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 3g1w_1_A DATA FIRST_RESID 43 DATA SEQUENCE ETYXXITFQS GXDYWKRCLK GFEDAAQALN VTVEYRGAAQ YDIQEQITVL DATA SEQUENCE EQAIAKNPAG IAISAIDPVE LTDTINKAVD AGIPIVLFDS GAPDSHAHSF DATA SEQUENCE LGTNNYNAGX NAAYKXAELL DGEGEVAVIT LPNQLNHQER TTGFKETLEA DATA SEQUENCE EFPAIEVIAV EDGRGDSLHS RRVAHQLLED YPNLAGIFAT EANGGVGVGD DATA SEQUENCE AVRLESRAGE IQIISFDTDK GTLDLVDEGI ISATLAQGTW NXGYWSLTYL DATA SEQUENCE FHLHHGLTEP QILQTREEAP LPLYVDTGIT IVTDENVDYY Y 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 43 E HA 0.000 nan 4.350 nan 0.000 0.291 43 E C 0.000 176.543 176.600 -0.096 0.000 1.382 43 E CA 0.000 56.350 56.400 -0.084 0.000 0.976 43 E CB 0.000 29.741 29.700 0.069 0.000 0.812 44 T N 2.980 117.382 114.554 -0.253 0.000 2.848 44 T HA 0.505 4.855 4.350 -0.000 0.000 0.285 44 T C -1.005 173.492 174.700 -0.338 0.000 0.995 44 T CA -0.366 61.651 62.100 -0.139 0.000 0.970 44 T CB 0.587 69.419 68.868 -0.060 0.000 0.976 44 T HN 0.209 nan 8.240 nan 0.000 0.441 49 T N 1.915 116.130 114.554 -0.566 0.000 2.762 49 T HA 0.939 5.289 4.350 -0.000 0.000 0.272 49 T C -0.503 173.925 174.700 -0.453 0.000 0.982 49 T CA -0.642 60.937 62.100 -0.868 0.000 1.013 49 T CB 2.380 70.249 68.868 -1.665 0.000 1.309 49 T HN 0.409 nan 8.240 nan 0.000 0.572 50 F N -1.408 118.279 119.950 -0.438 0.000 2.620 50 F HA 0.712 5.239 4.527 0.000 0.000 0.320 50 F C 0.277 176.182 175.800 0.175 0.000 1.069 50 F CA -1.538 56.396 58.000 -0.109 0.000 0.953 50 F CB 1.039 39.985 39.000 -0.090 0.000 1.322 50 F HN 0.717 nan 8.300 nan 0.000 0.479 51 Q N 0.576 120.601 119.800 0.376 0.000 2.435 51 Q HA -0.234 4.106 4.340 -0.000 0.000 0.312 51 Q C 1.412 177.631 176.000 0.364 0.000 1.333 51 Q CA 0.585 56.615 55.803 0.379 0.000 0.883 51 Q CB -1.035 27.996 28.738 0.489 0.000 1.170 51 Q HN 0.900 nan 8.270 nan 0.000 0.443 52 S N -1.928 113.878 115.700 0.177 0.000 2.420 52 S HA -0.125 4.345 4.470 -0.000 0.000 0.237 52 S C 1.150 175.969 174.600 0.365 0.000 1.023 52 S CA 0.733 59.002 58.200 0.114 0.000 0.991 52 S CB -0.056 63.131 63.200 -0.022 0.000 0.792 52 S HN 0.591 nan 8.310 nan 0.000 0.488 56 Y N 1.007 121.174 120.300 -0.223 0.000 2.181 56 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 56 Y C 1.700 177.446 175.900 -0.256 0.000 1.179 56 Y CA 2.227 60.128 58.100 -0.331 0.000 1.179 56 Y CB -0.290 37.807 38.460 -0.604 0.000 0.973 56 Y HN 0.050 nan 8.280 nan 0.000 0.519 57 W N 0.402 121.767 121.300 0.108 0.000 2.699 57 W HA -0.038 4.622 4.660 -0.000 0.000 0.249 57 W C 2.113 178.582 176.519 -0.082 0.000 1.280 57 W CA 0.103 57.472 57.345 0.041 0.000 1.345 57 W CB -0.044 29.524 29.460 0.180 0.000 1.128 57 W HN -0.182 nan 8.180 nan 0.000 0.642 58 K N 0.705 121.149 120.400 0.075 0.000 2.097 58 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 58 K C 1.909 178.509 176.600 -0.000 0.000 1.050 58 K CA 1.115 57.405 56.287 0.004 0.000 0.938 58 K CB -0.323 32.182 32.500 0.009 0.000 0.718 58 K HN 0.234 nan 8.250 nan 0.000 0.442 59 R N 0.104 120.595 120.500 -0.015 0.000 2.161 59 R HA -0.019 4.321 4.340 -0.000 0.000 0.213 59 R C 2.292 178.598 176.300 0.011 0.000 1.055 59 R CA 0.727 56.843 56.100 0.026 0.000 0.996 59 R CB -0.110 30.209 30.300 0.032 0.000 0.901 59 R HN 0.108 nan 8.270 nan 0.000 0.456 60 C N 0.524 119.808 119.300 -0.026 0.000 2.413 60 C HA -0.123 4.337 4.460 -0.000 0.000 0.278 60 C C 2.472 177.409 174.990 -0.089 0.000 1.224 60 C CA 0.467 59.460 59.018 -0.041 0.000 1.732 60 C CB -1.007 26.825 27.740 0.153 0.000 2.050 60 C HN 0.528 nan 8.230 nan 0.000 0.463 61 L N 1.732 122.936 121.223 -0.033 0.000 2.043 61 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 61 L C 2.449 179.327 176.870 0.014 0.000 1.075 61 L CA 2.162 56.982 54.840 -0.033 0.000 0.752 61 L CB -0.820 41.153 42.059 -0.143 0.000 0.891 61 L HN 0.250 nan 8.230 nan 0.000 0.432 62 K N -0.266 120.138 120.400 0.007 0.000 2.063 62 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 62 K C 2.001 178.583 176.600 -0.029 0.000 1.048 62 K CA 1.680 57.996 56.287 0.050 0.000 0.928 62 K CB -1.089 31.489 32.500 0.131 0.000 0.713 62 K HN 0.412 nan 8.250 nan 0.000 0.442 63 G N -0.438 108.191 108.800 -0.284 0.000 2.418 63 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 63 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 63 G C 1.566 176.191 174.900 -0.460 0.000 1.158 63 G CA 0.723 45.277 45.100 -0.910 0.000 0.771 63 G HN 0.390 nan 8.290 nan 0.000 0.545 64 F N 1.409 121.111 119.950 -0.414 0.000 2.126 64 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 64 F C 2.806 178.463 175.800 -0.238 0.000 1.096 64 F CA 1.993 59.795 58.000 -0.330 0.000 1.255 64 F CB 0.163 39.015 39.000 -0.245 0.000 0.997 64 F HN 0.246 nan 8.300 nan 0.000 0.479 65 E N -0.453 119.727 120.200 -0.033 0.000 2.216 65 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 65 E C 1.649 178.201 176.600 -0.079 0.000 0.988 65 E CA 0.946 57.309 56.400 -0.060 0.000 0.834 65 E CB -0.136 29.575 29.700 0.019 0.000 0.772 65 E HN 0.422 nan 8.360 nan 0.000 0.479 66 D N 1.167 121.546 120.400 -0.036 0.000 2.084 66 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 66 D C 2.015 178.305 176.300 -0.017 0.000 0.990 66 D CA 1.409 55.449 54.000 0.067 0.000 0.826 66 D CB -0.334 40.649 40.800 0.305 0.000 0.971 66 D HN 0.152 nan 8.370 nan 0.000 0.453 67 A N 1.133 123.818 122.820 -0.226 0.000 1.908 67 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 67 A C 2.305 179.601 177.584 -0.481 0.000 1.181 67 A CA 2.540 54.213 52.037 -0.606 0.000 0.627 67 A CB -0.758 17.554 19.000 -1.147 0.000 0.818 67 A HN 0.254 nan 8.150 nan 0.000 0.445 68 A N -1.210 121.349 122.820 -0.435 0.000 1.969 68 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 68 A C 2.160 179.608 177.584 -0.227 0.000 1.169 68 A CA 1.674 53.490 52.037 -0.367 0.000 0.635 68 A CB -0.466 18.337 19.000 -0.328 0.000 0.810 68 A HN 0.673 nan 8.150 nan 0.000 0.445 69 Q N -0.508 119.197 119.800 -0.159 0.000 2.046 69 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 69 Q C 2.252 178.186 176.000 -0.109 0.000 0.975 69 Q CA 1.439 57.186 55.803 -0.093 0.000 0.836 69 Q CB -0.365 28.347 28.738 -0.044 0.000 0.896 69 Q HN 0.590 nan 8.270 nan 0.000 0.428 70 A N 0.663 123.411 122.820 -0.121 0.000 1.927 70 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 70 A C 1.817 179.268 177.584 -0.222 0.000 1.185 70 A CA 1.521 53.478 52.037 -0.133 0.000 0.639 70 A CB -0.614 18.323 19.000 -0.105 0.000 0.820 70 A HN 0.474 nan 8.150 nan 0.000 0.451 71 L N -1.768 119.255 121.223 -0.333 0.000 2.607 71 L HA 0.129 4.469 4.340 -0.000 0.000 0.228 71 L C 0.705 177.408 176.870 -0.279 0.000 1.123 71 L CA 0.273 54.814 54.840 -0.498 0.000 0.890 71 L CB -0.314 41.158 42.059 -0.978 0.000 1.103 71 L HN 0.537 nan 8.230 nan 0.000 0.468 72 N N 0.766 119.372 118.700 -0.157 0.000 2.725 72 N HA -0.170 4.570 4.740 -0.000 0.000 0.251 72 N C -0.556 174.958 175.510 0.005 0.000 1.031 72 N CA 0.877 53.892 53.050 -0.058 0.000 0.720 72 N CB -0.828 37.643 38.487 -0.026 0.000 0.930 72 N HN 0.303 nan 8.380 nan 0.000 0.543 73 V N -4.242 115.669 119.914 -0.005 0.000 3.155 73 V HA 0.849 4.969 4.120 -0.000 0.000 0.313 73 V C 0.669 176.798 176.094 0.059 0.000 1.162 73 V CA -0.520 61.841 62.300 0.101 0.000 1.048 73 V CB 1.998 33.984 31.823 0.271 0.000 1.092 73 V HN 0.079 nan 8.190 nan 0.000 0.447 74 T N 1.711 116.327 114.554 0.104 0.000 2.902 74 T HA 0.734 5.084 4.350 -0.000 0.000 0.283 74 T C -0.242 174.521 174.700 0.105 0.000 1.009 74 T CA -0.206 61.938 62.100 0.073 0.000 1.051 74 T CB 1.454 70.357 68.868 0.059 0.000 0.999 74 T HN 1.382 nan 8.240 nan 0.000 0.474 75 V N -0.088 119.887 119.914 0.101 0.000 2.864 75 V HA 0.779 4.899 4.120 -0.000 0.000 0.314 75 V C -0.782 175.444 176.094 0.220 0.000 1.073 75 V CA -0.971 61.455 62.300 0.209 0.000 0.956 75 V CB 1.997 33.973 31.823 0.254 0.000 1.023 75 V HN 0.879 nan 8.190 nan 0.000 0.435 76 E N 1.433 121.792 120.200 0.264 0.000 2.272 76 E HA 0.435 4.785 4.350 -0.000 0.000 0.269 76 E C -2.102 174.623 176.600 0.208 0.000 0.877 76 E CA -0.596 55.918 56.400 0.189 0.000 0.755 76 E CB 2.869 32.636 29.700 0.111 0.000 1.192 76 E HN 0.831 nan 8.360 nan 0.000 0.422 77 Y N 3.347 123.678 120.300 0.052 0.000 2.330 77 Y HA 0.477 5.027 4.550 0.000 0.000 0.336 77 Y C -0.622 175.265 175.900 -0.022 0.000 1.036 77 Y CA -0.413 57.684 58.100 -0.005 0.000 1.125 77 Y CB 0.745 39.206 38.460 0.001 0.000 1.194 77 Y HN 0.386 nan 8.280 nan 0.000 0.469 78 R N 3.030 123.109 120.500 -0.703 0.000 2.764 78 R HA 0.781 5.121 4.340 -0.000 0.000 0.270 78 R C -1.263 174.606 176.300 -0.719 0.000 1.014 78 R CA -0.886 54.904 56.100 -0.516 0.000 0.904 78 R CB 1.744 31.894 30.300 -0.250 0.000 1.236 78 R HN 0.950 nan 8.270 nan 0.000 0.466 79 G N -0.568 107.977 108.800 -0.425 0.000 2.377 79 G HA2 0.445 4.405 3.960 -0.000 0.000 0.297 79 G HA3 0.445 4.405 3.960 -0.000 0.000 0.297 79 G C -1.481 173.320 174.900 -0.164 0.000 1.547 79 G CA -0.280 44.613 45.100 -0.344 0.000 0.833 79 G HN 0.591 nan 8.290 nan 0.000 0.583 80 A N 0.185 122.948 122.820 -0.095 0.000 2.548 80 A HA 0.551 4.871 4.320 -0.000 0.000 0.247 80 A C 1.727 179.327 177.584 0.027 0.000 1.067 80 A CA 1.268 53.292 52.037 -0.022 0.000 0.757 80 A CB 0.375 19.375 19.000 0.000 0.000 0.996 80 A HN 2.250 nan 8.150 nan 0.000 0.504 81 A N 2.391 125.236 122.820 0.040 0.000 2.015 81 A HA 0.038 4.358 4.320 -0.000 0.000 0.219 81 A C 1.315 178.972 177.584 0.121 0.000 1.163 81 A CA 1.066 53.151 52.037 0.080 0.000 0.646 81 A CB -0.145 18.894 19.000 0.065 0.000 0.806 81 A HN 0.820 nan 8.150 nan 0.000 0.448 82 Q N -2.528 117.340 119.800 0.114 0.000 2.286 82 Q HA 0.334 4.674 4.340 -0.000 0.000 0.250 82 Q C -1.230 174.897 176.000 0.211 0.000 1.021 82 Q CA -0.702 55.195 55.803 0.157 0.000 0.930 82 Q CB 0.382 29.188 28.738 0.114 0.000 1.266 82 Q HN 0.384 nan 8.270 nan 0.000 0.491 83 Y N 1.424 121.790 120.300 0.109 0.000 2.724 83 Y HA 0.241 4.791 4.550 -0.000 0.000 0.332 83 Y C -1.001 174.910 175.900 0.017 0.000 1.276 83 Y CA -0.166 57.994 58.100 0.100 0.000 1.597 83 Y CB 0.051 38.565 38.460 0.090 0.000 1.584 83 Y HN 0.406 nan 8.280 nan 0.000 0.478 84 D N 3.519 123.853 120.400 -0.110 0.000 2.736 84 D HA 0.251 4.891 4.640 -0.000 0.000 0.243 84 D C 0.549 176.748 176.300 -0.168 0.000 1.304 84 D CA -0.396 53.546 54.000 -0.097 0.000 0.934 84 D CB 1.056 41.844 40.800 -0.019 0.000 1.382 84 D HN 0.427 nan 8.370 nan 0.000 0.571 85 I N 2.121 122.577 120.570 -0.191 0.000 2.179 85 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 85 I C 2.053 178.096 176.117 -0.124 0.000 1.088 85 I CA 0.960 62.146 61.300 -0.189 0.000 1.357 85 I CB -0.015 37.883 38.000 -0.169 0.000 1.051 85 I HN 0.492 nan 8.210 nan 0.000 0.409 86 Q N 0.925 120.672 119.800 -0.088 0.000 2.170 86 Q HA -0.231 4.109 4.340 -0.000 0.000 0.203 86 Q C 1.995 177.961 176.000 -0.057 0.000 0.976 86 Q CA 1.563 57.328 55.803 -0.065 0.000 0.858 86 Q CB -0.153 28.556 28.738 -0.048 0.000 0.907 86 Q HN 0.431 nan 8.270 nan 0.000 0.433 87 E N -0.654 119.513 120.200 -0.056 0.000 2.107 87 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 87 E C 1.797 178.362 176.600 -0.057 0.000 0.982 87 E CA 0.788 57.162 56.400 -0.045 0.000 0.809 87 E CB 0.073 29.756 29.700 -0.028 0.000 0.756 87 E HN 0.495 nan 8.360 nan 0.000 0.459 88 Q N 0.322 120.075 119.800 -0.078 0.000 2.123 88 Q HA -0.108 4.232 4.340 -0.000 0.000 0.199 88 Q C 2.271 178.223 176.000 -0.080 0.000 0.966 88 Q CA 0.825 56.577 55.803 -0.084 0.000 0.845 88 Q CB 0.039 28.715 28.738 -0.104 0.000 0.907 88 Q HN 0.329 nan 8.270 nan 0.000 0.439 89 I N 0.407 120.929 120.570 -0.080 0.000 2.151 89 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 89 I C 2.200 178.285 176.117 -0.053 0.000 1.080 89 I CA 1.596 62.856 61.300 -0.066 0.000 1.339 89 I CB -0.415 37.547 38.000 -0.064 0.000 1.039 89 I HN 0.242 nan 8.210 nan 0.000 0.409 90 T N 0.324 114.849 114.554 -0.049 0.000 2.708 90 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 90 T C 2.006 176.680 174.700 -0.042 0.000 1.037 90 T CA 1.415 63.491 62.100 -0.040 0.000 1.146 90 T CB -0.357 68.490 68.868 -0.034 0.000 0.865 90 T HN 0.115 nan 8.240 nan 0.000 0.435 91 V N 1.538 121.421 119.914 -0.052 0.000 2.287 91 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 91 V C 2.403 178.463 176.094 -0.057 0.000 1.053 91 V CA 1.410 63.673 62.300 -0.062 0.000 1.027 91 V CB -0.701 31.072 31.823 -0.084 0.000 0.646 91 V HN 0.316 nan 8.190 nan 0.000 0.447 92 L N 0.100 121.290 121.223 -0.056 0.000 2.017 92 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 92 L C 2.490 179.341 176.870 -0.031 0.000 1.073 92 L CA 1.888 56.702 54.840 -0.043 0.000 0.745 92 L CB -1.040 40.993 42.059 -0.044 0.000 0.894 92 L HN 0.275 nan 8.230 nan 0.000 0.432 93 E N -0.256 119.925 120.200 -0.031 0.000 2.114 93 E HA -0.308 4.042 4.350 -0.000 0.000 0.199 93 E C 2.179 178.767 176.600 -0.021 0.000 1.008 93 E CA 1.754 58.139 56.400 -0.024 0.000 0.810 93 E CB -0.221 29.464 29.700 -0.026 0.000 0.739 93 E HN 0.678 nan 8.360 nan 0.000 0.456 94 Q N -0.344 119.441 119.800 -0.025 0.000 2.167 94 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 94 Q C 2.086 178.073 176.000 -0.021 0.000 0.970 94 Q CA 1.245 57.035 55.803 -0.023 0.000 0.855 94 Q CB -0.065 28.657 28.738 -0.026 0.000 0.911 94 Q HN 0.244 nan 8.270 nan 0.000 0.438 95 A N 0.803 123.610 122.820 -0.023 0.000 1.873 95 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 95 A C 1.990 179.568 177.584 -0.010 0.000 1.186 95 A CA 1.011 53.038 52.037 -0.017 0.000 0.616 95 A CB -0.615 18.375 19.000 -0.017 0.000 0.823 95 A HN 0.311 nan 8.150 nan 0.000 0.442 96 I N 0.084 120.650 120.570 -0.007 0.000 2.151 96 I HA -0.352 3.818 4.170 -0.000 0.000 0.243 96 I C 2.934 179.048 176.117 -0.005 0.000 1.080 96 I CA 1.307 62.606 61.300 -0.001 0.000 1.339 96 I CB -0.468 37.532 38.000 0.000 0.000 1.039 96 I HN 0.360 nan 8.210 nan 0.000 0.409 97 A N 1.624 124.438 122.820 -0.009 0.000 2.024 97 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 97 A C 2.179 179.756 177.584 -0.012 0.000 1.164 97 A CA 1.996 54.027 52.037 -0.009 0.000 0.643 97 A CB -0.597 18.397 19.000 -0.010 0.000 0.806 97 A HN 0.635 nan 8.150 nan 0.000 0.451 98 K N -1.231 119.160 120.400 -0.014 0.000 2.444 98 K HA 0.066 4.386 4.320 -0.000 0.000 0.193 98 K C 0.475 177.059 176.600 -0.026 0.000 1.024 98 K CA 0.394 56.670 56.287 -0.019 0.000 1.077 98 K CB -0.217 32.272 32.500 -0.018 0.000 0.833 98 K HN 0.205 nan 8.250 nan 0.000 0.517 99 N N 1.956 120.642 118.700 -0.023 0.000 2.671 99 N HA -0.100 4.640 4.740 -0.000 0.000 0.261 99 N C -2.372 173.103 175.510 -0.058 0.000 1.053 99 N CA 0.357 53.391 53.050 -0.027 0.000 0.732 99 N CB -0.410 38.066 38.487 -0.020 0.000 0.887 99 N HN 0.405 nan 8.380 nan 0.000 0.546 100 P HA 0.221 nan 4.420 nan 0.000 0.277 100 P C 0.574 177.721 177.300 -0.255 0.000 1.276 100 P CA 0.175 63.184 63.100 -0.150 0.000 0.788 100 P CB 0.346 31.980 31.700 -0.111 0.000 1.114 101 A N -0.306 122.198 122.820 -0.526 0.000 2.015 101 A HA 0.303 4.623 4.320 -0.000 0.000 0.219 101 A C 1.140 178.401 177.584 -0.538 0.000 1.163 101 A CA 1.657 53.162 52.037 -0.886 0.000 0.646 101 A CB -1.060 16.966 19.000 -1.623 0.000 0.806 101 A HN 0.822 nan 8.150 nan 0.000 0.448 102 G N -2.088 106.519 108.800 -0.321 0.000 2.489 102 G HA2 0.494 4.454 3.960 -0.000 0.000 0.291 102 G HA3 0.494 4.454 3.960 -0.000 0.000 0.291 102 G C -1.500 173.532 174.900 0.220 0.000 1.487 102 G CA -0.669 44.506 45.100 0.125 0.000 0.795 102 G HN 0.180 nan 8.290 nan 0.000 0.513 103 I N 0.530 121.253 120.570 0.256 0.000 2.498 103 I HA 0.650 4.820 4.170 -0.000 0.000 0.290 103 I C 0.185 176.469 176.117 0.278 0.000 1.032 103 I CA -0.971 60.467 61.300 0.230 0.000 1.073 103 I CB 2.329 40.409 38.000 0.134 0.000 1.251 103 I HN 0.730 nan 8.210 nan 0.000 0.426 104 A N 7.487 130.465 122.820 0.262 0.000 2.304 104 A HA 0.842 5.162 4.320 -0.000 0.000 0.314 104 A C -1.001 176.798 177.584 0.359 0.000 1.187 104 A CA -0.468 51.757 52.037 0.313 0.000 0.810 104 A CB 1.062 20.152 19.000 0.150 0.000 1.183 104 A HN 0.746 nan 8.150 nan 0.000 0.487 105 I N 1.960 122.737 120.570 0.346 0.000 2.619 105 I HA 0.522 4.692 4.170 -0.000 0.000 0.292 105 I C -0.356 175.639 176.117 -0.204 0.000 1.100 105 I CA -0.309 61.043 61.300 0.087 0.000 1.043 105 I CB 2.154 40.169 38.000 0.025 0.000 1.239 105 I HN 0.502 nan 8.210 nan 0.000 0.420 106 S N 6.228 121.592 115.700 -0.560 0.000 2.411 106 S HA 0.676 5.146 4.470 -0.000 0.000 0.294 106 S C 0.002 174.617 174.600 0.026 0.000 1.115 106 S CA -0.458 57.513 58.200 -0.382 0.000 1.071 106 S CB 0.502 63.434 63.200 -0.448 0.000 0.967 106 S HN 0.711 nan 8.310 nan 0.000 0.488 107 A N 5.224 128.048 122.820 0.006 0.000 2.409 107 A HA 0.366 4.686 4.320 -0.000 0.000 0.262 107 A C 1.139 178.617 177.584 -0.178 0.000 1.113 107 A CA -0.442 51.556 52.037 -0.064 0.000 0.790 107 A CB -0.090 18.846 19.000 -0.107 0.000 1.046 107 A HN 1.047 nan 8.150 nan 0.000 0.496 108 I N 0.502 120.825 120.570 -0.411 0.000 2.493 108 I HA -0.084 4.086 4.170 -0.000 0.000 0.254 108 I C 0.291 176.049 176.117 -0.598 0.000 1.160 108 I CA 1.322 62.040 61.300 -0.970 0.000 1.445 108 I CB 0.088 37.502 38.000 -0.977 0.000 1.086 108 I HN 0.795 nan 8.210 nan 0.000 0.433 109 D N -1.140 119.051 120.400 -0.349 0.000 2.857 109 D HA 0.261 4.901 4.640 -0.000 0.000 0.227 109 D C -1.952 174.242 176.300 -0.177 0.000 1.192 109 D CA -1.641 52.217 54.000 -0.236 0.000 0.857 109 D CB 1.921 42.597 40.800 -0.207 0.000 1.645 109 D HN -0.192 nan 8.370 nan 0.000 0.482 110 P HA -0.083 nan 4.420 nan 0.000 0.226 110 P C 0.823 178.047 177.300 -0.127 0.000 1.153 110 P CA 0.548 63.564 63.100 -0.141 0.000 0.777 110 P CB 0.567 32.192 31.700 -0.126 0.000 0.794 111 V N -0.827 119.018 119.914 -0.116 0.000 3.250 111 V HA 0.176 4.296 4.120 -0.000 0.000 0.240 111 V C 1.710 177.743 176.094 -0.103 0.000 1.275 111 V CA 0.637 62.875 62.300 -0.103 0.000 1.206 111 V CB -0.046 31.726 31.823 -0.085 0.000 0.976 111 V HN -0.221 nan 8.190 nan 0.000 0.467 112 E N 0.295 120.430 120.200 -0.109 0.000 2.502 112 E HA 0.115 4.465 4.350 -0.000 0.000 0.194 112 E C 1.495 178.031 176.600 -0.106 0.000 1.062 112 E CA 0.517 56.856 56.400 -0.102 0.000 0.867 112 E CB 0.624 30.262 29.700 -0.104 0.000 0.888 112 E HN 0.500 nan 8.360 nan 0.000 0.510 113 L N -0.110 121.043 121.223 -0.117 0.000 2.616 113 L HA 0.053 4.393 4.340 -0.000 0.000 0.229 113 L C 2.006 178.819 176.870 -0.095 0.000 1.110 113 L CA 0.490 55.266 54.840 -0.107 0.000 0.884 113 L CB 0.239 42.227 42.059 -0.119 0.000 1.115 113 L HN -0.046 nan 8.230 nan 0.000 0.481 114 T N -0.615 113.877 114.554 -0.103 0.000 2.684 114 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 114 T C 1.317 175.955 174.700 -0.103 0.000 1.036 114 T CA 1.782 63.813 62.100 -0.114 0.000 1.148 114 T CB -0.141 68.648 68.868 -0.133 0.000 0.863 114 T HN 0.278 nan 8.240 nan 0.000 0.436 115 D N 0.741 121.090 120.400 -0.085 0.000 2.149 115 D HA -0.065 4.575 4.640 -0.000 0.000 0.198 115 D C 2.344 178.615 176.300 -0.048 0.000 0.990 115 D CA 1.250 55.212 54.000 -0.063 0.000 0.839 115 D CB -0.525 40.244 40.800 -0.052 0.000 0.948 115 D HN 0.381 nan 8.370 nan 0.000 0.460 116 T N 0.427 114.950 114.554 -0.051 0.000 2.857 116 T HA -0.006 4.344 4.350 -0.000 0.000 0.266 116 T C 2.239 176.919 174.700 -0.033 0.000 1.048 116 T CA 0.364 62.440 62.100 -0.040 0.000 1.139 116 T CB -0.071 68.769 68.868 -0.046 0.000 0.874 116 T HN 0.148 nan 8.240 nan 0.000 0.455 117 I N 1.840 122.383 120.570 -0.045 0.000 2.179 117 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 117 I C 2.290 178.392 176.117 -0.025 0.000 1.088 117 I CA 0.986 62.264 61.300 -0.037 0.000 1.357 117 I CB -0.348 37.620 38.000 -0.054 0.000 1.051 117 I HN 0.151 nan 8.210 nan 0.000 0.409 118 N N 0.749 119.431 118.700 -0.030 0.000 2.309 118 N HA -0.184 4.556 4.740 -0.000 0.000 0.182 118 N C 1.695 177.226 175.510 0.036 0.000 1.018 118 N CA 0.966 54.027 53.050 0.019 0.000 0.876 118 N CB -0.241 38.250 38.487 0.007 0.000 0.972 118 N HN 0.336 nan 8.380 nan 0.000 0.434 119 K N 0.881 121.289 120.400 0.012 0.000 2.026 119 K HA -0.004 4.316 4.320 -0.000 0.000 0.208 119 K C 1.926 178.540 176.600 0.023 0.000 1.048 119 K CA 1.224 57.520 56.287 0.015 0.000 0.929 119 K CB -0.116 32.385 32.500 0.001 0.000 0.713 119 K HN 0.096 nan 8.250 nan 0.000 0.439 120 A N 0.452 123.284 122.820 0.020 0.000 1.865 120 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 120 A C 2.248 179.866 177.584 0.055 0.000 1.191 120 A CA 1.938 53.995 52.037 0.034 0.000 0.623 120 A CB -0.921 18.097 19.000 0.031 0.000 0.826 120 A HN 0.153 nan 8.150 nan 0.000 0.444 121 V N 0.885 120.825 119.914 0.044 0.000 2.231 121 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 121 V C 2.239 178.388 176.094 0.090 0.000 1.054 121 V CA 2.461 64.801 62.300 0.067 0.000 1.015 121 V CB -1.024 30.814 31.823 0.025 0.000 0.638 121 V HN 0.524 nan 8.190 nan 0.000 0.444 122 D N 0.448 120.890 120.400 0.068 0.000 2.190 122 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 122 D C 1.957 178.285 176.300 0.046 0.000 0.992 122 D CA 1.719 55.752 54.000 0.054 0.000 0.854 122 D CB -0.310 40.517 40.800 0.045 0.000 0.936 122 D HN 0.510 nan 8.370 nan 0.000 0.462 123 A N -0.372 122.476 122.820 0.046 0.000 2.235 123 A HA 0.371 4.691 4.320 -0.000 0.000 0.208 123 A C 1.735 179.347 177.584 0.046 0.000 1.172 123 A CA 1.039 53.098 52.037 0.037 0.000 0.786 123 A CB -0.323 18.695 19.000 0.029 0.000 0.804 123 A HN 0.255 nan 8.150 nan 0.000 0.479 124 G N -0.716 108.125 108.800 0.068 0.000 2.160 124 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.251 124 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.251 124 G C 0.031 174.988 174.900 0.096 0.000 1.008 124 G CA 0.344 45.490 45.100 0.077 0.000 0.724 124 G HN 0.512 nan 8.290 nan 0.000 0.514 125 I N 1.365 122.004 120.570 0.116 0.000 2.342 125 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 125 I C -1.848 174.409 176.117 0.234 0.000 1.010 125 I CA -2.402 58.973 61.300 0.125 0.000 1.308 125 I CB 1.297 39.347 38.000 0.083 0.000 1.400 125 I HN -0.148 nan 8.210 nan 0.000 0.488 126 P HA 0.172 nan 4.420 nan 0.000 0.263 126 P C -0.726 176.798 177.300 0.373 0.000 1.195 126 P CA 0.249 63.555 63.100 0.343 0.000 0.762 126 P CB 0.531 32.390 31.700 0.266 0.000 0.799 127 I N 3.609 124.459 120.570 0.468 0.000 2.644 127 I HA 0.474 4.644 4.170 -0.000 0.000 0.291 127 I C -1.159 175.119 176.117 0.269 0.000 1.180 127 I CA -1.087 60.373 61.300 0.268 0.000 1.040 127 I CB 1.873 39.943 38.000 0.117 0.000 1.255 127 I HN 0.132 nan 8.210 nan 0.000 0.422 128 V N 5.136 125.236 119.914 0.309 0.000 2.769 128 V HA 0.646 4.766 4.120 -0.000 0.000 0.312 128 V C -0.804 175.496 176.094 0.343 0.000 1.061 128 V CA -0.777 61.730 62.300 0.344 0.000 0.931 128 V CB 1.803 33.871 31.823 0.409 0.000 1.010 128 V HN 0.704 nan 8.190 nan 0.000 0.433 129 L N 4.249 125.696 121.223 0.373 0.000 2.334 129 L HA 0.717 5.057 4.340 -0.000 0.000 0.277 129 L C -0.297 176.959 176.870 0.642 0.000 1.075 129 L CA -0.235 54.853 54.840 0.413 0.000 0.804 129 L CB 1.274 43.517 42.059 0.306 0.000 1.174 129 L HN 0.884 nan 8.230 nan 0.000 0.438 130 F N 0.112 120.316 119.950 0.424 0.000 2.613 130 F HA 0.573 5.100 4.527 -0.000 0.000 0.310 130 F C 0.306 176.418 175.800 0.519 0.000 1.085 130 F CA -0.854 57.386 58.000 0.401 0.000 0.945 130 F CB 1.256 40.391 39.000 0.225 0.000 1.298 130 F HN 0.600 nan 8.300 nan 0.000 0.455 131 D N 0.960 121.697 120.400 0.562 0.000 4.137 131 D HA -0.226 4.414 4.640 -0.000 0.000 0.214 131 D C -0.602 176.010 176.300 0.520 0.000 1.236 131 D CA 2.294 56.599 54.000 0.510 0.000 2.360 131 D CB -1.310 39.778 40.800 0.480 0.000 1.205 131 D HN 0.739 nan 8.370 nan 0.000 0.406 132 S N -0.158 115.756 115.700 0.356 0.000 2.521 132 S HA 0.764 5.234 4.470 -0.000 0.000 0.295 132 S C 0.250 174.799 174.600 -0.084 0.000 1.098 132 S CA -0.537 57.762 58.200 0.165 0.000 0.999 132 S CB 1.993 65.304 63.200 0.185 0.000 1.034 132 S HN 0.679 nan 8.310 nan 0.000 0.483 133 G N 0.757 109.277 108.800 -0.467 0.000 2.671 133 G HA2 0.720 4.680 3.960 -0.000 0.000 0.275 133 G HA3 0.720 4.680 3.960 -0.000 0.000 0.275 133 G C -0.826 173.869 174.900 -0.342 0.000 1.368 133 G CA -0.795 43.906 45.100 -0.665 0.000 1.044 133 G HN 1.076 nan 8.290 nan 0.000 0.543 134 A N -0.442 122.201 122.820 -0.296 0.000 3.124 134 A HA 0.620 4.940 4.320 -0.000 0.000 0.295 134 A C -2.005 175.481 177.584 -0.163 0.000 1.199 134 A CA -0.619 51.304 52.037 -0.189 0.000 0.845 134 A CB 1.284 20.198 19.000 -0.143 0.000 1.381 134 A HN 0.267 nan 8.150 nan 0.000 0.537 135 P HA -0.094 nan 4.420 nan 0.000 0.220 135 P C 0.469 177.725 177.300 -0.074 0.000 1.148 135 P CA 1.317 64.347 63.100 -0.116 0.000 0.803 135 P CB 0.340 31.974 31.700 -0.110 0.000 0.782 136 D N -1.186 119.158 120.400 -0.093 0.000 2.349 136 D HA -0.006 4.634 4.640 -0.000 0.000 0.215 136 D C 1.055 177.256 176.300 -0.166 0.000 1.016 136 D CA 0.395 54.337 54.000 -0.096 0.000 0.870 136 D CB -0.246 40.498 40.800 -0.094 0.000 0.917 136 D HN 0.239 nan 8.370 nan 0.000 0.524 137 S N -0.896 114.705 115.700 -0.165 0.000 2.641 137 S HA 0.163 4.633 4.470 -0.000 0.000 0.261 137 S C 0.673 175.176 174.600 -0.161 0.000 1.257 137 S CA -0.316 57.743 58.200 -0.236 0.000 0.983 137 S CB 0.559 63.673 63.200 -0.143 0.000 0.990 137 S HN 0.240 nan 8.310 nan 0.000 0.572 138 H N -0.465 118.580 119.070 -0.041 0.000 2.505 138 H HA 0.480 5.035 4.556 -0.000 0.000 0.286 138 H C 0.869 176.125 175.328 -0.119 0.000 1.072 138 H CA -0.215 55.806 56.048 -0.045 0.000 1.141 138 H CB 0.129 29.871 29.762 -0.033 0.000 1.550 138 H HN 0.776 nan 8.280 nan 0.000 0.547 139 A N 0.090 122.894 122.820 -0.026 0.000 2.492 139 A HA -0.058 4.262 4.320 -0.000 0.000 0.236 139 A C 0.340 177.898 177.584 -0.044 0.000 1.078 139 A CA 0.071 52.034 52.037 -0.123 0.000 0.773 139 A CB 0.210 19.215 19.000 0.008 0.000 1.023 139 A HN 0.635 nan 8.150 nan 0.000 0.504 140 H N -0.337 118.844 119.070 0.185 0.000 2.544 140 H HA 0.303 4.859 4.556 -0.000 0.000 0.269 140 H C 0.599 176.053 175.328 0.209 0.000 0.970 140 H CA 0.968 57.119 56.048 0.173 0.000 1.219 140 H CB 0.401 30.256 29.762 0.156 0.000 1.421 140 H HN 0.510 nan 8.280 nan 0.000 0.555 141 S N -0.737 115.182 115.700 0.365 0.000 2.587 141 S HA 0.363 4.833 4.470 -0.000 0.000 0.269 141 S C -2.286 172.591 174.600 0.463 0.000 1.154 141 S CA -0.815 57.629 58.200 0.407 0.000 0.824 141 S CB 0.935 64.444 63.200 0.513 0.000 1.118 141 S HN 0.123 nan 8.310 nan 0.000 0.462 142 F N 2.796 122.938 119.950 0.321 0.000 2.529 142 F HA 0.791 5.318 4.527 -0.000 0.000 0.320 142 F C -2.007 174.036 175.800 0.404 0.000 1.118 142 F CA -1.035 57.163 58.000 0.331 0.000 0.915 142 F CB 1.037 40.202 39.000 0.275 0.000 1.161 142 F HN 0.386 nan 8.300 nan 0.000 0.445 143 L N 6.558 127.664 121.223 -0.194 0.000 2.342 143 L HA 0.900 5.240 4.340 -0.000 0.000 0.276 143 L C 0.105 176.720 176.870 -0.426 0.000 0.997 143 L CA -0.004 54.662 54.840 -0.290 0.000 0.838 143 L CB 1.279 43.310 42.059 -0.046 0.000 1.224 143 L HN 0.918 nan 8.230 nan 0.000 0.416 144 G N 0.764 109.287 108.800 -0.462 0.000 2.348 144 G HA2 0.285 4.245 3.960 -0.000 0.000 0.296 144 G HA3 0.285 4.245 3.960 -0.000 0.000 0.296 144 G C -1.198 173.773 174.900 0.118 0.000 1.258 144 G CA -0.639 44.398 45.100 -0.105 0.000 0.868 144 G HN 0.201 nan 8.290 nan 0.000 0.488 145 T N 1.558 116.272 114.554 0.266 0.000 2.919 145 T HA 0.287 4.637 4.350 -0.000 0.000 0.302 145 T C 0.463 175.384 174.700 0.368 0.000 1.031 145 T CA -0.075 62.211 62.100 0.311 0.000 1.127 145 T CB 0.733 69.798 68.868 0.328 0.000 0.952 145 T HN 0.508 nan 8.240 nan 0.000 0.540 146 N N 2.871 121.788 118.700 0.361 0.000 2.469 146 N HA 0.076 4.816 4.740 -0.000 0.000 0.239 146 N C 0.657 176.343 175.510 0.293 0.000 1.053 146 N CA -0.252 52.998 53.050 0.333 0.000 0.937 146 N CB 0.232 38.926 38.487 0.344 0.000 1.163 146 N HN 0.402 nan 8.380 nan 0.000 0.509 147 N N 2.232 121.083 118.700 0.251 0.000 2.331 147 N HA -0.165 4.575 4.740 -0.000 0.000 0.180 147 N C 1.111 176.768 175.510 0.244 0.000 1.019 147 N CA 0.624 53.801 53.050 0.213 0.000 0.881 147 N CB -0.116 38.428 38.487 0.096 0.000 0.972 147 N HN 0.617 nan 8.380 nan 0.000 0.435 148 Y N 2.314 122.698 120.300 0.141 0.000 2.114 148 Y HA -0.137 4.413 4.550 0.000 0.000 0.284 148 Y C 1.920 177.928 175.900 0.180 0.000 1.143 148 Y CA 1.590 59.779 58.100 0.148 0.000 1.135 148 Y CB -0.318 38.211 38.460 0.114 0.000 0.980 148 Y HN -0.017 nan 8.280 nan 0.000 0.499 149 N N 0.507 119.470 118.700 0.439 0.000 2.149 149 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 149 N C 1.966 177.616 175.510 0.233 0.000 1.019 149 N CA 1.438 54.683 53.050 0.324 0.000 0.857 149 N CB -0.862 37.797 38.487 0.285 0.000 0.997 149 N HN 0.530 nan 8.380 nan 0.000 0.426 150 A N 0.699 123.675 122.820 0.260 0.000 1.917 150 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 150 A C 1.564 179.312 177.584 0.273 0.000 1.182 150 A CA 1.665 53.878 52.037 0.294 0.000 0.633 150 A CB -1.275 18.014 19.000 0.482 0.000 0.819 150 A HN 0.356 nan 8.150 nan 0.000 0.448 154 A N 1.255 124.046 122.820 -0.048 0.000 1.902 154 A HA 0.143 4.463 4.320 -0.000 0.000 0.217 154 A C 2.242 179.810 177.584 -0.027 0.000 1.181 154 A CA 2.237 54.134 52.037 -0.234 0.000 0.623 154 A CB -0.991 17.427 19.000 -0.970 0.000 0.818 154 A HN 0.386 nan 8.150 nan 0.000 0.443 155 A N -1.391 121.433 122.820 0.006 0.000 1.917 155 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 155 A C 2.099 179.443 177.584 -0.400 0.000 1.182 155 A CA 1.808 53.579 52.037 -0.443 0.000 0.633 155 A CB -0.829 17.813 19.000 -0.597 0.000 0.819 155 A HN 0.618 nan 8.150 nan 0.000 0.448 156 Y N -0.355 119.858 120.300 -0.146 0.000 2.263 156 Y HA 0.030 4.579 4.550 -0.000 0.000 0.292 156 Y C 1.575 177.372 175.900 -0.172 0.000 1.130 156 Y CA 1.392 59.420 58.100 -0.120 0.000 1.179 156 Y CB -0.199 38.274 38.460 0.021 0.000 0.998 156 Y HN 0.228 nan 8.280 nan 0.000 0.532 160 E N 0.540 120.618 120.200 -0.203 0.000 2.077 160 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 160 E C 1.614 178.174 176.600 -0.067 0.000 0.989 160 E CA 1.517 57.869 56.400 -0.080 0.000 0.800 160 E CB -0.131 29.549 29.700 -0.034 0.000 0.746 160 E HN 0.664 nan 8.360 nan 0.000 0.452 161 L N 0.399 121.576 121.223 -0.076 0.000 2.217 161 L HA -0.069 4.271 4.340 -0.000 0.000 0.211 161 L C 1.997 178.838 176.870 -0.048 0.000 1.107 161 L CA 0.474 55.285 54.840 -0.048 0.000 0.783 161 L CB 0.023 42.060 42.059 -0.037 0.000 0.919 161 L HN 0.184 nan 8.230 nan 0.000 0.442 162 L N -1.224 119.954 121.223 -0.075 0.000 2.667 162 L HA 0.149 4.489 4.340 -0.000 0.000 0.232 162 L C -0.198 176.638 176.870 -0.057 0.000 1.138 162 L CA -0.134 54.667 54.840 -0.064 0.000 0.921 162 L CB -0.237 41.770 42.059 -0.086 0.000 1.180 162 L HN 0.158 nan 8.230 nan 0.000 0.487 163 D N 1.256 121.625 120.400 -0.052 0.000 2.708 163 D HA -0.195 4.445 4.640 -0.000 0.000 0.236 163 D C 1.309 177.598 176.300 -0.019 0.000 1.146 163 D CA 0.995 54.979 54.000 -0.026 0.000 0.662 163 D CB -0.798 39.998 40.800 -0.008 0.000 1.059 163 D HN 0.613 nan 8.370 nan 0.000 0.428 164 G N -0.312 108.449 108.800 -0.066 0.000 2.189 164 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.267 164 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.267 164 G C 0.119 175.021 174.900 0.004 0.000 0.975 164 G CA 0.943 46.038 45.100 -0.007 0.000 0.644 164 G HN 0.758 nan 8.290 nan 0.000 0.537 165 E N -1.573 118.609 120.200 -0.031 0.000 2.429 165 E HA 0.735 5.085 4.350 -0.000 0.000 0.276 165 E C 0.078 176.657 176.600 -0.035 0.000 0.953 165 E CA -0.763 55.625 56.400 -0.021 0.000 0.787 165 E CB 2.035 31.736 29.700 0.001 0.000 1.307 165 E HN 1.733 nan 8.360 nan 0.000 0.458 166 G N 0.623 109.406 108.800 -0.028 0.000 2.340 166 G HA2 0.038 3.998 3.960 -0.000 0.000 0.527 166 G HA3 0.038 3.998 3.960 -0.000 0.000 0.527 166 G C -1.539 173.344 174.900 -0.027 0.000 1.381 166 G CA -1.005 44.081 45.100 -0.023 0.000 1.001 166 G HN 0.545 nan 8.290 nan 0.000 0.626 167 E N -0.754 119.434 120.200 -0.020 0.000 2.249 167 E HA 0.541 4.891 4.350 -0.000 0.000 0.280 167 E C 0.386 176.972 176.600 -0.023 0.000 1.016 167 E CA -0.645 55.735 56.400 -0.034 0.000 0.830 167 E CB 2.264 31.939 29.700 -0.042 0.000 1.081 167 E HN 1.067 nan 8.360 nan 0.000 0.395 168 V N -1.020 118.884 119.914 -0.017 0.000 3.001 168 V HA 0.940 5.060 4.120 -0.000 0.000 0.314 168 V C -0.661 175.450 176.094 0.028 0.000 1.099 168 V CA -0.902 61.426 62.300 0.046 0.000 0.989 168 V CB 1.709 33.618 31.823 0.144 0.000 1.040 168 V HN 0.717 nan 8.190 nan 0.000 0.434 169 A N 2.208 125.060 122.820 0.055 0.000 2.423 169 A HA 0.940 5.260 4.320 -0.000 0.000 0.304 169 A C -0.831 176.787 177.584 0.056 0.000 1.104 169 A CA -0.774 51.278 52.037 0.026 0.000 0.757 169 A CB 2.057 21.050 19.000 -0.012 0.000 1.313 169 A HN 1.445 nan 8.150 nan 0.000 0.423 170 V N 2.405 122.330 119.914 0.019 0.000 2.459 170 V HA 0.422 4.542 4.120 -0.000 0.000 0.295 170 V C -0.608 175.426 176.094 -0.100 0.000 1.029 170 V CA -0.494 61.763 62.300 -0.071 0.000 0.874 170 V CB 1.456 33.242 31.823 -0.061 0.000 0.985 170 V HN 0.657 nan 8.190 nan 0.000 0.438 171 I N 3.902 124.371 120.570 -0.168 0.000 2.355 171 I HA 0.552 4.722 4.170 -0.000 0.000 0.288 171 I C 0.218 176.200 176.117 -0.225 0.000 0.999 171 I CA 0.373 61.585 61.300 -0.147 0.000 1.163 171 I CB 1.210 39.145 38.000 -0.109 0.000 1.316 171 I HN 0.767 nan 8.210 nan 0.000 0.454 172 T N 6.318 120.757 114.554 -0.191 0.000 2.618 172 T HA 0.654 5.004 4.350 -0.000 0.000 0.286 172 T C -1.534 173.014 174.700 -0.254 0.000 1.027 172 T CA -0.351 61.608 62.100 -0.236 0.000 1.063 172 T CB 1.333 70.095 68.868 -0.176 0.000 1.440 172 T HN 0.180 nan 8.240 nan 0.000 0.505 173 L N 2.967 123.998 121.223 -0.320 0.000 2.324 173 L HA 0.466 4.806 4.340 -0.000 0.000 0.274 173 L C -1.762 175.034 176.870 -0.125 0.000 1.012 173 L CA -2.195 52.471 54.840 -0.290 0.000 0.859 173 L CB 1.304 43.064 42.059 -0.499 0.000 1.224 173 L HN 0.421 nan 8.230 nan 0.000 0.429 174 P HA -0.009 nan 4.420 nan 0.000 0.226 174 P C 0.603 177.890 177.300 -0.022 0.000 1.153 174 P CA 0.973 64.049 63.100 -0.040 0.000 0.777 174 P CB 0.415 32.094 31.700 -0.035 0.000 0.794 175 N N -1.202 117.478 118.700 -0.033 0.000 2.299 175 N HA 0.041 4.781 4.740 -0.000 0.000 0.187 175 N C 0.481 175.989 175.510 -0.003 0.000 1.099 175 N CA 0.283 53.321 53.050 -0.020 0.000 0.867 175 N CB 0.193 38.662 38.487 -0.029 0.000 0.974 175 N HN 0.357 nan 8.380 nan 0.000 0.477 176 Q N 0.823 120.634 119.800 0.019 0.000 2.256 176 Q HA 0.171 4.511 4.340 -0.000 0.000 0.254 176 Q C 0.980 177.016 176.000 0.060 0.000 0.916 176 Q CA -0.322 55.520 55.803 0.066 0.000 0.932 176 Q CB 2.303 31.141 28.738 0.167 0.000 1.207 176 Q HN 0.042 nan 8.270 nan 0.000 0.426 177 L N 3.878 125.111 121.223 0.017 0.000 2.093 177 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 177 L C 1.568 178.426 176.870 -0.019 0.000 1.085 177 L CA 1.839 56.677 54.840 -0.003 0.000 0.755 177 L CB -0.441 41.601 42.059 -0.027 0.000 0.904 177 L HN 0.796 nan 8.230 nan 0.000 0.435 178 N N -1.249 117.411 118.700 -0.067 0.000 2.188 178 N HA -0.246 4.494 4.740 -0.000 0.000 0.184 178 N C 1.688 177.027 175.510 -0.284 0.000 1.018 178 N CA 1.419 54.372 53.050 -0.162 0.000 0.858 178 N CB -0.950 37.408 38.487 -0.214 0.000 0.989 178 N HN 0.449 nan 8.380 nan 0.000 0.426 179 H N 0.617 119.624 119.070 -0.105 0.000 2.428 179 H HA 0.082 4.638 4.556 -0.000 0.000 0.296 179 H C 1.710 176.985 175.328 -0.087 0.000 1.062 179 H CA 1.061 57.019 56.048 -0.150 0.000 1.350 179 H CB 0.217 29.880 29.762 -0.166 0.000 1.403 179 H HN 0.503 nan 8.280 nan 0.000 0.533 180 Q N 0.392 120.223 119.800 0.053 0.000 2.079 180 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 180 Q C 2.093 178.132 176.000 0.065 0.000 0.974 180 Q CA 0.788 56.620 55.803 0.049 0.000 0.840 180 Q CB 0.257 29.021 28.738 0.043 0.000 0.898 180 Q HN 0.409 nan 8.270 nan 0.000 0.430 181 E N 1.018 121.256 120.200 0.064 0.000 2.047 181 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 181 E C 1.970 178.630 176.600 0.101 0.000 0.987 181 E CA 0.910 57.386 56.400 0.127 0.000 0.799 181 E CB -0.189 29.594 29.700 0.138 0.000 0.752 181 E HN 0.295 nan 8.360 nan 0.000 0.449 182 R N 0.173 120.708 120.500 0.058 0.000 2.113 182 R HA -0.140 4.200 4.340 -0.000 0.000 0.244 182 R C 2.456 178.865 176.300 0.181 0.000 1.142 182 R CA 2.128 58.296 56.100 0.114 0.000 0.953 182 R CB -0.595 29.701 30.300 -0.007 0.000 0.860 182 R HN 0.143 nan 8.270 nan 0.000 0.438 183 T N -0.251 114.369 114.554 0.110 0.000 2.857 183 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 183 T C 1.788 176.586 174.700 0.163 0.000 1.048 183 T CA 1.648 63.835 62.100 0.144 0.000 1.139 183 T CB -0.151 68.754 68.868 0.062 0.000 0.874 183 T HN 0.343 nan 8.240 nan 0.000 0.455 184 T N 1.167 115.777 114.554 0.095 0.000 2.737 184 T HA 0.008 4.358 4.350 -0.000 0.000 0.265 184 T C 2.319 176.943 174.700 -0.127 0.000 1.038 184 T CA 1.186 63.328 62.100 0.070 0.000 1.144 184 T CB -0.844 68.116 68.868 0.153 0.000 0.866 184 T HN 0.485 nan 8.240 nan 0.000 0.434 185 G N 0.833 109.363 108.800 -0.449 0.000 2.476 185 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 185 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 185 G C 1.345 176.082 174.900 -0.271 0.000 1.164 185 G CA 0.669 45.211 45.100 -0.929 0.000 0.768 185 G HN 0.432 nan 8.290 nan 0.000 0.560 186 F N 1.530 121.387 119.950 -0.155 0.000 2.031 186 F HA 0.005 4.532 4.527 -0.000 0.000 0.295 186 F C 2.816 178.578 175.800 -0.064 0.000 1.133 186 F CA 2.074 60.028 58.000 -0.078 0.000 1.188 186 F CB -0.255 38.800 39.000 0.092 0.000 0.974 186 F HN 0.036 nan 8.300 nan 0.000 0.473 187 K N 0.076 120.554 120.400 0.130 0.000 2.009 187 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 187 K C 2.011 178.585 176.600 -0.042 0.000 1.049 187 K CA 2.134 58.436 56.287 0.025 0.000 0.929 187 K CB -0.430 32.127 32.500 0.095 0.000 0.714 187 K HN 0.403 nan 8.250 nan 0.000 0.440 188 E N 0.039 120.232 120.200 -0.013 0.000 2.110 188 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 188 E C 2.023 178.613 176.600 -0.016 0.000 0.988 188 E CA 1.332 57.744 56.400 0.020 0.000 0.804 188 E CB -0.094 29.682 29.700 0.127 0.000 0.745 188 E HN 0.283 nan 8.360 nan 0.000 0.458 189 T N 1.486 115.992 114.554 -0.080 0.000 2.788 189 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 189 T C 1.923 176.541 174.700 -0.136 0.000 1.044 189 T CA 0.766 62.803 62.100 -0.106 0.000 1.139 189 T CB -0.056 68.719 68.868 -0.155 0.000 0.867 189 T HN 0.085 nan 8.240 nan 0.000 0.454 190 L N 0.360 121.475 121.223 -0.179 0.000 2.068 190 L HA 0.011 4.351 4.340 -0.000 0.000 0.204 190 L C 2.647 179.485 176.870 -0.052 0.000 1.076 190 L CA 1.199 55.970 54.840 -0.115 0.000 0.753 190 L CB -0.485 41.395 42.059 -0.299 0.000 0.910 190 L HN 0.242 nan 8.230 nan 0.000 0.439 191 E N 0.392 120.554 120.200 -0.064 0.000 2.118 191 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 191 E C 2.202 178.774 176.600 -0.046 0.000 0.992 191 E CA 1.325 57.702 56.400 -0.038 0.000 0.804 191 E CB -0.146 29.544 29.700 -0.018 0.000 0.741 191 E HN 0.509 nan 8.360 nan 0.000 0.458 192 A N 1.035 123.821 122.820 -0.057 0.000 1.878 192 A HA -0.094 4.226 4.320 -0.000 0.000 0.213 192 A C 1.812 179.305 177.584 -0.152 0.000 1.192 192 A CA 0.935 52.929 52.037 -0.071 0.000 0.619 192 A CB 0.083 19.063 19.000 -0.034 0.000 0.837 192 A HN 0.019 nan 8.150 nan 0.000 0.446 193 E N -1.682 118.361 120.200 -0.262 0.000 2.489 193 E HA 0.201 4.551 4.350 -0.000 0.000 0.204 193 E C -0.987 175.059 176.600 -0.925 0.000 1.006 193 E CA 0.167 56.208 56.400 -0.600 0.000 0.936 193 E CB 0.400 29.595 29.700 -0.843 0.000 1.002 193 E HN 0.550 nan 8.360 nan 0.000 0.488 194 F N 0.621 120.481 119.950 -0.150 0.000 2.872 194 F HA 0.303 4.830 4.527 -0.000 0.000 0.365 194 F C -2.041 173.691 175.800 -0.113 0.000 1.296 194 F CA -1.901 56.016 58.000 -0.139 0.000 1.199 194 F CB 1.800 40.683 39.000 -0.195 0.000 1.687 194 F HN -0.171 nan 8.300 nan 0.000 0.604 195 P HA -0.011 nan 4.420 nan 0.000 0.233 195 P C 1.321 178.630 177.300 0.015 0.000 1.167 195 P CA 0.731 63.833 63.100 0.004 0.000 0.770 195 P CB 0.420 32.109 31.700 -0.018 0.000 0.837 196 A N -0.942 121.901 122.820 0.038 0.000 2.178 196 A HA 0.139 4.459 4.320 -0.000 0.000 0.211 196 A C 0.983 178.572 177.584 0.009 0.000 1.157 196 A CA 0.160 52.212 52.037 0.024 0.000 0.780 196 A CB -0.671 18.347 19.000 0.031 0.000 0.828 196 A HN 0.119 nan 8.150 nan 0.000 0.476 197 I N 0.504 121.079 120.570 0.008 0.000 2.353 197 I HA 0.246 4.416 4.170 -0.000 0.000 0.293 197 I C 0.042 176.132 176.117 -0.044 0.000 0.992 197 I CA -0.158 61.116 61.300 -0.043 0.000 1.268 197 I CB 1.387 39.318 38.000 -0.115 0.000 1.387 197 I HN 0.187 nan 8.210 nan 0.000 0.478 198 E N 5.642 125.815 120.200 -0.045 0.000 2.199 198 E HA 0.354 4.704 4.350 -0.000 0.000 0.265 198 E C -1.349 175.222 176.600 -0.048 0.000 0.882 198 E CA -0.753 55.621 56.400 -0.043 0.000 0.759 198 E CB 2.338 32.017 29.700 -0.034 0.000 1.148 198 E HN 0.295 nan 8.360 nan 0.000 0.412 199 V N 6.841 126.733 119.914 -0.035 0.000 2.387 199 V HA 0.040 4.160 4.120 -0.000 0.000 0.260 199 V C 1.109 177.166 176.094 -0.061 0.000 1.054 199 V CA 0.026 62.320 62.300 -0.009 0.000 0.967 199 V CB 0.394 32.247 31.823 0.050 0.000 1.036 199 V HN 0.691 nan 8.190 nan 0.000 0.481 200 I N 3.122 123.603 120.570 -0.150 0.000 3.645 200 I HA 0.403 4.573 4.170 -0.000 0.000 0.300 200 I C 0.918 176.848 176.117 -0.312 0.000 1.260 200 I CA 0.596 61.718 61.300 -0.297 0.000 1.365 200 I CB -0.338 37.310 38.000 -0.587 0.000 1.077 200 I HN 0.646 nan 8.210 nan 0.000 0.439 201 A N 0.772 123.478 122.820 -0.190 0.000 2.577 201 A HA 0.675 4.995 4.320 -0.000 0.000 0.297 201 A C -1.207 176.367 177.584 -0.016 0.000 1.060 201 A CA -0.385 51.605 52.037 -0.077 0.000 0.697 201 A CB 1.645 20.616 19.000 -0.047 0.000 1.281 201 A HN -0.157 nan 8.150 nan 0.000 0.402 202 V N 2.476 122.396 119.914 0.010 0.000 2.444 202 V HA 0.654 4.774 4.120 -0.000 0.000 0.294 202 V C -0.575 175.524 176.094 0.008 0.000 1.022 202 V CA -0.565 61.741 62.300 0.010 0.000 0.850 202 V CB 1.412 33.248 31.823 0.020 0.000 0.992 202 V HN 0.895 nan 8.190 nan 0.000 0.426 203 E N 1.820 122.017 120.200 -0.004 0.000 2.392 203 E HA 0.387 4.737 4.350 -0.000 0.000 0.269 203 E C -1.330 175.261 176.600 -0.015 0.000 0.924 203 E CA -0.827 55.577 56.400 0.008 0.000 0.784 203 E CB 2.640 32.358 29.700 0.029 0.000 1.292 203 E HN 0.682 nan 8.360 nan 0.000 0.447 204 D N 0.147 120.550 120.400 0.004 0.000 2.339 204 D HA 0.238 4.878 4.640 -0.000 0.000 0.241 204 D C 0.755 177.075 176.300 0.032 0.000 1.183 204 D CA -0.228 53.760 54.000 -0.020 0.000 0.859 204 D CB 0.797 41.580 40.800 -0.029 0.000 1.067 204 D HN 0.560 nan 8.370 nan 0.000 0.484 205 G N 3.331 112.119 108.800 -0.021 0.000 2.985 205 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.209 205 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.209 205 G C 0.786 175.685 174.900 -0.002 0.000 1.165 205 G CA -0.347 44.779 45.100 0.043 0.000 0.776 205 G HN 0.590 nan 8.290 nan 0.000 0.541 206 R N -0.918 119.500 120.500 -0.137 0.000 3.932 206 R HA -0.231 4.109 4.340 -0.000 0.000 0.318 206 R C 1.598 177.779 176.300 -0.198 0.000 1.219 206 R CA 1.038 57.001 56.100 -0.229 0.000 0.889 206 R CB -2.189 27.866 30.300 -0.407 0.000 1.309 206 R HN 1.278 nan 8.270 nan 0.000 0.537 207 G N 0.498 109.186 108.800 -0.188 0.000 2.168 207 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 207 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 207 G C -0.291 174.535 174.900 -0.123 0.000 0.997 207 G CA 0.731 45.718 45.100 -0.188 0.000 0.708 207 G HN 0.578 nan 8.290 nan 0.000 0.520 208 D N -1.240 119.114 120.400 -0.076 0.000 2.620 208 D HA 0.664 5.304 4.640 -0.000 0.000 0.252 208 D C 1.312 177.620 176.300 0.014 0.000 1.207 208 D CA 0.143 54.126 54.000 -0.028 0.000 0.884 208 D CB 1.089 41.878 40.800 -0.019 0.000 1.262 208 D HN -0.107 nan 8.370 nan 0.000 0.552 209 S N 2.694 118.395 115.700 0.001 0.000 2.370 209 S HA -0.121 4.349 4.470 -0.000 0.000 0.226 209 S C 1.827 176.432 174.600 0.008 0.000 1.033 209 S CA 0.546 58.747 58.200 0.003 0.000 1.011 209 S CB -0.174 63.026 63.200 -0.000 0.000 0.852 209 S HN 0.599 nan 8.310 nan 0.000 0.457 210 L N 0.695 121.927 121.223 0.015 0.000 2.083 210 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 210 L C 2.611 179.480 176.870 -0.003 0.000 1.083 210 L CA 1.527 56.369 54.840 0.003 0.000 0.752 210 L CB -0.472 41.591 42.059 0.007 0.000 0.899 210 L HN 0.497 nan 8.230 nan 0.000 0.433 211 H N -0.886 118.162 119.070 -0.036 0.000 2.357 211 H HA -0.116 4.440 4.556 -0.000 0.000 0.301 211 H C 2.271 177.581 175.328 -0.031 0.000 1.082 211 H CA 1.715 57.741 56.048 -0.036 0.000 1.342 211 H CB 0.451 30.186 29.762 -0.047 0.000 1.389 211 H HN 0.261 nan 8.280 nan 0.000 0.511 212 S N 0.203 115.911 115.700 0.012 0.000 2.402 212 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 212 S C 2.155 176.730 174.600 -0.042 0.000 1.021 212 S CA 0.787 58.978 58.200 -0.014 0.000 0.974 212 S CB 0.037 63.235 63.200 -0.003 0.000 0.800 212 S HN 0.423 nan 8.310 nan 0.000 0.484 213 R N 1.352 121.828 120.500 -0.040 0.000 2.073 213 R HA -0.003 4.337 4.340 -0.000 0.000 0.234 213 R C 2.394 178.675 176.300 -0.033 0.000 1.134 213 R CA 1.237 57.322 56.100 -0.025 0.000 0.952 213 R CB -0.084 30.201 30.300 -0.025 0.000 0.850 213 R HN 0.274 nan 8.270 nan 0.000 0.433 214 R N -0.267 120.168 120.500 -0.109 0.000 2.081 214 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 214 R C 2.326 178.578 176.300 -0.079 0.000 1.131 214 R CA 1.606 57.630 56.100 -0.127 0.000 0.960 214 R CB -0.499 29.672 30.300 -0.215 0.000 0.856 214 R HN 0.104 nan 8.270 nan 0.000 0.436 215 V N 1.286 121.106 119.914 -0.156 0.000 2.261 215 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 215 V C 2.524 178.618 176.094 0.001 0.000 1.047 215 V CA 2.050 64.300 62.300 -0.083 0.000 1.015 215 V CB -0.815 30.957 31.823 -0.084 0.000 0.642 215 V HN 0.447 nan 8.190 nan 0.000 0.446 216 A N -0.748 122.078 122.820 0.010 0.000 1.917 216 A HA -0.342 3.978 4.320 -0.000 0.000 0.219 216 A C 2.263 179.880 177.584 0.055 0.000 1.182 216 A CA 2.335 54.392 52.037 0.034 0.000 0.633 216 A CB -0.953 18.064 19.000 0.029 0.000 0.819 216 A HN 0.756 nan 8.150 nan 0.000 0.448 217 H N -0.679 118.376 119.070 -0.026 0.000 2.326 217 H HA -0.153 4.403 4.556 -0.000 0.000 0.301 217 H C 2.188 177.504 175.328 -0.020 0.000 1.081 217 H CA 2.156 58.191 56.048 -0.022 0.000 1.334 217 H CB -0.174 29.567 29.762 -0.035 0.000 1.385 217 H HN 0.554 nan 8.280 nan 0.000 0.504 218 Q N 0.249 120.106 119.800 0.095 0.000 2.124 218 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 218 Q C 2.334 178.315 176.000 -0.032 0.000 0.977 218 Q CA 1.168 56.986 55.803 0.025 0.000 0.850 218 Q CB -0.177 28.585 28.738 0.041 0.000 0.901 218 Q HN 0.326 nan 8.270 nan 0.000 0.429 219 L N -0.142 121.097 121.223 0.028 0.000 2.046 219 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 219 L C 2.092 179.019 176.870 0.095 0.000 1.077 219 L CA 1.535 56.448 54.840 0.122 0.000 0.747 219 L CB -0.883 41.267 42.059 0.152 0.000 0.896 219 L HN 0.328 nan 8.230 nan 0.000 0.432 220 L N -1.120 120.097 121.223 -0.009 0.000 2.191 220 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 220 L C 2.382 179.186 176.870 -0.110 0.000 1.103 220 L CA 0.977 55.787 54.840 -0.050 0.000 0.769 220 L CB -0.429 41.572 42.059 -0.097 0.000 0.908 220 L HN 0.373 nan 8.230 nan 0.000 0.438 221 E N -0.122 119.967 120.200 -0.184 0.000 2.046 221 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 221 E C 1.584 178.077 176.600 -0.178 0.000 0.982 221 E CA 1.081 57.374 56.400 -0.178 0.000 0.800 221 E CB -0.023 29.568 29.700 -0.182 0.000 0.756 221 E HN 0.430 nan 8.360 nan 0.000 0.449 222 D N -0.289 119.957 120.400 -0.256 0.000 2.224 222 D HA -0.074 4.566 4.640 -0.000 0.000 0.205 222 D C -0.104 175.795 176.300 -0.668 0.000 0.965 222 D CA 1.053 54.752 54.000 -0.501 0.000 0.852 222 D CB 0.112 40.494 40.800 -0.697 0.000 0.947 222 D HN 0.209 nan 8.370 nan 0.000 0.494 223 Y N -0.624 119.659 120.300 -0.028 0.000 2.686 223 Y HA 0.266 4.816 4.550 -0.000 0.000 0.331 223 Y C -1.678 174.208 175.900 -0.023 0.000 0.996 223 Y CA -2.008 56.081 58.100 -0.018 0.000 1.293 223 Y CB 1.894 40.348 38.460 -0.009 0.000 1.092 223 Y HN -0.145 nan 8.280 nan 0.000 0.524 224 P HA -0.173 nan 4.420 nan 0.000 0.216 224 P C 0.190 177.520 177.300 0.048 0.000 1.153 224 P CA 1.697 64.818 63.100 0.034 0.000 0.858 224 P CB 0.291 32.002 31.700 0.018 0.000 0.789 225 N N -1.087 117.655 118.700 0.070 0.000 2.268 225 N HA 0.086 4.826 4.740 -0.000 0.000 0.204 225 N C -0.068 175.471 175.510 0.048 0.000 1.124 225 N CA -0.551 52.528 53.050 0.049 0.000 0.838 225 N CB -0.125 38.387 38.487 0.041 0.000 0.994 225 N HN 0.032 nan 8.380 nan 0.000 0.489 226 L N 1.402 122.669 121.223 0.073 0.000 2.628 226 L HA -0.046 4.294 4.340 -0.000 0.000 0.274 226 L C 0.980 177.867 176.870 0.030 0.000 1.209 226 L CA 0.319 55.189 54.840 0.050 0.000 0.930 226 L CB 0.567 42.675 42.059 0.082 0.000 1.183 226 L HN 0.062 nan 8.230 nan 0.000 0.492 227 A N 3.730 126.560 122.820 0.018 0.000 2.108 227 A HA 0.617 4.937 4.320 -0.000 0.000 0.206 227 A C 0.821 178.416 177.584 0.019 0.000 1.212 227 A CA 0.653 52.698 52.037 0.013 0.000 0.843 227 A CB -0.088 18.913 19.000 0.002 0.000 0.902 227 A HN 0.829 nan 8.150 nan 0.000 0.477 228 G N -0.683 108.136 108.800 0.031 0.000 2.733 228 G HA2 0.559 4.519 3.960 -0.000 0.000 0.297 228 G HA3 0.559 4.519 3.960 -0.000 0.000 0.297 228 G C -1.435 173.509 174.900 0.074 0.000 1.422 228 G CA -0.427 44.704 45.100 0.051 0.000 0.942 228 G HN 0.110 nan 8.290 nan 0.000 0.510 229 I N 1.280 121.897 120.570 0.079 0.000 2.499 229 I HA 0.359 4.529 4.170 -0.000 0.000 0.288 229 I C -1.357 174.828 176.117 0.113 0.000 1.048 229 I CA -0.778 60.568 61.300 0.078 0.000 1.062 229 I CB 2.426 40.451 38.000 0.041 0.000 1.238 229 I HN 0.410 nan 8.210 nan 0.000 0.426 230 F N 6.837 126.693 119.950 -0.156 0.000 2.385 230 F HA 0.714 5.241 4.527 -0.000 0.000 0.360 230 F C -0.003 175.673 175.800 -0.206 0.000 1.122 230 F CA -1.302 56.521 58.000 -0.295 0.000 1.090 230 F CB 1.031 39.514 39.000 -0.862 0.000 1.150 230 F HN 0.448 nan 8.300 nan 0.000 0.472 231 A N 4.114 126.766 122.820 -0.280 0.000 2.260 231 A HA 0.423 4.743 4.320 -0.000 0.000 0.308 231 A C 0.944 178.134 177.584 -0.656 0.000 1.254 231 A CA 0.140 51.940 52.037 -0.395 0.000 0.874 231 A CB 0.009 18.924 19.000 -0.142 0.000 1.153 231 A HN 0.908 nan 8.150 nan 0.000 0.527 232 T N -0.586 113.510 114.554 -0.764 0.000 3.118 232 T HA 0.074 4.424 4.350 -0.000 0.000 0.260 232 T C 0.419 174.974 174.700 -0.242 0.000 1.139 232 T CA 0.839 62.578 62.100 -0.601 0.000 1.085 232 T CB 0.016 68.628 68.868 -0.427 0.000 0.934 232 T HN 0.605 nan 8.240 nan 0.000 0.518 233 E N -0.271 119.833 120.200 -0.160 0.000 2.293 233 E HA 0.640 4.990 4.350 -0.000 0.000 0.270 233 E C 0.636 177.211 176.600 -0.041 0.000 0.879 233 E CA -0.300 56.047 56.400 -0.090 0.000 0.756 233 E CB 2.141 31.676 29.700 -0.276 0.000 1.208 233 E HN 0.075 nan 8.360 nan 0.000 0.428 234 A N 4.515 127.335 122.820 0.000 0.000 1.902 234 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 234 A C 1.552 179.130 177.584 -0.010 0.000 1.181 234 A CA 1.377 53.426 52.037 0.020 0.000 0.623 234 A CB -0.301 18.715 19.000 0.027 0.000 0.818 234 A HN 0.700 nan 8.150 nan 0.000 0.443 235 N N -0.070 118.608 118.700 -0.037 0.000 2.188 235 N HA -0.116 4.623 4.740 -0.000 0.000 0.184 235 N C 1.897 177.384 175.510 -0.038 0.000 1.018 235 N CA 1.235 54.263 53.050 -0.036 0.000 0.858 235 N CB -0.419 38.036 38.487 -0.053 0.000 0.989 235 N HN 0.496 nan 8.380 nan 0.000 0.426 236 G N 0.617 109.380 108.800 -0.062 0.000 2.440 236 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 236 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 236 G C 1.545 176.420 174.900 -0.041 0.000 1.154 236 G CA 1.160 46.222 45.100 -0.063 0.000 0.767 236 G HN 0.404 nan 8.290 nan 0.000 0.552 237 G N -0.005 108.777 108.800 -0.030 0.000 2.403 237 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.216 237 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.216 237 G C 1.739 176.640 174.900 0.001 0.000 1.154 237 G CA 0.957 46.052 45.100 -0.008 0.000 0.784 237 G HN 0.311 nan 8.290 nan 0.000 0.538 238 V N 1.374 121.288 119.914 0.000 0.000 2.343 238 V HA -0.061 4.059 4.120 -0.000 0.000 0.247 238 V C 3.058 179.154 176.094 0.003 0.000 1.051 238 V CA 2.159 64.462 62.300 0.005 0.000 1.036 238 V CB -0.692 31.134 31.823 0.005 0.000 0.654 238 V HN 0.431 nan 8.190 nan 0.000 0.451 239 G N -0.869 107.929 108.800 -0.003 0.000 2.403 239 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.216 239 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.216 239 G C 1.639 176.540 174.900 0.002 0.000 1.154 239 G CA 1.026 46.124 45.100 -0.003 0.000 0.784 239 G HN 0.382 nan 8.290 nan 0.000 0.538 240 V N 1.542 121.457 119.914 0.001 0.000 2.358 240 V HA -0.046 4.074 4.120 -0.000 0.000 0.246 240 V C 3.122 179.225 176.094 0.016 0.000 1.047 240 V CA 1.935 64.240 62.300 0.008 0.000 1.035 240 V CB -0.929 30.896 31.823 0.003 0.000 0.658 240 V HN 0.414 nan 8.190 nan 0.000 0.452 241 G N -0.258 108.551 108.800 0.014 0.000 2.418 241 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 241 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 241 G C 1.237 176.148 174.900 0.019 0.000 1.158 241 G CA 1.035 46.145 45.100 0.018 0.000 0.771 241 G HN 0.498 nan 8.290 nan 0.000 0.545 242 D N 0.964 121.374 120.400 0.016 0.000 2.144 242 D HA -0.008 4.632 4.640 -0.000 0.000 0.200 242 D C 2.802 179.116 176.300 0.023 0.000 0.978 242 D CA 1.131 55.141 54.000 0.016 0.000 0.833 242 D CB -0.406 40.399 40.800 0.009 0.000 0.961 242 D HN 0.309 nan 8.370 nan 0.000 0.470 243 A N 0.606 123.444 122.820 0.030 0.000 1.902 243 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 243 A C 2.529 180.144 177.584 0.052 0.000 1.181 243 A CA 1.178 53.248 52.037 0.054 0.000 0.623 243 A CB -0.716 18.324 19.000 0.067 0.000 0.818 243 A HN 0.141 nan 8.150 nan 0.000 0.443 244 V N 1.240 121.175 119.914 0.035 0.000 2.307 244 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 244 V C 2.751 178.860 176.094 0.026 0.000 1.045 244 V CA 2.287 64.604 62.300 0.028 0.000 1.024 244 V CB -0.924 30.913 31.823 0.023 0.000 0.651 244 V HN 0.828 nan 8.190 nan 0.000 0.449 245 R N 0.594 121.108 120.500 0.024 0.000 2.115 245 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 245 R C 2.038 178.352 176.300 0.023 0.000 1.111 245 R CA 1.505 57.618 56.100 0.021 0.000 0.976 245 R CB -0.602 29.710 30.300 0.019 0.000 0.870 245 R HN 0.411 nan 8.270 nan 0.000 0.445 246 L N 0.958 122.198 121.223 0.029 0.000 2.465 246 L HA 0.016 4.356 4.340 -0.000 0.000 0.224 246 L C 2.057 178.951 176.870 0.041 0.000 1.145 246 L CA 1.053 55.912 54.840 0.031 0.000 0.834 246 L CB -0.189 41.887 42.059 0.028 0.000 0.944 246 L HN 0.383 nan 8.230 nan 0.000 0.451 247 E N -0.291 119.935 120.200 0.043 0.000 2.476 247 E HA 0.016 4.366 4.350 -0.000 0.000 0.196 247 E C 0.287 176.901 176.600 0.023 0.000 1.029 247 E CA 0.086 56.511 56.400 0.040 0.000 0.896 247 E CB 0.425 30.150 29.700 0.041 0.000 1.012 247 E HN 0.225 nan 8.360 nan 0.000 0.475 248 S N 0.320 116.032 115.700 0.020 0.000 3.641 248 S HA -0.203 4.267 4.470 -0.000 0.000 0.346 248 S C 0.495 175.103 174.600 0.013 0.000 1.074 248 S CA 0.904 59.113 58.200 0.015 0.000 1.026 248 S CB -1.210 61.998 63.200 0.013 0.000 0.908 248 S HN 0.482 nan 8.310 nan 0.000 0.479 249 R N -0.155 120.354 120.500 0.014 0.000 2.577 249 R HA 0.405 4.745 4.340 -0.000 0.000 0.344 249 R C 0.630 176.937 176.300 0.012 0.000 1.037 249 R CA 0.358 56.465 56.100 0.011 0.000 1.102 249 R CB 0.756 31.062 30.300 0.010 0.000 1.313 249 R HN 0.454 nan 8.270 nan 0.000 0.561 250 A N 0.740 123.568 122.820 0.013 0.000 2.425 250 A HA 0.415 4.735 4.320 -0.000 0.000 0.249 250 A C 0.688 178.279 177.584 0.011 0.000 1.084 250 A CA -0.060 51.985 52.037 0.013 0.000 0.781 250 A CB 0.450 19.459 19.000 0.014 0.000 1.019 250 A HN 0.316 nan 8.150 nan 0.000 0.490 251 G N 0.948 109.754 108.800 0.010 0.000 2.770 251 G HA2 0.353 4.313 3.960 -0.000 0.000 0.307 251 G HA3 0.353 4.313 3.960 -0.000 0.000 0.307 251 G C 0.435 175.340 174.900 0.009 0.000 0.863 251 G CA 0.047 45.153 45.100 0.010 0.000 1.595 251 G HN 0.926 nan 8.290 nan 0.000 0.496 252 E N 1.916 122.122 120.200 0.009 0.000 2.166 252 E HA 0.027 4.377 4.350 -0.000 0.000 0.192 252 E C 0.378 176.984 176.600 0.009 0.000 0.967 252 E CA 0.215 56.620 56.400 0.008 0.000 0.840 252 E CB 0.175 29.880 29.700 0.007 0.000 0.795 252 E HN 0.282 nan 8.360 nan 0.000 0.470 253 I N 3.032 123.610 120.570 0.012 0.000 2.315 253 I HA 0.166 4.336 4.170 -0.000 0.000 0.291 253 I C -0.107 176.021 176.117 0.018 0.000 1.006 253 I CA -0.383 60.926 61.300 0.016 0.000 1.265 253 I CB 1.313 39.325 38.000 0.019 0.000 1.387 253 I HN 0.073 nan 8.210 nan 0.000 0.475 254 Q N 6.476 126.288 119.800 0.019 0.000 2.286 254 Q HA 0.517 4.857 4.340 -0.000 0.000 0.257 254 Q C -0.481 175.540 176.000 0.035 0.000 0.941 254 Q CA -0.099 55.716 55.803 0.020 0.000 0.912 254 Q CB 2.099 30.844 28.738 0.011 0.000 1.192 254 Q HN 0.480 nan 8.270 nan 0.000 0.410 255 I N 3.656 124.247 120.570 0.034 0.000 2.466 255 I HA 0.445 4.615 4.170 -0.000 0.000 0.289 255 I C -0.322 175.831 176.117 0.060 0.000 1.026 255 I CA -0.602 60.728 61.300 0.050 0.000 1.078 255 I CB 1.625 39.648 38.000 0.038 0.000 1.249 255 I HN 0.366 nan 8.210 nan 0.000 0.429 256 I N 4.744 125.382 120.570 0.113 0.000 2.406 256 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 256 I C 0.098 176.365 176.117 0.251 0.000 0.999 256 I CA -0.061 61.327 61.300 0.145 0.000 1.124 256 I CB 2.059 40.106 38.000 0.080 0.000 1.289 256 I HN 0.558 nan 8.210 nan 0.000 0.441 257 S N 5.011 120.804 115.700 0.156 0.000 2.837 257 S HA 0.687 5.157 4.470 -0.000 0.000 0.314 257 S C -1.255 173.455 174.600 0.184 0.000 1.098 257 S CA -0.381 57.913 58.200 0.158 0.000 0.903 257 S CB 1.291 64.534 63.200 0.071 0.000 1.310 257 S HN 0.354 nan 8.310 nan 0.000 0.581 258 F N 1.327 121.296 119.950 0.032 0.000 2.576 258 F HA 0.481 5.008 4.527 0.000 0.000 0.313 258 F C -0.338 175.470 175.800 0.013 0.000 1.078 258 F CA 0.011 58.037 58.000 0.043 0.000 0.921 258 F CB 1.458 40.473 39.000 0.025 0.000 1.232 258 F HN 0.730 nan 8.300 nan 0.000 0.459 259 D N 0.228 120.689 120.400 0.101 0.000 9.948 259 D HA -0.173 4.467 4.640 -0.000 0.000 0.354 259 D C -0.173 176.150 176.300 0.038 0.000 2.964 259 D CA 1.139 55.227 54.000 0.146 0.000 2.324 259 D CB -0.427 40.511 40.800 0.230 0.000 1.175 259 D HN 0.639 nan 8.370 nan 0.000 1.063 260 T N -2.267 112.323 114.554 0.060 0.000 3.448 260 T HA 0.253 4.603 4.350 -0.000 0.000 0.271 260 T C -0.184 174.507 174.700 -0.016 0.000 1.002 260 T CA -0.693 61.400 62.100 -0.012 0.000 0.995 260 T CB 0.109 68.989 68.868 0.020 0.000 1.153 260 T HN 0.235 nan 8.240 nan 0.000 0.510 261 D N 1.895 122.298 120.400 0.006 0.000 2.382 261 D HA 0.058 4.698 4.640 -0.000 0.000 0.240 261 D C 1.218 177.503 176.300 -0.025 0.000 1.146 261 D CA -0.188 53.817 54.000 0.009 0.000 0.897 261 D CB 1.651 42.464 40.800 0.021 0.000 1.197 261 D HN 0.315 nan 8.370 nan 0.000 0.432 262 K N 1.494 121.897 120.400 0.005 0.000 2.074 262 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 262 K C 1.836 178.464 176.600 0.047 0.000 1.048 262 K CA 1.734 58.042 56.287 0.035 0.000 0.926 262 K CB -0.382 32.189 32.500 0.118 0.000 0.713 262 K HN 0.540 nan 8.250 nan 0.000 0.444 263 G N -0.311 108.513 108.800 0.039 0.000 2.422 263 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 263 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 263 G C 1.370 176.283 174.900 0.022 0.000 1.146 263 G CA 1.279 46.402 45.100 0.038 0.000 0.769 263 G HN 0.361 nan 8.290 nan 0.000 0.547 264 T N 1.405 115.959 114.554 -0.000 0.000 2.737 264 T HA -0.007 4.343 4.350 -0.000 0.000 0.265 264 T C 2.428 177.107 174.700 -0.035 0.000 1.038 264 T CA 0.849 62.941 62.100 -0.014 0.000 1.144 264 T CB -0.192 68.665 68.868 -0.019 0.000 0.866 264 T HN 0.152 nan 8.240 nan 0.000 0.434 265 L N 0.896 122.064 121.223 -0.091 0.000 2.056 265 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 265 L C 2.507 179.394 176.870 0.028 0.000 1.078 265 L CA 1.134 55.878 54.840 -0.161 0.000 0.749 265 L CB -0.689 41.005 42.059 -0.609 0.000 0.901 265 L HN 0.163 nan 8.230 nan 0.000 0.433 266 D N 0.510 120.977 120.400 0.112 0.000 2.092 266 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 266 D C 2.413 178.763 176.300 0.083 0.000 0.994 266 D CA 1.225 55.316 54.000 0.151 0.000 0.828 266 D CB -0.338 40.539 40.800 0.129 0.000 0.963 266 D HN 0.234 nan 8.370 nan 0.000 0.450 267 L N 0.422 121.675 121.223 0.050 0.000 2.081 267 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 267 L C 2.534 179.422 176.870 0.030 0.000 1.080 267 L CA 0.730 55.590 54.840 0.034 0.000 0.754 267 L CB -0.418 41.655 42.059 0.023 0.000 0.893 267 L HN -0.021 nan 8.230 nan 0.000 0.433 268 V N -0.336 119.593 119.914 0.024 0.000 2.379 268 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 268 V C 2.138 178.256 176.094 0.039 0.000 1.044 268 V CA 2.021 64.332 62.300 0.017 0.000 1.036 268 V CB -0.421 31.396 31.823 -0.010 0.000 0.664 268 V HN 0.443 nan 8.190 nan 0.000 0.453 269 D N 0.201 120.644 120.400 0.071 0.000 2.218 269 D HA -0.168 4.472 4.640 -0.000 0.000 0.204 269 D C 1.941 178.273 176.300 0.053 0.000 0.976 269 D CA 1.049 55.100 54.000 0.085 0.000 0.853 269 D CB -0.030 40.860 40.800 0.150 0.000 0.939 269 D HN 0.541 nan 8.370 nan 0.000 0.481 270 E N -1.230 118.999 120.200 0.048 0.000 2.489 270 E HA 0.227 4.577 4.350 -0.000 0.000 0.193 270 E C 1.215 177.830 176.600 0.025 0.000 1.057 270 E CA 0.354 56.773 56.400 0.033 0.000 0.866 270 E CB 0.300 30.020 29.700 0.033 0.000 0.916 270 E HN 0.337 nan 8.360 nan 0.000 0.500 271 G N 1.010 109.825 108.800 0.024 0.000 2.148 271 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.254 271 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.254 271 G C 0.776 175.686 174.900 0.017 0.000 0.981 271 G CA 0.533 45.644 45.100 0.019 0.000 0.670 271 G HN 0.317 nan 8.290 nan 0.000 0.528 272 I N -0.047 120.535 120.570 0.019 0.000 2.364 272 I HA 0.263 4.433 4.170 -0.000 0.000 0.241 272 I C 1.550 177.677 176.117 0.017 0.000 1.082 272 I CA 0.493 61.804 61.300 0.018 0.000 1.401 272 I CB -0.046 37.966 38.000 0.020 0.000 1.126 272 I HN 0.096 nan 8.210 nan 0.000 0.429 273 I N 1.119 121.698 120.570 0.016 0.000 2.371 273 I HA 0.035 4.205 4.170 -0.000 0.000 0.290 273 I C 1.148 177.270 176.117 0.008 0.000 1.028 273 I CA 0.039 61.347 61.300 0.014 0.000 1.345 273 I CB 1.605 39.612 38.000 0.011 0.000 1.407 273 I HN 0.128 nan 8.210 nan 0.000 0.501 274 S N 4.734 120.439 115.700 0.009 0.000 2.387 274 S HA 0.147 4.617 4.470 -0.000 0.000 0.226 274 S C 0.612 175.204 174.600 -0.012 0.000 1.026 274 S CA 0.524 58.725 58.200 0.001 0.000 0.972 274 S CB 0.099 63.300 63.200 0.003 0.000 0.814 274 S HN 0.800 nan 8.310 nan 0.000 0.477 275 A N -0.019 122.790 122.820 -0.018 0.000 2.612 275 A HA 0.686 5.006 4.320 -0.000 0.000 0.293 275 A C -0.761 176.789 177.584 -0.057 0.000 1.075 275 A CA -0.515 51.492 52.037 -0.049 0.000 0.680 275 A CB 1.464 20.429 19.000 -0.058 0.000 1.279 275 A HN 0.000 nan 8.150 nan 0.000 0.411 276 T N 0.999 115.485 114.554 -0.113 0.000 2.912 276 T HA 0.596 4.946 4.350 -0.000 0.000 0.299 276 T C -1.282 173.264 174.700 -0.256 0.000 1.052 276 T CA -0.458 61.555 62.100 -0.146 0.000 0.996 276 T CB 0.635 69.430 68.868 -0.123 0.000 1.070 276 T HN 0.562 nan 8.240 nan 0.000 0.465 277 L N 3.800 124.779 121.223 -0.407 0.000 2.260 277 L HA 0.597 4.937 4.340 -0.000 0.000 0.289 277 L C 0.574 177.143 176.870 -0.502 0.000 1.057 277 L CA -0.892 53.610 54.840 -0.563 0.000 0.811 277 L CB 0.963 42.455 42.059 -0.945 0.000 1.184 277 L HN 0.753 nan 8.230 nan 0.000 0.429 278 A N 4.883 127.523 122.820 -0.300 0.000 2.276 278 A HA 0.466 4.786 4.320 -0.000 0.000 0.300 278 A C -0.047 177.537 177.584 -0.001 0.000 1.235 278 A CA -0.475 51.478 52.037 -0.139 0.000 0.867 278 A CB 0.508 19.377 19.000 -0.219 0.000 1.137 278 A HN 0.761 nan 8.150 nan 0.000 0.527 279 Q N 1.039 120.918 119.800 0.133 0.000 2.256 279 Q HA 0.456 4.796 4.340 -0.000 0.000 0.232 279 Q C 0.654 176.770 176.000 0.192 0.000 0.965 279 Q CA -0.133 55.802 55.803 0.220 0.000 0.908 279 Q CB 1.100 30.065 28.738 0.379 0.000 1.209 279 Q HN 0.798 nan 8.270 nan 0.000 0.489 280 G N 0.449 109.365 108.800 0.195 0.000 3.506 280 G HA2 0.090 4.050 3.960 -0.000 0.000 0.268 280 G HA3 0.090 4.050 3.960 -0.000 0.000 0.268 280 G C 0.898 175.919 174.900 0.201 0.000 0.959 280 G CA -0.286 44.931 45.100 0.195 0.000 1.823 280 G HN 0.715 nan 8.290 nan 0.000 0.615 281 T N -2.227 112.420 114.554 0.156 0.000 2.777 281 T HA -0.221 4.129 4.350 -0.000 0.000 0.266 281 T C 1.882 176.653 174.700 0.118 0.000 1.040 281 T CA 0.905 63.050 62.100 0.076 0.000 1.141 281 T CB -0.305 68.490 68.868 -0.122 0.000 0.868 281 T HN 0.496 nan 8.240 nan 0.000 0.444 282 W N 2.968 124.274 121.300 0.010 0.000 2.338 282 W HA -0.012 4.648 4.660 0.000 0.000 0.304 282 W C 0.784 177.337 176.519 0.056 0.000 1.212 282 W CA 0.912 58.264 57.345 0.011 0.000 1.264 282 W CB -0.424 29.023 29.460 -0.021 0.000 1.142 282 W HN 0.079 nan 8.180 nan 0.000 0.512 286 Y N 0.833 120.685 120.300 -0.747 0.000 2.163 286 Y HA 0.022 4.572 4.550 -0.000 0.000 0.288 286 Y C 2.368 177.813 175.900 -0.758 0.000 1.136 286 Y CA 2.245 59.740 58.100 -1.008 0.000 1.147 286 Y CB -0.059 37.304 38.460 -1.828 0.000 0.987 286 Y HN 0.326 nan 8.280 nan 0.000 0.509 287 W N -0.585 120.546 121.300 -0.281 0.000 2.476 287 W HA -0.063 4.597 4.660 -0.000 0.000 0.281 287 W C 2.666 178.928 176.519 -0.428 0.000 1.230 287 W CA 0.985 58.111 57.345 -0.365 0.000 1.287 287 W CB -0.426 28.820 29.460 -0.357 0.000 1.108 287 W HN -0.113 nan 8.180 nan 0.000 0.567 288 S N 1.051 116.698 115.700 -0.089 0.000 2.343 288 S HA -0.236 4.234 4.470 -0.000 0.000 0.219 288 S C 1.808 176.449 174.600 0.070 0.000 1.033 288 S CA 1.527 59.751 58.200 0.040 0.000 1.014 288 S CB -0.932 62.312 63.200 0.072 0.000 0.915 288 S HN 0.209 nan 8.310 nan 0.000 0.435 289 L N 1.454 122.629 121.223 -0.080 0.000 2.013 289 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 289 L C 2.387 179.080 176.870 -0.295 0.000 1.073 289 L CA 1.922 56.531 54.840 -0.385 0.000 0.753 289 L CB -1.086 40.480 42.059 -0.822 0.000 0.890 289 L HN 0.265 nan 8.230 nan 0.000 0.432 290 T N -1.428 112.946 114.554 -0.300 0.000 2.684 290 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 290 T C 1.720 176.597 174.700 0.294 0.000 1.036 290 T CA 1.731 63.769 62.100 -0.104 0.000 1.148 290 T CB -0.465 68.254 68.868 -0.249 0.000 0.863 290 T HN 0.275 nan 8.240 nan 0.000 0.436 291 Y N 1.419 121.764 120.300 0.075 0.000 2.165 291 Y HA -0.005 4.545 4.550 -0.000 0.000 0.286 291 Y C 2.269 178.293 175.900 0.206 0.000 1.155 291 Y CA 0.070 58.249 58.100 0.132 0.000 1.164 291 Y CB -1.035 37.516 38.460 0.152 0.000 0.978 291 Y HN 0.183 nan 8.280 nan 0.000 0.513 292 L N -1.823 119.616 121.223 0.360 0.000 2.042 292 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 292 L C 2.374 179.478 176.870 0.391 0.000 1.076 292 L CA 1.623 56.680 54.840 0.361 0.000 0.749 292 L CB -0.808 41.487 42.059 0.394 0.000 0.893 292 L HN 0.140 nan 8.230 nan 0.000 0.432 293 F N 0.249 120.237 119.950 0.065 0.000 2.134 293 F HA -0.257 4.270 4.527 0.000 0.000 0.299 293 F C 2.517 178.520 175.800 0.339 0.000 1.097 293 F CA 1.779 59.875 58.000 0.161 0.000 1.264 293 F CB -0.167 38.786 39.000 -0.078 0.000 1.001 293 F HN 0.079 nan 8.300 nan 0.000 0.479 294 H N -0.545 118.693 119.070 0.279 0.000 2.353 294 H HA -0.143 4.413 4.556 -0.000 0.000 0.300 294 H C 2.004 177.358 175.328 0.043 0.000 1.090 294 H CA 1.779 57.911 56.048 0.141 0.000 1.327 294 H CB -0.604 29.246 29.762 0.147 0.000 1.383 294 H HN 0.246 nan 8.280 nan 0.000 0.508 295 L N 0.128 121.467 121.223 0.193 0.000 2.005 295 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 295 L C 2.259 179.150 176.870 0.036 0.000 1.072 295 L CA 2.019 56.903 54.840 0.073 0.000 0.744 295 L CB -1.194 40.912 42.059 0.078 0.000 0.895 295 L HN 0.320 nan 8.230 nan 0.000 0.433 296 H N -0.985 118.082 119.070 -0.005 0.000 2.353 296 H HA -0.210 4.346 4.556 -0.000 0.000 0.298 296 H C 1.589 176.723 175.328 -0.323 0.000 1.103 296 H CA 2.452 58.418 56.048 -0.137 0.000 1.293 296 H CB -0.180 29.527 29.762 -0.092 0.000 1.372 296 H HN 0.583 nan 8.280 nan 0.000 0.501 297 H N -1.134 117.708 119.070 -0.379 0.000 2.526 297 H HA 0.241 4.797 4.556 -0.000 0.000 0.274 297 H C 1.127 176.286 175.328 -0.282 0.000 0.999 297 H CA 0.487 56.268 56.048 -0.444 0.000 1.157 297 H CB 0.185 29.609 29.762 -0.564 0.000 1.407 297 H HN 0.579 nan 8.280 nan 0.000 0.568 298 G N 1.256 109.974 108.800 -0.136 0.000 2.366 298 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.299 298 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.299 298 G C 0.664 175.535 174.900 -0.047 0.000 1.020 298 G CA 0.455 45.503 45.100 -0.087 0.000 1.026 298 G HN 0.487 nan 8.290 nan 0.000 0.512 299 L N 0.079 121.288 121.223 -0.023 0.000 2.592 299 L HA 0.186 4.526 4.340 -0.000 0.000 0.227 299 L C 1.901 178.800 176.870 0.049 0.000 1.127 299 L CA 0.897 55.736 54.840 -0.001 0.000 0.884 299 L CB -0.182 41.844 42.059 -0.055 0.000 1.065 299 L HN 0.578 nan 8.230 nan 0.000 0.457 300 T N -3.473 111.101 114.554 0.033 0.000 2.944 300 T HA 0.368 4.718 4.350 -0.000 0.000 0.284 300 T C 0.005 174.702 174.700 -0.004 0.000 1.010 300 T CA -0.815 61.297 62.100 0.019 0.000 1.025 300 T CB 2.045 70.909 68.868 -0.007 0.000 1.079 300 T HN -0.144 nan 8.240 nan 0.000 0.516 301 E N 2.636 122.833 120.200 -0.005 0.000 2.063 301 E HA 0.366 4.716 4.350 -0.000 0.000 0.265 301 E C -2.404 174.188 176.600 -0.013 0.000 0.919 301 E CA -2.026 54.369 56.400 -0.008 0.000 0.756 301 E CB 1.070 30.769 29.700 -0.003 0.000 1.120 301 E HN 0.551 nan 8.360 nan 0.000 0.414 302 P HA 0.079 nan 4.420 nan 0.000 0.275 302 P C -0.063 177.232 177.300 -0.007 0.000 1.228 302 P CA -0.371 62.718 63.100 -0.017 0.000 0.786 302 P CB 0.727 32.413 31.700 -0.023 0.000 0.927 303 Q N 1.299 121.099 119.800 0.000 0.000 2.373 303 Q HA 0.267 4.607 4.340 -0.000 0.000 0.255 303 Q C -0.188 175.815 176.000 0.006 0.000 0.980 303 Q CA 0.040 55.847 55.803 0.006 0.000 0.882 303 Q CB 0.518 29.264 28.738 0.014 0.000 1.249 303 Q HN 0.383 nan 8.270 nan 0.000 0.438 304 I N 2.519 123.092 120.570 0.004 0.000 2.330 304 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 304 I C 0.067 176.186 176.117 0.003 0.000 1.001 304 I CA -0.104 61.197 61.300 0.002 0.000 1.193 304 I CB 0.899 38.898 38.000 -0.001 0.000 1.345 304 I HN 0.328 nan 8.210 nan 0.000 0.461 305 L N 5.445 126.669 121.223 0.001 0.000 2.475 305 L HA 0.234 4.574 4.340 -0.000 0.000 0.253 305 L C 1.527 178.395 176.870 -0.003 0.000 1.198 305 L CA -0.334 54.506 54.840 0.000 0.000 0.814 305 L CB 0.212 42.268 42.059 -0.006 0.000 1.134 305 L HN 0.615 nan 8.230 nan 0.000 0.478 306 Q N -0.100 119.698 119.800 -0.002 0.000 2.181 306 Q HA -0.178 4.162 4.340 -0.000 0.000 0.205 306 Q C 1.741 177.737 176.000 -0.007 0.000 0.980 306 Q CA 2.016 57.818 55.803 -0.002 0.000 0.862 306 Q CB -0.295 28.443 28.738 0.000 0.000 0.905 306 Q HN 0.909 nan 8.270 nan 0.000 0.429 307 T N -2.228 112.318 114.554 -0.014 0.000 3.163 307 T HA 0.069 4.419 4.350 -0.000 0.000 0.260 307 T C 0.552 175.242 174.700 -0.017 0.000 1.156 307 T CA 0.111 62.199 62.100 -0.020 0.000 1.072 307 T CB -0.046 68.800 68.868 -0.038 0.000 0.937 307 T HN 0.278 nan 8.240 nan 0.000 0.528 308 R N 0.237 120.730 120.500 -0.013 0.000 4.000 308 R HA -0.128 4.212 4.340 -0.000 0.000 0.348 308 R C -0.423 175.870 176.300 -0.012 0.000 1.204 308 R CA 1.130 57.224 56.100 -0.010 0.000 0.987 308 R CB -1.496 28.799 30.300 -0.008 0.000 1.446 308 R HN 0.545 nan 8.270 nan 0.000 0.555 309 E N 1.571 121.760 120.200 -0.018 0.000 2.371 309 E HA 0.147 4.497 4.350 -0.000 0.000 0.257 309 E C 0.239 176.837 176.600 -0.004 0.000 1.134 309 E CA 0.041 56.432 56.400 -0.015 0.000 0.919 309 E CB 0.496 30.175 29.700 -0.035 0.000 1.025 309 E HN 0.194 nan 8.360 nan 0.000 0.438 310 E N -0.192 120.012 120.200 0.007 0.000 2.204 310 E HA 0.526 4.876 4.350 -0.000 0.000 0.276 310 E C -0.959 175.661 176.600 0.033 0.000 0.974 310 E CA -0.770 55.634 56.400 0.007 0.000 0.815 310 E CB 1.621 31.314 29.700 -0.011 0.000 1.119 310 E HN 0.429 nan 8.360 nan 0.000 0.393 311 A N 3.944 126.782 122.820 0.030 0.000 2.664 311 A HA 0.313 4.633 4.320 -0.000 0.000 0.338 311 A C -1.973 175.625 177.584 0.023 0.000 1.280 311 A CA -1.258 50.814 52.037 0.059 0.000 0.809 311 A CB 0.286 19.323 19.000 0.061 0.000 1.114 311 A HN 0.407 nan 8.150 nan 0.000 0.479 312 P HA 0.105 nan 4.420 nan 0.000 0.245 312 P C 0.081 177.341 177.300 -0.067 0.000 1.206 312 P CA 0.541 63.610 63.100 -0.052 0.000 0.781 312 P CB 0.330 31.966 31.700 -0.108 0.000 0.994 313 L N -0.608 120.591 121.223 -0.041 0.000 2.309 313 L HA 0.537 4.877 4.340 -0.000 0.000 0.261 313 L C -2.358 174.489 176.870 -0.038 0.000 1.021 313 L CA -2.775 51.991 54.840 -0.124 0.000 0.823 313 L CB 1.408 43.393 42.059 -0.123 0.000 1.366 313 L HN -0.369 nan 8.230 nan 0.000 0.423 314 P HA -0.004 nan 4.420 nan 0.000 0.268 314 P C 0.354 177.756 177.300 0.169 0.000 1.208 314 P CA -0.312 62.825 63.100 0.062 0.000 0.777 314 P CB 0.661 32.415 31.700 0.091 0.000 0.875 315 L N 2.343 123.678 121.223 0.187 0.000 2.093 315 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 315 L C 0.155 177.254 176.870 0.381 0.000 1.085 315 L CA 1.748 56.739 54.840 0.253 0.000 0.755 315 L CB -0.382 41.807 42.059 0.217 0.000 0.904 315 L HN 0.370 nan 8.230 nan 0.000 0.435 316 Y N -1.267 119.139 120.300 0.177 0.000 2.442 316 Y HA 0.520 5.070 4.550 -0.000 0.000 0.330 316 Y C -1.594 174.347 175.900 0.069 0.000 1.100 316 Y CA -1.887 56.301 58.100 0.147 0.000 1.034 316 Y CB 1.279 39.833 38.460 0.156 0.000 1.285 316 Y HN -0.348 nan 8.280 nan 0.000 0.440 317 V N 6.067 125.653 119.914 -0.546 0.000 2.350 317 V HA 0.233 4.353 4.120 -0.000 0.000 0.285 317 V C -0.612 174.883 176.094 -0.999 0.000 1.014 317 V CA -0.864 61.037 62.300 -0.664 0.000 0.831 317 V CB 1.435 33.021 31.823 -0.394 0.000 1.000 317 V HN 0.745 nan 8.190 nan 0.000 0.433 318 D N 3.939 123.745 120.400 -0.989 0.000 2.359 318 D HA 0.047 4.687 4.640 -0.000 0.000 0.250 318 D C 1.354 177.526 176.300 -0.213 0.000 1.264 318 D CA 0.049 53.740 54.000 -0.515 0.000 0.911 318 D CB 1.487 42.157 40.800 -0.216 0.000 1.056 318 D HN 0.694 nan 8.370 nan 0.000 0.499 319 T N 0.904 115.401 114.554 -0.095 0.000 3.148 319 T HA 0.404 4.754 4.350 -0.000 0.000 0.253 319 T C 1.088 175.832 174.700 0.072 0.000 1.134 319 T CA 0.058 62.162 62.100 0.007 0.000 1.051 319 T CB -0.196 68.714 68.868 0.071 0.000 0.959 319 T HN 0.616 nan 8.240 nan 0.000 0.525 320 G N 0.497 109.339 108.800 0.071 0.000 2.661 320 G HA2 0.147 4.107 3.960 -0.000 0.000 0.685 320 G HA3 0.147 4.107 3.960 -0.000 0.000 0.685 320 G C -1.365 173.600 174.900 0.109 0.000 1.298 320 G CA -0.548 44.602 45.100 0.082 0.000 0.855 320 G HN 0.613 nan 8.290 nan 0.000 0.560 321 I N -0.124 120.494 120.570 0.080 0.000 2.644 321 I HA 0.655 4.825 4.170 -0.000 0.000 0.291 321 I C -0.031 176.092 176.117 0.010 0.000 1.180 321 I CA -0.190 61.141 61.300 0.053 0.000 1.040 321 I CB 2.521 40.556 38.000 0.060 0.000 1.255 321 I HN 0.764 nan 8.210 nan 0.000 0.422 322 T N 7.396 121.934 114.554 -0.027 0.000 2.807 322 T HA 0.599 4.949 4.350 -0.000 0.000 0.279 322 T C -0.160 174.457 174.700 -0.138 0.000 0.993 322 T CA -0.283 61.787 62.100 -0.050 0.000 0.970 322 T CB 0.911 69.781 68.868 0.005 0.000 0.950 322 T HN 0.283 nan 8.240 nan 0.000 0.441 323 I N 3.270 123.773 120.570 -0.112 0.000 2.396 323 I HA 0.228 4.398 4.170 -0.000 0.000 0.289 323 I C -0.206 175.812 176.117 -0.165 0.000 1.056 323 I CA -0.334 60.884 61.300 -0.137 0.000 1.365 323 I CB 0.710 38.657 38.000 -0.087 0.000 1.407 323 I HN 0.228 nan 8.210 nan 0.000 0.509 324 V N 6.095 125.868 119.914 -0.234 0.000 2.357 324 V HA 0.474 4.594 4.120 -0.000 0.000 0.284 324 V C 0.380 176.394 176.094 -0.133 0.000 1.018 324 V CA -0.371 61.775 62.300 -0.256 0.000 0.841 324 V CB 1.338 32.857 31.823 -0.506 0.000 0.991 324 V HN 0.914 nan 8.190 nan 0.000 0.437 325 T N -0.118 114.401 114.554 -0.058 0.000 2.773 325 T HA 0.369 4.719 4.350 -0.000 0.000 0.278 325 T C 0.812 175.523 174.700 0.018 0.000 1.011 325 T CA 0.027 62.115 62.100 -0.020 0.000 1.014 325 T CB 1.564 70.428 68.868 -0.008 0.000 1.293 325 T HN 0.554 nan 8.240 nan 0.000 0.554 326 D N -0.202 120.214 120.400 0.027 0.000 2.218 326 D HA -0.134 4.506 4.640 -0.000 0.000 0.204 326 D C 1.551 177.889 176.300 0.064 0.000 0.976 326 D CA 1.218 55.245 54.000 0.045 0.000 0.853 326 D CB -0.465 40.355 40.800 0.035 0.000 0.939 326 D HN 0.730 nan 8.370 nan 0.000 0.481 327 E N 0.323 120.562 120.200 0.065 0.000 2.086 327 E HA -0.222 4.128 4.350 -0.000 0.000 0.200 327 E C 0.987 177.690 176.600 0.171 0.000 1.012 327 E CA 1.859 58.315 56.400 0.093 0.000 0.812 327 E CB 0.002 29.745 29.700 0.071 0.000 0.743 327 E HN 0.543 nan 8.360 nan 0.000 0.453 328 N N -0.948 117.870 118.700 0.198 0.000 2.177 328 N HA -0.031 4.709 4.740 -0.000 0.000 0.218 328 N C 1.259 177.009 175.510 0.399 0.000 1.182 328 N CA 0.129 53.413 53.050 0.390 0.000 0.882 328 N CB 0.075 38.795 38.487 0.389 0.000 1.052 328 N HN 0.044 nan 8.380 nan 0.000 0.519 329 V N 1.347 121.384 119.914 0.204 0.000 2.380 329 V HA -0.309 3.811 4.120 -0.000 0.000 0.251 329 V C 1.268 177.505 176.094 0.238 0.000 1.063 329 V CA 2.336 64.745 62.300 0.182 0.000 1.055 329 V CB -0.414 31.475 31.823 0.111 0.000 0.657 329 V HN 0.115 nan 8.190 nan 0.000 0.455 330 D N -0.541 119.894 120.400 0.058 0.000 2.116 330 D HA -0.217 4.423 4.640 -0.000 0.000 0.193 330 D C 1.790 178.014 176.300 -0.128 0.000 0.998 330 D CA 2.071 56.010 54.000 -0.101 0.000 0.836 330 D CB -0.557 39.957 40.800 -0.476 0.000 0.951 330 D HN 0.719 nan 8.370 nan 0.000 0.449 331 Y N -1.252 119.099 120.300 0.086 0.000 2.716 331 Y HA -0.078 4.472 4.550 -0.000 0.000 0.302 331 Y C 1.275 176.953 175.900 -0.370 0.000 1.160 331 Y CA 0.429 58.438 58.100 -0.151 0.000 1.362 331 Y CB -0.611 37.692 38.460 -0.261 0.000 0.988 331 Y HN 0.133 nan 8.280 nan 0.000 0.546 332 Y N -3.490 116.871 120.300 0.101 0.000 2.430 332 Y HA 0.144 4.694 4.550 -0.000 0.000 0.248 332 Y C 0.670 176.529 175.900 -0.068 0.000 1.108 332 Y CA -1.238 56.861 58.100 -0.002 0.000 1.264 332 Y CB -0.126 38.296 38.460 -0.062 0.000 1.172 332 Y HN -0.071 nan 8.280 nan 0.000 0.520 333 Y N 0.000 120.348 120.300 0.080 0.000 2.660 333 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 333 Y CA 0.000 58.126 58.100 0.043 0.000 1.940 333 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 333 Y HN 0.000 nan 8.280 nan 0.000 0.758