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 3iyu_1_P DATA FIRST_RESID 51 DATA SEQUENCE QNYGINLPIT GSMDTAYANS TQEETFLTST LcLYYPTEAA TEINDNSWKD DATA SEQUENCE TLSQLFLTKG WPTGSVYFKE YTDIASFSVD PQLYcDYNVV LMKYDATLQL DATA SEQUENCE DMSELADLIL NEWLcNPMDI TLYYYQQTDE ANKWISMGSS cTIKVcPLNT DATA SEQUENCE QTLGIGcLTT DTATFEEVAT AEKLVITDVV DGVNHKLDVT TATcTIRNcK DATA SEQUENCE KLGPRENVAV IQVGGSDVLD ITADPTTAPQ TERMMRINWK KWWQVFYTVV DATA SEQUENCE DYVNQIIQAM SKRSRSLNSA AFY 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 51 Q HA 0.000 nan 4.340 nan 0.000 0.214 51 Q C 0.000 176.024 176.000 0.040 0.000 1.003 51 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 51 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 52 N N 0.079 118.813 118.700 0.057 0.000 3.348 52 N HA -0.321 4.419 4.740 0.000 0.000 0.192 52 N C 0.877 176.493 175.510 0.177 0.000 0.298 52 N CA 3.023 56.133 53.050 0.100 0.000 2.113 52 N CB -1.842 36.693 38.487 0.080 0.000 1.347 52 N HN 0.521 nan 8.380 nan 0.000 0.389 53 Y N 1.264 121.601 120.300 0.062 0.000 2.479 53 Y HA 0.425 4.975 4.550 0.000 0.000 0.283 53 Y C 1.339 177.345 175.900 0.176 0.000 1.109 53 Y CA 0.860 59.058 58.100 0.163 0.000 1.239 53 Y CB -0.452 37.939 38.460 -0.115 0.000 1.108 53 Y HN 0.281 nan 8.280 nan 0.000 0.548 54 G N 3.621 112.067 108.800 -0.590 0.000 2.249 54 G HA2 -0.056 3.904 3.960 0.000 0.000 0.281 54 G HA3 -0.056 3.904 3.960 0.000 0.000 0.281 54 G C -0.092 174.545 174.900 -0.438 0.000 0.862 54 G CA -0.059 44.642 45.100 -0.666 0.000 1.237 54 G HN 0.495 nan 8.290 nan 0.000 0.340 55 I N 2.858 123.122 120.570 -0.509 0.000 2.680 55 I HA -0.084 4.086 4.170 0.000 0.000 0.286 55 I C 0.395 176.432 176.117 -0.133 0.000 1.144 55 I CA -0.454 60.721 61.300 -0.209 0.000 1.370 55 I CB -0.123 37.805 38.000 -0.119 0.000 1.420 55 I HN 0.366 nan 8.210 nan 0.000 0.540 56 N N 7.136 125.781 118.700 -0.093 0.000 2.412 56 N HA -0.011 4.729 4.740 0.000 0.000 0.258 56 N C 1.060 176.539 175.510 -0.051 0.000 1.236 56 N CA 0.102 53.115 53.050 -0.063 0.000 0.882 56 N CB 1.052 39.512 38.487 -0.044 0.000 1.066 56 N HN 0.558 nan 8.380 nan 0.000 0.465 57 L N 1.355 122.553 121.223 -0.041 0.000 2.265 57 L HA -0.018 4.322 4.340 0.000 0.000 0.215 57 L C -1.132 175.723 176.870 -0.025 0.000 1.117 57 L CA 0.793 55.614 54.840 -0.030 0.000 0.782 57 L CB -0.888 41.157 42.059 -0.022 0.000 0.914 57 L HN 0.499 nan 8.230 nan 0.000 0.441 58 P HA 0.411 nan 4.420 nan 0.000 0.367 58 P C -1.243 176.044 177.300 -0.022 0.000 1.378 58 P CA -0.519 62.568 63.100 -0.022 0.000 1.419 58 P CB 2.631 34.321 31.700 -0.017 0.000 2.663 59 I N 0.627 121.185 120.570 -0.020 0.000 2.428 59 I HA 0.266 4.436 4.170 0.000 0.000 0.296 59 I C 0.991 177.098 176.117 -0.017 0.000 0.985 59 I CA -0.336 60.953 61.300 -0.018 0.000 1.260 59 I CB 1.309 39.298 38.000 -0.018 0.000 1.389 59 I HN 0.250 nan 8.210 nan 0.000 0.484 60 T N 3.678 118.222 114.554 -0.017 0.000 2.788 60 T HA 0.017 4.367 4.350 0.000 0.000 0.333 60 T C 1.074 175.765 174.700 -0.016 0.000 1.090 60 T CA 0.318 62.408 62.100 -0.017 0.000 1.094 60 T CB 0.486 69.343 68.868 -0.018 0.000 0.999 60 T HN 0.955 nan 8.240 nan 0.000 0.549 61 G N 0.348 109.139 108.800 -0.015 0.000 3.324 61 G HA2 0.238 4.198 3.960 0.000 0.000 0.251 61 G HA3 0.238 4.198 3.960 0.000 0.000 0.251 61 G C 0.467 175.357 174.900 -0.017 0.000 1.072 61 G CA -0.208 44.883 45.100 -0.014 0.000 0.787 61 G HN 0.811 nan 8.290 nan 0.000 0.537 62 S N -0.061 115.627 115.700 -0.021 0.000 2.549 62 S HA 0.280 4.750 4.470 0.000 0.000 0.286 62 S C 0.363 174.942 174.600 -0.035 0.000 1.314 62 S CA -0.327 57.858 58.200 -0.025 0.000 1.062 62 S CB 1.281 64.466 63.200 -0.025 0.000 0.865 62 S HN 0.044 nan 8.310 nan 0.000 0.498 63 M N 3.240 122.818 119.600 -0.036 0.000 3.213 63 M HA 0.207 4.687 4.480 0.000 0.000 0.275 63 M C 0.789 177.047 176.300 -0.070 0.000 1.424 63 M CA -0.335 54.935 55.300 -0.050 0.000 1.561 63 M CB -0.666 31.916 32.600 -0.031 0.000 1.109 63 M HN 0.847 nan 8.290 nan 0.000 0.552 64 D N 1.072 121.419 120.400 -0.089 0.000 2.219 64 D HA -0.128 4.512 4.640 0.000 0.000 0.205 64 D C 0.698 176.909 176.300 -0.148 0.000 0.970 64 D CA 1.678 55.619 54.000 -0.099 0.000 0.851 64 D CB 0.357 41.102 40.800 -0.092 0.000 0.943 64 D HN 0.710 nan 8.370 nan 0.000 0.488 65 T N -1.578 112.843 114.554 -0.222 0.000 4.358 65 T HA -0.222 4.128 4.350 0.000 0.000 0.326 65 T C -0.201 174.146 174.700 -0.589 0.000 0.793 65 T CA 0.715 62.586 62.100 -0.381 0.000 1.973 65 T CB -1.954 66.793 68.868 -0.201 0.000 1.915 65 T HN 0.358 nan 8.240 nan 0.000 0.920 66 A N 1.726 124.268 122.820 -0.463 0.000 2.253 66 A HA 0.658 4.978 4.320 0.000 0.000 0.316 66 A C -0.335 177.040 177.584 -0.349 0.000 1.327 66 A CA -0.528 51.301 52.037 -0.347 0.000 0.917 66 A CB 0.334 19.241 19.000 -0.155 0.000 1.162 66 A HN 0.587 nan 8.150 nan 0.000 0.535 67 Y N 1.667 121.965 120.300 -0.003 0.000 2.393 67 Y HA 0.380 4.930 4.550 0.000 0.000 0.338 67 Y C 1.037 176.933 175.900 -0.006 0.000 1.029 67 Y CA -0.124 57.974 58.100 -0.004 0.000 1.239 67 Y CB 1.175 39.633 38.460 -0.003 0.000 1.170 67 Y HN 0.731 nan 8.280 nan 0.000 0.515 68 A N 4.625 127.517 122.820 0.119 0.000 2.805 68 A HA 0.123 4.443 4.320 0.000 0.000 0.301 68 A C 0.098 177.719 177.584 0.061 0.000 1.557 68 A CA -0.978 51.096 52.037 0.062 0.000 1.254 68 A CB -1.256 17.767 19.000 0.037 0.000 1.114 68 A HN 0.815 nan 8.150 nan 0.000 0.553 69 N N 2.013 120.744 118.700 0.052 0.000 2.374 69 N HA 0.125 4.865 4.740 0.000 0.000 0.241 69 N C 0.549 176.056 175.510 -0.005 0.000 1.262 69 N CA 0.868 53.934 53.050 0.027 0.000 0.880 69 N CB 0.648 39.147 38.487 0.020 0.000 1.105 69 N HN 0.882 nan 8.380 nan 0.000 0.438 70 S N 0.579 116.265 115.700 -0.022 0.000 4.156 70 S HA -0.357 4.113 4.470 0.000 0.000 0.623 70 S C 0.855 175.426 174.600 -0.048 0.000 1.870 70 S CA 3.370 61.536 58.200 -0.057 0.000 4.247 70 S CB -1.960 61.186 63.200 -0.090 0.000 0.202 70 S HN 1.944 nan 8.310 nan 0.000 0.460 71 T N -0.609 113.909 114.554 -0.060 0.000 7.410 71 T HA -0.197 4.153 4.350 0.000 0.000 0.295 71 T C 0.963 175.618 174.700 -0.075 0.000 2.120 71 T CA 1.797 63.876 62.100 -0.035 0.000 3.590 71 T CB -2.052 66.819 68.868 0.006 0.000 1.202 71 T HN 0.790 nan 8.240 nan 0.000 0.602 72 Q N 0.575 120.287 119.800 -0.147 0.000 2.364 72 Q HA 0.055 4.395 4.340 0.000 0.000 0.207 72 Q C 1.801 177.480 176.000 -0.535 0.000 0.970 72 Q CA 1.349 56.979 55.803 -0.288 0.000 0.888 72 Q CB -0.082 28.409 28.738 -0.413 0.000 0.951 72 Q HN 0.657 nan 8.270 nan 0.000 0.469 73 E N 0.695 120.672 120.200 -0.372 0.000 2.489 73 E HA -0.093 4.257 4.350 0.000 0.000 0.193 73 E C 0.770 177.276 176.600 -0.157 0.000 1.057 73 E CA 0.150 56.358 56.400 -0.321 0.000 0.866 73 E CB 0.365 29.935 29.700 -0.218 0.000 0.916 73 E HN 0.392 nan 8.360 nan 0.000 0.500 74 E N -1.066 119.070 120.200 -0.107 0.000 2.330 74 E HA 0.023 4.373 4.350 0.000 0.000 0.200 74 E C 1.577 178.165 176.600 -0.020 0.000 0.922 74 E CA 0.495 56.871 56.400 -0.040 0.000 0.935 74 E CB 0.523 30.217 29.700 -0.010 0.000 0.917 74 E HN 0.073 nan 8.360 nan 0.000 0.491 75 T N 1.015 115.559 114.554 -0.017 0.000 2.904 75 T HA -0.055 4.295 4.350 0.000 0.000 0.267 75 T C 1.311 175.885 174.700 -0.210 0.000 1.059 75 T CA 0.701 62.791 62.100 -0.017 0.000 1.137 75 T CB -0.163 68.719 68.868 0.023 0.000 0.879 75 T HN 0.025 nan 8.240 nan 0.000 0.467 76 F N 1.436 121.044 119.950 -0.570 0.000 2.134 76 F HA 0.081 4.608 4.527 0.000 0.000 0.299 76 F C 2.066 177.582 175.800 -0.473 0.000 1.097 76 F CA 0.271 57.793 58.000 -0.796 0.000 1.264 76 F CB -0.965 37.703 39.000 -0.553 0.000 1.001 76 F HN 0.138 nan 8.300 nan 0.000 0.479 77 L N -1.364 119.820 121.223 -0.064 0.000 2.068 77 L HA -0.121 4.219 4.340 0.000 0.000 0.204 77 L C 2.070 178.924 176.870 -0.028 0.000 1.076 77 L CA 1.609 56.425 54.840 -0.040 0.000 0.753 77 L CB -1.003 41.046 42.059 -0.017 0.000 0.910 77 L HN 0.019 nan 8.230 nan 0.000 0.439 78 T N -1.127 113.419 114.554 -0.014 0.000 3.037 78 T HA 0.055 4.405 4.350 0.000 0.000 0.251 78 T C 0.836 175.584 174.700 0.079 0.000 1.079 78 T CA 0.282 62.402 62.100 0.034 0.000 1.067 78 T CB 0.135 69.031 68.868 0.046 0.000 0.948 78 T HN 0.358 nan 8.240 nan 0.000 0.496 79 S N 1.808 117.557 115.700 0.083 0.000 2.638 79 S HA 0.621 5.091 4.470 0.000 0.000 0.298 79 S C -0.146 174.663 174.600 0.349 0.000 1.111 79 S CA -0.824 57.525 58.200 0.248 0.000 1.027 79 S CB 1.513 65.001 63.200 0.479 0.000 1.064 79 S HN 0.257 nan 8.310 nan 0.000 0.525 80 T N 0.140 114.957 114.554 0.439 0.000 2.859 80 T HA 0.657 5.007 4.350 0.000 0.000 0.281 80 T C -0.756 174.191 174.700 0.413 0.000 1.005 80 T CA -0.798 61.557 62.100 0.427 0.000 1.025 80 T CB 1.072 70.117 68.868 0.296 0.000 0.977 80 T HN 0.618 nan 8.240 nan 0.000 0.458 81 L N 2.300 123.619 121.223 0.161 0.000 2.325 81 L HA 0.664 5.004 4.340 0.000 0.000 0.281 81 L C -1.184 175.616 176.870 -0.117 0.000 1.004 81 L CA -0.758 53.992 54.840 -0.151 0.000 0.823 81 L CB 1.002 42.505 42.059 -0.927 0.000 1.236 81 L HN 0.977 nan 8.230 nan 0.000 0.415 82 c N 6.006 124.597 118.600 -0.015 0.000 2.301 82 c HA 0.542 5.112 4.570 0.000 0.000 0.323 82 c C -0.049 173.979 174.090 -0.102 0.000 1.265 82 c CA -1.004 55.285 56.329 -0.067 0.000 1.503 82 c CB 0.484 43.038 42.510 0.073 0.000 2.195 82 c HN 0.670 nan 8.230 nan 0.000 0.477 83 L N 4.214 125.280 121.223 -0.261 0.000 2.264 83 L HA 0.431 4.771 4.340 0.000 0.000 0.289 83 L C -0.919 175.909 176.870 -0.070 0.000 1.044 83 L CA -0.302 54.516 54.840 -0.037 0.000 0.807 83 L CB 0.561 42.648 42.059 0.047 0.000 1.192 83 L HN 0.614 nan 8.230 nan 0.000 0.425 84 Y N 3.467 123.896 120.300 0.214 0.000 2.331 84 Y HA 0.481 5.031 4.550 0.000 0.000 0.338 84 Y C -0.120 175.927 175.900 0.245 0.000 0.992 84 Y CA -0.687 57.500 58.100 0.145 0.000 1.121 84 Y CB 1.150 39.668 38.460 0.097 0.000 1.184 84 Y HN 0.392 nan 8.280 nan 0.000 0.469 85 Y N 1.893 122.340 120.300 0.245 0.000 2.638 85 Y HA 0.831 5.381 4.550 -0.000 0.000 0.339 85 Y C -3.294 172.164 175.900 -0.736 0.000 1.084 85 Y CA -3.643 54.437 58.100 -0.034 0.000 1.068 85 Y CB 1.140 39.623 38.460 0.038 0.000 1.294 85 Y HN 0.235 nan 8.280 nan 0.000 0.480 86 P HA 0.181 nan 4.420 nan 0.000 0.282 86 P C -0.034 177.023 177.300 -0.406 0.000 1.259 86 P CA -0.194 62.303 63.100 -1.004 0.000 0.826 86 P CB 2.144 33.523 31.700 -0.535 0.000 1.064 87 T N 0.352 114.732 114.554 -0.289 0.000 2.622 87 T HA -0.199 4.151 4.350 0.000 0.000 0.266 87 T C 1.611 176.201 174.700 -0.183 0.000 1.047 87 T CA 2.036 64.049 62.100 -0.144 0.000 1.159 87 T CB -0.763 68.058 68.868 -0.079 0.000 0.863 87 T HN 0.536 nan 8.240 nan 0.000 0.422 88 E N 1.344 121.456 120.200 -0.146 0.000 2.169 88 E HA -0.218 4.132 4.350 0.000 0.000 0.202 88 E C 2.102 178.512 176.600 -0.316 0.000 1.016 88 E CA 1.533 57.870 56.400 -0.105 0.000 0.817 88 E CB -0.609 29.121 29.700 0.051 0.000 0.736 88 E HN 0.492 nan 8.360 nan 0.000 0.462 89 A N 0.530 122.915 122.820 -0.724 0.000 1.851 89 A HA -0.114 4.206 4.320 0.000 0.000 0.216 89 A C 2.479 179.402 177.584 -1.103 0.000 1.195 89 A CA 2.563 53.555 52.037 -1.740 0.000 0.622 89 A CB -1.234 16.571 19.000 -1.991 0.000 0.831 89 A HN 0.423 nan 8.150 nan 0.000 0.444 90 A N -1.291 121.034 122.820 -0.825 0.000 1.898 90 A HA -0.046 4.274 4.320 0.000 0.000 0.216 90 A C 2.281 179.502 177.584 -0.605 0.000 1.181 90 A CA 2.224 53.697 52.037 -0.940 0.000 0.620 90 A CB -1.323 17.402 19.000 -0.458 0.000 0.819 90 A HN 0.450 nan 8.150 nan 0.000 0.442 91 T N -0.307 114.045 114.554 -0.337 0.000 2.759 91 T HA -0.185 4.165 4.350 0.000 0.000 0.269 91 T C 1.782 176.386 174.700 -0.158 0.000 1.042 91 T CA 1.607 63.595 62.100 -0.187 0.000 1.140 91 T CB -0.245 68.567 68.868 -0.093 0.000 0.864 91 T HN 0.723 nan 8.240 nan 0.000 0.455 92 E N 0.314 120.418 120.200 -0.159 0.000 2.268 92 E HA -0.046 4.304 4.350 0.000 0.000 0.195 92 E C 1.957 178.521 176.600 -0.061 0.000 0.995 92 E CA 0.555 56.944 56.400 -0.018 0.000 0.836 92 E CB -0.156 29.656 29.700 0.187 0.000 0.763 92 E HN 0.517 nan 8.360 nan 0.000 0.491 93 I N 0.637 121.027 120.570 -0.300 0.000 2.500 93 I HA -0.151 4.019 4.170 0.000 0.000 0.252 93 I C 0.807 176.906 176.117 -0.030 0.000 1.142 93 I CA 0.382 61.495 61.300 -0.310 0.000 1.451 93 I CB -0.061 37.302 38.000 -1.063 0.000 1.093 93 I HN 0.139 nan 8.210 nan 0.000 0.430 94 N N 1.412 120.040 118.700 -0.121 0.000 2.708 94 N HA -0.220 4.520 4.740 0.000 0.000 0.249 94 N C -0.524 175.014 175.510 0.045 0.000 1.097 94 N CA 0.755 53.791 53.050 -0.023 0.000 0.710 94 N CB -0.906 37.592 38.487 0.019 0.000 1.032 94 N HN 0.346 nan 8.380 nan 0.000 0.551 95 D N -1.154 119.293 120.400 0.079 0.000 2.457 95 D HA 0.310 4.950 4.640 0.000 0.000 0.240 95 D C 0.459 176.875 176.300 0.194 0.000 1.041 95 D CA -0.510 53.586 54.000 0.160 0.000 0.861 95 D CB 0.743 41.711 40.800 0.279 0.000 1.394 95 D HN 0.039 nan 8.370 nan 0.000 0.473 96 N N 0.197 118.965 118.700 0.114 0.000 2.463 96 N HA -0.061 4.679 4.740 0.000 0.000 0.181 96 N C 0.609 176.130 175.510 0.019 0.000 1.078 96 N CA 0.394 53.486 53.050 0.069 0.000 0.902 96 N CB 0.396 38.898 38.487 0.025 0.000 0.970 96 N HN 0.350 nan 8.380 nan 0.000 0.451 97 S N -0.618 115.108 115.700 0.044 0.000 2.754 97 S HA 0.087 4.557 4.470 0.000 0.000 0.247 97 S C 1.493 176.057 174.600 -0.060 0.000 1.031 97 S CA -0.926 57.244 58.200 -0.050 0.000 1.014 97 S CB -0.768 62.418 63.200 -0.024 0.000 0.918 97 S HN 0.407 nan 8.310 nan 0.000 0.519 98 W N 3.174 124.381 121.300 -0.155 0.000 2.358 98 W HA -0.018 4.642 4.660 -0.000 0.000 0.303 98 W C 0.908 177.141 176.519 -0.478 0.000 1.208 98 W CA 0.968 58.178 57.345 -0.224 0.000 1.274 98 W CB -0.881 28.325 29.460 -0.422 0.000 1.138 98 W HN 0.259 nan 8.180 nan 0.000 0.515 99 K N 0.608 120.029 120.400 -1.631 0.000 2.103 99 K HA -0.218 4.102 4.320 0.000 0.000 0.207 99 K C 1.719 177.725 176.600 -0.990 0.000 1.048 99 K CA 2.014 57.139 56.287 -1.937 0.000 0.930 99 K CB -0.566 30.845 32.500 -1.816 0.000 0.716 99 K HN 0.044 nan 8.250 nan 0.000 0.444 100 D N 0.777 120.835 120.400 -0.570 0.000 2.084 100 D HA -0.106 4.534 4.640 0.000 0.000 0.196 100 D C 1.665 177.862 176.300 -0.171 0.000 0.985 100 D CA 1.535 55.362 54.000 -0.289 0.000 0.826 100 D CB -0.156 40.526 40.800 -0.197 0.000 0.978 100 D HN 0.022 nan 8.370 nan 0.000 0.456 101 T N 0.943 115.425 114.554 -0.120 0.000 2.635 101 T HA -0.147 4.203 4.350 0.000 0.000 0.267 101 T C 2.138 176.808 174.700 -0.050 0.000 1.040 101 T CA 1.193 63.275 62.100 -0.030 0.000 1.156 101 T CB -0.485 68.431 68.868 0.081 0.000 0.863 101 T HN 0.173 nan 8.240 nan 0.000 0.430 102 L N 0.900 122.062 121.223 -0.101 0.000 2.127 102 L HA -0.130 4.210 4.340 0.000 0.000 0.211 102 L C 2.818 179.669 176.870 -0.033 0.000 1.089 102 L CA 0.983 55.740 54.840 -0.138 0.000 0.757 102 L CB -0.602 41.371 42.059 -0.144 0.000 0.899 102 L HN 0.266 nan 8.230 nan 0.000 0.434 103 S N -0.895 114.843 115.700 0.064 0.000 2.383 103 S HA -0.158 4.312 4.470 0.000 0.000 0.227 103 S C 1.935 176.624 174.600 0.149 0.000 1.026 103 S CA 0.903 59.228 58.200 0.209 0.000 0.981 103 S CB -0.095 63.164 63.200 0.098 0.000 0.818 103 S HN 0.430 nan 8.310 nan 0.000 0.472 104 Q N 0.962 120.795 119.800 0.055 0.000 2.119 104 Q HA 0.107 4.447 4.340 0.000 0.000 0.201 104 Q C 2.209 178.245 176.000 0.061 0.000 0.972 104 Q CA 0.812 56.646 55.803 0.051 0.000 0.847 104 Q CB -0.599 28.150 28.738 0.018 0.000 0.903 104 Q HN 0.494 nan 8.270 nan 0.000 0.433 105 L N -0.597 120.633 121.223 0.011 0.000 2.191 105 L HA -0.101 4.239 4.340 0.000 0.000 0.212 105 L C 2.115 178.991 176.870 0.010 0.000 1.103 105 L CA 0.809 55.631 54.840 -0.030 0.000 0.769 105 L CB -0.372 41.602 42.059 -0.140 0.000 0.908 105 L HN 0.132 nan 8.230 nan 0.000 0.438 106 F N -0.325 119.642 119.950 0.028 0.000 2.502 106 F HA -0.133 4.394 4.527 0.000 0.000 0.298 106 F C 2.137 177.989 175.800 0.086 0.000 1.111 106 F CA 0.229 58.242 58.000 0.021 0.000 1.445 106 F CB 0.128 39.110 39.000 -0.029 0.000 1.081 106 F HN 0.023 nan 8.300 nan 0.000 0.558 107 L N -0.994 120.384 121.223 0.258 0.000 2.093 107 L HA -0.209 4.131 4.340 0.000 0.000 0.208 107 L C 2.563 179.544 176.870 0.185 0.000 1.085 107 L CA 1.407 56.361 54.840 0.191 0.000 0.755 107 L CB -1.158 40.976 42.059 0.126 0.000 0.904 107 L HN 0.110 nan 8.230 nan 0.000 0.435 108 T N -0.122 114.530 114.554 0.164 0.000 2.635 108 T HA -0.206 4.144 4.350 0.000 0.000 0.267 108 T C 1.868 176.693 174.700 0.208 0.000 1.040 108 T CA 1.465 63.654 62.100 0.148 0.000 1.156 108 T CB 0.000 68.930 68.868 0.103 0.000 0.863 108 T HN 0.100 nan 8.240 nan 0.000 0.430 109 K N 0.485 121.040 120.400 0.258 0.000 2.574 109 K HA 0.102 4.422 4.320 0.000 0.000 0.193 109 K C 1.363 178.200 176.600 0.395 0.000 1.035 109 K CA 0.766 57.259 56.287 0.343 0.000 0.982 109 K CB -0.320 32.398 32.500 0.363 0.000 0.795 109 K HN 0.642 nan 8.250 nan 0.000 0.491 110 G N 0.769 109.739 108.800 0.282 0.000 2.167 110 G HA2 -0.171 3.789 3.960 0.000 0.000 0.194 110 G HA3 -0.171 3.789 3.960 0.000 0.000 0.194 110 G C -0.964 173.658 174.900 -0.462 0.000 1.027 110 G CA -0.500 44.691 45.100 0.152 0.000 0.717 110 G HN 0.152 nan 8.290 nan 0.000 0.501 111 W N 1.445 122.562 121.300 -0.306 0.000 2.362 111 W HA 0.545 5.205 4.660 0.000 0.000 0.316 111 W C -1.681 174.767 176.519 -0.119 0.000 1.024 111 W CA -2.652 54.507 57.345 -0.309 0.000 1.270 111 W CB 1.415 30.601 29.460 -0.457 0.000 1.273 111 W HN 0.026 nan 8.180 nan 0.000 0.424 112 P HA -0.107 nan 4.420 nan 0.000 0.266 112 P C 1.109 178.447 177.300 0.063 0.000 1.186 112 P CA 0.879 64.014 63.100 0.057 0.000 0.767 112 P CB 1.076 32.794 31.700 0.030 0.000 0.820 113 T N 0.943 115.525 114.554 0.046 0.000 2.527 113 T HA -0.264 4.086 4.350 0.000 0.000 0.258 113 T C 2.009 176.698 174.700 -0.018 0.000 1.175 113 T CA 1.858 63.972 62.100 0.023 0.000 1.168 113 T CB -1.923 66.951 68.868 0.009 0.000 0.860 113 T HN 0.571 nan 8.240 nan 0.000 0.429 114 G N 0.198 108.982 108.800 -0.026 0.000 2.807 114 G HA2 0.042 4.002 3.960 0.000 0.000 0.207 114 G HA3 0.042 4.002 3.960 0.000 0.000 0.207 114 G C 1.579 176.422 174.900 -0.095 0.000 1.151 114 G CA 0.840 45.894 45.100 -0.077 0.000 0.800 114 G HN 0.616 nan 8.290 nan 0.000 0.523 115 S N -0.840 114.846 115.700 -0.023 0.000 2.362 115 S HA 0.063 4.533 4.470 0.000 0.000 0.221 115 S C 1.108 175.715 174.600 0.011 0.000 1.032 115 S CA 0.217 58.464 58.200 0.079 0.000 0.973 115 S CB 0.011 63.333 63.200 0.203 0.000 0.849 115 S HN 0.001 nan 8.310 nan 0.000 0.465 116 V N 2.503 122.309 119.914 -0.180 0.000 2.465 116 V HA 0.400 4.520 4.120 0.000 0.000 0.279 116 V C -1.067 174.808 176.094 -0.366 0.000 1.045 116 V CA -0.545 61.561 62.300 -0.322 0.000 0.938 116 V CB 0.574 32.058 31.823 -0.565 0.000 0.986 116 V HN 0.381 nan 8.190 nan 0.000 0.467 117 Y N 3.865 123.978 120.300 -0.312 0.000 2.409 117 Y HA 0.646 5.196 4.550 -0.000 0.000 0.339 117 Y C -0.412 175.243 175.900 -0.408 0.000 1.033 117 Y CA -1.216 56.756 58.100 -0.213 0.000 1.094 117 Y CB 1.578 39.941 38.460 -0.161 0.000 1.210 117 Y HN 0.491 nan 8.280 nan 0.000 0.456 118 F N 3.077 123.018 119.950 -0.014 0.000 2.366 118 F HA 0.456 4.983 4.527 0.000 0.000 0.366 118 F C -0.336 175.403 175.800 -0.103 0.000 1.096 118 F CA -1.263 56.747 58.000 0.016 0.000 1.060 118 F CB 0.747 39.747 39.000 0.000 0.000 1.282 118 F HN 0.101 nan 8.300 nan 0.000 0.450 119 K N 2.732 122.988 120.400 -0.239 0.000 2.213 119 K HA 0.312 4.632 4.320 0.000 0.000 0.270 119 K C -0.152 176.160 176.600 -0.480 0.000 1.002 119 K CA -0.467 55.635 56.287 -0.309 0.000 0.868 119 K CB 1.196 33.483 32.500 -0.355 0.000 1.093 119 K HN 0.598 nan 8.250 nan 0.000 0.454 120 E N 3.236 123.222 120.200 -0.357 0.000 1.993 120 E HA 0.080 4.430 4.350 0.000 0.000 0.271 120 E C -0.651 175.892 176.600 -0.094 0.000 1.008 120 E CA -0.600 55.548 56.400 -0.420 0.000 0.814 120 E CB 0.109 29.707 29.700 -0.170 0.000 1.098 120 E HN 0.388 nan 8.360 nan 0.000 0.407 121 Y N 0.161 120.414 120.300 -0.077 0.000 2.316 121 Y HA 0.222 4.772 4.550 0.000 0.000 0.331 121 Y C 1.291 177.221 175.900 0.049 0.000 1.083 121 Y CA -0.780 57.366 58.100 0.077 0.000 1.206 121 Y CB 0.788 39.321 38.460 0.123 0.000 1.195 121 Y HN 0.249 nan 8.280 nan 0.000 0.497 122 T N -1.433 113.204 114.554 0.139 0.000 3.100 122 T HA 0.118 4.468 4.350 0.000 0.000 0.253 122 T C -0.268 174.512 174.700 0.135 0.000 1.118 122 T CA 0.431 62.550 62.100 0.032 0.000 1.058 122 T CB -0.411 68.486 68.868 0.049 0.000 0.953 122 T HN 0.827 nan 8.240 nan 0.000 0.515 123 D N -0.536 120.074 120.400 0.350 0.000 2.609 123 D HA 0.286 4.926 4.640 0.000 0.000 0.239 123 D C 0.684 177.250 176.300 0.444 0.000 1.229 123 D CA -1.091 53.115 54.000 0.344 0.000 0.808 123 D CB 0.619 41.537 40.800 0.196 0.000 1.448 123 D HN 0.072 nan 8.370 nan 0.000 0.433 124 I N 0.675 121.429 120.570 0.307 0.000 2.394 124 I HA -0.175 3.995 4.170 0.000 0.000 0.251 124 I C 2.453 178.660 176.117 0.149 0.000 1.136 124 I CA 1.495 62.897 61.300 0.170 0.000 1.425 124 I CB -0.289 37.786 38.000 0.126 0.000 1.079 124 I HN 0.582 nan 8.210 nan 0.000 0.425 125 A N -0.092 122.805 122.820 0.128 0.000 1.873 125 A HA -0.226 4.094 4.320 0.000 0.000 0.215 125 A C 2.511 180.140 177.584 0.074 0.000 1.186 125 A CA 2.199 54.283 52.037 0.079 0.000 0.616 125 A CB -0.792 18.248 19.000 0.068 0.000 0.823 125 A HN 0.377 nan 8.150 nan 0.000 0.442 126 S N -1.404 114.371 115.700 0.126 0.000 2.355 126 S HA -0.155 4.315 4.470 0.000 0.000 0.222 126 S C 1.778 176.450 174.600 0.120 0.000 1.031 126 S CA 1.521 59.792 58.200 0.118 0.000 0.993 126 S CB -0.549 62.744 63.200 0.155 0.000 0.859 126 S HN 0.620 nan 8.310 nan 0.000 0.453 127 F N 3.078 123.046 119.950 0.031 0.000 2.236 127 F HA -0.021 4.506 4.527 -0.000 0.000 0.302 127 F C 1.668 177.401 175.800 -0.112 0.000 1.073 127 F CA 1.533 59.502 58.000 -0.051 0.000 1.336 127 F CB -0.406 38.415 39.000 -0.298 0.000 1.040 127 F HN 0.303 nan 8.300 nan 0.000 0.507 128 S N -0.449 115.128 115.700 -0.205 0.000 2.577 128 S HA 0.375 4.845 4.470 0.000 0.000 0.239 128 S C 0.340 174.824 174.600 -0.194 0.000 1.236 128 S CA 0.181 58.210 58.200 -0.285 0.000 1.233 128 S CB 0.252 63.367 63.200 -0.143 0.000 0.908 128 S HN 0.206 nan 8.310 nan 0.000 0.493 129 V N -0.211 119.588 119.914 -0.192 0.000 3.283 129 V HA 0.329 4.449 4.120 0.000 0.000 0.265 129 V C 0.108 176.125 176.094 -0.128 0.000 1.672 129 V CA 0.411 62.634 62.300 -0.127 0.000 1.020 129 V CB 1.147 32.932 31.823 -0.062 0.000 0.854 129 V HN 0.568 nan 8.190 nan 0.000 0.408 130 D N 0.250 120.557 120.400 -0.155 0.000 2.516 130 D HA 0.219 4.859 4.640 0.000 0.000 0.241 130 D C -2.193 173.992 176.300 -0.192 0.000 1.246 130 D CA -0.403 53.517 54.000 -0.133 0.000 0.808 130 D CB 0.550 41.309 40.800 -0.069 0.000 1.147 130 D HN 0.349 nan 8.370 nan 0.000 0.527 131 P HA -0.181 nan 4.420 nan 0.000 0.044 131 P C -0.584 176.533 177.300 -0.305 0.000 0.521 131 P CA 0.754 63.623 63.100 -0.384 0.000 1.057 131 P CB -0.724 30.743 31.700 -0.388 0.000 1.807 132 Q N 2.279 121.888 119.800 -0.319 0.000 2.706 132 Q HA 0.284 4.624 4.340 0.000 0.000 0.250 132 Q C 0.519 176.174 176.000 -0.575 0.000 1.120 132 Q CA -0.808 54.752 55.803 -0.406 0.000 0.972 132 Q CB 0.725 29.216 28.738 -0.412 0.000 1.173 132 Q HN 0.477 nan 8.270 nan 0.000 0.522 133 L N 2.048 123.073 121.223 -0.330 0.000 2.700 133 L HA -0.135 4.205 4.340 0.000 0.000 0.276 133 L C 0.599 177.391 176.870 -0.129 0.000 1.200 133 L CA 0.517 55.268 54.840 -0.148 0.000 0.951 133 L CB -0.147 41.851 42.059 -0.101 0.000 1.226 133 L HN 0.564 nan 8.230 nan 0.000 0.489 134 Y N 2.312 122.705 120.300 0.156 0.000 2.347 134 Y HA -0.029 4.521 4.550 0.000 0.000 0.294 134 Y C 1.584 177.459 175.900 -0.042 0.000 1.117 134 Y CA 0.004 58.119 58.100 0.024 0.000 1.184 134 Y CB 0.010 38.447 38.460 -0.040 0.000 1.047 134 Y HN 0.709 nan 8.280 nan 0.000 0.546 135 c N -0.834 117.867 118.600 0.168 0.000 2.407 135 c HA 0.380 4.950 4.570 0.000 0.000 0.366 135 c C 1.470 175.614 174.090 0.090 0.000 1.213 135 c CA -1.127 55.251 56.329 0.081 0.000 2.011 135 c CB 1.336 43.894 42.510 0.080 0.000 2.306 135 c HN 0.342 nan 8.230 nan 0.000 0.527 136 D N 0.163 120.615 120.400 0.087 0.000 2.126 136 D HA -0.097 4.543 4.640 0.000 0.000 0.190 136 D C -0.025 176.183 176.300 -0.153 0.000 1.001 136 D CA 2.138 56.130 54.000 -0.014 0.000 0.841 136 D CB -0.294 40.560 40.800 0.089 0.000 0.949 136 D HN 0.755 nan 8.370 nan 0.000 0.446 137 Y N 0.351 120.729 120.300 0.130 0.000 2.341 137 Y HA 0.359 4.909 4.550 -0.000 0.000 0.338 137 Y C 0.276 176.248 175.900 0.121 0.000 0.965 137 Y CA -0.777 57.396 58.100 0.122 0.000 1.108 137 Y CB 1.183 39.724 38.460 0.135 0.000 1.180 137 Y HN -0.237 nan 8.280 nan 0.000 0.458 138 N N 2.556 121.417 118.700 0.268 0.000 2.407 138 N HA 0.417 5.157 4.740 0.000 0.000 0.277 138 N C -1.659 174.012 175.510 0.268 0.000 0.995 138 N CA -0.495 52.744 53.050 0.315 0.000 0.903 138 N CB 3.011 41.665 38.487 0.279 0.000 1.218 138 N HN 0.433 nan 8.380 nan 0.000 0.487 139 V N 2.848 122.936 119.914 0.289 0.000 2.407 139 V HA 0.397 4.517 4.120 0.000 0.000 0.291 139 V C -0.831 175.441 176.094 0.296 0.000 1.018 139 V CA -0.580 61.855 62.300 0.226 0.000 0.842 139 V CB 1.460 33.376 31.823 0.155 0.000 0.996 139 V HN 0.350 nan 8.190 nan 0.000 0.426 140 V N 8.333 128.390 119.914 0.238 0.000 2.394 140 V HA 0.569 4.689 4.120 0.000 0.000 0.282 140 V C -0.563 175.635 176.094 0.175 0.000 1.031 140 V CA -0.566 61.864 62.300 0.216 0.000 0.881 140 V CB 1.573 33.425 31.823 0.049 0.000 0.982 140 V HN 0.833 nan 8.190 nan 0.000 0.451 141 L N 8.043 129.417 121.223 0.251 0.000 2.265 141 L HA 0.547 4.887 4.340 0.000 0.000 0.288 141 L C 0.135 177.212 176.870 0.345 0.000 1.058 141 L CA 0.481 55.491 54.840 0.283 0.000 0.809 141 L CB 1.245 43.502 42.059 0.330 0.000 1.179 141 L HN 0.601 nan 8.230 nan 0.000 0.429 142 M N 4.114 123.879 119.600 0.275 0.000 2.125 142 M HA 0.320 4.800 4.480 0.000 0.000 0.321 142 M C -0.115 176.362 176.300 0.294 0.000 0.983 142 M CA -0.538 54.927 55.300 0.276 0.000 0.934 142 M CB 1.503 34.186 32.600 0.139 0.000 1.542 142 M HN 0.398 nan 8.290 nan 0.000 0.424 143 K N 4.252 124.874 120.400 0.370 0.000 2.338 143 K HA 0.130 4.450 4.320 0.000 0.000 0.290 143 K C -0.743 175.977 176.600 0.201 0.000 1.069 143 K CA -0.248 56.208 56.287 0.281 0.000 0.941 143 K CB 0.480 33.206 32.500 0.377 0.000 1.023 143 K HN 0.713 nan 8.250 nan 0.000 0.477 144 Y N 5.148 125.444 120.300 -0.007 0.000 2.815 144 Y HA -0.100 4.450 4.550 0.000 0.000 0.346 144 Y C -0.889 174.984 175.900 -0.044 0.000 1.267 144 Y CA -0.414 57.672 58.100 -0.023 0.000 1.604 144 Y CB 0.426 38.859 38.460 -0.046 0.000 1.218 144 Y HN 0.571 nan 8.280 nan 0.000 0.527 145 D N 6.161 126.879 120.400 0.529 0.000 2.440 145 D HA 0.266 4.906 4.640 0.000 0.000 0.239 145 D C 0.520 177.022 176.300 0.336 0.000 1.084 145 D CA -0.114 54.097 54.000 0.351 0.000 0.843 145 D CB 1.882 42.786 40.800 0.173 0.000 1.097 145 D HN 0.751 nan 8.370 nan 0.000 0.531 146 A N 1.736 124.903 122.820 0.579 0.000 2.066 146 A HA -0.091 4.229 4.320 0.000 0.000 0.218 146 A C 1.849 179.490 177.584 0.096 0.000 1.157 146 A CA 1.156 53.389 52.037 0.326 0.000 0.670 146 A CB -0.081 19.231 19.000 0.521 0.000 0.804 146 A HN 0.463 nan 8.150 nan 0.000 0.453 147 T N 0.012 114.626 114.554 0.101 0.000 3.014 147 T HA 0.127 4.477 4.350 0.000 0.000 0.263 147 T C 1.249 175.970 174.700 0.034 0.000 1.078 147 T CA 0.655 62.787 62.100 0.054 0.000 1.135 147 T CB -0.174 68.727 68.868 0.054 0.000 0.895 147 T HN 0.367 nan 8.240 nan 0.000 0.480 148 L N 1.514 122.762 121.223 0.040 0.000 2.629 148 L HA 0.200 4.540 4.340 0.000 0.000 0.230 148 L C 2.507 179.377 176.870 0.000 0.000 1.151 148 L CA -0.015 54.844 54.840 0.031 0.000 0.924 148 L CB -0.413 41.681 42.059 0.058 0.000 1.137 148 L HN 0.191 nan 8.230 nan 0.000 0.457 149 Q N 1.291 121.068 119.800 -0.039 0.000 2.082 149 Q HA -0.279 4.061 4.340 0.000 0.000 0.211 149 Q C 2.156 178.130 176.000 -0.043 0.000 1.002 149 Q CA 2.119 57.874 55.803 -0.080 0.000 0.868 149 Q CB -0.161 28.507 28.738 -0.118 0.000 0.931 149 Q HN 0.503 nan 8.270 nan 0.000 0.414 150 L N 1.396 122.605 121.223 -0.024 0.000 2.201 150 L HA -0.132 4.208 4.340 0.000 0.000 0.212 150 L C 1.569 178.436 176.870 -0.004 0.000 1.105 150 L CA 1.722 56.554 54.840 -0.012 0.000 0.775 150 L CB -0.385 41.670 42.059 -0.006 0.000 0.913 150 L HN 0.139 nan 8.230 nan 0.000 0.440 151 D N -0.743 119.658 120.400 0.002 0.000 2.144 151 D HA -0.199 4.441 4.640 0.000 0.000 0.200 151 D C 2.215 178.522 176.300 0.012 0.000 0.978 151 D CA 1.603 55.609 54.000 0.010 0.000 0.833 151 D CB -0.135 40.680 40.800 0.025 0.000 0.961 151 D HN 0.402 nan 8.370 nan 0.000 0.470 152 M N 0.433 120.041 119.600 0.013 0.000 2.132 152 M HA -0.106 4.374 4.480 0.000 0.000 0.263 152 M C 2.296 178.604 176.300 0.012 0.000 1.065 152 M CA 0.999 56.310 55.300 0.018 0.000 1.122 152 M CB -0.168 32.435 32.600 0.005 0.000 1.365 152 M HN -0.111 nan 8.290 nan 0.000 0.411 153 S N 0.261 115.961 115.700 0.001 0.000 2.356 153 S HA -0.108 4.362 4.470 0.000 0.000 0.223 153 S C 1.779 176.388 174.600 0.015 0.000 1.032 153 S CA 1.074 59.277 58.200 0.005 0.000 1.005 153 S CB -0.317 62.882 63.200 -0.002 0.000 0.867 153 S HN 0.413 nan 8.310 nan 0.000 0.449 154 E N 1.051 121.252 120.200 0.001 0.000 2.106 154 E HA -0.049 4.301 4.350 0.000 0.000 0.192 154 E C 2.097 178.678 176.600 -0.032 0.000 0.984 154 E CA 0.553 56.943 56.400 -0.016 0.000 0.806 154 E CB -0.483 29.199 29.700 -0.031 0.000 0.750 154 E HN 0.344 nan 8.360 nan 0.000 0.458 155 L N 0.786 121.996 121.223 -0.022 0.000 2.109 155 L HA -0.021 4.319 4.340 0.000 0.000 0.207 155 L C 2.181 179.053 176.870 0.005 0.000 1.086 155 L CA 1.669 56.488 54.840 -0.034 0.000 0.760 155 L CB -0.561 41.507 42.059 0.015 0.000 0.910 155 L HN 0.033 nan 8.230 nan 0.000 0.437 156 A N -0.774 122.069 122.820 0.038 0.000 1.877 156 A HA -0.271 4.049 4.320 0.000 0.000 0.216 156 A C 2.110 179.742 177.584 0.080 0.000 1.186 156 A CA 1.790 53.862 52.037 0.058 0.000 0.620 156 A CB -1.044 17.986 19.000 0.049 0.000 0.822 156 A HN 0.508 nan 8.150 nan 0.000 0.443 157 D N -0.304 120.152 120.400 0.094 0.000 2.190 157 D HA -0.143 4.497 4.640 0.000 0.000 0.200 157 D C 1.732 178.242 176.300 0.349 0.000 0.992 157 D CA 1.246 55.359 54.000 0.187 0.000 0.854 157 D CB -0.168 40.739 40.800 0.178 0.000 0.936 157 D HN 0.468 nan 8.370 nan 0.000 0.462 158 L N -0.510 120.814 121.223 0.167 0.000 2.102 158 L HA 0.022 4.362 4.340 0.000 0.000 0.202 158 L C 2.539 179.509 176.870 0.167 0.000 1.076 158 L CA 0.446 55.359 54.840 0.122 0.000 0.761 158 L CB -0.155 41.791 42.059 -0.187 0.000 0.921 158 L HN 0.056 nan 8.230 nan 0.000 0.444 159 I N -0.306 120.295 120.570 0.052 0.000 2.193 159 I HA -0.272 3.898 4.170 0.000 0.000 0.240 159 I C 2.289 178.443 176.117 0.062 0.000 1.084 159 I CA 1.227 62.542 61.300 0.025 0.000 1.365 159 I CB -0.177 37.824 38.000 0.003 0.000 1.064 159 I HN 0.185 nan 8.210 nan 0.000 0.410 160 L N 0.296 121.563 121.223 0.073 0.000 2.353 160 L HA -0.145 4.195 4.340 0.000 0.000 0.220 160 L C 0.457 177.341 176.870 0.023 0.000 1.133 160 L CA 1.033 55.903 54.840 0.050 0.000 0.798 160 L CB -0.707 41.382 42.059 0.049 0.000 0.922 160 L HN 0.355 nan 8.230 nan 0.000 0.445 161 N N -1.065 117.663 118.700 0.047 0.000 2.457 161 N HA 0.277 5.017 4.740 0.000 0.000 0.290 161 N C -0.707 174.742 175.510 -0.101 0.000 1.232 161 N CA -0.688 52.303 53.050 -0.100 0.000 0.852 161 N CB 1.418 39.752 38.487 -0.255 0.000 1.313 161 N HN -0.101 nan 8.380 nan 0.000 0.522 162 E N 0.435 120.475 120.200 -0.267 0.000 2.109 162 E HA 0.292 4.642 4.350 0.000 0.000 0.278 162 E C -1.705 174.707 176.600 -0.313 0.000 0.954 162 E CA -0.414 55.879 56.400 -0.179 0.000 0.779 162 E CB 0.631 30.236 29.700 -0.160 0.000 1.093 162 E HN 0.329 nan 8.360 nan 0.000 0.401 163 W N 3.935 125.198 121.300 -0.061 0.000 2.639 163 W HA 0.559 5.219 4.660 0.000 0.000 0.347 163 W C -1.079 175.409 176.519 -0.052 0.000 1.067 163 W CA -0.949 56.361 57.345 -0.057 0.000 1.218 163 W CB 1.309 30.736 29.460 -0.054 0.000 1.393 163 W HN 0.362 nan 8.180 nan 0.000 0.557 164 L N 3.278 124.640 121.223 0.232 0.000 2.376 164 L HA 0.699 5.039 4.340 0.000 0.000 0.275 164 L C -1.102 175.861 176.870 0.155 0.000 0.987 164 L CA -0.360 54.555 54.840 0.125 0.000 0.828 164 L CB 0.747 42.820 42.059 0.023 0.000 1.249 164 L HN 0.532 nan 8.230 nan 0.000 0.409 165 c N 2.925 121.586 118.600 0.101 0.000 2.889 165 c HA 0.738 5.308 4.570 0.000 0.000 0.307 165 c C -0.524 173.579 174.090 0.021 0.000 1.251 165 c CA -1.003 55.360 56.329 0.057 0.000 1.593 165 c CB 2.100 44.620 42.510 0.017 0.000 2.104 165 c HN 0.821 nan 8.230 nan 0.000 0.476 166 N N 1.186 119.882 118.700 -0.007 0.000 2.405 166 N HA 0.631 5.371 4.740 0.000 0.000 0.285 166 N C -3.091 172.379 175.510 -0.066 0.000 1.262 166 N CA -0.870 52.161 53.050 -0.031 0.000 0.773 166 N CB 2.076 40.544 38.487 -0.033 0.000 1.490 166 N HN 0.453 nan 8.380 nan 0.000 0.486 167 P HA 0.408 nan 4.420 nan 0.000 0.286 167 P C -0.984 176.242 177.300 -0.122 0.000 1.261 167 P CA -0.281 62.765 63.100 -0.089 0.000 0.821 167 P CB 1.284 32.948 31.700 -0.060 0.000 1.013 168 M N 1.583 121.089 119.600 -0.157 0.000 2.383 168 M HA 0.279 4.759 4.480 0.000 0.000 0.325 168 M C -0.043 176.243 176.300 -0.024 0.000 1.092 168 M CA -0.393 54.793 55.300 -0.189 0.000 0.961 168 M CB 1.910 34.201 32.600 -0.514 0.000 1.672 168 M HN 0.219 nan 8.290 nan 0.000 0.438 169 D N 3.584 124.040 120.400 0.093 0.000 2.485 169 D HA 0.301 4.941 4.640 0.000 0.000 0.229 169 D C 0.808 177.233 176.300 0.208 0.000 1.101 169 D CA -0.132 53.950 54.000 0.137 0.000 0.906 169 D CB 0.609 41.508 40.800 0.164 0.000 1.019 169 D HN 0.622 nan 8.370 nan 0.000 0.516 170 I N 1.416 122.089 120.570 0.171 0.000 2.315 170 I HA -0.297 3.873 4.170 0.000 0.000 0.251 170 I C 2.063 178.206 176.117 0.044 0.000 1.125 170 I CA 0.933 62.306 61.300 0.121 0.000 1.392 170 I CB -0.079 37.963 38.000 0.071 0.000 1.065 170 I HN 0.307 nan 8.210 nan 0.000 0.424 171 T N 1.223 115.804 114.554 0.044 0.000 2.614 171 T HA -0.081 4.269 4.350 0.000 0.000 0.263 171 T C 1.703 176.386 174.700 -0.028 0.000 1.055 171 T CA 1.103 63.206 62.100 0.006 0.000 1.162 171 T CB -0.103 68.771 68.868 0.010 0.000 0.863 171 T HN 0.109 nan 8.240 nan 0.000 0.414 172 L N -0.914 120.296 121.223 -0.021 0.000 2.509 172 L HA 0.319 4.659 4.340 0.000 0.000 0.222 172 L C -0.424 176.126 176.870 -0.533 0.000 1.123 172 L CA 0.814 55.498 54.840 -0.260 0.000 0.856 172 L CB -0.995 40.933 42.059 -0.219 0.000 0.985 172 L HN 0.344 nan 8.230 nan 0.000 0.456 173 Y N -0.889 119.437 120.300 0.043 0.000 2.399 173 Y HA 0.329 4.879 4.550 0.000 0.000 0.327 173 Y C -0.302 175.569 175.900 -0.048 0.000 1.111 173 Y CA -1.712 56.395 58.100 0.012 0.000 1.047 173 Y CB 1.067 39.528 38.460 0.002 0.000 1.259 173 Y HN 0.051 nan 8.280 nan 0.000 0.434 174 Y N 2.408 122.706 120.300 -0.003 0.000 2.327 174 Y HA 0.680 5.230 4.550 0.000 0.000 0.336 174 Y C -0.843 174.979 175.900 -0.129 0.000 1.035 174 Y CA -1.565 56.415 58.100 -0.201 0.000 1.165 174 Y CB 0.166 38.564 38.460 -0.104 0.000 1.181 174 Y HN 0.504 nan 8.280 nan 0.000 0.494 175 Y N 1.255 121.590 120.300 0.058 0.000 2.593 175 Y HA 0.721 5.271 4.550 0.000 0.000 0.330 175 Y C -0.381 175.633 175.900 0.190 0.000 1.223 175 Y CA -1.577 56.540 58.100 0.028 0.000 1.350 175 Y CB 0.654 39.108 38.460 -0.009 0.000 1.499 175 Y HN 0.661 nan 8.280 nan 0.000 0.554 176 Q N -0.696 119.359 119.800 0.425 0.000 2.353 176 Q HA 0.449 4.789 4.340 0.000 0.000 0.275 176 Q C -1.976 174.145 176.000 0.201 0.000 1.029 176 Q CA -1.042 54.890 55.803 0.215 0.000 0.848 176 Q CB 2.161 30.928 28.738 0.050 0.000 1.390 176 Q HN 0.732 nan 8.270 nan 0.000 0.401 177 Q N 0.885 120.677 119.800 -0.013 0.000 2.230 177 Q HA 0.365 4.705 4.340 0.000 0.000 0.248 177 Q C -0.090 175.882 176.000 -0.046 0.000 0.915 177 Q CA -0.090 55.669 55.803 -0.073 0.000 0.900 177 Q CB 1.726 30.281 28.738 -0.305 0.000 1.229 177 Q HN 0.832 nan 8.270 nan 0.000 0.439 178 T N -0.315 114.226 114.554 -0.022 0.000 3.004 178 T HA 0.008 4.358 4.350 0.000 0.000 0.243 178 T C 0.065 174.747 174.700 -0.029 0.000 1.020 178 T CA 0.652 62.741 62.100 -0.017 0.000 1.145 178 T CB 0.188 69.055 68.868 -0.002 0.000 0.876 178 T HN 0.697 nan 8.240 nan 0.000 0.449 179 D N 0.534 120.914 120.400 -0.034 0.000 2.714 179 D HA 0.142 4.782 4.640 0.000 0.000 0.278 179 D C 0.447 176.720 176.300 -0.045 0.000 1.102 179 D CA -0.575 53.404 54.000 -0.037 0.000 1.108 179 D CB 1.137 41.918 40.800 -0.032 0.000 1.444 179 D HN 0.265 nan 8.370 nan 0.000 0.568 180 E N -0.601 119.573 120.200 -0.043 0.000 2.510 180 E HA -0.046 4.304 4.350 0.000 0.000 0.202 180 E C 0.616 177.189 176.600 -0.046 0.000 1.072 180 E CA 0.667 57.040 56.400 -0.044 0.000 0.883 180 E CB -0.160 29.515 29.700 -0.041 0.000 0.818 180 E HN 0.433 nan 8.360 nan 0.000 0.548 181 A N 0.702 123.493 122.820 -0.048 0.000 2.469 181 A HA 0.155 4.475 4.320 0.000 0.000 0.245 181 A C 0.311 177.891 177.584 -0.007 0.000 1.221 181 A CA -0.461 51.543 52.037 -0.055 0.000 0.946 181 A CB 0.265 19.210 19.000 -0.091 0.000 1.049 181 A HN 0.131 nan 8.150 nan 0.000 0.529 182 N N 1.566 120.264 118.700 -0.005 0.000 2.457 182 N HA 0.317 5.057 4.740 0.000 0.000 0.250 182 N C -0.984 174.514 175.510 -0.019 0.000 0.982 182 N CA 0.089 53.152 53.050 0.022 0.000 0.941 182 N CB 0.495 38.982 38.487 -0.001 0.000 1.120 182 N HN 0.059 nan 8.380 nan 0.000 0.505 183 K N 1.946 122.394 120.400 0.082 0.000 2.395 183 K HA 0.419 4.739 4.320 0.000 0.000 0.247 183 K C -0.832 175.830 176.600 0.104 0.000 0.973 183 K CA -0.512 55.777 56.287 0.003 0.000 0.828 183 K CB 1.587 34.172 32.500 0.142 0.000 1.272 183 K HN 0.417 nan 8.250 nan 0.000 0.439 184 W N 2.823 124.116 121.300 -0.011 0.000 2.288 184 W HA 0.428 5.088 4.660 0.000 0.000 0.325 184 W C -0.014 176.437 176.519 -0.114 0.000 1.019 184 W CA -0.958 56.348 57.345 -0.065 0.000 1.403 184 W CB -0.313 29.136 29.460 -0.019 0.000 1.226 184 W HN 0.282 nan 8.180 nan 0.000 0.391 185 I N 4.356 124.930 120.570 0.007 0.000 2.297 185 I HA 0.146 4.316 4.170 0.000 0.000 0.291 185 I C 0.429 176.482 176.117 -0.106 0.000 1.033 185 I CA -0.093 61.119 61.300 -0.147 0.000 1.253 185 I CB 0.433 38.191 38.000 -0.403 0.000 1.396 185 I HN 0.130 nan 8.210 nan 0.000 0.476 186 S N 7.840 123.502 115.700 -0.063 0.000 2.532 186 S HA 0.907 5.377 4.470 0.000 0.000 0.301 186 S C -0.457 174.101 174.600 -0.069 0.000 1.083 186 S CA -0.869 57.298 58.200 -0.055 0.000 1.025 186 S CB 2.401 65.597 63.200 -0.007 0.000 1.056 186 S HN 0.712 nan 8.310 nan 0.000 0.494 187 M N 0.678 120.236 119.600 -0.070 0.000 2.490 187 M HA 0.785 5.265 4.480 0.000 0.000 0.286 187 M C -0.700 175.569 176.300 -0.052 0.000 1.185 187 M CA -0.317 54.942 55.300 -0.068 0.000 0.912 187 M CB 1.492 34.030 32.600 -0.103 0.000 1.744 187 M HN 1.133 nan 8.290 nan 0.000 0.494 188 G N 1.138 109.914 108.800 -0.039 0.000 2.367 188 G HA2 0.260 4.220 3.960 0.000 0.000 0.272 188 G HA3 0.260 4.220 3.960 0.000 0.000 0.272 188 G C -0.381 174.511 174.900 -0.013 0.000 1.271 188 G CA 0.027 45.111 45.100 -0.027 0.000 0.893 188 G HN 0.749 nan 8.290 nan 0.000 0.485 189 S N -0.636 115.060 115.700 -0.006 0.000 2.365 189 S HA 0.103 4.573 4.470 0.000 0.000 0.221 189 S C 1.301 175.904 174.600 0.004 0.000 1.037 189 S CA 2.005 60.206 58.200 0.002 0.000 1.060 189 S CB -0.320 62.881 63.200 0.003 0.000 0.974 189 S HN 1.420 nan 8.310 nan 0.000 0.427 190 S N -0.531 115.170 115.700 0.001 0.000 2.721 190 S HA 0.377 4.847 4.470 0.000 0.000 0.264 190 S C -1.045 173.557 174.600 0.002 0.000 1.161 190 S CA -0.667 57.535 58.200 0.004 0.000 1.113 190 S CB 0.853 64.056 63.200 0.005 0.000 1.079 190 S HN 0.422 nan 8.310 nan 0.000 0.479 191 c N 5.071 123.673 118.600 0.004 0.000 2.256 191 c HA 0.684 5.254 4.570 0.000 0.000 0.333 191 c C 0.280 174.380 174.090 0.016 0.000 1.183 191 c CA 0.017 56.349 56.329 0.007 0.000 1.692 191 c CB -0.978 41.533 42.510 0.003 0.000 2.274 191 c HN 0.866 nan 8.230 nan 0.000 0.509 192 T N 7.014 121.579 114.554 0.017 0.000 2.864 192 T HA 0.453 4.803 4.350 0.000 0.000 0.310 192 T C -0.367 174.354 174.700 0.035 0.000 1.040 192 T CA -0.059 62.056 62.100 0.024 0.000 0.977 192 T CB 0.328 69.203 68.868 0.013 0.000 0.976 192 T HN 0.497 nan 8.240 nan 0.000 0.459 193 I N 3.451 124.058 120.570 0.061 0.000 2.339 193 I HA 0.403 4.573 4.170 0.000 0.000 0.290 193 I C 0.198 176.386 176.117 0.118 0.000 0.994 193 I CA -0.791 60.565 61.300 0.094 0.000 1.191 193 I CB 1.269 39.349 38.000 0.133 0.000 1.343 193 I HN 0.276 nan 8.210 nan 0.000 0.458 194 K N 5.394 125.874 120.400 0.134 0.000 2.221 194 K HA 0.763 5.083 4.320 0.000 0.000 0.258 194 K C -1.081 175.713 176.600 0.323 0.000 0.944 194 K CA -0.765 55.642 56.287 0.199 0.000 0.823 194 K CB 3.026 35.627 32.500 0.168 0.000 1.113 194 K HN 0.268 nan 8.250 nan 0.000 0.431 195 V N 1.322 121.396 119.914 0.267 0.000 2.914 195 V HA 0.392 4.512 4.120 0.000 0.000 0.314 195 V C -1.107 174.874 176.094 -0.190 0.000 1.084 195 V CA -0.811 61.581 62.300 0.153 0.000 0.963 195 V CB 1.993 33.895 31.823 0.131 0.000 1.025 195 V HN 0.984 nan 8.190 nan 0.000 0.432 196 c N 6.544 124.896 118.600 -0.412 0.000 2.660 196 c HA 0.551 5.121 4.570 0.000 0.000 0.336 196 c C -2.760 171.086 174.090 -0.405 0.000 1.058 196 c CA -1.866 54.051 56.329 -0.687 0.000 1.368 196 c CB 1.123 42.751 42.510 -1.469 0.000 1.884 196 c HN 0.735 nan 8.230 nan 0.000 0.454 197 P HA 0.187 nan 4.420 nan 0.000 0.267 197 P C -0.961 176.298 177.300 -0.069 0.000 1.205 197 P CA 0.533 63.513 63.100 -0.200 0.000 0.765 197 P CB 0.719 32.278 31.700 -0.236 0.000 0.828 198 L N 3.528 124.788 121.223 0.062 0.000 2.317 198 L HA 0.390 4.730 4.340 0.000 0.000 0.281 198 L C 1.341 178.223 176.870 0.019 0.000 1.024 198 L CA -0.947 53.867 54.840 -0.043 0.000 0.810 198 L CB 1.118 43.075 42.059 -0.169 0.000 1.240 198 L HN 0.437 nan 8.230 nan 0.000 0.427 199 N N -0.108 118.581 118.700 -0.018 0.000 2.364 199 N HA 0.040 4.780 4.740 0.000 0.000 0.264 199 N C 0.573 176.097 175.510 0.023 0.000 1.263 199 N CA -0.164 52.891 53.050 0.008 0.000 0.959 199 N CB 0.659 39.140 38.487 -0.010 0.000 1.204 199 N HN 0.645 nan 8.380 nan 0.000 0.550 200 T N -2.585 111.989 114.554 0.034 0.000 3.541 200 T HA -0.005 4.345 4.350 0.000 0.000 0.255 200 T C 0.543 175.267 174.700 0.039 0.000 1.158 200 T CA 0.536 62.665 62.100 0.049 0.000 1.000 200 T CB -0.274 68.618 68.868 0.041 0.000 1.008 200 T HN 0.462 nan 8.240 nan 0.000 0.568 201 Q N -0.174 119.634 119.800 0.014 0.000 2.157 201 Q HA 0.168 4.508 4.340 0.000 0.000 0.235 201 Q C 0.452 176.436 176.000 -0.027 0.000 0.803 201 Q CA 0.280 56.084 55.803 0.002 0.000 0.967 201 Q CB 0.755 29.486 28.738 -0.011 0.000 1.150 201 Q HN 0.676 nan 8.270 nan 0.000 0.482 202 T N 0.487 114.997 114.554 -0.074 0.000 4.897 202 T HA -0.135 4.215 4.350 0.000 0.000 0.293 202 T C -0.366 174.209 174.700 -0.208 0.000 1.495 202 T CA 0.235 62.199 62.100 -0.227 0.000 2.723 202 T CB -1.302 67.475 68.868 -0.152 0.000 1.638 202 T HN 0.011 nan 8.240 nan 0.000 1.013 203 L N 1.123 122.262 121.223 -0.140 0.000 2.331 203 L HA 0.778 5.118 4.340 0.000 0.000 0.275 203 L C 1.241 178.034 176.870 -0.130 0.000 1.022 203 L CA -0.070 54.701 54.840 -0.115 0.000 0.812 203 L CB 0.864 42.881 42.059 -0.070 0.000 1.257 203 L HN 0.305 nan 8.230 nan 0.000 0.435 204 G N 1.706 110.427 108.800 -0.132 0.000 2.636 204 G HA2 0.366 4.326 3.960 0.000 0.000 0.246 204 G HA3 0.366 4.326 3.960 0.000 0.000 0.246 204 G C -0.566 174.264 174.900 -0.116 0.000 1.216 204 G CA -0.155 44.852 45.100 -0.156 0.000 0.854 204 G HN 0.636 nan 8.290 nan 0.000 0.572 205 I N 0.798 121.291 120.570 -0.128 0.000 2.563 205 I HA 0.478 4.648 4.170 0.000 0.000 0.276 205 I C 0.822 176.877 176.117 -0.104 0.000 1.074 205 I CA 0.446 61.691 61.300 -0.091 0.000 1.124 205 I CB 0.456 38.416 38.000 -0.066 0.000 1.225 205 I HN 0.993 nan 8.210 nan 0.000 0.482 206 G N 4.786 113.535 108.800 -0.086 0.000 2.141 206 G HA2 -0.230 3.730 3.960 0.000 0.000 0.231 206 G HA3 -0.230 3.730 3.960 0.000 0.000 0.231 206 G C -0.094 174.748 174.900 -0.097 0.000 0.984 206 G CA -0.039 45.014 45.100 -0.078 0.000 0.660 206 G HN 1.012 nan 8.290 nan 0.000 0.525 207 c N -1.786 116.742 118.600 -0.122 0.000 3.312 207 c HA 0.779 5.349 4.570 0.000 0.000 0.332 207 c C -0.471 173.554 174.090 -0.109 0.000 1.340 207 c CA -1.692 54.554 56.329 -0.138 0.000 1.265 207 c CB 1.192 43.512 42.510 -0.317 0.000 1.563 207 c HN 0.527 nan 8.230 nan 0.000 0.471 208 L N 2.276 123.478 121.223 -0.034 0.000 2.276 208 L HA 0.424 4.764 4.340 0.000 0.000 0.286 208 L C 1.672 178.585 176.870 0.072 0.000 1.024 208 L CA 0.032 54.874 54.840 0.004 0.000 0.826 208 L CB 1.825 43.904 42.059 0.032 0.000 1.211 208 L HN 1.019 nan 8.230 nan 0.000 0.422 209 T N -2.747 111.809 114.554 0.002 0.000 3.093 209 T HA -0.156 4.194 4.350 0.000 0.000 0.270 209 T C 1.297 176.086 174.700 0.148 0.000 1.170 209 T CA 1.587 63.727 62.100 0.068 0.000 1.072 209 T CB -0.406 68.433 68.868 -0.049 0.000 0.863 209 T HN 0.645 nan 8.240 nan 0.000 0.562 210 T N 0.526 115.146 114.554 0.111 0.000 3.033 210 T HA 0.111 4.461 4.350 0.000 0.000 0.248 210 T C 0.360 175.092 174.700 0.053 0.000 1.040 210 T CA 0.247 62.384 62.100 0.062 0.000 1.133 210 T CB 0.062 68.946 68.868 0.026 0.000 0.895 210 T HN 0.369 nan 8.240 nan 0.000 0.465 211 D N 1.901 122.359 120.400 0.096 0.000 2.453 211 D HA 0.216 4.856 4.640 0.000 0.000 0.238 211 D C 1.052 177.395 176.300 0.071 0.000 1.088 211 D CA -0.253 53.773 54.000 0.042 0.000 0.854 211 D CB 1.461 42.283 40.800 0.036 0.000 1.076 211 D HN 0.150 nan 8.370 nan 0.000 0.533 212 T N 0.639 115.066 114.554 -0.212 0.000 3.139 212 T HA -0.018 4.332 4.350 0.000 0.000 0.267 212 T C 1.492 176.123 174.700 -0.116 0.000 1.164 212 T CA 0.632 62.386 62.100 -0.577 0.000 1.075 212 T CB -0.007 68.398 68.868 -0.771 0.000 0.904 212 T HN 0.289 nan 8.240 nan 0.000 0.540 213 A N 1.726 124.548 122.820 0.002 0.000 2.208 213 A HA 0.159 4.479 4.320 0.000 0.000 0.209 213 A C 2.382 180.025 177.584 0.099 0.000 1.161 213 A CA 0.987 53.044 52.037 0.033 0.000 0.782 213 A CB -0.633 18.374 19.000 0.013 0.000 0.816 213 A HN 0.676 nan 8.150 nan 0.000 0.477 214 T N -4.059 110.612 114.554 0.195 0.000 3.054 214 T HA 0.363 4.713 4.350 0.000 0.000 0.255 214 T C 0.308 175.131 174.700 0.204 0.000 1.035 214 T CA -0.460 61.739 62.100 0.163 0.000 0.941 214 T CB -0.416 68.520 68.868 0.114 0.000 1.026 214 T HN 0.010 nan 8.240 nan 0.000 0.533 215 F N 2.951 122.886 119.950 -0.025 0.000 2.472 215 F HA 0.432 4.959 4.527 0.000 0.000 0.312 215 F C 0.857 176.644 175.800 -0.022 0.000 1.256 215 F CA -0.983 57.001 58.000 -0.027 0.000 1.275 215 F CB 0.385 39.372 39.000 -0.022 0.000 1.228 215 F HN 0.063 nan 8.300 nan 0.000 0.567 216 E N 0.721 120.987 120.200 0.110 0.000 2.129 216 E HA 0.155 4.505 4.350 0.000 0.000 0.268 216 E C -0.885 175.772 176.600 0.094 0.000 0.900 216 E CA -0.563 55.871 56.400 0.056 0.000 0.755 216 E CB 1.237 30.927 29.700 -0.018 0.000 1.117 216 E HN 0.498 nan 8.360 nan 0.000 0.410 217 E N 1.926 122.176 120.200 0.083 0.000 2.290 217 E HA 0.140 4.490 4.350 0.000 0.000 0.277 217 E C 0.531 177.171 176.600 0.066 0.000 1.035 217 E CA -0.190 56.257 56.400 0.079 0.000 0.873 217 E CB 0.665 30.400 29.700 0.059 0.000 1.029 217 E HN 0.357 nan 8.360 nan 0.000 0.419 218 V N 1.346 121.308 119.914 0.080 0.000 3.253 218 V HA 0.686 4.806 4.120 0.000 0.000 0.320 218 V C -0.110 176.025 176.094 0.069 0.000 1.442 218 V CA 0.209 62.554 62.300 0.074 0.000 1.097 218 V CB 0.251 32.132 31.823 0.097 0.000 1.008 218 V HN 0.526 nan 8.190 nan 0.000 0.463 219 A N -0.296 122.561 122.820 0.063 0.000 2.521 219 A HA 0.638 4.958 4.320 0.000 0.000 0.298 219 A C -0.375 177.233 177.584 0.041 0.000 1.044 219 A CA -0.014 52.053 52.037 0.051 0.000 0.911 219 A CB 0.796 19.832 19.000 0.060 0.000 1.376 219 A HN 0.228 nan 8.150 nan 0.000 0.392 220 T N 2.293 116.865 114.554 0.031 0.000 3.053 220 T HA 0.589 4.939 4.350 0.000 0.000 0.363 220 T C 0.540 175.252 174.700 0.020 0.000 1.239 220 T CA 0.738 62.853 62.100 0.025 0.000 1.071 220 T CB 0.637 69.518 68.868 0.022 0.000 1.089 220 T HN 2.358 nan 8.240 nan 0.000 0.527 221 A N 2.591 125.421 122.820 0.018 0.000 2.648 221 A HA -0.119 4.201 4.320 0.000 0.000 0.297 221 A C 0.381 177.974 177.584 0.015 0.000 1.467 221 A CA 0.340 52.386 52.037 0.015 0.000 0.731 221 A CB -1.356 17.652 19.000 0.014 0.000 1.085 221 A HN 0.603 nan 8.150 nan 0.000 0.437 222 E N -0.302 119.907 120.200 0.014 0.000 2.254 222 E HA 0.426 4.776 4.350 0.000 0.000 0.261 222 E C 0.846 177.448 176.600 0.004 0.000 1.051 222 E CA -0.675 55.731 56.400 0.011 0.000 0.902 222 E CB 0.705 30.411 29.700 0.010 0.000 1.168 222 E HN 0.470 nan 8.360 nan 0.000 0.423 223 K N -0.197 120.204 120.400 0.002 0.000 2.352 223 K HA 0.165 4.485 4.320 0.000 0.000 0.194 223 K C -0.075 176.507 176.600 -0.030 0.000 1.038 223 K CA 0.078 56.361 56.287 -0.006 0.000 1.023 223 K CB 0.453 32.958 32.500 0.009 0.000 0.840 223 K HN 0.146 nan 8.250 nan 0.000 0.519 224 L N 0.215 121.417 121.223 -0.034 0.000 2.588 224 L HA 0.349 4.689 4.340 0.000 0.000 0.263 224 L C -1.999 174.842 176.870 -0.048 0.000 0.935 224 L CA -0.589 54.213 54.840 -0.063 0.000 0.891 224 L CB 2.268 44.276 42.059 -0.085 0.000 1.318 224 L HN -0.327 nan 8.230 nan 0.000 0.409 225 V N 6.308 126.190 119.914 -0.054 0.000 2.668 225 V HA 0.498 4.618 4.120 0.000 0.000 0.304 225 V C -0.493 175.578 176.094 -0.038 0.000 1.071 225 V CA -0.331 61.953 62.300 -0.027 0.000 0.894 225 V CB 2.092 33.922 31.823 0.011 0.000 1.008 225 V HN 0.614 nan 8.190 nan 0.000 0.425 226 I N 4.295 124.843 120.570 -0.036 0.000 2.347 226 I HA 0.320 4.490 4.170 0.000 0.000 0.283 226 I C 0.307 176.433 176.117 0.016 0.000 1.058 226 I CA -0.089 61.185 61.300 -0.042 0.000 1.202 226 I CB 1.501 39.460 38.000 -0.068 0.000 1.386 226 I HN 0.574 nan 8.210 nan 0.000 0.475 227 T N 3.472 118.068 114.554 0.070 0.000 2.889 227 T HA 0.204 4.554 4.350 0.000 0.000 0.291 227 T C -0.320 174.348 174.700 -0.053 0.000 0.995 227 T CA -0.516 61.634 62.100 0.083 0.000 1.092 227 T CB 1.591 70.614 68.868 0.258 0.000 0.954 227 T HN 0.460 nan 8.240 nan 0.000 0.506 228 D N 2.009 122.358 120.400 -0.085 0.000 2.757 228 D HA 0.463 5.103 4.640 0.000 0.000 0.249 228 D C -0.956 175.248 176.300 -0.160 0.000 1.168 228 D CA -0.450 53.447 54.000 -0.172 0.000 0.870 228 D CB 1.914 42.663 40.800 -0.086 0.000 1.411 228 D HN 0.315 nan 8.370 nan 0.000 0.525 229 V N 1.631 121.387 119.914 -0.262 0.000 3.046 229 V HA 0.374 4.494 4.120 0.000 0.000 0.316 229 V C 0.514 176.572 176.094 -0.060 0.000 1.104 229 V CA -1.112 61.138 62.300 -0.083 0.000 1.006 229 V CB 1.772 33.636 31.823 0.068 0.000 1.058 229 V HN 0.399 nan 8.190 nan 0.000 0.440 230 V N 2.338 122.281 119.914 0.049 0.000 2.506 230 V HA -0.035 4.085 4.120 0.000 0.000 0.296 230 V C 0.520 176.600 176.094 -0.022 0.000 1.004 230 V CA 0.402 62.715 62.300 0.021 0.000 1.150 230 V CB -0.640 31.220 31.823 0.061 0.000 0.911 230 V HN 0.838 nan 8.190 nan 0.000 0.476 231 D N 4.633 125.001 120.400 -0.052 0.000 2.525 231 D HA 0.194 4.834 4.640 0.000 0.000 0.235 231 D C 1.160 177.437 176.300 -0.038 0.000 1.137 231 D CA 1.620 55.581 54.000 -0.065 0.000 0.868 231 D CB 1.016 41.784 40.800 -0.053 0.000 1.180 231 D HN 1.030 nan 8.370 nan 0.000 0.465 232 G N 1.093 109.867 108.800 -0.043 0.000 2.212 232 G HA2 -0.164 3.796 3.960 0.000 0.000 0.255 232 G HA3 -0.164 3.796 3.960 0.000 0.000 0.255 232 G C -0.203 174.697 174.900 -0.000 0.000 1.062 232 G CA -0.001 45.090 45.100 -0.015 0.000 0.815 232 G HN 0.461 nan 8.290 nan 0.000 0.497 233 V N 0.288 120.180 119.914 -0.037 0.000 2.733 233 V HA 0.448 4.568 4.120 0.000 0.000 0.306 233 V C -0.126 175.921 176.094 -0.079 0.000 1.084 233 V CA -1.602 60.706 62.300 0.013 0.000 0.905 233 V CB 1.924 33.830 31.823 0.138 0.000 1.010 233 V HN 0.321 nan 8.190 nan 0.000 0.424 234 N N 2.352 121.139 118.700 0.145 0.000 2.530 234 N HA 0.440 5.180 4.740 0.000 0.000 0.277 234 N C -0.715 175.076 175.510 0.469 0.000 1.168 234 N CA -0.087 53.142 53.050 0.299 0.000 0.979 234 N CB 0.783 39.689 38.487 0.698 0.000 1.141 234 N HN 0.770 nan 8.380 nan 0.000 0.459 235 H N -0.123 119.163 119.070 0.361 0.000 2.759 235 H HA 0.203 4.759 4.556 0.000 0.000 0.354 235 H C -0.455 174.908 175.328 0.058 0.000 1.074 235 H CA -0.812 55.346 56.048 0.183 0.000 1.226 235 H CB 2.461 32.400 29.762 0.294 0.000 1.648 235 H HN 0.220 nan 8.280 nan 0.000 0.529 236 K N 3.132 123.573 120.400 0.068 0.000 2.297 236 K HA 0.186 4.506 4.320 0.000 0.000 0.286 236 K C -0.968 175.695 176.600 0.106 0.000 1.053 236 K CA -0.576 55.738 56.287 0.045 0.000 0.940 236 K CB 0.773 33.315 32.500 0.071 0.000 1.019 236 K HN 0.303 nan 8.250 nan 0.000 0.475 237 L N 3.422 124.622 121.223 -0.039 0.000 2.334 237 L HA 0.319 4.659 4.340 0.000 0.000 0.275 237 L C -0.980 175.939 176.870 0.081 0.000 1.036 237 L CA 0.032 54.882 54.840 0.017 0.000 0.807 237 L CB 1.650 43.590 42.059 -0.200 0.000 1.231 237 L HN 0.630 nan 8.230 nan 0.000 0.438 238 D N 3.148 123.610 120.400 0.104 0.000 2.378 238 D HA 0.414 5.054 4.640 0.000 0.000 0.265 238 D C -1.198 175.100 176.300 -0.004 0.000 1.229 238 D CA -0.231 53.754 54.000 -0.025 0.000 0.914 238 D CB 0.838 41.500 40.800 -0.231 0.000 1.140 238 D HN 0.247 nan 8.370 nan 0.000 0.516 239 V N 1.472 121.389 119.914 0.005 0.000 3.109 239 V HA 0.471 4.591 4.120 0.000 0.000 0.317 239 V C 1.217 177.303 176.094 -0.012 0.000 1.074 239 V CA -0.710 61.597 62.300 0.011 0.000 1.033 239 V CB 1.716 33.550 31.823 0.019 0.000 1.111 239 V HN 0.651 nan 8.190 nan 0.000 0.458 240 T N -2.449 112.099 114.554 -0.009 0.000 3.540 240 T HA 0.063 4.413 4.350 0.000 0.000 0.269 240 T C 1.270 175.962 174.700 -0.013 0.000 1.481 240 T CA 0.166 62.256 62.100 -0.016 0.000 1.224 240 T CB -0.578 68.282 68.868 -0.013 0.000 1.192 240 T HN 0.940 nan 8.240 nan 0.000 0.756 241 T N -0.525 114.021 114.554 -0.014 0.000 2.882 241 T HA -0.245 4.104 4.350 0.000 0.000 0.268 241 T C 2.137 176.829 174.700 -0.013 0.000 1.104 241 T CA 1.170 63.263 62.100 -0.013 0.000 1.118 241 T CB -0.637 68.224 68.868 -0.011 0.000 0.831 241 T HN 0.657 nan 8.240 nan 0.000 0.529 242 A N 2.011 124.823 122.820 -0.014 0.000 1.858 242 A HA -0.049 4.271 4.320 0.000 0.000 0.216 242 A C 2.703 180.281 177.584 -0.010 0.000 1.190 242 A CA 2.352 54.382 52.037 -0.012 0.000 0.617 242 A CB -1.235 17.757 19.000 -0.012 0.000 0.827 242 A HN 0.740 nan 8.150 nan 0.000 0.443 243 T N -5.196 109.353 114.554 -0.010 0.000 3.040 243 T HA 0.292 4.642 4.350 0.000 0.000 0.250 243 T C 0.317 175.011 174.700 -0.011 0.000 1.058 243 T CA 0.271 62.366 62.100 -0.008 0.000 0.988 243 T CB -0.620 68.245 68.868 -0.005 0.000 0.993 243 T HN 0.323 nan 8.240 nan 0.000 0.519 244 c N 0.895 119.487 118.600 -0.013 0.000 2.667 244 c HA 0.814 5.384 4.570 0.000 0.000 0.323 244 c C -0.079 173.998 174.090 -0.023 0.000 1.214 244 c CA -0.489 55.830 56.329 -0.017 0.000 1.721 244 c CB 1.899 44.403 42.510 -0.010 0.000 2.275 244 c HN 0.455 nan 8.230 nan 0.000 0.491 245 T N 2.274 116.808 114.554 -0.033 0.000 2.879 245 T HA 0.529 4.879 4.350 0.000 0.000 0.290 245 T C -1.037 173.630 174.700 -0.055 0.000 0.993 245 T CA -0.071 62.003 62.100 -0.043 0.000 0.975 245 T CB 0.902 69.741 68.868 -0.048 0.000 0.981 245 T HN 0.582 nan 8.240 nan 0.000 0.439 246 I N 4.908 125.438 120.570 -0.066 0.000 2.433 246 I HA 0.668 4.838 4.170 0.000 0.000 0.292 246 I C -0.646 175.381 176.117 -0.148 0.000 1.001 246 I CA -0.932 60.312 61.300 -0.092 0.000 1.119 246 I CB 0.827 38.778 38.000 -0.081 0.000 1.289 246 I HN 0.633 nan 8.210 nan 0.000 0.438 247 R N 4.928 125.343 120.500 -0.142 0.000 2.750 247 R HA 0.382 4.722 4.340 0.000 0.000 0.281 247 R C -1.150 175.077 176.300 -0.122 0.000 0.972 247 R CA -0.887 55.123 56.100 -0.150 0.000 0.912 247 R CB 1.345 31.583 30.300 -0.104 0.000 1.187 247 R HN 0.603 nan 8.270 nan 0.000 0.464 248 N N 2.272 120.893 118.700 -0.131 0.000 2.439 248 N HA 0.170 4.910 4.740 0.000 0.000 0.243 248 N C -1.015 174.541 175.510 0.076 0.000 1.088 248 N CA -0.478 52.574 53.050 0.004 0.000 0.940 248 N CB 0.604 39.045 38.487 -0.076 0.000 1.180 248 N HN 0.494 nan 8.380 nan 0.000 0.505 249 c N 3.086 121.773 118.600 0.146 0.000 2.376 249 c HA 0.469 5.039 4.570 0.000 0.000 0.335 249 c C 0.075 174.337 174.090 0.287 0.000 1.229 249 c CA -1.063 55.397 56.329 0.218 0.000 1.867 249 c CB 1.044 43.704 42.510 0.250 0.000 2.319 249 c HN 0.530 nan 8.230 nan 0.000 0.515 250 K N 2.180 122.712 120.400 0.219 0.000 2.235 250 K HA 0.369 4.689 4.320 0.000 0.000 0.266 250 K C -0.171 176.426 176.600 -0.006 0.000 0.980 250 K CA -0.367 55.979 56.287 0.099 0.000 0.849 250 K CB 2.172 34.688 32.500 0.025 0.000 1.098 250 K HN 0.745 nan 8.250 nan 0.000 0.445 251 K N 2.329 122.599 120.400 -0.217 0.000 2.627 251 K HA 0.444 4.764 4.320 0.000 0.000 0.269 251 K C 0.057 176.384 176.600 -0.456 0.000 1.029 251 K CA -0.318 55.571 56.287 -0.664 0.000 1.026 251 K CB 0.501 32.463 32.500 -0.896 0.000 1.350 251 K HN 0.430 nan 8.250 nan 0.000 0.506 252 L N -2.128 118.789 121.223 -0.510 0.000 1.972 252 L HA 0.168 4.508 4.340 0.000 0.000 0.292 252 L C -0.687 176.011 176.870 -0.287 0.000 0.581 252 L CA 0.796 55.440 54.840 -0.327 0.000 1.200 252 L CB -0.687 41.206 42.059 -0.278 0.000 1.666 252 L HN 0.797 nan 8.230 nan 0.000 0.335 253 G N 1.903 110.556 108.800 -0.245 0.000 2.368 253 G HA2 0.425 4.385 3.960 0.000 0.000 0.233 253 G HA3 0.425 4.385 3.960 0.000 0.000 0.233 253 G C -2.701 172.076 174.900 -0.204 0.000 1.267 253 G CA 0.186 45.172 45.100 -0.191 0.000 0.873 253 G HN 0.406 nan 8.290 nan 0.000 0.539 254 P HA 0.452 nan 4.420 nan 0.000 0.289 254 P C -0.682 176.573 177.300 -0.075 0.000 1.300 254 P CA -0.992 62.040 63.100 -0.114 0.000 0.828 254 P CB 1.202 32.853 31.700 -0.083 0.000 1.235 255 R N 1.144 121.618 120.500 -0.044 0.000 2.343 255 R HA 0.256 4.596 4.340 0.000 0.000 0.320 255 R C 0.040 176.337 176.300 -0.005 0.000 0.956 255 R CA -0.423 55.663 56.100 -0.023 0.000 0.836 255 R CB 0.760 31.058 30.300 -0.004 0.000 1.151 255 R HN 0.429 nan 8.270 nan 0.000 0.450 256 E N 2.360 122.553 120.200 -0.013 0.000 2.303 256 E HA 0.102 4.452 4.350 0.000 0.000 0.211 256 E C 0.043 176.645 176.600 0.003 0.000 1.223 256 E CA -0.002 56.400 56.400 0.003 0.000 1.344 256 E CB 0.023 29.717 29.700 -0.009 0.000 1.299 256 E HN 0.453 nan 8.360 nan 0.000 0.441 257 N N -0.614 118.098 118.700 0.021 0.000 2.936 257 N HA -0.004 4.736 4.740 0.000 0.000 0.165 257 N C 0.552 176.127 175.510 0.108 0.000 1.621 257 N CA -0.428 52.647 53.050 0.042 0.000 1.214 257 N CB -0.158 38.318 38.487 -0.018 0.000 0.959 257 N HN 0.041 nan 8.380 nan 0.000 0.573 258 V N 1.426 121.394 119.914 0.089 0.000 3.221 258 V HA 0.122 4.242 4.120 0.000 0.000 0.253 258 V C -0.226 175.935 176.094 0.111 0.000 1.630 258 V CA 1.082 63.445 62.300 0.104 0.000 1.549 258 V CB 0.126 31.993 31.823 0.073 0.000 1.018 258 V HN 0.697 nan 8.190 nan 0.000 0.534 259 A N 5.450 128.341 122.820 0.118 0.000 3.044 259 A HA 0.523 4.843 4.320 0.000 0.000 0.289 259 A C -0.784 176.862 177.584 0.103 0.000 1.236 259 A CA -0.203 51.899 52.037 0.107 0.000 0.871 259 A CB 0.551 19.623 19.000 0.120 0.000 1.424 259 A HN 1.181 nan 8.150 nan 0.000 0.564 260 V N 2.800 122.768 119.914 0.089 0.000 2.475 260 V HA -0.007 4.113 4.120 0.000 0.000 0.292 260 V C 0.368 176.513 176.094 0.084 0.000 1.003 260 V CA 1.089 63.441 62.300 0.088 0.000 1.120 260 V CB -0.317 31.550 31.823 0.075 0.000 0.937 260 V HN 0.592 nan 8.190 nan 0.000 0.476 261 I N 5.246 125.874 120.570 0.097 0.000 2.321 261 I HA 0.327 4.497 4.170 0.000 0.000 0.291 261 I C 0.277 176.452 176.117 0.096 0.000 0.998 261 I CA -0.113 61.239 61.300 0.087 0.000 1.227 261 I CB 1.250 39.303 38.000 0.088 0.000 1.368 261 I HN 0.615 nan 8.210 nan 0.000 0.466 262 Q N 5.813 125.661 119.800 0.079 0.000 2.296 262 Q HA 0.450 4.790 4.340 0.000 0.000 0.257 262 Q C -1.213 174.839 176.000 0.087 0.000 0.942 262 Q CA -0.619 55.236 55.803 0.087 0.000 0.939 262 Q CB 1.501 30.280 28.738 0.068 0.000 1.198 262 Q HN 0.535 nan 8.270 nan 0.000 0.429 263 V N 3.184 123.161 119.914 0.105 0.000 2.435 263 V HA 0.781 4.901 4.120 0.000 0.000 0.290 263 V C 0.644 176.803 176.094 0.108 0.000 1.030 263 V CA 0.015 62.364 62.300 0.082 0.000 0.881 263 V CB 0.565 32.402 31.823 0.024 0.000 0.983 263 V HN 1.067 nan 8.190 nan 0.000 0.445 264 G N 2.766 111.622 108.800 0.094 0.000 2.796 264 G HA2 0.347 4.307 3.960 0.000 0.000 0.226 264 G HA3 0.347 4.307 3.960 0.000 0.000 0.226 264 G C 0.574 175.603 174.900 0.216 0.000 1.381 264 G CA -0.090 45.057 45.100 0.079 0.000 0.867 264 G HN 2.435 nan 8.290 nan 0.000 0.552 265 G N -1.287 107.622 108.800 0.181 0.000 2.742 265 G HA2 0.348 4.308 3.960 0.000 0.000 0.255 265 G HA3 0.348 4.308 3.960 0.000 0.000 0.255 265 G C 0.810 175.809 174.900 0.166 0.000 1.322 265 G CA 1.795 47.095 45.100 0.332 0.000 0.967 265 G HN 3.136 nan 8.290 nan 0.000 0.556 266 S N 0.944 116.743 115.700 0.165 0.000 2.548 266 S HA 0.572 5.042 4.470 0.000 0.000 0.278 266 S C -1.552 173.094 174.600 0.077 0.000 1.150 266 S CA 0.614 58.868 58.200 0.091 0.000 0.907 266 S CB 2.079 65.321 63.200 0.070 0.000 1.108 266 S HN 1.857 nan 8.310 nan 0.000 0.459 267 D N 1.200 121.627 120.400 0.046 0.000 2.592 267 D HA 0.816 5.456 4.640 0.000 0.000 0.263 267 D C -0.984 175.322 176.300 0.010 0.000 1.132 267 D CA -0.928 53.082 54.000 0.016 0.000 0.996 267 D CB 1.495 42.300 40.800 0.008 0.000 1.442 267 D HN 0.907 nan 8.370 nan 0.000 0.486 268 V N -0.572 119.341 119.914 -0.003 0.000 3.108 268 V HA 0.430 4.550 4.120 0.000 0.000 0.287 268 V C -1.771 174.314 176.094 -0.014 0.000 1.436 268 V CA -0.671 61.626 62.300 -0.004 0.000 1.001 268 V CB 1.951 33.772 31.823 -0.003 0.000 1.141 268 V HN 0.638 nan 8.190 nan 0.000 0.443 269 L N 4.505 125.721 121.223 -0.011 0.000 2.409 269 L HA 0.579 4.919 4.340 0.000 0.000 0.272 269 L C -1.240 175.624 176.870 -0.010 0.000 0.980 269 L CA -0.459 54.372 54.840 -0.015 0.000 0.826 269 L CB 2.038 44.093 42.059 -0.008 0.000 1.268 269 L HN 0.652 nan 8.230 nan 0.000 0.407 270 D N 5.158 125.551 120.400 -0.012 0.000 2.473 270 D HA 0.239 4.879 4.640 0.000 0.000 0.226 270 D C 0.532 176.831 176.300 -0.002 0.000 1.089 270 D CA -0.351 53.645 54.000 -0.007 0.000 0.883 270 D CB 1.104 41.899 40.800 -0.009 0.000 1.029 270 D HN 0.566 nan 8.370 nan 0.000 0.517 271 I N 0.939 121.512 120.570 0.005 0.000 3.884 271 I HA 0.185 4.355 4.170 0.000 0.000 0.330 271 I C 0.187 176.316 176.117 0.020 0.000 1.451 271 I CA -0.470 60.840 61.300 0.016 0.000 1.165 271 I CB 0.059 38.073 38.000 0.023 0.000 1.097 271 I HN 0.018 nan 8.210 nan 0.000 0.404 272 T N -2.015 112.545 114.554 0.010 0.000 2.943 272 T HA 0.697 5.047 4.350 0.000 0.000 0.284 272 T C 1.022 175.728 174.700 0.010 0.000 1.015 272 T CA -0.224 61.881 62.100 0.008 0.000 1.042 272 T CB 2.562 71.428 68.868 -0.003 0.000 1.055 272 T HN 0.148 nan 8.240 nan 0.000 0.500 273 A N 0.866 123.693 122.820 0.011 0.000 2.072 273 A HA 0.154 4.474 4.320 0.000 0.000 0.216 273 A C 1.162 178.744 177.584 -0.004 0.000 1.156 273 A CA 0.488 52.529 52.037 0.007 0.000 0.701 273 A CB -0.662 18.343 19.000 0.008 0.000 0.816 273 A HN 0.958 nan 8.150 nan 0.000 0.458 274 D N -0.874 119.521 120.400 -0.007 0.000 2.469 274 D HA 0.292 4.932 4.640 0.000 0.000 0.278 274 D C -2.214 174.081 176.300 -0.008 0.000 1.231 274 D CA -0.990 53.003 54.000 -0.011 0.000 1.075 274 D CB 0.007 40.798 40.800 -0.015 0.000 1.121 274 D HN 0.117 nan 8.370 nan 0.000 0.571 275 P HA 0.132 nan 4.420 nan 0.000 0.308 275 P C 0.820 178.116 177.300 -0.008 0.000 1.311 275 P CA 0.539 63.635 63.100 -0.007 0.000 1.044 275 P CB 0.700 32.396 31.700 -0.007 0.000 1.561 276 T N -3.698 110.851 114.554 -0.009 0.000 2.976 276 T HA 0.091 4.441 4.350 0.000 0.000 0.257 276 T C 0.996 175.690 174.700 -0.010 0.000 1.051 276 T CA 0.991 63.085 62.100 -0.010 0.000 1.141 276 T CB -0.885 67.977 68.868 -0.011 0.000 0.881 276 T HN -0.099 nan 8.240 nan 0.000 0.461 277 T N 1.839 116.386 114.554 -0.011 0.000 2.929 277 T HA 0.705 5.055 4.350 0.000 0.000 0.284 277 T C -0.906 173.788 174.700 -0.010 0.000 1.014 277 T CA -0.470 61.623 62.100 -0.012 0.000 1.051 277 T CB 1.389 70.248 68.868 -0.016 0.000 1.028 277 T HN 0.466 nan 8.240 nan 0.000 0.485 278 A N 4.228 127.042 122.820 -0.009 0.000 2.457 278 A HA 0.684 5.004 4.320 0.000 0.000 0.283 278 A C -2.811 174.768 177.584 -0.008 0.000 1.166 278 A CA -1.279 50.754 52.037 -0.008 0.000 0.740 278 A CB 0.795 19.791 19.000 -0.006 0.000 1.181 278 A HN 0.561 nan 8.150 nan 0.000 0.446 279 P HA 0.528 nan 4.420 nan 0.000 0.303 279 P C -1.394 175.904 177.300 -0.004 0.000 1.350 279 P CA -0.371 62.723 63.100 -0.009 0.000 0.880 279 P CB 1.708 33.398 31.700 -0.016 0.000 1.018 280 Q N 1.911 121.709 119.800 -0.003 0.000 2.394 280 Q HA 0.363 4.703 4.340 0.000 0.000 0.259 280 Q C 0.151 176.152 176.000 0.002 0.000 1.021 280 Q CA -0.086 55.718 55.803 0.001 0.000 0.805 280 Q CB 1.833 30.571 28.738 0.001 0.000 1.226 280 Q HN 0.572 nan 8.270 nan 0.000 0.476 281 T N -1.649 112.909 114.554 0.006 0.000 2.948 281 T HA 0.403 4.753 4.350 0.000 0.000 0.285 281 T C 0.962 175.672 174.700 0.017 0.000 1.019 281 T CA -0.713 61.392 62.100 0.008 0.000 1.013 281 T CB 1.491 70.363 68.868 0.007 0.000 1.117 281 T HN 0.223 nan 8.240 nan 0.000 0.533 282 E N 0.656 120.869 120.200 0.021 0.000 2.152 282 E HA -0.070 4.280 4.350 0.000 0.000 0.192 282 E C 1.720 178.344 176.600 0.041 0.000 0.983 282 E CA 0.623 57.040 56.400 0.029 0.000 0.818 282 E CB -0.053 29.668 29.700 0.033 0.000 0.758 282 E HN 0.555 nan 8.360 nan 0.000 0.467 283 R N 0.517 121.044 120.500 0.044 0.000 2.535 283 R HA 0.182 4.522 4.340 0.000 0.000 0.233 283 R C 0.795 177.127 176.300 0.053 0.000 1.202 283 R CA 0.059 56.193 56.100 0.057 0.000 1.205 283 R CB -0.802 29.532 30.300 0.056 0.000 1.153 283 R HN 0.091 nan 8.270 nan 0.000 0.512 284 M N 2.055 121.681 119.600 0.043 0.000 1.949 284 M HA 0.293 4.773 4.480 0.000 0.000 0.234 284 M C -0.898 175.424 176.300 0.036 0.000 0.855 284 M CA -0.376 54.948 55.300 0.040 0.000 0.800 284 M CB 0.953 33.571 32.600 0.029 0.000 1.697 284 M HN 0.109 nan 8.290 nan 0.000 0.357 285 M N 1.322 120.947 119.600 0.043 0.000 2.494 285 M HA 0.669 5.149 4.480 0.000 0.000 0.300 285 M C -0.900 175.422 176.300 0.036 0.000 1.189 285 M CA -0.615 54.706 55.300 0.034 0.000 0.982 285 M CB 1.821 34.443 32.600 0.036 0.000 1.534 285 M HN 0.608 nan 8.290 nan 0.000 0.488 286 R N 1.634 122.150 120.500 0.025 0.000 2.604 286 R HA 0.730 5.070 4.340 0.000 0.000 0.281 286 R C -2.271 174.043 176.300 0.023 0.000 1.020 286 R CA -0.531 55.588 56.100 0.032 0.000 0.899 286 R CB 1.965 32.284 30.300 0.031 0.000 1.205 286 R HN 0.993 nan 8.270 nan 0.000 0.450 287 I N 2.702 123.290 120.570 0.031 0.000 2.569 287 I HA 0.265 4.435 4.170 0.000 0.000 0.296 287 I C -0.204 175.931 176.117 0.030 0.000 1.028 287 I CA -1.026 60.286 61.300 0.020 0.000 1.082 287 I CB 2.235 40.242 38.000 0.012 0.000 1.264 287 I HN 0.617 nan 8.210 nan 0.000 0.429 288 N N 5.547 124.261 118.700 0.023 0.000 2.430 288 N HA 0.053 4.793 4.740 0.000 0.000 0.265 288 N C -0.718 174.813 175.510 0.035 0.000 1.100 288 N CA -0.475 52.599 53.050 0.040 0.000 0.961 288 N CB 0.992 39.495 38.487 0.026 0.000 1.075 288 N HN 0.488 nan 8.380 nan 0.000 0.478 289 W N 6.075 127.297 121.300 -0.130 0.000 2.253 289 W HA 0.099 4.759 4.660 -0.000 0.000 0.322 289 W C -0.448 175.980 176.519 -0.151 0.000 1.342 289 W CA 0.038 57.261 57.345 -0.203 0.000 1.218 289 W CB 0.656 29.965 29.460 -0.252 0.000 1.205 289 W HN 0.689 nan 8.180 nan 0.000 0.551 290 K N 4.095 124.000 120.400 -0.826 0.000 2.572 290 K HA 0.278 4.598 4.320 0.000 0.000 0.234 290 K C -0.140 175.808 176.600 -1.087 0.000 1.374 290 K CA -0.294 55.610 56.287 -0.637 0.000 0.771 290 K CB 0.449 32.762 32.500 -0.312 0.000 1.738 290 K HN 0.088 nan 8.250 nan 0.000 0.388 291 K N 0.162 120.003 120.400 -0.931 0.000 2.482 291 K HA 0.176 4.496 4.320 0.000 0.000 0.257 291 K C 0.242 176.424 176.600 -0.696 0.000 0.969 291 K CA -0.517 55.296 56.287 -0.790 0.000 0.842 291 K CB 1.353 33.704 32.500 -0.249 0.000 1.359 291 K HN 0.199 nan 8.250 nan 0.000 0.441 292 W N -0.141 120.868 121.300 -0.484 0.000 2.388 292 W HA -0.095 4.565 4.660 -0.000 0.000 0.294 292 W C 1.621 178.137 176.519 -0.004 0.000 1.212 292 W CA 0.387 57.593 57.345 -0.231 0.000 1.271 292 W CB -0.033 29.346 29.460 -0.136 0.000 1.126 292 W HN 0.708 nan 8.180 nan 0.000 0.535 293 W N 0.345 121.783 121.300 0.230 0.000 2.338 293 W HA -0.295 4.365 4.660 -0.000 0.000 0.304 293 W C 2.669 179.441 176.519 0.423 0.000 1.212 293 W CA 1.858 59.386 57.345 0.306 0.000 1.264 293 W CB -0.692 28.900 29.460 0.220 0.000 1.142 293 W HN -0.097 nan 8.180 nan 0.000 0.512 294 Q N 0.263 120.292 119.800 0.382 0.000 2.084 294 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 294 Q C 1.885 178.007 176.000 0.205 0.000 0.978 294 Q CA 2.490 58.426 55.803 0.221 0.000 0.844 294 Q CB -0.711 28.016 28.738 -0.019 0.000 0.898 294 Q HN 0.143 nan 8.270 nan 0.000 0.426 295 V N 0.274 120.231 119.914 0.072 0.000 2.252 295 V HA -0.273 3.847 4.120 0.000 0.000 0.249 295 V C 2.021 178.149 176.094 0.055 0.000 1.056 295 V CA 2.188 64.482 62.300 -0.010 0.000 1.022 295 V CB -0.797 30.938 31.823 -0.147 0.000 0.641 295 V HN 0.363 nan 8.190 nan 0.000 0.445 296 F N -1.275 118.765 119.950 0.150 0.000 2.134 296 F HA -0.175 4.352 4.527 0.000 0.000 0.299 296 F C 2.313 178.132 175.800 0.032 0.000 1.097 296 F CA 1.889 59.926 58.000 0.062 0.000 1.264 296 F CB -0.748 38.197 39.000 -0.092 0.000 1.001 296 F HN 0.084 nan 8.300 nan 0.000 0.479 297 Y N 0.240 120.702 120.300 0.270 0.000 2.128 297 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 297 Y C 2.671 178.617 175.900 0.077 0.000 1.154 297 Y CA 2.068 60.262 58.100 0.157 0.000 1.149 297 Y CB -1.248 37.306 38.460 0.158 0.000 0.976 297 Y HN -0.052 nan 8.280 nan 0.000 0.505 298 T N -0.689 114.019 114.554 0.257 0.000 2.708 298 T HA -0.181 4.169 4.350 0.000 0.000 0.266 298 T C 2.125 176.962 174.700 0.228 0.000 1.037 298 T CA 1.556 63.796 62.100 0.233 0.000 1.146 298 T CB -0.755 68.254 68.868 0.235 0.000 0.865 298 T HN 0.097 nan 8.240 nan 0.000 0.435 299 V N 1.142 121.152 119.914 0.160 0.000 2.332 299 V HA -0.166 3.954 4.120 0.000 0.000 0.248 299 V C 2.606 178.782 176.094 0.137 0.000 1.055 299 V CA 1.424 63.815 62.300 0.151 0.000 1.038 299 V CB -0.664 31.219 31.823 0.100 0.000 0.651 299 V HN 0.315 nan 8.190 nan 0.000 0.450 300 V N -0.080 119.829 119.914 -0.008 0.000 2.283 300 V HA -0.218 3.902 4.120 0.000 0.000 0.243 300 V C 2.395 178.464 176.094 -0.042 0.000 1.039 300 V CA 2.170 64.348 62.300 -0.203 0.000 1.016 300 V CB -0.629 30.865 31.823 -0.548 0.000 0.650 300 V HN 0.579 nan 8.190 nan 0.000 0.449 301 D N -0.995 119.364 120.400 -0.068 0.000 2.311 301 D HA -0.180 4.460 4.640 0.000 0.000 0.212 301 D C 0.761 176.832 176.300 -0.381 0.000 0.972 301 D CA 1.300 55.172 54.000 -0.213 0.000 0.887 301 D CB -0.011 40.599 40.800 -0.316 0.000 0.915 301 D HN 0.666 nan 8.370 nan 0.000 0.497 302 Y N -1.228 119.142 120.300 0.117 0.000 2.696 302 Y HA 0.136 4.686 4.550 -0.000 0.000 0.255 302 Y C 1.621 177.604 175.900 0.139 0.000 1.103 302 Y CA -0.552 57.623 58.100 0.124 0.000 1.126 302 Y CB 0.698 39.217 38.460 0.097 0.000 1.197 302 Y HN -0.246 nan 8.280 nan 0.000 0.574 303 V N -0.297 119.778 119.914 0.269 0.000 2.287 303 V HA -0.352 3.768 4.120 0.000 0.000 0.248 303 V C 1.823 178.059 176.094 0.237 0.000 1.053 303 V CA 2.184 64.611 62.300 0.212 0.000 1.027 303 V CB -0.314 31.622 31.823 0.189 0.000 0.646 303 V HN 0.576 nan 8.190 nan 0.000 0.447 304 N N -0.054 118.849 118.700 0.339 0.000 2.188 304 N HA -0.150 4.590 4.740 0.000 0.000 0.184 304 N C 1.950 177.614 175.510 0.257 0.000 1.018 304 N CA 1.164 54.434 53.050 0.367 0.000 0.858 304 N CB -0.349 38.398 38.487 0.433 0.000 0.989 304 N HN 0.500 nan 8.380 nan 0.000 0.426 305 Q N 0.969 120.922 119.800 0.256 0.000 2.084 305 Q HA 0.006 4.346 4.340 0.000 0.000 0.202 305 Q C 2.333 178.426 176.000 0.154 0.000 0.978 305 Q CA 0.789 56.710 55.803 0.197 0.000 0.844 305 Q CB -0.314 28.553 28.738 0.216 0.000 0.898 305 Q HN 0.482 nan 8.270 nan 0.000 0.426 306 I N 0.257 120.928 120.570 0.167 0.000 2.252 306 I HA -0.228 3.942 4.170 0.000 0.000 0.245 306 I C 2.106 178.307 176.117 0.140 0.000 1.102 306 I CA 0.604 61.985 61.300 0.135 0.000 1.385 306 I CB -0.240 37.840 38.000 0.134 0.000 1.064 306 I HN 0.135 nan 8.210 nan 0.000 0.414 307 I N 0.612 121.265 120.570 0.138 0.000 2.252 307 I HA -0.291 3.879 4.170 0.000 0.000 0.245 307 I C 2.567 178.787 176.117 0.173 0.000 1.102 307 I CA 1.548 62.917 61.300 0.115 0.000 1.385 307 I CB -1.160 36.856 38.000 0.028 0.000 1.064 307 I HN 0.425 nan 8.210 nan 0.000 0.414 308 Q N 0.870 120.766 119.800 0.159 0.000 2.226 308 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 308 Q C 1.996 178.075 176.000 0.132 0.000 0.975 308 Q CA 1.590 57.480 55.803 0.145 0.000 0.866 308 Q CB 0.069 28.881 28.738 0.123 0.000 0.915 308 Q HN 0.491 nan 8.270 nan 0.000 0.440 309 A N 0.313 123.209 122.820 0.126 0.000 2.235 309 A HA 0.012 4.332 4.320 0.000 0.000 0.208 309 A C 1.425 179.080 177.584 0.119 0.000 1.172 309 A CA 0.702 52.801 52.037 0.104 0.000 0.786 309 A CB -0.283 18.768 19.000 0.086 0.000 0.804 309 A HN 0.610 nan 8.150 nan 0.000 0.479 310 M N -3.857 115.847 119.600 0.173 0.000 2.314 310 M HA 0.625 5.105 4.480 0.000 0.000 0.206 310 M C 0.512 176.932 176.300 0.199 0.000 1.539 310 M CA 0.200 55.616 55.300 0.193 0.000 1.845 310 M CB 0.146 32.916 32.600 0.284 0.000 1.080 310 M HN 0.196 nan 8.290 nan 0.000 0.885 311 S N 0.205 116.091 115.700 0.310 0.000 3.273 311 S HA -0.008 4.462 4.470 0.000 0.000 0.842 311 S C -0.162 174.461 174.600 0.039 0.000 1.077 311 S CA 0.375 58.729 58.200 0.257 0.000 1.159 311 S CB -0.134 63.202 63.200 0.227 0.000 0.798 311 S HN 0.965 nan 8.310 nan 0.000 0.271 312 K N 1.101 121.498 120.400 -0.004 0.000 1.699 312 K HA -0.285 4.035 4.320 0.000 0.000 0.127 312 K C 0.428 176.976 176.600 -0.086 0.000 1.157 312 K CA 2.202 58.467 56.287 -0.037 0.000 0.341 312 K CB -1.169 31.332 32.500 0.001 0.000 0.645 312 K HN 2.129 nan 8.250 nan 0.000 0.848 313 R N -1.307 119.163 120.500 -0.050 0.000 1.950 313 R HA -0.030 4.310 4.340 0.000 0.000 0.375 313 R C 0.303 176.583 176.300 -0.033 0.000 0.996 313 R CA 1.444 57.513 56.100 -0.052 0.000 0.562 313 R CB -1.575 28.679 30.300 -0.077 0.000 1.867 313 R HN 0.486 nan 8.270 nan 0.000 0.438 314 S N 1.291 116.971 115.700 -0.033 0.000 2.615 314 S HA -0.353 4.117 4.470 0.000 0.000 0.330 314 S C 1.423 176.021 174.600 -0.003 0.000 1.300 314 S CA 2.222 60.404 58.200 -0.030 0.000 1.166 314 S CB -0.305 62.865 63.200 -0.049 0.000 1.246 314 S HN 0.726 nan 8.310 nan 0.000 0.442 315 R N 0.631 121.137 120.500 0.011 0.000 2.299 315 R HA 0.279 4.619 4.340 0.000 0.000 0.197 315 R C 2.071 178.389 176.300 0.029 0.000 0.971 315 R CA 0.595 56.722 56.100 0.045 0.000 1.030 315 R CB -0.993 29.345 30.300 0.063 0.000 0.932 315 R HN 0.441 nan 8.270 nan 0.000 0.477 316 S N -0.264 115.438 115.700 0.004 0.000 2.575 316 S HA 0.182 4.652 4.470 0.000 0.000 0.215 316 S C 0.472 175.075 174.600 0.005 0.000 0.966 316 S CA -0.305 57.893 58.200 -0.003 0.000 0.911 316 S CB -0.028 63.153 63.200 -0.033 0.000 0.780 316 S HN 0.082 nan 8.310 nan 0.000 0.514 317 L N 1.118 122.349 121.223 0.013 0.000 2.421 317 L HA 0.551 4.891 4.340 0.000 0.000 0.267 317 L C 1.426 178.317 176.870 0.034 0.000 1.036 317 L CA -0.198 54.653 54.840 0.020 0.000 0.829 317 L CB 0.359 42.426 42.059 0.014 0.000 1.437 317 L HN -0.009 nan 8.230 nan 0.000 0.488 318 N N -0.182 118.538 118.700 0.033 0.000 2.132 318 N HA -0.214 4.526 4.740 0.000 0.000 0.191 318 N C 1.451 176.999 175.510 0.064 0.000 1.015 318 N CA 1.869 54.944 53.050 0.042 0.000 0.864 318 N CB -0.078 38.431 38.487 0.036 0.000 1.006 318 N HN 0.666 nan 8.380 nan 0.000 0.430 319 S N 0.004 115.741 115.700 0.061 0.000 2.432 319 S HA -0.211 4.259 4.470 0.000 0.000 0.243 319 S C 0.850 175.565 174.600 0.192 0.000 1.069 319 S CA 1.035 59.288 58.200 0.089 0.000 1.047 319 S CB -0.750 62.468 63.200 0.030 0.000 0.854 319 S HN 0.691 nan 8.310 nan 0.000 0.474 320 A N 0.352 123.267 122.820 0.159 0.000 2.515 320 A HA 0.546 4.866 4.320 0.000 0.000 0.263 320 A C 0.783 178.455 177.584 0.146 0.000 1.096 320 A CA 0.532 52.678 52.037 0.181 0.000 0.769 320 A CB -0.171 18.889 19.000 0.100 0.000 1.040 320 A HN 0.886 nan 8.150 nan 0.000 0.505 321 A N 1.864 124.774 122.820 0.149 0.000 2.370 321 A HA 0.460 4.780 4.320 0.000 0.000 0.219 321 A C -0.019 177.395 177.584 -0.283 0.000 2.776 321 A CA 0.162 52.179 52.037 -0.033 0.000 1.633 321 A CB -0.657 18.365 19.000 0.036 0.000 0.390 321 A HN 0.771 nan 8.150 nan 0.000 0.611 322 F N -1.766 118.090 119.950 -0.157 0.000 1.868 322 F HA 0.560 5.087 4.527 -0.000 0.000 0.245 322 F C 0.236 175.574 175.800 -0.770 0.000 1.114 322 F CA 0.440 58.260 58.000 -0.301 0.000 1.261 322 F CB 0.696 39.804 39.000 0.180 0.000 1.620 322 F HN 0.161 nan 8.300 nan 0.000 0.567 323 Y N 0.000 120.430 120.300 0.217 0.000 2.660 323 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 323 Y CA 0.000 58.167 58.100 0.112 0.000 1.940 323 Y CB 0.000 38.526 38.460 0.110 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758