554 0.010 0.000 2.834 140 T HA 0.392 4.744 4.350 0.003 0.000 0.298 140 T C -0.222 174.481 174.700 0.006 0.000 0.966 140 T CA 0.019 62.129 62.100 0.017 0.000 1.141 140 T CB 1.135 70.014 68.868 0.018 0.000 0.905 140 T HN 0.725 nan 8.240 nan 0.000 0.535 141 R N 2.885 123.392 120.500 0.011 0.000 3.008 141 R HA 0.293 4.635 4.340 0.003 0.000 0.284 141 R C -0.708 175.601 176.300 0.014 0.000 1.187 141 R CA -0.161 55.943 56.100 0.007 0.000 1.139 141 R CB 0.888 31.189 30.300 0.000 0.000 1.273 141 R HN 0.977 nan 8.270 nan 0.000 0.410 145 S N 0.906 116.620 115.700 0.022 0.000 3.024 145 S HA 0.442 4.914 4.470 0.003 0.000 0.316 145 S C 0.864 175.497 174.600 0.054 0.000 1.197 145 S CA 0.207 58.429 58.200 0.035 0.000 1.097 145 S CB 0.156 63.372 63.200 0.027 0.000 1.471 145 S HN 0.680 nan 8.310 nan 0.000 0.543 146 S N 1.905 117.649 115.700 0.074 0.000 2.397 146 S HA 0.820 5.292 4.470 0.003 0.000 0.261 146 S C -0.586 174.152 174.600 0.230 0.000 1.151 146 S CA -0.391 57.879 58.200 0.117 0.000 1.022 146 S CB 0.358 63.611 63.200 0.087 0.000 1.187 146 S HN 0.536 nan 8.310 nan 0.000 0.473 147 F N -0.963 118.995 119.950 0.014 0.000 2.950 147 F HA 0.518 5.047 4.527 0.003 0.000 0.327 147 F C -1.596 174.178 175.800 -0.042 0.000 1.197 147 F CA -1.729 56.277 58.000 0.009 0.000 0.954 147 F CB 0.182 39.267 39.000 0.142 0.000 1.442 147 F HN 0.562 nan 8.300 nan 0.000 0.509 148 Y N 2.014 121.821 120.300 -0.820 0.000 2.721 148 Y HA 0.271 4.823 4.550 0.003 0.000 0.329 148 Y C 1.357 177.140 175.900 -0.195 0.000 1.211 148 Y CA 0.695 58.474 58.100 -0.536 0.000 1.512 148 Y CB 0.400 38.410 38.460 -0.750 0.000 1.249 148 Y HN 0.614 nan 8.280 nan 0.000 0.549 149 A N 2.803 125.647 122.820 0.040 0.000 2.019 149 A HA -0.140 4.182 4.320 0.003 0.000 0.219 149 A C 1.695 179.320 177.584 0.068 0.000 1.164 149 A CA 1.372 53.445 52.037 0.059 0.000 0.644 149 A CB -0.143 18.881 19.000 0.040 0.000 0.805 149 A HN 0.760 nan 8.150 nan 0.000 0.449 150 E N -0.985 119.240 120.200 0.041 0.000 2.474 150 E HA 0.165 4.517 4.350 0.003 0.000 0.195 150 E C -0.074 176.551 176.600 0.042 0.000 1.039 150 E CA 0.225 56.639 56.400 0.023 0.000 0.881 150 E CB 0.165 29.849 29.700 -0.026 0.000 0.970 150 E HN 0.478 nan 8.360 nan 0.000 0.486 151 M N 0.568 120.223 119.600 0.093 0.000 2.662 151 M HA 0.401 4.883 4.480 0.003 0.000 0.310 151 M C -0.248 176.251 176.300 0.331 0.000 1.204 151 M CA -0.798 54.598 55.300 0.160 0.000 0.891 151 M CB 2.017 34.691 32.600 0.123 0.000 1.732 151 M HN -0.385 nan 8.290 nan 0.000 0.467 152 K N 1.139 121.693 120.400 0.257 0.000 2.376 152 K HA 0.311 4.633 4.320 0.003 0.000 0.257 152 K C -1.257 175.403 176.600 0.101 0.000 0.939 152 K CA -0.254 56.158 56.287 0.209 0.000 0.809 152 K CB 2.011 34.580 32.500 0.115 0.000 1.121 152 K HN 0.685 nan 8.250 nan 0.000 0.425 153 W N 6.520 127.644 121.300 -0.294 0.000 2.433 153 W HA 0.259 4.921 4.660 0.003 0.000 0.331 153 W C -0.773 175.565 176.519 -0.301 0.000 1.110 153 W CA -1.258 55.766 57.345 -0.534 0.000 1.450 153 W CB -0.296 28.470 29.460 -1.157 0.000 1.348 153 W HN 0.439 nan 8.180 nan 0.000 0.415 154 L N 7.981 129.308 121.223 0.173 0.000 2.326 154 L HA 0.463 4.805 4.340 0.003 0.000 0.278 154 L C -0.134 176.969 176.870 0.388 0.000 1.092 154 L CA -0.877 54.074 54.840 0.184 0.000 0.810 154 L CB 0.440 42.617 42.059 0.197 0.000 1.153 154 L HN 0.246 nan 8.230 nan 0.000 0.439 155 L N -0.253 121.180 121.223 0.350 0.000 2.491 155 L HA 0.620 4.962 4.340 0.003 0.000 0.254 155 L C -0.059 177.038 176.870 0.379 0.000 1.048 155 L CA -0.731 54.327 54.840 0.363 0.000 0.855 155 L CB 1.165 43.149 42.059 -0.125 0.000 1.466 155 L HN 0.302 nan 8.230 nan 0.000 0.409 156 S N 0.344 116.258 115.700 0.357 0.000 2.580 156 S HA 0.121 4.593 4.470 0.003 0.000 0.266 156 S C 0.880 175.498 174.600 0.030 0.000 1.354 156 S CA -0.292 58.018 58.200 0.182 0.000 1.008 156 S CB 0.116 63.420 63.200 0.172 0.000 0.898 156 S HN 0.743 nan 8.310 nan 0.000 0.555 157 N N 2.037 120.732 118.700 -0.009 0.000 2.520 157 N HA -0.069 4.673 4.740 0.003 0.000 0.185 157 N C 0.794 176.285 175.510 -0.033 0.000 1.068 157 N CA 0.137 53.170 53.050 -0.028 0.000 0.911 157 N CB -0.603 37.864 38.487 -0.032 0.000 0.961 157 N HN 0.479 nan 8.380 nan 0.000 0.446 158 N N 0.657 119.349 118.700 -0.013 0.000 1.772 158 N HA -0.252 4.490 4.740 0.003 0.000 0.218 158 N C 0.358 175.889 175.510 0.036 0.000 1.389 158 N CA 1.017 54.076 53.050 0.014 0.000 0.875 158 N CB -0.658 37.836 38.487 0.011 0.000 1.370 158 N HN 0.305 nan 8.380 nan 0.000 0.677 159 A N 0.512 123.352 122.820 0.033 0.000 2.483 159 A HA 0.484 4.806 4.320 0.003 0.000 0.238 159 A C 0.662 178.300 177.584 0.089 0.000 1.070 159 A CA 0.270 52.333 52.037 0.044 0.000 0.770 159 A CB 0.334 19.348 19.000 0.023 0.000 1.008 159 A HN 0.325 nan 8.150 nan 0.000 0.497 160 A N 1.847 124.715 122.820 0.079 0.000 2.451 160 A HA 0.444 4.766 4.320 0.003 0.000 0.266 160 A C -0.147 177.523 177.584 0.143 0.000 1.119 160 A CA -0.202 51.904 52.037 0.115 0.000 0.786 160 A CB -0.479 18.565 19.000 0.073 0.000 1.061 160 A HN 0.905 nan 8.150 nan 0.000 0.503 161 F N 5.392 125.393 119.950 0.085 0.000 2.472 161 F HA 0.392 4.921 4.527 0.003 0.000 0.364 161 F C -1.821 174.010 175.800 0.051 0.000 1.090 161 F CA -1.807 56.254 58.000 0.101 0.000 1.188 161 F CB 0.700 39.812 39.000 0.187 0.000 1.105 161 F HN 0.398 nan 8.300 nan 0.000 0.536 162 P HA -0.035 nan 4.420 nan 0.000 0.268 162 P C -1.325 175.959 177.300 -0.027 0.000 1.205 162 P CA -0.187 62.843 63.100 -0.118 0.000 0.771 162 P CB 0.545 32.105 31.700 -0.233 0.000 0.858 163 Q N 2.796 122.580 119.800 -0.027 0.000 2.262 163 Q HA 0.293 4.635 4.340 0.003 0.000 0.272 163 Q C -0.736 175.158 176.000 -0.177 0.000 1.076 163 Q CA 0.902 56.664 55.803 -0.067 0.000 0.905 163 Q CB -0.113 28.596 28.738 -0.048 0.000 1.182 163 Q HN 0.384 nan 8.270 nan 0.000 0.390 164 M N 2.720 122.106 119.600 -0.356 0.000 2.602 164 M HA 0.591 5.073 4.480 0.003 0.000 0.312 164 M C -1.207 174.766 176.300 -0.545 0.000 1.181 164 M CA -0.266 54.729 55.300 -0.508 0.000 0.910 164 M CB 2.446 34.594 32.600 -0.753 0.000 1.723 164 M HN 0.575 nan 8.290 nan 0.000 0.459 165 T N 3.730 118.102 114.554 -0.304 0.000 2.928 165 T HA 0.540 4.892 4.350 0.003 0.000 0.296 165 T C -1.317 173.355 174.700 -0.046 0.000 1.000 165 T CA -0.964 61.048 62.100 -0.147 0.000 0.989 165 T CB 1.244 70.062 68.868 -0.084 0.000 1.005 165 T HN 0.436 nan 8.240 nan 0.000 0.442 166 K N 1.931 122.368 120.400 0.061 0.000 2.426 166 K HA 0.793 5.115 4.320 0.003 0.000 0.254 166 K C -0.987 175.765 176.600 0.254 0.000 0.936 166 K CA -0.724 55.577 56.287 0.024 0.000 0.801 166 K CB 2.719 34.990 32.500 -0.381 0.000 1.139 166 K HN 0.704 nan 8.250 nan 0.000 0.424 167 A N 2.793 125.826 122.820 0.355 0.000 2.365 167 A HA 0.646 4.968 4.320 0.003 0.000 0.318 167 A C -1.786 176.147 177.584 0.582 0.000 1.091 167 A CA -0.664 51.598 52.037 0.375 0.000 0.763 167 A CB 1.013 20.120 19.000 0.179 0.000 1.248 167 A HN 0.699 nan 8.150 nan 0.000 0.442 168 Y N 1.835 122.334 120.300 0.331 0.000 2.373 168 Y HA 0.611 5.163 4.550 0.003 0.000 0.336 168 Y C -0.220 175.741 175.900 0.103 0.000 0.979 168 Y CA -0.619 57.597 58.100 0.194 0.000 1.080 168 Y CB 1.395 39.952 38.460 0.161 0.000 1.190 168 Y HN 0.770 nan 8.280 nan 0.000 0.446 169 R N 4.844 124.990 120.500 -0.590 0.000 2.294 169 R HA 0.285 4.627 4.340 0.003 0.000 0.319 169 R C -0.841 174.974 176.300 -0.808 0.000 0.984 169 R CA -0.736 55.071 56.100 -0.490 0.000 0.861 169 R CB 0.685 30.841 30.300 -0.241 0.000 1.104 169 R HN 0.799 nan 8.270 nan 0.000 0.451 170 N N 5.527 123.989 118.700 -0.398 0.000 2.427 170 N HA 0.043 4.785 4.740 0.003 0.000 0.269 170 N C -2.001 173.464 175.510 -0.076 0.000 1.235 170 N CA -1.659 51.320 53.050 -0.119 0.000 0.934 170 N CB 1.163 39.715 38.487 0.108 0.000 1.121 170 N HN 0.420 nan 8.380 nan 0.000 0.480 171 P HA 0.183 nan 4.420 nan 0.000 0.261 171 P C -0.180 177.090 177.300 -0.050 0.000 1.352 171 P CA 0.259 63.322 63.100 -0.061 0.000 0.891 171 P CB 0.453 32.111 31.700 -0.070 0.000 1.383 172 R N 0.705 121.190 120.500 -0.024 0.000 2.893 172 R HA 0.320 4.662 4.340 0.003 0.000 0.245 172 R C 1.017 177.313 176.300 -0.007 0.000 1.192 172 R CA -0.656 55.396 56.100 -0.080 0.000 1.077 172 R CB 0.469 30.610 30.300 -0.265 0.000 1.253 172 R HN -0.084 nan 8.270 nan 0.000 0.505 173 N N 0.884 119.572 118.700 -0.020 0.000 2.268 173 N HA -0.016 4.726 4.740 0.003 0.000 0.204 173 N C -0.737 174.805 175.510 0.053 0.000 1.124 173 N CA -0.044 53.015 53.050 0.016 0.000 0.838 173 N CB 0.208 38.695 38.487 0.000 0.000 0.994 173 N HN 0.459 nan 8.380 nan 0.000 0.489 174 K N -0.962 119.495 120.400 0.095 0.000 2.482 174 K HA 0.630 4.952 4.320 0.003 0.000 0.257 174 K C -3.320 173.414 176.600 0.223 0.000 0.969 174 K CA -2.062 54.316 56.287 0.151 0.000 0.842 174 K CB 1.493 34.084 32.500 0.152 0.000 1.359 174 K HN -0.282 nan 8.250 nan 0.000 0.441 175 P HA 0.001 nan 4.420 nan 0.000 0.265 175 P C -1.059 176.218 177.300 -0.038 0.000 1.193 175 P CA -0.066 63.101 63.100 0.111 0.000 0.765 175 P CB 0.736 32.514 31.700 0.129 0.000 0.823 176 A N 3.794 126.551 122.820 -0.106 0.000 2.301 176 A HA 0.409 4.731 4.320 0.003 0.000 0.298 176 A C -0.517 176.873 177.584 -0.323 0.000 1.185 176 A CA -0.482 51.251 52.037 -0.506 0.000 0.830 176 A CB -0.067 18.757 19.000 -0.294 0.000 1.112 176 A HN 0.545 nan 8.150 nan 0.000 0.508 177 L N 5.073 126.003 121.223 -0.489 0.000 2.312 177 L HA 0.337 4.679 4.340 0.003 0.000 0.287 177 L C -0.604 176.212 176.870 -0.089 0.000 1.091 177 L CA -0.176 54.536 54.840 -0.213 0.000 0.846 177 L CB -0.089 41.791 42.059 -0.299 0.000 1.219 177 L HN 0.504 nan 8.230 nan 0.000 0.439 178 I N 6.385 127.026 120.570 0.118 0.000 2.331 178 I HA 0.318 4.490 4.170 0.003 0.000 0.292 178 I C 0.039 176.410 176.117 0.422 0.000 0.998 178 I CA -0.355 61.100 61.300 0.257 0.000 1.267 178 I CB 1.178 39.400 38.000 0.370 0.000 1.386 178 I HN 0.380 nan 8.210 nan 0.000 0.476 179 I N 6.554 127.327 120.570 0.339 0.000 2.530 179 I HA 0.485 4.657 4.170 0.003 0.000 0.297 179 I C -0.489 175.869 176.117 0.401 0.000 1.011 179 I CA -0.581 60.877 61.300 0.264 0.000 1.107 179 I CB 1.640 39.674 38.000 0.056 0.000 1.285 179 I HN 0.762 nan 8.210 nan 0.000 0.436 180 W N 3.395 124.773 121.300 0.131 0.000 3.042 180 W HA 0.834 5.496 4.660 0.003 0.000 0.342 180 W C -0.964 175.515 176.519 -0.067 0.000 1.240 180 W CA -1.133 56.185 57.345 -0.045 0.000 1.166 180 W CB 1.120 30.596 29.460 0.026 0.000 1.469 180 W HN 0.684 nan 8.180 nan 0.000 0.579 181 G N 0.536 109.204 108.800 -0.219 0.000 2.524 181 G HA2 0.618 4.580 3.960 0.003 0.000 0.310 181 G HA3 0.618 4.580 3.960 0.003 0.000 0.310 181 G C -2.128 172.528 174.900 -0.407 0.000 1.279 181 G CA -1.085 43.672 45.100 -0.572 0.000 0.974 181 G HN 0.638 nan 8.290 nan 0.000 0.484 182 V N 2.486 122.160 119.914 -0.400 0.000 2.370 182 V HA 0.319 4.441 4.120 0.003 0.000 0.283 182 V C -0.041 175.759 176.094 -0.491 0.000 1.023 182 V CA -0.886 61.209 62.300 -0.342 0.000 0.857 182 V CB 1.196 32.876 31.823 -0.239 0.000 0.985 182 V HN 0.835 nan 8.190 nan 0.000 0.443 183 H N 5.520 124.257 119.070 -0.555 0.000 2.604 183 H HA 0.343 4.901 4.556 0.003 0.000 0.306 183 H C -0.868 174.223 175.328 -0.395 0.000 1.075 183 H CA -0.689 55.081 56.048 -0.462 0.000 1.357 183 H CB 0.640 30.151 29.762 -0.419 0.000 1.426 183 H HN 0.708 nan 8.280 nan 0.000 0.470 184 H N 4.218 123.004 119.070 -0.475 0.000 2.641 184 H HA 0.123 4.680 4.556 0.003 0.000 0.295 184 H C 0.214 175.233 175.328 -0.515 0.000 1.070 184 H CA -0.609 55.221 56.048 -0.363 0.000 1.257 184 H CB 0.983 30.657 29.762 -0.146 0.000 1.393 184 H HN 0.539 nan 8.280 nan 0.000 0.464 185 S N 1.686 117.158 115.700 -0.381 0.000 2.580 185 S HA -0.073 4.399 4.470 0.003 0.000 0.266 185 S C 1.604 176.237 174.600 0.055 0.000 1.354 185 S CA -0.516 57.612 58.200 -0.119 0.000 1.008 185 S CB 1.465 64.725 63.200 0.101 0.000 0.898 185 S HN 0.732 nan 8.310 nan 0.000 0.555 186 E N 0.350 120.636 120.200 0.143 0.000 2.150 186 E HA -0.095 4.257 4.350 0.003 0.000 0.193 186 E C 0.379 177.026 176.600 0.078 0.000 0.985 186 E CA 0.820 57.289 56.400 0.115 0.000 0.814 186 E CB 0.184 29.963 29.700 0.132 0.000 0.752 186 E HN 0.654 nan 8.360 nan 0.000 0.466 187 S N -2.616 113.133 115.700 0.081 0.000 2.625 187 S HA 0.191 4.663 4.470 0.003 0.000 0.271 187 S C 0.723 175.364 174.600 0.068 0.000 1.161 187 S CA -0.623 57.615 58.200 0.063 0.000 0.820 187 S CB 1.543 64.775 63.200 0.054 0.000 1.137 187 S HN -0.123 nan 8.310 nan 0.000 0.470 188 V N 1.530 121.479 119.914 0.057 0.000 2.380 188 V HA -0.161 3.961 4.120 0.003 0.000 0.251 188 V C 2.831 178.963 176.094 0.062 0.000 1.063 188 V CA 2.619 64.956 62.300 0.060 0.000 1.055 188 V CB -1.023 30.828 31.823 0.048 0.000 0.657 188 V HN 0.993 nan 8.190 nan 0.000 0.455 189 S N -0.942 114.790 115.700 0.052 0.000 2.368 189 S HA -0.211 4.261 4.470 0.003 0.000 0.225 189 S C 2.037 176.665 174.600 0.048 0.000 1.030 189 S CA 1.517 59.743 58.200 0.044 0.000 0.999 189 S CB -0.239 62.982 63.200 0.035 0.000 0.844 189 S HN 0.628 nan 8.310 nan 0.000 0.459 190 E N 0.914 121.152 120.200 0.063 0.000 2.077 190 E HA -0.173 4.179 4.350 0.003 0.000 0.193 190 E C 2.157 178.803 176.600 0.078 0.000 0.989 190 E CA 0.984 57.427 56.400 0.071 0.000 0.800 190 E CB -0.549 29.221 29.700 0.117 0.000 0.746 190 E HN 0.703 nan 8.360 nan 0.000 0.452 191 Q N 0.385 120.263 119.800 0.129 0.000 2.084 191 Q HA -0.143 4.199 4.340 0.003 0.000 0.202 191 Q C 2.101 178.204 176.000 0.173 0.000 0.978 191 Q CA 2.409 58.344 55.803 0.221 0.000 0.844 191 Q CB -0.070 28.792 28.738 0.207 0.000 0.898 191 Q HN 0.382 nan 8.270 nan 0.000 0.426 192 T N -1.534 113.083 114.554 0.105 0.000 2.821 192 T HA -0.123 4.229 4.350 0.003 0.000 0.267 192 T C 1.736 176.455 174.700 0.032 0.000 1.046 192 T CA 1.250 63.398 62.100 0.081 0.000 1.139 192 T CB -0.208 68.697 68.868 0.062 0.000 0.871 192 T HN 0.223 nan 8.240 nan 0.000 0.454 193 K N 0.730 121.127 120.400 -0.006 0.000 2.057 193 K HA 0.056 4.378 4.320 0.003 0.000 0.206 193 K C 2.244 178.766 176.600 -0.131 0.000 1.050 193 K CA 1.089 57.346 56.287 -0.050 0.000 0.935 193 K CB -0.236 32.235 32.500 -0.048 0.000 0.715 193 K HN 0.408 nan 8.250 nan 0.000 0.439 194 L N -0.915 120.151 121.223 -0.263 0.000 2.202 194 L HA -0.055 4.287 4.340 0.003 0.000 0.205 194 L C 1.157 177.677 176.870 -0.584 0.000 1.083 194 L CA 0.829 55.313 54.840 -0.594 0.000 0.790 194 L CB 0.043 41.475 42.059 -1.044 0.000 0.942 194 L HN 0.190 nan 8.230 nan 0.000 0.452 195 Y N -0.860 119.497 120.300 0.095 0.000 2.563 195 Y HA 0.507 5.059 4.550 0.003 0.000 0.250 195 Y C 1.089 177.081 175.900 0.153 0.000 1.126 195 Y CA -0.106 58.068 58.100 0.124 0.000 1.231 195 Y CB 0.629 39.088 38.460 -0.002 0.000 1.288 195 Y HN 0.084 nan 8.280 nan 0.000 0.537 196 G N 0.844 109.758 108.800 0.190 0.000 2.746 196 G HA2 -0.171 3.791 3.960 0.003 0.000 0.685 196 G HA3 -0.171 3.791 3.960 0.003 0.000 0.685 196 G C -0.432 174.550 174.900 0.137 0.000 1.350 196 G CA -0.401 44.787 45.100 0.147 0.000 0.837 196 G HN 0.207 nan 8.290 nan 0.000 0.564 197 S N -0.195 115.564 115.700 0.097 0.000 2.600 197 S HA 0.762 5.234 4.470 0.003 0.000 0.265 197 S C 1.143 175.792 174.600 0.082 0.000 1.325 197 S CA 1.649 59.898 58.200 0.081 0.000 1.002 197 S CB 0.621 63.856 63.200 0.058 0.000 0.921 197 S HN 2.768 nan 8.310 nan 0.000 0.554 198 G N 3.117 111.958 108.800 0.069 0.000 2.566 198 G HA2 -0.161 3.801 3.960 0.003 0.000 0.599 198 G HA3 -0.161 3.801 3.960 0.003 0.000 0.599 198 G C -0.871 174.063 174.900 0.057 0.000 1.292 198 G CA -0.774 44.361 45.100 0.058 0.000 0.922 198 G HN 0.776 nan 8.290 nan 0.000 0.514 199 N N 0.932 119.659 118.700 0.045 0.000 2.454 199 N HA 0.336 5.078 4.740 0.003 0.000 0.254 199 N C -0.084 175.448 175.510 0.037 0.000 1.228 199 N CA 0.388 53.460 53.050 0.037 0.000 0.900 199 N CB 0.625 39.129 38.487 0.028 0.000 1.089 199 N HN 0.458 nan 8.380 nan 0.000 0.449 200 K N 2.013 122.428 120.400 0.024 0.000 2.426 200 K HA 0.480 4.802 4.320 0.003 0.000 0.254 200 K C -0.934 175.672 176.600 0.010 0.000 0.936 200 K CA -0.704 55.585 56.287 0.004 0.000 0.801 200 K CB 2.135 34.611 32.500 -0.040 0.000 1.139 200 K HN 0.374 nan 8.250 nan 0.000 0.424 201 L N 3.579 124.813 121.223 0.019 0.000 2.464 201 L HA 0.572 4.914 4.340 0.003 0.000 0.266 201 L C -1.508 175.399 176.870 0.063 0.000 0.965 201 L CA -0.482 54.381 54.840 0.039 0.000 0.833 201 L CB 1.604 43.677 42.059 0.023 0.000 1.296 201 L HN 0.595 nan 8.230 nan 0.000 0.405 202 I N 3.654 124.293 120.570 0.115 0.000 2.406 202 I HA 0.532 4.704 4.170 0.003 0.000 0.290 202 I C -0.589 175.638 176.117 0.185 0.000 0.999 202 I CA -0.299 61.087 61.300 0.145 0.000 1.124 202 I CB 2.159 40.279 38.000 0.199 0.000 1.289 202 I HN 0.548 nan 8.210 nan 0.000 0.441 203 T N 5.337 119.947 114.554 0.092 0.000 2.824 203 T HA 0.548 4.900 4.350 0.003 0.000 0.282 203 T C -0.500 174.202 174.700 0.004 0.000 0.993 203 T CA -0.556 61.573 62.100 0.049 0.000 0.967 203 T CB 2.066 70.924 68.868 -0.016 0.000 0.960 203 T HN 0.168 nan 8.240 nan 0.000 0.441 204 V N 4.318 124.241 119.914 0.014 0.000 2.407 204 V HA 0.542 4.664 4.120 0.003 0.000 0.291 204 V C -0.180 175.901 176.094 -0.022 0.000 1.018 204 V CA -0.881 61.321 62.300 -0.164 0.000 0.842 204 V CB 1.385 32.976 31.823 -0.387 0.000 0.996 204 V HN 0.734 nan 8.190 nan 0.000 0.426 205 R N 2.912 123.338 120.500 -0.124 0.000 2.534 205 R HA 0.752 5.094 4.340 0.003 0.000 0.301 205 R C -0.186 176.091 176.300 -0.038 0.000 0.961 205 R CA -0.361 55.724 56.100 -0.024 0.000 0.871 205 R CB 2.332 32.601 30.300 -0.051 0.000 1.170 205 R HN 0.846 nan 8.270 nan 0.000 0.446 206 S N -0.001 115.738 115.700 0.066 0.000 2.823 206 S HA 0.238 4.710 4.470 0.003 0.000 0.316 206 S C 1.077 175.711 174.600 0.055 0.000 1.116 206 S CA -0.223 58.003 58.200 0.044 0.000 0.911 206 S CB 1.346 64.584 63.200 0.063 0.000 1.276 206 S HN 0.546 nan 8.310 nan 0.000 0.565 207 S N 0.066 115.796 115.700 0.050 0.000 2.428 207 S HA -0.003 4.469 4.470 0.003 0.000 0.230 207 S C 0.961 175.593 174.600 0.054 0.000 1.014 207 S CA 0.772 58.996 58.200 0.041 0.000 0.957 207 S CB -0.711 62.509 63.200 0.033 0.000 0.784 207 S HN 0.859 nan 8.310 nan 0.000 0.499 208 K N -0.739 119.714 120.400 0.089 0.000 2.934 208 K HA 0.356 4.678 4.320 0.003 0.000 0.210 208 K C -1.144 175.561 176.600 0.175 0.000 1.122 208 K CA -0.800 55.547 56.287 0.099 0.000 1.033 208 K CB -0.074 32.479 32.500 0.089 0.000 0.779 208 K HN 0.435 nan 8.250 nan 0.000 0.459 209 Y N 0.745 121.049 120.300 0.007 0.000 2.424 209 Y HA 0.236 4.787 4.550 0.003 0.000 0.323 209 Y C -2.140 173.750 175.900 -0.016 0.000 1.174 209 Y CA -0.463 57.643 58.100 0.011 0.000 1.060 209 Y CB 2.169 40.658 38.460 0.048 0.000 1.314 209 Y HN 0.288 nan 8.280 nan 0.000 0.439 210 Q N 5.267 124.797 119.800 -0.450 0.000 2.280 210 Q HA 0.463 4.804 4.340 0.003 0.000 0.259 210 Q C -2.025 173.665 176.000 -0.517 0.000 0.964 210 Q CA -0.696 54.909 55.803 -0.330 0.000 0.844 210 Q CB 1.826 30.463 28.738 -0.168 0.000 1.334 210 Q HN 0.701 nan 8.270 nan 0.000 0.423 211 Q N 1.362 120.925 119.800 -0.394 0.000 2.345 211 Q HA 0.472 4.814 4.340 0.003 0.000 0.275 211 Q C -1.322 174.413 176.000 -0.442 0.000 1.063 211 Q CA -0.510 55.013 55.803 -0.466 0.000 0.819 211 Q CB 2.572 31.009 28.738 -0.501 0.000 1.356 211 Q HN 0.820 nan 8.270 nan 0.000 0.418 212 S N 0.768 116.133 115.700 -0.557 0.000 2.593 212 S HA 0.876 5.348 4.470 0.003 0.000 0.297 212 S C -0.626 173.562 174.600 -0.686 0.000 1.112 212 S CA -0.515 57.434 58.200 -0.417 0.000 1.043 212 S CB 0.922 64.001 63.200 -0.202 0.000 1.054 212 S HN 0.378 nan 8.310 nan 0.000 0.516 213 F N 0.365 120.322 119.950 0.012 0.000 2.569 213 F HA 0.578 5.107 4.527 0.003 0.000 0.312 213 F C 0.354 176.161 175.800 0.011 0.000 1.109 213 F CA -0.623 57.386 58.000 0.015 0.000 0.919 213 F CB 2.583 41.601 39.000 0.030 0.000 1.211 213 F HN 0.783 nan 8.300 nan 0.000 0.446 214 T N 0.761 115.425 114.554 0.184 0.000 2.829 214 T HA 0.658 5.010 4.350 0.003 0.000 0.280 214 T C -2.812 171.956 174.700 0.113 0.000 0.999 214 T CA -2.363 59.802 62.100 0.108 0.000 0.983 214 T CB 1.822 70.732 68.868 0.070 0.000 0.968 214 T HN 0.262 nan 8.240 nan 0.000 0.446 215 P HA 0.259 nan 4.420 nan 0.000 0.271 215 P C -0.779 176.621 177.300 0.167 0.000 1.218 215 P CA -0.379 62.697 63.100 -0.039 0.000 0.780 215 P CB 0.406 32.014 31.700 -0.152 0.000 0.901 216 N N 2.586 121.564 118.700 0.463 0.000 2.976 216 N HA 0.242 4.984 4.740 0.003 0.000 0.255 216 N C -2.395 173.211 175.510 0.159 0.000 1.312 216 N CA -2.381 50.812 53.050 0.238 0.000 0.897 216 N CB 0.033 38.588 38.487 0.114 0.000 1.184 216 N HN 0.191 nan 8.380 nan 0.000 0.497 217 P HA 0.228 nan 4.420 nan 0.000 0.269 217 P C 0.694 178.024 177.300 0.049 0.000 1.209 217 P CA 0.456 63.596 63.100 0.067 0.000 0.776 217 P CB 1.305 33.042 31.700 0.061 0.000 0.876 218 G N 0.961 109.787 108.800 0.044 0.000 3.465 218 G HA2 0.054 4.016 3.960 0.003 0.000 0.196 218 G HA3 0.054 4.016 3.960 0.003 0.000 0.196 218 G C -0.211 174.705 174.900 0.026 0.000 1.170 218 G CA 0.168 45.287 45.100 0.031 0.000 0.887 218 G HN 0.833 nan 8.290 nan 0.000 0.444 219 A N 1.432 124.262 122.820 0.017 0.000 2.273 219 A HA 0.811 5.132 4.320 0.003 0.000 0.315 219 A C 0.652 178.263 177.584 0.045 0.000 1.256 219 A CA -0.257 51.786 52.037 0.010 0.000 0.851 219 A CB 0.602 19.586 19.000 -0.027 0.000 1.172 219 A HN 0.492 nan 8.150 nan 0.000 0.508 230 I N 3.662 124.368 120.570 0.226 0.000 2.420 230 I HA 0.287 4.459 4.170 0.003 0.000 0.282 230 I C -0.885 174.926 176.117 -0.510 0.000 1.019 230 I CA -0.741 60.429 61.300 -0.216 0.000 1.130 230 I CB 1.753 39.507 38.000 -0.411 0.000 1.262 230 I HN 0.389 nan 8.210 nan 0.000 0.454 231 D N 6.405 126.527 120.400 -0.464 0.000 2.198 231 D HA 0.396 5.038 4.640 0.003 0.000 0.245 231 D C -0.622 175.063 176.300 -1.025 0.000 1.079 231 D CA 0.114 53.777 54.000 -0.562 0.000 0.854 231 D CB 1.445 42.126 40.800 -0.198 0.000 1.148 231 D HN 0.106 nan 8.370 nan 0.000 0.456 232 F N 1.888 121.282 119.950 -0.928 0.000 2.422 232 F HA 0.317 4.846 4.527 0.003 0.000 0.333 232 F C 1.096 176.184 175.800 -1.187 0.000 1.095 232 F CA -0.502 56.816 58.000 -1.138 0.000 1.038 232 F CB 1.307 39.337 39.000 -1.617 0.000 1.156 232 F HN 0.168 nan 8.300 nan 0.000 0.483 233 H N 2.054 120.705 119.070 -0.699 0.000 2.894 233 H HA 0.384 4.942 4.556 0.003 0.000 0.368 233 H C -1.123 173.608 175.328 -0.996 0.000 1.181 233 H CA -0.888 54.675 56.048 -0.809 0.000 1.146 233 H CB 2.653 31.755 29.762 -1.099 0.000 1.839 233 H HN 0.784 nan 8.280 nan 0.000 0.557 234 W N 1.291 122.225 121.300 -0.610 0.000 3.137 234 W HA 0.515 5.177 4.660 0.003 0.000 0.324 234 W C -2.261 174.253 176.519 -0.008 0.000 1.253 234 W CA -1.042 56.137 57.345 -0.277 0.000 1.183 234 W CB 0.761 30.199 29.460 -0.036 0.000 1.424 234 W HN 0.513 nan 8.180 nan 0.000 0.566 235 L N 0.141 121.559 121.223 0.326 0.000 2.409 235 L HA 0.781 5.123 4.340 0.003 0.000 0.255 235 L C -1.575 175.493 176.870 0.329 0.000 1.027 235 L CA -1.480 53.421 54.840 0.102 0.000 0.834 235 L CB 1.585 43.471 42.059 -0.288 0.000 1.426 235 L HN 0.401 nan 8.230 nan 0.000 0.411 236 L N 2.189 123.572 121.223 0.267 0.000 2.262 236 L HA 0.468 4.810 4.340 0.003 0.000 0.288 236 L C -0.498 176.459 176.870 0.145 0.000 1.035 236 L CA -0.328 54.651 54.840 0.231 0.000 0.820 236 L CB 1.359 43.585 42.059 0.278 0.000 1.204 236 L HN 0.529 nan 8.230 nan 0.000 0.424 237 L N 4.015 125.306 121.223 0.114 0.000 2.278 237 L HA 0.241 4.583 4.340 0.003 0.000 0.287 237 L C -0.064 176.869 176.870 0.105 0.000 1.072 237 L CA -0.424 54.480 54.840 0.107 0.000 0.819 237 L CB 0.893 43.033 42.059 0.135 0.000 1.176 237 L HN 0.568 nan 8.230 nan 0.000 0.435 238 D N 6.370 126.828 120.400 0.097 0.000 2.400 238 D HA 0.112 4.754 4.640 0.003 0.000 0.238 238 D C -2.194 174.156 176.300 0.084 0.000 1.157 238 D CA -0.929 53.126 54.000 0.091 0.000 0.889 238 D CB 0.759 41.605 40.800 0.077 0.000 1.199 238 D HN 0.281 nan 8.370 nan 0.000 0.436 239 P HA -0.035 nan 4.420 nan 0.000 0.262 239 P C 0.576 177.897 177.300 0.035 0.000 1.182 239 P CA 0.419 63.559 63.100 0.067 0.000 0.761 239 P CB 0.395 32.131 31.700 0.059 0.000 0.795 240 N N -0.221 118.486 118.700 0.011 0.000 2.951 240 N HA -0.195 4.546 4.740 0.003 0.000 0.213 240 N C 0.166 175.667 175.510 -0.014 0.000 0.877 240 N CA 1.370 54.414 53.050 -0.011 0.000 1.042 240 N CB -1.224 37.261 38.487 -0.003 0.000 1.005 240 N HN 0.530 nan 8.380 nan 0.000 0.604 241 D N 0.585 120.989 120.400 0.006 0.000 2.339 241 D HA 0.290 4.932 4.640 0.003 0.000 0.245 241 D C -0.401 175.897 176.300 -0.004 0.000 1.115 241 D CA 0.714 54.720 54.000 0.010 0.000 0.917 241 D CB 0.808 41.628 40.800 0.034 0.000 1.192 241 D HN 0.037 nan 8.370 nan 0.000 0.428 242 T N 1.863 116.416 114.554 -0.003 0.000 2.823 242 T HA 0.391 4.743 4.350 0.003 0.000 0.279 242 T C -0.689 174.015 174.700 0.007 0.000 0.998 242 T CA -0.607 61.491 62.100 -0.003 0.000 0.994 242 T CB 1.532 70.396 68.868 -0.007 0.000 0.960 242 T HN 0.197 nan 8.240 nan 0.000 0.448 243 V N 3.612 123.546 119.914 0.033 0.000 2.472 243 V HA 0.638 4.760 4.120 0.003 0.000 0.290 243 V C -0.407 175.574 176.094 -0.188 0.000 1.037 243 V CA -0.096 62.141 62.300 -0.105 0.000 0.908 243 V CB 1.661 33.408 31.823 -0.127 0.000 0.985 243 V HN 1.021 nan 8.190 nan 0.000 0.454 244 T N 7.506 121.855 114.554 -0.341 0.000 2.824 244 T HA 0.591 4.943 4.350 0.003 0.000 0.282 244 T C -0.936 173.482 174.700 -0.470 0.000 0.993 244 T CA 0.036 61.980 62.100 -0.260 0.000 0.967 244 T CB 0.905 69.710 68.868 -0.105 0.000 0.960 244 T HN 0.401 nan 8.240 nan 0.000 0.441 245 F N 2.554 122.501 119.950 -0.005 0.000 2.402 245 F HA 0.478 5.007 4.527 0.003 0.000 0.355 245 F C 0.991 176.779 175.800 -0.020 0.000 1.123 245 F CA -0.927 57.025 58.000 -0.080 0.000 1.021 245 F CB 1.490 40.421 39.000 -0.115 0.000 1.160 245 F HN 0.462 nan 8.300 nan 0.000 0.451 246 T N 1.653 116.260 114.554 0.090 0.000 2.807 246 T HA 0.832 5.184 4.350 0.003 0.000 0.279 246 T C -0.881 173.841 174.700 0.037 0.000 0.993 246 T CA -0.675 61.412 62.100 -0.022 0.000 0.970 246 T CB 1.159 69.993 68.868 -0.056 0.000 0.950 246 T HN 0.476 nan 8.240 nan 0.000 0.441 247 F N 0.535 120.393 119.950 -0.152 0.000 2.719 247 F HA 0.643 5.172 4.527 0.003 0.000 0.309 247 F C -0.438 175.360 175.800 -0.003 0.000 1.138 247 F CA -1.173 56.726 58.000 -0.167 0.000 0.943 247 F CB 1.233 39.976 39.000 -0.429 0.000 1.304 247 F HN 0.490 nan 8.300 nan 0.000 0.445 248 N N 0.314 119.097 118.700 0.137 0.000 2.299 248 N HA 0.549 5.291 4.740 0.003 0.000 0.246 248 N C -0.095 175.403 175.510 -0.021 0.000 1.254 248 N CA 0.133 53.299 53.050 0.193 0.000 0.879 248 N CB 1.190 39.752 38.487 0.125 0.000 1.214 248 N HN 1.532 nan 8.380 nan 0.000 0.510 249 G N -1.023 107.532 108.800 -0.410 0.000 2.361 249 G HA2 0.474 4.436 3.960 0.003 0.000 0.331 249 G HA3 0.474 4.436 3.960 0.003 0.000 0.331 249 G C -0.244 174.142 174.900 -0.858 0.000 1.324 249 G CA -0.047 44.470 45.100 -0.972 0.000 0.984 249 G HN 1.035 nan 8.290 nan 0.000 0.586 250 A N -1.585 120.201 122.820 -1.723 0.000 2.798 250 A HA -0.037 4.285 4.320 0.003 0.000 0.282 250 A C 0.324 177.622 177.584 -0.476 0.000 1.464 250 A CA 2.115 53.471 52.037 -1.134 0.000 0.844 250 A CB -1.817 16.798 19.000 -0.642 0.000 1.006 250 A HN 2.313 nan 8.150 nan 0.000 0.577 251 F N 0.518 120.102 119.950 -0.611 0.000 2.427 251 F HA 0.644 5.173 4.527 0.003 0.000 0.346 251 F C -0.200 175.350 175.800 -0.418 0.000 1.120 251 F CA -1.931 55.754 58.000 -0.524 0.000 1.033 251 F CB 0.836 39.342 39.000 -0.823 0.000 1.126 251 F HN 0.127 nan 8.300 nan 0.000 0.462 252 I N 6.482 126.459 120.570 -0.988 0.000 2.306 252 I HA 0.345 4.517 4.170 0.003 0.000 0.288 252 I C 0.308 175.759 176.117 -1.109 0.000 1.036 252 I CA -0.554 60.282 61.300 -0.773 0.000 1.221 252 I CB 0.318 38.041 38.000 -0.462 0.000 1.385 252 I HN 0.685 nan 8.210 nan 0.000 0.472 253 A N 10.097 132.398 122.820 -0.866 0.000 2.354 253 A HA 0.682 5.004 4.320 0.003 0.000 0.269 253 A C -2.317 175.152 177.584 -0.191 0.000 1.109 253 A CA -1.217 50.423 52.037 -0.662 0.000 0.800 253 A CB 0.059 18.927 19.000 -0.221 0.000 1.045 253 A HN 0.449 nan 8.150 nan 0.000 0.489 254 P HA 0.159 nan 4.420 nan 0.000 0.280 254 P C -0.472 176.915 177.300 0.146 0.000 1.244 254 P CA 0.195 63.322 63.100 0.044 0.000 0.784 254 P CB 1.558 33.301 31.700 0.072 0.000 0.913 255 D N 2.610 123.071 120.400 0.102 0.000 2.323 255 D HA 0.051 4.693 4.640 0.003 0.000 0.218 255 D C 0.281 176.585 176.300 0.007 0.000 0.973 255 D CA 0.788 54.857 54.000 0.114 0.000 0.890 255 D CB 0.579 41.460 40.800 0.135 0.000 1.011 255 D HN 0.253 nan 8.370 nan 0.000 0.499 256 R N -0.748 119.740 120.500 -0.020 0.000 2.807 256 R HA 0.570 4.912 4.340 0.003 0.000 0.276 256 R C -0.879 175.355 176.300 -0.109 0.000 0.979 256 R CA -0.654 55.410 56.100 -0.059 0.000 0.928 256 R CB 2.149 32.440 30.300 -0.014 0.000 1.191 256 R HN -0.098 nan 8.270 nan 0.000 0.471 257 T N -0.396 114.065 114.554 -0.156 0.000 2.942 257 T HA 0.507 4.859 4.350 0.003 0.000 0.289 257 T C -0.563 173.976 174.700 -0.267 0.000 1.044 257 T CA -0.440 61.517 62.100 -0.239 0.000 1.023 257 T CB 1.436 70.081 68.868 -0.372 0.000 1.123 257 T HN 0.434 nan 8.240 nan 0.000 0.512 258 S N 1.283 116.737 115.700 -0.409 0.000 2.593 258 S HA 0.791 5.263 4.470 0.003 0.000 0.297 258 S C -1.388 172.728 174.600 -0.807 0.000 1.112 258 S CA -0.446 57.511 58.200 -0.404 0.000 1.043 258 S CB 0.528 63.553 63.200 -0.292 0.000 1.054 258 S HN 0.546 nan 8.310 nan 0.000 0.516 259 F N 1.220 120.974 119.950 -0.327 0.000 2.565 259 F HA 0.574 5.103 4.527 0.003 0.000 0.313 259 F C -0.592 175.011 175.800 -0.328 0.000 1.091 259 F CA -0.950 56.812 58.000 -0.395 0.000 0.915 259 F CB 1.086 39.976 39.000 -0.183 0.000 1.208 259 F HN 0.393 nan 8.300 nan 0.000 0.453 260 F N 1.550 121.563 119.950 0.106 0.000 2.370 260 F HA 0.617 5.146 4.527 0.003 0.000 0.324 260 F C 0.695 176.501 175.800 0.009 0.000 1.116 260 F CA -1.044 56.957 58.000 0.003 0.000 1.123 260 F CB 0.638 39.629 39.000 -0.014 0.000 1.238 260 F HN 0.298 nan 8.300 nan 0.000 0.536 264 E N 0.282 120.481 120.200 -0.002 0.000 2.222 264 E HA 0.626 4.978 4.350 0.003 0.000 0.267 264 E C -0.789 175.805 176.600 -0.010 0.000 0.884 264 E CA -0.370 56.024 56.400 -0.011 0.000 0.764 264 E CB 1.982 31.683 29.700 0.001 0.000 1.169 264 E HN 0.770 nan 8.360 nan 0.000 0.413 265 S N 3.007 118.694 115.700 -0.021 0.000 2.615 265 S HA 0.547 5.019 4.470 0.003 0.000 0.269 265 S C -1.248 173.342 174.600 -0.017 0.000 1.161 265 S CA -0.951 57.241 58.200 -0.013 0.000 0.817 265 S CB 0.789 63.983 63.200 -0.011 0.000 1.131 265 S HN 0.402 nan 8.310 nan 0.000 0.467 266 L N 0.761 121.975 121.223 -0.014 0.000 2.334 266 L HA 0.808 5.150 4.340 0.003 0.000 0.276 266 L C 0.397 177.232 176.870 -0.058 0.000 1.014 266 L CA -0.765 54.067 54.840 -0.014 0.000 0.815 266 L CB 2.096 44.177 42.059 0.037 0.000 1.268 266 L HN 1.018 nan 8.230 nan 0.000 0.428 267 G N 1.756 110.523 108.800 -0.056 0.000 2.478 267 G HA2 0.618 4.580 3.960 0.003 0.000 0.317 267 G HA3 0.618 4.580 3.960 0.003 0.000 0.317 267 G C -1.078 173.777 174.900 -0.076 0.000 1.259 267 G CA -0.294 44.756 45.100 -0.084 0.000 0.933 267 G HN 0.281 nan 8.290 nan 0.000 0.478 268 V N 1.995 121.841 119.914 -0.114 0.000 2.680 268 V HA 0.457 4.579 4.120 0.003 0.000 0.309 268 V C -0.263 175.771 176.094 -0.100 0.000 1.052 268 V CA -0.941 61.305 62.300 -0.090 0.000 0.908 268 V CB 1.850 33.592 31.823 -0.136 0.000 1.001 268 V HN 0.752 nan 8.190 nan 0.000 0.431 269 Q N 2.206 121.965 119.800 -0.068 0.000 2.340 269 Q HA 0.701 5.043 4.340 0.003 0.000 0.259 269 Q C -0.476 175.483 176.000 -0.067 0.000 0.964 269 Q CA -0.041 55.718 55.803 -0.074 0.000 0.900 269 Q CB 1.805 30.508 28.738 -0.058 0.000 1.228 269 Q HN 0.806 nan 8.270 nan 0.000 0.449 270 S N 1.381 117.031 115.700 -0.084 0.000 2.588 270 S HA 0.277 4.749 4.470 0.003 0.000 0.269 270 S C -1.090 173.463 174.600 -0.080 0.000 1.157 270 S CA -0.593 57.557 58.200 -0.083 0.000 0.824 270 S CB 1.313 64.454 63.200 -0.099 0.000 1.126 270 S HN 0.624 nan 8.310 nan 0.000 0.464 271 D N 1.066 121.424 120.400 -0.069 0.000 2.469 271 D HA 0.263 4.905 4.640 0.003 0.000 0.213 271 D C 0.509 176.776 176.300 -0.054 0.000 1.135 271 D CA 0.093 54.059 54.000 -0.058 0.000 0.834 271 D CB 0.870 41.643 40.800 -0.045 0.000 1.009 271 D HN 0.608 nan 8.370 nan 0.000 0.507 272 A N 2.577 125.359 122.820 -0.064 0.000 2.477 272 A HA 0.358 4.680 4.320 0.003 0.000 0.246 272 A C -2.241 175.314 177.584 -0.047 0.000 1.078 272 A CA -0.674 51.331 52.037 -0.054 0.000 0.770 272 A CB -0.001 18.959 19.000 -0.067 0.000 1.011 272 A HN -0.114 nan 8.150 nan 0.000 0.494 273 P HA 0.240 nan 4.420 nan 0.000 0.272 273 P C -0.530 176.755 177.300 -0.025 0.000 1.223 273 P CA -0.129 62.955 63.100 -0.028 0.000 0.784 273 P CB 0.365 32.054 31.700 -0.017 0.000 0.923 274 L N 1.569 122.775 121.223 -0.027 0.000 2.417 274 L HA 0.404 4.746 4.340 0.003 0.000 0.268 274 L C 0.719 177.587 176.870 -0.003 0.000 1.158 274 L CA 0.235 55.062 54.840 -0.022 0.000 0.819 274 L CB 0.192 42.231 42.059 -0.033 0.000 1.112 274 L HN 0.388 nan 8.230 nan 0.000 0.458 275 D N -0.458 119.949 120.400 0.012 0.000 2.732 275 D HA 0.230 4.872 4.640 0.003 0.000 0.292 275 D C 0.391 176.707 176.300 0.027 0.000 1.135 275 D CA 0.429 54.440 54.000 0.019 0.000 1.071 275 D CB 1.777 42.592 40.800 0.025 0.000 1.457 275 D HN 0.567 nan 8.370 nan 0.000 0.547 276 S N -1.794 113.920 115.700 0.024 0.000 3.123 276 S HA -0.257 4.215 4.470 0.003 0.000 0.330 276 S C 0.453 175.068 174.600 0.024 0.000 1.248 276 S CA 1.247 59.460 58.200 0.021 0.000 1.000 276 S CB -3.063 60.147 63.200 0.016 0.000 1.049 276 S HN 1.000 nan 8.310 nan 0.000 0.658 277 c N -0.815 117.805 118.600 0.034 0.000 2.888 277 c HA 0.867 5.439 4.570 0.003 0.000 0.308 277 c C -0.266 173.854 174.090 0.050 0.000 1.213 277 c CA -1.220 55.131 56.329 0.035 0.000 1.461 277 c CB 1.468 43.998 42.510 0.034 0.000 1.934 277 c HN 0.716 nan 8.230 nan 0.000 0.474 278 R N 1.051 121.574 120.500 0.038 0.000 2.407 278 R HA 0.708 5.050 4.340 0.003 0.000 0.303 278 R C -0.080 176.232 176.300 0.020 0.000 0.981 278 R CA 0.213 56.340 56.100 0.045 0.000 0.905 278 R CB 1.437 31.754 30.300 0.029 0.000 1.099 278 R HN 1.291 nan 8.270 nan 0.000 0.459 279 G N 1.561 110.377 108.800 0.027 0.000 2.733 279 G HA2 0.241 4.203 3.960 0.003 0.000 0.297 279 G HA3 0.241 4.203 3.960 0.003 0.000 0.297 279 G C -0.998 173.764 174.900 -0.230 0.000 1.422 279 G CA -0.529 44.484 45.100 -0.146 0.000 0.942 279 G HN 0.651 nan 8.290 nan 0.000 0.510 280 D N -0.392 119.802 120.400 -0.343 0.000 2.469 280 D HA 0.148 4.790 4.640 0.003 0.000 0.213 280 D C -0.064 175.998 176.300 -0.396 0.000 1.135 280 D CA 0.196 54.055 54.000 -0.236 0.000 0.834 280 D CB 1.126 41.873 40.800 -0.088 0.000 1.009 280 D HN 0.340 nan 8.370 nan 0.000 0.507 281 c N 1.212 119.387 118.600 -0.708 0.000 2.364 281 c HA 0.678 5.250 4.570 0.003 0.000 0.324 281 c C -1.363 172.324 174.090 -0.672 0.000 1.234 281 c CA -0.594 55.450 56.329 -0.475 0.000 1.417 281 c CB -0.945 41.433 42.510 -0.220 0.000 2.101 281 c HN -0.056 nan 8.230 nan 0.000 0.466 282 F N 4.577 124.578 119.950 0.086 0.000 2.577 282 F HA 0.724 5.253 4.527 0.004 0.000 0.318 282 F C 0.347 176.242 175.800 0.159 0.000 1.065 282 F CA -0.287 57.769 58.000 0.093 0.000 0.929 282 F CB 1.575 40.584 39.000 0.016 0.000 1.237 282 F HN 0.844 nan 8.300 nan 0.000 0.468 283 H N -3.099 116.078 119.070 0.178 0.000 2.933 283 H HA 0.397 4.955 4.556 0.003 0.000 0.310 283 H C 0.384 175.749 175.328 0.062 0.000 1.351 283 H CA -0.476 55.621 56.048 0.083 0.000 1.137 283 H CB 0.858 30.643 29.762 0.039 0.000 1.853 283 H HN 0.364 nan 8.280 nan 0.000 0.539 284 S N -0.746 114.957 115.700 0.005 0.000 2.400 284 S HA -0.107 4.365 4.470 0.003 0.000 0.232 284 S C 1.896 176.392 174.600 -0.173 0.000 1.025 284 S CA 0.925 59.086 58.200 -0.065 0.000 0.993 284 S CB -0.899 62.305 63.200 0.005 0.000 0.808 284 S HN 0.835 nan 8.310 nan 0.000 0.478 285 G N 0.206 108.819 108.800 -0.313 0.000 2.920 285 G HA2 0.507 4.469 3.960 0.003 0.000 0.208 285 G HA3 0.507 4.469 3.960 0.003 0.000 0.208 285 G C 0.744 175.382 174.900 -0.437 0.000 1.159 285 G CA 0.198 45.142 45.100 -0.260 0.000 0.784 285 G HN 1.127 nan 8.290 nan 0.000 0.535 286 G N -1.045 107.313 108.800 -0.735 0.000 2.178 286 G HA2 0.132 4.094 3.960 0.003 0.000 0.147 286 G HA3 0.132 4.094 3.960 0.003 0.000 0.147 286 G C -0.620 174.173 174.900 -0.177 0.000 1.245 286 G CA -0.034 44.879 45.100 -0.311 0.000 1.275 286 G HN 0.590 nan 8.290 nan 0.000 0.491 287 T N 0.855 115.433 114.554 0.039 0.000 2.876 287 T HA 0.674 5.026 4.350 0.003 0.000 0.289 287 T C -0.349 174.410 174.700 0.098 0.000 1.014 287 T CA -0.243 61.906 62.100 0.081 0.000 0.986 287 T CB 1.727 70.627 68.868 0.054 0.000 1.021 287 T HN 0.596 nan 8.240 nan 0.000 0.458 288 I N 2.573 123.153 120.570 0.018 0.000 2.328 288 I HA 0.401 4.573 4.170 0.003 0.000 0.287 288 I C -0.571 175.497 176.117 -0.081 0.000 1.012 288 I CA -0.901 60.392 61.300 -0.012 0.000 1.195 288 I CB 1.343 39.324 38.000 -0.033 0.000 1.350 288 I HN 0.243 nan 8.210 nan 0.000 0.464 289 V N 5.397 125.281 119.914 -0.050 0.000 2.311 289 V HA 0.528 4.650 4.120 0.003 0.000 0.275 289 V C -0.018 176.051 176.094 -0.041 0.000 1.022 289 V CA -0.072 62.194 62.300 -0.058 0.000 0.830 289 V CB 1.089 32.889 31.823 -0.039 0.000 1.012 289 V HN 0.809 nan 8.190 nan 0.000 0.452 290 S N 2.803 118.472 115.700 -0.051 0.000 2.567 290 S HA 0.481 4.953 4.470 0.003 0.000 0.270 290 S C 0.376 174.943 174.600 -0.054 0.000 1.152 290 S CA 0.174 58.347 58.200 -0.044 0.000 0.835 290 S CB 2.206 65.381 63.200 -0.041 0.000 1.115 290 S HN 0.854 nan 8.310 nan 0.000 0.459 291 S N 2.058 117.727 115.700 -0.051 0.000 2.629 291 S HA 0.415 4.887 4.470 0.003 0.000 0.236 291 S C 0.242 174.794 174.600 -0.080 0.000 1.010 291 S CA -0.426 57.738 58.200 -0.061 0.000 0.981 291 S CB -0.453 62.718 63.200 -0.048 0.000 0.919 291 S HN 0.564 nan 8.310 nan 0.000 0.514 292 L N 2.490 123.667 121.223 -0.077 0.000 2.439 292 L HA 0.298 4.640 4.340 0.003 0.000 0.269 292 L C -1.110 175.647 176.870 -0.188 0.000 1.179 292 L CA -1.784 52.996 54.840 -0.100 0.000 0.828 292 L CB 0.285 42.316 42.059 -0.048 0.000 1.106 292 L HN 0.027 nan 8.230 nan 0.000 0.467 293 P HA -0.053 nan 4.420 nan 0.000 0.225 293 P C -0.178 176.628 177.300 -0.824 0.000 1.156 293 P CA 1.171 63.862 63.100 -0.682 0.000 0.787 293 P CB 0.210 31.282 31.700 -1.047 0.000 0.802 294 F N -0.110 119.818 119.950 -0.038 0.000 2.577 294 F HA 0.507 5.036 4.527 0.003 0.000 0.318 294 F C 0.230 175.994 175.800 -0.059 0.000 1.065 294 F CA -1.131 56.837 58.000 -0.053 0.000 0.929 294 F CB 1.790 40.748 39.000 -0.071 0.000 1.237 294 F HN -0.279 nan 8.300 nan 0.000 0.468 295 Q N 0.192 120.071 119.800 0.130 0.000 2.416 295 Q HA 0.356 4.698 4.340 0.003 0.000 0.281 295 Q C -1.476 174.500 176.000 -0.039 0.000 1.067 295 Q CA -0.863 54.966 55.803 0.044 0.000 0.809 295 Q CB 2.002 30.765 28.738 0.040 0.000 1.418 295 Q HN 0.646 nan 8.270 nan 0.000 0.411 296 N N 1.275 119.951 118.700 -0.039 0.000 2.299 296 N HA 0.226 4.968 4.740 0.003 0.000 0.246 296 N C -0.134 175.443 175.510 0.112 0.000 1.254 296 N CA 0.164 53.160 53.050 -0.089 0.000 0.879 296 N CB 0.454 38.868 38.487 -0.120 0.000 1.214 296 N HN 0.786 nan 8.380 nan 0.000 0.510 297 I N -0.067 120.567 120.570 0.107 0.000 2.339 297 I HA 0.047 4.219 4.170 0.003 0.000 0.245 297 I C 0.427 176.545 176.117 0.001 0.000 1.096 297 I CA 0.583 61.897 61.300 0.023 0.000 1.408 297 I CB 0.123 38.064 38.000 -0.100 0.000 1.092 297 I HN 0.081 nan 8.210 nan 0.000 0.423 298 N N -0.696 117.981 118.700 -0.037 0.000 2.452 298 N HA 0.063 4.805 4.740 0.003 0.000 0.277 298 N C 0.268 175.550 175.510 -0.379 0.000 1.078 298 N CA 0.160 53.086 53.050 -0.207 0.000 0.947 298 N CB 1.726 40.028 38.487 -0.309 0.000 1.655 298 N HN -0.023 nan 8.380 nan 0.000 0.490 299 S N 2.140 117.375 115.700 -0.776 0.000 2.496 299 S HA 0.164 4.636 4.470 0.003 0.000 0.224 299 S C 0.477 174.885 174.600 -0.320 0.000 0.996 299 S CA 0.353 58.023 58.200 -0.884 0.000 0.927 299 S CB 0.167 62.713 63.200 -1.091 0.000 0.774 299 S HN 0.482 nan 8.310 nan 0.000 0.524 300 R N 2.505 122.884 120.500 -0.201 0.000 2.215 300 R HA 0.450 4.792 4.340 0.003 0.000 0.337 300 R C -0.528 175.768 176.300 -0.006 0.000 1.010 300 R CA 0.014 56.068 56.100 -0.076 0.000 0.871 300 R CB 1.278 31.549 30.300 -0.048 0.000 1.134 300 R HN 0.535 nan 8.270 nan 0.000 0.477 301 T N -1.724 112.837 114.554 0.011 0.000 2.901 301 T HA 0.583 4.935 4.350 0.003 0.000 0.293 301 T C -0.885 173.857 174.700 0.070 0.000 1.084 301 T CA -0.853 61.285 62.100 0.064 0.000 1.008 301 T CB 2.045 70.933 68.868 0.034 0.000 1.170 301 T HN 0.218 nan 8.240 nan 0.000 0.509 302 V N 0.789 120.772 119.914 0.114 0.000 2.686 302 V HA 0.792 4.914 4.120 0.003 0.000 0.306 302 V C 0.351 176.535 176.094 0.149 0.000 1.065 302 V CA 1.124 63.494 62.300 0.116 0.000 0.894 302 V CB 0.838 32.730 31.823 0.114 0.000 1.004 302 V HN 1.989 nan 8.190 nan 0.000 0.424 303 G N 6.011 114.872 108.800 0.102 0.000 2.384 303 G HA2 -0.098 3.864 3.960 0.003 0.000 0.200 303 G HA3 -0.098 3.864 3.960 0.003 0.000 0.200 303 G C -0.738 174.180 174.900 0.029 0.000 1.205 303 G CA -0.187 44.967 45.100 0.090 0.000 1.116 303 G HN 0.899 nan 8.290 nan 0.000 0.547 304 K N 0.351 120.748 120.400 -0.005 0.000 2.299 304 K HA 0.594 4.916 4.320 0.003 0.000 0.268 304 K C -0.625 175.945 176.600 -0.049 0.000 1.075 304 K CA -0.313 55.960 56.287 -0.023 0.000 0.936 304 K CB 0.857 33.343 32.500 -0.025 0.000 1.228 304 K HN 0.615 nan 8.250 nan 0.000 0.454 305 c N 3.179 121.759 118.600 -0.033 0.000 2.614 305 c HA 0.519 5.091 4.570 0.003 0.000 0.320 305 c C -2.140 171.931 174.090 -0.033 0.000 1.200 305 c CA -1.857 54.450 56.329 -0.036 0.000 1.700 305 c CB 1.105 43.607 42.510 -0.013 0.000 2.275 305 c HN 0.634 nan 8.230 nan 0.000 0.492 306 P HA 0.290 nan 4.420 nan 0.000 0.269 306 P C -0.569 176.751 177.300 0.033 0.000 1.215 306 P CA -0.200 62.871 63.100 -0.048 0.000 0.780 306 P CB 0.422 32.093 31.700 -0.048 0.000 0.898 307 R N 1.116 121.659 120.500 0.072 0.000 2.537 307 R HA 0.124 4.466 4.340 0.003 0.000 0.280 307 R C -0.218 176.227 176.300 0.242 0.000 1.058 307 R CA -0.038 56.175 56.100 0.188 0.000 1.057 307 R CB -0.397 30.066 30.300 0.272 0.000 0.973 307 R HN 0.454 nan 8.270 nan 0.000 0.438 308 Y N 4.036 124.384 120.300 0.081 0.000 2.465 308 Y HA 0.293 4.845 4.550 0.004 0.000 0.331 308 Y C -0.103 175.819 175.900 0.036 0.000 1.102 308 Y CA -0.187 57.940 58.100 0.045 0.000 1.358 308 Y CB 0.462 38.925 38.460 0.006 0.000 1.213 308 Y HN 0.356 nan 8.280 nan 0.000 0.525 309 V N 4.231 123.756 119.914 -0.647 0.000 3.001 309 V HA 0.461 4.583 4.120 0.003 0.000 0.314 309 V C 0.188 175.803 176.094 -0.798 0.000 1.099 309 V CA -0.809 61.151 62.300 -0.566 0.000 0.989 309 V CB 2.080 33.657 31.823 -0.410 0.000 1.040 309 V HN 0.805 nan 8.190 nan 0.000 0.434 310 K N 0.114 120.245 120.400 -0.448 0.000 2.400 310 K HA 0.185 4.507 4.320 0.003 0.000 0.194 310 K C 0.235 176.712 176.600 -0.205 0.000 1.033 310 K CA 0.034 56.146 56.287 -0.292 0.000 1.021 310 K CB 0.097 32.529 32.500 -0.112 0.000 0.808 310 K HN 0.752 nan 8.250 nan 0.000 0.505 311 Q N 1.707 121.379 119.800 -0.214 0.000 2.314 311 Q HA 0.143 4.485 4.340 0.003 0.000 0.258 311 Q C 0.327 176.250 176.000 -0.128 0.000 0.954 311 Q CA 0.030 55.744 55.803 -0.149 0.000 0.890 311 Q CB 1.588 30.235 28.738 -0.152 0.000 1.210 311 Q HN 0.084 nan 8.270 nan 0.000 0.410 312 K N 0.324 120.675 120.400 -0.081 0.000 2.296 312 K HA 0.052 4.374 4.320 0.003 0.000 0.200 312 K C 0.188 176.761 176.600 -0.044 0.000 1.048 312 K CA 0.551 56.805 56.287 -0.055 0.000 0.966 312 K CB 0.421 32.901 32.500 -0.034 0.000 0.754 312 K HN 0.456 nan 8.250 nan 0.000 0.466 313 S N 0.070 115.741 115.700 -0.048 0.000 2.563 313 S HA 0.434 4.906 4.470 0.003 0.000 0.279 313 S C -1.867 172.711 174.600 -0.038 0.000 1.155 313 S CA -0.866 57.315 58.200 -0.031 0.000 0.928 313 S CB 0.770 63.957 63.200 -0.021 0.000 1.107 313 S HN 0.073 nan 8.310 nan 0.000 0.462 314 L N 4.680 125.890 121.223 -0.022 0.000 2.471 314 L HA 0.498 4.840 4.340 0.003 0.000 0.263 314 L C -1.074 175.799 176.870 0.005 0.000 0.985 314 L CA -0.464 54.364 54.840 -0.021 0.000 0.868 314 L CB 1.479 43.514 42.059 -0.041 0.000 1.203 314 L HN 0.535 nan 8.230 nan 0.000 0.429 315 L N 3.822 125.044 121.223 -0.001 0.000 2.313 315 L HA 0.309 4.651 4.340 0.003 0.000 0.282 315 L C -0.229 176.646 176.870 0.009 0.000 1.092 315 L CA -0.257 54.586 54.840 0.005 0.000 0.831 315 L CB 1.265 43.323 42.059 -0.001 0.000 1.159 315 L HN 0.414 nan 8.230 nan 0.000 0.442 316 L N 4.508 125.740 121.223 0.016 0.000 2.265 316 L HA 0.526 4.868 4.340 0.003 0.000 0.288 316 L C 0.418 177.295 176.870 0.011 0.000 1.058 316 L CA 0.008 54.858 54.840 0.018 0.000 0.809 316 L CB 1.111 43.187 42.059 0.027 0.000 1.179 316 L HN 0.674 nan 8.230 nan 0.000 0.429 317 A N 3.014 125.839 122.820 0.008 0.000 2.520 317 A HA 0.399 4.721 4.320 0.003 0.000 0.245 317 A C 0.895 178.485 177.584 0.010 0.000 1.072 317 A CA 0.485 52.526 52.037 0.006 0.000 0.761 317 A CB -0.189 18.813 19.000 0.002 0.000 1.004 317 A HN 0.883 nan 8.150 nan 0.000 0.499 318 T N -0.043 114.518 114.554 0.013 0.000 3.132 318 T HA 0.533 4.885 4.350 0.003 0.000 0.274 318 T C 0.562 175.279 174.700 0.029 0.000 1.011 318 T CA 0.293 62.403 62.100 0.018 0.000 0.899 318 T CB 0.095 68.974 68.868 0.017 0.000 1.089 318 T HN 1.278 nan 8.240 nan 0.000 0.543 319 G N 1.571 110.389 108.800 0.030 0.000 2.727 319 G HA2 0.641 4.603 3.960 0.003 0.000 0.289 319 G HA3 0.641 4.603 3.960 0.003 0.000 0.289 319 G C -0.473 174.448 174.900 0.035 0.000 1.418 319 G CA -1.324 43.808 45.100 0.053 0.000 0.818 319 G HN 0.474 nan 8.290 nan 0.000 0.486 320 M N -0.163 119.470 119.600 0.055 0.000 2.103 320 M HA 0.557 5.038 4.480 0.003 0.000 0.291 320 M C 0.585 176.874 176.300 -0.019 0.000 1.216 320 M CA -0.483 54.820 55.300 0.006 0.000 1.132 320 M CB 0.608 33.204 32.600 -0.006 0.000 1.396 320 M HN 0.319 nan 8.290 nan 0.000 0.479 321 R N 2.407 122.880 120.500 -0.045 0.000 2.502 321 R HA 0.050 4.392 4.340 0.003 0.000 0.292 321 R C -1.127 175.158 176.300 -0.024 0.000 0.998 321 R CA 0.265 56.343 56.100 -0.037 0.000 1.056 321 R CB -0.341 29.932 30.300 -0.045 0.000 0.939 321 R HN 0.780 nan 8.270 nan 0.000 0.411 322 N N 2.851 121.544 118.700 -0.013 0.000 2.408 322 N HA 0.106 4.848 4.740 0.003 0.000 0.257 322 N C -1.303 174.222 175.510 0.026 0.000 1.064 322 N CA -0.219 52.829 53.050 -0.003 0.000 0.952 322 N CB 0.945 39.415 38.487 -0.028 0.000 1.093 322 N HN 0.221 nan 8.380 nan 0.000 0.490 323 V N 6.007 125.965 119.914 0.073 0.000 2.289 323 V HA 0.383 4.505 4.120 0.003 0.000 0.272 323 V C -1.833 174.287 176.094 0.043 0.000 1.026 323 V CA -1.324 61.020 62.300 0.074 0.000 0.807 323 V CB 0.676 32.577 31.823 0.131 0.000 1.044 323 V HN 0.671 nan 8.190 nan 0.000 0.443 324 P HA 0.229 nan 4.420 nan 0.000 0.274 324 P C -0.310 176.988 177.300 -0.004 0.000 1.256 324 P CA -0.339 62.760 63.100 -0.002 0.000 0.795 324 P CB 1.042 32.739 31.700 -0.006 0.000 1.038 325 E N 1.156 121.349 120.200 -0.012 0.000 2.351 325 E HA 0.040 4.392 4.350 0.003 0.000 0.266 325 E C -0.128 176.468 176.600 -0.007 0.000 1.031 325 E CA 0.170 56.563 56.400 -0.012 0.000 0.911 325 E CB 0.122 29.813 29.700 -0.015 0.000 0.986 325 E HN 0.147 nan 8.360 nan 0.000 0.446 326 K N 0.000 120.397 120.400 -0.005 0.000 2.780 326 K HA 0.000 4.322 4.320 0.003 0.000 0.191 326 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 326 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543