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 3bg1_1_A DATA FIRST_RESID 14 DATA SEQUENCE DMIHDAQMDY YGTRLATCSS DRSVKIFDVR NGGQILIADL RGHEGPVWQV DATA SEQUENCE AWAHPMYGNI LASCSYDRKV IIWREENGTW EKSHEHAGHD SSVNSVCWAP DATA SEQUENCE HDYGLILACG SSDGAISLLT YTGEGQWEVK KINNAHTIGC NAVSWAPAVV DATA SEQUENCE PXXXXXXPSG QKPNYIKRFA SGGCDNLIKL WKEEEDGQWK EEQKLEAHSD DATA SEQUENCE WVRDVAWAPS IGLPTSTIAS CSQDGRVFIW TCDDASSNTW SPKLLHKFND DATA SEQUENCE VVWHVSWSIT ANILAVSGGD NKVTLWKESV DGQWVCISDV N 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.289 176.300 -0.018 0.000 2.045 14 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 14 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 15 M N 1.742 121.333 119.600 -0.015 0.000 2.243 15 M HA 0.446 4.926 4.480 -0.000 0.000 0.324 15 M C -0.847 175.459 176.300 0.009 0.000 1.031 15 M CA -0.778 54.513 55.300 -0.015 0.000 0.949 15 M CB 1.876 34.463 32.600 -0.021 0.000 1.615 15 M HN 0.106 nan 8.290 nan 0.000 0.430 16 I N 2.766 123.336 120.570 -0.000 0.000 3.021 16 I HA 0.102 4.272 4.170 -0.000 0.000 0.303 16 I C 0.380 176.541 176.117 0.073 0.000 1.044 16 I CA 0.118 61.433 61.300 0.025 0.000 1.266 16 I CB 0.841 38.832 38.000 -0.016 0.000 1.447 16 I HN 0.876 nan 8.210 nan 0.000 0.593 17 H N 0.532 119.613 119.070 0.018 0.000 2.451 17 H HA 0.225 4.781 4.556 0.000 0.000 0.240 17 H C -0.237 175.103 175.328 0.021 0.000 1.071 17 H CA 0.311 56.402 56.048 0.072 0.000 1.477 17 H CB 0.728 30.608 29.762 0.196 0.000 1.376 17 H HN 0.588 nan 8.280 nan 0.000 0.549 18 D N 0.074 120.574 120.400 0.167 0.000 2.433 18 D HA 0.573 5.213 4.640 -0.000 0.000 0.236 18 D C -1.463 174.861 176.300 0.041 0.000 1.026 18 D CA -0.476 53.544 54.000 0.033 0.000 0.884 18 D CB 2.108 42.967 40.800 0.099 0.000 1.384 18 D HN 0.457 nan 8.370 nan 0.000 0.477 19 A N 2.821 125.648 122.820 0.012 0.000 2.456 19 A HA 0.441 4.761 4.320 -0.000 0.000 0.288 19 A C -1.206 176.422 177.584 0.074 0.000 1.042 19 A CA -0.682 51.380 52.037 0.042 0.000 0.738 19 A CB 1.557 20.550 19.000 -0.012 0.000 1.266 19 A HN 0.459 nan 8.150 nan 0.000 0.407 20 Q N 2.553 122.455 119.800 0.170 0.000 2.340 20 Q HA 0.642 4.982 4.340 -0.000 0.000 0.268 20 Q C -0.669 175.483 176.000 0.253 0.000 1.031 20 Q CA -0.837 55.093 55.803 0.211 0.000 0.804 20 Q CB 1.709 30.616 28.738 0.281 0.000 1.286 20 Q HN 0.862 nan 8.270 nan 0.000 0.448 21 M N 2.862 122.515 119.600 0.088 0.000 2.245 21 M HA 0.069 4.549 4.480 -0.000 0.000 0.330 21 M C -0.190 175.935 176.300 -0.293 0.000 1.098 21 M CA 0.331 55.598 55.300 -0.056 0.000 1.172 21 M CB 0.545 33.105 32.600 -0.067 0.000 1.467 21 M HN 0.633 nan 8.290 nan 0.000 0.454 22 D N 1.700 121.702 120.400 -0.664 0.000 2.358 22 D HA 0.049 4.689 4.640 -0.000 0.000 0.244 22 D C -1.103 174.940 176.300 -0.428 0.000 1.163 22 D CA -0.030 53.284 54.000 -1.144 0.000 0.945 22 D CB 0.382 40.377 40.800 -1.340 0.000 1.152 22 D HN 0.540 nan 8.370 nan 0.000 0.451 23 Y N 1.451 121.514 120.300 -0.395 0.000 2.335 23 Y HA 0.030 4.580 4.550 0.000 0.000 0.348 23 Y C 0.437 176.252 175.900 -0.141 0.000 1.280 23 Y CA 0.467 58.409 58.100 -0.263 0.000 1.504 23 Y CB 0.122 38.401 38.460 -0.302 0.000 1.366 23 Y HN 0.578 nan 8.280 nan 0.000 0.621 24 Y N 0.584 120.530 120.300 -0.591 0.000 4.469 24 Y HA -0.295 4.255 4.550 -0.000 0.000 0.220 24 Y C 1.419 177.175 175.900 -0.239 0.000 1.078 24 Y CA 0.865 58.764 58.100 -0.335 0.000 1.881 24 Y CB -1.647 36.753 38.460 -0.099 0.000 1.608 24 Y HN 1.011 nan 8.280 nan 0.000 0.634 25 G N 0.231 108.943 108.800 -0.146 0.000 2.385 25 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.284 25 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.284 25 G C 0.688 175.536 174.900 -0.087 0.000 0.899 25 G CA 1.058 46.084 45.100 -0.124 0.000 1.204 25 G HN 0.527 nan 8.290 nan 0.000 0.486 26 T N -0.863 113.625 114.554 -0.110 0.000 3.085 26 T HA 0.201 4.551 4.350 -0.000 0.000 0.241 26 T C 1.632 176.288 174.700 -0.074 0.000 0.988 26 T CA 0.711 62.767 62.100 -0.074 0.000 1.117 26 T CB 0.360 69.195 68.868 -0.056 0.000 0.978 26 T HN 0.443 nan 8.240 nan 0.000 0.454 27 R N 0.140 120.540 120.500 -0.166 0.000 2.730 27 R HA 0.792 5.132 4.340 -0.000 0.000 0.228 27 R C -1.277 175.006 176.300 -0.028 0.000 1.312 27 R CA -0.683 55.384 56.100 -0.055 0.000 1.093 27 R CB 0.471 30.788 30.300 0.028 0.000 1.583 27 R HN 0.081 nan 8.270 nan 0.000 0.535 28 L N 0.339 121.675 121.223 0.188 0.000 2.564 28 L HA 0.504 4.844 4.340 -0.000 0.000 0.259 28 L C -1.265 175.818 176.870 0.354 0.000 1.101 28 L CA -0.085 54.883 54.840 0.213 0.000 0.900 28 L CB 1.171 43.283 42.059 0.088 0.000 1.110 28 L HN 0.760 nan 8.230 nan 0.000 0.468 29 A N 2.080 125.223 122.820 0.537 0.000 2.425 29 A HA 0.791 5.111 4.320 -0.000 0.000 0.242 29 A C 0.065 177.756 177.584 0.179 0.000 1.077 29 A CA 0.332 52.538 52.037 0.281 0.000 0.781 29 A CB 0.365 19.395 19.000 0.051 0.000 1.020 29 A HN 0.601 nan 8.150 nan 0.000 0.494 30 T N -0.275 114.351 114.554 0.121 0.000 2.843 30 T HA 0.616 4.966 4.350 -0.000 0.000 0.302 30 T C -0.843 173.885 174.700 0.046 0.000 1.232 30 T CA 0.179 62.329 62.100 0.084 0.000 1.009 30 T CB 1.249 70.168 68.868 0.084 0.000 1.254 30 T HN 1.682 nan 8.240 nan 0.000 0.504 31 C N 0.621 119.945 119.300 0.040 0.000 3.090 31 C HA 0.949 5.409 4.460 -0.000 0.000 0.347 31 C C -0.341 174.667 174.990 0.029 0.000 1.147 31 C CA -0.896 58.131 59.018 0.015 0.000 1.305 31 C CB 0.672 28.410 27.740 -0.004 0.000 1.692 31 C HN 1.092 nan 8.230 nan 0.000 0.506 32 S N 0.972 116.671 115.700 -0.002 0.000 2.704 32 S HA 0.691 5.161 4.470 -0.000 0.000 0.296 32 S C 0.562 175.122 174.600 -0.066 0.000 1.138 32 S CA 0.144 58.346 58.200 0.002 0.000 0.875 32 S CB 1.303 64.507 63.200 0.006 0.000 1.151 32 S HN 1.953 nan 8.310 nan 0.000 0.500 33 S N -0.113 115.548 115.700 -0.066 0.000 2.584 33 S HA -0.092 4.378 4.470 -0.000 0.000 0.240 33 S C 0.787 175.320 174.600 -0.111 0.000 0.975 33 S CA 0.882 58.999 58.200 -0.138 0.000 0.949 33 S CB -0.920 62.229 63.200 -0.085 0.000 0.761 33 S HN 0.845 nan 8.310 nan 0.000 0.536 34 D N 1.212 121.569 120.400 -0.072 0.000 2.325 34 D HA 0.004 4.644 4.640 -0.000 0.000 0.225 34 D C 0.518 176.789 176.300 -0.048 0.000 1.096 34 D CA -0.337 53.632 54.000 -0.051 0.000 0.844 34 D CB -0.669 40.112 40.800 -0.032 0.000 0.925 34 D HN 0.477 nan 8.370 nan 0.000 0.513 35 R N -1.112 119.346 120.500 -0.070 0.000 3.770 35 R HA -0.119 4.221 4.340 -0.000 0.000 0.305 35 R C -0.619 175.686 176.300 0.008 0.000 1.184 35 R CA 0.709 56.791 56.100 -0.030 0.000 0.823 35 R CB -2.991 27.309 30.300 0.001 0.000 1.285 35 R HN 0.079 nan 8.270 nan 0.000 0.499 36 S N 0.491 116.177 115.700 -0.023 0.000 2.498 36 S HA 0.420 4.890 4.470 -0.000 0.000 0.317 36 S C 0.142 174.707 174.600 -0.058 0.000 1.090 36 S CA -0.744 57.432 58.200 -0.040 0.000 1.089 36 S CB 2.304 65.475 63.200 -0.049 0.000 0.997 36 S HN 0.132 nan 8.310 nan 0.000 0.470 37 V N 5.356 125.199 119.914 -0.118 0.000 2.258 37 V HA 0.197 4.317 4.120 -0.000 0.000 0.258 37 V C 0.036 175.962 176.094 -0.281 0.000 1.121 37 V CA -0.470 61.716 62.300 -0.190 0.000 0.942 37 V CB -0.283 31.371 31.823 -0.281 0.000 1.170 37 V HN 0.684 nan 8.190 nan 0.000 0.487 38 K N 5.272 125.590 120.400 -0.137 0.000 2.258 38 K HA 0.564 4.884 4.320 -0.000 0.000 0.284 38 K C -0.572 175.968 176.600 -0.099 0.000 1.051 38 K CA -0.331 55.857 56.287 -0.165 0.000 0.923 38 K CB 1.627 34.124 32.500 -0.004 0.000 1.046 38 K HN 0.446 nan 8.250 nan 0.000 0.474 39 I N 4.979 125.363 120.570 -0.309 0.000 2.337 39 I HA 0.225 4.395 4.170 -0.000 0.000 0.285 39 I C -0.516 175.524 176.117 -0.128 0.000 1.041 39 I CA -0.550 60.653 61.300 -0.161 0.000 1.199 39 I CB -0.029 37.724 38.000 -0.413 0.000 1.370 39 I HN 0.398 nan 8.210 nan 0.000 0.470 40 F N 3.718 123.650 119.950 -0.030 0.000 2.380 40 F HA 0.429 4.956 4.527 -0.000 0.000 0.319 40 F C 0.614 176.423 175.800 0.015 0.000 1.113 40 F CA -0.588 57.404 58.000 -0.013 0.000 1.056 40 F CB 0.593 39.586 39.000 -0.012 0.000 1.289 40 F HN 0.330 nan 8.300 nan 0.000 0.515 41 D N 0.011 120.545 120.400 0.223 0.000 2.649 41 D HA 0.430 5.070 4.640 -0.000 0.000 0.249 41 D C -1.390 174.972 176.300 0.103 0.000 1.112 41 D CA -0.275 53.801 54.000 0.126 0.000 0.850 41 D CB 2.063 42.913 40.800 0.082 0.000 1.399 41 D HN 0.207 nan 8.370 nan 0.000 0.503 42 V N 5.415 125.363 119.914 0.057 0.000 2.225 42 V HA 0.358 4.478 4.120 -0.000 0.000 0.264 42 V C 0.302 176.403 176.094 0.011 0.000 1.067 42 V CA -0.527 61.791 62.300 0.029 0.000 0.903 42 V CB 0.192 32.018 31.823 0.005 0.000 1.136 42 V HN 0.327 nan 8.190 nan 0.000 0.456 43 R N 3.843 124.352 120.500 0.015 0.000 2.215 43 R HA 0.444 4.784 4.340 -0.000 0.000 0.336 43 R C 0.195 176.498 176.300 0.004 0.000 0.996 43 R CA -0.279 55.824 56.100 0.006 0.000 0.847 43 R CB 0.552 30.857 30.300 0.007 0.000 1.127 43 R HN 0.668 nan 8.270 nan 0.000 0.465 44 N N 1.672 120.371 118.700 -0.002 0.000 3.002 44 N HA -0.152 4.588 4.740 -0.000 0.000 0.229 44 N C 0.699 176.207 175.510 -0.004 0.000 0.927 44 N CA 1.211 54.259 53.050 -0.003 0.000 0.980 44 N CB -0.986 37.500 38.487 -0.001 0.000 1.077 44 N HN 0.948 nan 8.380 nan 0.000 0.572 45 G N -1.184 107.613 108.800 -0.005 0.000 2.195 45 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.224 45 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.224 45 G C 0.280 175.177 174.900 -0.004 0.000 0.990 45 G CA 0.504 45.599 45.100 -0.009 0.000 0.639 45 G HN 0.925 nan 8.290 nan 0.000 0.514 46 G N 0.367 109.170 108.800 0.005 0.000 2.322 46 G HA2 0.567 4.527 3.960 -0.000 0.000 0.309 46 G HA3 0.567 4.527 3.960 -0.000 0.000 0.309 46 G C 0.044 174.965 174.900 0.034 0.000 1.121 46 G CA -0.278 44.830 45.100 0.015 0.000 0.886 46 G HN 0.444 nan 8.290 nan 0.000 0.447 47 Q N 0.756 120.582 119.800 0.043 0.000 2.314 47 Q HA 0.454 4.794 4.340 -0.000 0.000 0.258 47 Q C -0.467 175.629 176.000 0.161 0.000 0.954 47 Q CA 0.333 56.197 55.803 0.102 0.000 0.890 47 Q CB 1.755 30.524 28.738 0.051 0.000 1.210 47 Q HN 0.475 nan 8.270 nan 0.000 0.410 48 I N 3.376 124.076 120.570 0.217 0.000 2.586 48 I HA 0.072 4.242 4.170 -0.000 0.000 0.281 48 I C -0.773 175.359 176.117 0.025 0.000 1.145 48 I CA -0.783 60.588 61.300 0.118 0.000 1.073 48 I CB 1.338 39.372 38.000 0.056 0.000 1.238 48 I HN 0.474 nan 8.210 nan 0.000 0.461 49 L N 6.852 127.977 121.223 -0.163 0.000 2.517 49 L HA 0.105 4.445 4.340 -0.000 0.000 0.294 49 L C 0.378 177.068 176.870 -0.299 0.000 1.264 49 L CA 1.417 55.916 54.840 -0.568 0.000 0.839 49 L CB 0.272 41.952 42.059 -0.631 0.000 1.098 49 L HN 0.617 nan 8.230 nan 0.000 0.525 50 I N 1.382 121.752 120.570 -0.333 0.000 4.983 50 I HA 0.435 4.605 4.170 -0.000 0.000 0.346 50 I C 0.002 176.000 176.117 -0.199 0.000 1.261 50 I CA 0.417 61.608 61.300 -0.181 0.000 1.406 50 I CB 0.407 38.352 38.000 -0.091 0.000 1.529 50 I HN 0.708 nan 8.210 nan 0.000 0.524 51 A N 0.838 123.471 122.820 -0.311 0.000 2.586 51 A HA 0.382 4.702 4.320 -0.000 0.000 0.296 51 A C -1.949 175.423 177.584 -0.354 0.000 1.040 51 A CA -0.479 51.386 52.037 -0.286 0.000 0.701 51 A CB 1.169 19.993 19.000 -0.294 0.000 1.277 51 A HN 0.055 nan 8.150 nan 0.000 0.413 52 D N 2.956 123.186 120.400 -0.283 0.000 2.434 52 D HA 0.339 4.979 4.640 -0.000 0.000 0.275 52 D C -0.582 175.546 176.300 -0.287 0.000 1.172 52 D CA -0.167 53.669 54.000 -0.274 0.000 0.916 52 D CB 0.352 41.036 40.800 -0.192 0.000 1.041 52 D HN 0.531 nan 8.370 nan 0.000 0.501 53 L N 3.191 124.142 121.223 -0.454 0.000 2.600 53 L HA 0.275 4.615 4.340 -0.000 0.000 0.278 53 L C 1.060 177.704 176.870 -0.376 0.000 1.139 53 L CA 0.212 54.691 54.840 -0.601 0.000 0.933 53 L CB 0.051 41.262 42.059 -1.414 0.000 1.266 53 L HN 0.058 nan 8.230 nan 0.000 0.471 54 R N 1.963 122.370 120.500 -0.155 0.000 2.474 54 R HA 0.587 4.927 4.340 -0.000 0.000 0.295 54 R C 0.698 177.025 176.300 0.044 0.000 0.980 54 R CA 0.123 56.199 56.100 -0.041 0.000 0.934 54 R CB 1.740 32.016 30.300 -0.040 0.000 1.101 54 R HN 0.825 nan 8.270 nan 0.000 0.469 55 G N 1.692 110.504 108.800 0.020 0.000 4.665 55 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.219 55 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.219 55 G C -0.614 174.132 174.900 -0.257 0.000 0.664 55 G CA -0.459 44.598 45.100 -0.073 0.000 0.907 55 G HN 0.518 nan 8.290 nan 0.000 0.689 56 H N 0.766 119.850 119.070 0.023 0.000 2.459 56 H HA 0.350 4.906 4.556 -0.000 0.000 0.332 56 H C 0.379 175.676 175.328 -0.051 0.000 1.094 56 H CA -0.270 55.759 56.048 -0.032 0.000 1.224 56 H CB 2.004 31.736 29.762 -0.051 0.000 1.449 56 H HN 0.232 nan 8.280 nan 0.000 0.484 57 E N 1.883 122.113 120.200 0.049 0.000 2.418 57 E HA 0.048 4.398 4.350 -0.000 0.000 0.197 57 E C 0.860 177.468 176.600 0.012 0.000 1.026 57 E CA 0.239 56.643 56.400 0.006 0.000 0.862 57 E CB 0.521 30.206 29.700 -0.025 0.000 0.799 57 E HN 0.639 nan 8.360 nan 0.000 0.518 58 G N 1.439 110.246 108.800 0.012 0.000 2.680 58 G HA2 0.336 4.296 3.960 -0.000 0.000 0.290 58 G HA3 0.336 4.296 3.960 -0.000 0.000 0.290 58 G C -2.883 171.924 174.900 -0.155 0.000 1.355 58 G CA -1.486 43.616 45.100 0.003 0.000 0.903 58 G HN -0.239 nan 8.290 nan 0.000 0.474 59 P HA 0.082 nan 4.420 nan 0.000 0.266 59 P C 0.032 176.850 177.300 -0.803 0.000 1.193 59 P CA 0.037 62.819 63.100 -0.529 0.000 0.770 59 P CB 1.008 32.297 31.700 -0.685 0.000 0.836 60 V N 3.582 123.143 119.914 -0.588 0.000 2.607 60 V HA 0.092 4.212 4.120 -0.000 0.000 0.289 60 V C 1.178 176.979 176.094 -0.488 0.000 1.053 60 V CA 0.130 62.102 62.300 -0.548 0.000 0.996 60 V CB 0.661 32.312 31.823 -0.288 0.000 0.995 60 V HN 0.720 nan 8.190 nan 0.000 0.476 61 W N 1.280 122.461 121.300 -0.198 0.000 3.049 61 W HA 0.216 4.876 4.660 -0.000 0.000 0.286 61 W C 1.177 177.704 176.519 0.014 0.000 1.008 61 W CA -0.196 57.019 57.345 -0.218 0.000 1.886 61 W CB 0.200 29.562 29.460 -0.163 0.000 1.229 61 W HN 0.405 nan 8.180 nan 0.000 0.524 62 Q N -0.043 119.944 119.800 0.311 0.000 2.252 62 Q HA 0.573 4.913 4.340 -0.000 0.000 0.256 62 Q C -1.321 174.755 176.000 0.127 0.000 1.020 62 Q CA -0.574 55.365 55.803 0.227 0.000 0.913 62 Q CB 2.563 31.426 28.738 0.209 0.000 1.286 62 Q HN -0.179 nan 8.270 nan 0.000 0.480 63 V N 0.239 120.222 119.914 0.116 0.000 2.969 63 V HA 0.787 4.907 4.120 -0.000 0.000 0.304 63 V C -1.592 174.582 176.094 0.134 0.000 1.192 63 V CA -0.685 61.669 62.300 0.089 0.000 0.962 63 V CB 1.954 33.814 31.823 0.062 0.000 1.045 63 V HN 0.815 nan 8.190 nan 0.000 0.428 64 A N 2.970 125.878 122.820 0.148 0.000 2.455 64 A HA 0.830 5.150 4.320 -0.000 0.000 0.300 64 A C -1.868 175.996 177.584 0.466 0.000 1.040 64 A CA -0.525 51.702 52.037 0.316 0.000 0.697 64 A CB 1.115 20.294 19.000 0.299 0.000 1.265 64 A HN 0.754 nan 8.150 nan 0.000 0.407 65 W N 1.892 123.405 121.300 0.355 0.000 2.338 65 W HA 0.557 5.217 4.660 0.000 0.000 0.307 65 W C 0.697 177.190 176.519 -0.043 0.000 1.167 65 W CA 0.619 58.099 57.345 0.224 0.000 1.208 65 W CB 1.551 31.097 29.460 0.144 0.000 1.228 65 W HN 0.957 nan 8.180 nan 0.000 0.499 66 A N 2.864 125.554 122.820 -0.217 0.000 2.327 66 A HA 0.122 4.442 4.320 -0.000 0.000 0.255 66 A C -0.187 177.167 177.584 -0.382 0.000 1.099 66 A CA -0.363 51.063 52.037 -1.018 0.000 0.801 66 A CB 0.043 18.217 19.000 -1.376 0.000 1.062 66 A HN 0.662 nan 8.150 nan 0.000 0.496 67 H N 1.926 120.656 119.070 -0.567 0.000 2.819 67 H HA 0.135 4.691 4.556 0.000 0.000 0.303 67 H C -1.522 173.695 175.328 -0.184 0.000 1.058 67 H CA -1.594 54.226 56.048 -0.379 0.000 1.471 67 H CB 1.060 30.602 29.762 -0.367 0.000 1.480 67 H HN 0.319 nan 8.280 nan 0.000 0.517 68 P HA -0.271 nan 4.420 nan 0.000 0.220 68 P C 1.578 179.007 177.300 0.215 0.000 1.144 68 P CA 1.245 64.347 63.100 0.003 0.000 0.808 68 P CB -0.080 31.611 31.700 -0.014 0.000 0.763 69 M N -1.665 118.274 119.600 0.564 0.000 2.446 69 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 69 M C 0.331 176.714 176.300 0.139 0.000 1.066 69 M CA 1.616 57.111 55.300 0.326 0.000 1.087 69 M CB -0.270 32.422 32.600 0.153 0.000 1.406 69 M HN -0.172 nan 8.290 nan 0.000 0.459 70 Y N 0.515 120.823 120.300 0.014 0.000 2.751 70 Y HA 0.545 5.095 4.550 -0.000 0.000 0.289 70 Y C 1.105 176.982 175.900 -0.038 0.000 1.110 70 Y CA -0.247 57.828 58.100 -0.040 0.000 1.251 70 Y CB -0.496 37.893 38.460 -0.118 0.000 1.178 70 Y HN 0.442 nan 8.280 nan 0.000 0.540 71 G N 1.250 110.125 108.800 0.124 0.000 2.488 71 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.237 71 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.237 71 G C -0.420 174.536 174.900 0.094 0.000 1.209 71 G CA -0.475 44.665 45.100 0.068 0.000 0.929 71 G HN 0.404 nan 8.290 nan 0.000 0.578 72 N N 0.324 119.061 118.700 0.062 0.000 2.623 72 N HA 0.593 5.333 4.740 -0.000 0.000 0.256 72 N C -0.706 174.903 175.510 0.165 0.000 1.045 72 N CA -0.405 52.749 53.050 0.173 0.000 0.863 72 N CB 1.171 39.754 38.487 0.160 0.000 1.182 72 N HN 0.535 nan 8.380 nan 0.000 0.523 73 I N 1.715 122.419 120.570 0.222 0.000 2.740 73 I HA 0.557 4.727 4.170 -0.000 0.000 0.303 73 I C -1.025 175.207 176.117 0.192 0.000 1.044 73 I CA -1.058 60.361 61.300 0.197 0.000 1.064 73 I CB 2.061 40.081 38.000 0.033 0.000 1.249 73 I HN 0.243 nan 8.210 nan 0.000 0.433 74 L N 4.473 125.833 121.223 0.228 0.000 2.543 74 L HA 0.866 5.206 4.340 -0.000 0.000 0.265 74 L C -1.290 175.774 176.870 0.324 0.000 0.945 74 L CA -0.054 54.803 54.840 0.028 0.000 0.869 74 L CB 1.751 43.476 42.059 -0.557 0.000 1.294 74 L HN 0.721 nan 8.230 nan 0.000 0.405 75 A N 2.802 125.808 122.820 0.310 0.000 2.355 75 A HA 0.952 5.272 4.320 -0.000 0.000 0.324 75 A C -0.832 176.835 177.584 0.139 0.000 1.117 75 A CA 0.011 52.160 52.037 0.186 0.000 0.785 75 A CB 1.600 20.597 19.000 -0.004 0.000 1.254 75 A HN 0.996 nan 8.150 nan 0.000 0.453 76 S N -0.009 115.789 115.700 0.163 0.000 2.575 76 S HA 0.630 5.100 4.470 -0.000 0.000 0.278 76 S C -0.153 174.452 174.600 0.009 0.000 1.139 76 S CA -0.309 57.968 58.200 0.128 0.000 0.954 76 S CB 0.364 63.733 63.200 0.282 0.000 1.054 76 S HN 1.828 nan 8.310 nan 0.000 0.483 77 C N 0.820 120.071 119.300 -0.081 0.000 2.380 77 C HA 1.019 5.479 4.460 -0.000 0.000 0.393 77 C C 0.393 175.211 174.990 -0.288 0.000 1.284 77 C CA -0.293 58.647 59.018 -0.129 0.000 2.033 77 C CB 0.960 28.668 27.740 -0.053 0.000 2.165 77 C HN 1.250 nan 8.230 nan 0.000 0.540 78 S N -2.208 113.349 115.700 -0.239 0.000 2.655 78 S HA 0.373 4.843 4.470 -0.000 0.000 0.266 78 S C -0.635 173.881 174.600 -0.140 0.000 1.149 78 S CA -0.309 57.652 58.200 -0.398 0.000 0.818 78 S CB 0.553 63.337 63.200 -0.693 0.000 1.130 78 S HN 1.170 nan 8.310 nan 0.000 0.476 79 Y N 1.880 121.924 120.300 -0.425 0.000 2.583 79 Y HA 0.163 4.713 4.550 0.000 0.000 0.293 79 Y C 1.606 177.482 175.900 -0.040 0.000 1.157 79 Y CA 1.715 59.773 58.100 -0.070 0.000 1.315 79 Y CB -0.066 38.311 38.460 -0.138 0.000 1.021 79 Y HN 0.723 nan 8.280 nan 0.000 0.536 80 D N -0.253 120.051 120.400 -0.161 0.000 2.336 80 D HA -0.084 4.556 4.640 -0.000 0.000 0.229 80 D C 0.687 176.900 176.300 -0.144 0.000 1.061 80 D CA 0.357 54.260 54.000 -0.161 0.000 0.875 80 D CB -0.302 40.484 40.800 -0.023 0.000 0.904 80 D HN 0.448 nan 8.370 nan 0.000 0.525 81 R N -1.364 119.057 120.500 -0.131 0.000 3.977 81 R HA -0.176 4.164 4.340 -0.000 0.000 0.428 81 R C -0.113 176.136 176.300 -0.087 0.000 1.079 81 R CA 1.365 57.412 56.100 -0.089 0.000 1.269 81 R CB -1.799 28.438 30.300 -0.104 0.000 1.856 81 R HN 0.284 nan 8.270 nan 0.000 0.551 82 K N 0.430 120.790 120.400 -0.067 0.000 2.208 82 K HA 0.681 5.001 4.320 -0.000 0.000 0.247 82 K C -0.715 175.870 176.600 -0.026 0.000 0.953 82 K CA -0.798 55.444 56.287 -0.075 0.000 0.837 82 K CB 2.783 35.236 32.500 -0.078 0.000 1.131 82 K HN -0.173 nan 8.250 nan 0.000 0.431 83 V N 3.465 123.332 119.914 -0.077 0.000 2.656 83 V HA 0.499 4.619 4.120 -0.000 0.000 0.307 83 V C -0.872 175.116 176.094 -0.176 0.000 1.051 83 V CA -0.753 61.499 62.300 -0.080 0.000 0.893 83 V CB 1.721 33.455 31.823 -0.149 0.000 0.999 83 V HN 0.573 nan 8.190 nan 0.000 0.426 84 I N 5.561 126.020 120.570 -0.185 0.000 2.569 84 I HA 0.551 4.721 4.170 -0.000 0.000 0.296 84 I C -0.812 174.924 176.117 -0.635 0.000 1.028 84 I CA -0.599 60.364 61.300 -0.562 0.000 1.082 84 I CB 2.172 39.589 38.000 -0.971 0.000 1.264 84 I HN 0.358 nan 8.210 nan 0.000 0.429 85 I N 4.324 124.474 120.570 -0.700 0.000 2.382 85 I HA 0.258 4.428 4.170 -0.000 0.000 0.286 85 I C -1.457 174.443 176.117 -0.360 0.000 1.002 85 I CA -0.424 60.643 61.300 -0.389 0.000 1.135 85 I CB 1.017 38.866 38.000 -0.252 0.000 1.288 85 I HN 0.459 nan 8.210 nan 0.000 0.448 86 W N 6.069 127.430 121.300 0.102 0.000 2.294 86 W HA 0.643 5.303 4.660 0.000 0.000 0.314 86 W C 0.417 177.101 176.519 0.274 0.000 1.044 86 W CA -0.677 56.787 57.345 0.199 0.000 1.284 86 W CB 0.461 30.071 29.460 0.250 0.000 1.231 86 W HN 0.426 nan 8.180 nan 0.000 0.419 87 R N 1.697 122.374 120.500 0.294 0.000 2.584 87 R HA 0.488 4.828 4.340 -0.000 0.000 0.253 87 R C -0.579 175.535 176.300 -0.310 0.000 1.251 87 R CA -0.380 55.748 56.100 0.047 0.000 1.129 87 R CB 0.742 31.060 30.300 0.030 0.000 1.239 87 R HN 0.600 nan 8.270 nan 0.000 0.595 88 E N 0.049 119.957 120.200 -0.486 0.000 2.343 88 E HA 0.144 4.494 4.350 -0.000 0.000 0.286 88 E C -1.800 174.558 176.600 -0.402 0.000 0.915 88 E CA -0.315 55.593 56.400 -0.819 0.000 0.784 88 E CB 1.377 30.158 29.700 -1.532 0.000 1.251 88 E HN 0.603 nan 8.360 nan 0.000 0.407 89 E N 4.214 124.239 120.200 -0.292 0.000 2.873 89 E HA 0.273 4.623 4.350 -0.000 0.000 0.232 89 E C -0.581 175.945 176.600 -0.122 0.000 1.123 89 E CA -0.555 55.751 56.400 -0.156 0.000 0.809 89 E CB 0.683 30.331 29.700 -0.087 0.000 1.366 89 E HN 0.546 nan 8.360 nan 0.000 0.400 90 N N 1.411 120.039 118.700 -0.119 0.000 2.869 90 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 90 N C 0.618 176.093 175.510 -0.058 0.000 1.104 90 N CA 1.274 54.282 53.050 -0.070 0.000 0.760 90 N CB -0.889 37.572 38.487 -0.042 0.000 1.108 90 N HN 0.895 nan 8.380 nan 0.000 0.555 91 G N -2.096 106.642 108.800 -0.103 0.000 2.201 91 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.212 91 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.212 91 G C 0.178 175.062 174.900 -0.027 0.000 0.994 91 G CA 0.324 45.412 45.100 -0.019 0.000 0.644 91 G HN 0.407 nan 8.290 nan 0.000 0.508 92 T N 1.367 115.857 114.554 -0.106 0.000 3.474 92 T HA 0.277 4.627 4.350 -0.000 0.000 0.270 92 T C 0.061 174.706 174.700 -0.093 0.000 1.079 92 T CA -0.041 62.026 62.100 -0.054 0.000 1.110 92 T CB -0.435 68.402 68.868 -0.052 0.000 1.087 92 T HN 0.327 nan 8.240 nan 0.000 0.784 93 W N 3.431 124.756 121.300 0.040 0.000 1.836 93 W HA 0.243 4.903 4.660 -0.000 0.000 0.449 93 W C 0.744 177.326 176.519 0.105 0.000 0.787 93 W CA -0.731 56.648 57.345 0.056 0.000 1.729 93 W CB -0.087 29.367 29.460 -0.010 0.000 1.802 93 W HN 0.514 nan 8.180 nan 0.000 0.257 94 E N 1.560 121.925 120.200 0.275 0.000 2.232 94 E HA 0.249 4.599 4.350 -0.000 0.000 0.264 94 E C -0.239 176.549 176.600 0.314 0.000 0.973 94 E CA -1.243 55.317 56.400 0.267 0.000 0.849 94 E CB 1.467 31.251 29.700 0.140 0.000 1.198 94 E HN 0.089 nan 8.360 nan 0.000 0.407 95 K N 0.340 120.884 120.400 0.240 0.000 2.227 95 K HA 0.188 4.508 4.320 -0.000 0.000 0.280 95 K C 0.329 176.932 176.600 0.006 0.000 1.041 95 K CA -0.192 56.117 56.287 0.037 0.000 0.905 95 K CB 1.080 33.393 32.500 -0.311 0.000 1.068 95 K HN 0.512 nan 8.250 nan 0.000 0.470 96 S N 2.134 117.853 115.700 0.032 0.000 2.501 96 S HA -0.023 4.447 4.470 -0.000 0.000 0.220 96 S C 0.156 174.838 174.600 0.137 0.000 0.997 96 S CA 0.201 58.461 58.200 0.099 0.000 0.919 96 S CB -0.433 62.860 63.200 0.155 0.000 0.778 96 S HN 0.897 nan 8.310 nan 0.000 0.523 97 H N 0.030 119.020 119.070 -0.134 0.000 3.064 97 H HA 0.665 5.221 4.556 -0.000 0.000 0.352 97 H C -1.553 173.578 175.328 -0.328 0.000 1.260 97 H CA -0.621 55.300 56.048 -0.211 0.000 1.160 97 H CB 1.651 31.188 29.762 -0.375 0.000 1.879 97 H HN 0.231 nan 8.280 nan 0.000 0.544 98 E N 2.070 121.614 120.200 -1.095 0.000 2.393 98 E HA 0.286 4.636 4.350 -0.000 0.000 0.273 98 E C -1.766 174.338 176.600 -0.827 0.000 0.918 98 E CA -0.840 55.091 56.400 -0.782 0.000 0.773 98 E CB 1.812 31.218 29.700 -0.490 0.000 1.275 98 E HN 0.681 nan 8.360 nan 0.000 0.451 99 H N 1.631 120.383 119.070 -0.529 0.000 3.224 99 H HA 0.455 5.011 4.556 -0.000 0.000 0.331 99 H C -1.984 173.214 175.328 -0.217 0.000 1.002 99 H CA -0.109 55.748 56.048 -0.317 0.000 1.473 99 H CB 1.470 31.102 29.762 -0.216 0.000 1.830 99 H HN 0.511 nan 8.280 nan 0.000 0.485 100 A N 3.682 126.152 122.820 -0.584 0.000 3.154 100 A HA 0.337 4.657 4.320 -0.000 0.000 0.310 100 A C 1.370 178.693 177.584 -0.436 0.000 1.093 100 A CA 0.081 51.879 52.037 -0.398 0.000 1.006 100 A CB -0.430 18.425 19.000 -0.240 0.000 1.084 100 A HN 0.760 nan 8.150 nan 0.000 0.549 101 G N -0.744 107.625 108.800 -0.718 0.000 2.920 101 G HA2 0.139 4.099 3.960 -0.000 0.000 0.208 101 G HA3 0.139 4.099 3.960 -0.000 0.000 0.208 101 G C 0.480 175.527 174.900 0.246 0.000 1.159 101 G CA 0.188 45.169 45.100 -0.199 0.000 0.784 101 G HN 0.742 nan 8.290 nan 0.000 0.535 102 H N -0.669 118.351 119.070 -0.082 0.000 2.569 102 H HA 0.211 4.767 4.556 0.000 0.000 0.357 102 H C -0.000 175.291 175.328 -0.061 0.000 1.153 102 H CA -1.056 54.966 56.048 -0.043 0.000 1.193 102 H CB 2.424 32.173 29.762 -0.022 0.000 1.602 102 H HN -0.027 nan 8.280 nan 0.000 0.523 103 D N 0.737 121.174 120.400 0.061 0.000 2.213 103 D HA 0.003 4.643 4.640 -0.000 0.000 0.205 103 D C 0.278 176.576 176.300 -0.004 0.000 0.961 103 D CA 0.845 54.849 54.000 0.007 0.000 0.853 103 D CB 0.427 41.221 40.800 -0.010 0.000 0.967 103 D HN 0.204 nan 8.370 nan 0.000 0.496 104 S N -0.251 115.464 115.700 0.025 0.000 2.704 104 S HA 0.378 4.848 4.470 -0.000 0.000 0.305 104 S C 0.112 174.734 174.600 0.037 0.000 1.107 104 S CA -0.810 57.400 58.200 0.017 0.000 0.993 104 S CB 1.958 65.186 63.200 0.046 0.000 1.110 104 S HN 0.244 nan 8.310 nan 0.000 0.534 105 S N 0.191 115.922 115.700 0.051 0.000 2.549 105 S HA 0.089 4.559 4.470 -0.000 0.000 0.278 105 S C -0.231 174.476 174.600 0.178 0.000 1.344 105 S CA -0.461 57.835 58.200 0.160 0.000 1.025 105 S CB -0.131 63.411 63.200 0.570 0.000 0.851 105 S HN 0.445 nan 8.310 nan 0.000 0.530 106 V N 3.775 123.813 119.914 0.206 0.000 2.266 106 V HA 0.252 4.372 4.120 -0.000 0.000 0.271 106 V C 1.130 177.342 176.094 0.197 0.000 1.032 106 V CA -0.813 61.562 62.300 0.126 0.000 0.806 106 V CB 0.137 31.959 31.823 -0.001 0.000 1.052 106 V HN 0.951 nan 8.190 nan 0.000 0.449 107 N N 1.828 120.561 118.700 0.055 0.000 2.258 107 N HA -0.105 4.635 4.740 -0.000 0.000 0.187 107 N C 0.798 176.303 175.510 -0.009 0.000 1.012 107 N CA 1.214 54.199 53.050 -0.107 0.000 0.870 107 N CB 0.361 38.711 38.487 -0.228 0.000 0.977 107 N HN 0.600 nan 8.380 nan 0.000 0.434 108 S N -0.769 114.930 115.700 -0.002 0.000 2.567 108 S HA 0.533 5.003 4.470 -0.000 0.000 0.270 108 S C -1.388 173.182 174.600 -0.049 0.000 1.152 108 S CA -0.749 57.455 58.200 0.008 0.000 0.835 108 S CB 1.601 64.804 63.200 0.004 0.000 1.115 108 S HN -0.172 nan 8.310 nan 0.000 0.459 109 V N 1.001 120.889 119.914 -0.043 0.000 3.159 109 V HA 0.895 5.015 4.120 -0.000 0.000 0.308 109 V C -0.542 175.506 176.094 -0.077 0.000 1.190 109 V CA -0.612 61.610 62.300 -0.131 0.000 1.037 109 V CB 1.730 33.433 31.823 -0.200 0.000 1.060 109 V HN 1.173 nan 8.190 nan 0.000 0.437 110 C N 1.047 120.266 119.300 -0.135 0.000 3.289 110 C HA 0.624 5.084 4.460 -0.000 0.000 0.354 110 C C -2.230 172.729 174.990 -0.052 0.000 1.201 110 C CA -0.829 58.216 59.018 0.045 0.000 1.199 110 C CB 1.113 29.024 27.740 0.285 0.000 1.511 110 C HN 0.924 nan 8.230 nan 0.000 0.506 111 W N 2.861 124.169 121.300 0.013 0.000 2.570 111 W HA 0.644 5.304 4.660 -0.000 0.000 0.337 111 W C 0.367 176.351 176.519 -0.891 0.000 1.067 111 W CA -0.212 56.965 57.345 -0.280 0.000 1.229 111 W CB 1.388 30.731 29.460 -0.196 0.000 1.355 111 W HN 1.016 nan 8.180 nan 0.000 0.555 112 A N 3.771 125.907 122.820 -1.140 0.000 2.371 112 A HA 0.483 4.803 4.320 -0.000 0.000 0.257 112 A C -2.316 174.723 177.584 -0.909 0.000 1.089 112 A CA -1.339 49.505 52.037 -1.987 0.000 0.794 112 A CB -0.383 17.454 19.000 -1.938 0.000 1.029 112 A HN 0.409 nan 8.150 nan 0.000 0.488 113 P HA -0.112 nan 4.420 nan 0.000 0.259 113 P C 0.853 177.797 177.300 -0.593 0.000 1.163 113 P CA 0.633 63.366 63.100 -0.611 0.000 0.760 113 P CB 0.213 31.434 31.700 -0.797 0.000 0.762 114 H N 2.862 121.688 119.070 -0.407 0.000 2.523 114 H HA -0.232 4.324 4.556 0.000 0.000 0.296 114 H C 0.538 175.715 175.328 -0.252 0.000 1.106 114 H CA 1.823 57.655 56.048 -0.359 0.000 1.230 114 H CB -0.524 28.924 29.762 -0.524 0.000 1.359 114 H HN 0.400 nan 8.280 nan 0.000 0.552 115 D N 0.823 120.733 120.400 -0.817 0.000 2.162 115 D HA -0.092 4.548 4.640 -0.000 0.000 0.203 115 D C 2.170 178.387 176.300 -0.139 0.000 0.967 115 D CA 0.744 54.431 54.000 -0.522 0.000 0.840 115 D CB -0.583 39.837 40.800 -0.633 0.000 0.972 115 D HN 0.585 nan 8.370 nan 0.000 0.482 116 Y N 1.025 121.141 120.300 -0.307 0.000 2.315 116 Y HA -0.064 4.486 4.550 0.000 0.000 0.288 116 Y C 1.905 177.811 175.900 0.009 0.000 1.154 116 Y CA 0.244 58.283 58.100 -0.101 0.000 1.229 116 Y CB 0.233 38.645 38.460 -0.080 0.000 0.980 116 Y HN 0.065 nan 8.280 nan 0.000 0.540 117 G N 0.151 109.039 108.800 0.147 0.000 2.217 117 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.173 117 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.173 117 G C -1.683 173.337 174.900 0.200 0.000 1.324 117 G CA -0.474 44.765 45.100 0.232 0.000 1.225 117 G HN -0.012 nan 8.290 nan 0.000 0.494 118 L N 1.483 122.843 121.223 0.228 0.000 2.581 118 L HA 0.726 5.066 4.340 -0.000 0.000 0.241 118 L C -0.416 176.633 176.870 0.298 0.000 1.265 118 L CA -0.488 54.364 54.840 0.020 0.000 0.954 118 L CB 0.103 42.193 42.059 0.052 0.000 1.269 118 L HN 0.439 nan 8.230 nan 0.000 0.475 119 I N 2.235 122.945 120.570 0.232 0.000 2.392 119 I HA 0.363 4.533 4.170 -0.000 0.000 0.295 119 I C -0.810 175.433 176.117 0.209 0.000 0.985 119 I CA -0.790 60.668 61.300 0.264 0.000 1.221 119 I CB 1.887 40.013 38.000 0.211 0.000 1.366 119 I HN 0.285 nan 8.210 nan 0.000 0.467 120 L N 6.158 127.438 121.223 0.094 0.000 2.362 120 L HA 0.768 5.108 4.340 -0.000 0.000 0.275 120 L C -0.443 176.318 176.870 -0.182 0.000 0.998 120 L CA -0.174 54.492 54.840 -0.290 0.000 0.820 120 L CB 1.551 43.136 42.059 -0.790 0.000 1.270 120 L HN 0.681 nan 8.230 nan 0.000 0.415 121 A N 4.260 127.011 122.820 -0.116 0.000 2.304 121 A HA 0.737 5.057 4.320 -0.000 0.000 0.323 121 A C -0.988 176.412 177.584 -0.308 0.000 1.195 121 A CA -0.427 51.447 52.037 -0.271 0.000 0.826 121 A CB 0.626 19.352 19.000 -0.457 0.000 1.184 121 A HN 0.770 nan 8.150 nan 0.000 0.496 122 C N 1.713 120.823 119.300 -0.316 0.000 2.431 122 C HA 0.771 5.231 4.460 -0.000 0.000 0.321 122 C C 0.714 175.609 174.990 -0.158 0.000 1.202 122 C CA -0.773 58.095 59.018 -0.249 0.000 1.398 122 C CB 1.052 28.610 27.740 -0.303 0.000 2.047 122 C HN 1.079 nan 8.230 nan 0.000 0.465 123 G N 2.143 110.873 108.800 -0.117 0.000 2.370 123 G HA2 0.564 4.524 3.960 -0.000 0.000 0.317 123 G HA3 0.564 4.524 3.960 -0.000 0.000 0.317 123 G C -0.019 174.893 174.900 0.020 0.000 1.162 123 G CA 0.027 45.099 45.100 -0.048 0.000 0.922 123 G HN 0.937 nan 8.290 nan 0.000 0.454 124 S N 0.887 116.681 115.700 0.157 0.000 2.666 124 S HA 0.467 4.937 4.470 -0.000 0.000 0.279 124 S C 1.385 176.007 174.600 0.037 0.000 1.149 124 S CA 0.327 58.634 58.200 0.179 0.000 1.020 124 S CB 1.595 65.057 63.200 0.436 0.000 1.127 124 S HN 0.587 nan 8.310 nan 0.000 0.537 125 S N -0.520 115.205 115.700 0.042 0.000 2.524 125 S HA 0.095 4.565 4.470 -0.000 0.000 0.215 125 S C 0.776 175.369 174.600 -0.012 0.000 0.986 125 S CA 0.529 58.720 58.200 -0.014 0.000 0.911 125 S CB -0.786 62.441 63.200 0.045 0.000 0.805 125 S HN 0.802 nan 8.310 nan 0.000 0.501 126 D N 0.247 120.648 120.400 0.002 0.000 2.355 126 D HA 0.249 4.889 4.640 -0.000 0.000 0.218 126 D C 1.271 177.548 176.300 -0.038 0.000 1.004 126 D CA 0.813 54.803 54.000 -0.017 0.000 0.880 126 D CB -0.516 40.269 40.800 -0.026 0.000 0.911 126 D HN 0.388 nan 8.370 nan 0.000 0.528 127 G N -1.051 107.724 108.800 -0.043 0.000 2.140 127 G HA2 0.049 4.009 3.960 -0.000 0.000 0.211 127 G HA3 0.049 4.009 3.960 -0.000 0.000 0.211 127 G C 0.250 175.117 174.900 -0.055 0.000 1.013 127 G CA -0.049 45.036 45.100 -0.025 0.000 0.705 127 G HN 0.794 nan 8.290 nan 0.000 0.508 128 A N -0.741 122.005 122.820 -0.124 0.000 2.468 128 A HA 0.989 5.309 4.320 -0.000 0.000 0.270 128 A C -0.246 177.236 177.584 -0.170 0.000 1.217 128 A CA -0.746 51.155 52.037 -0.228 0.000 0.908 128 A CB 1.285 19.990 19.000 -0.490 0.000 1.423 128 A HN 0.948 nan 8.150 nan 0.000 0.459 129 I N 1.033 121.497 120.570 -0.176 0.000 2.654 129 I HA 0.171 4.341 4.170 -0.000 0.000 0.282 129 I C -0.214 175.892 176.117 -0.017 0.000 1.258 129 I CA -0.150 61.105 61.300 -0.075 0.000 1.088 129 I CB 2.032 39.847 38.000 -0.309 0.000 1.316 129 I HN 0.751 nan 8.210 nan 0.000 0.448 130 S N 6.737 122.542 115.700 0.176 0.000 2.646 130 S HA 0.839 5.309 4.470 -0.000 0.000 0.276 130 S C -0.618 173.870 174.600 -0.187 0.000 1.222 130 S CA -0.695 57.551 58.200 0.077 0.000 1.014 130 S CB 2.203 65.519 63.200 0.193 0.000 0.991 130 S HN 0.513 nan 8.310 nan 0.000 0.533 131 L N 1.741 122.859 121.223 -0.175 0.000 2.529 131 L HA 0.361 4.701 4.340 -0.000 0.000 0.258 131 L C -1.010 175.836 176.870 -0.040 0.000 1.032 131 L CA -0.341 54.380 54.840 -0.198 0.000 0.899 131 L CB 1.164 43.001 42.059 -0.370 0.000 1.174 131 L HN 0.600 nan 8.230 nan 0.000 0.458 132 L N 2.665 123.863 121.223 -0.042 0.000 2.385 132 L HA 0.344 4.684 4.340 -0.000 0.000 0.281 132 L C 0.287 177.407 176.870 0.418 0.000 1.106 132 L CA 0.091 55.033 54.840 0.170 0.000 0.856 132 L CB 0.543 42.638 42.059 0.061 0.000 1.186 132 L HN 0.488 nan 8.230 nan 0.000 0.453 133 T N 1.591 116.370 114.554 0.375 0.000 2.943 133 T HA 0.368 4.718 4.350 -0.000 0.000 0.284 133 T C -0.747 173.996 174.700 0.072 0.000 1.015 133 T CA -0.301 61.964 62.100 0.274 0.000 1.042 133 T CB 1.644 70.633 68.868 0.202 0.000 1.055 133 T HN 0.279 nan 8.240 nan 0.000 0.500 134 Y N 0.941 121.004 120.300 -0.396 0.000 2.420 134 Y HA 0.580 5.130 4.550 0.000 0.000 0.334 134 Y C 0.267 175.852 175.900 -0.525 0.000 1.094 134 Y CA -0.523 56.950 58.100 -1.045 0.000 1.126 134 Y CB 1.155 38.957 38.460 -1.096 0.000 1.217 134 Y HN 0.662 nan 8.280 nan 0.000 0.462 135 T N 2.529 116.377 114.554 -1.177 0.000 2.768 135 T HA 0.337 4.687 4.350 -0.000 0.000 0.268 135 T C 1.129 175.219 174.700 -1.018 0.000 0.969 135 T CA -0.160 61.465 62.100 -0.792 0.000 1.008 135 T CB 0.829 69.413 68.868 -0.474 0.000 1.371 135 T HN 0.836 nan 8.240 nan 0.000 0.587 136 G N 0.269 108.743 108.800 -0.544 0.000 2.514 136 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.217 136 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.217 136 G C 0.738 175.404 174.900 -0.389 0.000 1.198 136 G CA 1.093 45.954 45.100 -0.398 0.000 0.780 136 G HN 0.513 nan 8.290 nan 0.000 0.565 137 E N -0.729 119.286 120.200 -0.307 0.000 3.078 137 E HA 0.341 4.691 4.350 -0.000 0.000 0.233 137 E C 1.336 177.919 176.600 -0.028 0.000 0.746 137 E CA -0.144 56.185 56.400 -0.118 0.000 1.490 137 E CB -0.366 29.308 29.700 -0.044 0.000 1.807 137 E HN 0.070 nan 8.360 nan 0.000 0.463 138 G N 1.120 109.986 108.800 0.110 0.000 3.397 138 G HA2 0.023 3.983 3.960 -0.000 0.000 0.248 138 G HA3 0.023 3.983 3.960 -0.000 0.000 0.248 138 G C -0.138 174.895 174.900 0.222 0.000 1.284 138 G CA 0.177 45.432 45.100 0.260 0.000 1.570 138 G HN 0.078 nan 8.290 nan 0.000 0.587 139 Q N -0.575 119.229 119.800 0.006 0.000 2.342 139 Q HA 0.604 4.944 4.340 -0.000 0.000 0.267 139 Q C -1.582 174.282 176.000 -0.228 0.000 1.038 139 Q CA -0.798 54.989 55.803 -0.027 0.000 0.832 139 Q CB 2.155 30.834 28.738 -0.098 0.000 1.323 139 Q HN 0.370 nan 8.270 nan 0.000 0.448 140 W N 1.197 122.421 121.300 -0.127 0.000 2.802 140 W HA 0.320 4.980 4.660 -0.000 0.000 0.331 140 W C -0.489 176.019 176.519 -0.017 0.000 1.021 140 W CA -0.464 56.818 57.345 -0.105 0.000 1.259 140 W CB 1.416 30.679 29.460 -0.329 0.000 1.323 140 W HN 0.516 nan 8.180 nan 0.000 0.432 141 E N 1.137 121.439 120.200 0.171 0.000 2.349 141 E HA 0.473 4.823 4.350 -0.000 0.000 0.265 141 E C -0.577 176.135 176.600 0.187 0.000 1.064 141 E CA -0.497 55.997 56.400 0.156 0.000 0.886 141 E CB 1.567 31.331 29.700 0.107 0.000 1.036 141 E HN 0.152 nan 8.360 nan 0.000 0.413 142 V N 2.936 122.953 119.914 0.171 0.000 2.383 142 V HA 0.132 4.252 4.120 -0.000 0.000 0.261 142 V C -0.599 175.585 176.094 0.150 0.000 0.987 142 V CA -0.779 61.605 62.300 0.140 0.000 0.853 142 V CB 0.245 32.164 31.823 0.159 0.000 1.095 142 V HN 0.563 nan 8.190 nan 0.000 0.461 143 K N 3.005 123.513 120.400 0.180 0.000 2.395 143 K HA 0.182 4.502 4.320 -0.000 0.000 0.283 143 K C 0.138 176.830 176.600 0.153 0.000 1.068 143 K CA 0.288 56.707 56.287 0.220 0.000 1.039 143 K CB 0.736 33.471 32.500 0.390 0.000 0.924 143 K HN 0.526 nan 8.250 nan 0.000 0.468 144 K N 3.667 124.149 120.400 0.135 0.000 2.118 144 K HA 0.382 4.702 4.320 -0.000 0.000 0.254 144 K C -0.749 175.894 176.600 0.072 0.000 0.961 144 K CA -0.632 55.705 56.287 0.083 0.000 0.876 144 K CB 0.892 33.444 32.500 0.086 0.000 1.077 144 K HN 0.464 nan 8.250 nan 0.000 0.440 145 I N 4.098 124.670 120.570 0.002 0.000 2.464 145 I HA 0.171 4.341 4.170 -0.000 0.000 0.277 145 I C -0.343 175.750 176.117 -0.040 0.000 1.040 145 I CA -0.743 60.566 61.300 0.014 0.000 1.153 145 I CB 1.238 39.209 38.000 -0.050 0.000 1.274 145 I HN 0.594 nan 8.210 nan 0.000 0.469 146 N N 4.620 123.316 118.700 -0.006 0.000 2.503 146 N HA 0.108 4.848 4.740 -0.000 0.000 0.267 146 N C 0.110 175.621 175.510 0.003 0.000 1.214 146 N CA -0.079 52.952 53.050 -0.032 0.000 0.959 146 N CB 0.641 39.118 38.487 -0.017 0.000 1.142 146 N HN 0.469 nan 8.380 nan 0.000 0.455 147 N N -0.022 118.669 118.700 -0.015 0.000 2.707 147 N HA -0.223 4.517 4.740 -0.000 0.000 0.253 147 N C 0.529 176.063 175.510 0.041 0.000 0.998 147 N CA 0.706 53.762 53.050 0.010 0.000 0.751 147 N CB -0.882 37.616 38.487 0.017 0.000 0.920 147 N HN 0.651 nan 8.380 nan 0.000 0.539 148 A N -0.672 122.165 122.820 0.029 0.000 1.929 148 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 148 A C 0.737 178.261 177.584 -0.101 0.000 1.176 148 A CA 1.196 53.276 52.037 0.071 0.000 0.628 148 A CB 0.097 18.997 19.000 -0.168 0.000 0.816 148 A HN 0.531 nan 8.150 nan 0.000 0.444 149 H N -2.574 116.528 119.070 0.053 0.000 2.797 149 H HA 0.283 4.839 4.556 0.000 0.000 0.372 149 H C 0.709 176.024 175.328 -0.021 0.000 1.168 149 H CA 0.102 56.158 56.048 0.012 0.000 1.163 149 H CB 1.584 31.315 29.762 -0.052 0.000 1.778 149 H HN 0.138 nan 8.280 nan 0.000 0.551 150 T N 1.699 116.313 114.554 0.100 0.000 2.701 150 T HA -0.021 4.329 4.350 -0.000 0.000 0.263 150 T C 1.801 176.510 174.700 0.016 0.000 1.040 150 T CA 1.245 63.372 62.100 0.045 0.000 1.147 150 T CB 0.061 68.956 68.868 0.045 0.000 0.865 150 T HN 0.459 nan 8.240 nan 0.000 0.426 151 I N 0.230 120.784 120.570 -0.028 0.000 4.018 151 I HA 0.405 4.575 4.170 -0.000 0.000 0.337 151 I C 1.119 177.155 176.117 -0.136 0.000 1.327 151 I CA -0.254 61.012 61.300 -0.057 0.000 1.100 151 I CB 0.378 38.360 38.000 -0.029 0.000 1.025 151 I HN 0.380 nan 8.210 nan 0.000 0.396 152 G N 0.373 109.083 108.800 -0.149 0.000 2.359 152 G HA2 0.080 4.040 3.960 -0.000 0.000 0.303 152 G HA3 0.080 4.040 3.960 -0.000 0.000 0.303 152 G C -1.774 172.978 174.900 -0.248 0.000 1.293 152 G CA -0.441 44.553 45.100 -0.177 0.000 0.964 152 G HN 0.044 nan 8.290 nan 0.000 0.531 153 C N 0.336 119.492 119.300 -0.240 0.000 2.626 153 C HA 0.869 5.329 4.460 -0.000 0.000 0.310 153 C C 0.762 175.569 174.990 -0.305 0.000 1.191 153 C CA -0.273 58.558 59.018 -0.313 0.000 1.517 153 C CB 1.158 28.818 27.740 -0.133 0.000 2.102 153 C HN 0.767 nan 8.230 nan 0.000 0.479 154 N N 2.239 120.734 118.700 -0.343 0.000 2.503 154 N HA 0.236 4.976 4.740 -0.000 0.000 0.210 154 N C 0.125 175.525 175.510 -0.183 0.000 1.077 154 N CA 0.486 53.375 53.050 -0.269 0.000 0.855 154 N CB 0.532 38.845 38.487 -0.290 0.000 1.323 154 N HN 0.845 nan 8.380 nan 0.000 0.452 155 A N 0.871 123.582 122.820 -0.181 0.000 2.355 155 A HA 0.748 5.068 4.320 -0.000 0.000 0.324 155 A C -0.848 176.699 177.584 -0.062 0.000 1.117 155 A CA -0.438 51.542 52.037 -0.095 0.000 0.785 155 A CB 1.722 20.671 19.000 -0.085 0.000 1.254 155 A HN -0.100 nan 8.150 nan 0.000 0.453 156 V N 1.162 121.068 119.914 -0.013 0.000 2.610 156 V HA 0.572 4.692 4.120 -0.000 0.000 0.298 156 V C -0.338 175.793 176.094 0.062 0.000 1.067 156 V CA -0.327 61.961 62.300 -0.021 0.000 0.894 156 V CB 1.568 33.313 31.823 -0.130 0.000 1.015 156 V HN 0.985 nan 8.190 nan 0.000 0.432 157 S N 3.756 119.542 115.700 0.144 0.000 2.536 157 S HA 0.756 5.226 4.470 -0.000 0.000 0.287 157 S C -1.545 173.250 174.600 0.324 0.000 1.101 157 S CA -0.434 57.940 58.200 0.290 0.000 0.950 157 S CB 1.148 64.568 63.200 0.368 0.000 1.056 157 S HN 0.521 nan 8.310 nan 0.000 0.481 158 W N 2.786 124.254 121.300 0.279 0.000 2.376 158 W HA 0.638 5.298 4.660 -0.000 0.000 0.322 158 W C 0.485 176.972 176.519 -0.053 0.000 1.160 158 W CA -0.403 57.065 57.345 0.204 0.000 1.218 158 W CB 0.955 30.481 29.460 0.109 0.000 1.205 158 W HN 0.809 nan 8.180 nan 0.000 0.559 159 A N 6.263 128.981 122.820 -0.171 0.000 2.401 159 A HA 0.389 4.709 4.320 -0.000 0.000 0.259 159 A C -2.009 175.322 177.584 -0.422 0.000 1.103 159 A CA -1.393 49.907 52.037 -1.228 0.000 0.789 159 A CB -0.497 17.906 19.000 -0.995 0.000 1.035 159 A HN 0.424 nan 8.150 nan 0.000 0.491 160 P HA 0.079 nan 4.420 nan 0.000 0.264 160 P C -0.073 177.182 177.300 -0.076 0.000 1.183 160 P CA 0.408 63.415 63.100 -0.156 0.000 0.763 160 P CB 0.456 32.100 31.700 -0.093 0.000 0.807 161 A N 4.085 126.845 122.820 -0.100 0.000 2.505 161 A HA 0.265 4.585 4.320 -0.000 0.000 0.271 161 A C 0.218 177.838 177.584 0.060 0.000 1.112 161 A CA -0.055 51.926 52.037 -0.094 0.000 0.781 161 A CB -0.534 18.219 19.000 -0.412 0.000 1.059 161 A HN 0.405 nan 8.150 nan 0.000 0.508 162 V N 4.878 124.922 119.914 0.217 0.000 2.409 162 V HA 0.224 4.344 4.120 -0.000 0.000 0.291 162 V C 0.213 176.539 176.094 0.387 0.000 1.020 162 V CA -0.639 61.802 62.300 0.235 0.000 0.848 162 V CB 1.600 33.526 31.823 0.172 0.000 0.990 162 V HN 0.625 nan 8.190 nan 0.000 0.430 163 V N 7.979 128.079 119.914 0.310 0.000 2.555 163 V HA 0.228 4.348 4.120 -0.000 0.000 0.286 163 V C -0.916 175.227 176.094 0.082 0.000 1.044 163 V CA -0.829 61.607 62.300 0.228 0.000 1.026 163 V CB 0.940 32.867 31.823 0.174 0.000 0.981 163 V HN 0.864 nan 8.190 nan 0.000 0.480 172 S N -1.651 114.041 115.700 -0.013 0.000 2.688 172 S HA 0.546 5.016 4.470 -0.000 0.000 0.269 172 S C -0.336 174.256 174.600 -0.014 0.000 1.060 172 S CA -0.333 57.858 58.200 -0.014 0.000 0.844 172 S CB 0.680 63.869 63.200 -0.019 0.000 1.095 172 S HN 0.422 nan 8.310 nan 0.000 0.466 173 G N 1.125 109.917 108.800 -0.013 0.000 2.977 173 G HA2 0.523 4.483 3.960 -0.000 0.000 0.306 173 G HA3 0.523 4.483 3.960 -0.000 0.000 0.306 173 G C -0.257 174.634 174.900 -0.014 0.000 0.885 173 G CA -0.213 44.880 45.100 -0.011 0.000 1.649 173 G HN 0.917 nan 8.290 nan 0.000 0.514 174 Q N 0.421 120.210 119.800 -0.018 0.000 2.377 174 Q HA 0.438 4.778 4.340 -0.000 0.000 0.279 174 Q C -1.096 174.888 176.000 -0.027 0.000 1.049 174 Q CA -1.189 54.599 55.803 -0.024 0.000 0.825 174 Q CB 1.840 30.556 28.738 -0.037 0.000 1.401 174 Q HN 0.308 nan 8.270 nan 0.000 0.404 175 K N 2.152 122.540 120.400 -0.019 0.000 2.262 175 K HA 0.447 4.767 4.320 -0.000 0.000 0.282 175 K C -2.170 174.379 176.600 -0.084 0.000 1.066 175 K CA -1.531 54.753 56.287 -0.006 0.000 0.901 175 K CB 0.650 33.181 32.500 0.052 0.000 1.089 175 K HN 0.463 nan 8.250 nan 0.000 0.476 176 P HA -0.155 nan 4.420 nan 0.000 0.268 176 P C -0.903 176.066 177.300 -0.552 0.000 1.189 176 P CA -0.016 62.849 63.100 -0.392 0.000 0.771 176 P CB 0.405 31.809 31.700 -0.492 0.000 0.822 177 N N 1.502 119.968 118.700 -0.391 0.000 2.439 177 N HA 0.176 4.916 4.740 -0.000 0.000 0.249 177 N C -0.204 175.116 175.510 -0.315 0.000 1.003 177 N CA -0.139 52.753 53.050 -0.263 0.000 0.942 177 N CB 0.117 38.521 38.487 -0.138 0.000 1.115 177 N HN 0.340 nan 8.380 nan 0.000 0.505 178 Y N 0.907 121.164 120.300 -0.073 0.000 2.298 178 Y HA 0.225 4.775 4.550 0.000 0.000 0.329 178 Y C 2.084 177.925 175.900 -0.098 0.000 1.293 178 Y CA -0.585 57.475 58.100 -0.067 0.000 1.388 178 Y CB 0.910 39.330 38.460 -0.066 0.000 1.309 178 Y HN 0.397 nan 8.280 nan 0.000 0.544 179 I N 0.332 120.986 120.570 0.141 0.000 2.916 179 I HA -0.187 3.983 4.170 -0.000 0.000 0.267 179 I C 0.553 176.729 176.117 0.097 0.000 1.263 179 I CA 0.662 62.021 61.300 0.097 0.000 1.471 179 I CB -0.564 37.517 38.000 0.136 0.000 1.089 179 I HN 0.589 nan 8.210 nan 0.000 0.468 180 K N 2.716 123.146 120.400 0.049 0.000 3.834 180 K HA -0.210 4.110 4.320 -0.000 0.000 0.276 180 K C -0.194 176.656 176.600 0.418 0.000 0.850 180 K CA 0.616 56.958 56.287 0.093 0.000 0.704 180 K CB -0.923 31.556 32.500 -0.034 0.000 1.644 180 K HN 0.490 nan 8.250 nan 0.000 0.440 181 R N 0.710 121.449 120.500 0.397 0.000 2.674 181 R HA 0.672 5.012 4.340 -0.000 0.000 0.266 181 R C -0.139 176.365 176.300 0.339 0.000 1.016 181 R CA -0.813 55.487 56.100 0.334 0.000 1.062 181 R CB 0.762 31.226 30.300 0.273 0.000 1.142 181 R HN 0.272 nan 8.270 nan 0.000 0.517 182 F N -1.760 118.275 119.950 0.141 0.000 2.670 182 F HA 0.596 5.123 4.527 -0.000 0.000 0.332 182 F C -1.017 174.884 175.800 0.169 0.000 1.179 182 F CA -1.155 56.812 58.000 -0.055 0.000 1.076 182 F CB 0.357 38.849 39.000 -0.847 0.000 1.322 182 F HN 0.657 nan 8.300 nan 0.000 0.515 183 A N 2.524 125.614 122.820 0.450 0.000 2.260 183 A HA 0.858 5.178 4.320 -0.000 0.000 0.278 183 A C 0.290 178.012 177.584 0.229 0.000 1.269 183 A CA 0.117 52.277 52.037 0.205 0.000 0.824 183 A CB 0.066 19.028 19.000 -0.062 0.000 1.238 183 A HN 2.278 nan 8.150 nan 0.000 0.507 184 S N -1.659 114.131 115.700 0.149 0.000 2.574 184 S HA 0.475 4.945 4.470 -0.000 0.000 0.331 184 S C -0.393 174.280 174.600 0.123 0.000 0.901 184 S CA -0.070 58.218 58.200 0.146 0.000 0.834 184 S CB -0.156 63.150 63.200 0.175 0.000 1.102 184 S HN 2.036 nan 8.310 nan 0.000 0.473 185 G N 1.413 110.156 108.800 -0.095 0.000 2.522 185 G HA2 0.885 4.845 3.960 -0.000 0.000 0.304 185 G HA3 0.885 4.845 3.960 -0.000 0.000 0.304 185 G C 0.382 174.910 174.900 -0.620 0.000 1.210 185 G CA -0.338 44.617 45.100 -0.242 0.000 0.960 185 G HN 1.601 nan 8.290 nan 0.000 0.497 186 G N -2.484 105.921 108.800 -0.659 0.000 2.634 186 G HA2 0.331 4.291 3.960 -0.000 0.000 0.309 186 G HA3 0.331 4.291 3.960 -0.000 0.000 0.309 186 G C 0.303 174.856 174.900 -0.578 0.000 1.299 186 G CA 0.331 44.962 45.100 -0.782 0.000 0.798 186 G HN 0.795 nan 8.290 nan 0.000 0.490 187 C N 0.921 119.787 119.300 -0.724 0.000 2.522 187 C HA 0.144 4.604 4.460 -0.000 0.000 0.271 187 C C 1.923 176.706 174.990 -0.344 0.000 1.425 187 C CA 0.745 59.132 59.018 -1.051 0.000 1.751 187 C CB -0.982 25.922 27.740 -1.394 0.000 1.775 187 C HN 0.742 nan 8.230 nan 0.000 0.557 188 D N -0.055 120.262 120.400 -0.140 0.000 2.350 188 D HA -0.031 4.609 4.640 -0.000 0.000 0.213 188 D C 0.420 176.769 176.300 0.081 0.000 1.031 188 D CA 0.407 54.425 54.000 0.030 0.000 0.861 188 D CB -0.327 40.520 40.800 0.079 0.000 0.926 188 D HN 0.381 nan 8.370 nan 0.000 0.520 189 N N -0.626 118.112 118.700 0.063 0.000 2.976 189 N HA -0.136 4.604 4.740 -0.000 0.000 0.206 189 N C -0.337 175.264 175.510 0.152 0.000 0.910 189 N CA 0.397 53.528 53.050 0.135 0.000 1.030 189 N CB -1.403 37.191 38.487 0.178 0.000 1.019 189 N HN 0.328 nan 8.380 nan 0.000 0.577 190 L N 1.763 123.055 121.223 0.116 0.000 2.312 190 L HA 0.468 4.808 4.340 -0.000 0.000 0.281 190 L C 0.663 177.592 176.870 0.099 0.000 1.070 190 L CA -0.402 54.499 54.840 0.102 0.000 0.805 190 L CB 0.937 43.053 42.059 0.094 0.000 1.174 190 L HN 0.003 nan 8.230 nan 0.000 0.434 191 I N 3.514 124.053 120.570 -0.051 0.000 2.377 191 I HA 0.196 4.366 4.170 -0.000 0.000 0.282 191 I C -0.049 175.970 176.117 -0.162 0.000 1.091 191 I CA -0.457 60.765 61.300 -0.131 0.000 1.207 191 I CB 0.206 37.952 38.000 -0.422 0.000 1.429 191 I HN 0.522 nan 8.210 nan 0.000 0.491 192 K N 5.722 126.169 120.400 0.077 0.000 2.322 192 K HA 0.408 4.728 4.320 -0.000 0.000 0.283 192 K C -0.328 176.232 176.600 -0.067 0.000 1.042 192 K CA -0.493 55.744 56.287 -0.085 0.000 0.958 192 K CB 1.339 33.781 32.500 -0.097 0.000 0.984 192 K HN 0.416 nan 8.250 nan 0.000 0.473 193 L N 2.291 123.283 121.223 -0.385 0.000 2.439 193 L HA 0.398 4.738 4.340 -0.000 0.000 0.259 193 L C -0.308 176.205 176.870 -0.595 0.000 1.129 193 L CA -0.252 54.425 54.840 -0.272 0.000 0.803 193 L CB 0.224 42.117 42.059 -0.276 0.000 1.161 193 L HN 0.651 nan 8.230 nan 0.000 0.462 194 W N 0.387 121.415 121.300 -0.453 0.000 3.047 194 W HA 0.656 5.316 4.660 -0.000 0.000 0.341 194 W C -0.462 175.951 176.519 -0.176 0.000 1.225 194 W CA -0.614 56.450 57.345 -0.469 0.000 1.150 194 W CB 1.254 30.075 29.460 -1.066 0.000 1.470 194 W HN 0.234 nan 8.180 nan 0.000 0.578 195 K N 1.003 121.584 120.400 0.301 0.000 2.557 195 K HA 0.194 4.514 4.320 -0.000 0.000 0.261 195 K C -1.428 175.158 176.600 -0.023 0.000 0.932 195 K CA -0.624 55.794 56.287 0.219 0.000 0.829 195 K CB 2.178 34.721 32.500 0.071 0.000 1.358 195 K HN 0.600 nan 8.250 nan 0.000 0.430 196 E N 3.115 123.103 120.200 -0.353 0.000 2.003 196 E HA 0.014 4.364 4.350 -0.000 0.000 0.279 196 E C -0.836 175.493 176.600 -0.453 0.000 1.132 196 E CA -0.268 55.546 56.400 -0.976 0.000 0.888 196 E CB 0.716 29.812 29.700 -1.006 0.000 1.056 196 E HN 0.387 nan 8.360 nan 0.000 0.399 197 E N 3.303 123.298 120.200 -0.341 0.000 2.452 197 E HA -0.117 4.233 4.350 -0.000 0.000 0.261 197 E C 0.695 177.187 176.600 -0.181 0.000 0.987 197 E CA 0.273 56.564 56.400 -0.182 0.000 0.926 197 E CB 0.594 30.226 29.700 -0.113 0.000 0.934 197 E HN 0.436 nan 8.360 nan 0.000 0.452 198 E N 3.201 123.328 120.200 -0.122 0.000 2.253 198 E HA -0.262 4.088 4.350 -0.000 0.000 0.202 198 E C 1.055 177.600 176.600 -0.093 0.000 1.014 198 E CA 1.725 58.063 56.400 -0.102 0.000 0.823 198 E CB -0.146 29.512 29.700 -0.070 0.000 0.736 198 E HN 0.681 nan 8.360 nan 0.000 0.478 199 D N -1.317 119.033 120.400 -0.084 0.000 2.162 199 D HA -0.026 4.614 4.640 -0.000 0.000 0.203 199 D C 1.562 177.821 176.300 -0.068 0.000 0.967 199 D CA 1.529 55.492 54.000 -0.061 0.000 0.840 199 D CB -0.213 40.563 40.800 -0.040 0.000 0.972 199 D HN 0.265 nan 8.370 nan 0.000 0.482 200 G N -0.854 107.881 108.800 -0.109 0.000 3.468 200 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.219 200 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.219 200 G C -0.165 174.661 174.900 -0.123 0.000 0.968 200 G CA 0.074 45.108 45.100 -0.110 0.000 0.851 200 G HN 0.539 nan 8.290 nan 0.000 0.524 201 Q N 0.463 120.218 119.800 -0.075 0.000 2.301 201 Q HA 0.446 4.786 4.340 -0.000 0.000 0.267 201 Q C -0.796 175.213 176.000 0.016 0.000 1.035 201 Q CA -1.137 54.696 55.803 0.050 0.000 0.856 201 Q CB 1.828 30.651 28.738 0.142 0.000 1.337 201 Q HN 0.270 nan 8.270 nan 0.000 0.450 202 W N 1.870 123.268 121.300 0.164 0.000 2.202 202 W HA 0.358 5.018 4.660 0.000 0.000 0.332 202 W C 0.097 176.735 176.519 0.199 0.000 1.263 202 W CA -0.134 57.338 57.345 0.212 0.000 1.223 202 W CB 1.326 30.985 29.460 0.333 0.000 1.128 202 W HN 0.553 nan 8.180 nan 0.000 0.573 203 K N 0.820 121.411 120.400 0.319 0.000 2.477 203 K HA 0.135 4.455 4.320 -0.000 0.000 0.255 203 K C -0.538 175.976 176.600 -0.142 0.000 0.952 203 K CA -0.883 55.469 56.287 0.108 0.000 0.826 203 K CB 2.466 34.974 32.500 0.012 0.000 1.331 203 K HN 0.428 nan 8.250 nan 0.000 0.437 204 E N 2.164 122.060 120.200 -0.506 0.000 1.865 204 E HA -0.007 4.343 4.350 -0.000 0.000 0.269 204 E C 0.371 176.639 176.600 -0.553 0.000 1.177 204 E CA 0.044 55.840 56.400 -1.006 0.000 0.932 204 E CB 0.719 29.633 29.700 -1.310 0.000 1.066 204 E HN 0.648 nan 8.360 nan 0.000 0.405 205 E N 3.339 123.296 120.200 -0.406 0.000 2.147 205 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 205 E C 0.307 176.790 176.600 -0.195 0.000 1.005 205 E CA 1.409 57.684 56.400 -0.209 0.000 0.810 205 E CB 0.289 29.930 29.700 -0.098 0.000 0.736 205 E HN 0.707 nan 8.360 nan 0.000 0.460 206 Q N -1.249 118.375 119.800 -0.294 0.000 2.647 206 Q HA 0.265 4.605 4.340 -0.000 0.000 0.283 206 Q C -1.813 174.013 176.000 -0.290 0.000 0.943 206 Q CA -0.857 54.817 55.803 -0.214 0.000 0.813 206 Q CB 1.383 30.082 28.738 -0.066 0.000 1.477 206 Q HN -0.117 nan 8.270 nan 0.000 0.393 207 K N 1.445 121.723 120.400 -0.203 0.000 2.221 207 K HA 0.667 4.987 4.320 -0.000 0.000 0.243 207 K C -1.029 175.467 176.600 -0.173 0.000 0.968 207 K CA -0.712 55.458 56.287 -0.194 0.000 0.846 207 K CB 1.394 33.818 32.500 -0.127 0.000 1.141 207 K HN 0.456 nan 8.250 nan 0.000 0.434 208 L N 2.707 123.796 121.223 -0.225 0.000 2.485 208 L HA 0.227 4.567 4.340 -0.000 0.000 0.260 208 L C -0.698 176.141 176.870 -0.052 0.000 0.998 208 L CA -0.481 54.183 54.840 -0.294 0.000 0.883 208 L CB 1.512 42.897 42.059 -1.123 0.000 1.196 208 L HN 0.719 nan 8.230 nan 0.000 0.443 209 E N 1.845 122.135 120.200 0.149 0.000 2.103 209 E HA 0.576 4.926 4.350 -0.000 0.000 0.254 209 E C 0.213 176.941 176.600 0.213 0.000 0.940 209 E CA -0.466 56.038 56.400 0.172 0.000 0.771 209 E CB 1.698 31.457 29.700 0.098 0.000 1.153 209 E HN 0.568 nan 8.360 nan 0.000 0.428 210 A N 3.433 126.415 122.820 0.271 0.000 2.340 210 A HA 0.120 4.440 4.320 -0.000 0.000 0.213 210 A C 0.176 177.801 177.584 0.068 0.000 1.299 210 A CA -0.254 51.778 52.037 -0.008 0.000 0.994 210 A CB 0.101 18.807 19.000 -0.491 0.000 1.132 210 A HN 0.593 nan 8.150 nan 0.000 0.519 211 H N 0.926 120.202 119.070 0.343 0.000 2.502 211 H HA 0.268 4.824 4.556 -0.000 0.000 0.327 211 H C 0.973 176.399 175.328 0.164 0.000 1.099 211 H CA 0.568 56.783 56.048 0.279 0.000 1.323 211 H CB 1.568 31.469 29.762 0.232 0.000 1.450 211 H HN 0.357 nan 8.280 nan 0.000 0.502 212 S N 1.029 116.877 115.700 0.247 0.000 2.562 212 S HA 0.002 4.472 4.470 -0.000 0.000 0.221 212 S C 0.524 175.198 174.600 0.124 0.000 0.975 212 S CA 0.083 58.370 58.200 0.145 0.000 0.918 212 S CB 0.503 63.759 63.200 0.093 0.000 0.772 212 S HN 0.627 nan 8.310 nan 0.000 0.531 213 D N -1.062 119.424 120.400 0.144 0.000 2.812 213 D HA 0.270 4.910 4.640 -0.000 0.000 0.318 213 D C -1.373 175.050 176.300 0.204 0.000 1.234 213 D CA -0.894 53.184 54.000 0.130 0.000 0.989 213 D CB 0.443 41.251 40.800 0.014 0.000 1.442 213 D HN 0.047 nan 8.370 nan 0.000 0.537 214 W N 0.740 121.989 121.300 -0.085 0.000 2.560 214 W HA 0.090 4.750 4.660 -0.000 0.000 0.335 214 W C 0.350 176.739 176.519 -0.216 0.000 1.147 214 W CA -0.249 57.016 57.345 -0.132 0.000 1.277 214 W CB -0.362 29.009 29.460 -0.148 0.000 1.152 214 W HN -0.078 nan 8.180 nan 0.000 0.561 215 V N 6.716 126.579 119.914 -0.085 0.000 2.530 215 V HA 0.140 4.260 4.120 -0.000 0.000 0.282 215 V C 1.301 177.256 176.094 -0.231 0.000 1.048 215 V CA -0.505 61.644 62.300 -0.251 0.000 0.997 215 V CB 1.264 32.958 31.823 -0.215 0.000 0.987 215 V HN 0.471 nan 8.190 nan 0.000 0.477 216 R N 2.053 122.390 120.500 -0.271 0.000 2.055 216 R HA 0.208 4.548 4.340 -0.000 0.000 0.221 216 R C 0.169 176.320 176.300 -0.249 0.000 1.154 216 R CA 0.731 56.680 56.100 -0.253 0.000 0.975 216 R CB 0.046 30.146 30.300 -0.332 0.000 0.869 216 R HN 0.793 nan 8.270 nan 0.000 0.437 217 D N -1.266 118.995 120.400 -0.232 0.000 2.581 217 D HA 0.388 5.028 4.640 -0.000 0.000 0.232 217 D C -1.595 174.652 176.300 -0.088 0.000 1.143 217 D CA -0.528 53.380 54.000 -0.154 0.000 0.881 217 D CB 2.465 43.169 40.800 -0.161 0.000 1.500 217 D HN -0.255 nan 8.370 nan 0.000 0.458 218 V N 1.344 121.246 119.914 -0.020 0.000 2.488 218 V HA 0.757 4.877 4.120 -0.000 0.000 0.293 218 V C -0.634 175.529 176.094 0.115 0.000 1.027 218 V CA -0.827 61.482 62.300 0.014 0.000 0.862 218 V CB 1.349 33.150 31.823 -0.037 0.000 1.008 218 V HN 0.723 nan 8.190 nan 0.000 0.428 219 A N 3.951 126.886 122.820 0.193 0.000 2.304 219 A HA 0.621 4.941 4.320 -0.000 0.000 0.314 219 A C -0.944 176.975 177.584 0.559 0.000 1.187 219 A CA -0.493 51.770 52.037 0.377 0.000 0.810 219 A CB 0.531 19.747 19.000 0.360 0.000 1.183 219 A HN 0.938 nan 8.150 nan 0.000 0.487 220 W N 3.682 125.181 121.300 0.332 0.000 2.351 220 W HA 0.407 5.067 4.660 -0.000 0.000 0.421 220 W C 0.932 177.529 176.519 0.131 0.000 1.000 220 W CA 0.152 57.637 57.345 0.233 0.000 1.610 220 W CB 0.284 29.874 29.460 0.216 0.000 1.700 220 W HN 0.924 nan 8.180 nan 0.000 0.351 221 A N 6.743 129.588 122.820 0.042 0.000 2.603 221 A HA -0.021 4.299 4.320 -0.000 0.000 0.235 221 A C -1.858 175.734 177.584 0.014 0.000 1.035 221 A CA -0.738 50.925 52.037 -0.622 0.000 0.755 221 A CB -0.436 17.591 19.000 -1.621 0.000 0.954 221 A HN 0.426 nan 8.150 nan 0.000 0.511 222 P HA 0.188 nan 4.420 nan 0.000 0.279 222 P C -0.240 177.108 177.300 0.080 0.000 1.239 222 P CA -0.194 62.971 63.100 0.110 0.000 0.789 222 P CB 1.120 32.898 31.700 0.131 0.000 0.933 223 S N 3.094 118.852 115.700 0.097 0.000 2.455 223 S HA 0.219 4.689 4.470 -0.000 0.000 0.278 223 S C 1.009 175.657 174.600 0.081 0.000 1.216 223 S CA -0.796 57.461 58.200 0.095 0.000 1.055 223 S CB -0.616 62.647 63.200 0.105 0.000 0.939 223 S HN 0.423 nan 8.310 nan 0.000 0.494 224 I N 1.207 121.822 120.570 0.074 0.000 2.546 224 I HA 0.405 4.575 4.170 -0.000 0.000 0.275 224 I C 1.429 177.586 176.117 0.066 0.000 1.032 224 I CA -0.166 61.177 61.300 0.071 0.000 2.040 224 I CB -1.682 36.360 38.000 0.070 0.000 1.464 224 I HN 0.933 nan 8.210 nan 0.000 0.865 225 G N 2.060 110.902 108.800 0.070 0.000 2.382 225 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.259 225 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.259 225 G C 0.407 175.346 174.900 0.066 0.000 1.009 225 G CA 0.158 45.297 45.100 0.067 0.000 0.625 225 G HN 0.501 nan 8.290 nan 0.000 0.541 226 L N 2.791 124.054 121.223 0.066 0.000 2.499 226 L HA 0.217 4.557 4.340 -0.000 0.000 0.273 226 L C 0.195 177.111 176.870 0.076 0.000 1.195 226 L CA -0.231 54.647 54.840 0.063 0.000 0.882 226 L CB 0.810 42.905 42.059 0.060 0.000 1.133 226 L HN 0.124 nan 8.230 nan 0.000 0.483 227 P HA -0.029 nan 4.420 nan 0.000 0.236 227 P C 0.576 177.924 177.300 0.081 0.000 1.177 227 P CA 0.399 63.544 63.100 0.075 0.000 0.773 227 P CB 0.140 31.871 31.700 0.053 0.000 0.878 228 T N 1.433 116.029 114.554 0.071 0.000 4.210 228 T HA 0.088 4.438 4.350 -0.000 0.000 0.229 228 T C 0.660 175.432 174.700 0.120 0.000 0.813 228 T CA -0.026 62.111 62.100 0.062 0.000 0.888 228 T CB -1.287 67.609 68.868 0.046 0.000 1.327 228 T HN 0.248 nan 8.240 nan 0.000 0.739 229 S N 1.486 117.308 115.700 0.203 0.000 2.642 229 S HA 0.082 4.552 4.470 -0.000 0.000 0.308 229 S C 0.441 175.263 174.600 0.369 0.000 1.255 229 S CA -0.445 58.004 58.200 0.415 0.000 1.057 229 S CB 0.163 63.818 63.200 0.758 0.000 0.785 229 S HN 0.433 nan 8.310 nan 0.000 0.500 230 T N 3.037 117.769 114.554 0.298 0.000 2.927 230 T HA 0.795 5.145 4.350 -0.000 0.000 0.286 230 T C -0.205 174.474 174.700 -0.036 0.000 1.040 230 T CA -0.797 61.421 62.100 0.197 0.000 1.010 230 T CB 0.841 69.756 68.868 0.079 0.000 1.177 230 T HN 0.734 nan 8.240 nan 0.000 0.546 231 I N 0.276 120.887 120.570 0.068 0.000 2.753 231 I HA 0.538 4.708 4.170 -0.000 0.000 0.291 231 I C -1.014 175.310 176.117 0.345 0.000 1.425 231 I CA -1.013 60.271 61.300 -0.027 0.000 1.039 231 I CB 1.910 39.532 38.000 -0.630 0.000 1.349 231 I HN 0.792 nan 8.210 nan 0.000 0.430 232 A N 3.942 127.050 122.820 0.480 0.000 2.337 232 A HA 0.958 5.278 4.320 -0.000 0.000 0.331 232 A C -0.500 177.207 177.584 0.205 0.000 1.137 232 A CA -0.433 51.817 52.037 0.355 0.000 0.807 232 A CB 1.661 20.743 19.000 0.137 0.000 1.250 232 A HN 0.735 nan 8.150 nan 0.000 0.468 233 S N -0.642 115.198 115.700 0.233 0.000 2.541 233 S HA 0.715 5.185 4.470 -0.000 0.000 0.271 233 S C -0.610 174.033 174.600 0.072 0.000 1.133 233 S CA -0.281 58.027 58.200 0.181 0.000 0.876 233 S CB 0.780 64.231 63.200 0.420 0.000 1.105 233 S HN 2.073 nan 8.310 nan 0.000 0.470 234 C N 0.704 119.921 119.300 -0.137 0.000 2.783 234 C HA 1.008 5.468 4.460 -0.000 0.000 0.312 234 C C -0.169 174.576 174.990 -0.408 0.000 1.182 234 C CA -0.181 58.694 59.018 -0.239 0.000 1.432 234 C CB 0.644 28.259 27.740 -0.208 0.000 1.933 234 C HN 1.435 nan 8.230 nan 0.000 0.473 235 S N 1.747 117.188 115.700 -0.432 0.000 2.685 235 S HA 0.452 4.922 4.470 -0.000 0.000 0.282 235 S C 0.471 174.891 174.600 -0.300 0.000 1.159 235 S CA -0.499 57.458 58.200 -0.405 0.000 0.833 235 S CB 1.302 64.187 63.200 -0.525 0.000 1.151 235 S HN 0.794 nan 8.310 nan 0.000 0.485 236 Q N 1.223 120.874 119.800 -0.250 0.000 2.197 236 Q HA -0.224 4.116 4.340 -0.000 0.000 0.211 236 Q C 1.415 177.311 176.000 -0.174 0.000 0.993 236 Q CA 2.566 58.217 55.803 -0.253 0.000 0.883 236 Q CB -0.982 27.630 28.738 -0.210 0.000 0.916 236 Q HN 0.985 nan 8.270 nan 0.000 0.418 237 D N -1.058 119.281 120.400 -0.102 0.000 2.263 237 D HA -0.036 4.604 4.640 -0.000 0.000 0.208 237 D C 1.025 177.278 176.300 -0.078 0.000 0.971 237 D CA 1.104 55.069 54.000 -0.059 0.000 0.867 237 D CB -0.415 40.391 40.800 0.011 0.000 0.929 237 D HN 0.334 nan 8.370 nan 0.000 0.492 238 G N -0.088 108.651 108.800 -0.102 0.000 2.204 238 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 238 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 238 G C -0.178 174.681 174.900 -0.068 0.000 1.062 238 G CA -0.147 44.937 45.100 -0.026 0.000 0.798 238 G HN 0.493 nan 8.290 nan 0.000 0.496 239 R N -1.241 119.152 120.500 -0.179 0.000 2.803 239 R HA 0.739 5.079 4.340 -0.000 0.000 0.276 239 R C -0.679 175.369 176.300 -0.419 0.000 0.978 239 R CA -0.952 54.900 56.100 -0.412 0.000 0.939 239 R CB 2.599 32.528 30.300 -0.618 0.000 1.179 239 R HN 0.138 nan 8.270 nan 0.000 0.472 240 V N 2.867 122.454 119.914 -0.545 0.000 2.483 240 V HA 0.451 4.571 4.120 -0.000 0.000 0.297 240 V C -0.870 174.938 176.094 -0.476 0.000 1.027 240 V CA -0.680 61.385 62.300 -0.392 0.000 0.855 240 V CB 1.152 32.785 31.823 -0.318 0.000 0.995 240 V HN 0.573 nan 8.190 nan 0.000 0.424 241 F N 4.268 124.218 119.950 0.001 0.000 2.480 241 F HA 0.626 5.153 4.527 0.000 0.000 0.329 241 F C 0.319 176.124 175.800 0.007 0.000 1.091 241 F CA -0.920 57.007 58.000 -0.121 0.000 0.972 241 F CB 2.010 40.807 39.000 -0.338 0.000 1.150 241 F HN 0.277 nan 8.300 nan 0.000 0.467 242 I N 2.755 123.440 120.570 0.192 0.000 2.460 242 I HA 0.140 4.310 4.170 -0.000 0.000 0.277 242 I C -1.243 175.066 176.117 0.319 0.000 1.057 242 I CA -0.598 60.889 61.300 0.311 0.000 1.179 242 I CB 0.352 38.527 38.000 0.291 0.000 1.329 242 I HN 0.517 nan 8.210 nan 0.000 0.478 243 W N 5.147 126.568 121.300 0.203 0.000 2.210 243 W HA 0.283 4.943 4.660 0.000 0.000 0.330 243 W C 0.581 177.324 176.519 0.374 0.000 1.334 243 W CA 0.148 57.623 57.345 0.217 0.000 1.227 243 W CB 0.398 29.913 29.460 0.093 0.000 1.178 243 W HN 0.302 nan 8.180 nan 0.000 0.560 244 T N 1.860 116.741 114.554 0.546 0.000 2.907 244 T HA 0.426 4.776 4.350 -0.000 0.000 0.292 244 T C -1.250 173.436 174.700 -0.023 0.000 1.043 244 T CA -0.770 61.532 62.100 0.335 0.000 1.003 244 T CB 1.884 70.859 68.868 0.179 0.000 1.084 244 T HN 0.473 nan 8.240 nan 0.000 0.483 245 C N 2.221 121.292 119.300 -0.381 0.000 2.301 245 C HA 0.385 4.845 4.460 -0.000 0.000 0.323 245 C C 1.047 175.863 174.990 -0.290 0.000 1.265 245 C CA -0.597 58.001 59.018 -0.700 0.000 1.503 245 C CB -0.455 26.560 27.740 -1.209 0.000 2.195 245 C HN 0.925 nan 8.230 nan 0.000 0.477 246 D N 1.860 122.135 120.400 -0.208 0.000 2.264 246 D HA 0.044 4.684 4.640 -0.000 0.000 0.208 246 D C 0.447 176.696 176.300 -0.085 0.000 0.966 246 D CA 1.539 55.474 54.000 -0.108 0.000 0.864 246 D CB 0.269 41.020 40.800 -0.082 0.000 0.933 246 D HN 0.725 nan 8.370 nan 0.000 0.499 247 D N -1.609 118.725 120.400 -0.111 0.000 2.622 247 D HA 0.394 5.034 4.640 -0.000 0.000 0.255 247 D C -1.260 175.002 176.300 -0.064 0.000 1.246 247 D CA -0.633 53.328 54.000 -0.064 0.000 0.795 247 D CB 1.732 42.503 40.800 -0.049 0.000 1.369 247 D HN -0.076 nan 8.370 nan 0.000 0.425 248 A N 0.360 123.169 122.820 -0.018 0.000 2.425 248 A HA 0.462 4.782 4.320 -0.000 0.000 0.242 248 A C 1.091 178.672 177.584 -0.005 0.000 1.077 248 A CA 1.139 53.180 52.037 0.007 0.000 0.781 248 A CB -0.030 18.989 19.000 0.031 0.000 1.020 248 A HN 1.486 nan 8.150 nan 0.000 0.494 249 S N -0.558 115.150 115.700 0.012 0.000 3.270 249 S HA -0.215 4.255 4.470 -0.000 0.000 0.293 249 S C 0.232 174.825 174.600 -0.012 0.000 1.278 249 S CA 1.050 59.256 58.200 0.010 0.000 1.038 249 S CB -2.941 60.266 63.200 0.012 0.000 1.218 249 S HN 2.349 nan 8.310 nan 0.000 0.659 250 S N 0.989 116.660 115.700 -0.048 0.000 2.520 250 S HA 0.566 5.036 4.470 -0.000 0.000 0.324 250 S C 0.094 174.640 174.600 -0.090 0.000 1.069 250 S CA -0.878 57.286 58.200 -0.060 0.000 1.121 250 S CB 0.939 64.096 63.200 -0.071 0.000 0.971 250 S HN 0.286 nan 8.310 nan 0.000 0.463 251 N N 3.133 121.813 118.700 -0.032 0.000 2.947 251 N HA -0.033 4.707 4.740 -0.000 0.000 0.289 251 N C 0.118 175.624 175.510 -0.007 0.000 1.364 251 N CA 0.450 53.506 53.050 0.011 0.000 1.062 251 N CB -0.442 38.075 38.487 0.050 0.000 1.388 251 N HN 0.861 nan 8.380 nan 0.000 0.560 252 T N -2.604 111.859 114.554 -0.152 0.000 2.874 252 T HA 0.391 4.741 4.350 -0.000 0.000 0.321 252 T C -0.576 173.995 174.700 -0.215 0.000 1.075 252 T CA -0.813 61.214 62.100 -0.122 0.000 0.966 252 T CB -0.097 68.699 68.868 -0.119 0.000 1.001 252 T HN 0.133 nan 8.240 nan 0.000 0.476 253 W N 3.288 124.639 121.300 0.085 0.000 2.299 253 W HA 0.467 5.127 4.660 -0.000 0.000 0.319 253 W C 0.261 176.880 176.519 0.167 0.000 1.008 253 W CA -0.880 56.556 57.345 0.152 0.000 1.384 253 W CB 1.297 30.872 29.460 0.192 0.000 1.220 253 W HN 0.775 nan 8.180 nan 0.000 0.402 254 S N 4.248 120.086 115.700 0.229 0.000 2.404 254 S HA 0.440 4.910 4.470 -0.000 0.000 0.309 254 S C -1.988 172.577 174.600 -0.058 0.000 1.076 254 S CA -1.537 56.694 58.200 0.053 0.000 1.095 254 S CB 0.530 63.727 63.200 -0.006 0.000 0.972 254 S HN 0.222 nan 8.310 nan 0.000 0.484 255 P HA 0.283 nan 4.420 nan 0.000 0.272 255 P C -0.882 176.091 177.300 -0.545 0.000 1.223 255 P CA -0.438 62.114 63.100 -0.912 0.000 0.784 255 P CB 0.687 31.168 31.700 -2.032 0.000 0.923 256 K N 1.938 122.126 120.400 -0.353 0.000 2.501 256 K HA 0.370 4.690 4.320 -0.000 0.000 0.252 256 K C -1.185 175.493 176.600 0.130 0.000 0.934 256 K CA -1.022 55.216 56.287 -0.081 0.000 0.797 256 K CB 1.438 33.986 32.500 0.079 0.000 1.270 256 K HN 0.255 nan 8.250 nan 0.000 0.431 257 L N 5.653 126.996 121.223 0.200 0.000 2.361 257 L HA 0.139 4.479 4.340 -0.000 0.000 0.278 257 L C 0.446 177.352 176.870 0.060 0.000 1.113 257 L CA -0.023 54.984 54.840 0.278 0.000 0.849 257 L CB 0.856 43.056 42.059 0.234 0.000 1.155 257 L HN 0.866 nan 8.230 nan 0.000 0.452 258 L N 5.456 126.598 121.223 -0.136 0.000 2.034 258 L HA 0.188 4.528 4.340 -0.000 0.000 0.203 258 L C 0.481 177.165 176.870 -0.310 0.000 1.074 258 L CA 1.260 55.911 54.840 -0.314 0.000 0.748 258 L CB -0.527 41.130 42.059 -0.670 0.000 0.905 258 L HN 0.829 nan 8.230 nan 0.000 0.439 259 H N -1.304 117.427 119.070 -0.565 0.000 2.951 259 H HA 0.253 4.809 4.556 0.000 0.000 0.292 259 H C -1.497 173.368 175.328 -0.772 0.000 1.412 259 H CA -0.816 54.870 56.048 -0.604 0.000 1.206 259 H CB 1.162 30.503 29.762 -0.701 0.000 1.862 259 H HN 0.007 nan 8.280 nan 0.000 0.502 260 K N 2.837 122.470 120.400 -1.279 0.000 2.443 260 K HA 0.383 4.703 4.320 -0.000 0.000 0.252 260 K C -1.574 174.403 176.600 -1.038 0.000 0.933 260 K CA -0.503 55.215 56.287 -0.948 0.000 0.792 260 K CB 1.231 33.417 32.500 -0.524 0.000 1.185 260 K HN 0.198 nan 8.250 nan 0.000 0.425 261 F N 2.071 121.923 119.950 -0.163 0.000 2.507 261 F HA 0.250 4.777 4.527 -0.000 0.000 0.327 261 F C 1.529 177.287 175.800 -0.069 0.000 1.068 261 F CA -1.113 56.857 58.000 -0.050 0.000 0.965 261 F CB 0.844 39.864 39.000 0.032 0.000 1.192 261 F HN 0.577 nan 8.300 nan 0.000 0.476 262 N N -0.711 118.070 118.700 0.134 0.000 2.573 262 N HA -0.106 4.634 4.740 -0.000 0.000 0.187 262 N C -0.425 175.121 175.510 0.060 0.000 1.107 262 N CA 0.738 53.823 53.050 0.059 0.000 0.918 262 N CB -0.328 38.187 38.487 0.046 0.000 0.966 262 N HN 0.574 nan 8.380 nan 0.000 0.448 263 D N -0.383 120.078 120.400 0.102 0.000 2.419 263 D HA 0.298 4.938 4.640 -0.000 0.000 0.234 263 D C -0.396 175.894 176.300 -0.017 0.000 1.014 263 D CA -0.847 53.183 54.000 0.050 0.000 0.919 263 D CB 2.576 43.422 40.800 0.077 0.000 1.366 263 D HN -0.206 nan 8.370 nan 0.000 0.490 264 V N 1.160 120.993 119.914 -0.135 0.000 3.061 264 V HA 0.051 4.171 4.120 -0.000 0.000 0.306 264 V C 0.344 176.087 176.094 -0.584 0.000 1.118 264 V CA -0.049 61.993 62.300 -0.429 0.000 1.231 264 V CB 0.973 32.320 31.823 -0.795 0.000 0.956 264 V HN 0.320 nan 8.190 nan 0.000 0.499 265 V N 3.537 123.054 119.914 -0.662 0.000 2.417 265 V HA 0.271 4.391 4.120 -0.000 0.000 0.291 265 V C -0.170 175.484 176.094 -0.733 0.000 1.024 265 V CA -0.342 61.629 62.300 -0.549 0.000 0.861 265 V CB 1.453 33.105 31.823 -0.285 0.000 0.985 265 V HN 1.021 nan 8.190 nan 0.000 0.436 266 W N 1.714 122.922 121.300 -0.154 0.000 2.588 266 W HA 0.270 4.930 4.660 -0.000 0.000 0.277 266 W C 1.016 177.312 176.519 -0.371 0.000 1.221 266 W CA 0.151 57.373 57.345 -0.205 0.000 1.355 266 W CB 0.284 29.680 29.460 -0.107 0.000 1.083 266 W HN 0.500 nan 8.180 nan 0.000 0.581 267 H N -1.568 117.531 119.070 0.049 0.000 3.016 267 H HA 0.542 5.098 4.556 -0.000 0.000 0.362 267 H C -1.195 174.098 175.328 -0.059 0.000 1.233 267 H CA -0.772 55.277 56.048 0.001 0.000 1.124 267 H CB 2.498 32.275 29.762 0.025 0.000 1.850 267 H HN -0.473 nan 8.280 nan 0.000 0.549 268 V N 1.299 121.258 119.914 0.074 0.000 2.711 268 V HA 0.337 4.457 4.120 -0.000 0.000 0.304 268 V C -0.447 175.597 176.094 -0.084 0.000 1.097 268 V CA -0.522 61.732 62.300 -0.077 0.000 0.906 268 V CB 1.997 33.723 31.823 -0.162 0.000 1.015 268 V HN 0.722 nan 8.190 nan 0.000 0.427 269 S N 3.163 118.767 115.700 -0.159 0.000 2.569 269 S HA 0.746 5.216 4.470 -0.000 0.000 0.280 269 S C -1.929 172.551 174.600 -0.201 0.000 1.111 269 S CA -0.508 57.633 58.200 -0.098 0.000 0.887 269 S CB 1.306 64.528 63.200 0.036 0.000 1.095 269 S HN 0.553 nan 8.310 nan 0.000 0.476 270 W N 2.764 124.143 121.300 0.133 0.000 2.361 270 W HA 0.466 5.126 4.660 -0.000 0.000 0.309 270 W C 0.665 177.266 176.519 0.136 0.000 1.122 270 W CA -0.489 56.943 57.345 0.145 0.000 1.208 270 W CB 1.343 30.910 29.460 0.179 0.000 1.246 270 W HN 0.688 nan 8.180 nan 0.000 0.490 271 S N 3.611 119.543 115.700 0.386 0.000 2.545 271 S HA 0.222 4.692 4.470 -0.000 0.000 0.275 271 S C 0.859 175.637 174.600 0.296 0.000 1.299 271 S CA -0.523 57.839 58.200 0.270 0.000 1.048 271 S CB 0.726 64.053 63.200 0.210 0.000 0.938 271 S HN 0.530 nan 8.310 nan 0.000 0.496 272 I N 2.809 123.503 120.570 0.208 0.000 2.208 272 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 272 I C 2.380 178.585 176.117 0.146 0.000 1.097 272 I CA 1.475 62.876 61.300 0.170 0.000 1.363 272 I CB -0.612 37.455 38.000 0.111 0.000 1.051 272 I HN 0.710 nan 8.210 nan 0.000 0.413 273 T N -0.087 114.549 114.554 0.136 0.000 2.988 273 T HA 0.167 4.517 4.350 -0.000 0.000 0.240 273 T C 1.924 176.706 174.700 0.136 0.000 1.014 273 T CA 0.917 63.085 62.100 0.114 0.000 1.155 273 T CB -0.083 68.838 68.868 0.089 0.000 0.872 273 T HN 0.364 nan 8.240 nan 0.000 0.440 274 A N 1.280 124.199 122.820 0.164 0.000 2.072 274 A HA 0.132 4.452 4.320 -0.000 0.000 0.216 274 A C 0.717 178.464 177.584 0.271 0.000 1.156 274 A CA 0.404 52.553 52.037 0.188 0.000 0.701 274 A CB -0.171 18.938 19.000 0.182 0.000 0.816 274 A HN 0.511 nan 8.150 nan 0.000 0.458 275 N N -1.073 117.832 118.700 0.342 0.000 2.862 275 N HA -0.113 4.627 4.740 -0.000 0.000 0.246 275 N C -0.577 175.397 175.510 0.774 0.000 1.111 275 N CA 0.807 54.171 53.050 0.524 0.000 0.688 275 N CB -1.872 36.817 38.487 0.337 0.000 1.018 275 N HN 0.571 nan 8.380 nan 0.000 0.556 276 I N 0.784 121.677 120.570 0.539 0.000 2.441 276 I HA 0.144 4.314 4.170 -0.000 0.000 0.287 276 I C 0.772 177.048 176.117 0.264 0.000 1.049 276 I CA -0.572 60.987 61.300 0.432 0.000 1.381 276 I CB 0.792 38.961 38.000 0.283 0.000 1.409 276 I HN 0.008 nan 8.210 nan 0.000 0.523 277 L N 6.896 128.175 121.223 0.094 0.000 2.275 277 L HA 0.533 4.873 4.340 -0.000 0.000 0.288 277 L C 0.118 176.978 176.870 -0.017 0.000 1.046 277 L CA -0.049 54.623 54.840 -0.281 0.000 0.805 277 L CB 1.193 42.833 42.059 -0.699 0.000 1.193 277 L HN 0.676 nan 8.230 nan 0.000 0.426 278 A N 5.552 128.325 122.820 -0.079 0.000 2.279 278 A HA 0.587 4.907 4.320 -0.000 0.000 0.306 278 A C -0.715 176.866 177.584 -0.006 0.000 1.300 278 A CA -0.495 51.550 52.037 0.012 0.000 0.925 278 A CB 0.233 19.233 19.000 0.000 0.000 1.152 278 A HN 0.482 nan 8.150 nan 0.000 0.544 279 V N 3.912 123.887 119.914 0.101 0.000 2.304 279 V HA 0.261 4.381 4.120 -0.000 0.000 0.269 279 V C 0.231 176.330 176.094 0.007 0.000 1.036 279 V CA -0.304 62.026 62.300 0.051 0.000 0.840 279 V CB 0.698 32.633 31.823 0.186 0.000 1.036 279 V HN 0.881 nan 8.190 nan 0.000 0.466 280 S N 3.454 119.153 115.700 -0.001 0.000 2.422 280 S HA 0.889 5.359 4.470 -0.000 0.000 0.298 280 S C 0.309 174.934 174.600 0.041 0.000 1.118 280 S CA -0.202 58.014 58.200 0.028 0.000 1.083 280 S CB 1.427 64.678 63.200 0.086 0.000 0.971 280 S HN 1.358 nan 8.310 nan 0.000 0.478 281 G N 0.486 109.288 108.800 0.004 0.000 2.350 281 G HA2 0.572 4.532 3.960 -0.000 0.000 0.304 281 G HA3 0.572 4.532 3.960 -0.000 0.000 0.304 281 G C 0.011 174.829 174.900 -0.137 0.000 1.421 281 G CA -0.026 45.118 45.100 0.072 0.000 0.934 281 G HN 1.726 nan 8.290 nan 0.000 0.632 282 G N 0.340 109.136 108.800 -0.006 0.000 3.597 282 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.256 282 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.256 282 G C 0.370 175.301 174.900 0.052 0.000 1.792 282 G CA 1.135 46.206 45.100 -0.047 0.000 1.219 282 G HN 1.916 nan 8.290 nan 0.000 0.577 283 D N 1.787 122.193 120.400 0.010 0.000 3.035 283 D HA 0.378 5.018 4.640 -0.000 0.000 0.290 283 D C 0.701 177.002 176.300 0.003 0.000 1.360 283 D CA -0.165 53.849 54.000 0.022 0.000 0.862 283 D CB -0.085 40.730 40.800 0.026 0.000 1.078 283 D HN 0.415 nan 8.370 nan 0.000 0.487 284 N N 0.301 119.002 118.700 0.001 0.000 2.857 284 N HA -0.198 4.542 4.740 -0.000 0.000 0.242 284 N C -0.423 175.070 175.510 -0.028 0.000 0.983 284 N CA 1.063 54.096 53.050 -0.027 0.000 0.934 284 N CB -0.899 37.566 38.487 -0.036 0.000 1.115 284 N HN 0.468 nan 8.380 nan 0.000 0.593 285 K N 0.059 120.443 120.400 -0.026 0.000 2.118 285 K HA 0.652 4.972 4.320 -0.000 0.000 0.254 285 K C -0.421 176.155 176.600 -0.041 0.000 0.961 285 K CA -0.653 55.614 56.287 -0.033 0.000 0.876 285 K CB 2.118 34.602 32.500 -0.027 0.000 1.077 285 K HN -0.161 nan 8.250 nan 0.000 0.440 286 V N 1.824 121.717 119.914 -0.035 0.000 2.604 286 V HA 0.365 4.485 4.120 -0.000 0.000 0.305 286 V C -0.465 175.614 176.094 -0.025 0.000 1.043 286 V CA -0.651 61.634 62.300 -0.025 0.000 0.888 286 V CB 2.125 33.937 31.823 -0.019 0.000 0.995 286 V HN 0.974 nan 8.190 nan 0.000 0.429 287 T N 3.477 118.039 114.554 0.014 0.000 2.932 287 T HA 0.780 5.130 4.350 -0.000 0.000 0.289 287 T C -0.747 173.938 174.700 -0.025 0.000 1.039 287 T CA -0.753 61.326 62.100 -0.035 0.000 1.024 287 T CB 1.845 70.737 68.868 0.040 0.000 1.090 287 T HN 0.335 nan 8.240 nan 0.000 0.496 288 L N 1.176 122.256 121.223 -0.238 0.000 2.346 288 L HA 0.674 5.014 4.340 -0.000 0.000 0.274 288 L C -1.407 175.289 176.870 -0.289 0.000 1.007 288 L CA -0.831 53.950 54.840 -0.098 0.000 0.818 288 L CB 1.779 43.807 42.059 -0.052 0.000 1.284 288 L HN 0.737 nan 8.230 nan 0.000 0.424 289 W N 2.195 123.532 121.300 0.060 0.000 3.022 289 W HA 0.595 5.255 4.660 0.000 0.000 0.335 289 W C -0.486 176.254 176.519 0.368 0.000 1.133 289 W CA -0.635 56.814 57.345 0.174 0.000 1.219 289 W CB 1.754 31.272 29.460 0.096 0.000 1.409 289 W HN 0.204 nan 8.180 nan 0.000 0.507 290 K N 1.730 122.557 120.400 0.712 0.000 2.427 290 K HA 0.295 4.615 4.320 -0.000 0.000 0.252 290 K C -0.838 176.029 176.600 0.446 0.000 0.931 290 K CA -0.732 55.929 56.287 0.624 0.000 0.793 290 K CB 2.022 34.707 32.500 0.308 0.000 1.211 290 K HN 0.604 nan 8.250 nan 0.000 0.426 291 E N 2.673 122.737 120.200 -0.226 0.000 2.257 291 E HA 0.056 4.405 4.350 -0.000 0.000 0.278 291 E C -0.446 175.952 176.600 -0.337 0.000 1.049 291 E CA -0.348 55.492 56.400 -0.933 0.000 0.876 291 E CB 0.690 29.263 29.700 -1.878 0.000 1.035 291 E HN 0.614 nan 8.360 nan 0.000 0.419 292 S N 2.441 118.025 115.700 -0.193 0.000 2.589 292 S HA 0.003 4.473 4.470 -0.000 0.000 0.265 292 S C 1.174 175.712 174.600 -0.103 0.000 1.342 292 S CA -0.713 57.435 58.200 -0.087 0.000 1.005 292 S CB 1.438 64.622 63.200 -0.027 0.000 0.909 292 S HN 0.447 nan 8.310 nan 0.000 0.555 293 V N 1.024 120.905 119.914 -0.055 0.000 3.330 293 V HA -0.089 4.031 4.120 -0.000 0.000 0.273 293 V C 1.873 177.938 176.094 -0.048 0.000 1.179 293 V CA 2.027 64.300 62.300 -0.046 0.000 1.174 293 V CB -1.129 30.681 31.823 -0.022 0.000 0.794 293 V HN 0.941 nan 8.190 nan 0.000 0.527 294 D N -0.687 119.681 120.400 -0.053 0.000 2.366 294 D HA 0.157 4.797 4.640 -0.000 0.000 0.205 294 D C 1.820 178.083 176.300 -0.062 0.000 1.022 294 D CA 1.122 55.096 54.000 -0.043 0.000 0.868 294 D CB 1.121 41.908 40.800 -0.022 0.000 0.953 294 D HN 0.412 nan 8.370 nan 0.000 0.514 295 G N 0.854 109.585 108.800 -0.115 0.000 2.284 295 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 295 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 295 G C 0.390 175.189 174.900 -0.168 0.000 1.009 295 G CA 0.318 45.330 45.100 -0.146 0.000 0.625 295 G HN 0.464 nan 8.290 nan 0.000 0.501 296 Q N 0.206 119.958 119.800 -0.081 0.000 2.327 296 Q HA 0.532 4.872 4.340 -0.000 0.000 0.254 296 Q C -0.474 175.542 176.000 0.027 0.000 0.952 296 Q CA -0.395 55.419 55.803 0.018 0.000 0.884 296 Q CB 0.281 29.056 28.738 0.061 0.000 1.224 296 Q HN 0.384 nan 8.270 nan 0.000 0.422 297 W N 3.754 125.136 121.300 0.137 0.000 2.376 297 W HA 0.528 5.188 4.660 -0.000 0.000 0.322 297 W C -0.652 176.078 176.519 0.352 0.000 1.160 297 W CA -0.490 56.987 57.345 0.220 0.000 1.218 297 W CB 1.114 30.672 29.460 0.164 0.000 1.205 297 W HN 0.463 nan 8.180 nan 0.000 0.559 298 V N 0.457 120.778 119.914 0.678 0.000 3.001 298 V HA 0.507 4.627 4.120 -0.000 0.000 0.314 298 V C -0.668 175.573 176.094 0.246 0.000 1.099 298 V CA -1.636 60.943 62.300 0.464 0.000 0.989 298 V CB 1.209 33.144 31.823 0.187 0.000 1.040 298 V HN 0.623 nan 8.190 nan 0.000 0.434 299 C N 3.812 122.857 119.300 -0.426 0.000 2.373 299 C HA 0.506 4.966 4.460 -0.000 0.000 0.354 299 C C 1.758 176.488 174.990 -0.434 0.000 1.249 299 C CA -0.446 57.947 59.018 -1.040 0.000 1.784 299 C CB -1.485 25.546 27.740 -1.181 0.000 2.408 299 C HN 0.840 nan 8.230 nan 0.000 0.542 300 I N 4.192 124.574 120.570 -0.315 0.000 2.716 300 I HA 0.157 4.327 4.170 -0.000 0.000 0.259 300 I C 0.864 176.891 176.117 -0.151 0.000 1.172 300 I CA 0.500 61.712 61.300 -0.146 0.000 1.478 300 I CB -0.724 37.244 38.000 -0.054 0.000 1.104 300 I HN 0.726 nan 8.210 nan 0.000 0.439 301 S N -0.398 115.177 115.700 -0.208 0.000 2.656 301 S HA 0.286 4.756 4.470 -0.000 0.000 0.265 301 S C -1.570 172.931 174.600 -0.165 0.000 1.110 301 S CA -1.023 57.086 58.200 -0.151 0.000 0.821 301 S CB 2.166 65.312 63.200 -0.091 0.000 1.099 301 S HN 0.159 nan 8.310 nan 0.000 0.471 302 D N 1.039 121.371 120.400 -0.112 0.000 2.344 302 D HA 0.578 5.218 4.640 -0.000 0.000 0.239 302 D C -0.127 176.135 176.300 -0.063 0.000 1.064 302 D CA -0.275 53.670 54.000 -0.091 0.000 0.829 302 D CB 1.787 42.544 40.800 -0.071 0.000 1.129 302 D HN 0.528 nan 8.370 nan 0.000 0.506 303 V N 4.414 124.295 119.914 -0.056 0.000 2.953 303 V HA 0.423 4.543 4.120 -0.000 0.000 0.304 303 V C 0.757 176.829 176.094 -0.037 0.000 1.073 303 V CA -0.691 61.584 62.300 -0.042 0.000 1.064 303 V CB 0.681 32.482 31.823 -0.036 0.000 1.047 303 V HN 0.832 nan 8.190 nan 0.000 0.478 304 N N 0.000 118.680 118.700 -0.033 0.000 1.763 304 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 304 N CA 0.000 53.031 53.050 -0.031 0.000 0.885 304 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 304 N HN 0.000 nan 8.380 nan 0.000 0.667