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 2o8m_1_B DATA FIRST_RESID 28 DATA SEQUENCE QVEGEVQIVS TATQTFLATC INGVCWTVYH GAGTRTIASP KGPVIQMYTN DATA SEQUENCE VDQDLVGWPA PQGSRSLTPC TCGSSDLYLV TRHADVIPVR RRGDSRGSLL DATA SEQUENCE SPRPISYLKG SAGGPLLCPA GHAVGLFRAA VCTRGVAKAV DFIPVENLET DATA SEQUENCE TMRSG 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 28 Q HA 0.000 nan 4.340 nan 0.000 0.214 28 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 28 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 28 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 29 V N 2.698 122.609 119.914 -0.004 0.000 2.673 29 V HA 0.281 4.401 4.120 -0.000 0.000 0.303 29 V C 0.426 176.517 176.094 -0.004 0.000 1.046 29 V CA 0.406 62.704 62.300 -0.003 0.000 1.126 29 V CB 1.065 32.887 31.823 -0.002 0.000 0.934 29 V HN 0.891 nan 8.190 nan 0.000 0.487 30 E N 2.487 122.687 120.200 -0.001 0.000 2.207 30 E HA 0.650 5.000 4.350 -0.000 0.000 0.270 30 E C 0.066 176.668 176.600 0.003 0.000 0.927 30 E CA -0.585 55.815 56.400 -0.000 0.000 0.799 30 E CB 2.075 31.776 29.700 0.002 0.000 1.172 30 E HN 0.804 nan 8.360 nan 0.000 0.404 31 G N 1.077 109.879 108.800 0.003 0.000 2.416 31 G HA2 0.248 4.208 3.960 -0.000 0.000 0.329 31 G HA3 0.248 4.208 3.960 -0.000 0.000 0.329 31 G C -0.055 174.856 174.900 0.018 0.000 1.173 31 G CA -0.407 44.698 45.100 0.008 0.000 0.929 31 G HN 0.446 nan 8.290 nan 0.000 0.475 32 E N -0.047 120.169 120.200 0.028 0.000 2.299 32 E HA 0.074 4.424 4.350 -0.000 0.000 0.193 32 E C 0.735 177.369 176.600 0.056 0.000 0.998 32 E CA 0.372 56.798 56.400 0.045 0.000 0.851 32 E CB 0.554 30.283 29.700 0.048 0.000 0.795 32 E HN 0.230 nan 8.360 nan 0.000 0.492 33 V N 1.658 121.597 119.914 0.042 0.000 2.459 33 V HA 0.302 4.422 4.120 -0.000 0.000 0.295 33 V C -0.601 175.504 176.094 0.019 0.000 1.029 33 V CA -0.889 61.438 62.300 0.045 0.000 0.874 33 V CB 1.652 33.500 31.823 0.043 0.000 0.985 33 V HN -0.009 nan 8.190 nan 0.000 0.438 34 Q N 3.564 123.375 119.800 0.018 0.000 2.282 34 Q HA 0.629 4.969 4.340 -0.000 0.000 0.260 34 Q C -0.764 175.204 176.000 -0.053 0.000 0.964 34 Q CA -0.232 55.555 55.803 -0.026 0.000 0.880 34 Q CB 2.275 30.989 28.738 -0.039 0.000 1.286 34 Q HN 0.662 nan 8.270 nan 0.000 0.445 35 I N 3.036 123.555 120.570 -0.084 0.000 2.312 35 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 35 I C -0.139 175.866 176.117 -0.188 0.000 1.031 35 I CA -0.891 60.338 61.300 -0.119 0.000 1.293 35 I CB 0.360 38.301 38.000 -0.099 0.000 1.403 35 I HN 0.357 nan 8.210 nan 0.000 0.484 36 V N 2.896 122.623 119.914 -0.313 0.000 3.113 36 V HA 0.962 5.082 4.120 -0.000 0.000 0.316 36 V C -0.192 175.560 176.094 -0.571 0.000 1.125 36 V CA -0.480 61.553 62.300 -0.445 0.000 1.026 36 V CB 1.932 33.440 31.823 -0.525 0.000 1.080 36 V HN 0.803 nan 8.190 nan 0.000 0.444 37 S N 0.331 115.767 115.700 -0.439 0.000 2.565 37 S HA 0.817 5.287 4.470 -0.000 0.000 0.269 37 S C -0.438 174.104 174.600 -0.096 0.000 1.153 37 S CA -0.071 57.974 58.200 -0.259 0.000 0.835 37 S CB 1.511 64.638 63.200 -0.121 0.000 1.122 37 S HN 1.920 nan 8.310 nan 0.000 0.462 38 T N -1.589 113.003 114.554 0.063 0.000 2.841 38 T HA 0.812 5.162 4.350 -0.000 0.000 0.276 38 T C 1.413 176.146 174.700 0.056 0.000 1.003 38 T CA -0.410 61.741 62.100 0.085 0.000 0.995 38 T CB 0.820 69.788 68.868 0.167 0.000 1.260 38 T HN 1.364 nan 8.240 nan 0.000 0.581 39 A N 0.276 123.123 122.820 0.045 0.000 2.067 39 A HA 0.064 4.384 4.320 -0.000 0.000 0.219 39 A C 2.245 179.854 177.584 0.042 0.000 1.158 39 A CA 1.950 54.005 52.037 0.032 0.000 0.661 39 A CB -1.426 17.588 19.000 0.023 0.000 0.801 39 A HN 1.041 nan 8.150 nan 0.000 0.452 40 T N -3.157 111.434 114.554 0.061 0.000 3.000 40 T HA 0.260 4.610 4.350 -0.000 0.000 0.248 40 T C 0.636 175.387 174.700 0.086 0.000 1.034 40 T CA 0.345 62.482 62.100 0.061 0.000 1.060 40 T CB -0.080 68.817 68.868 0.049 0.000 0.983 40 T HN 0.667 nan 8.240 nan 0.000 0.482 41 Q N -0.047 119.834 119.800 0.136 0.000 2.553 41 Q HA 0.675 5.015 4.340 -0.000 0.000 0.293 41 Q C -1.484 174.673 176.000 0.261 0.000 1.038 41 Q CA -1.077 54.840 55.803 0.190 0.000 0.777 41 Q CB 1.906 30.758 28.738 0.190 0.000 1.487 41 Q HN 0.022 nan 8.270 nan 0.000 0.426 42 T N 0.514 115.227 114.554 0.266 0.000 2.861 42 T HA 0.772 5.122 4.350 -0.000 0.000 0.287 42 T C -1.423 173.471 174.700 0.323 0.000 1.003 42 T CA -0.359 61.836 62.100 0.159 0.000 0.977 42 T CB 0.720 69.610 68.868 0.037 0.000 0.996 42 T HN 0.552 nan 8.240 nan 0.000 0.448 43 F N 2.561 122.517 119.950 0.009 0.000 3.578 43 F HA 0.810 5.337 4.527 -0.000 0.000 0.328 43 F C -1.946 173.868 175.800 0.024 0.000 1.214 43 F CA -1.416 56.596 58.000 0.019 0.000 0.929 43 F CB 0.645 39.651 39.000 0.009 0.000 1.612 43 F HN 0.443 nan 8.300 nan 0.000 0.524 44 L N 0.688 122.045 121.223 0.223 0.000 2.309 44 L HA 0.924 5.264 4.340 -0.000 0.000 0.261 44 L C -0.888 176.095 176.870 0.189 0.000 1.021 44 L CA -1.263 53.643 54.840 0.109 0.000 0.823 44 L CB 2.017 44.159 42.059 0.139 0.000 1.366 44 L HN 0.982 nan 8.230 nan 0.000 0.423 45 A N 0.278 123.180 122.820 0.138 0.000 2.475 45 A HA 0.870 5.190 4.320 -0.000 0.000 0.301 45 A C -0.984 176.711 177.584 0.185 0.000 1.059 45 A CA -0.434 51.733 52.037 0.218 0.000 0.710 45 A CB 2.001 21.139 19.000 0.229 0.000 1.288 45 A HN 0.567 nan 8.150 nan 0.000 0.408 46 T N 0.924 115.623 114.554 0.241 0.000 2.848 46 T HA 0.422 4.772 4.350 -0.000 0.000 0.285 46 T C -0.717 174.147 174.700 0.274 0.000 0.995 46 T CA -0.225 62.003 62.100 0.214 0.000 0.970 46 T CB 0.857 69.843 68.868 0.196 0.000 0.976 46 T HN 0.707 nan 8.240 nan 0.000 0.441 47 C N 4.293 123.710 119.300 0.195 0.000 2.325 47 C HA 0.631 5.091 4.460 -0.000 0.000 0.347 47 C C 0.199 175.320 174.990 0.218 0.000 1.263 47 C CA -0.719 58.413 59.018 0.189 0.000 1.806 47 C CB -1.712 26.090 27.740 0.104 0.000 2.405 47 C HN 0.725 nan 8.230 nan 0.000 0.537 48 I N 4.310 125.080 120.570 0.334 0.000 2.512 48 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 48 I C -0.451 175.855 176.117 0.314 0.000 1.069 48 I CA -0.269 61.207 61.300 0.294 0.000 1.056 48 I CB 1.443 39.605 38.000 0.270 0.000 1.229 48 I HN 0.610 nan 8.210 nan 0.000 0.429 49 N N 4.799 123.603 118.700 0.173 0.000 2.738 49 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 49 N C 0.875 176.461 175.510 0.126 0.000 1.047 49 N CA 1.373 54.509 53.050 0.143 0.000 0.707 49 N CB -0.990 37.599 38.487 0.168 0.000 0.937 49 N HN 1.205 nan 8.380 nan 0.000 0.545 50 G N -2.841 106.012 108.800 0.088 0.000 2.168 50 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.263 50 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.263 50 G C -0.008 174.901 174.900 0.015 0.000 0.977 50 G CA 0.561 45.691 45.100 0.051 0.000 0.659 50 G HN 0.618 nan 8.290 nan 0.000 0.533 51 V N 0.032 119.935 119.914 -0.017 0.000 2.540 51 V HA 0.562 4.682 4.120 -0.000 0.000 0.302 51 V C 0.598 176.506 176.094 -0.310 0.000 1.035 51 V CA -0.596 61.543 62.300 -0.269 0.000 0.873 51 V CB 1.818 33.254 31.823 -0.645 0.000 0.992 51 V HN 0.608 nan 8.190 nan 0.000 0.428 52 C N 6.535 125.716 119.300 -0.199 0.000 2.256 52 C HA 0.594 5.054 4.460 -0.000 0.000 0.333 52 C C -0.411 174.597 174.990 0.029 0.000 1.183 52 C CA -0.873 58.164 59.018 0.031 0.000 1.692 52 C CB -1.441 26.402 27.740 0.173 0.000 2.274 52 C HN 0.812 nan 8.230 nan 0.000 0.509 53 W N 4.212 125.614 121.300 0.170 0.000 2.448 53 W HA 0.659 5.319 4.660 -0.000 0.000 0.339 53 W C 0.670 177.271 176.519 0.138 0.000 1.124 53 W CA -0.247 57.159 57.345 0.100 0.000 1.262 53 W CB 1.321 30.812 29.460 0.052 0.000 1.251 53 W HN 0.659 nan 8.180 nan 0.000 0.597 54 T N -0.270 114.488 114.554 0.339 0.000 2.665 54 T HA 0.477 4.827 4.350 -0.000 0.000 0.303 54 T C -1.296 173.486 174.700 0.137 0.000 1.334 54 T CA -0.746 61.522 62.100 0.280 0.000 1.011 54 T CB 0.490 69.625 68.868 0.445 0.000 1.573 54 T HN 0.449 nan 8.240 nan 0.000 0.492 55 V N 2.156 122.081 119.914 0.017 0.000 2.546 55 V HA 0.467 4.587 4.120 -0.000 0.000 0.284 55 V C 1.080 177.059 176.094 -0.192 0.000 1.050 55 V CA -0.409 61.797 62.300 -0.156 0.000 0.981 55 V CB 0.582 32.118 31.823 -0.478 0.000 0.990 55 V HN 0.927 nan 8.190 nan 0.000 0.474 56 Y N 4.540 124.744 120.300 -0.160 0.000 2.181 56 Y HA -0.243 4.307 4.550 -0.000 0.000 0.288 56 Y C 2.566 178.384 175.900 -0.137 0.000 1.146 56 Y CA 2.502 60.535 58.100 -0.111 0.000 1.164 56 Y CB -0.301 38.133 38.460 -0.044 0.000 0.982 56 Y HN 0.932 nan 8.280 nan 0.000 0.515 57 H N -2.252 116.786 119.070 -0.053 0.000 2.543 57 H HA 0.000 4.556 4.556 -0.000 0.000 0.286 57 H C 1.825 176.956 175.328 -0.330 0.000 1.037 57 H CA 1.088 57.042 56.048 -0.157 0.000 1.250 57 H CB -0.379 29.329 29.762 -0.090 0.000 1.373 57 H HN 0.485 nan 8.280 nan 0.000 0.580 58 G N 0.199 108.530 108.800 -0.781 0.000 2.662 58 G HA2 0.175 4.135 3.960 -0.000 0.000 0.207 58 G HA3 0.175 4.135 3.960 -0.000 0.000 0.207 58 G C 1.794 176.344 174.900 -0.582 0.000 1.154 58 G CA 0.457 44.886 45.100 -1.118 0.000 0.837 58 G HN 0.518 nan 8.290 nan 0.000 0.580 59 A N -0.176 122.488 122.820 -0.260 0.000 2.030 59 A HA 0.501 4.821 4.320 -0.000 0.000 0.215 59 A C 1.971 179.499 177.584 -0.093 0.000 1.164 59 A CA 1.529 53.644 52.037 0.131 0.000 0.697 59 A CB -0.718 18.500 19.000 0.364 0.000 0.827 59 A HN 1.701 nan 8.150 nan 0.000 0.457 60 G N -0.528 107.987 108.800 -0.476 0.000 2.583 60 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.292 60 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.292 60 G C 0.966 175.641 174.900 -0.376 0.000 1.203 60 G CA 1.623 46.266 45.100 -0.763 0.000 0.987 60 G HN 1.401 nan 8.290 nan 0.000 0.554 61 T N -0.946 113.547 114.554 -0.101 0.000 3.105 61 T HA 0.437 4.787 4.350 -0.000 0.000 0.253 61 T C 1.069 175.830 174.700 0.102 0.000 1.047 61 T CA 0.661 62.799 62.100 0.062 0.000 0.944 61 T CB 0.041 68.969 68.868 0.100 0.000 1.016 61 T HN 0.739 nan 8.240 nan 0.000 0.544 62 R N 2.535 123.109 120.500 0.124 0.000 2.758 62 R HA 0.280 4.620 4.340 -0.000 0.000 0.263 62 R C 0.831 177.346 176.300 0.359 0.000 1.010 62 R CA 0.493 56.711 56.100 0.197 0.000 1.114 62 R CB 0.171 30.588 30.300 0.195 0.000 0.985 62 R HN 0.520 nan 8.270 nan 0.000 0.439 63 T N -0.774 113.929 114.554 0.248 0.000 2.824 63 T HA 0.469 4.819 4.350 -0.000 0.000 0.277 63 T C 0.385 175.082 174.700 -0.004 0.000 0.975 63 T CA -0.830 61.420 62.100 0.251 0.000 0.966 63 T CB 0.905 69.826 68.868 0.087 0.000 1.054 63 T HN 0.497 nan 8.240 nan 0.000 0.533 64 I N 0.495 120.829 120.570 -0.393 0.000 2.493 64 I HA 0.622 4.792 4.170 -0.000 0.000 0.298 64 I C 0.330 176.214 176.117 -0.389 0.000 0.998 64 I CA -1.208 59.644 61.300 -0.747 0.000 1.137 64 I CB 1.368 38.421 38.000 -1.577 0.000 1.310 64 I HN 1.002 nan 8.210 nan 0.000 0.445 65 A N 4.999 127.632 122.820 -0.310 0.000 2.425 65 A HA 0.573 4.893 4.320 -0.000 0.000 0.242 65 A C -0.141 177.333 177.584 -0.184 0.000 1.077 65 A CA 0.403 52.322 52.037 -0.197 0.000 0.781 65 A CB 0.253 19.157 19.000 -0.159 0.000 1.020 65 A HN 0.857 nan 8.150 nan 0.000 0.494 66 S N 0.498 116.122 115.700 -0.127 0.000 2.588 66 S HA 0.625 5.095 4.470 -0.000 0.000 0.269 66 S C -2.702 171.854 174.600 -0.074 0.000 1.157 66 S CA -0.773 57.365 58.200 -0.103 0.000 0.824 66 S CB 1.125 64.267 63.200 -0.096 0.000 1.126 66 S HN 0.264 nan 8.310 nan 0.000 0.464 67 P HA 0.122 nan 4.420 nan 0.000 0.225 67 P C 0.378 177.653 177.300 -0.041 0.000 1.148 67 P CA 0.932 64.003 63.100 -0.048 0.000 0.779 67 P CB 0.014 31.688 31.700 -0.042 0.000 0.780 68 K N -1.137 119.238 120.400 -0.042 0.000 2.373 68 K HA 0.414 4.734 4.320 -0.000 0.000 0.202 68 K C 0.690 177.269 176.600 -0.035 0.000 1.025 68 K CA 0.172 56.438 56.287 -0.034 0.000 1.115 68 K CB 0.612 33.093 32.500 -0.031 0.000 0.858 68 K HN 0.121 nan 8.250 nan 0.000 0.525 69 G N 2.503 111.277 108.800 -0.043 0.000 2.462 69 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.685 69 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.685 69 G C -3.057 171.812 174.900 -0.052 0.000 1.295 69 G CA -1.320 43.755 45.100 -0.042 0.000 0.941 69 G HN -0.144 nan 8.290 nan 0.000 0.554 70 P HA 0.378 nan 4.420 nan 0.000 0.265 70 P C -0.105 177.173 177.300 -0.037 0.000 1.193 70 P CA 0.058 63.127 63.100 -0.051 0.000 0.765 70 P CB 1.078 32.764 31.700 -0.024 0.000 0.823 71 V N 5.048 124.931 119.914 -0.052 0.000 2.417 71 V HA 0.306 4.426 4.120 -0.000 0.000 0.291 71 V C 0.856 177.008 176.094 0.097 0.000 1.024 71 V CA -0.917 61.379 62.300 -0.007 0.000 0.861 71 V CB 1.289 33.086 31.823 -0.043 0.000 0.985 71 V HN 0.471 nan 8.190 nan 0.000 0.436 72 I N 1.849 122.487 120.570 0.113 0.000 2.662 72 I HA 0.428 4.598 4.170 -0.000 0.000 0.291 72 I C 0.404 176.654 176.117 0.222 0.000 1.046 72 I CA -0.307 61.090 61.300 0.161 0.000 1.361 72 I CB 0.468 38.509 38.000 0.068 0.000 1.429 72 I HN 0.603 nan 8.210 nan 0.000 0.558 73 Q N 3.837 123.727 119.800 0.150 0.000 2.349 73 Q HA 0.086 4.426 4.340 -0.000 0.000 0.287 73 Q C 0.416 176.315 176.000 -0.167 0.000 1.044 73 Q CA 0.316 56.043 55.803 -0.128 0.000 0.918 73 Q CB 1.266 29.850 28.738 -0.256 0.000 1.242 73 Q HN 0.756 nan 8.270 nan 0.000 0.405 74 M N 1.288 120.713 119.600 -0.292 0.000 2.394 74 M HA 0.018 4.498 4.480 -0.000 0.000 0.266 74 M C -0.512 175.316 176.300 -0.788 0.000 1.098 74 M CA 1.114 56.084 55.300 -0.550 0.000 1.149 74 M CB 0.553 32.733 32.600 -0.701 0.000 1.369 74 M HN 0.522 nan 8.290 nan 0.000 0.450 75 Y N -1.185 119.015 120.300 -0.167 0.000 2.524 75 Y HA 0.425 4.975 4.550 -0.000 0.000 0.347 75 Y C -0.550 175.303 175.900 -0.078 0.000 1.005 75 Y CA -1.251 56.803 58.100 -0.076 0.000 1.025 75 Y CB 1.765 40.234 38.460 0.016 0.000 1.275 75 Y HN -0.274 nan 8.280 nan 0.000 0.460 76 T N 2.418 117.051 114.554 0.132 0.000 3.050 76 T HA 0.227 4.577 4.350 -0.000 0.000 0.310 76 T C -1.292 173.431 174.700 0.037 0.000 0.978 76 T CA -0.887 61.255 62.100 0.071 0.000 1.013 76 T CB 0.551 69.448 68.868 0.048 0.000 1.000 76 T HN 0.524 nan 8.240 nan 0.000 0.447 77 N N 3.381 122.089 118.700 0.014 0.000 2.746 77 N HA 0.205 4.945 4.740 -0.000 0.000 0.250 77 N C 1.062 176.475 175.510 -0.162 0.000 1.146 77 N CA -0.341 52.681 53.050 -0.048 0.000 0.828 77 N CB 1.127 39.615 38.487 0.002 0.000 1.158 77 N HN 0.288 nan 8.380 nan 0.000 0.519 78 V N 1.675 121.391 119.914 -0.331 0.000 2.392 78 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 78 V C 1.616 177.547 176.094 -0.272 0.000 1.059 78 V CA 1.546 63.511 62.300 -0.558 0.000 1.051 78 V CB -0.183 31.239 31.823 -0.669 0.000 0.658 78 V HN 0.503 nan 8.190 nan 0.000 0.455 79 D N -0.185 120.113 120.400 -0.170 0.000 2.117 79 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 79 D C 2.239 178.491 176.300 -0.081 0.000 0.982 79 D CA 1.214 55.150 54.000 -0.107 0.000 0.828 79 D CB -0.178 40.572 40.800 -0.083 0.000 0.967 79 D HN 0.506 nan 8.370 nan 0.000 0.464 80 Q N 0.143 119.898 119.800 -0.075 0.000 2.444 80 Q HA -0.020 4.320 4.340 -0.000 0.000 0.206 80 Q C -0.303 175.679 176.000 -0.031 0.000 0.948 80 Q CA 0.016 55.784 55.803 -0.058 0.000 0.946 80 Q CB 0.373 29.072 28.738 -0.065 0.000 1.027 80 Q HN 0.072 nan 8.270 nan 0.000 0.513 81 D N 0.223 120.608 120.400 -0.025 0.000 2.708 81 D HA -0.197 4.443 4.640 -0.000 0.000 0.236 81 D C -1.482 174.866 176.300 0.081 0.000 1.146 81 D CA 0.496 54.530 54.000 0.057 0.000 0.662 81 D CB -0.909 39.948 40.800 0.095 0.000 1.059 81 D HN 0.175 nan 8.370 nan 0.000 0.428 82 L N 0.027 121.288 121.223 0.064 0.000 2.381 82 L HA 0.784 5.124 4.340 -0.000 0.000 0.268 82 L C -0.833 176.128 176.870 0.153 0.000 0.997 82 L CA -0.796 54.106 54.840 0.104 0.000 0.818 82 L CB 2.126 44.216 42.059 0.052 0.000 1.310 82 L HN 0.068 nan 8.230 nan 0.000 0.416 83 V N 1.000 121.003 119.914 0.149 0.000 3.049 83 V HA 1.085 5.205 4.120 -0.000 0.000 0.309 83 V C -0.634 175.388 176.094 -0.122 0.000 1.148 83 V CA 0.170 62.458 62.300 -0.021 0.000 0.990 83 V CB 1.630 33.328 31.823 -0.209 0.000 1.039 83 V HN 1.052 nan 8.190 nan 0.000 0.430 84 G N 2.396 110.970 108.800 -0.375 0.000 2.706 84 G HA2 0.676 4.636 3.960 -0.000 0.000 0.297 84 G HA3 0.676 4.636 3.960 -0.000 0.000 0.297 84 G C -1.644 172.925 174.900 -0.551 0.000 1.403 84 G CA -0.611 44.145 45.100 -0.573 0.000 0.954 84 G HN 0.792 nan 8.290 nan 0.000 0.500 85 W N 0.007 121.182 121.300 -0.207 0.000 2.967 85 W HA 0.462 5.122 4.660 -0.000 0.000 0.342 85 W C -2.405 174.003 176.519 -0.185 0.000 1.162 85 W CA -1.866 55.385 57.345 -0.157 0.000 1.085 85 W CB 1.737 31.139 29.460 -0.098 0.000 1.460 85 W HN 0.265 nan 8.180 nan 0.000 0.584 86 P HA 0.112 nan 4.420 nan 0.000 0.271 86 P C -0.311 177.008 177.300 0.032 0.000 1.216 86 P CA 0.138 63.254 63.100 0.026 0.000 0.776 86 P CB 0.388 32.095 31.700 0.012 0.000 0.881 87 A N 5.355 128.179 122.820 0.006 0.000 2.567 87 A HA 0.249 4.569 4.320 -0.000 0.000 0.240 87 A C -1.618 175.962 177.584 -0.007 0.000 1.053 87 A CA -0.414 51.628 52.037 0.009 0.000 0.755 87 A CB -1.249 17.759 19.000 0.013 0.000 0.978 87 A HN 0.427 nan 8.150 nan 0.000 0.507 88 P HA 0.204 nan 4.420 nan 0.000 0.279 88 P C -0.557 176.722 177.300 -0.036 0.000 1.276 88 P CA -0.535 62.536 63.100 -0.049 0.000 0.801 88 P CB 0.492 32.142 31.700 -0.084 0.000 1.127 89 Q N -0.853 118.922 119.800 -0.042 0.000 2.392 89 Q HA 0.361 4.701 4.340 -0.000 0.000 0.262 89 Q C 1.057 177.039 176.000 -0.031 0.000 1.003 89 Q CA 0.891 56.675 55.803 -0.032 0.000 0.888 89 Q CB -0.137 28.580 28.738 -0.035 0.000 1.260 89 Q HN 0.870 nan 8.270 nan 0.000 0.435 90 G N 1.021 109.808 108.800 -0.022 0.000 2.143 90 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.249 90 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.249 90 G C 0.081 174.973 174.900 -0.013 0.000 0.981 90 G CA 0.346 45.435 45.100 -0.019 0.000 0.665 90 G HN 0.730 nan 8.290 nan 0.000 0.528 91 S N -1.182 114.513 115.700 -0.009 0.000 2.664 91 S HA 0.889 5.359 4.470 -0.000 0.000 0.304 91 S C -0.194 174.412 174.600 0.010 0.000 1.099 91 S CA -0.596 57.605 58.200 0.002 0.000 1.003 91 S CB 2.809 66.013 63.200 0.006 0.000 1.092 91 S HN 0.602 nan 8.310 nan 0.000 0.525 92 R N 0.147 120.658 120.500 0.019 0.000 2.698 92 R HA 0.533 4.873 4.340 -0.000 0.000 0.275 92 R C -1.192 175.129 176.300 0.034 0.000 1.001 92 R CA -0.479 55.633 56.100 0.021 0.000 0.896 92 R CB 2.402 32.713 30.300 0.017 0.000 1.218 92 R HN 0.750 nan 8.270 nan 0.000 0.462 93 S N 2.134 117.855 115.700 0.035 0.000 2.525 93 S HA 0.321 4.791 4.470 -0.000 0.000 0.278 93 S C -0.712 173.908 174.600 0.034 0.000 1.234 93 S CA -0.591 57.639 58.200 0.050 0.000 1.058 93 S CB 0.947 64.180 63.200 0.055 0.000 0.983 93 S HN 0.350 nan 8.310 nan 0.000 0.495 94 L N 3.795 125.046 121.223 0.047 0.000 2.334 94 L HA 0.443 4.783 4.340 -0.000 0.000 0.277 94 L C 0.192 177.047 176.870 -0.026 0.000 1.075 94 L CA 0.284 55.135 54.840 0.018 0.000 0.804 94 L CB 0.973 43.061 42.059 0.049 0.000 1.174 94 L HN 0.540 nan 8.230 nan 0.000 0.438 95 T N 6.378 120.853 114.554 -0.131 0.000 2.884 95 T HA 0.335 4.685 4.350 -0.000 0.000 0.298 95 T C -2.398 172.191 174.700 -0.185 0.000 0.998 95 T CA -0.652 61.300 62.100 -0.246 0.000 1.124 95 T CB 0.758 69.285 68.868 -0.570 0.000 0.931 95 T HN 0.494 nan 8.240 nan 0.000 0.531 96 P HA 0.180 nan 4.420 nan 0.000 0.275 96 P C -0.150 177.183 177.300 0.055 0.000 1.228 96 P CA -0.707 62.385 63.100 -0.014 0.000 0.786 96 P CB 0.377 32.069 31.700 -0.013 0.000 0.927 97 C N 2.981 122.346 119.300 0.110 0.000 2.637 97 C HA 0.292 4.752 4.460 -0.000 0.000 0.418 97 C C 1.468 176.521 174.990 0.104 0.000 1.319 97 C CA 0.883 59.997 59.018 0.160 0.000 1.949 97 C CB -1.206 26.590 27.740 0.092 0.000 2.639 97 C HN 0.778 nan 8.230 nan 0.000 0.594 98 T N 0.715 115.340 114.554 0.118 0.000 3.170 98 T HA 0.068 4.418 4.350 -0.000 0.000 0.288 98 T C 0.900 175.628 174.700 0.048 0.000 0.992 98 T CA 0.438 62.580 62.100 0.071 0.000 0.909 98 T CB -0.881 68.031 68.868 0.074 0.000 1.133 98 T HN 0.999 nan 8.240 nan 0.000 0.530 99 C N 0.219 119.541 119.300 0.037 0.000 2.735 99 C HA 0.691 5.151 4.460 -0.000 0.000 0.271 99 C C 2.355 177.353 174.990 0.013 0.000 1.281 99 C CA 0.141 59.167 59.018 0.014 0.000 1.719 99 C CB -1.173 26.561 27.740 -0.010 0.000 2.024 99 C HN 0.895 nan 8.230 nan 0.000 0.566 100 G N 1.563 110.374 108.800 0.018 0.000 2.166 100 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 100 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 100 G C 0.264 175.171 174.900 0.011 0.000 0.986 100 G CA 0.780 45.890 45.100 0.017 0.000 0.683 100 G HN 1.142 nan 8.290 nan 0.000 0.527 101 S N -0.858 114.845 115.700 0.005 0.000 2.569 101 S HA 0.477 4.947 4.470 -0.000 0.000 0.274 101 S C 1.497 176.091 174.600 -0.010 0.000 1.353 101 S CA 0.922 59.121 58.200 -0.001 0.000 1.023 101 S CB 0.961 64.162 63.200 0.000 0.000 0.876 101 S HN 0.589 nan 8.310 nan 0.000 0.540 102 S N 1.365 117.054 115.700 -0.018 0.000 2.539 102 S HA 0.199 4.669 4.470 -0.000 0.000 0.221 102 S C -0.709 173.844 174.600 -0.077 0.000 0.987 102 S CA -0.406 57.777 58.200 -0.028 0.000 0.929 102 S CB 0.076 63.270 63.200 -0.011 0.000 0.832 102 S HN 0.701 nan 8.310 nan 0.000 0.492 103 D N 2.624 122.968 120.400 -0.093 0.000 2.411 103 D HA 0.326 4.966 4.640 -0.000 0.000 0.225 103 D C -0.257 175.836 176.300 -0.345 0.000 1.156 103 D CA 0.105 53.988 54.000 -0.195 0.000 0.874 103 D CB 0.724 41.473 40.800 -0.085 0.000 1.034 103 D HN 0.264 nan 8.370 nan 0.000 0.502 104 L N 1.567 122.492 121.223 -0.496 0.000 2.331 104 L HA 0.538 4.878 4.340 -0.000 0.000 0.268 104 L C -0.757 175.590 176.870 -0.871 0.000 1.015 104 L CA -1.096 53.452 54.840 -0.487 0.000 0.807 104 L CB 0.994 42.864 42.059 -0.316 0.000 1.293 104 L HN 0.218 nan 8.230 nan 0.000 0.451 105 Y N 1.095 121.345 120.300 -0.084 0.000 2.315 105 Y HA 0.402 4.952 4.550 -0.000 0.000 0.324 105 Y C -0.582 175.270 175.900 -0.080 0.000 1.062 105 Y CA -0.583 57.478 58.100 -0.065 0.000 1.159 105 Y CB 1.841 40.275 38.460 -0.043 0.000 1.145 105 Y HN 0.292 nan 8.280 nan 0.000 0.442 106 L N 4.406 125.632 121.223 0.005 0.000 2.292 106 L HA 0.767 5.107 4.340 -0.000 0.000 0.284 106 L C -1.063 175.792 176.870 -0.024 0.000 1.065 106 L CA -0.393 54.410 54.840 -0.061 0.000 0.806 106 L CB 0.893 42.837 42.059 -0.191 0.000 1.175 106 L HN 0.407 nan 8.230 nan 0.000 0.431 107 V N 4.318 124.222 119.914 -0.015 0.000 2.370 107 V HA 0.464 4.584 4.120 -0.000 0.000 0.279 107 V C 0.626 176.702 176.094 -0.030 0.000 1.029 107 V CA -0.178 62.119 62.300 -0.006 0.000 0.870 107 V CB 1.136 32.970 31.823 0.018 0.000 0.984 107 V HN 0.962 nan 8.190 nan 0.000 0.451 108 T N 2.103 116.621 114.554 -0.061 0.000 2.862 108 T HA 0.312 4.662 4.350 -0.000 0.000 0.276 108 T C 1.203 175.845 174.700 -0.095 0.000 0.974 108 T CA -0.440 61.605 62.100 -0.091 0.000 0.966 108 T CB 0.845 69.608 68.868 -0.176 0.000 1.072 108 T HN 0.749 nan 8.240 nan 0.000 0.538 109 R N -0.213 120.185 120.500 -0.170 0.000 2.285 109 R HA -0.049 4.291 4.340 -0.000 0.000 0.213 109 R C 1.012 177.097 176.300 -0.357 0.000 1.068 109 R CA 1.064 57.012 56.100 -0.253 0.000 1.004 109 R CB -0.555 29.555 30.300 -0.316 0.000 0.873 109 R HN 0.690 nan 8.270 nan 0.000 0.467 110 H N 0.165 119.191 119.070 -0.072 0.000 2.529 110 H HA 0.339 4.895 4.556 -0.000 0.000 0.277 110 H C 0.871 176.167 175.328 -0.053 0.000 1.004 110 H CA 0.364 56.371 56.048 -0.068 0.000 1.167 110 H CB 1.091 30.789 29.762 -0.107 0.000 1.445 110 H HN 0.403 nan 8.280 nan 0.000 0.554 111 A N 0.876 123.703 122.820 0.012 0.000 2.952 111 A HA -0.185 4.134 4.320 -0.000 0.000 0.252 111 A C -0.131 177.465 177.584 0.021 0.000 1.323 111 A CA 0.782 52.827 52.037 0.013 0.000 0.957 111 A CB -1.770 17.243 19.000 0.022 0.000 1.130 111 A HN 0.342 nan 8.150 nan 0.000 0.799 112 D N -0.486 119.918 120.400 0.007 0.000 2.313 112 D HA 0.477 5.117 4.640 -0.000 0.000 0.247 112 D C 0.100 176.418 176.300 0.031 0.000 1.094 112 D CA 0.185 54.201 54.000 0.027 0.000 0.925 112 D CB 1.557 42.344 40.800 -0.021 0.000 1.188 112 D HN 0.254 nan 8.370 nan 0.000 0.430 113 V N 2.956 122.914 119.914 0.074 0.000 2.384 113 V HA 0.343 4.463 4.120 -0.000 0.000 0.287 113 V C 0.262 176.435 176.094 0.131 0.000 1.020 113 V CA -0.652 61.698 62.300 0.084 0.000 0.850 113 V CB 1.270 33.131 31.823 0.062 0.000 0.987 113 V HN 0.329 nan 8.190 nan 0.000 0.436 114 I N 7.317 127.957 120.570 0.116 0.000 2.354 114 I HA 0.376 4.546 4.170 -0.000 0.000 0.286 114 I C -2.474 173.686 176.117 0.072 0.000 1.007 114 I CA -2.029 59.333 61.300 0.103 0.000 1.167 114 I CB 2.133 40.171 38.000 0.064 0.000 1.320 114 I HN 0.386 nan 8.210 nan 0.000 0.458 115 P HA 0.178 nan 4.420 nan 0.000 0.271 115 P C -0.870 176.344 177.300 -0.143 0.000 1.220 115 P CA -0.057 63.004 63.100 -0.065 0.000 0.768 115 P CB 0.953 32.668 31.700 0.025 0.000 0.848 116 V N 4.043 123.797 119.914 -0.266 0.000 2.760 116 V HA 0.475 4.595 4.120 -0.000 0.000 0.309 116 V C -0.021 175.958 176.094 -0.191 0.000 1.077 116 V CA -0.801 61.395 62.300 -0.173 0.000 0.910 116 V CB 2.340 34.078 31.823 -0.142 0.000 1.008 116 V HN 0.352 nan 8.190 nan 0.000 0.424 117 R N 3.335 123.775 120.500 -0.101 0.000 2.229 117 R HA 0.450 4.790 4.340 -0.000 0.000 0.328 117 R C -0.053 176.236 176.300 -0.018 0.000 1.009 117 R CA -0.422 55.633 56.100 -0.075 0.000 0.864 117 R CB 0.688 30.960 30.300 -0.046 0.000 1.085 117 R HN 0.739 nan 8.270 nan 0.000 0.453 118 R N 3.469 123.964 120.500 -0.009 0.000 2.449 118 R HA 0.064 4.404 4.340 -0.000 0.000 0.296 118 R C -0.010 176.329 176.300 0.065 0.000 1.047 118 R CA 0.072 56.217 56.100 0.076 0.000 1.018 118 R CB 0.567 30.916 30.300 0.083 0.000 0.962 118 R HN 0.625 nan 8.270 nan 0.000 0.428 119 R N 2.488 123.038 120.500 0.084 0.000 2.335 119 R HA 0.269 4.609 4.340 -0.000 0.000 0.210 119 R C 0.386 176.703 176.300 0.028 0.000 0.892 119 R CA 0.484 56.610 56.100 0.043 0.000 1.048 119 R CB 1.429 31.748 30.300 0.033 0.000 1.067 119 R HN 0.823 nan 8.270 nan 0.000 0.524 120 G N -0.472 108.350 108.800 0.037 0.000 2.489 120 G HA2 0.105 4.065 3.960 -0.000 0.000 0.305 120 G HA3 0.105 4.065 3.960 -0.000 0.000 0.305 120 G C -0.583 174.303 174.900 -0.022 0.000 1.311 120 G CA -0.507 44.590 45.100 -0.005 0.000 0.813 120 G HN -0.215 nan 8.290 nan 0.000 0.480 121 D N 0.049 120.407 120.400 -0.069 0.000 2.133 121 D HA -0.120 4.520 4.640 -0.000 0.000 0.192 121 D C 2.300 178.406 176.300 -0.324 0.000 1.001 121 D CA 2.416 56.356 54.000 -0.100 0.000 0.844 121 D CB 0.030 40.771 40.800 -0.099 0.000 0.944 121 D HN 0.520 nan 8.370 nan 0.000 0.447 122 S N -1.513 113.875 115.700 -0.521 0.000 2.809 122 S HA 0.406 4.876 4.470 -0.000 0.000 0.248 122 S C 0.119 174.144 174.600 -0.958 0.000 1.071 122 S CA -0.767 56.788 58.200 -1.075 0.000 1.059 122 S CB 0.969 63.825 63.200 -0.573 0.000 0.923 122 S HN -0.020 nan 8.310 nan 0.000 0.516 123 R N 0.385 120.565 120.500 -0.533 0.000 2.725 123 R HA 0.801 5.141 4.340 -0.000 0.000 0.277 123 R C -0.650 175.767 176.300 0.195 0.000 0.987 123 R CA 0.088 56.128 56.100 -0.100 0.000 0.901 123 R CB 1.645 31.905 30.300 -0.066 0.000 1.207 123 R HN 0.342 nan 8.270 nan 0.000 0.463 124 G N 0.785 109.728 108.800 0.238 0.000 2.733 124 G HA2 0.452 4.412 3.960 -0.000 0.000 0.297 124 G HA3 0.452 4.412 3.960 -0.000 0.000 0.297 124 G C -1.577 173.384 174.900 0.103 0.000 1.422 124 G CA -0.520 44.694 45.100 0.190 0.000 0.942 124 G HN 0.688 nan 8.290 nan 0.000 0.510 125 S N 0.793 116.523 115.700 0.050 0.000 2.475 125 S HA 0.679 5.149 4.470 -0.000 0.000 0.298 125 S C -0.262 174.340 174.600 0.002 0.000 1.119 125 S CA -0.748 57.469 58.200 0.028 0.000 1.085 125 S CB 1.656 64.868 63.200 0.019 0.000 1.028 125 S HN 0.472 nan 8.310 nan 0.000 0.489 126 L N 3.035 124.260 121.223 0.004 0.000 2.453 126 L HA 0.184 4.524 4.340 -0.000 0.000 0.272 126 L C 1.518 178.379 176.870 -0.014 0.000 1.182 126 L CA 0.179 55.012 54.840 -0.011 0.000 0.858 126 L CB 0.017 42.077 42.059 0.002 0.000 1.120 126 L HN 0.805 nan 8.230 nan 0.000 0.474 127 L N 0.809 122.018 121.223 -0.024 0.000 2.141 127 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 127 L C 0.318 177.181 176.870 -0.012 0.000 1.094 127 L CA 0.925 55.754 54.840 -0.019 0.000 0.763 127 L CB -0.262 41.785 42.059 -0.019 0.000 0.908 127 L HN 0.623 nan 8.230 nan 0.000 0.437 128 S N -0.476 115.217 115.700 -0.011 0.000 2.774 128 S HA 0.405 4.874 4.470 -0.000 0.000 0.297 128 S C -2.341 172.246 174.600 -0.021 0.000 1.143 128 S CA -1.029 57.160 58.200 -0.018 0.000 1.090 128 S CB 1.746 64.930 63.200 -0.026 0.000 1.019 128 S HN -0.119 nan 8.310 nan 0.000 0.482 129 P HA 0.149 nan 4.420 nan 0.000 0.267 129 P C -0.206 177.077 177.300 -0.029 0.000 1.201 129 P CA -0.042 63.053 63.100 -0.008 0.000 0.775 129 P CB 0.503 32.201 31.700 -0.004 0.000 0.854 130 R N 2.031 122.526 120.500 -0.009 0.000 2.837 130 R HA 0.501 4.841 4.340 -0.000 0.000 0.271 130 R C -2.683 173.627 176.300 0.016 0.000 0.993 130 R CA -2.326 53.751 56.100 -0.039 0.000 0.931 130 R CB 0.893 31.183 30.300 -0.015 0.000 1.206 130 R HN 0.228 nan 8.270 nan 0.000 0.474 131 P HA 0.039 nan 4.420 nan 0.000 0.269 131 P C 1.081 178.449 177.300 0.113 0.000 1.209 131 P CA -0.338 62.792 63.100 0.050 0.000 0.776 131 P CB 0.565 32.290 31.700 0.041 0.000 0.876 132 I N 2.720 123.351 120.570 0.102 0.000 2.248 132 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 132 I C 1.819 178.030 176.117 0.156 0.000 1.107 132 I CA 2.361 63.736 61.300 0.126 0.000 1.373 132 I CB -1.084 36.975 38.000 0.098 0.000 1.055 132 I HN 0.370 nan 8.210 nan 0.000 0.418 133 S N -0.167 115.620 115.700 0.145 0.000 2.419 133 S HA -0.294 4.176 4.470 -0.000 0.000 0.235 133 S C 2.153 176.881 174.600 0.212 0.000 1.019 133 S CA 1.122 59.416 58.200 0.157 0.000 0.982 133 S CB -1.220 62.056 63.200 0.126 0.000 0.789 133 S HN 0.555 nan 8.310 nan 0.000 0.490 134 Y N 1.472 121.822 120.300 0.082 0.000 2.333 134 Y HA 0.117 4.667 4.550 -0.000 0.000 0.290 134 Y C 1.594 177.569 175.900 0.126 0.000 1.144 134 Y CA 0.941 59.094 58.100 0.088 0.000 1.228 134 Y CB -0.144 38.345 38.460 0.048 0.000 0.985 134 Y HN 0.249 nan 8.280 nan 0.000 0.542 135 L N -0.415 120.914 121.223 0.177 0.000 2.590 135 L HA 0.119 4.459 4.340 -0.000 0.000 0.227 135 L C 0.566 177.562 176.870 0.210 0.000 1.099 135 L CA 0.231 55.149 54.840 0.130 0.000 0.872 135 L CB -0.482 41.671 42.059 0.156 0.000 1.088 135 L HN -0.189 nan 8.230 nan 0.000 0.479 136 K N 1.106 121.620 120.400 0.191 0.000 2.511 136 K HA 0.305 4.625 4.320 -0.000 0.000 0.280 136 K C 1.233 177.928 176.600 0.159 0.000 1.008 136 K CA 1.040 57.435 56.287 0.181 0.000 1.050 136 K CB -0.152 32.440 32.500 0.153 0.000 0.889 136 K HN 0.266 nan 8.250 nan 0.000 0.484 137 G N 2.560 111.465 108.800 0.174 0.000 2.143 137 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.249 137 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.249 137 G C 0.610 175.612 174.900 0.168 0.000 0.981 137 G CA 0.508 45.704 45.100 0.160 0.000 0.665 137 G HN 0.556 nan 8.290 nan 0.000 0.528 138 S N -0.244 115.606 115.700 0.249 0.000 2.524 138 S HA 0.569 5.039 4.470 -0.000 0.000 0.215 138 S C 1.468 176.349 174.600 0.468 0.000 0.986 138 S CA 0.682 59.062 58.200 0.300 0.000 0.911 138 S CB 0.452 63.795 63.200 0.239 0.000 0.805 138 S HN 1.590 nan 8.310 nan 0.000 0.501 139 A N 0.989 124.003 122.820 0.322 0.000 2.567 139 A HA 0.461 4.780 4.320 -0.000 0.000 0.240 139 A C 1.500 179.192 177.584 0.179 0.000 1.053 139 A CA 0.777 52.837 52.037 0.038 0.000 0.755 139 A CB -0.611 18.316 19.000 -0.122 0.000 0.978 139 A HN 0.930 nan 8.150 nan 0.000 0.507 140 G N 1.457 110.357 108.800 0.167 0.000 2.232 140 G HA2 0.020 3.980 3.960 -0.000 0.000 0.226 140 G HA3 0.020 3.980 3.960 -0.000 0.000 0.226 140 G C 0.947 175.987 174.900 0.233 0.000 0.996 140 G CA 0.333 45.563 45.100 0.216 0.000 0.626 140 G HN 1.950 nan 8.290 nan 0.000 0.509 141 G N 0.826 109.784 108.800 0.262 0.000 2.634 141 G HA2 0.598 4.558 3.960 -0.000 0.000 0.255 141 G HA3 0.598 4.558 3.960 -0.000 0.000 0.255 141 G C -2.101 172.910 174.900 0.185 0.000 1.205 141 G CA -0.212 45.011 45.100 0.206 0.000 0.884 141 G HN 0.363 nan 8.290 nan 0.000 0.549 142 P HA 0.443 nan 4.420 nan 0.000 0.287 142 P C -1.137 176.179 177.300 0.026 0.000 1.279 142 P CA -0.746 62.399 63.100 0.076 0.000 0.867 142 P CB 2.043 33.782 31.700 0.065 0.000 1.127 143 L N 2.132 123.331 121.223 -0.039 0.000 2.298 143 L HA 0.408 4.748 4.340 -0.000 0.000 0.284 143 L C 0.170 176.993 176.870 -0.079 0.000 1.013 143 L CA -0.242 54.524 54.840 -0.123 0.000 0.824 143 L CB 0.834 42.681 42.059 -0.354 0.000 1.221 143 L HN 0.205 nan 8.230 nan 0.000 0.418 144 L N 2.462 123.692 121.223 0.012 0.000 2.352 144 L HA 0.651 4.991 4.340 -0.000 0.000 0.269 144 L C 0.369 177.312 176.870 0.121 0.000 1.034 144 L CA -0.892 53.992 54.840 0.073 0.000 0.806 144 L CB 1.582 43.706 42.059 0.108 0.000 1.244 144 L HN 0.701 nan 8.230 nan 0.000 0.447 145 C N -0.487 118.873 119.300 0.100 0.000 2.478 145 C HA 0.489 4.949 4.460 -0.000 0.000 0.379 145 C C -1.263 173.824 174.990 0.161 0.000 1.470 145 C CA -1.269 57.809 59.018 0.101 0.000 2.066 145 C CB 0.833 28.586 27.740 0.022 0.000 2.001 145 C HN 0.640 nan 8.230 nan 0.000 0.550 146 P HA 0.023 nan 4.420 nan 0.000 0.219 146 P C 1.228 178.491 177.300 -0.062 0.000 1.146 146 P CA 2.424 65.575 63.100 0.085 0.000 0.808 146 P CB -0.169 31.575 31.700 0.073 0.000 0.779 147 A N -1.094 121.646 122.820 -0.134 0.000 2.251 147 A HA 0.440 4.760 4.320 -0.000 0.000 0.209 147 A C 1.655 179.105 177.584 -0.223 0.000 1.187 147 A CA 0.714 52.587 52.037 -0.274 0.000 0.823 147 A CB -1.190 17.482 19.000 -0.548 0.000 0.846 147 A HN 0.235 nan 8.150 nan 0.000 0.486 148 G N -1.055 107.702 108.800 -0.073 0.000 2.143 148 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.249 148 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.249 148 G C 0.021 175.047 174.900 0.210 0.000 0.981 148 G CA 0.472 45.603 45.100 0.051 0.000 0.665 148 G HN 0.802 nan 8.290 nan 0.000 0.528 149 H N 0.072 119.153 119.070 0.017 0.000 2.488 149 H HA 0.590 5.146 4.556 -0.000 0.000 0.347 149 H C 0.770 176.103 175.328 0.007 0.000 1.174 149 H CA -0.576 55.480 56.048 0.014 0.000 1.307 149 H CB 1.369 31.139 29.762 0.012 0.000 1.517 149 H HN 0.430 nan 8.280 nan 0.000 0.554 150 A N 2.099 124.992 122.820 0.121 0.000 2.444 150 A HA 0.165 4.485 4.320 -0.000 0.000 0.273 150 A C 0.915 178.507 177.584 0.014 0.000 1.136 150 A CA -0.403 51.661 52.037 0.045 0.000 0.799 150 A CB -0.044 18.970 19.000 0.024 0.000 1.081 150 A HN 0.575 nan 8.150 nan 0.000 0.509 151 V N 2.707 122.597 119.914 -0.040 0.000 2.992 151 V HA 0.380 4.500 4.120 -0.000 0.000 0.250 151 V C 1.354 177.393 176.094 -0.093 0.000 1.090 151 V CA 1.448 63.700 62.300 -0.080 0.000 1.101 151 V CB -0.515 31.210 31.823 -0.164 0.000 0.743 151 V HN 1.236 nan 8.190 nan 0.000 0.468 152 G N -0.860 107.865 108.800 -0.126 0.000 2.342 152 G HA2 0.474 4.434 3.960 -0.000 0.000 0.297 152 G HA3 0.474 4.434 3.960 -0.000 0.000 0.297 152 G C -1.975 172.933 174.900 0.012 0.000 1.313 152 G CA -0.813 44.282 45.100 -0.010 0.000 0.830 152 G HN 0.005 nan 8.290 nan 0.000 0.506 153 L N 0.686 121.983 121.223 0.123 0.000 2.322 153 L HA 0.485 4.825 4.340 -0.000 0.000 0.281 153 L C -0.288 176.749 176.870 0.277 0.000 1.014 153 L CA -0.878 54.054 54.840 0.153 0.000 0.815 153 L CB 1.856 43.978 42.059 0.104 0.000 1.247 153 L HN 0.552 nan 8.230 nan 0.000 0.421 154 F N 3.826 123.845 119.950 0.115 0.000 2.590 154 F HA 0.041 4.568 4.527 -0.000 0.000 0.389 154 F C 1.170 177.067 175.800 0.163 0.000 1.049 154 F CA 0.456 58.544 58.000 0.147 0.000 1.199 154 F CB 0.316 39.381 39.000 0.108 0.000 1.058 154 F HN 0.512 nan 8.300 nan 0.000 0.556 155 R N 3.882 124.294 120.500 -0.146 0.000 2.102 155 R HA 0.549 4.889 4.340 -0.000 0.000 0.208 155 R C -0.660 175.356 176.300 -0.474 0.000 1.131 155 R CA 0.824 56.793 56.100 -0.219 0.000 1.054 155 R CB 0.237 30.523 30.300 -0.025 0.000 0.954 155 R HN 0.684 nan 8.270 nan 0.000 0.465 156 A N 0.134 122.641 122.820 -0.521 0.000 2.577 156 A HA 0.642 4.962 4.320 -0.000 0.000 0.297 156 A C -1.503 176.130 177.584 0.082 0.000 1.060 156 A CA -0.419 51.406 52.037 -0.353 0.000 0.697 156 A CB 1.275 20.164 19.000 -0.184 0.000 1.281 156 A HN 0.314 nan 8.150 nan 0.000 0.402 157 A N 0.733 123.704 122.820 0.251 0.000 2.388 157 A HA 0.580 4.900 4.320 -0.000 0.000 0.257 157 A C -0.126 177.561 177.584 0.171 0.000 1.095 157 A CA -0.190 52.069 52.037 0.369 0.000 0.791 157 A CB 0.204 19.415 19.000 0.352 0.000 1.029 157 A HN 1.487 nan 8.150 nan 0.000 0.489 158 V N 2.742 122.745 119.914 0.148 0.000 2.318 158 V HA 0.225 4.345 4.120 -0.000 0.000 0.271 158 V C -0.175 175.962 176.094 0.071 0.000 1.030 158 V CA -0.494 61.857 62.300 0.084 0.000 0.844 158 V CB -0.105 31.761 31.823 0.072 0.000 1.015 158 V HN 0.959 nan 8.190 nan 0.000 0.460 159 C N 3.281 122.615 119.300 0.056 0.000 2.391 159 C HA 0.773 5.233 4.460 -0.000 0.000 0.339 159 C C 0.642 175.652 174.990 0.033 0.000 1.205 159 C CA -0.563 58.484 59.018 0.049 0.000 1.937 159 C CB 1.203 28.976 27.740 0.054 0.000 2.341 159 C HN 0.776 nan 8.230 nan 0.000 0.516 160 T N 2.415 116.987 114.554 0.030 0.000 2.930 160 T HA 0.397 4.747 4.350 -0.000 0.000 0.313 160 T C -0.033 174.679 174.700 0.021 0.000 1.019 160 T CA -0.509 61.604 62.100 0.022 0.000 1.004 160 T CB 0.407 69.286 68.868 0.018 0.000 0.987 160 T HN 0.757 nan 8.240 nan 0.000 0.456 161 R N 2.118 122.630 120.500 0.019 0.000 3.251 161 R HA -0.242 4.098 4.340 -0.000 0.000 0.249 161 R C 1.186 177.499 176.300 0.022 0.000 0.949 161 R CA 0.777 56.888 56.100 0.018 0.000 0.645 161 R CB -1.997 28.311 30.300 0.013 0.000 1.065 161 R HN 1.264 nan 8.270 nan 0.000 0.452 162 G N -1.752 107.066 108.800 0.029 0.000 2.179 162 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 162 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 162 G C 0.105 175.029 174.900 0.040 0.000 0.977 162 G CA 0.087 45.208 45.100 0.036 0.000 0.641 162 G HN 0.325 nan 8.290 nan 0.000 0.533 163 V N 0.821 120.756 119.914 0.036 0.000 2.448 163 V HA 0.790 4.910 4.120 -0.000 0.000 0.295 163 V C 0.590 176.713 176.094 0.047 0.000 1.025 163 V CA -0.475 61.846 62.300 0.036 0.000 0.859 163 V CB 1.609 33.444 31.823 0.021 0.000 0.988 163 V HN 1.115 nan 8.190 nan 0.000 0.431 164 A N 4.381 127.237 122.820 0.061 0.000 2.302 164 A HA 0.522 4.842 4.320 -0.000 0.000 0.295 164 A C 0.781 178.398 177.584 0.054 0.000 1.235 164 A CA -0.281 51.801 52.037 0.075 0.000 0.876 164 A CB 0.203 19.267 19.000 0.106 0.000 1.133 164 A HN 0.932 nan 8.150 nan 0.000 0.533 165 K N 1.355 121.785 120.400 0.050 0.000 2.391 165 K HA 0.442 4.762 4.320 -0.000 0.000 0.197 165 K C 0.393 177.018 176.600 0.041 0.000 1.087 165 K CA 0.835 57.143 56.287 0.035 0.000 1.012 165 K CB 0.842 33.358 32.500 0.027 0.000 0.925 165 K HN 0.758 nan 8.250 nan 0.000 0.547 166 A N 0.919 123.777 122.820 0.062 0.000 2.568 166 A HA 0.691 5.011 4.320 -0.000 0.000 0.291 166 A C -1.446 176.217 177.584 0.131 0.000 1.159 166 A CA -0.683 51.401 52.037 0.078 0.000 0.679 166 A CB 1.491 20.531 19.000 0.066 0.000 1.285 166 A HN -0.041 nan 8.150 nan 0.000 0.428 167 V N -1.829 118.191 119.914 0.176 0.000 2.971 167 V HA 0.763 4.883 4.120 -0.000 0.000 0.309 167 V C -1.550 174.718 176.094 0.290 0.000 1.130 167 V CA -0.830 61.656 62.300 0.311 0.000 0.964 167 V CB 1.886 33.922 31.823 0.354 0.000 1.029 167 V HN 0.732 nan 8.190 nan 0.000 0.427 168 D N 2.457 123.017 120.400 0.268 0.000 2.175 168 D HA 0.802 5.442 4.640 -0.000 0.000 0.248 168 D C -0.701 175.747 176.300 0.247 0.000 1.047 168 D CA 0.220 54.287 54.000 0.111 0.000 0.883 168 D CB 1.665 42.473 40.800 0.013 0.000 1.180 168 D HN 0.728 nan 8.370 nan 0.000 0.438 169 F N -0.261 119.741 119.950 0.087 0.000 2.645 169 F HA 0.592 5.119 4.527 -0.000 0.000 0.310 169 F C -1.296 174.518 175.800 0.023 0.000 1.102 169 F CA -1.254 56.799 58.000 0.088 0.000 0.952 169 F CB 0.654 39.732 39.000 0.130 0.000 1.326 169 F HN 0.087 nan 8.300 nan 0.000 0.456 170 I N 3.250 123.981 120.570 0.269 0.000 2.297 170 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 170 I C -2.380 173.872 176.117 0.225 0.000 1.033 170 I CA -2.034 59.328 61.300 0.104 0.000 1.253 170 I CB 1.091 39.102 38.000 0.018 0.000 1.396 170 I HN 0.321 nan 8.210 nan 0.000 0.476 171 P HA -0.032 nan 4.420 nan 0.000 0.268 171 P C 1.180 178.492 177.300 0.020 0.000 1.205 171 P CA -0.263 62.958 63.100 0.201 0.000 0.771 171 P CB 0.631 32.389 31.700 0.097 0.000 0.858 172 V N 0.911 120.824 119.914 -0.002 0.000 2.453 172 V HA -0.286 3.834 4.120 -0.000 0.000 0.252 172 V C 1.733 177.748 176.094 -0.131 0.000 1.068 172 V CA 1.841 64.077 62.300 -0.106 0.000 1.070 172 V CB -1.618 30.163 31.823 -0.069 0.000 0.664 172 V HN 0.343 nan 8.190 nan 0.000 0.461 173 E N 1.498 121.657 120.200 -0.069 0.000 2.097 173 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 173 E C 2.080 178.612 176.600 -0.112 0.000 1.000 173 E CA 1.841 58.198 56.400 -0.071 0.000 0.804 173 E CB -0.581 29.096 29.700 -0.037 0.000 0.740 173 E HN 0.687 nan 8.360 nan 0.000 0.454 174 N N -0.326 118.295 118.700 -0.131 0.000 2.166 174 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 174 N C 1.411 176.760 175.510 -0.268 0.000 1.019 174 N CA 0.654 53.606 53.050 -0.162 0.000 0.856 174 N CB -0.193 38.205 38.487 -0.148 0.000 0.993 174 N HN 0.074 nan 8.380 nan 0.000 0.426 175 L N 1.402 122.380 121.223 -0.408 0.000 2.027 175 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 175 L C 2.041 178.659 176.870 -0.420 0.000 1.074 175 L CA 1.522 55.914 54.840 -0.745 0.000 0.745 175 L CB -0.671 40.779 42.059 -1.015 0.000 0.898 175 L HN 0.205 nan 8.230 nan 0.000 0.433 176 E N -1.391 118.665 120.200 -0.240 0.000 2.077 176 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 176 E C 2.059 178.604 176.600 -0.092 0.000 0.989 176 E CA 1.708 58.039 56.400 -0.115 0.000 0.800 176 E CB -0.188 29.468 29.700 -0.073 0.000 0.746 176 E HN 0.435 nan 8.360 nan 0.000 0.452 177 T N 0.304 114.796 114.554 -0.102 0.000 2.674 177 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 177 T C 2.019 176.681 174.700 -0.064 0.000 1.039 177 T CA 1.728 63.787 62.100 -0.068 0.000 1.150 177 T CB -0.452 68.377 68.868 -0.066 0.000 0.864 177 T HN 0.183 nan 8.240 nan 0.000 0.427 178 T N 2.176 116.666 114.554 -0.106 0.000 2.699 178 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 178 T C 2.035 176.675 174.700 -0.100 0.000 1.036 178 T CA 1.330 63.383 62.100 -0.078 0.000 1.147 178 T CB -0.357 68.454 68.868 -0.093 0.000 0.862 178 T HN 0.315 nan 8.240 nan 0.000 0.446 179 M N 0.216 119.701 119.600 -0.192 0.000 2.067 179 M HA -0.062 4.418 4.480 -0.000 0.000 0.260 179 M C 2.600 178.940 176.300 0.067 0.000 1.069 179 M CA 1.629 56.829 55.300 -0.168 0.000 1.117 179 M CB -0.327 32.229 32.600 -0.072 0.000 1.334 179 M HN 0.070 nan 8.290 nan 0.000 0.407 180 R N -0.504 120.015 120.500 0.031 0.000 2.117 180 R HA -0.134 4.206 4.340 -0.000 0.000 0.243 180 R C 2.401 178.739 176.300 0.065 0.000 1.143 180 R CA 1.570 57.698 56.100 0.047 0.000 0.968 180 R CB -0.529 29.783 30.300 0.020 0.000 0.863 180 R HN 0.323 nan 8.270 nan 0.000 0.444 181 S N -0.693 115.046 115.700 0.065 0.000 2.359 181 S HA -0.076 4.394 4.470 -0.000 0.000 0.222 181 S C 0.982 175.644 174.600 0.103 0.000 1.038 181 S CA 1.339 59.583 58.200 0.073 0.000 1.051 181 S CB -0.015 63.229 63.200 0.074 0.000 0.944 181 S HN 0.659 nan 8.310 nan 0.000 0.433 182 G N 0.000 108.908 108.800 0.179 0.000 5.446 182 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 182 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 182 G CA 0.000 nan 45.100 nan 0.000 0.502 182 G HN 0.000 nan 8.290 nan 0.000 0.925