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 3m6m_1_C DATA FIRST_RESID 14 DATA SEQUENCE STLRIIEEPQ RDVYWIHMHA DLXXXXXRAC FSTRLVDDIT GYQTNLGQRL DATA SEQUENCE NTAGVLAPHV VLASDSDVFN LGGDLALFCQ LIREGDRARL LDYAQRCVRG DATA SEQUENCE VHAFHVGLGA RAHSIALVQG NALGGGFEAA LSCHTIIAEE GVMMGLPEVL DATA SEQUENCE FDLFPGMGAY SFMCQRISAH LAQKIMLEGN LYSAEQLLGM GLVDRVVPRG DATA SEQUENCE QGVAAVEQVI RESKRTPHAW AAMQQVREMT TAVPLEEMMR ITEIWVDTAM DATA SEQUENCE QLGEKSLRTM DRLVRAQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.600 174.600 -0.001 0.000 1.055 14 S CA 0.000 58.202 58.200 0.003 0.000 1.107 14 S CB 0.000 63.204 63.200 0.007 0.000 0.593 15 T N 1.099 115.653 114.554 -0.002 0.000 3.085 15 T HA 0.425 4.776 4.350 0.002 0.000 0.263 15 T C 0.518 175.193 174.700 -0.043 0.000 1.127 15 T CA 0.100 62.192 62.100 -0.013 0.000 1.103 15 T CB -0.340 68.522 68.868 -0.010 0.000 0.921 15 T HN 0.497 nan 8.240 nan 0.000 0.510 16 L N 0.840 122.041 121.223 -0.036 0.000 2.342 16 L HA 0.587 4.928 4.340 0.002 0.000 0.271 16 L C 0.102 176.955 176.870 -0.029 0.000 1.008 16 L CA -1.229 53.583 54.840 -0.047 0.000 0.818 16 L CB 2.167 44.180 42.059 -0.077 0.000 1.296 16 L HN -0.031 nan 8.230 nan 0.000 0.427 17 R N 3.249 123.757 120.500 0.013 0.000 2.288 17 R HA 0.490 4.831 4.340 0.002 0.000 0.326 17 R C -1.144 175.207 176.300 0.086 0.000 0.959 17 R CA -0.663 55.457 56.100 0.033 0.000 0.834 17 R CB 0.874 31.184 30.300 0.017 0.000 1.157 17 R HN 0.451 nan 8.270 nan 0.000 0.470 18 I N 6.371 126.940 120.570 -0.001 0.000 2.315 18 I HA 0.299 4.470 4.170 0.002 0.000 0.291 18 I C 0.044 176.223 176.117 0.104 0.000 1.006 18 I CA -0.737 60.544 61.300 -0.030 0.000 1.265 18 I CB 1.411 39.257 38.000 -0.257 0.000 1.387 18 I HN 0.502 nan 8.210 nan 0.000 0.475 19 I N 6.160 126.865 120.570 0.225 0.000 2.382 19 I HA 0.341 4.513 4.170 0.002 0.000 0.285 19 I C 0.275 176.600 176.117 0.347 0.000 1.007 19 I CA -0.445 60.999 61.300 0.239 0.000 1.142 19 I CB 1.197 39.305 38.000 0.180 0.000 1.289 19 I HN 0.503 nan 8.210 nan 0.000 0.453 20 E N 5.771 126.134 120.200 0.272 0.000 2.166 20 E HA 0.393 4.744 4.350 0.002 0.000 0.275 20 E C -0.659 176.006 176.600 0.108 0.000 0.941 20 E CA -0.537 56.035 56.400 0.288 0.000 0.784 20 E CB 2.025 31.976 29.700 0.418 0.000 1.115 20 E HN 0.449 nan 8.360 nan 0.000 0.399 21 E N 3.805 123.947 120.200 -0.096 0.000 2.546 21 E HA 0.128 4.479 4.350 0.002 0.000 0.227 21 E C -1.868 174.625 176.600 -0.179 0.000 1.009 21 E CA -1.701 54.642 56.400 -0.094 0.000 0.813 21 E CB 1.074 30.742 29.700 -0.053 0.000 1.269 21 E HN 0.312 nan 8.360 nan 0.000 0.432 22 P HA -0.210 nan 4.420 nan 0.000 0.218 22 P C 0.943 178.257 177.300 0.023 0.000 1.149 22 P CA 1.231 64.363 63.100 0.053 0.000 0.817 22 P CB 0.386 32.153 31.700 0.112 0.000 0.785 23 Q N -1.008 118.792 119.800 0.000 0.000 2.432 23 Q HA 0.010 4.351 4.340 0.002 0.000 0.205 23 Q C 2.128 178.118 176.000 -0.017 0.000 0.945 23 Q CA 0.493 56.297 55.803 0.002 0.000 0.924 23 Q CB 0.042 28.783 28.738 0.005 0.000 1.016 23 Q HN 0.258 nan 8.270 nan 0.000 0.503 24 R N 0.185 120.654 120.500 -0.052 0.000 2.419 24 R HA 0.006 4.347 4.340 0.002 0.000 0.235 24 R C -0.504 175.736 176.300 -0.100 0.000 0.899 24 R CA 0.142 56.199 56.100 -0.071 0.000 1.048 24 R CB 0.875 31.127 30.300 -0.079 0.000 1.182 24 R HN 0.013 nan 8.270 nan 0.000 0.544 25 D N 0.858 121.170 120.400 -0.146 0.000 2.699 25 D HA -0.133 4.509 4.640 0.002 0.000 0.239 25 D C -1.243 174.862 176.300 -0.326 0.000 1.136 25 D CA 0.832 54.735 54.000 -0.162 0.000 0.668 25 D CB -0.972 39.889 40.800 0.102 0.000 1.060 25 D HN 0.017 nan 8.370 nan 0.000 0.429 26 V N 1.004 120.557 119.914 -0.602 0.000 2.495 26 V HA 0.482 4.604 4.120 0.002 0.000 0.298 26 V C -0.219 175.434 176.094 -0.736 0.000 1.031 26 V CA -0.609 61.393 62.300 -0.496 0.000 0.871 26 V CB 1.639 33.280 31.823 -0.303 0.000 0.988 26 V HN 0.039 nan 8.190 nan 0.000 0.432 27 Y N 2.371 122.590 120.300 -0.135 0.000 2.346 27 Y HA 0.530 5.081 4.550 0.002 0.000 0.332 27 Y C -0.827 175.010 175.900 -0.106 0.000 0.985 27 Y CA -0.824 57.289 58.100 0.022 0.000 1.112 27 Y CB 1.547 40.098 38.460 0.151 0.000 1.170 27 Y HN 0.616 nan 8.280 nan 0.000 0.447 28 W N 4.808 126.193 121.300 0.142 0.000 2.391 28 W HA 0.695 5.356 4.660 0.001 0.000 0.311 28 W C -0.782 175.675 176.519 -0.104 0.000 1.087 28 W CA -0.666 56.658 57.345 -0.036 0.000 1.209 28 W CB 0.948 30.360 29.460 -0.079 0.000 1.273 28 W HN 0.298 nan 8.180 nan 0.000 0.482 29 I N 4.065 124.650 120.570 0.026 0.000 2.330 29 I HA 0.169 4.341 4.170 0.002 0.000 0.286 29 I C -0.594 175.438 176.117 -0.142 0.000 1.025 29 I CA -0.957 60.327 61.300 -0.026 0.000 1.197 29 I CB 0.569 38.634 38.000 0.108 0.000 1.358 29 I HN 0.368 nan 8.210 nan 0.000 0.467 30 H N 6.420 125.517 119.070 0.046 0.000 2.597 30 H HA 0.431 4.988 4.556 0.002 0.000 0.303 30 H C -0.139 175.140 175.328 -0.082 0.000 1.057 30 H CA -0.457 55.597 56.048 0.009 0.000 1.261 30 H CB 0.938 30.709 29.762 0.015 0.000 1.397 30 H HN 0.462 nan 8.280 nan 0.000 0.461 31 M N 1.902 121.448 119.600 -0.089 0.000 2.240 31 M HA 0.096 4.577 4.480 0.002 0.000 0.333 31 M C 0.198 176.330 176.300 -0.281 0.000 1.110 31 M CA 0.185 55.264 55.300 -0.368 0.000 1.173 31 M CB 0.247 32.390 32.600 -0.761 0.000 1.458 31 M HN 0.915 nan 8.290 nan 0.000 0.458 32 H N -0.815 118.213 119.070 -0.070 0.000 2.819 32 H HA -0.148 4.409 4.556 0.002 0.000 0.315 32 H C 0.788 176.094 175.328 -0.037 0.000 1.242 32 H CA 0.200 56.209 56.048 -0.064 0.000 1.157 32 H CB -1.736 27.971 29.762 -0.092 0.000 1.451 32 H HN 0.821 nan 8.280 nan 0.000 0.430 33 A N 0.835 123.673 122.820 0.029 0.000 2.015 33 A HA -0.137 4.185 4.320 0.002 0.000 0.219 33 A C 1.938 179.528 177.584 0.011 0.000 1.163 33 A CA 1.472 53.517 52.037 0.013 0.000 0.646 33 A CB 0.016 19.014 19.000 -0.003 0.000 0.806 33 A HN 0.619 nan 8.150 nan 0.000 0.448 34 D N -0.701 119.711 120.400 0.019 0.000 2.491 34 D HA 0.294 4.935 4.640 0.002 0.000 0.228 34 D C 0.227 176.537 176.300 0.015 0.000 1.183 34 D CA -0.133 53.874 54.000 0.013 0.000 0.827 34 D CB -0.341 40.465 40.800 0.011 0.000 0.989 34 D HN 0.382 nan 8.370 nan 0.000 0.494 42 A N 2.640 125.309 122.820 -0.253 0.000 3.118 42 A HA 0.346 4.667 4.320 0.002 0.000 0.256 42 A C 0.421 177.789 177.584 -0.360 0.000 1.667 42 A CA -0.324 51.356 52.037 -0.594 0.000 1.338 42 A CB -0.839 17.667 19.000 -0.823 0.000 1.127 42 A HN 0.723 nan 8.150 nan 0.000 0.634 43 C N -2.417 116.823 119.300 -0.101 0.000 2.871 43 C HA 0.844 5.305 4.460 0.002 0.000 0.351 43 C C -0.071 174.921 174.990 0.004 0.000 1.338 43 C CA -1.366 57.631 59.018 -0.035 0.000 1.686 43 C CB 0.125 27.862 27.740 -0.005 0.000 2.135 43 C HN 0.475 nan 8.230 nan 0.000 0.476 44 F N 3.137 123.179 119.950 0.154 0.000 2.651 44 F HA 0.321 4.849 4.527 0.002 0.000 0.347 44 F C 1.541 177.461 175.800 0.200 0.000 1.284 44 F CA 0.331 58.422 58.000 0.151 0.000 1.175 44 F CB -0.387 38.700 39.000 0.145 0.000 1.542 44 F HN 0.793 nan 8.300 nan 0.000 0.661 45 S N 0.104 115.973 115.700 0.282 0.000 2.614 45 S HA 0.142 4.613 4.470 0.002 0.000 0.265 45 S C 1.418 176.193 174.600 0.292 0.000 1.303 45 S CA -0.488 57.855 58.200 0.239 0.000 1.000 45 S CB 1.146 64.422 63.200 0.126 0.000 0.935 45 S HN 0.489 nan 8.310 nan 0.000 0.551 46 T N 1.646 116.371 114.554 0.284 0.000 2.699 46 T HA -0.139 4.212 4.350 0.002 0.000 0.268 46 T C 1.951 176.737 174.700 0.144 0.000 1.036 46 T CA 1.746 63.993 62.100 0.245 0.000 1.147 46 T CB -0.355 68.643 68.868 0.218 0.000 0.862 46 T HN 0.595 nan 8.240 nan 0.000 0.446 47 R N 0.134 120.704 120.500 0.117 0.000 2.073 47 R HA -0.020 4.321 4.340 0.002 0.000 0.234 47 R C 2.412 178.760 176.300 0.081 0.000 1.134 47 R CA 1.104 57.253 56.100 0.082 0.000 0.952 47 R CB -0.599 29.739 30.300 0.064 0.000 0.850 47 R HN 0.229 nan 8.270 nan 0.000 0.433 48 L N 0.654 121.937 121.223 0.100 0.000 2.046 48 L HA -0.140 4.202 4.340 0.002 0.000 0.208 48 L C 2.032 178.985 176.870 0.138 0.000 1.077 48 L CA 1.567 56.464 54.840 0.095 0.000 0.747 48 L CB -0.281 41.826 42.059 0.080 0.000 0.896 48 L HN -0.070 nan 8.230 nan 0.000 0.432 49 V N -0.185 119.823 119.914 0.157 0.000 2.295 49 V HA -0.279 3.842 4.120 0.002 0.000 0.246 49 V C 2.278 178.388 176.094 0.028 0.000 1.049 49 V CA 1.977 64.320 62.300 0.071 0.000 1.024 49 V CB -0.832 30.959 31.823 -0.053 0.000 0.648 49 V HN 0.435 nan 8.190 nan 0.000 0.447 50 D N 0.000 120.422 120.400 0.037 0.000 2.144 50 D HA -0.153 4.488 4.640 0.002 0.000 0.199 50 D C 1.901 178.224 176.300 0.038 0.000 0.984 50 D CA 1.326 55.343 54.000 0.028 0.000 0.834 50 D CB -0.311 40.511 40.800 0.037 0.000 0.955 50 D HN 0.426 nan 8.370 nan 0.000 0.465 51 D N 0.148 120.579 120.400 0.052 0.000 2.144 51 D HA -0.048 4.594 4.640 0.002 0.000 0.200 51 D C 2.311 178.663 176.300 0.086 0.000 0.978 51 D CA 0.315 54.351 54.000 0.059 0.000 0.833 51 D CB -0.135 40.691 40.800 0.042 0.000 0.961 51 D HN 0.272 nan 8.370 nan 0.000 0.470 52 I N 1.063 121.684 120.570 0.085 0.000 2.163 52 I HA -0.248 3.923 4.170 0.002 0.000 0.240 52 I C 2.593 178.734 176.117 0.040 0.000 1.081 52 I CA 1.608 62.971 61.300 0.105 0.000 1.353 52 I CB -0.559 37.524 38.000 0.138 0.000 1.054 52 I HN 0.087 nan 8.210 nan 0.000 0.407 53 T N -1.105 113.442 114.554 -0.013 0.000 2.788 53 T HA -0.114 4.237 4.350 0.002 0.000 0.268 53 T C 2.009 176.686 174.700 -0.038 0.000 1.044 53 T CA 1.215 63.278 62.100 -0.061 0.000 1.139 53 T CB -1.281 67.549 68.868 -0.063 0.000 0.867 53 T HN 0.440 nan 8.240 nan 0.000 0.454 54 G N -0.170 108.636 108.800 0.009 0.000 2.418 54 G HA2 -0.194 3.768 3.960 0.002 0.000 0.217 54 G HA3 -0.194 3.768 3.960 0.002 0.000 0.217 54 G C 1.394 176.319 174.900 0.041 0.000 1.158 54 G CA 0.812 45.925 45.100 0.022 0.000 0.771 54 G HN 0.581 nan 8.290 nan 0.000 0.545 55 Y N 1.043 121.319 120.300 -0.041 0.000 2.263 55 Y HA -0.013 4.538 4.550 0.002 0.000 0.292 55 Y C 3.014 178.866 175.900 -0.081 0.000 1.130 55 Y CA 1.795 59.869 58.100 -0.043 0.000 1.179 55 Y CB -0.204 38.249 38.460 -0.012 0.000 0.998 55 Y HN 0.279 nan 8.280 nan 0.000 0.532 56 Q N -0.727 118.969 119.800 -0.173 0.000 2.061 56 Q HA -0.194 4.147 4.340 0.002 0.000 0.204 56 Q C 2.097 177.930 176.000 -0.278 0.000 0.984 56 Q CA 2.518 58.148 55.803 -0.289 0.000 0.846 56 Q CB -0.319 28.251 28.738 -0.280 0.000 0.902 56 Q HN 0.426 nan 8.270 nan 0.000 0.421 57 T N 0.873 115.312 114.554 -0.192 0.000 2.708 57 T HA -0.166 4.185 4.350 0.002 0.000 0.266 57 T C 1.545 176.141 174.700 -0.174 0.000 1.037 57 T CA 1.291 63.301 62.100 -0.150 0.000 1.146 57 T CB -0.368 68.444 68.868 -0.094 0.000 0.865 57 T HN 0.363 nan 8.240 nan 0.000 0.435 58 N N 0.907 119.489 118.700 -0.196 0.000 2.058 58 N HA -0.109 4.633 4.740 0.002 0.000 0.191 58 N C 2.046 177.382 175.510 -0.291 0.000 1.037 58 N CA 1.228 54.161 53.050 -0.196 0.000 0.848 58 N CB -0.230 38.175 38.487 -0.137 0.000 1.021 58 N HN 0.217 nan 8.380 nan 0.000 0.422 59 L N 1.268 122.181 121.223 -0.517 0.000 2.056 59 L HA 0.050 4.391 4.340 0.002 0.000 0.207 59 L C 2.332 178.971 176.870 -0.386 0.000 1.078 59 L CA 1.963 56.452 54.840 -0.584 0.000 0.749 59 L CB -1.107 40.373 42.059 -0.966 0.000 0.901 59 L HN 0.204 nan 8.230 nan 0.000 0.433 60 G N -1.417 107.196 108.800 -0.312 0.000 2.440 60 G HA2 -0.278 3.683 3.960 0.002 0.000 0.218 60 G HA3 -0.278 3.683 3.960 0.002 0.000 0.218 60 G C 1.476 176.288 174.900 -0.146 0.000 1.154 60 G CA 0.779 45.759 45.100 -0.200 0.000 0.767 60 G HN 0.533 nan 8.290 nan 0.000 0.552 61 Q N -0.332 119.384 119.800 -0.140 0.000 2.079 61 Q HA 0.004 4.345 4.340 0.002 0.000 0.200 61 Q C 2.843 178.790 176.000 -0.088 0.000 0.974 61 Q CA 0.728 56.473 55.803 -0.097 0.000 0.840 61 Q CB -0.106 28.582 28.738 -0.084 0.000 0.898 61 Q HN 0.397 nan 8.270 nan 0.000 0.430 62 R N 0.241 120.672 120.500 -0.115 0.000 2.096 62 R HA -0.090 4.251 4.340 0.002 0.000 0.235 62 R C 2.274 178.528 176.300 -0.076 0.000 1.127 62 R CA 0.965 57.011 56.100 -0.091 0.000 0.968 62 R CB -0.219 30.014 30.300 -0.112 0.000 0.861 62 R HN 0.246 nan 8.270 nan 0.000 0.440 63 L N 0.616 121.775 121.223 -0.107 0.000 2.093 63 L HA -0.154 4.187 4.340 0.002 0.000 0.208 63 L C 1.931 178.779 176.870 -0.037 0.000 1.085 63 L CA 0.913 55.714 54.840 -0.066 0.000 0.755 63 L CB -0.422 41.583 42.059 -0.090 0.000 0.904 63 L HN 0.170 nan 8.230 nan 0.000 0.435 64 N N -0.275 118.397 118.700 -0.047 0.000 2.106 64 N HA -0.147 4.594 4.740 0.002 0.000 0.188 64 N C 1.978 177.475 175.510 -0.021 0.000 1.029 64 N CA 2.088 55.119 53.050 -0.031 0.000 0.848 64 N CB -0.562 37.902 38.487 -0.037 0.000 1.007 64 N HN 0.412 nan 8.380 nan 0.000 0.423 65 T N -1.710 112.829 114.554 -0.024 0.000 2.951 65 T HA 0.115 4.467 4.350 0.002 0.000 0.268 65 T C 1.767 176.464 174.700 -0.006 0.000 1.073 65 T CA 1.023 63.114 62.100 -0.015 0.000 1.134 65 T CB -0.192 68.666 68.868 -0.017 0.000 0.884 65 T HN 0.162 nan 8.240 nan 0.000 0.479 66 A N 0.927 123.744 122.820 -0.004 0.000 2.218 66 A HA 0.586 4.908 4.320 0.002 0.000 0.209 66 A C 1.965 179.556 177.584 0.012 0.000 1.168 66 A CA 0.462 52.505 52.037 0.009 0.000 0.804 66 A CB -1.082 17.929 19.000 0.018 0.000 0.834 66 A HN 1.283 nan 8.150 nan 0.000 0.482 67 G N -0.416 108.387 108.800 0.006 0.000 2.273 67 G HA2 -0.194 3.767 3.960 0.002 0.000 0.280 67 G HA3 -0.194 3.767 3.960 0.002 0.000 0.280 67 G C 0.150 175.057 174.900 0.011 0.000 1.047 67 G CA 0.267 45.371 45.100 0.008 0.000 0.869 67 G HN 0.738 nan 8.290 nan 0.000 0.502 68 V N 0.424 120.348 119.914 0.017 0.000 2.529 68 V HA 0.321 4.442 4.120 0.002 0.000 0.292 68 V C 0.893 176.998 176.094 0.017 0.000 1.028 68 V CA -0.145 62.172 62.300 0.028 0.000 1.074 68 V CB 1.431 33.288 31.823 0.057 0.000 0.958 68 V HN 0.458 nan 8.190 nan 0.000 0.481 69 L N 5.840 127.064 121.223 0.000 0.000 2.265 69 L HA 0.678 5.019 4.340 0.002 0.000 0.288 69 L C 0.776 177.650 176.870 0.007 0.000 1.058 69 L CA 0.677 55.502 54.840 -0.024 0.000 0.809 69 L CB 0.604 42.591 42.059 -0.119 0.000 1.179 69 L HN 1.008 nan 8.230 nan 0.000 0.429 70 A N 4.858 127.708 122.820 0.050 0.000 2.519 70 A HA -0.116 4.205 4.320 0.002 0.000 0.297 70 A C -2.233 175.327 177.584 -0.040 0.000 1.472 70 A CA 0.233 52.304 52.037 0.057 0.000 0.739 70 A CB -2.246 16.808 19.000 0.090 0.000 1.096 70 A HN 0.548 nan 8.150 nan 0.000 0.414 71 P HA 0.386 nan 4.420 nan 0.000 0.272 71 P C -0.293 176.960 177.300 -0.078 0.000 1.240 71 P CA 0.238 63.389 63.100 0.084 0.000 0.791 71 P CB 0.414 32.213 31.700 0.166 0.000 0.978 72 H N -1.132 117.931 119.070 -0.013 0.000 2.505 72 H HA 0.464 5.021 4.556 0.002 0.000 0.338 72 H C -0.568 174.723 175.328 -0.061 0.000 1.057 72 H CA -0.660 55.314 56.048 -0.122 0.000 1.202 72 H CB 1.204 30.791 29.762 -0.292 0.000 1.466 72 H HN -0.020 nan 8.280 nan 0.000 0.499 73 V N 4.609 124.537 119.914 0.024 0.000 2.448 73 V HA 0.343 4.464 4.120 0.002 0.000 0.295 73 V C -0.473 175.568 176.094 -0.089 0.000 1.025 73 V CA -0.812 61.521 62.300 0.055 0.000 0.859 73 V CB 1.776 33.711 31.823 0.187 0.000 0.988 73 V HN 0.493 nan 8.190 nan 0.000 0.431 74 V N 5.827 125.617 119.914 -0.207 0.000 2.417 74 V HA 0.462 4.583 4.120 0.002 0.000 0.291 74 V C -0.408 175.617 176.094 -0.115 0.000 1.024 74 V CA -0.627 61.507 62.300 -0.277 0.000 0.861 74 V CB 1.719 33.162 31.823 -0.633 0.000 0.985 74 V HN 0.676 nan 8.190 nan 0.000 0.436 75 L N 5.414 126.562 121.223 -0.126 0.000 2.262 75 L HA 0.864 5.205 4.340 0.002 0.000 0.288 75 L C 0.169 177.106 176.870 0.113 0.000 1.035 75 L CA 0.399 55.195 54.840 -0.073 0.000 0.820 75 L CB 0.543 42.424 42.059 -0.297 0.000 1.204 75 L HN 0.837 nan 8.230 nan 0.000 0.424 76 A N 3.291 126.154 122.820 0.071 0.000 2.475 76 A HA 0.913 5.234 4.320 0.002 0.000 0.281 76 A C -1.018 176.626 177.584 0.099 0.000 1.263 76 A CA -0.462 51.690 52.037 0.191 0.000 0.776 76 A CB 1.702 20.795 19.000 0.156 0.000 1.347 76 A HN 0.588 nan 8.150 nan 0.000 0.443 77 S N -1.337 114.489 115.700 0.210 0.000 2.541 77 S HA 0.500 4.971 4.470 0.002 0.000 0.280 77 S C -0.953 173.765 174.600 0.195 0.000 1.112 77 S CA -0.500 57.785 58.200 0.141 0.000 0.925 77 S CB 1.495 64.753 63.200 0.097 0.000 1.067 77 S HN 0.504 nan 8.310 nan 0.000 0.479 78 D N 1.615 122.103 120.400 0.146 0.000 2.350 78 D HA 0.185 4.827 4.640 0.002 0.000 0.213 78 D C 0.735 177.067 176.300 0.052 0.000 1.031 78 D CA 0.427 54.468 54.000 0.068 0.000 0.861 78 D CB 0.563 41.374 40.800 0.018 0.000 0.926 78 D HN 0.373 nan 8.370 nan 0.000 0.520 79 S N 0.505 116.250 115.700 0.075 0.000 2.681 79 S HA 0.070 4.542 4.470 0.002 0.000 0.270 79 S C 0.854 175.465 174.600 0.018 0.000 1.209 79 S CA -0.557 57.649 58.200 0.009 0.000 0.988 79 S CB 1.056 64.201 63.200 -0.092 0.000 1.006 79 S HN 0.053 nan 8.310 nan 0.000 0.558 80 D N 0.433 120.829 120.400 -0.007 0.000 2.363 80 D HA -0.001 4.641 4.640 0.002 0.000 0.220 80 D C 0.924 177.238 176.300 0.023 0.000 0.994 80 D CA 0.407 54.413 54.000 0.009 0.000 0.890 80 D CB -0.777 40.020 40.800 -0.004 0.000 0.906 80 D HN 0.305 nan 8.370 nan 0.000 0.530 81 V N -3.973 115.946 119.914 0.008 0.000 2.994 81 V HA 0.485 4.606 4.120 0.002 0.000 0.318 81 V C 0.817 176.977 176.094 0.110 0.000 1.085 81 V CA -1.156 61.171 62.300 0.046 0.000 0.998 81 V CB 1.541 33.363 31.823 -0.002 0.000 1.063 81 V HN -0.093 nan 8.190 nan 0.000 0.447 82 F N 1.049 121.014 119.950 0.025 0.000 2.074 82 F HA 0.354 4.883 4.527 0.002 0.000 0.290 82 F C 0.896 176.753 175.800 0.094 0.000 1.118 82 F CA 1.705 59.745 58.000 0.068 0.000 1.199 82 F CB 0.249 39.292 39.000 0.072 0.000 1.012 82 F HN 0.787 nan 8.300 nan 0.000 0.472 83 N N -0.271 118.482 118.700 0.090 0.000 2.827 83 N HA 0.109 4.850 4.740 0.002 0.000 0.248 83 N C -0.634 174.918 175.510 0.070 0.000 1.074 83 N CA -0.204 52.809 53.050 -0.062 0.000 1.042 83 N CB 0.901 39.191 38.487 -0.328 0.000 1.684 83 N HN 0.219 nan 8.380 nan 0.000 0.542 84 L N 2.219 123.443 121.223 0.002 0.000 2.592 84 L HA 0.339 4.680 4.340 0.002 0.000 0.227 84 L C 1.439 178.403 176.870 0.157 0.000 1.127 84 L CA 0.601 55.486 54.840 0.075 0.000 0.884 84 L CB -0.659 41.409 42.059 0.016 0.000 1.065 84 L HN 0.878 nan 8.230 nan 0.000 0.457 85 G N -0.168 108.753 108.800 0.203 0.000 2.443 85 G HA2 -0.150 3.812 3.960 0.002 0.000 0.209 85 G HA3 -0.150 3.812 3.960 0.002 0.000 0.209 85 G C 0.090 175.233 174.900 0.403 0.000 1.176 85 G CA -0.607 44.717 45.100 0.373 0.000 1.074 85 G HN 0.310 nan 8.290 nan 0.000 0.577 86 G N -0.331 108.716 108.800 0.411 0.000 2.544 86 G HA2 0.432 4.394 3.960 0.002 0.000 0.242 86 G HA3 0.432 4.394 3.960 0.002 0.000 0.242 86 G C -0.169 174.623 174.900 -0.181 0.000 1.247 86 G CA 0.797 46.096 45.100 0.331 0.000 0.840 86 G HN 0.730 nan 8.290 nan 0.000 0.578 87 D N 1.613 121.743 120.400 -0.450 0.000 2.441 87 D HA 0.046 4.687 4.640 0.002 0.000 0.243 87 D C 1.753 177.406 176.300 -1.078 0.000 1.257 87 D CA -0.132 53.531 54.000 -0.563 0.000 1.027 87 D CB 0.239 40.832 40.800 -0.344 0.000 1.084 87 D HN 0.243 nan 8.370 nan 0.000 0.514 88 L N 2.570 123.372 121.223 -0.702 0.000 2.083 88 L HA -0.147 4.194 4.340 0.002 0.000 0.209 88 L C 2.460 179.142 176.870 -0.314 0.000 1.083 88 L CA 1.060 55.581 54.840 -0.532 0.000 0.752 88 L CB -0.417 41.462 42.059 -0.300 0.000 0.899 88 L HN 0.356 nan 8.230 nan 0.000 0.433 89 A N 0.251 122.920 122.820 -0.252 0.000 1.933 89 A HA -0.220 4.101 4.320 0.002 0.000 0.218 89 A C 2.249 179.756 177.584 -0.128 0.000 1.175 89 A CA 1.675 53.622 52.037 -0.150 0.000 0.628 89 A CB -0.603 18.327 19.000 -0.116 0.000 0.814 89 A HN 0.337 nan 8.150 nan 0.000 0.444 90 L N -1.416 119.690 121.223 -0.196 0.000 2.056 90 L HA -0.046 4.295 4.340 0.002 0.000 0.207 90 L C 2.143 179.025 176.870 0.020 0.000 1.078 90 L CA 1.726 56.491 54.840 -0.125 0.000 0.749 90 L CB -0.589 41.343 42.059 -0.211 0.000 0.901 90 L HN 0.325 nan 8.230 nan 0.000 0.433 91 F N -0.522 119.343 119.950 -0.141 0.000 2.069 91 F HA -0.229 4.299 4.527 0.002 0.000 0.298 91 F C 2.790 178.525 175.800 -0.108 0.000 1.113 91 F CA 0.991 58.921 58.000 -0.116 0.000 1.214 91 F CB -1.906 37.036 39.000 -0.097 0.000 0.978 91 F HN 0.175 nan 8.300 nan 0.000 0.474 92 C N -0.269 119.081 119.300 0.083 0.000 2.398 92 C HA -0.251 4.210 4.460 0.002 0.000 0.276 92 C C 2.882 177.874 174.990 0.004 0.000 1.222 92 C CA 1.427 60.449 59.018 0.006 0.000 1.746 92 C CB -1.340 26.379 27.740 -0.035 0.000 2.039 92 C HN 0.540 nan 8.230 nan 0.000 0.470 93 Q N 0.061 119.863 119.800 0.004 0.000 2.050 93 Q HA -0.132 4.209 4.340 0.002 0.000 0.202 93 Q C 2.174 178.180 176.000 0.010 0.000 0.980 93 Q CA 1.459 57.264 55.803 0.002 0.000 0.840 93 Q CB -0.141 28.595 28.738 -0.003 0.000 0.898 93 Q HN 0.673 nan 8.270 nan 0.000 0.424 94 L N 0.141 121.380 121.223 0.025 0.000 2.093 94 L HA -0.166 4.175 4.340 0.002 0.000 0.208 94 L C 2.336 179.208 176.870 0.003 0.000 1.085 94 L CA 0.716 55.570 54.840 0.024 0.000 0.755 94 L CB -0.339 41.748 42.059 0.046 0.000 0.904 94 L HN 0.298 nan 8.230 nan 0.000 0.435 95 I N -0.442 120.123 120.570 -0.008 0.000 2.202 95 I HA -0.253 3.918 4.170 0.002 0.000 0.242 95 I C 2.744 178.848 176.117 -0.021 0.000 1.091 95 I CA 1.255 62.535 61.300 -0.032 0.000 1.368 95 I CB -0.274 37.696 38.000 -0.051 0.000 1.058 95 I HN 0.153 nan 8.210 nan 0.000 0.410 96 R N 0.548 121.040 120.500 -0.013 0.000 2.115 96 R HA -0.134 4.207 4.340 0.002 0.000 0.230 96 R C 1.866 178.162 176.300 -0.007 0.000 1.111 96 R CA 1.152 57.246 56.100 -0.010 0.000 0.976 96 R CB -0.174 30.121 30.300 -0.009 0.000 0.870 96 R HN 0.462 nan 8.270 nan 0.000 0.445 97 E N -0.763 119.435 120.200 -0.003 0.000 2.442 97 E HA 0.039 4.390 4.350 0.002 0.000 0.195 97 E C 0.719 177.319 176.600 -0.000 0.000 1.030 97 E CA 0.353 56.753 56.400 0.000 0.000 0.869 97 E CB 0.515 30.218 29.700 0.005 0.000 0.857 97 E HN 0.492 nan 8.360 nan 0.000 0.505 98 G N 2.600 111.398 108.800 -0.004 0.000 2.160 98 G HA2 -0.253 3.709 3.960 0.002 0.000 0.251 98 G HA3 -0.253 3.709 3.960 0.002 0.000 0.251 98 G C -0.090 174.810 174.900 0.001 0.000 1.008 98 G CA 0.363 45.459 45.100 -0.006 0.000 0.724 98 G HN 0.248 nan 8.290 nan 0.000 0.514 99 D N 0.055 120.459 120.400 0.007 0.000 2.558 99 D HA 0.240 4.881 4.640 0.002 0.000 0.221 99 D C 1.631 177.945 176.300 0.024 0.000 1.143 99 D CA -0.505 53.506 54.000 0.018 0.000 1.010 99 D CB 0.050 40.865 40.800 0.025 0.000 1.068 99 D HN 0.469 nan 8.370 nan 0.000 0.511 100 R N 2.211 122.722 120.500 0.018 0.000 2.081 100 R HA -0.152 4.189 4.340 0.002 0.000 0.235 100 R C 1.803 178.131 176.300 0.047 0.000 1.131 100 R CA 1.397 57.511 56.100 0.024 0.000 0.960 100 R CB 0.073 30.383 30.300 0.015 0.000 0.856 100 R HN 0.368 nan 8.270 nan 0.000 0.436 101 A N 1.173 124.019 122.820 0.043 0.000 1.883 101 A HA -0.229 4.092 4.320 0.002 0.000 0.217 101 A C 2.207 179.834 177.584 0.071 0.000 1.186 101 A CA 1.708 53.775 52.037 0.051 0.000 0.624 101 A CB -0.584 18.440 19.000 0.039 0.000 0.822 101 A HN 0.414 nan 8.150 nan 0.000 0.444 102 R N -1.139 119.406 120.500 0.075 0.000 2.115 102 R HA -0.024 4.317 4.340 0.002 0.000 0.226 102 R C 1.974 178.365 176.300 0.152 0.000 1.100 102 R CA 1.246 57.406 56.100 0.101 0.000 0.980 102 R CB -0.303 30.048 30.300 0.084 0.000 0.875 102 R HN 0.417 nan 8.270 nan 0.000 0.445 103 L N 0.827 122.133 121.223 0.139 0.000 2.093 103 L HA -0.074 4.267 4.340 0.002 0.000 0.208 103 L C 1.974 179.001 176.870 0.262 0.000 1.085 103 L CA 1.328 56.286 54.840 0.196 0.000 0.755 103 L CB -0.501 41.621 42.059 0.106 0.000 0.904 103 L HN 0.269 nan 8.230 nan 0.000 0.435 104 L N -0.352 120.978 121.223 0.179 0.000 2.046 104 L HA -0.213 4.129 4.340 0.002 0.000 0.208 104 L C 2.127 179.078 176.870 0.135 0.000 1.077 104 L CA 2.239 57.173 54.840 0.157 0.000 0.747 104 L CB -0.897 41.222 42.059 0.101 0.000 0.896 104 L HN 0.454 nan 8.230 nan 0.000 0.432 105 D N -1.894 118.584 120.400 0.130 0.000 2.104 105 D HA -0.335 4.306 4.640 0.002 0.000 0.194 105 D C 2.157 178.532 176.300 0.124 0.000 0.994 105 D CA 1.831 55.894 54.000 0.105 0.000 0.830 105 D CB -0.354 40.508 40.800 0.102 0.000 0.959 105 D HN 0.532 nan 8.370 nan 0.000 0.452 106 Y N 0.552 120.898 120.300 0.078 0.000 2.145 106 Y HA -0.180 4.371 4.550 0.002 0.000 0.286 106 Y C 2.144 178.063 175.900 0.032 0.000 1.145 106 Y CA 2.144 60.298 58.100 0.089 0.000 1.148 106 Y CB -0.601 37.968 38.460 0.182 0.000 0.981 106 Y HN 0.042 nan 8.280 nan 0.000 0.507 107 A N 0.279 123.188 122.820 0.149 0.000 1.902 107 A HA -0.242 4.079 4.320 0.002 0.000 0.217 107 A C 2.106 179.582 177.584 -0.180 0.000 1.181 107 A CA 1.931 53.912 52.037 -0.094 0.000 0.623 107 A CB -0.775 18.227 19.000 0.004 0.000 0.818 107 A HN 0.695 nan 8.150 nan 0.000 0.443 108 Q N -0.829 118.921 119.800 -0.084 0.000 2.124 108 Q HA -0.135 4.206 4.340 0.002 0.000 0.202 108 Q C 2.321 178.244 176.000 -0.128 0.000 0.977 108 Q CA 1.417 57.166 55.803 -0.090 0.000 0.850 108 Q CB -0.146 28.569 28.738 -0.038 0.000 0.901 108 Q HN 0.615 nan 8.270 nan 0.000 0.429 109 R N -0.430 119.979 120.500 -0.152 0.000 2.115 109 R HA -0.061 4.280 4.340 0.002 0.000 0.226 109 R C 2.360 178.511 176.300 -0.248 0.000 1.100 109 R CA 1.051 57.049 56.100 -0.170 0.000 0.980 109 R CB -0.219 29.994 30.300 -0.145 0.000 0.875 109 R HN 0.291 nan 8.270 nan 0.000 0.445 110 C N -0.102 118.972 119.300 -0.377 0.000 2.440 110 C HA -0.038 4.423 4.460 0.002 0.000 0.278 110 C C 2.654 177.473 174.990 -0.284 0.000 1.295 110 C CA 0.339 59.098 59.018 -0.432 0.000 1.738 110 C CB -0.553 26.849 27.740 -0.563 0.000 1.987 110 C HN 0.275 nan 8.230 nan 0.000 0.492 111 V N 0.899 120.680 119.914 -0.221 0.000 2.295 111 V HA -0.228 3.893 4.120 0.002 0.000 0.246 111 V C 2.612 178.674 176.094 -0.054 0.000 1.049 111 V CA 1.878 64.101 62.300 -0.129 0.000 1.024 111 V CB -0.622 31.120 31.823 -0.136 0.000 0.648 111 V HN 0.505 nan 8.190 nan 0.000 0.447 112 R N -0.065 120.386 120.500 -0.082 0.000 2.105 112 R HA -0.123 4.218 4.340 0.002 0.000 0.239 112 R C 2.448 178.714 176.300 -0.058 0.000 1.135 112 R CA 1.465 57.537 56.100 -0.046 0.000 0.967 112 R CB -0.856 29.402 30.300 -0.069 0.000 0.861 112 R HN 0.609 nan 8.270 nan 0.000 0.442 113 G N 0.784 109.516 108.800 -0.114 0.000 2.433 113 G HA2 -0.248 3.713 3.960 0.002 0.000 0.216 113 G HA3 -0.248 3.713 3.960 0.002 0.000 0.216 113 G C 1.507 176.345 174.900 -0.104 0.000 1.186 113 G CA 1.296 46.302 45.100 -0.156 0.000 0.779 113 G HN 0.314 nan 8.290 nan 0.000 0.543 114 V N -2.375 117.560 119.914 0.034 0.000 2.548 114 V HA -0.062 4.059 4.120 0.002 0.000 0.249 114 V C 2.314 178.567 176.094 0.265 0.000 1.055 114 V CA 2.259 64.689 62.300 0.217 0.000 1.065 114 V CB -0.867 31.094 31.823 0.230 0.000 0.681 114 V HN 0.504 nan 8.190 nan 0.000 0.462 115 H N 1.247 120.404 119.070 0.144 0.000 2.389 115 H HA -0.027 4.530 4.556 0.002 0.000 0.299 115 H C 2.280 177.679 175.328 0.119 0.000 1.081 115 H CA 1.764 57.925 56.048 0.187 0.000 1.345 115 H CB 0.108 29.928 29.762 0.097 0.000 1.393 115 H HN 0.516 nan 8.280 nan 0.000 0.520 116 A N 0.685 123.493 122.820 -0.019 0.000 1.908 116 A HA -0.170 4.151 4.320 0.002 0.000 0.218 116 A C 2.160 179.628 177.584 -0.193 0.000 1.181 116 A CA 1.349 53.287 52.037 -0.164 0.000 0.627 116 A CB -1.047 17.790 19.000 -0.272 0.000 0.818 116 A HN 0.346 nan 8.150 nan 0.000 0.445 117 F N -0.769 119.142 119.950 -0.066 0.000 2.171 117 F HA -0.112 4.416 4.527 0.002 0.000 0.300 117 F C 2.247 177.900 175.800 -0.244 0.000 1.090 117 F CA 1.571 59.487 58.000 -0.141 0.000 1.293 117 F CB -1.013 37.898 39.000 -0.148 0.000 1.013 117 F HN 0.503 nan 8.300 nan 0.000 0.486 118 H N 0.001 119.002 119.070 -0.115 0.000 2.389 118 H HA -0.072 4.486 4.556 0.002 0.000 0.299 118 H C 1.756 177.089 175.328 0.009 0.000 1.081 118 H CA 1.840 57.800 56.048 -0.147 0.000 1.345 118 H CB -0.042 29.684 29.762 -0.060 0.000 1.393 118 H HN 0.060 nan 8.280 nan 0.000 0.520 119 V N -2.790 117.036 119.914 -0.146 0.000 3.444 119 V HA 0.438 4.559 4.120 0.002 0.000 0.308 119 V C 1.326 177.416 176.094 -0.006 0.000 1.371 119 V CA 0.323 62.544 62.300 -0.132 0.000 1.141 119 V CB -0.283 31.430 31.823 -0.183 0.000 1.037 119 V HN 0.593 nan 8.190 nan 0.000 0.433 120 G N 1.116 109.972 108.800 0.093 0.000 2.246 120 G HA2 -0.211 3.750 3.960 0.002 0.000 0.273 120 G HA3 -0.211 3.750 3.960 0.002 0.000 0.273 120 G C 0.226 175.149 174.900 0.038 0.000 1.055 120 G CA 0.189 45.386 45.100 0.161 0.000 0.851 120 G HN 1.079 nan 8.290 nan 0.000 0.500 121 L N -2.634 118.565 121.223 -0.041 0.000 4.625 121 L HA -0.168 4.173 4.340 0.002 0.000 0.428 121 L C 2.190 179.015 176.870 -0.076 0.000 1.129 121 L CA 2.403 57.183 54.840 -0.101 0.000 0.978 121 L CB -1.516 40.467 42.059 -0.127 0.000 2.043 121 L HN 2.339 nan 8.230 nan 0.000 0.847 122 G N -1.946 106.827 108.800 -0.046 0.000 2.155 122 G HA2 -0.019 3.942 3.960 0.002 0.000 0.257 122 G HA3 -0.019 3.942 3.960 0.002 0.000 0.257 122 G C 0.617 175.497 174.900 -0.033 0.000 0.983 122 G CA 0.587 45.666 45.100 -0.035 0.000 0.676 122 G HN 1.599 nan 8.290 nan 0.000 0.528 123 A N -0.410 122.395 122.820 -0.025 0.000 2.609 123 A HA 0.654 4.975 4.320 0.002 0.000 0.286 123 A C 1.287 178.883 177.584 0.020 0.000 1.138 123 A CA 0.947 52.975 52.037 -0.015 0.000 0.960 123 A CB 0.203 19.182 19.000 -0.036 0.000 1.208 123 A HN 1.063 nan 8.150 nan 0.000 0.541 124 R N -1.214 119.304 120.500 0.029 0.000 3.525 124 R HA -0.203 4.138 4.340 0.002 0.000 0.276 124 R C 0.484 176.915 176.300 0.217 0.000 1.116 124 R CA 0.428 56.566 56.100 0.063 0.000 0.745 124 R CB -2.377 27.928 30.300 0.009 0.000 1.185 124 R HN 0.845 nan 8.270 nan 0.000 0.454 125 A N 0.230 123.168 122.820 0.197 0.000 2.366 125 A HA 0.225 4.546 4.320 0.002 0.000 0.249 125 A C -0.053 177.745 177.584 0.356 0.000 1.084 125 A CA -0.169 51.978 52.037 0.184 0.000 0.794 125 A CB 0.216 19.282 19.000 0.110 0.000 1.034 125 A HN 0.460 nan 8.150 nan 0.000 0.491 126 H N 1.200 120.148 119.070 -0.203 0.000 2.761 126 H HA 0.379 4.936 4.556 0.002 0.000 0.284 126 H C -0.444 174.841 175.328 -0.072 0.000 1.105 126 H CA -0.345 55.491 56.048 -0.353 0.000 1.352 126 H CB 0.399 29.285 29.762 -1.460 0.000 1.423 126 H HN 0.553 nan 8.280 nan 0.000 0.464 127 S N 6.189 122.169 115.700 0.467 0.000 2.465 127 S HA 0.288 4.759 4.470 0.002 0.000 0.279 127 S C -0.152 174.473 174.600 0.042 0.000 1.201 127 S CA -0.528 57.725 58.200 0.089 0.000 1.053 127 S CB 0.339 63.450 63.200 -0.150 0.000 0.953 127 S HN 0.517 nan 8.310 nan 0.000 0.488 128 I N 2.643 123.151 120.570 -0.103 0.000 2.418 128 I HA 0.466 4.638 4.170 0.002 0.000 0.287 128 I C 0.023 176.043 176.117 -0.162 0.000 1.008 128 I CA -0.750 60.468 61.300 -0.137 0.000 1.104 128 I CB 1.651 39.515 38.000 -0.227 0.000 1.264 128 I HN 0.607 nan 8.210 nan 0.000 0.438 129 A N 6.856 129.591 122.820 -0.141 0.000 2.276 129 A HA 0.612 4.933 4.320 0.002 0.000 0.300 129 A C -0.799 176.724 177.584 -0.103 0.000 1.235 129 A CA -0.363 51.596 52.037 -0.130 0.000 0.867 129 A CB 0.610 19.500 19.000 -0.183 0.000 1.137 129 A HN 0.604 nan 8.150 nan 0.000 0.527 130 L N 4.622 125.840 121.223 -0.009 0.000 2.264 130 L HA 0.521 4.862 4.340 0.002 0.000 0.287 130 L C -0.820 176.054 176.870 0.006 0.000 1.039 130 L CA -0.043 54.815 54.840 0.031 0.000 0.829 130 L CB 1.194 43.340 42.059 0.145 0.000 1.211 130 L HN 0.342 nan 8.230 nan 0.000 0.427 131 V N 6.251 126.067 119.914 -0.164 0.000 2.294 131 V HA 0.325 4.447 4.120 0.002 0.000 0.272 131 V C 0.579 176.651 176.094 -0.036 0.000 1.027 131 V CA -0.216 61.919 62.300 -0.275 0.000 0.823 131 V CB 0.758 32.272 31.823 -0.516 0.000 1.030 131 V HN 0.827 nan 8.190 nan 0.000 0.457 132 Q N 2.705 122.561 119.800 0.094 0.000 2.247 132 Q HA 0.384 4.726 4.340 0.002 0.000 0.211 132 Q C 0.929 176.981 176.000 0.087 0.000 0.861 132 Q CA 0.258 56.112 55.803 0.085 0.000 0.949 132 Q CB 1.641 30.442 28.738 0.106 0.000 1.115 132 Q HN 0.869 nan 8.270 nan 0.000 0.507 133 G N -0.119 108.756 108.800 0.125 0.000 2.766 133 G HA2 0.296 4.258 3.960 0.002 0.000 0.288 133 G HA3 0.296 4.258 3.960 0.002 0.000 0.288 133 G C -1.100 173.871 174.900 0.119 0.000 1.408 133 G CA -0.814 44.351 45.100 0.108 0.000 0.852 133 G HN -0.089 nan 8.290 nan 0.000 0.487 134 N N 0.263 119.016 118.700 0.089 0.000 2.458 134 N HA 0.423 5.164 4.740 0.002 0.000 0.258 134 N C -0.060 175.546 175.510 0.160 0.000 1.219 134 N CA 0.431 53.528 53.050 0.078 0.000 0.902 134 N CB 1.447 39.961 38.487 0.044 0.000 1.076 134 N HN 0.747 nan 8.380 nan 0.000 0.455 135 A N 3.227 126.130 122.820 0.139 0.000 2.363 135 A HA 0.573 4.894 4.320 0.002 0.000 0.296 135 A C -0.519 177.195 177.584 0.217 0.000 1.237 135 A CA -0.669 51.532 52.037 0.273 0.000 0.773 135 A CB 0.253 19.424 19.000 0.284 0.000 1.153 135 A HN 0.571 nan 8.150 nan 0.000 0.473 136 L N 2.518 123.890 121.223 0.248 0.000 2.346 136 L HA 0.742 5.083 4.340 0.002 0.000 0.274 136 L C 1.284 178.348 176.870 0.323 0.000 1.007 136 L CA -0.150 54.831 54.840 0.234 0.000 0.818 136 L CB 1.621 43.779 42.059 0.166 0.000 1.284 136 L HN 1.079 nan 8.230 nan 0.000 0.424 137 G N 2.151 111.159 108.800 0.346 0.000 2.629 137 G HA2 -0.363 3.598 3.960 0.002 0.000 0.313 137 G HA3 -0.363 3.598 3.960 0.002 0.000 0.313 137 G C 0.938 176.066 174.900 0.380 0.000 1.217 137 G CA 0.549 45.862 45.100 0.356 0.000 0.994 137 G HN 1.001 nan 8.290 nan 0.000 0.549 138 G N 0.496 109.525 108.800 0.381 0.000 2.475 138 G HA2 0.146 4.107 3.960 0.002 0.000 0.220 138 G HA3 0.146 4.107 3.960 0.002 0.000 0.220 138 G C 1.879 177.124 174.900 0.575 0.000 1.125 138 G CA 2.098 47.434 45.100 0.393 0.000 0.755 138 G HN 1.765 nan 8.290 nan 0.000 0.565 139 G N 0.289 109.437 108.800 0.580 0.000 2.418 139 G HA2 -0.195 3.766 3.960 0.002 0.000 0.217 139 G HA3 -0.195 3.766 3.960 0.002 0.000 0.217 139 G C 1.595 176.882 174.900 0.645 0.000 1.158 139 G CA 0.921 46.375 45.100 0.590 0.000 0.771 139 G HN 0.324 nan 8.290 nan 0.000 0.545 140 F N 1.723 121.871 119.950 0.330 0.000 2.206 140 F HA 0.103 4.631 4.527 0.002 0.000 0.298 140 F C 2.521 178.453 175.800 0.219 0.000 1.090 140 F CA 1.244 59.380 58.000 0.227 0.000 1.323 140 F CB -0.399 38.714 39.000 0.189 0.000 1.028 140 F HN 0.279 nan 8.300 nan 0.000 0.492 141 E N -0.021 120.298 120.200 0.198 0.000 2.110 141 E HA -0.176 4.176 4.350 0.002 0.000 0.193 141 E C 2.340 179.026 176.600 0.144 0.000 0.988 141 E CA 1.040 57.506 56.400 0.111 0.000 0.804 141 E CB -0.334 29.461 29.700 0.159 0.000 0.745 141 E HN 0.438 nan 8.360 nan 0.000 0.458 142 A N 1.320 124.293 122.820 0.255 0.000 1.930 142 A HA -0.040 4.281 4.320 0.002 0.000 0.217 142 A C 2.353 180.006 177.584 0.116 0.000 1.175 142 A CA 1.448 53.635 52.037 0.250 0.000 0.627 142 A CB -0.448 18.861 19.000 0.515 0.000 0.815 142 A HN 0.285 nan 8.150 nan 0.000 0.443 143 A N -0.240 122.681 122.820 0.168 0.000 1.898 143 A HA 0.017 4.338 4.320 0.002 0.000 0.216 143 A C 2.055 179.552 177.584 -0.145 0.000 1.181 143 A CA 1.363 53.385 52.037 -0.025 0.000 0.620 143 A CB -0.559 18.399 19.000 -0.070 0.000 0.819 143 A HN 0.450 nan 8.150 nan 0.000 0.442 144 L N 0.677 121.780 121.223 -0.201 0.000 2.362 144 L HA -0.125 4.216 4.340 0.002 0.000 0.219 144 L C 2.740 179.260 176.870 -0.583 0.000 1.134 144 L CA 1.220 55.885 54.840 -0.292 0.000 0.807 144 L CB -0.251 41.643 42.059 -0.274 0.000 0.927 144 L HN 0.599 nan 8.230 nan 0.000 0.447 145 S N -1.945 113.324 115.700 -0.718 0.000 2.489 145 S HA -0.026 4.446 4.470 0.002 0.000 0.228 145 S C 1.005 175.290 174.600 -0.526 0.000 0.995 145 S CA -0.391 57.156 58.200 -1.088 0.000 0.934 145 S CB -0.608 62.271 63.200 -0.536 0.000 0.771 145 S HN 0.311 nan 8.310 nan 0.000 0.522 146 C N 2.036 121.102 119.300 -0.390 0.000 2.520 146 C HA 0.439 4.900 4.460 0.002 0.000 0.376 146 C C 1.739 176.589 174.990 -0.232 0.000 1.268 146 C CA -0.434 58.371 59.018 -0.354 0.000 2.414 146 C CB 0.020 27.583 27.740 -0.295 0.000 2.521 146 C HN 0.621 nan 8.230 nan 0.000 0.618 147 H N -0.442 118.659 119.070 0.052 0.000 2.470 147 H HA 0.046 4.603 4.556 0.002 0.000 0.289 147 H C 0.377 175.779 175.328 0.124 0.000 1.033 147 H CA 0.800 56.910 56.048 0.105 0.000 1.331 147 H CB 0.103 29.999 29.762 0.225 0.000 1.414 147 H HN 0.573 nan 8.280 nan 0.000 0.545 148 T N 1.141 115.820 114.554 0.209 0.000 2.881 148 T HA 0.465 4.816 4.350 0.002 0.000 0.290 148 T C -0.457 174.257 174.700 0.024 0.000 1.000 148 T CA -0.673 61.513 62.100 0.143 0.000 0.978 148 T CB 2.021 71.009 68.868 0.200 0.000 0.997 148 T HN 0.027 nan 8.240 nan 0.000 0.443 149 I N 3.981 124.556 120.570 0.009 0.000 2.354 149 I HA 0.395 4.566 4.170 0.002 0.000 0.286 149 I C -0.544 175.557 176.117 -0.025 0.000 1.007 149 I CA -0.923 60.357 61.300 -0.034 0.000 1.167 149 I CB 1.119 39.105 38.000 -0.024 0.000 1.320 149 I HN 0.377 nan 8.210 nan 0.000 0.458 150 I N 5.618 126.161 120.570 -0.045 0.000 2.321 150 I HA 0.582 4.753 4.170 0.002 0.000 0.291 150 I C 0.403 176.493 176.117 -0.045 0.000 0.998 150 I CA -0.351 60.932 61.300 -0.029 0.000 1.227 150 I CB 1.255 39.246 38.000 -0.015 0.000 1.368 150 I HN 0.562 nan 8.210 nan 0.000 0.466 151 A N 6.352 129.154 122.820 -0.030 0.000 2.374 151 A HA 0.677 4.998 4.320 0.002 0.000 0.317 151 A C -0.226 177.351 177.584 -0.012 0.000 1.094 151 A CA -0.674 51.342 52.037 -0.036 0.000 0.765 151 A CB 1.436 20.413 19.000 -0.037 0.000 1.268 151 A HN 0.710 nan 8.150 nan 0.000 0.438 152 E N 1.028 121.224 120.200 -0.007 0.000 2.283 152 E HA 0.256 4.607 4.350 0.002 0.000 0.271 152 E C -0.660 175.941 176.600 0.002 0.000 1.031 152 E CA -0.530 55.873 56.400 0.004 0.000 0.868 152 E CB 1.158 30.867 29.700 0.014 0.000 1.094 152 E HN 0.703 nan 8.360 nan 0.000 0.401 153 E N 0.051 120.254 120.200 0.005 0.000 2.442 153 E HA 0.071 4.422 4.350 0.002 0.000 0.262 153 E C 0.740 177.343 176.600 0.004 0.000 1.004 153 E CA 0.821 57.223 56.400 0.005 0.000 0.928 153 E CB 0.336 30.040 29.700 0.006 0.000 0.937 153 E HN 0.839 nan 8.360 nan 0.000 0.446 154 G N 1.655 110.457 108.800 0.003 0.000 2.199 154 G HA2 -0.276 3.685 3.960 0.002 0.000 0.254 154 G HA3 -0.276 3.685 3.960 0.002 0.000 0.254 154 G C 0.292 175.192 174.900 -0.000 0.000 0.982 154 G CA 0.035 45.137 45.100 0.002 0.000 0.632 154 G HN 0.437 nan 8.290 nan 0.000 0.529 155 V N 2.977 122.889 119.914 -0.003 0.000 2.614 155 V HA 0.555 4.676 4.120 0.002 0.000 0.291 155 V C 0.729 176.810 176.094 -0.023 0.000 1.049 155 V CA 0.096 62.391 62.300 -0.009 0.000 1.038 155 V CB 1.417 33.230 31.823 -0.015 0.000 0.980 155 V HN 0.330 nan 8.190 nan 0.000 0.481 156 M N 6.503 126.087 119.600 -0.028 0.000 2.364 156 M HA 0.605 5.086 4.480 0.002 0.000 0.334 156 M C -0.607 175.638 176.300 -0.093 0.000 1.107 156 M CA -0.095 55.175 55.300 -0.050 0.000 0.988 156 M CB 1.536 34.112 32.600 -0.040 0.000 1.673 156 M HN 0.517 nan 8.290 nan 0.000 0.441 157 M N 1.070 120.563 119.600 -0.178 0.000 2.572 157 M HA 0.907 5.389 4.480 0.002 0.000 0.299 157 M C 0.085 176.153 176.300 -0.386 0.000 1.205 157 M CA -0.639 54.429 55.300 -0.387 0.000 0.876 157 M CB 3.136 35.256 32.600 -0.799 0.000 1.728 157 M HN 0.843 nan 8.290 nan 0.000 0.458 158 G N 1.004 109.596 108.800 -0.346 0.000 2.342 158 G HA2 0.554 4.515 3.960 0.002 0.000 0.297 158 G HA3 0.554 4.515 3.960 0.002 0.000 0.297 158 G C -2.315 172.708 174.900 0.205 0.000 1.313 158 G CA -0.960 44.116 45.100 -0.041 0.000 0.830 158 G HN 0.618 nan 8.290 nan 0.000 0.506 159 L N 1.495 122.866 121.223 0.246 0.000 2.433 159 L HA 0.372 4.714 4.340 0.002 0.000 0.256 159 L C -1.787 175.167 176.870 0.140 0.000 1.063 159 L CA -1.609 53.385 54.840 0.257 0.000 0.922 159 L CB 2.441 44.685 42.059 0.308 0.000 1.238 159 L HN 0.389 nan 8.230 nan 0.000 0.466 160 P HA -0.006 nan 4.420 nan 0.000 0.257 160 P C 0.742 177.964 177.300 -0.129 0.000 1.281 160 P CA 0.217 63.341 63.100 0.041 0.000 0.826 160 P CB 0.306 32.071 31.700 0.109 0.000 1.237 161 E N 0.742 120.831 120.200 -0.185 0.000 2.265 161 E HA -0.092 4.259 4.350 0.002 0.000 0.196 161 E C 1.710 177.834 176.600 -0.794 0.000 0.996 161 E CA 1.272 57.244 56.400 -0.713 0.000 0.832 161 E CB -1.355 28.243 29.700 -0.170 0.000 0.756 161 E HN 0.247 nan 8.360 nan 0.000 0.491 162 V N -0.183 119.543 119.914 -0.313 0.000 2.594 162 V HA -0.185 3.936 4.120 0.002 0.000 0.253 162 V C 2.491 178.467 176.094 -0.196 0.000 1.069 162 V CA 1.125 63.313 62.300 -0.187 0.000 1.082 162 V CB -1.060 30.731 31.823 -0.054 0.000 0.680 162 V HN 0.095 nan 8.190 nan 0.000 0.469 163 L N 0.127 121.218 121.223 -0.220 0.000 2.275 163 L HA 0.005 4.346 4.340 0.002 0.000 0.215 163 L C 1.966 178.855 176.870 0.031 0.000 1.119 163 L CA 1.426 56.227 54.840 -0.064 0.000 0.790 163 L CB -0.511 41.557 42.059 0.015 0.000 0.919 163 L HN 0.620 nan 8.230 nan 0.000 0.443 164 F N -2.832 117.156 119.950 0.062 0.000 2.850 164 F HA 0.420 4.948 4.527 0.002 0.000 0.306 164 F C 0.336 176.157 175.800 0.035 0.000 1.162 164 F CA -1.038 56.990 58.000 0.048 0.000 1.327 164 F CB -0.585 38.450 39.000 0.058 0.000 0.953 164 F HN -0.126 nan 8.300 nan 0.000 0.507 165 D N 0.941 121.325 120.400 -0.026 0.000 2.870 165 D HA -0.200 4.441 4.640 0.002 0.000 0.228 165 D C -0.567 175.730 176.300 -0.005 0.000 1.147 165 D CA 0.693 54.691 54.000 -0.004 0.000 0.757 165 D CB -0.981 39.842 40.800 0.039 0.000 1.091 165 D HN 0.407 nan 8.370 nan 0.000 0.429 166 L N -0.011 121.154 121.223 -0.097 0.000 2.267 166 L HA 0.848 5.189 4.340 0.002 0.000 0.264 166 L C -0.342 176.578 176.870 0.083 0.000 1.021 166 L CA -0.808 54.015 54.840 -0.027 0.000 0.861 166 L CB 1.222 43.272 42.059 -0.014 0.000 1.443 166 L HN 0.037 nan 8.230 nan 0.000 0.475 167 F N -1.345 118.634 119.950 0.047 0.000 2.613 167 F HA 0.818 5.346 4.527 0.002 0.000 0.314 167 F C -2.721 173.257 175.800 0.298 0.000 1.075 167 F CA -2.527 55.542 58.000 0.115 0.000 0.945 167 F CB 0.871 39.913 39.000 0.069 0.000 1.310 167 F HN 0.196 nan 8.300 nan 0.000 0.467 168 P HA 0.265 nan 4.420 nan 0.000 0.275 168 P C 0.213 177.443 177.300 -0.117 0.000 1.276 168 P CA 0.023 63.156 63.100 0.054 0.000 0.782 168 P CB 1.057 32.859 31.700 0.170 0.000 0.851 169 G N 2.374 110.875 108.800 -0.498 0.000 3.324 169 G HA2 0.066 4.027 3.960 0.002 0.000 0.251 169 G HA3 0.066 4.027 3.960 0.002 0.000 0.251 169 G C 0.650 175.300 174.900 -0.417 0.000 1.072 169 G CA -0.101 44.679 45.100 -0.534 0.000 0.787 169 G HN 0.357 nan 8.290 nan 0.000 0.537 170 M N 1.037 120.442 119.600 -0.326 0.000 2.626 170 M HA 0.284 4.765 4.480 0.002 0.000 0.262 170 M C 1.459 177.686 176.300 -0.121 0.000 1.256 170 M CA 0.531 55.692 55.300 -0.231 0.000 0.981 170 M CB 0.661 33.146 32.600 -0.192 0.000 1.492 170 M HN 0.281 nan 8.290 nan 0.000 0.474 171 G N -0.481 108.203 108.800 -0.192 0.000 2.163 171 G HA2 -0.252 3.709 3.960 0.002 0.000 0.213 171 G HA3 -0.252 3.709 3.960 0.002 0.000 0.213 171 G C 0.879 175.568 174.900 -0.351 0.000 0.991 171 G CA 0.228 45.049 45.100 -0.466 0.000 0.653 171 G HN 0.526 nan 8.290 nan 0.000 0.518 172 A N -0.144 122.651 122.820 -0.041 0.000 1.884 172 A HA -0.044 4.278 4.320 0.002 0.000 0.219 172 A C 1.962 179.582 177.584 0.060 0.000 1.197 172 A CA 2.486 54.552 52.037 0.049 0.000 0.637 172 A CB -0.692 18.380 19.000 0.119 0.000 0.827 172 A HN 1.266 nan 8.150 nan 0.000 0.450 173 Y N 1.432 121.705 120.300 -0.046 0.000 2.145 173 Y HA -0.190 4.362 4.550 0.002 0.000 0.286 173 Y C 2.866 178.703 175.900 -0.104 0.000 1.145 173 Y CA 1.568 59.644 58.100 -0.041 0.000 1.148 173 Y CB -0.562 37.892 38.460 -0.010 0.000 0.981 173 Y HN 0.331 nan 8.280 nan 0.000 0.507 174 S N -0.056 115.504 115.700 -0.233 0.000 2.368 174 S HA -0.166 4.306 4.470 0.002 0.000 0.225 174 S C 1.745 176.150 174.600 -0.325 0.000 1.030 174 S CA 1.581 59.546 58.200 -0.392 0.000 0.999 174 S CB -0.641 62.225 63.200 -0.557 0.000 0.844 174 S HN 0.388 nan 8.310 nan 0.000 0.459 175 F N 1.327 121.192 119.950 -0.143 0.000 2.234 175 F HA 0.229 4.758 4.527 0.002 0.000 0.296 175 F C 2.279 178.013 175.800 -0.110 0.000 1.089 175 F CA 0.192 58.111 58.000 -0.134 0.000 1.343 175 F CB -0.921 37.998 39.000 -0.136 0.000 1.040 175 F HN 0.118 nan 8.300 nan 0.000 0.498 176 M N -1.158 118.467 119.600 0.042 0.000 2.175 176 M HA -0.210 4.271 4.480 0.002 0.000 0.264 176 M C 2.088 178.358 176.300 -0.050 0.000 1.063 176 M CA 1.160 56.458 55.300 -0.004 0.000 1.119 176 M CB -0.865 31.739 32.600 0.006 0.000 1.377 176 M HN 0.141 nan 8.290 nan 0.000 0.415 177 C N 0.673 119.883 119.300 -0.149 0.000 2.430 177 C HA -0.093 4.369 4.460 0.002 0.000 0.288 177 C C 2.632 177.578 174.990 -0.074 0.000 1.448 177 C CA 0.641 59.553 59.018 -0.178 0.000 1.784 177 C CB -1.126 26.404 27.740 -0.351 0.000 1.776 177 C HN 0.528 nan 8.230 nan 0.000 0.547 178 Q N 0.104 119.896 119.800 -0.014 0.000 2.311 178 Q HA -0.016 4.325 4.340 0.002 0.000 0.203 178 Q C 2.028 178.043 176.000 0.026 0.000 0.954 178 Q CA 0.990 56.813 55.803 0.033 0.000 0.885 178 Q CB -0.021 28.783 28.738 0.109 0.000 0.963 178 Q HN 0.721 nan 8.270 nan 0.000 0.471 179 R N -0.274 120.237 120.500 0.019 0.000 2.225 179 R HA 0.282 4.624 4.340 0.002 0.000 0.194 179 R C 1.219 177.526 176.300 0.012 0.000 0.949 179 R CA 0.281 56.394 56.100 0.021 0.000 1.088 179 R CB 0.678 30.995 30.300 0.028 0.000 1.106 179 R HN 0.145 nan 8.270 nan 0.000 0.566 180 I N -2.218 118.354 120.570 0.003 0.000 3.322 180 I HA 0.468 4.639 4.170 0.002 0.000 0.313 180 I C -0.018 176.100 176.117 0.001 0.000 1.129 180 I CA -1.417 59.888 61.300 0.008 0.000 0.963 180 I CB 1.754 39.762 38.000 0.014 0.000 1.273 180 I HN -0.134 nan 8.210 nan 0.000 0.473 181 S N 1.295 117.009 115.700 0.023 0.000 2.579 181 S HA 0.378 4.849 4.470 0.002 0.000 0.275 181 S C 1.155 175.780 174.600 0.042 0.000 1.345 181 S CA -0.063 58.158 58.200 0.036 0.000 1.031 181 S CB 1.363 64.605 63.200 0.069 0.000 0.892 181 S HN 1.001 nan 8.310 nan 0.000 0.529 182 A N 1.152 123.998 122.820 0.043 0.000 1.940 182 A HA -0.163 4.158 4.320 0.002 0.000 0.219 182 A C 2.192 179.904 177.584 0.213 0.000 1.176 182 A CA 1.749 53.833 52.037 0.077 0.000 0.631 182 A CB -1.417 17.642 19.000 0.098 0.000 0.814 182 A HN 1.059 nan 8.150 nan 0.000 0.446 183 H N -0.920 118.206 119.070 0.094 0.000 2.326 183 H HA -0.094 4.463 4.556 0.002 0.000 0.301 183 H C 2.042 177.424 175.328 0.089 0.000 1.081 183 H CA 1.845 57.946 56.048 0.088 0.000 1.334 183 H CB -0.093 29.702 29.762 0.055 0.000 1.385 183 H HN 0.369 nan 8.280 nan 0.000 0.504 184 L N 1.199 122.490 121.223 0.112 0.000 2.083 184 L HA -0.061 4.280 4.340 0.002 0.000 0.209 184 L C 2.706 179.605 176.870 0.048 0.000 1.083 184 L CA 1.829 56.701 54.840 0.054 0.000 0.752 184 L CB -1.000 41.103 42.059 0.074 0.000 0.899 184 L HN 0.297 nan 8.230 nan 0.000 0.433 185 A N -1.230 121.643 122.820 0.088 0.000 1.908 185 A HA -0.289 4.032 4.320 0.002 0.000 0.218 185 A C 2.267 179.962 177.584 0.185 0.000 1.181 185 A CA 1.958 54.081 52.037 0.144 0.000 0.627 185 A CB -0.640 18.441 19.000 0.136 0.000 0.818 185 A HN 0.629 nan 8.150 nan 0.000 0.445 186 Q N -0.585 119.307 119.800 0.154 0.000 2.061 186 Q HA -0.211 4.131 4.340 0.002 0.000 0.204 186 Q C 2.189 178.174 176.000 -0.026 0.000 0.984 186 Q CA 1.851 57.666 55.803 0.021 0.000 0.846 186 Q CB -0.177 28.517 28.738 -0.073 0.000 0.902 186 Q HN 0.668 nan 8.270 nan 0.000 0.421 187 K N 0.284 120.640 120.400 -0.074 0.000 2.009 187 K HA -0.166 4.155 4.320 0.002 0.000 0.210 187 K C 2.080 178.716 176.600 0.059 0.000 1.049 187 K CA 1.361 57.626 56.287 -0.037 0.000 0.929 187 K CB -0.214 32.259 32.500 -0.046 0.000 0.714 187 K HN 0.208 nan 8.250 nan 0.000 0.440 188 I N 0.772 121.405 120.570 0.105 0.000 2.264 188 I HA -0.308 3.863 4.170 0.002 0.000 0.248 188 I C 2.370 178.608 176.117 0.201 0.000 1.111 188 I CA 1.320 62.738 61.300 0.196 0.000 1.382 188 I CB -0.176 37.940 38.000 0.194 0.000 1.060 188 I HN 0.219 nan 8.210 nan 0.000 0.418 189 M N -0.356 119.341 119.600 0.162 0.000 2.296 189 M HA -0.134 4.347 4.480 0.002 0.000 0.265 189 M C 1.812 178.178 176.300 0.110 0.000 1.064 189 M CA 1.570 56.966 55.300 0.160 0.000 1.109 189 M CB -0.012 32.683 32.600 0.157 0.000 1.396 189 M HN 0.237 nan 8.290 nan 0.000 0.430 190 L N -1.456 119.808 121.223 0.067 0.000 2.664 190 L HA 0.082 4.423 4.340 0.002 0.000 0.233 190 L C 1.781 178.669 176.870 0.030 0.000 1.113 190 L CA 0.071 54.931 54.840 0.032 0.000 0.896 190 L CB -0.017 42.039 42.059 -0.005 0.000 1.163 190 L HN 0.226 nan 8.230 nan 0.000 0.497 191 E N 0.621 120.853 120.200 0.053 0.000 2.140 191 E HA 0.029 4.380 4.350 0.002 0.000 0.191 191 E C 1.216 177.829 176.600 0.022 0.000 0.973 191 E CA 0.602 57.027 56.400 0.043 0.000 0.829 191 E CB 0.174 29.916 29.700 0.070 0.000 0.781 191 E HN 0.415 nan 8.360 nan 0.000 0.466 192 G N 2.153 110.974 108.800 0.035 0.000 2.225 192 G HA2 -0.269 3.692 3.960 0.002 0.000 0.264 192 G HA3 -0.269 3.692 3.960 0.002 0.000 0.264 192 G C -0.482 174.388 174.900 -0.049 0.000 1.060 192 G CA 0.408 45.512 45.100 0.006 0.000 0.833 192 G HN 0.210 nan 8.290 nan 0.000 0.498 193 N N -0.831 117.802 118.700 -0.113 0.000 2.508 193 N HA 0.696 5.437 4.740 0.002 0.000 0.285 193 N C 0.423 175.640 175.510 -0.488 0.000 1.144 193 N CA -0.659 52.200 53.050 -0.318 0.000 0.978 193 N CB 1.115 39.325 38.487 -0.460 0.000 1.180 193 N HN 0.221 nan 8.380 nan 0.000 0.484 194 L N 1.968 122.915 121.223 -0.460 0.000 2.343 194 L HA 0.465 4.806 4.340 0.002 0.000 0.275 194 L C -1.031 175.496 176.870 -0.572 0.000 1.056 194 L CA -0.671 53.928 54.840 -0.401 0.000 0.804 194 L CB 0.528 42.478 42.059 -0.182 0.000 1.203 194 L HN 0.496 nan 8.230 nan 0.000 0.440 195 Y N -0.375 119.868 120.300 -0.094 0.000 2.462 195 Y HA 0.317 4.869 4.550 0.002 0.000 0.346 195 Y C 0.535 176.380 175.900 -0.091 0.000 0.976 195 Y CA -0.904 57.150 58.100 -0.078 0.000 1.044 195 Y CB 2.053 40.469 38.460 -0.074 0.000 1.230 195 Y HN 0.597 nan 8.280 nan 0.000 0.455 196 S N 0.709 116.465 115.700 0.094 0.000 2.600 196 S HA 0.450 4.922 4.470 0.002 0.000 0.265 196 S C 1.269 175.887 174.600 0.030 0.000 1.325 196 S CA -0.211 58.011 58.200 0.037 0.000 1.002 196 S CB 1.314 64.532 63.200 0.030 0.000 0.921 196 S HN 0.921 nan 8.310 nan 0.000 0.554 197 A N 0.566 123.389 122.820 0.006 0.000 1.908 197 A HA -0.142 4.179 4.320 0.002 0.000 0.218 197 A C 2.155 179.746 177.584 0.012 0.000 1.181 197 A CA 1.822 53.859 52.037 0.000 0.000 0.627 197 A CB -1.236 17.760 19.000 -0.006 0.000 0.818 197 A HN 1.001 nan 8.150 nan 0.000 0.445 198 E N -0.531 119.680 120.200 0.017 0.000 2.077 198 E HA -0.251 4.101 4.350 0.002 0.000 0.193 198 E C 2.224 178.838 176.600 0.023 0.000 0.989 198 E CA 1.392 57.804 56.400 0.019 0.000 0.800 198 E CB -0.130 29.582 29.700 0.019 0.000 0.746 198 E HN 0.784 nan 8.360 nan 0.000 0.452 199 Q N 0.078 119.901 119.800 0.037 0.000 2.050 199 Q HA -0.142 4.199 4.340 0.002 0.000 0.202 199 Q C 2.431 178.430 176.000 -0.002 0.000 0.980 199 Q CA 1.236 57.065 55.803 0.042 0.000 0.840 199 Q CB -0.046 28.760 28.738 0.113 0.000 0.898 199 Q HN 0.331 nan 8.270 nan 0.000 0.424 200 L N 0.202 121.422 121.223 -0.004 0.000 2.131 200 L HA -0.200 4.141 4.340 0.002 0.000 0.210 200 L C 2.330 179.200 176.870 0.001 0.000 1.092 200 L CA 0.425 55.250 54.840 -0.025 0.000 0.759 200 L CB -0.362 41.699 42.059 0.004 0.000 0.903 200 L HN 0.253 nan 8.230 nan 0.000 0.435 201 L N 0.167 121.396 121.223 0.010 0.000 2.017 201 L HA -0.097 4.244 4.340 0.002 0.000 0.208 201 L C 2.373 179.249 176.870 0.009 0.000 1.073 201 L CA 2.144 56.993 54.840 0.014 0.000 0.745 201 L CB -1.000 41.068 42.059 0.015 0.000 0.894 201 L HN 0.141 nan 8.230 nan 0.000 0.432 202 G N -0.947 107.856 108.800 0.005 0.000 2.432 202 G HA2 -0.249 3.712 3.960 0.002 0.000 0.219 202 G HA3 -0.249 3.712 3.960 0.002 0.000 0.219 202 G C 1.489 176.387 174.900 -0.004 0.000 1.135 202 G CA 0.934 46.037 45.100 0.004 0.000 0.767 202 G HN 0.429 nan 8.290 nan 0.000 0.550 203 M N 0.031 119.618 119.600 -0.021 0.000 2.558 203 M HA 0.202 4.684 4.480 0.002 0.000 0.255 203 M C 1.851 178.144 176.300 -0.011 0.000 1.113 203 M CA 0.766 56.045 55.300 -0.035 0.000 1.097 203 M CB 0.399 32.940 32.600 -0.099 0.000 1.426 203 M HN 0.351 nan 8.290 nan 0.000 0.488 204 G N 0.763 109.566 108.800 0.004 0.000 2.136 204 G HA2 -0.245 3.717 3.960 0.002 0.000 0.242 204 G HA3 -0.245 3.717 3.960 0.002 0.000 0.242 204 G C 0.524 175.442 174.900 0.031 0.000 0.989 204 G CA -0.028 45.083 45.100 0.018 0.000 0.682 204 G HN 0.467 nan 8.290 nan 0.000 0.522 205 L N -0.772 120.477 121.223 0.042 0.000 2.585 205 L HA 0.405 4.747 4.340 0.002 0.000 0.226 205 L C 0.739 177.675 176.870 0.110 0.000 1.113 205 L CA 0.182 55.074 54.840 0.088 0.000 0.876 205 L CB 0.583 42.733 42.059 0.151 0.000 1.072 205 L HN 0.159 nan 8.230 nan 0.000 0.468 206 V N -0.690 119.267 119.914 0.072 0.000 2.789 206 V HA 0.214 4.335 4.120 0.002 0.000 0.311 206 V C -0.161 175.956 176.094 0.039 0.000 1.073 206 V CA -0.585 61.750 62.300 0.058 0.000 0.921 206 V CB 2.530 34.383 31.823 0.049 0.000 1.009 206 V HN 0.011 nan 8.190 nan 0.000 0.426 207 D N 2.117 122.537 120.400 0.034 0.000 2.301 207 D HA 0.131 4.772 4.640 0.002 0.000 0.206 207 D C 0.730 177.047 176.300 0.028 0.000 0.979 207 D CA 0.537 54.559 54.000 0.036 0.000 0.874 207 D CB 0.877 41.707 40.800 0.049 0.000 0.968 207 D HN 0.368 nan 8.370 nan 0.000 0.510 208 R N 0.206 120.717 120.500 0.019 0.000 2.561 208 R HA 0.382 4.724 4.340 0.002 0.000 0.266 208 R C -2.057 174.248 176.300 0.008 0.000 1.091 208 R CA -0.372 55.736 56.100 0.014 0.000 0.927 208 R CB 1.992 32.301 30.300 0.014 0.000 1.240 208 R HN -0.277 nan 8.270 nan 0.000 0.449 209 V N 5.253 125.173 119.914 0.009 0.000 2.448 209 V HA 0.569 4.691 4.120 0.002 0.000 0.295 209 V C -0.237 175.861 176.094 0.008 0.000 1.025 209 V CA -0.619 61.685 62.300 0.006 0.000 0.859 209 V CB 1.517 33.344 31.823 0.007 0.000 0.988 209 V HN 0.593 nan 8.190 nan 0.000 0.431 210 V N 3.346 123.265 119.914 0.007 0.000 2.960 210 V HA 0.781 4.902 4.120 0.002 0.000 0.315 210 V C -2.802 173.297 176.094 0.008 0.000 1.087 210 V CA -3.000 59.306 62.300 0.009 0.000 0.982 210 V CB 1.948 33.777 31.823 0.011 0.000 1.039 210 V HN 0.618 nan 8.190 nan 0.000 0.437 211 P HA 0.230 nan 4.420 nan 0.000 0.270 211 P C -0.474 176.831 177.300 0.009 0.000 1.227 211 P CA -0.183 62.921 63.100 0.007 0.000 0.788 211 P CB 0.266 31.970 31.700 0.006 0.000 0.926 212 R N 1.220 121.725 120.500 0.008 0.000 2.537 212 R HA 0.246 4.587 4.340 0.002 0.000 0.281 212 R C 1.332 177.637 176.300 0.009 0.000 0.988 212 R CA 1.344 57.450 56.100 0.009 0.000 1.077 212 R CB -0.883 29.422 30.300 0.007 0.000 0.932 212 R HN 0.882 nan 8.270 nan 0.000 0.409 213 G N 2.101 110.908 108.800 0.012 0.000 2.143 213 G HA2 -0.253 3.708 3.960 0.002 0.000 0.248 213 G HA3 -0.253 3.708 3.960 0.002 0.000 0.248 213 G C 0.440 175.346 174.900 0.009 0.000 0.991 213 G CA -0.038 45.068 45.100 0.009 0.000 0.689 213 G HN 0.568 nan 8.290 nan 0.000 0.522 214 Q N -0.760 119.049 119.800 0.014 0.000 2.189 214 Q HA 0.257 4.598 4.340 0.002 0.000 0.223 214 Q C 2.267 178.282 176.000 0.025 0.000 0.828 214 Q CA 0.750 56.562 55.803 0.015 0.000 0.967 214 Q CB 0.529 29.274 28.738 0.011 0.000 1.139 214 Q HN 0.540 nan 8.270 nan 0.000 0.497 215 G N 0.627 109.448 108.800 0.034 0.000 2.418 215 G HA2 -0.185 3.776 3.960 0.002 0.000 0.217 215 G HA3 -0.185 3.776 3.960 0.002 0.000 0.217 215 G C 1.454 176.400 174.900 0.078 0.000 1.158 215 G CA 0.902 46.032 45.100 0.050 0.000 0.771 215 G HN 0.230 nan 8.290 nan 0.000 0.545 216 V N 1.598 121.561 119.914 0.082 0.000 2.295 216 V HA -0.156 3.965 4.120 0.002 0.000 0.246 216 V C 3.342 179.500 176.094 0.106 0.000 1.049 216 V CA 2.086 64.455 62.300 0.115 0.000 1.024 216 V CB -0.907 30.929 31.823 0.022 0.000 0.648 216 V HN 0.477 nan 8.190 nan 0.000 0.447 217 A N -0.132 122.719 122.820 0.052 0.000 1.933 217 A HA -0.114 4.207 4.320 0.002 0.000 0.218 217 A C 2.400 180.004 177.584 0.033 0.000 1.175 217 A CA 2.087 54.146 52.037 0.036 0.000 0.628 217 A CB -0.711 18.299 19.000 0.016 0.000 0.814 217 A HN 0.582 nan 8.150 nan 0.000 0.444 218 A N -0.657 122.183 122.820 0.033 0.000 1.930 218 A HA 0.041 4.362 4.320 0.002 0.000 0.217 218 A C 2.208 179.797 177.584 0.009 0.000 1.175 218 A CA 1.651 53.699 52.037 0.018 0.000 0.627 218 A CB -0.822 18.188 19.000 0.017 0.000 0.815 218 A HN 0.364 nan 8.150 nan 0.000 0.443 219 V N 0.413 120.348 119.914 0.036 0.000 2.343 219 V HA -0.211 3.910 4.120 0.002 0.000 0.247 219 V C 2.513 178.590 176.094 -0.028 0.000 1.051 219 V CA 2.055 64.357 62.300 0.003 0.000 1.036 219 V CB -0.693 31.177 31.823 0.079 0.000 0.654 219 V HN 0.529 nan 8.190 nan 0.000 0.451 220 E N -0.236 119.992 120.200 0.047 0.000 2.110 220 E HA -0.250 4.101 4.350 0.002 0.000 0.193 220 E C 2.255 178.826 176.600 -0.048 0.000 0.988 220 E CA 1.174 57.584 56.400 0.016 0.000 0.804 220 E CB -0.216 29.520 29.700 0.060 0.000 0.745 220 E HN 0.647 nan 8.360 nan 0.000 0.458 221 Q N 0.299 120.080 119.800 -0.033 0.000 2.119 221 Q HA -0.097 4.244 4.340 0.002 0.000 0.201 221 Q C 2.381 178.343 176.000 -0.064 0.000 0.972 221 Q CA 1.001 56.780 55.803 -0.040 0.000 0.847 221 Q CB 0.122 28.849 28.738 -0.018 0.000 0.903 221 Q HN 0.133 nan 8.270 nan 0.000 0.433 222 V N 1.037 120.902 119.914 -0.082 0.000 2.295 222 V HA -0.274 3.848 4.120 0.002 0.000 0.246 222 V C 2.211 178.189 176.094 -0.193 0.000 1.049 222 V CA 1.498 63.733 62.300 -0.108 0.000 1.024 222 V CB -0.452 31.295 31.823 -0.126 0.000 0.648 222 V HN 0.325 nan 8.190 nan 0.000 0.447 223 I N -0.399 119.997 120.570 -0.291 0.000 2.127 223 I HA -0.291 3.881 4.170 0.002 0.000 0.241 223 I C 2.771 178.648 176.117 -0.400 0.000 1.075 223 I CA 1.867 62.848 61.300 -0.532 0.000 1.334 223 I CB -0.441 37.233 38.000 -0.543 0.000 1.040 223 I HN 0.184 nan 8.210 nan 0.000 0.405 224 R N 0.515 120.880 120.500 -0.225 0.000 2.152 224 R HA -0.225 4.116 4.340 0.002 0.000 0.232 224 R C 2.128 178.375 176.300 -0.088 0.000 1.117 224 R CA 1.556 57.571 56.100 -0.140 0.000 0.981 224 R CB -0.021 30.228 30.300 -0.086 0.000 0.870 224 R HN 0.280 nan 8.270 nan 0.000 0.451 225 E N -0.152 120.006 120.200 -0.070 0.000 2.046 225 E HA -0.104 4.247 4.350 0.002 0.000 0.190 225 E C 1.672 178.282 176.600 0.015 0.000 0.982 225 E CA 1.823 58.213 56.400 -0.016 0.000 0.800 225 E CB 0.140 29.841 29.700 0.002 0.000 0.756 225 E HN 0.370 nan 8.360 nan 0.000 0.449 226 S N -0.544 115.167 115.700 0.019 0.000 2.528 226 S HA 0.101 4.572 4.470 0.002 0.000 0.219 226 S C 1.608 176.265 174.600 0.095 0.000 0.985 226 S CA -0.079 58.179 58.200 0.097 0.000 0.914 226 S CB 0.093 63.392 63.200 0.165 0.000 0.776 226 S HN 0.017 nan 8.310 nan 0.000 0.526 227 K N 2.208 122.606 120.400 -0.003 0.000 2.211 227 K HA -0.016 4.305 4.320 0.002 0.000 0.203 227 K C 2.196 178.809 176.600 0.022 0.000 1.050 227 K CA 1.018 57.301 56.287 -0.006 0.000 0.945 227 K CB -0.186 32.242 32.500 -0.120 0.000 0.732 227 K HN 0.726 nan 8.250 nan 0.000 0.451 228 R N 0.449 120.964 120.500 0.025 0.000 2.275 228 R HA -0.002 4.339 4.340 0.002 0.000 0.199 228 R C 0.654 176.996 176.300 0.071 0.000 0.989 228 R CA 1.045 57.168 56.100 0.039 0.000 1.016 228 R CB -0.217 30.099 30.300 0.028 0.000 0.918 228 R HN -0.034 nan 8.270 nan 0.000 0.473 229 T N -1.805 112.805 114.554 0.092 0.000 3.514 229 T HA 0.349 4.700 4.350 0.002 0.000 0.259 229 T C -2.061 172.732 174.700 0.155 0.000 1.466 229 T CA -1.709 60.466 62.100 0.126 0.000 1.562 229 T CB 1.454 70.398 68.868 0.127 0.000 0.924 229 T HN -0.061 nan 8.240 nan 0.000 0.678 230 P HA -0.080 nan 4.420 nan 0.000 0.218 230 P C 1.320 178.647 177.300 0.045 0.000 1.152 230 P CA 1.019 64.159 63.100 0.065 0.000 0.826 230 P CB 0.047 31.719 31.700 -0.047 0.000 0.790 231 H N 0.332 119.458 119.070 0.094 0.000 2.353 231 H HA 0.008 4.565 4.556 0.002 0.000 0.300 231 H C 2.087 177.446 175.328 0.052 0.000 1.090 231 H CA 1.709 57.794 56.048 0.062 0.000 1.327 231 H CB -0.677 29.108 29.762 0.038 0.000 1.383 231 H HN 0.113 nan 8.280 nan 0.000 0.508 232 A N 1.788 124.721 122.820 0.189 0.000 1.902 232 A HA -0.178 4.144 4.320 0.002 0.000 0.217 232 A C 2.347 179.976 177.584 0.075 0.000 1.181 232 A CA 1.219 53.321 52.037 0.109 0.000 0.623 232 A CB -1.116 17.950 19.000 0.109 0.000 0.818 232 A HN 0.630 nan 8.150 nan 0.000 0.443 233 W N 0.762 122.039 121.300 -0.038 0.000 2.354 233 W HA -0.183 4.478 4.660 0.002 0.000 0.315 233 W C 2.301 178.744 176.519 -0.126 0.000 1.206 233 W CA 2.181 59.464 57.345 -0.103 0.000 1.290 233 W CB -0.451 28.947 29.460 -0.104 0.000 1.152 233 W HN 0.413 nan 8.180 nan 0.000 0.489 234 A N 1.030 123.849 122.820 -0.000 0.000 1.902 234 A HA -0.094 4.227 4.320 0.002 0.000 0.217 234 A C 2.175 179.656 177.584 -0.172 0.000 1.181 234 A CA 2.739 54.723 52.037 -0.089 0.000 0.623 234 A CB -1.329 17.682 19.000 0.019 0.000 0.818 234 A HN 0.353 nan 8.150 nan 0.000 0.443 235 A N -1.018 121.735 122.820 -0.112 0.000 1.933 235 A HA -0.114 4.207 4.320 0.002 0.000 0.218 235 A C 2.172 179.636 177.584 -0.200 0.000 1.175 235 A CA 1.861 53.831 52.037 -0.112 0.000 0.628 235 A CB -0.461 18.509 19.000 -0.050 0.000 0.814 235 A HN 0.429 nan 8.150 nan 0.000 0.444 236 M N -0.586 118.833 119.600 -0.302 0.000 2.229 236 M HA -0.126 4.355 4.480 0.002 0.000 0.264 236 M C 2.156 178.165 176.300 -0.483 0.000 1.063 236 M CA 1.155 56.221 55.300 -0.390 0.000 1.114 236 M CB -0.980 31.331 32.600 -0.482 0.000 1.387 236 M HN 0.423 nan 8.290 nan 0.000 0.420 237 Q N 0.275 119.716 119.800 -0.599 0.000 2.079 237 Q HA -0.146 4.195 4.340 0.002 0.000 0.200 237 Q C 1.934 177.757 176.000 -0.296 0.000 0.974 237 Q CA 1.402 56.895 55.803 -0.516 0.000 0.840 237 Q CB -0.629 27.808 28.738 -0.502 0.000 0.898 237 Q HN 0.623 nan 8.270 nan 0.000 0.430 238 Q N -0.115 119.550 119.800 -0.225 0.000 2.124 238 Q HA -0.097 4.244 4.340 0.002 0.000 0.202 238 Q C 2.223 178.144 176.000 -0.131 0.000 0.977 238 Q CA 1.418 57.135 55.803 -0.143 0.000 0.850 238 Q CB -0.051 28.624 28.738 -0.105 0.000 0.901 238 Q HN 0.166 nan 8.270 nan 0.000 0.429 239 V N 0.833 120.655 119.914 -0.155 0.000 2.358 239 V HA -0.253 3.868 4.120 0.002 0.000 0.246 239 V C 2.174 178.191 176.094 -0.128 0.000 1.047 239 V CA 1.742 63.965 62.300 -0.129 0.000 1.035 239 V CB -0.485 31.258 31.823 -0.134 0.000 0.658 239 V HN 0.283 nan 8.190 nan 0.000 0.452 240 R N -0.017 120.376 120.500 -0.179 0.000 2.083 240 R HA -0.199 4.142 4.340 0.002 0.000 0.237 240 R C 2.347 178.586 176.300 -0.101 0.000 1.137 240 R CA 1.910 57.914 56.100 -0.159 0.000 0.951 240 R CB -0.388 29.762 30.300 -0.251 0.000 0.851 240 R HN 0.601 nan 8.270 nan 0.000 0.434 241 E N 0.613 120.748 120.200 -0.109 0.000 2.114 241 E HA -0.252 4.099 4.350 0.002 0.000 0.199 241 E C 1.850 178.433 176.600 -0.029 0.000 1.008 241 E CA 2.012 58.378 56.400 -0.058 0.000 0.810 241 E CB -0.149 29.513 29.700 -0.063 0.000 0.739 241 E HN 0.455 nan 8.360 nan 0.000 0.456 242 M N -1.255 118.320 119.600 -0.042 0.000 2.495 242 M HA 0.175 4.657 4.480 0.002 0.000 0.237 242 M C 1.297 177.583 176.300 -0.024 0.000 1.131 242 M CA 0.741 56.024 55.300 -0.028 0.000 1.032 242 M CB 0.508 33.087 32.600 -0.033 0.000 1.513 242 M HN -0.032 nan 8.290 nan 0.000 0.488 243 T N -3.030 111.508 114.554 -0.027 0.000 3.364 243 T HA 0.165 4.516 4.350 0.002 0.000 0.179 243 T C 1.577 176.275 174.700 -0.003 0.000 0.939 243 T CA 0.728 62.816 62.100 -0.020 0.000 1.094 243 T CB -0.559 68.289 68.868 -0.034 0.000 1.532 243 T HN 0.274 nan 8.240 nan 0.000 0.346 244 T N 0.583 115.135 114.554 -0.003 0.000 3.060 244 T HA 0.600 4.951 4.350 0.002 0.000 0.249 244 T C 0.977 175.726 174.700 0.083 0.000 1.079 244 T CA 0.154 62.268 62.100 0.024 0.000 1.013 244 T CB -0.544 68.332 68.868 0.012 0.000 0.975 244 T HN 0.757 nan 8.240 nan 0.000 0.518 245 A N 1.763 124.636 122.820 0.089 0.000 2.540 245 A HA 0.477 4.798 4.320 0.002 0.000 0.239 245 A C 0.426 178.170 177.584 0.267 0.000 1.061 245 A CA -0.393 51.775 52.037 0.218 0.000 0.758 245 A CB -0.059 19.000 19.000 0.098 0.000 0.991 245 A HN 0.370 nan 8.150 nan 0.000 0.502 246 V N 5.699 125.860 119.914 0.413 0.000 2.470 246 V HA 0.185 4.306 4.120 0.002 0.000 0.276 246 V C -1.949 174.302 176.094 0.261 0.000 1.040 246 V CA -0.911 61.488 62.300 0.165 0.000 1.008 246 V CB 0.568 32.331 31.823 -0.100 0.000 0.990 246 V HN 0.781 nan 8.190 nan 0.000 0.477 247 P HA 0.129 nan 4.420 nan 0.000 0.276 247 P C 0.650 177.893 177.300 -0.095 0.000 1.230 247 P CA -0.454 62.690 63.100 0.074 0.000 0.776 247 P CB 0.884 32.594 31.700 0.017 0.000 0.888 248 L N 3.258 124.271 121.223 -0.349 0.000 2.013 248 L HA -0.214 4.127 4.340 0.002 0.000 0.212 248 L C 2.132 178.841 176.870 -0.269 0.000 1.073 248 L CA 1.966 56.435 54.840 -0.619 0.000 0.753 248 L CB -1.036 40.644 42.059 -0.631 0.000 0.890 248 L HN 0.475 nan 8.230 nan 0.000 0.432 249 E N -0.187 119.917 120.200 -0.159 0.000 2.097 249 E HA -0.333 4.018 4.350 0.002 0.000 0.196 249 E C 2.070 178.626 176.600 -0.074 0.000 1.000 249 E CA 1.875 58.219 56.400 -0.093 0.000 0.804 249 E CB -0.165 29.500 29.700 -0.058 0.000 0.740 249 E HN 0.757 nan 8.360 nan 0.000 0.454 250 E N -0.207 119.951 120.200 -0.070 0.000 2.058 250 E HA -0.196 4.155 4.350 0.002 0.000 0.194 250 E C 2.328 178.893 176.600 -0.059 0.000 0.997 250 E CA 1.470 57.840 56.400 -0.049 0.000 0.801 250 E CB -0.069 29.606 29.700 -0.042 0.000 0.746 250 E HN 0.318 nan 8.360 nan 0.000 0.450 251 M N -0.372 119.166 119.600 -0.105 0.000 2.175 251 M HA -0.148 4.333 4.480 0.002 0.000 0.264 251 M C 2.296 178.545 176.300 -0.086 0.000 1.063 251 M CA 0.938 56.168 55.300 -0.117 0.000 1.119 251 M CB -0.090 32.411 32.600 -0.165 0.000 1.377 251 M HN 0.229 nan 8.290 nan 0.000 0.415 252 M N -0.209 119.338 119.600 -0.088 0.000 2.117 252 M HA -0.157 4.325 4.480 0.002 0.000 0.262 252 M C 2.055 178.346 176.300 -0.015 0.000 1.065 252 M CA 1.790 57.054 55.300 -0.059 0.000 1.114 252 M CB -1.100 31.461 32.600 -0.065 0.000 1.361 252 M HN 0.249 nan 8.290 nan 0.000 0.408 253 R N -0.292 120.203 120.500 -0.009 0.000 2.148 253 R HA 0.008 4.350 4.340 0.002 0.000 0.223 253 R C 2.142 178.475 176.300 0.056 0.000 1.088 253 R CA 0.900 57.011 56.100 0.019 0.000 0.985 253 R CB -0.259 30.047 30.300 0.009 0.000 0.880 253 R HN 0.356 nan 8.270 nan 0.000 0.451 254 I N 0.423 121.029 120.570 0.059 0.000 2.353 254 I HA -0.219 3.952 4.170 0.002 0.000 0.248 254 I C 2.209 178.453 176.117 0.212 0.000 1.119 254 I CA 1.489 62.871 61.300 0.137 0.000 1.417 254 I CB -0.369 37.702 38.000 0.117 0.000 1.078 254 I HN 0.248 nan 8.210 nan 0.000 0.421 255 T N -1.923 112.691 114.554 0.100 0.000 2.951 255 T HA -0.078 4.274 4.350 0.002 0.000 0.268 255 T C 1.681 176.510 174.700 0.216 0.000 1.073 255 T CA 0.659 62.828 62.100 0.116 0.000 1.134 255 T CB -0.238 68.607 68.868 -0.039 0.000 0.884 255 T HN 0.276 nan 8.240 nan 0.000 0.479 256 E N 1.204 121.492 120.200 0.145 0.000 2.085 256 E HA -0.058 4.293 4.350 0.002 0.000 0.194 256 E C 2.177 178.871 176.600 0.157 0.000 0.994 256 E CA 1.097 57.574 56.400 0.127 0.000 0.801 256 E CB -0.295 29.451 29.700 0.076 0.000 0.743 256 E HN 0.586 nan 8.360 nan 0.000 0.453 257 I N -0.411 120.277 120.570 0.196 0.000 2.252 257 I HA -0.231 3.940 4.170 0.002 0.000 0.245 257 I C 2.371 178.692 176.117 0.340 0.000 1.102 257 I CA 0.920 62.350 61.300 0.216 0.000 1.385 257 I CB -0.298 37.813 38.000 0.186 0.000 1.064 257 I HN 0.194 nan 8.210 nan 0.000 0.414 258 W N 0.852 122.292 121.300 0.234 0.000 2.335 258 W HA -0.248 4.413 4.660 0.002 0.000 0.311 258 W C 2.575 179.082 176.519 -0.021 0.000 1.213 258 W CA 1.861 59.236 57.345 0.049 0.000 1.274 258 W CB -0.383 28.922 29.460 -0.259 0.000 1.148 258 W HN -0.059 nan 8.180 nan 0.000 0.498 259 V N 1.027 121.063 119.914 0.204 0.000 2.358 259 V HA -0.264 3.857 4.120 0.002 0.000 0.246 259 V C 1.891 177.929 176.094 -0.094 0.000 1.047 259 V CA 2.751 65.053 62.300 0.005 0.000 1.035 259 V CB -0.732 31.186 31.823 0.159 0.000 0.658 259 V HN 0.056 nan 8.190 nan 0.000 0.452 260 D N -0.307 120.087 120.400 -0.010 0.000 2.144 260 D HA -0.134 4.508 4.640 0.002 0.000 0.199 260 D C 2.235 178.498 176.300 -0.061 0.000 0.984 260 D CA 1.952 55.938 54.000 -0.023 0.000 0.834 260 D CB -0.410 40.398 40.800 0.014 0.000 0.955 260 D HN 0.502 nan 8.370 nan 0.000 0.465 261 T N 0.534 115.044 114.554 -0.072 0.000 2.770 261 T HA -0.052 4.299 4.350 0.002 0.000 0.263 261 T C 2.065 176.650 174.700 -0.192 0.000 1.039 261 T CA 1.357 63.404 62.100 -0.089 0.000 1.142 261 T CB -0.286 68.583 68.868 0.003 0.000 0.868 261 T HN 0.180 nan 8.240 nan 0.000 0.435 262 A N 2.017 124.605 122.820 -0.387 0.000 1.940 262 A HA -0.081 4.240 4.320 0.002 0.000 0.219 262 A C 2.232 179.666 177.584 -0.252 0.000 1.176 262 A CA 1.352 53.117 52.037 -0.454 0.000 0.631 262 A CB -0.594 17.887 19.000 -0.863 0.000 0.814 262 A HN 0.308 nan 8.150 nan 0.000 0.446 263 M N -0.608 118.879 119.600 -0.190 0.000 2.374 263 M HA -0.054 4.427 4.480 0.002 0.000 0.264 263 M C 1.400 177.654 176.300 -0.076 0.000 1.067 263 M CA 0.980 56.215 55.300 -0.109 0.000 1.103 263 M CB -0.990 31.565 32.600 -0.075 0.000 1.402 263 M HN 0.366 nan 8.290 nan 0.000 0.444 264 Q N 0.139 119.893 119.800 -0.076 0.000 2.360 264 Q HA 0.293 4.634 4.340 0.002 0.000 0.202 264 Q C 0.469 176.445 176.000 -0.041 0.000 0.915 264 Q CA 0.051 55.825 55.803 -0.049 0.000 0.943 264 Q CB 0.119 28.832 28.738 -0.041 0.000 1.064 264 Q HN 0.476 nan 8.270 nan 0.000 0.511 265 L N 0.702 121.895 121.223 -0.051 0.000 2.456 265 L HA 0.159 4.501 4.340 0.002 0.000 0.272 265 L C 1.065 177.927 176.870 -0.013 0.000 1.189 265 L CA -0.164 54.661 54.840 -0.026 0.000 0.846 265 L CB 0.438 42.482 42.059 -0.024 0.000 1.111 265 L HN 0.064 nan 8.230 nan 0.000 0.475 266 G N 1.035 109.836 108.800 0.001 0.000 2.537 266 G HA2 0.146 4.107 3.960 0.002 0.000 0.297 266 G HA3 0.146 4.107 3.960 0.002 0.000 0.297 266 G C 0.534 175.439 174.900 0.007 0.000 1.310 266 G CA -0.362 44.739 45.100 0.003 0.000 1.027 266 G HN 0.646 nan 8.290 nan 0.000 0.505 267 E N -0.566 119.638 120.200 0.006 0.000 2.204 267 E HA -0.105 4.246 4.350 0.002 0.000 0.194 267 E C 2.190 178.797 176.600 0.013 0.000 0.989 267 E CA 0.654 57.057 56.400 0.005 0.000 0.824 267 E CB 0.025 29.726 29.700 0.002 0.000 0.756 267 E HN 0.614 nan 8.360 nan 0.000 0.477 268 K N 0.515 120.927 120.400 0.020 0.000 2.057 268 K HA -0.072 4.250 4.320 0.002 0.000 0.206 268 K C 2.191 178.821 176.600 0.049 0.000 1.050 268 K CA 1.412 57.717 56.287 0.030 0.000 0.935 268 K CB 0.082 32.600 32.500 0.030 0.000 0.715 268 K HN -0.102 nan 8.250 nan 0.000 0.439 269 S N 1.286 117.023 115.700 0.062 0.000 2.368 269 S HA -0.067 4.404 4.470 0.002 0.000 0.224 269 S C 1.857 176.493 174.600 0.061 0.000 1.029 269 S CA 1.081 59.347 58.200 0.109 0.000 0.988 269 S CB -0.201 63.074 63.200 0.126 0.000 0.838 269 S HN 0.253 nan 8.310 nan 0.000 0.462 270 L N 0.881 122.114 121.223 0.017 0.000 2.083 270 L HA -0.076 4.265 4.340 0.002 0.000 0.209 270 L C 2.745 179.599 176.870 -0.027 0.000 1.083 270 L CA 1.169 55.996 54.840 -0.022 0.000 0.752 270 L CB -0.385 41.663 42.059 -0.017 0.000 0.899 270 L HN 0.210 nan 8.230 nan 0.000 0.433 271 R N -0.752 119.746 120.500 -0.004 0.000 2.092 271 R HA -0.104 4.238 4.340 0.002 0.000 0.231 271 R C 2.302 178.604 176.300 0.003 0.000 1.119 271 R CA 1.733 57.831 56.100 -0.003 0.000 0.970 271 R CB -0.480 29.824 30.300 0.007 0.000 0.864 271 R HN 0.328 nan 8.270 nan 0.000 0.440 272 T N 1.311 115.882 114.554 0.029 0.000 2.684 272 T HA -0.174 4.177 4.350 0.002 0.000 0.267 272 T C 1.854 176.558 174.700 0.007 0.000 1.036 272 T CA 1.430 63.566 62.100 0.060 0.000 1.148 272 T CB -0.090 68.868 68.868 0.150 0.000 0.863 272 T HN 0.190 nan 8.240 nan 0.000 0.436 273 M N 0.868 120.408 119.600 -0.100 0.000 2.117 273 M HA -0.119 4.362 4.480 0.002 0.000 0.262 273 M C 2.035 178.249 176.300 -0.143 0.000 1.065 273 M CA 1.397 56.540 55.300 -0.262 0.000 1.114 273 M CB -0.383 31.981 32.600 -0.393 0.000 1.361 273 M HN 0.097 nan 8.290 nan 0.000 0.408 274 D N -0.032 120.315 120.400 -0.087 0.000 2.117 274 D HA -0.126 4.515 4.640 0.002 0.000 0.197 274 D C 2.055 178.331 176.300 -0.040 0.000 0.987 274 D CA 1.189 55.153 54.000 -0.059 0.000 0.829 274 D CB -0.267 40.509 40.800 -0.040 0.000 0.961 274 D HN 0.333 nan 8.370 nan 0.000 0.460 275 R N -0.220 120.266 120.500 -0.023 0.000 2.092 275 R HA -0.067 4.274 4.340 0.002 0.000 0.231 275 R C 2.167 178.464 176.300 -0.005 0.000 1.119 275 R CA 0.476 56.572 56.100 -0.007 0.000 0.970 275 R CB -0.238 30.068 30.300 0.010 0.000 0.864 275 R HN 0.134 nan 8.270 nan 0.000 0.440 276 L N 0.087 121.307 121.223 -0.005 0.000 2.093 276 L HA -0.133 4.208 4.340 0.002 0.000 0.208 276 L C 2.270 179.127 176.870 -0.022 0.000 1.085 276 L CA 1.297 56.139 54.840 0.005 0.000 0.755 276 L CB -0.508 41.569 42.059 0.030 0.000 0.904 276 L HN -0.051 nan 8.230 nan 0.000 0.435 277 V N -0.533 119.350 119.914 -0.051 0.000 2.332 277 V HA -0.329 3.792 4.120 0.002 0.000 0.248 277 V C 2.741 178.810 176.094 -0.042 0.000 1.055 277 V CA 2.008 64.272 62.300 -0.060 0.000 1.038 277 V CB -0.560 31.217 31.823 -0.078 0.000 0.651 277 V HN 0.444 nan 8.190 nan 0.000 0.450 278 R N -0.118 120.363 120.500 -0.033 0.000 2.092 278 R HA -0.098 4.243 4.340 0.002 0.000 0.231 278 R C 2.207 178.495 176.300 -0.020 0.000 1.119 278 R CA 1.495 57.581 56.100 -0.025 0.000 0.970 278 R CB -0.361 29.927 30.300 -0.019 0.000 0.864 278 R HN 0.501 nan 8.270 nan 0.000 0.440 279 A N 0.649 123.460 122.820 -0.015 0.000 1.930 279 A HA -0.107 4.214 4.320 0.002 0.000 0.215 279 A C 1.278 178.853 177.584 -0.015 0.000 1.176 279 A CA 0.671 52.702 52.037 -0.010 0.000 0.632 279 A CB -0.303 18.697 19.000 0.001 0.000 0.819 279 A HN 0.559 nan 8.150 nan 0.000 0.445 280 Q N 0.000 119.788 119.800 -0.020 0.000 2.315 280 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 280 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 280 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 280 Q HN 0.000 nan 8.270 nan 0.000 0.481