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 3gqj_1_A DATA FIRST_RESID 50 DATA SEQUENCE SINTIKLIDD IIALHNDPKG NKLLWNDNWQ DKIINRDLAN IFEKIDESVS DATA SEQUENCE ELGGLEMYQE MVGVNPYDPT EPVCGLSAQN IFKLMTEGEH AVDPVEMAQT DATA SEQUENCE GKIDGNEFAE SVDQLSSAKN YVALVNDRRL GHMFLIDIPS NDQETVGYIY DATA SEQUENCE QSDLGQGALP PLKIADWLNS RGKDAVSLNK LKKLLSREFN LLSDDEKRAL DATA SEQUENCE ISETLDIHKD VSNVELDRIK RDRGVDIYLT EYDVNNFYEN IETLKSKL 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 50 S HA 0.000 nan 4.470 nan 0.000 0.327 50 S C 0.000 174.512 174.600 -0.146 0.000 1.055 50 S CA 0.000 58.144 58.200 -0.093 0.000 1.107 50 S CB 0.000 63.147 63.200 -0.089 0.000 0.593 51 I N 4.201 124.678 120.570 -0.156 0.000 2.416 51 I HA 0.356 4.530 4.170 0.006 0.000 0.288 51 I C 0.158 176.211 176.117 -0.107 0.000 1.051 51 I CA -0.096 61.079 61.300 -0.208 0.000 1.375 51 I CB 0.546 38.444 38.000 -0.170 0.000 1.407 51 I HN 0.387 nan 8.210 nan 0.000 0.516 52 N N 4.969 123.612 118.700 -0.096 0.000 2.399 52 N HA 0.018 4.762 4.740 0.006 0.000 0.259 52 N C 1.117 176.603 175.510 -0.040 0.000 1.160 52 N CA 0.061 53.083 53.050 -0.048 0.000 0.946 52 N CB 0.731 39.199 38.487 -0.032 0.000 1.156 52 N HN 0.673 nan 8.380 nan 0.000 0.489 53 T N 1.023 115.556 114.554 -0.035 0.000 3.043 53 T HA 0.083 4.437 4.350 0.006 0.000 0.263 53 T C 1.964 176.626 174.700 -0.063 0.000 1.094 53 T CA 0.366 62.442 62.100 -0.040 0.000 1.127 53 T CB -0.033 68.841 68.868 0.010 0.000 0.905 53 T HN 0.449 nan 8.240 nan 0.000 0.490 54 I N 0.996 121.533 120.570 -0.054 0.000 2.353 54 I HA -0.032 4.141 4.170 0.006 0.000 0.248 54 I C 2.709 178.793 176.117 -0.055 0.000 1.119 54 I CA 1.152 62.419 61.300 -0.054 0.000 1.417 54 I CB -0.268 37.711 38.000 -0.036 0.000 1.078 54 I HN 0.258 nan 8.210 nan 0.000 0.421 55 K N 1.371 121.741 120.400 -0.050 0.000 2.211 55 K HA -0.115 4.208 4.320 0.006 0.000 0.203 55 K C 2.105 178.654 176.600 -0.085 0.000 1.050 55 K CA 0.845 57.104 56.287 -0.047 0.000 0.945 55 K CB 0.045 32.533 32.500 -0.020 0.000 0.732 55 K HN 0.223 nan 8.250 nan 0.000 0.451 56 L N 0.688 121.829 121.223 -0.137 0.000 1.990 56 L HA -0.247 4.097 4.340 0.006 0.000 0.213 56 L C 2.195 178.931 176.870 -0.223 0.000 1.072 56 L CA 0.920 55.594 54.840 -0.277 0.000 0.755 56 L CB -0.511 41.222 42.059 -0.542 0.000 0.889 56 L HN 0.232 nan 8.230 nan 0.000 0.432 57 I N -0.246 120.228 120.570 -0.160 0.000 2.252 57 I HA -0.250 3.924 4.170 0.006 0.000 0.245 57 I C 2.136 178.212 176.117 -0.067 0.000 1.102 57 I CA 1.442 62.669 61.300 -0.122 0.000 1.385 57 I CB -1.218 36.718 38.000 -0.106 0.000 1.064 57 I HN 0.258 nan 8.210 nan 0.000 0.414 58 D N 0.722 121.089 120.400 -0.055 0.000 2.219 58 D HA -0.145 4.499 4.640 0.006 0.000 0.205 58 D C 1.703 177.988 176.300 -0.025 0.000 0.970 58 D CA 0.927 54.911 54.000 -0.026 0.000 0.851 58 D CB -0.088 40.699 40.800 -0.020 0.000 0.943 58 D HN 0.272 nan 8.370 nan 0.000 0.488 59 D N -0.057 120.310 120.400 -0.055 0.000 2.183 59 D HA -0.006 4.638 4.640 0.006 0.000 0.203 59 D C 2.209 178.477 176.300 -0.053 0.000 0.969 59 D CA 0.182 54.145 54.000 -0.062 0.000 0.842 59 D CB -0.018 40.721 40.800 -0.101 0.000 0.957 59 D HN 0.255 nan 8.370 nan 0.000 0.484 60 I N 0.481 121.020 120.570 -0.051 0.000 2.226 60 I HA -0.228 3.946 4.170 0.006 0.000 0.245 60 I C 2.246 178.398 176.117 0.058 0.000 1.100 60 I CA 0.714 62.004 61.300 -0.016 0.000 1.374 60 I CB -0.083 37.922 38.000 0.008 0.000 1.057 60 I HN -0.038 nan 8.210 nan 0.000 0.413 61 I N 0.728 121.340 120.570 0.070 0.000 2.163 61 I HA -0.333 3.841 4.170 0.006 0.000 0.243 61 I C 2.814 179.015 176.117 0.139 0.000 1.085 61 I CA 1.491 62.869 61.300 0.129 0.000 1.347 61 I CB -0.518 37.534 38.000 0.086 0.000 1.044 61 I HN 0.200 nan 8.210 nan 0.000 0.408 62 A N 0.856 123.715 122.820 0.064 0.000 1.892 62 A HA -0.212 4.112 4.320 0.006 0.000 0.218 62 A C 2.318 179.921 177.584 0.032 0.000 1.188 62 A CA 1.652 53.714 52.037 0.041 0.000 0.631 62 A CB -0.979 18.024 19.000 0.005 0.000 0.822 62 A HN 0.398 nan 8.150 nan 0.000 0.447 63 L N -1.688 119.539 121.223 0.006 0.000 2.046 63 L HA -0.231 4.113 4.340 0.006 0.000 0.208 63 L C 2.666 179.526 176.870 -0.017 0.000 1.077 63 L CA 1.907 56.723 54.840 -0.040 0.000 0.747 63 L CB -0.661 41.333 42.059 -0.108 0.000 0.896 63 L HN 0.711 nan 8.230 nan 0.000 0.432 64 H N 0.224 119.284 119.070 -0.016 0.000 2.387 64 H HA -0.151 4.406 4.556 0.001 0.000 0.299 64 H C 2.008 177.421 175.328 0.141 0.000 1.099 64 H CA 1.844 57.970 56.048 0.131 0.000 1.315 64 H CB 0.092 30.058 29.762 0.341 0.000 1.380 64 H HN 0.222 nan 8.280 nan 0.000 0.513 65 N N 0.501 119.232 118.700 0.052 0.000 2.459 65 N HA -0.081 4.663 4.740 0.006 0.000 0.181 65 N C -0.144 175.347 175.510 -0.032 0.000 1.046 65 N CA 0.755 53.803 53.050 -0.005 0.000 0.904 65 N CB -0.277 38.257 38.487 0.079 0.000 0.964 65 N HN 0.531 nan 8.380 nan 0.000 0.444 66 D N 0.148 120.532 120.400 -0.027 0.000 2.308 66 D HA 0.124 4.768 4.640 0.006 0.000 0.251 66 D C -1.573 174.723 176.300 -0.008 0.000 1.127 66 D CA -1.887 52.103 54.000 -0.016 0.000 0.876 66 D CB 1.736 42.526 40.800 -0.016 0.000 1.176 66 D HN -0.078 nan 8.370 nan 0.000 0.446 67 P HA -0.133 nan 4.420 nan 0.000 0.216 67 P C 0.555 177.945 177.300 0.149 0.000 1.150 67 P CA 1.420 64.560 63.100 0.066 0.000 0.837 67 P CB 0.254 31.985 31.700 0.052 0.000 0.786 68 K N -1.441 119.027 120.400 0.113 0.000 2.242 68 K HA 0.119 4.443 4.320 0.006 0.000 0.200 68 K C 2.299 178.976 176.600 0.129 0.000 1.050 68 K CA 0.849 57.261 56.287 0.209 0.000 0.981 68 K CB -0.665 31.873 32.500 0.064 0.000 0.795 68 K HN 0.075 nan 8.250 nan 0.000 0.477 69 G N 2.036 110.854 108.800 0.029 0.000 2.450 69 G HA2 -0.304 3.660 3.960 0.006 0.000 0.220 69 G HA3 -0.304 3.660 3.960 0.006 0.000 0.220 69 G C 1.298 176.140 174.900 -0.096 0.000 1.130 69 G CA 0.703 45.780 45.100 -0.039 0.000 0.760 69 G HN 0.276 nan 8.290 nan 0.000 0.557 70 N N 0.676 119.342 118.700 -0.057 0.000 2.166 70 N HA -0.099 4.644 4.740 0.006 0.000 0.186 70 N C 1.931 177.409 175.510 -0.053 0.000 1.019 70 N CA 0.962 53.972 53.050 -0.066 0.000 0.856 70 N CB -0.122 38.366 38.487 0.002 0.000 0.993 70 N HN 0.170 nan 8.380 nan 0.000 0.426 71 K N 0.736 121.122 120.400 -0.024 0.000 2.167 71 K HA 0.018 4.342 4.320 0.006 0.000 0.203 71 K C 2.219 178.748 176.600 -0.119 0.000 1.052 71 K CA 0.157 56.387 56.287 -0.095 0.000 0.956 71 K CB -0.134 32.216 32.500 -0.250 0.000 0.735 71 K HN 0.274 nan 8.250 nan 0.000 0.451 72 L N 0.518 121.682 121.223 -0.098 0.000 2.005 72 L HA -0.186 4.158 4.340 0.006 0.000 0.207 72 L C 2.411 179.169 176.870 -0.188 0.000 1.072 72 L CA 0.659 55.430 54.840 -0.116 0.000 0.744 72 L CB -0.368 41.637 42.059 -0.090 0.000 0.895 72 L HN 0.072 nan 8.230 nan 0.000 0.433 73 L N -0.918 120.107 121.223 -0.330 0.000 2.027 73 L HA -0.152 4.192 4.340 0.006 0.000 0.206 73 L C 1.402 178.003 176.870 -0.448 0.000 1.074 73 L CA 1.841 56.333 54.840 -0.579 0.000 0.745 73 L CB -0.539 40.889 42.059 -1.051 0.000 0.898 73 L HN 0.223 nan 8.230 nan 0.000 0.433 74 W N -0.029 121.287 121.300 0.026 0.000 3.305 74 W HA 0.237 4.907 4.660 0.018 0.000 0.392 74 W C 0.858 177.335 176.519 -0.070 0.000 1.121 74 W CA -0.818 56.542 57.345 0.024 0.000 1.909 74 W CB -0.498 29.004 29.460 0.071 0.000 1.065 74 W HN 0.120 nan 8.180 nan 0.000 0.714 75 N N 2.417 121.120 118.700 0.004 0.000 2.381 75 N HA -0.084 4.659 4.740 0.006 0.000 0.241 75 N C 0.467 175.765 175.510 -0.352 0.000 1.279 75 N CA 0.871 53.833 53.050 -0.146 0.000 0.896 75 N CB 0.866 39.245 38.487 -0.180 0.000 1.118 75 N HN 0.084 nan 8.380 nan 0.000 0.438 76 D N 0.094 120.209 120.400 -0.474 0.000 2.463 76 D HA -0.019 4.625 4.640 0.006 0.000 0.224 76 D C -0.196 175.377 176.300 -1.212 0.000 1.174 76 D CA -0.319 53.108 54.000 -0.954 0.000 0.829 76 D CB -0.644 39.920 40.800 -0.393 0.000 0.993 76 D HN 0.247 nan 8.370 nan 0.000 0.497 77 N N 0.966 119.201 118.700 -0.776 0.000 2.415 77 N HA 0.000 4.744 4.740 0.006 0.000 0.250 77 N C -0.173 175.079 175.510 -0.430 0.000 1.127 77 N CA -0.275 52.481 53.050 -0.490 0.000 0.945 77 N CB 0.138 38.477 38.487 -0.246 0.000 1.196 77 N HN 0.310 nan 8.380 nan 0.000 0.499 78 W N 1.826 123.142 121.300 0.026 0.000 2.737 78 W HA 0.150 4.810 4.660 -0.001 0.000 0.262 78 W C 1.965 178.504 176.519 0.032 0.000 1.282 78 W CA -0.324 57.041 57.345 0.033 0.000 1.386 78 W CB 0.452 29.924 29.460 0.020 0.000 1.099 78 W HN 0.498 nan 8.180 nan 0.000 0.621 79 Q N 0.103 120.016 119.800 0.189 0.000 2.212 79 Q HA -0.048 4.296 4.340 0.006 0.000 0.199 79 Q C -0.001 176.055 176.000 0.092 0.000 0.950 79 Q CA 0.724 56.604 55.803 0.127 0.000 0.863 79 Q CB 0.012 28.801 28.738 0.086 0.000 0.944 79 Q HN 0.101 nan 8.270 nan 0.000 0.465 80 D N 0.879 121.316 120.400 0.060 0.000 2.277 80 D HA 0.173 4.817 4.640 0.006 0.000 0.250 80 D C -0.344 175.988 176.300 0.053 0.000 1.032 80 D CA -0.261 53.766 54.000 0.044 0.000 0.947 80 D CB 0.914 41.720 40.800 0.011 0.000 1.159 80 D HN -0.145 nan 8.370 nan 0.000 0.460 81 K N 0.970 121.399 120.400 0.049 0.000 2.489 81 K HA -0.002 4.322 4.320 0.006 0.000 0.278 81 K C 1.363 177.979 176.600 0.026 0.000 1.000 81 K CA -0.051 56.264 56.287 0.047 0.000 1.012 81 K CB 0.949 33.469 32.500 0.032 0.000 0.903 81 K HN 0.440 nan 8.250 nan 0.000 0.485 82 I N 3.710 124.301 120.570 0.035 0.000 2.286 82 I HA -0.279 3.895 4.170 0.006 0.000 0.248 82 I C 1.825 177.934 176.117 -0.012 0.000 1.115 82 I CA 1.421 62.727 61.300 0.010 0.000 1.392 82 I CB 0.080 38.097 38.000 0.029 0.000 1.065 82 I HN 0.663 nan 8.210 nan 0.000 0.418 83 I N -1.079 119.488 120.570 -0.005 0.000 2.756 83 I HA -0.117 4.056 4.170 0.006 0.000 0.262 83 I C 1.517 177.624 176.117 -0.017 0.000 1.225 83 I CA 1.334 62.624 61.300 -0.016 0.000 1.472 83 I CB -1.079 36.913 38.000 -0.013 0.000 1.094 83 I HN 0.086 nan 8.210 nan 0.000 0.454 84 N N 1.632 120.325 118.700 -0.011 0.000 2.515 84 N HA 0.053 4.796 4.740 0.006 0.000 0.191 84 N C 0.075 175.573 175.510 -0.020 0.000 1.182 84 N CA 0.250 53.293 53.050 -0.012 0.000 0.879 84 N CB -0.265 38.220 38.487 -0.004 0.000 0.984 84 N HN 0.484 nan 8.380 nan 0.000 0.453 85 R N 0.627 121.109 120.500 -0.029 0.000 2.438 85 R HA 0.124 4.468 4.340 0.006 0.000 0.287 85 R C -0.573 175.712 176.300 -0.025 0.000 1.077 85 R CA -0.168 55.909 56.100 -0.039 0.000 1.034 85 R CB 0.502 30.767 30.300 -0.058 0.000 0.993 85 R HN 0.002 nan 8.270 nan 0.000 0.459 86 D N 2.921 123.309 120.400 -0.019 0.000 2.425 86 D HA 0.068 4.712 4.640 0.006 0.000 0.240 86 D C 0.539 176.856 176.300 0.027 0.000 1.080 86 D CA -0.576 53.425 54.000 0.002 0.000 0.836 86 D CB 1.216 42.017 40.800 0.001 0.000 1.125 86 D HN 0.195 nan 8.370 nan 0.000 0.525 87 L N 4.356 125.615 121.223 0.059 0.000 2.013 87 L HA -0.074 4.270 4.340 0.006 0.000 0.212 87 L C 2.122 179.119 176.870 0.212 0.000 1.073 87 L CA 2.434 57.367 54.840 0.155 0.000 0.753 87 L CB -0.898 41.239 42.059 0.131 0.000 0.890 87 L HN 0.656 nan 8.230 nan 0.000 0.432 88 A N -0.742 122.147 122.820 0.115 0.000 1.883 88 A HA -0.288 4.036 4.320 0.006 0.000 0.217 88 A C 2.255 179.902 177.584 0.104 0.000 1.186 88 A CA 2.021 54.120 52.037 0.102 0.000 0.624 88 A CB -0.951 18.076 19.000 0.046 0.000 0.822 88 A HN 0.683 nan 8.150 nan 0.000 0.444 89 N N 0.072 118.808 118.700 0.060 0.000 2.142 89 N HA -0.123 4.621 4.740 0.006 0.000 0.186 89 N C 1.820 177.336 175.510 0.010 0.000 1.023 89 N CA 1.644 54.711 53.050 0.028 0.000 0.852 89 N CB -0.213 38.277 38.487 0.004 0.000 0.998 89 N HN 0.524 nan 8.380 nan 0.000 0.424 90 I N 0.060 120.626 120.570 -0.007 0.000 2.179 90 I HA -0.237 3.937 4.170 0.006 0.000 0.242 90 I C 1.794 177.817 176.117 -0.157 0.000 1.088 90 I CA 1.165 62.397 61.300 -0.113 0.000 1.357 90 I CB -0.358 37.535 38.000 -0.177 0.000 1.051 90 I HN 0.042 nan 8.210 nan 0.000 0.409 91 F N 0.674 120.612 119.950 -0.019 0.000 2.234 91 F HA -0.160 4.372 4.527 0.008 0.000 0.299 91 F C 2.573 178.377 175.800 0.007 0.000 1.087 91 F CA 1.250 59.252 58.000 0.005 0.000 1.340 91 F CB -0.252 38.773 39.000 0.041 0.000 1.031 91 F HN 0.076 nan 8.300 nan 0.000 0.500 92 E N 0.565 120.854 120.200 0.148 0.000 2.106 92 E HA -0.208 4.146 4.350 0.006 0.000 0.192 92 E C 2.036 178.655 176.600 0.032 0.000 0.984 92 E CA 1.032 57.483 56.400 0.085 0.000 0.806 92 E CB 0.058 29.793 29.700 0.057 0.000 0.750 92 E HN 0.376 nan 8.360 nan 0.000 0.458 93 K N 0.212 120.607 120.400 -0.009 0.000 2.057 93 K HA -0.113 4.210 4.320 0.006 0.000 0.207 93 K C 2.196 178.754 176.600 -0.070 0.000 1.049 93 K CA 1.223 57.486 56.287 -0.040 0.000 0.931 93 K CB -0.077 32.385 32.500 -0.063 0.000 0.714 93 K HN 0.204 nan 8.250 nan 0.000 0.440 94 I N 1.505 122.000 120.570 -0.125 0.000 2.179 94 I HA -0.292 3.881 4.170 0.006 0.000 0.242 94 I C 1.721 177.748 176.117 -0.151 0.000 1.088 94 I CA 1.220 62.382 61.300 -0.231 0.000 1.357 94 I CB -0.404 37.345 38.000 -0.418 0.000 1.051 94 I HN 0.144 nan 8.210 nan 0.000 0.409 95 D N 0.948 121.358 120.400 0.017 0.000 2.123 95 D HA -0.197 4.447 4.640 0.006 0.000 0.196 95 D C 2.094 178.421 176.300 0.044 0.000 0.992 95 D CA 1.388 55.450 54.000 0.103 0.000 0.833 95 D CB -0.285 40.601 40.800 0.144 0.000 0.954 95 D HN 0.447 nan 8.370 nan 0.000 0.455 96 E N 0.340 120.556 120.200 0.026 0.000 2.106 96 E HA -0.070 4.284 4.350 0.006 0.000 0.192 96 E C 2.174 178.792 176.600 0.031 0.000 0.984 96 E CA 0.784 57.200 56.400 0.027 0.000 0.806 96 E CB 0.045 29.758 29.700 0.021 0.000 0.750 96 E HN 0.058 nan 8.360 nan 0.000 0.458 97 S N 0.329 116.038 115.700 0.015 0.000 2.399 97 S HA -0.106 4.368 4.470 0.006 0.000 0.231 97 S C 2.100 176.771 174.600 0.119 0.000 1.022 97 S CA 0.698 58.938 58.200 0.067 0.000 0.983 97 S CB 0.031 63.272 63.200 0.068 0.000 0.803 97 S HN 0.060 nan 8.310 nan 0.000 0.480 98 V N 1.068 120.975 119.914 -0.011 0.000 2.407 98 V HA -0.054 4.069 4.120 0.006 0.000 0.245 98 V C 2.333 178.485 176.094 0.097 0.000 1.041 98 V CA 1.469 63.770 62.300 0.001 0.000 1.040 98 V CB -0.703 31.048 31.823 -0.119 0.000 0.671 98 V HN 0.395 nan 8.190 nan 0.000 0.455 99 S N -0.427 115.315 115.700 0.070 0.000 2.382 99 S HA -0.241 4.232 4.470 0.006 0.000 0.228 99 S C 1.992 176.634 174.600 0.069 0.000 1.027 99 S CA 1.671 59.911 58.200 0.066 0.000 0.991 99 S CB -0.258 62.972 63.200 0.051 0.000 0.823 99 S HN 0.720 nan 8.310 nan 0.000 0.469 100 E N 0.804 121.048 120.200 0.074 0.000 2.153 100 E HA -0.083 4.271 4.350 0.006 0.000 0.194 100 E C 1.170 177.814 176.600 0.073 0.000 0.988 100 E CA 0.763 57.202 56.400 0.065 0.000 0.811 100 E CB -0.036 29.701 29.700 0.061 0.000 0.746 100 E HN 0.435 nan 8.360 nan 0.000 0.466 101 L N -0.502 120.788 121.223 0.111 0.000 2.629 101 L HA 0.246 4.590 4.340 0.006 0.000 0.230 101 L C 1.114 178.039 176.870 0.093 0.000 1.151 101 L CA 0.390 55.292 54.840 0.102 0.000 0.924 101 L CB 0.382 42.525 42.059 0.139 0.000 1.137 101 L HN 0.381 nan 8.230 nan 0.000 0.457 102 G N -0.120 108.730 108.800 0.083 0.000 2.131 102 G HA2 -0.048 3.916 3.960 0.006 0.000 0.223 102 G HA3 -0.048 3.916 3.960 0.006 0.000 0.223 102 G C 0.513 175.458 174.900 0.075 0.000 0.990 102 G CA -0.023 45.117 45.100 0.066 0.000 0.671 102 G HN 0.834 nan 8.290 nan 0.000 0.521 103 G N -2.064 106.795 108.800 0.097 0.000 2.541 103 G HA2 0.213 4.176 3.960 0.006 0.000 0.686 103 G HA3 0.213 4.176 3.960 0.006 0.000 0.686 103 G C 0.426 175.404 174.900 0.129 0.000 1.286 103 G CA 0.024 45.180 45.100 0.093 0.000 0.894 103 G HN 1.505 nan 8.290 nan 0.000 0.575 104 L N 0.208 121.498 121.223 0.112 0.000 2.056 104 L HA 0.130 4.474 4.340 0.006 0.000 0.207 104 L C 2.557 179.521 176.870 0.157 0.000 1.078 104 L CA 2.981 57.906 54.840 0.141 0.000 0.749 104 L CB -0.433 41.696 42.059 0.116 0.000 0.901 104 L HN 0.818 nan 8.230 nan 0.000 0.433 105 E N -0.516 119.749 120.200 0.108 0.000 2.077 105 E HA -0.247 4.106 4.350 0.006 0.000 0.193 105 E C 2.116 178.775 176.600 0.099 0.000 0.989 105 E CA 1.709 58.164 56.400 0.092 0.000 0.800 105 E CB -0.132 29.604 29.700 0.060 0.000 0.746 105 E HN 0.562 nan 8.360 nan 0.000 0.452 106 M N -0.538 119.122 119.600 0.100 0.000 2.132 106 M HA -0.171 4.313 4.480 0.006 0.000 0.263 106 M C 2.286 178.650 176.300 0.107 0.000 1.065 106 M CA 1.393 56.744 55.300 0.085 0.000 1.122 106 M CB -0.495 32.148 32.600 0.072 0.000 1.365 106 M HN 0.167 nan 8.290 nan 0.000 0.411 107 Y N 1.340 121.659 120.300 0.031 0.000 2.128 107 Y HA -0.334 4.217 4.550 0.001 0.000 0.284 107 Y C 2.415 178.329 175.900 0.022 0.000 1.154 107 Y CA 1.968 60.083 58.100 0.026 0.000 1.149 107 Y CB -0.161 38.319 38.460 0.034 0.000 0.976 107 Y HN 0.250 nan 8.280 nan 0.000 0.505 108 Q N -0.126 119.833 119.800 0.266 0.000 2.124 108 Q HA -0.222 4.122 4.340 0.006 0.000 0.202 108 Q C 2.080 178.107 176.000 0.045 0.000 0.977 108 Q CA 1.844 57.747 55.803 0.166 0.000 0.850 108 Q CB -0.184 28.649 28.738 0.158 0.000 0.901 108 Q HN 0.645 nan 8.270 nan 0.000 0.429 109 E N 0.319 120.540 120.200 0.035 0.000 2.085 109 E HA -0.183 4.171 4.350 0.006 0.000 0.194 109 E C 1.831 178.409 176.600 -0.037 0.000 0.994 109 E CA 1.185 57.587 56.400 0.004 0.000 0.801 109 E CB -0.038 29.669 29.700 0.012 0.000 0.743 109 E HN 0.371 nan 8.360 nan 0.000 0.453 110 M N -0.373 119.177 119.600 -0.082 0.000 2.476 110 M HA -0.042 4.442 4.480 0.006 0.000 0.262 110 M C 1.641 177.833 176.300 -0.179 0.000 1.111 110 M CA 0.627 55.853 55.300 -0.124 0.000 1.127 110 M CB 0.778 33.290 32.600 -0.146 0.000 1.376 110 M HN -0.020 nan 8.290 nan 0.000 0.465 111 V N -1.783 117.985 119.914 -0.243 0.000 3.359 111 V HA 0.328 4.452 4.120 0.006 0.000 0.245 111 V C 1.405 177.431 176.094 -0.114 0.000 1.247 111 V CA 0.889 63.026 62.300 -0.271 0.000 1.145 111 V CB 0.526 31.979 31.823 -0.617 0.000 0.906 111 V HN 0.568 nan 8.190 nan 0.000 0.464 112 G N 1.424 110.191 108.800 -0.055 0.000 2.141 112 G HA2 -0.162 3.801 3.960 0.006 0.000 0.242 112 G HA3 -0.162 3.801 3.960 0.006 0.000 0.242 112 G C 0.167 175.092 174.900 0.041 0.000 0.982 112 G CA 0.532 45.633 45.100 0.000 0.000 0.662 112 G HN 1.372 nan 8.290 nan 0.000 0.527 113 V N -3.041 116.925 119.914 0.087 0.000 3.049 113 V HA 0.850 4.974 4.120 0.006 0.000 0.309 113 V C -0.490 175.730 176.094 0.211 0.000 1.148 113 V CA -1.327 61.049 62.300 0.127 0.000 0.990 113 V CB 2.132 34.022 31.823 0.113 0.000 1.039 113 V HN 0.331 nan 8.190 nan 0.000 0.430 114 N N 4.563 123.351 118.700 0.146 0.000 2.439 114 N HA 0.485 5.229 4.740 0.006 0.000 0.249 114 N C -1.657 173.879 175.510 0.044 0.000 1.003 114 N CA -2.222 50.907 53.050 0.132 0.000 0.942 114 N CB 1.803 40.372 38.487 0.137 0.000 1.115 114 N HN 0.644 nan 8.380 nan 0.000 0.505 115 P HA -0.015 nan 4.420 nan 0.000 0.242 115 P C 0.259 177.352 177.300 -0.346 0.000 1.197 115 P CA 0.695 63.633 63.100 -0.270 0.000 0.765 115 P CB 0.009 31.401 31.700 -0.513 0.000 0.936 116 Y N -0.207 120.081 120.300 -0.020 0.000 2.523 116 Y HA 0.092 4.646 4.550 0.007 0.000 0.279 116 Y C 1.059 176.998 175.900 0.064 0.000 1.139 116 Y CA -0.141 57.992 58.100 0.054 0.000 1.296 116 Y CB -0.650 37.852 38.460 0.071 0.000 1.045 116 Y HN -0.082 nan 8.280 nan 0.000 0.538 117 D N 1.925 122.417 120.400 0.153 0.000 2.382 117 D HA 0.063 4.706 4.640 0.006 0.000 0.240 117 D C -2.214 174.139 176.300 0.089 0.000 1.146 117 D CA -1.489 52.580 54.000 0.114 0.000 0.897 117 D CB 0.251 41.104 40.800 0.088 0.000 1.197 117 D HN 0.006 nan 8.370 nan 0.000 0.432 118 P HA 0.039 nan 4.420 nan 0.000 0.269 118 P C -0.416 176.936 177.300 0.086 0.000 1.215 118 P CA -0.200 62.940 63.100 0.067 0.000 0.780 118 P CB 0.367 32.074 31.700 0.011 0.000 0.898 119 T N 1.970 116.605 114.554 0.135 0.000 2.817 119 T HA 0.187 4.541 4.350 0.006 0.000 0.293 119 T C 0.135 174.928 174.700 0.154 0.000 0.964 119 T CA 0.085 62.268 62.100 0.138 0.000 1.085 119 T CB 0.287 69.268 68.868 0.190 0.000 0.921 119 T HN 0.298 nan 8.240 nan 0.000 0.502 120 E N 4.769 125.008 120.200 0.065 0.000 2.070 120 E HA 0.310 4.663 4.350 0.006 0.000 0.261 120 E C -2.240 174.278 176.600 -0.137 0.000 0.926 120 E CA -2.447 53.969 56.400 0.027 0.000 0.760 120 E CB 0.518 30.244 29.700 0.043 0.000 1.133 120 E HN 0.305 nan 8.360 nan 0.000 0.420 121 P HA 0.069 nan 4.420 nan 0.000 0.279 121 P C 0.031 177.171 177.300 -0.267 0.000 1.239 121 P CA -0.478 62.371 63.100 -0.418 0.000 0.789 121 P CB 1.023 32.150 31.700 -0.955 0.000 0.933 122 V N 1.179 121.005 119.914 -0.147 0.000 3.385 122 V HA 0.023 4.146 4.120 0.006 0.000 0.301 122 V C 2.069 178.100 176.094 -0.105 0.000 1.082 122 V CA 0.225 62.467 62.300 -0.095 0.000 1.085 122 V CB -0.543 31.253 31.823 -0.045 0.000 1.152 122 V HN 0.872 nan 8.190 nan 0.000 0.465 123 C N -0.024 119.237 119.300 -0.065 0.000 2.413 123 C HA 0.032 4.496 4.460 0.006 0.000 0.276 123 C C 2.675 177.589 174.990 -0.126 0.000 1.248 123 C CA 1.073 60.037 59.018 -0.090 0.000 1.742 123 C CB -2.099 25.605 27.740 -0.059 0.000 2.017 123 C HN 1.173 nan 8.230 nan 0.000 0.481 124 G N 0.388 109.123 108.800 -0.110 0.000 2.421 124 G HA2 -0.012 3.952 3.960 0.006 0.000 0.217 124 G HA3 -0.012 3.952 3.960 0.006 0.000 0.217 124 G C 1.489 176.350 174.900 -0.065 0.000 1.143 124 G CA 0.864 45.882 45.100 -0.137 0.000 0.784 124 G HN 0.536 nan 8.290 nan 0.000 0.541 125 L N 1.919 123.159 121.223 0.028 0.000 2.056 125 L HA -0.014 4.330 4.340 0.006 0.000 0.207 125 L C 3.106 180.094 176.870 0.197 0.000 1.078 125 L CA 2.472 57.440 54.840 0.213 0.000 0.749 125 L CB -0.551 41.592 42.059 0.140 0.000 0.901 125 L HN 0.326 nan 8.230 nan 0.000 0.433 126 S N -0.775 114.882 115.700 -0.072 0.000 2.371 126 S HA -0.045 4.428 4.470 0.006 0.000 0.224 126 S C 2.136 176.862 174.600 0.210 0.000 1.029 126 S CA 0.686 58.824 58.200 -0.104 0.000 0.978 126 S CB -0.971 62.000 63.200 -0.381 0.000 0.833 126 S HN 0.446 nan 8.310 nan 0.000 0.466 127 A N 1.857 124.727 122.820 0.083 0.000 1.877 127 A HA -0.114 4.210 4.320 0.006 0.000 0.216 127 A C 2.375 180.036 177.584 0.128 0.000 1.186 127 A CA 1.586 53.677 52.037 0.090 0.000 0.620 127 A CB -0.898 18.067 19.000 -0.059 0.000 0.822 127 A HN 0.666 nan 8.150 nan 0.000 0.443 128 Q N -0.519 119.309 119.800 0.045 0.000 2.119 128 Q HA -0.123 4.221 4.340 0.006 0.000 0.201 128 Q C 1.821 178.042 176.000 0.368 0.000 0.972 128 Q CA 1.206 57.020 55.803 0.019 0.000 0.847 128 Q CB -0.197 28.223 28.738 -0.530 0.000 0.903 128 Q HN 0.626 nan 8.270 nan 0.000 0.433 129 N N 0.794 119.811 118.700 0.529 0.000 2.106 129 N HA -0.078 4.666 4.740 0.006 0.000 0.188 129 N C 1.862 177.583 175.510 0.352 0.000 1.029 129 N CA 1.000 54.359 53.050 0.515 0.000 0.848 129 N CB -0.063 38.785 38.487 0.602 0.000 1.007 129 N HN 0.238 nan 8.380 nan 0.000 0.423 130 I N 0.308 121.105 120.570 0.379 0.000 2.361 130 I HA -0.256 3.917 4.170 0.006 0.000 0.251 130 I C 2.114 178.315 176.117 0.141 0.000 1.133 130 I CA 0.795 62.246 61.300 0.253 0.000 1.413 130 I CB -0.262 37.918 38.000 0.300 0.000 1.073 130 I HN -0.009 nan 8.210 nan 0.000 0.424 131 F N 2.005 121.984 119.950 0.049 0.000 2.134 131 F HA -0.228 4.303 4.527 0.006 0.000 0.299 131 F C 2.396 178.183 175.800 -0.021 0.000 1.097 131 F CA 1.742 59.726 58.000 -0.027 0.000 1.264 131 F CB -0.170 38.836 39.000 0.009 0.000 1.001 131 F HN -0.150 nan 8.300 nan 0.000 0.479 132 K N 0.137 120.650 120.400 0.190 0.000 2.057 132 K HA -0.150 4.174 4.320 0.006 0.000 0.207 132 K C 2.146 178.742 176.600 -0.007 0.000 1.049 132 K CA 1.523 57.873 56.287 0.104 0.000 0.931 132 K CB -0.410 32.221 32.500 0.217 0.000 0.714 132 K HN 0.325 nan 8.250 nan 0.000 0.440 133 L N 0.456 121.686 121.223 0.011 0.000 2.042 133 L HA -0.232 4.112 4.340 0.006 0.000 0.210 133 L C 2.425 179.249 176.870 -0.076 0.000 1.076 133 L CA 1.461 56.319 54.840 0.029 0.000 0.749 133 L CB -0.264 41.871 42.059 0.127 0.000 0.893 133 L HN 0.320 nan 8.230 nan 0.000 0.432 134 M N -1.387 117.946 119.600 -0.446 0.000 2.236 134 M HA -0.098 4.386 4.480 0.006 0.000 0.266 134 M C 2.041 178.081 176.300 -0.433 0.000 1.070 134 M CA 1.941 56.755 55.300 -0.810 0.000 1.137 134 M CB -0.305 31.471 32.600 -1.372 0.000 1.378 134 M HN 0.327 nan 8.290 nan 0.000 0.426 135 T N -3.026 111.291 114.554 -0.395 0.000 3.022 135 T HA 0.195 4.549 4.350 0.006 0.000 0.250 135 T C 0.444 175.099 174.700 -0.076 0.000 1.060 135 T CA -0.196 61.743 62.100 -0.268 0.000 1.013 135 T CB -0.048 68.518 68.868 -0.504 0.000 0.982 135 T HN 0.250 nan 8.240 nan 0.000 0.508 136 E N 0.704 120.881 120.200 -0.039 0.000 2.283 136 E HA 0.552 4.906 4.350 0.006 0.000 0.278 136 E C 0.573 177.195 176.600 0.036 0.000 1.027 136 E CA -0.493 55.922 56.400 0.025 0.000 0.843 136 E CB 1.514 31.237 29.700 0.039 0.000 1.062 136 E HN 0.412 nan 8.360 nan 0.000 0.401 137 G N 2.179 111.003 108.800 0.040 0.000 2.694 137 G HA2 -0.022 3.941 3.960 0.006 0.000 0.212 137 G HA3 -0.022 3.941 3.960 0.006 0.000 0.212 137 G C 0.564 175.449 174.900 -0.025 0.000 2.030 137 G CA -0.112 45.001 45.100 0.021 0.000 0.731 137 G HN 0.478 nan 8.290 nan 0.000 0.795 138 E N -0.040 120.103 120.200 -0.096 0.000 2.447 138 E HA 0.132 4.485 4.350 0.006 0.000 0.195 138 E C -0.123 176.277 176.600 -0.334 0.000 1.028 138 E CA 0.046 56.312 56.400 -0.224 0.000 0.876 138 E CB 0.249 29.770 29.700 -0.298 0.000 0.885 138 E HN 0.320 nan 8.360 nan 0.000 0.500 139 H N -0.352 118.738 119.070 0.033 0.000 2.529 139 H HA 0.481 5.041 4.556 0.006 0.000 0.348 139 H C -0.224 175.130 175.328 0.044 0.000 1.152 139 H CA -0.889 55.181 56.048 0.037 0.000 1.202 139 H CB 1.510 31.296 29.762 0.039 0.000 1.562 139 H HN 0.030 nan 8.280 nan 0.000 0.515 140 A N 2.124 125.054 122.820 0.184 0.000 2.386 140 A HA 0.393 4.716 4.320 0.006 0.000 0.248 140 A C -0.086 177.583 177.584 0.142 0.000 1.082 140 A CA -0.379 51.739 52.037 0.135 0.000 0.789 140 A CB 0.328 19.397 19.000 0.115 0.000 1.025 140 A HN 0.392 nan 8.150 nan 0.000 0.490 141 V N 2.770 122.772 119.914 0.146 0.000 2.407 141 V HA 0.254 4.377 4.120 0.006 0.000 0.291 141 V C -0.709 175.503 176.094 0.195 0.000 1.018 141 V CA -0.560 61.843 62.300 0.172 0.000 0.842 141 V CB 1.618 33.558 31.823 0.194 0.000 0.996 141 V HN 0.942 nan 8.190 nan 0.000 0.426 142 D N 7.903 128.389 120.400 0.143 0.000 2.428 142 D HA 0.320 4.964 4.640 0.006 0.000 0.221 142 D C -1.440 174.882 176.300 0.038 0.000 1.123 142 D CA -2.088 51.991 54.000 0.131 0.000 0.869 142 D CB 2.227 43.080 40.800 0.089 0.000 1.032 142 D HN 0.225 nan 8.370 nan 0.000 0.506 143 P HA -0.096 nan 4.420 nan 0.000 0.225 143 P C 1.549 178.660 177.300 -0.315 0.000 1.156 143 P CA 0.235 63.233 63.100 -0.171 0.000 0.787 143 P CB 0.616 32.181 31.700 -0.224 0.000 0.802 144 V N 1.286 121.015 119.914 -0.310 0.000 2.307 144 V HA -0.212 3.912 4.120 0.006 0.000 0.245 144 V C 2.798 178.765 176.094 -0.211 0.000 1.045 144 V CA 2.067 64.186 62.300 -0.302 0.000 1.024 144 V CB -1.182 30.479 31.823 -0.270 0.000 0.651 144 V HN 0.203 nan 8.190 nan 0.000 0.449 145 E N -0.190 119.918 120.200 -0.153 0.000 2.028 145 E HA -0.223 4.130 4.350 0.006 0.000 0.191 145 E C 2.302 178.775 176.600 -0.212 0.000 0.988 145 E CA 1.412 57.731 56.400 -0.135 0.000 0.799 145 E CB -0.084 29.570 29.700 -0.076 0.000 0.755 145 E HN 0.352 nan 8.360 nan 0.000 0.447 146 M N 0.728 120.149 119.600 -0.299 0.000 2.159 146 M HA -0.073 4.410 4.480 0.006 0.000 0.263 146 M C 2.458 178.380 176.300 -0.631 0.000 1.063 146 M CA 1.409 56.370 55.300 -0.565 0.000 1.110 146 M CB -1.377 30.725 32.600 -0.830 0.000 1.374 146 M HN 0.230 nan 8.290 nan 0.000 0.411 147 A N -0.083 122.461 122.820 -0.460 0.000 1.986 147 A HA -0.218 4.105 4.320 0.006 0.000 0.220 147 A C 2.148 179.604 177.584 -0.213 0.000 1.171 147 A CA 1.714 53.566 52.037 -0.309 0.000 0.640 147 A CB -0.588 18.235 19.000 -0.296 0.000 0.811 147 A HN 0.666 nan 8.150 nan 0.000 0.451 148 Q N -1.481 118.198 119.800 -0.202 0.000 2.204 148 Q HA -0.048 4.296 4.340 0.006 0.000 0.198 148 Q C 2.231 178.163 176.000 -0.113 0.000 0.946 148 Q CA 1.524 57.245 55.803 -0.137 0.000 0.859 148 Q CB -0.094 28.573 28.738 -0.119 0.000 0.946 148 Q HN 0.843 nan 8.270 nan 0.000 0.474 149 T N -3.204 111.267 114.554 -0.138 0.000 3.054 149 T HA 0.081 4.435 4.350 0.006 0.000 0.259 149 T C 1.512 176.171 174.700 -0.068 0.000 1.092 149 T CA 0.782 62.825 62.100 -0.095 0.000 1.121 149 T CB 0.269 69.083 68.868 -0.090 0.000 0.912 149 T HN 0.226 nan 8.240 nan 0.000 0.489 150 G N 0.715 109.453 108.800 -0.104 0.000 3.575 150 G HA2 0.244 4.208 3.960 0.006 0.000 0.273 150 G HA3 0.244 4.208 3.960 0.006 0.000 0.273 150 G C 0.142 175.137 174.900 0.158 0.000 1.053 150 G CA -0.658 44.478 45.100 0.059 0.000 0.803 150 G HN 0.562 nan 8.290 nan 0.000 0.528 151 K N 1.362 121.790 120.400 0.046 0.000 2.451 151 K HA 0.299 4.622 4.320 0.006 0.000 0.280 151 K C 0.222 176.851 176.600 0.049 0.000 1.020 151 K CA -0.038 56.273 56.287 0.039 0.000 1.008 151 K CB 0.251 32.736 32.500 -0.024 0.000 0.917 151 K HN 0.341 nan 8.250 nan 0.000 0.478 152 I N 0.028 120.628 120.570 0.050 0.000 3.002 152 I HA 0.474 4.648 4.170 0.006 0.000 0.310 152 I C -0.724 175.406 176.117 0.020 0.000 1.087 152 I CA -1.269 60.056 61.300 0.042 0.000 1.017 152 I CB 1.871 39.911 38.000 0.067 0.000 1.226 152 I HN 0.638 nan 8.210 nan 0.000 0.443 153 D N 2.197 122.613 120.400 0.026 0.000 2.432 153 D HA 0.348 4.992 4.640 0.006 0.000 0.258 153 D C 1.200 177.527 176.300 0.045 0.000 1.146 153 D CA -0.324 53.683 54.000 0.012 0.000 1.015 153 D CB 1.187 41.992 40.800 0.008 0.000 1.107 153 D HN 0.747 nan 8.370 nan 0.000 0.529 154 G N -0.409 108.406 108.800 0.025 0.000 2.432 154 G HA2 -0.297 3.666 3.960 0.006 0.000 0.219 154 G HA3 -0.297 3.666 3.960 0.006 0.000 0.219 154 G C 1.239 176.228 174.900 0.149 0.000 1.135 154 G CA 0.597 45.735 45.100 0.064 0.000 0.767 154 G HN 0.558 nan 8.290 nan 0.000 0.550 155 N N 0.365 119.120 118.700 0.092 0.000 2.250 155 N HA 0.022 4.766 4.740 0.006 0.000 0.181 155 N C 2.081 177.630 175.510 0.065 0.000 1.017 155 N CA 1.029 54.125 53.050 0.077 0.000 0.866 155 N CB -0.068 38.448 38.487 0.048 0.000 0.985 155 N HN 0.446 nan 8.380 nan 0.000 0.429 156 E N -0.062 120.178 120.200 0.067 0.000 2.106 156 E HA -0.176 4.177 4.350 0.006 0.000 0.192 156 E C 1.384 178.019 176.600 0.060 0.000 0.984 156 E CA 0.635 57.064 56.400 0.048 0.000 0.806 156 E CB -0.166 29.561 29.700 0.045 0.000 0.750 156 E HN 0.340 nan 8.360 nan 0.000 0.458 157 F N 1.882 121.809 119.950 -0.038 0.000 2.065 157 F HA -0.265 4.266 4.527 0.008 0.000 0.298 157 F C 2.225 177.996 175.800 -0.047 0.000 1.112 157 F CA 1.705 59.675 58.000 -0.049 0.000 1.212 157 F CB -0.462 38.507 39.000 -0.051 0.000 0.975 157 F HN -0.040 nan 8.300 nan 0.000 0.476 158 A N 0.052 122.823 122.820 -0.083 0.000 1.972 158 A HA -0.193 4.131 4.320 0.006 0.000 0.219 158 A C 2.117 179.582 177.584 -0.199 0.000 1.169 158 A CA 1.835 53.762 52.037 -0.184 0.000 0.635 158 A CB -0.840 18.161 19.000 0.003 0.000 0.810 158 A HN 0.626 nan 8.150 nan 0.000 0.446 159 E N -0.241 119.883 120.200 -0.127 0.000 2.107 159 E HA -0.085 4.268 4.350 0.006 0.000 0.191 159 E C 2.227 178.731 176.600 -0.160 0.000 0.982 159 E CA 1.151 57.484 56.400 -0.112 0.000 0.809 159 E CB -0.153 29.510 29.700 -0.062 0.000 0.756 159 E HN 0.574 nan 8.360 nan 0.000 0.459 160 S N 0.990 116.567 115.700 -0.205 0.000 2.355 160 S HA -0.131 4.343 4.470 0.006 0.000 0.222 160 S C 2.449 176.849 174.600 -0.333 0.000 1.031 160 S CA 1.309 59.368 58.200 -0.235 0.000 0.993 160 S CB -0.260 62.816 63.200 -0.207 0.000 0.859 160 S HN 0.310 nan 8.310 nan 0.000 0.453 161 V N 1.145 120.763 119.914 -0.493 0.000 2.490 161 V HA -0.143 3.981 4.120 0.006 0.000 0.250 161 V C 1.428 177.337 176.094 -0.310 0.000 1.061 161 V CA 1.878 63.880 62.300 -0.497 0.000 1.064 161 V CB -0.874 30.524 31.823 -0.709 0.000 0.670 161 V HN 0.225 nan 8.190 nan 0.000 0.461 162 D N 0.962 121.213 120.400 -0.248 0.000 2.350 162 D HA -0.090 4.554 4.640 0.006 0.000 0.216 162 D C 1.735 177.957 176.300 -0.130 0.000 0.968 162 D CA 1.577 55.483 54.000 -0.158 0.000 0.894 162 D CB 0.026 40.752 40.800 -0.123 0.000 0.909 162 D HN 0.911 nan 8.370 nan 0.000 0.520 163 Q N -0.553 119.153 119.800 -0.156 0.000 2.135 163 Q HA 0.246 4.590 4.340 0.006 0.000 0.222 163 Q C 0.120 176.037 176.000 -0.138 0.000 0.808 163 Q CA -0.177 55.555 55.803 -0.119 0.000 1.049 163 Q CB -0.269 28.412 28.738 -0.096 0.000 1.168 163 Q HN 0.052 nan 8.270 nan 0.000 0.483 164 L N 1.492 122.588 121.223 -0.213 0.000 2.416 164 L HA 0.239 4.582 4.340 0.006 0.000 0.272 164 L C 0.525 177.379 176.870 -0.028 0.000 1.161 164 L CA -0.561 54.112 54.840 -0.279 0.000 0.845 164 L CB 0.990 42.726 42.059 -0.539 0.000 1.119 164 L HN 0.219 nan 8.230 nan 0.000 0.464 165 S N 1.339 117.113 115.700 0.124 0.000 2.516 165 S HA 0.017 4.490 4.470 0.006 0.000 0.282 165 S C 1.221 175.913 174.600 0.153 0.000 1.286 165 S CA -0.645 57.634 58.200 0.132 0.000 1.066 165 S CB 0.673 63.951 63.200 0.130 0.000 0.884 165 S HN 0.673 nan 8.310 nan 0.000 0.491 166 S N 4.459 120.207 115.700 0.081 0.000 2.547 166 S HA -0.003 4.471 4.470 0.006 0.000 0.235 166 S C 1.697 176.326 174.600 0.048 0.000 0.980 166 S CA 0.573 58.815 58.200 0.070 0.000 0.941 166 S CB -0.230 62.996 63.200 0.043 0.000 0.763 166 S HN 0.879 nan 8.310 nan 0.000 0.532 167 A N 0.867 123.708 122.820 0.036 0.000 2.218 167 A HA 0.214 4.538 4.320 0.006 0.000 0.209 167 A C 0.798 178.356 177.584 -0.044 0.000 1.168 167 A CA 0.228 52.265 52.037 -0.000 0.000 0.804 167 A CB 0.126 19.125 19.000 -0.001 0.000 0.834 167 A HN 0.395 nan 8.150 nan 0.000 0.482 168 K N 0.144 120.514 120.400 -0.050 0.000 2.352 168 K HA 0.429 4.753 4.320 0.006 0.000 0.240 168 K C -1.173 175.221 176.600 -0.344 0.000 1.017 168 K CA -0.945 55.198 56.287 -0.239 0.000 0.851 168 K CB 1.097 33.391 32.500 -0.343 0.000 1.261 168 K HN 0.129 nan 8.250 nan 0.000 0.451 169 N N 1.164 119.485 118.700 -0.632 0.000 2.399 169 N HA 0.374 5.117 4.740 0.006 0.000 0.295 169 N C -1.267 173.744 175.510 -0.831 0.000 1.048 169 N CA -0.334 52.316 53.050 -0.667 0.000 0.886 169 N CB 1.217 39.017 38.487 -1.144 0.000 1.185 169 N HN 0.399 nan 8.380 nan 0.000 0.487 170 Y N -0.590 119.694 120.300 -0.027 0.000 2.576 170 Y HA 0.569 5.123 4.550 0.006 0.000 0.346 170 Y C -0.150 175.959 175.900 0.350 0.000 1.018 170 Y CA -1.054 57.137 58.100 0.151 0.000 1.050 170 Y CB 1.973 40.478 38.460 0.075 0.000 1.280 170 Y HN 0.153 nan 8.280 nan 0.000 0.474 171 V N 1.308 121.483 119.914 0.437 0.000 2.841 171 V HA 0.923 5.046 4.120 0.006 0.000 0.310 171 V C -1.412 174.832 176.094 0.250 0.000 1.090 171 V CA -0.654 61.812 62.300 0.276 0.000 0.930 171 V CB 1.639 33.488 31.823 0.044 0.000 1.014 171 V HN 0.930 nan 8.190 nan 0.000 0.425 172 A N 5.921 128.848 122.820 0.177 0.000 2.303 172 A HA 0.797 5.120 4.320 0.006 0.000 0.320 172 A C -1.067 176.481 177.584 -0.061 0.000 1.192 172 A CA -0.565 51.504 52.037 0.054 0.000 0.821 172 A CB 1.295 20.284 19.000 -0.019 0.000 1.188 172 A HN 1.263 nan 8.150 nan 0.000 0.492 173 L N 4.173 125.296 121.223 -0.167 0.000 2.255 173 L HA 0.571 4.915 4.340 0.006 0.000 0.289 173 L C -0.839 175.773 176.870 -0.430 0.000 1.046 173 L CA 0.030 54.637 54.840 -0.388 0.000 0.816 173 L CB 1.036 42.655 42.059 -0.734 0.000 1.197 173 L HN 0.370 nan 8.230 nan 0.000 0.427 174 V N 5.146 124.697 119.914 -0.605 0.000 2.370 174 V HA 0.412 4.536 4.120 0.006 0.000 0.283 174 V C -0.125 175.587 176.094 -0.636 0.000 1.023 174 V CA -0.681 61.177 62.300 -0.737 0.000 0.857 174 V CB 1.332 32.380 31.823 -1.291 0.000 0.985 174 V HN 0.791 nan 8.190 nan 0.000 0.443 175 N N 3.554 122.000 118.700 -0.423 0.000 2.609 175 N HA 0.129 4.873 4.740 0.006 0.000 0.234 175 N C -0.725 174.645 175.510 -0.233 0.000 1.001 175 N CA -0.364 52.504 53.050 -0.305 0.000 0.926 175 N CB 0.969 39.313 38.487 -0.238 0.000 1.130 175 N HN 0.649 nan 8.380 nan 0.000 0.510 176 D N 2.798 123.092 120.400 -0.177 0.000 2.393 176 D HA 0.151 4.795 4.640 0.006 0.000 0.232 176 D C 0.799 177.065 176.300 -0.057 0.000 1.192 176 D CA -0.056 53.890 54.000 -0.089 0.000 0.882 176 D CB 0.532 41.356 40.800 0.040 0.000 1.038 176 D HN 0.490 nan 8.370 nan 0.000 0.499 177 R N 2.431 122.888 120.500 -0.071 0.000 2.236 177 R HA 0.022 4.366 4.340 0.006 0.000 0.208 177 R C 1.771 178.050 176.300 -0.035 0.000 1.036 177 R CA 0.538 56.606 56.100 -0.053 0.000 1.001 177 R CB 0.443 30.710 30.300 -0.056 0.000 0.896 177 R HN 0.355 nan 8.270 nan 0.000 0.464 178 R N 0.160 120.636 120.500 -0.040 0.000 2.073 178 R HA -0.014 4.329 4.340 0.006 0.000 0.229 178 R C 1.876 178.163 176.300 -0.022 0.000 1.120 178 R CA 1.008 57.092 56.100 -0.027 0.000 0.967 178 R CB -0.121 30.153 30.300 -0.043 0.000 0.862 178 R HN 0.156 nan 8.270 nan 0.000 0.436 179 L N -0.413 120.796 121.223 -0.023 0.000 2.477 179 L HA 0.226 4.570 4.340 0.006 0.000 0.220 179 L C 0.848 177.725 176.870 0.011 0.000 1.106 179 L CA 0.282 55.115 54.840 -0.012 0.000 0.851 179 L CB 0.003 42.063 42.059 0.003 0.000 0.994 179 L HN 0.470 nan 8.230 nan 0.000 0.462 180 G N 0.609 109.417 108.800 0.014 0.000 2.295 180 G HA2 -0.325 3.639 3.960 0.006 0.000 0.287 180 G HA3 -0.325 3.639 3.960 0.006 0.000 0.287 180 G C -0.204 174.740 174.900 0.073 0.000 1.055 180 G CA 0.519 45.628 45.100 0.015 0.000 0.922 180 G HN 0.529 nan 8.290 nan 0.000 0.503 181 H N -0.830 118.214 119.070 -0.044 0.000 2.759 181 H HA 0.700 5.258 4.556 0.003 0.000 0.354 181 H C -0.359 174.974 175.328 0.008 0.000 1.074 181 H CA -0.925 55.112 56.048 -0.017 0.000 1.226 181 H CB 1.345 31.105 29.762 -0.004 0.000 1.648 181 H HN 0.289 nan 8.280 nan 0.000 0.529 182 M N 6.438 125.779 119.600 -0.431 0.000 2.364 182 M HA 0.496 4.979 4.480 0.006 0.000 0.334 182 M C -1.648 174.374 176.300 -0.463 0.000 1.107 182 M CA -0.755 54.295 55.300 -0.417 0.000 0.988 182 M CB 0.751 33.162 32.600 -0.314 0.000 1.673 182 M HN 0.611 nan 8.290 nan 0.000 0.441 183 F N 2.515 122.192 119.950 -0.456 0.000 2.745 183 F HA 0.722 5.251 4.527 0.004 0.000 0.316 183 F C -2.350 173.340 175.800 -0.183 0.000 1.155 183 F CA -1.297 56.505 58.000 -0.330 0.000 0.937 183 F CB 1.130 39.927 39.000 -0.339 0.000 1.361 183 F HN 0.357 nan 8.300 nan 0.000 0.472 184 L N 2.170 123.466 121.223 0.123 0.000 2.334 184 L HA 0.633 4.977 4.340 0.006 0.000 0.273 184 L C -0.890 176.030 176.870 0.084 0.000 1.013 184 L CA -0.977 53.889 54.840 0.042 0.000 0.816 184 L CB 2.150 44.310 42.059 0.168 0.000 1.278 184 L HN 0.571 nan 8.230 nan 0.000 0.431 185 I N 1.548 122.123 120.570 0.008 0.000 2.382 185 I HA 0.211 4.384 4.170 0.006 0.000 0.285 185 I C -0.721 175.419 176.117 0.037 0.000 1.007 185 I CA -0.426 60.898 61.300 0.041 0.000 1.142 185 I CB 1.748 39.805 38.000 0.095 0.000 1.289 185 I HN 0.471 nan 8.210 nan 0.000 0.453 186 D N 7.821 128.192 120.400 -0.049 0.000 2.280 186 D HA 0.393 5.036 4.640 0.006 0.000 0.243 186 D C -0.406 176.066 176.300 0.288 0.000 1.129 186 D CA -0.088 53.978 54.000 0.111 0.000 0.848 186 D CB 1.063 41.881 40.800 0.030 0.000 1.107 186 D HN 0.366 nan 8.370 nan 0.000 0.471 187 I N 6.246 127.023 120.570 0.344 0.000 2.697 187 I HA 0.233 4.407 4.170 0.006 0.000 0.279 187 I C -2.207 174.105 176.117 0.325 0.000 1.171 187 I CA -1.798 59.689 61.300 0.312 0.000 1.135 187 I CB 1.286 39.441 38.000 0.258 0.000 1.445 187 I HN 0.109 nan 8.210 nan 0.000 0.541 188 P HA 0.145 nan 4.420 nan 0.000 0.277 188 P C 0.078 177.468 177.300 0.149 0.000 1.240 188 P CA -0.238 63.000 63.100 0.230 0.000 0.798 188 P CB 1.002 32.876 31.700 0.290 0.000 0.979 189 S N 1.828 117.556 115.700 0.047 0.000 2.563 189 S HA 0.139 4.613 4.470 0.006 0.000 0.284 189 S C 0.166 174.807 174.600 0.068 0.000 1.331 189 S CA -0.034 58.188 58.200 0.037 0.000 1.047 189 S CB -0.248 62.936 63.200 -0.026 0.000 0.859 189 S HN 0.612 nan 8.310 nan 0.000 0.514 190 N N 0.278 119.016 118.700 0.063 0.000 2.504 190 N HA 0.163 4.907 4.740 0.006 0.000 0.268 190 N C -1.506 174.032 175.510 0.047 0.000 1.184 190 N CA -0.400 52.691 53.050 0.069 0.000 0.875 190 N CB 2.122 40.665 38.487 0.094 0.000 1.630 190 N HN 0.840 nan 8.380 nan 0.000 0.486 191 D N 0.567 120.992 120.400 0.040 0.000 2.368 191 D HA 0.107 4.751 4.640 0.006 0.000 0.218 191 D C 0.397 176.715 176.300 0.030 0.000 1.112 191 D CA 0.371 54.389 54.000 0.029 0.000 0.834 191 D CB 0.832 41.644 40.800 0.021 0.000 0.953 191 D HN 0.443 nan 8.370 nan 0.000 0.505 192 Q N 0.476 120.299 119.800 0.038 0.000 3.158 192 Q HA 0.281 4.625 4.340 0.006 0.000 0.235 192 Q C -0.930 175.091 176.000 0.035 0.000 1.110 192 Q CA -0.658 55.166 55.803 0.035 0.000 0.546 192 Q CB 0.518 29.280 28.738 0.040 0.000 4.477 192 Q HN 0.072 nan 8.270 nan 0.000 0.307 193 E N 0.307 120.528 120.200 0.034 0.000 2.324 193 E HA 0.155 4.508 4.350 0.006 0.000 0.271 193 E C -0.933 175.688 176.600 0.035 0.000 1.028 193 E CA -0.006 56.410 56.400 0.026 0.000 0.890 193 E CB 0.600 30.311 29.700 0.018 0.000 1.004 193 E HN 0.439 nan 8.360 nan 0.000 0.431 194 T N 4.247 118.818 114.554 0.028 0.000 2.799 194 T HA 0.276 4.630 4.350 0.006 0.000 0.296 194 T C -0.188 174.518 174.700 0.010 0.000 0.947 194 T CA -0.364 61.758 62.100 0.038 0.000 1.141 194 T CB 0.379 69.267 68.868 0.033 0.000 0.891 194 T HN 0.397 nan 8.240 nan 0.000 0.533 195 V N 1.177 121.091 119.914 -0.000 0.000 3.160 195 V HA 1.054 5.177 4.120 0.006 0.000 0.310 195 V C 0.113 176.121 176.094 -0.144 0.000 1.181 195 V CA -1.139 61.102 62.300 -0.098 0.000 1.047 195 V CB 1.919 33.627 31.823 -0.192 0.000 1.068 195 V HN 0.848 nan 8.190 nan 0.000 0.441 196 G N -0.222 108.449 108.800 -0.215 0.000 2.454 196 G HA2 0.724 4.688 3.960 0.006 0.000 0.329 196 G HA3 0.724 4.688 3.960 0.006 0.000 0.329 196 G C -1.990 172.661 174.900 -0.415 0.000 1.177 196 G CA -0.710 44.305 45.100 -0.142 0.000 0.951 196 G HN 0.728 nan 8.290 nan 0.000 0.485 197 Y N -0.340 119.980 120.300 0.033 0.000 2.425 197 Y HA 0.498 5.051 4.550 0.005 0.000 0.344 197 Y C 0.229 176.052 175.900 -0.128 0.000 0.969 197 Y CA -0.756 57.351 58.100 0.012 0.000 1.052 197 Y CB 2.328 40.822 38.460 0.057 0.000 1.215 197 Y HN 0.282 nan 8.280 nan 0.000 0.451 198 I N 4.076 124.785 120.570 0.231 0.000 2.353 198 I HA 0.253 4.427 4.170 0.006 0.000 0.293 198 I C -1.201 175.252 176.117 0.561 0.000 0.992 198 I CA -0.824 60.636 61.300 0.266 0.000 1.268 198 I CB 0.727 38.897 38.000 0.283 0.000 1.387 198 I HN 0.454 nan 8.210 nan 0.000 0.478 199 Y N 5.120 125.677 120.300 0.429 0.000 2.341 199 Y HA 0.565 5.118 4.550 0.005 0.000 0.338 199 Y C -0.039 175.948 175.900 0.145 0.000 0.965 199 Y CA -1.293 57.039 58.100 0.387 0.000 1.108 199 Y CB 1.335 39.983 38.460 0.312 0.000 1.180 199 Y HN 0.526 nan 8.280 nan 0.000 0.458 200 Q N 0.464 120.317 119.800 0.088 0.000 2.633 200 Q HA 0.839 5.183 4.340 0.006 0.000 0.289 200 Q C -1.459 174.436 176.000 -0.174 0.000 0.940 200 Q CA -1.094 54.617 55.803 -0.153 0.000 0.785 200 Q CB 2.246 30.751 28.738 -0.390 0.000 1.467 200 Q HN 0.532 nan 8.270 nan 0.000 0.401 201 S N -0.090 115.540 115.700 -0.116 0.000 2.697 201 S HA 0.829 5.302 4.470 0.006 0.000 0.289 201 S C -1.437 173.153 174.600 -0.017 0.000 1.149 201 S CA -0.609 57.531 58.200 -0.100 0.000 0.850 201 S CB 2.238 65.353 63.200 -0.142 0.000 1.151 201 S HN 0.738 nan 8.310 nan 0.000 0.491 202 D N -0.171 120.200 120.400 -0.048 0.000 2.931 202 D HA 0.241 4.885 4.640 0.006 0.000 0.215 202 D C 0.078 176.343 176.300 -0.057 0.000 1.297 202 D CA -0.554 53.423 54.000 -0.037 0.000 0.892 202 D CB 1.957 42.658 40.800 -0.165 0.000 1.642 202 D HN 0.422 nan 8.370 nan 0.000 0.560 203 L N 3.707 124.907 121.223 -0.039 0.000 2.275 203 L HA 0.195 4.539 4.340 0.006 0.000 0.215 203 L C 1.579 178.422 176.870 -0.045 0.000 1.119 203 L CA 2.439 57.256 54.840 -0.038 0.000 0.790 203 L CB -0.452 41.591 42.059 -0.027 0.000 0.919 203 L HN 0.873 nan 8.230 nan 0.000 0.443 204 G N -1.133 107.628 108.800 -0.066 0.000 2.131 204 G HA2 -0.299 3.665 3.960 0.006 0.000 0.223 204 G HA3 -0.299 3.665 3.960 0.006 0.000 0.223 204 G C 0.778 175.643 174.900 -0.058 0.000 0.990 204 G CA 0.466 45.522 45.100 -0.072 0.000 0.671 204 G HN 0.478 nan 8.290 nan 0.000 0.521 205 Q N -0.486 119.283 119.800 -0.051 0.000 2.319 205 Q HA 0.378 4.722 4.340 0.006 0.000 0.202 205 Q C 1.886 177.860 176.000 -0.042 0.000 0.896 205 Q CA 0.424 56.204 55.803 -0.038 0.000 0.942 205 Q CB 0.710 29.432 28.738 -0.026 0.000 1.083 205 Q HN 0.574 nan 8.270 nan 0.000 0.510 206 G N -0.125 108.638 108.800 -0.062 0.000 3.227 206 G HA2 0.355 4.318 3.960 0.006 0.000 0.171 206 G HA3 0.355 4.318 3.960 0.006 0.000 0.171 206 G C 0.523 175.381 174.900 -0.071 0.000 1.463 206 G CA 0.222 45.285 45.100 -0.063 0.000 1.016 206 G HN 0.167 nan 8.290 nan 0.000 0.594 207 A N -1.212 121.556 122.820 -0.086 0.000 2.169 207 A HA 0.536 4.860 4.320 0.006 0.000 0.212 207 A C 0.832 178.359 177.584 -0.096 0.000 1.153 207 A CA 0.387 52.380 52.037 -0.073 0.000 0.756 207 A CB -0.347 18.618 19.000 -0.058 0.000 0.813 207 A HN 0.266 nan 8.150 nan 0.000 0.471 208 L N -0.701 120.434 121.223 -0.145 0.000 2.303 208 L HA 0.458 4.802 4.340 0.006 0.000 0.266 208 L C -2.522 174.269 176.870 -0.132 0.000 1.011 208 L CA -2.565 52.179 54.840 -0.161 0.000 0.818 208 L CB 1.886 43.786 42.059 -0.266 0.000 1.326 208 L HN -0.091 nan 8.230 nan 0.000 0.435 209 P HA 0.252 nan 4.420 nan 0.000 0.276 209 P C -2.616 174.629 177.300 -0.091 0.000 1.261 209 P CA -1.404 61.648 63.100 -0.080 0.000 0.800 209 P CB -0.144 31.520 31.700 -0.061 0.000 1.066 210 P HA 0.129 nan 4.420 nan 0.000 0.266 210 P C -0.982 176.287 177.300 -0.052 0.000 1.195 210 P CA 0.487 63.554 63.100 -0.054 0.000 0.768 210 P CB 0.217 31.899 31.700 -0.029 0.000 0.838 211 L N 2.982 124.173 121.223 -0.054 0.000 2.528 211 L HA 0.371 4.715 4.340 0.006 0.000 0.267 211 L C -0.826 176.033 176.870 -0.018 0.000 0.961 211 L CA -0.444 54.378 54.840 -0.030 0.000 0.866 211 L CB 1.489 43.505 42.059 -0.071 0.000 1.248 211 L HN 0.156 nan 8.230 nan 0.000 0.404 212 K N 4.287 124.695 120.400 0.013 0.000 2.174 212 K HA 0.227 4.550 4.320 0.006 0.000 0.275 212 K C 0.980 177.580 176.600 0.001 0.000 1.015 212 K CA -0.514 55.769 56.287 -0.007 0.000 0.933 212 K CB 1.874 34.388 32.500 0.024 0.000 1.025 212 K HN 0.648 nan 8.250 nan 0.000 0.463 213 I N 3.395 123.904 120.570 -0.102 0.000 2.151 213 I HA -0.334 3.839 4.170 0.006 0.000 0.243 213 I C 1.918 178.048 176.117 0.021 0.000 1.080 213 I CA 1.972 63.231 61.300 -0.069 0.000 1.339 213 I CB -0.265 37.593 38.000 -0.237 0.000 1.039 213 I HN 0.836 nan 8.210 nan 0.000 0.409 214 A N -0.416 122.354 122.820 -0.084 0.000 1.930 214 A HA -0.180 4.143 4.320 0.006 0.000 0.217 214 A C 1.970 179.597 177.584 0.071 0.000 1.175 214 A CA 1.856 53.902 52.037 0.014 0.000 0.627 214 A CB -0.827 18.203 19.000 0.049 0.000 0.815 214 A HN 0.503 nan 8.150 nan 0.000 0.443 215 D N -1.098 119.352 120.400 0.085 0.000 2.117 215 D HA -0.167 4.477 4.640 0.006 0.000 0.197 215 D C 1.678 178.047 176.300 0.115 0.000 0.987 215 D CA 0.932 54.987 54.000 0.092 0.000 0.829 215 D CB -0.450 40.406 40.800 0.092 0.000 0.961 215 D HN 0.741 nan 8.370 nan 0.000 0.460 216 W N 1.565 122.868 121.300 0.005 0.000 2.353 216 W HA -0.130 4.534 4.660 0.007 0.000 0.319 216 W C 1.874 178.432 176.519 0.064 0.000 1.207 216 W CA 0.774 58.136 57.345 0.028 0.000 1.291 216 W CB -0.490 28.989 29.460 0.032 0.000 1.159 216 W HN -0.042 nan 8.180 nan 0.000 0.478 217 L N 1.043 122.351 121.223 0.141 0.000 2.127 217 L HA -0.294 4.050 4.340 0.006 0.000 0.211 217 L C 2.322 179.163 176.870 -0.047 0.000 1.089 217 L CA 1.696 56.564 54.840 0.048 0.000 0.757 217 L CB -1.171 40.946 42.059 0.097 0.000 0.899 217 L HN 0.086 nan 8.230 nan 0.000 0.434 218 N N -0.917 117.766 118.700 -0.028 0.000 2.149 218 N HA -0.194 4.549 4.740 0.006 0.000 0.188 218 N C 1.825 177.297 175.510 -0.063 0.000 1.019 218 N CA 1.882 54.917 53.050 -0.025 0.000 0.857 218 N CB 0.159 38.648 38.487 0.003 0.000 0.997 218 N HN 0.184 nan 8.380 nan 0.000 0.426 219 S N -1.779 113.841 115.700 -0.134 0.000 3.624 219 S HA 0.268 4.742 4.470 0.006 0.000 0.244 219 S C 1.417 175.859 174.600 -0.264 0.000 1.115 219 S CA -0.479 57.632 58.200 -0.147 0.000 0.820 219 S CB -0.008 63.135 63.200 -0.095 0.000 0.964 219 S HN 0.117 nan 8.310 nan 0.000 0.508 220 R N 1.280 121.464 120.500 -0.526 0.000 2.127 220 R HA 0.010 4.354 4.340 0.006 0.000 0.238 220 R C 2.137 177.997 176.300 -0.734 0.000 1.134 220 R CA 1.304 56.911 56.100 -0.821 0.000 0.975 220 R CB -1.257 28.093 30.300 -1.583 0.000 0.865 220 R HN 0.510 nan 8.270 nan 0.000 0.447 221 G N 1.119 109.493 108.800 -0.710 0.000 2.535 221 G HA2 -0.217 3.747 3.960 0.006 0.000 0.218 221 G HA3 -0.217 3.747 3.960 0.006 0.000 0.218 221 G C 1.167 176.209 174.900 0.238 0.000 1.122 221 G CA 0.318 45.417 45.100 -0.001 0.000 0.769 221 G HN 0.320 nan 8.290 nan 0.000 0.549 222 K N 0.212 120.655 120.400 0.073 0.000 2.358 222 K HA 0.135 4.458 4.320 0.006 0.000 0.197 222 K C -0.490 176.274 176.600 0.272 0.000 1.025 222 K CA -0.241 56.127 56.287 0.135 0.000 1.104 222 K CB 0.670 33.188 32.500 0.029 0.000 0.855 222 K HN 0.062 nan 8.250 nan 0.000 0.531 223 D N 1.948 122.475 120.400 0.212 0.000 2.317 223 D HA 0.140 4.784 4.640 0.006 0.000 0.252 223 D C -0.216 176.187 176.300 0.170 0.000 1.174 223 D CA 0.012 54.113 54.000 0.168 0.000 0.866 223 D CB 1.165 41.985 40.800 0.034 0.000 1.127 223 D HN 0.148 nan 8.370 nan 0.000 0.467 224 A N 2.486 125.338 122.820 0.054 0.000 2.511 224 A HA 0.334 4.658 4.320 0.006 0.000 0.242 224 A C 0.030 177.507 177.584 -0.179 0.000 1.069 224 A CA -0.198 51.627 52.037 -0.352 0.000 0.763 224 A CB 0.432 19.299 19.000 -0.221 0.000 1.001 224 A HN 0.379 nan 8.150 nan 0.000 0.498 225 V N 2.865 122.647 119.914 -0.220 0.000 2.540 225 V HA 0.429 4.553 4.120 0.006 0.000 0.302 225 V C 0.634 176.687 176.094 -0.068 0.000 1.035 225 V CA -0.223 62.031 62.300 -0.077 0.000 0.873 225 V CB 1.653 33.467 31.823 -0.016 0.000 0.992 225 V HN 1.149 nan 8.190 nan 0.000 0.428 226 S N 4.791 120.476 115.700 -0.025 0.000 2.568 226 S HA 0.273 4.746 4.470 0.006 0.000 0.282 226 S C 1.122 175.727 174.600 0.009 0.000 1.338 226 S CA -0.408 57.783 58.200 -0.014 0.000 1.045 226 S CB 0.455 63.656 63.200 0.001 0.000 0.873 226 S HN 0.571 nan 8.310 nan 0.000 0.516 227 L N 1.514 122.739 121.223 0.002 0.000 2.127 227 L HA -0.163 4.181 4.340 0.006 0.000 0.211 227 L C 2.237 179.125 176.870 0.030 0.000 1.089 227 L CA 1.252 56.100 54.840 0.013 0.000 0.757 227 L CB -0.846 41.193 42.059 -0.033 0.000 0.899 227 L HN 0.667 nan 8.230 nan 0.000 0.434 228 N N 0.229 118.941 118.700 0.020 0.000 2.188 228 N HA -0.169 4.575 4.740 0.006 0.000 0.184 228 N C 1.788 177.334 175.510 0.059 0.000 1.018 228 N CA 1.125 54.193 53.050 0.031 0.000 0.858 228 N CB -0.103 38.395 38.487 0.019 0.000 0.989 228 N HN 0.264 nan 8.380 nan 0.000 0.426 229 K N 0.494 120.930 120.400 0.060 0.000 2.057 229 K HA 0.058 4.382 4.320 0.006 0.000 0.206 229 K C 1.936 178.600 176.600 0.107 0.000 1.050 229 K CA 0.670 57.003 56.287 0.077 0.000 0.935 229 K CB -0.032 32.505 32.500 0.061 0.000 0.715 229 K HN 0.082 nan 8.250 nan 0.000 0.439 230 L N 0.595 121.894 121.223 0.125 0.000 2.056 230 L HA -0.187 4.157 4.340 0.006 0.000 0.207 230 L C 2.246 179.259 176.870 0.238 0.000 1.078 230 L CA 1.321 56.272 54.840 0.185 0.000 0.749 230 L CB -0.327 41.885 42.059 0.254 0.000 0.901 230 L HN 0.098 nan 8.230 nan 0.000 0.433 231 K N 0.285 120.821 120.400 0.226 0.000 2.063 231 K HA -0.242 4.082 4.320 0.006 0.000 0.208 231 K C 2.195 178.893 176.600 0.164 0.000 1.048 231 K CA 1.472 57.885 56.287 0.210 0.000 0.928 231 K CB -0.131 32.426 32.500 0.094 0.000 0.713 231 K HN 0.168 nan 8.250 nan 0.000 0.442 232 K N 1.021 121.505 120.400 0.139 0.000 2.057 232 K HA -0.159 4.165 4.320 0.006 0.000 0.207 232 K C 2.161 178.888 176.600 0.212 0.000 1.049 232 K CA 0.875 57.253 56.287 0.152 0.000 0.931 232 K CB -0.078 32.498 32.500 0.127 0.000 0.714 232 K HN -0.014 nan 8.250 nan 0.000 0.440 233 L N 1.241 122.566 121.223 0.171 0.000 2.046 233 L HA -0.115 4.229 4.340 0.006 0.000 0.208 233 L C 1.689 178.532 176.870 -0.045 0.000 1.077 233 L CA 1.722 56.616 54.840 0.089 0.000 0.747 233 L CB -0.211 41.868 42.059 0.033 0.000 0.896 233 L HN 0.217 nan 8.230 nan 0.000 0.432 234 L N -1.353 119.886 121.223 0.027 0.000 2.567 234 L HA 0.150 4.493 4.340 0.006 0.000 0.225 234 L C 0.969 177.860 176.870 0.035 0.000 1.119 234 L CA -0.310 54.514 54.840 -0.025 0.000 0.871 234 L CB -0.264 41.752 42.059 -0.073 0.000 1.036 234 L HN 0.044 nan 8.230 nan 0.000 0.459 235 S N -0.428 115.334 115.700 0.104 0.000 2.614 235 S HA 0.201 4.675 4.470 0.006 0.000 0.265 235 S C 1.237 175.909 174.600 0.120 0.000 1.303 235 S CA -0.532 57.734 58.200 0.111 0.000 1.000 235 S CB 1.314 64.584 63.200 0.117 0.000 0.935 235 S HN 0.188 nan 8.310 nan 0.000 0.551 236 R N 0.830 121.385 120.500 0.093 0.000 2.152 236 R HA -0.091 4.253 4.340 0.006 0.000 0.232 236 R C 1.394 177.763 176.300 0.115 0.000 1.117 236 R CA 1.090 57.245 56.100 0.093 0.000 0.981 236 R CB -0.149 30.186 30.300 0.059 0.000 0.870 236 R HN 0.566 nan 8.270 nan 0.000 0.451 237 E N -0.051 120.212 120.200 0.105 0.000 2.338 237 E HA -0.160 4.194 4.350 0.006 0.000 0.197 237 E C 1.204 177.865 176.600 0.101 0.000 1.007 237 E CA 0.509 56.958 56.400 0.081 0.000 0.849 237 E CB -0.268 29.468 29.700 0.060 0.000 0.774 237 E HN 0.272 nan 8.360 nan 0.000 0.506 238 F N 1.573 121.535 119.950 0.019 0.000 2.147 238 F HA -0.295 4.236 4.527 0.007 0.000 0.301 238 F C 1.206 177.013 175.800 0.011 0.000 1.084 238 F CA 1.705 59.715 58.000 0.017 0.000 1.268 238 F CB -0.188 38.824 39.000 0.020 0.000 1.009 238 F HN 0.023 nan 8.300 nan 0.000 0.486 239 N N 0.071 118.837 118.700 0.109 0.000 2.550 239 N HA -0.018 4.725 4.740 0.006 0.000 0.186 239 N C 1.310 176.777 175.510 -0.071 0.000 1.110 239 N CA 0.580 53.643 53.050 0.021 0.000 0.912 239 N CB -0.094 38.452 38.487 0.098 0.000 0.968 239 N HN 0.352 nan 8.380 nan 0.000 0.448 240 L N 0.393 121.570 121.223 -0.076 0.000 2.592 240 L HA 0.190 4.534 4.340 0.006 0.000 0.227 240 L C 0.202 177.003 176.870 -0.116 0.000 1.127 240 L CA -0.038 54.758 54.840 -0.072 0.000 0.884 240 L CB -0.096 41.942 42.059 -0.035 0.000 1.065 240 L HN 0.130 nan 8.230 nan 0.000 0.457 241 L N -0.045 121.052 121.223 -0.211 0.000 2.453 241 L HA 0.148 4.492 4.340 0.006 0.000 0.261 241 L C 1.053 177.809 176.870 -0.190 0.000 1.179 241 L CA -0.283 54.422 54.840 -0.225 0.000 0.813 241 L CB 0.905 42.749 42.059 -0.360 0.000 1.110 241 L HN 0.156 nan 8.230 nan 0.000 0.466 242 S N -0.383 115.237 115.700 -0.134 0.000 2.584 242 S HA 0.010 4.484 4.470 0.006 0.000 0.270 242 S C 0.557 175.089 174.600 -0.113 0.000 1.346 242 S CA -0.677 57.464 58.200 -0.099 0.000 1.018 242 S CB 0.944 64.105 63.200 -0.066 0.000 0.899 242 S HN 0.594 nan 8.310 nan 0.000 0.542 243 D N 1.185 121.538 120.400 -0.078 0.000 2.116 243 D HA -0.111 4.532 4.640 0.006 0.000 0.193 243 D C 1.398 177.669 176.300 -0.049 0.000 0.998 243 D CA 1.612 55.575 54.000 -0.061 0.000 0.836 243 D CB -0.424 40.356 40.800 -0.035 0.000 0.951 243 D HN 0.646 nan 8.370 nan 0.000 0.449 244 D N 0.511 120.887 120.400 -0.039 0.000 2.104 244 D HA -0.140 4.504 4.640 0.006 0.000 0.194 244 D C 1.989 178.272 176.300 -0.029 0.000 0.994 244 D CA 0.945 54.929 54.000 -0.025 0.000 0.830 244 D CB -0.231 40.557 40.800 -0.020 0.000 0.959 244 D HN 0.459 nan 8.370 nan 0.000 0.452 245 E N 0.621 120.789 120.200 -0.054 0.000 2.106 245 E HA -0.116 4.238 4.350 0.006 0.000 0.192 245 E C 2.032 178.593 176.600 -0.066 0.000 0.984 245 E CA 0.671 57.038 56.400 -0.056 0.000 0.806 245 E CB 0.003 29.655 29.700 -0.080 0.000 0.750 245 E HN 0.242 nan 8.360 nan 0.000 0.458 246 K N 0.932 121.250 120.400 -0.136 0.000 2.026 246 K HA -0.104 4.219 4.320 0.006 0.000 0.208 246 K C 2.269 178.921 176.600 0.087 0.000 1.048 246 K CA 1.158 57.371 56.287 -0.124 0.000 0.929 246 K CB -0.098 32.278 32.500 -0.207 0.000 0.713 246 K HN 0.017 nan 8.250 nan 0.000 0.439 247 R N 0.254 120.779 120.500 0.041 0.000 2.096 247 R HA -0.095 4.249 4.340 0.006 0.000 0.235 247 R C 2.383 178.715 176.300 0.054 0.000 1.127 247 R CA 1.194 57.325 56.100 0.051 0.000 0.968 247 R CB -0.316 29.999 30.300 0.026 0.000 0.861 247 R HN 0.201 nan 8.270 nan 0.000 0.440 248 A N 1.198 124.044 122.820 0.043 0.000 1.873 248 A HA -0.153 4.171 4.320 0.006 0.000 0.215 248 A C 2.052 179.676 177.584 0.066 0.000 1.186 248 A CA 0.998 53.062 52.037 0.045 0.000 0.616 248 A CB -0.445 18.573 19.000 0.030 0.000 0.823 248 A HN 0.196 nan 8.150 nan 0.000 0.442 249 L N -0.018 121.262 121.223 0.096 0.000 2.056 249 L HA -0.057 4.287 4.340 0.006 0.000 0.207 249 L C 2.240 179.179 176.870 0.116 0.000 1.078 249 L CA 1.610 56.529 54.840 0.131 0.000 0.749 249 L CB -0.521 41.674 42.059 0.228 0.000 0.901 249 L HN 0.442 nan 8.230 nan 0.000 0.433 250 I N -0.919 119.730 120.570 0.131 0.000 2.202 250 I HA -0.284 3.890 4.170 0.006 0.000 0.242 250 I C 2.576 178.698 176.117 0.008 0.000 1.091 250 I CA 1.385 62.712 61.300 0.045 0.000 1.368 250 I CB -0.441 37.591 38.000 0.053 0.000 1.058 250 I HN 0.429 nan 8.210 nan 0.000 0.410 251 S N 0.545 116.265 115.700 0.034 0.000 2.368 251 S HA -0.261 4.212 4.470 0.006 0.000 0.225 251 S C 1.897 176.533 174.600 0.061 0.000 1.030 251 S CA 1.511 59.732 58.200 0.035 0.000 0.999 251 S CB -0.462 62.764 63.200 0.043 0.000 0.844 251 S HN 0.491 nan 8.310 nan 0.000 0.459 252 E N 1.945 122.183 120.200 0.063 0.000 2.110 252 E HA -0.143 4.210 4.350 0.006 0.000 0.193 252 E C 2.052 178.708 176.600 0.093 0.000 0.988 252 E CA 2.092 58.537 56.400 0.074 0.000 0.804 252 E CB -0.632 29.106 29.700 0.063 0.000 0.745 252 E HN 0.840 nan 8.360 nan 0.000 0.458 253 T N -2.157 112.438 114.554 0.068 0.000 2.976 253 T HA 0.085 4.439 4.350 0.006 0.000 0.257 253 T C 1.712 176.463 174.700 0.086 0.000 1.051 253 T CA 0.777 62.918 62.100 0.067 0.000 1.141 253 T CB -0.008 68.857 68.868 -0.004 0.000 0.881 253 T HN 0.178 nan 8.240 nan 0.000 0.461 254 L N 0.084 121.294 121.223 -0.022 0.000 2.781 254 L HA 0.453 4.796 4.340 0.006 0.000 0.245 254 L C 0.099 176.882 176.870 -0.144 0.000 1.118 254 L CA -0.283 54.416 54.840 -0.235 0.000 0.918 254 L CB 0.469 42.285 42.059 -0.404 0.000 1.246 254 L HN 0.169 nan 8.230 nan 0.000 0.526 255 D N 0.106 120.546 120.400 0.067 0.000 2.177 255 D HA 0.149 4.793 4.640 0.006 0.000 0.247 255 D C 1.029 177.491 176.300 0.269 0.000 1.063 255 D CA -0.335 53.721 54.000 0.092 0.000 0.867 255 D CB 1.747 42.568 40.800 0.034 0.000 1.168 255 D HN -0.016 nan 8.370 nan 0.000 0.445 256 I N 3.112 123.805 120.570 0.205 0.000 2.185 256 I HA -0.255 3.919 4.170 0.006 0.000 0.246 256 I C 1.014 177.143 176.117 0.019 0.000 1.088 256 I CA 1.957 63.324 61.300 0.112 0.000 1.347 256 I CB -0.162 37.745 38.000 -0.155 0.000 1.041 256 I HN 0.601 nan 8.210 nan 0.000 0.415 257 H N 0.335 119.465 119.070 0.100 0.000 2.542 257 H HA 0.266 4.827 4.556 0.008 0.000 0.283 257 H C -0.047 175.312 175.328 0.051 0.000 1.059 257 H CA -0.312 55.769 56.048 0.056 0.000 1.162 257 H CB 0.167 29.955 29.762 0.042 0.000 1.539 257 H HN 0.105 nan 8.280 nan 0.000 0.543 258 K N 1.722 122.217 120.400 0.159 0.000 3.156 258 K HA -0.193 4.130 4.320 0.006 0.000 0.266 258 K C -0.840 175.818 176.600 0.095 0.000 0.966 258 K CA 0.564 56.918 56.287 0.112 0.000 0.719 258 K CB -0.917 31.639 32.500 0.092 0.000 1.333 258 K HN 0.371 nan 8.250 nan 0.000 0.468 259 D N 0.601 121.060 120.400 0.099 0.000 2.392 259 D HA 0.191 4.835 4.640 0.006 0.000 0.228 259 D C 1.261 177.592 176.300 0.052 0.000 1.074 259 D CA -0.486 53.563 54.000 0.081 0.000 0.838 259 D CB 1.433 42.299 40.800 0.110 0.000 1.067 259 D HN -0.026 nan 8.370 nan 0.000 0.511 260 V N 2.361 122.300 119.914 0.041 0.000 2.568 260 V HA -0.180 3.944 4.120 0.006 0.000 0.253 260 V C 1.871 177.980 176.094 0.024 0.000 1.072 260 V CA 1.979 64.298 62.300 0.030 0.000 1.084 260 V CB -1.176 30.663 31.823 0.025 0.000 0.676 260 V HN 0.552 nan 8.190 nan 0.000 0.469 261 S N 0.417 116.133 115.700 0.026 0.000 2.555 261 S HA -0.036 4.437 4.470 0.006 0.000 0.230 261 S C 1.504 176.114 174.600 0.017 0.000 0.978 261 S CA 0.938 59.150 58.200 0.020 0.000 0.934 261 S CB -0.861 62.352 63.200 0.022 0.000 0.766 261 S HN 0.635 nan 8.310 nan 0.000 0.533 262 N N 1.112 119.823 118.700 0.018 0.000 2.398 262 N HA 0.159 4.902 4.740 0.006 0.000 0.188 262 N C -0.489 175.011 175.510 -0.015 0.000 1.122 262 N CA 0.200 53.252 53.050 0.003 0.000 0.866 262 N CB 0.459 38.948 38.487 0.003 0.000 0.970 262 N HN 0.301 nan 8.380 nan 0.000 0.462 263 V N 1.711 121.621 119.914 -0.006 0.000 2.350 263 V HA 0.196 4.320 4.120 0.006 0.000 0.276 263 V C 0.054 176.146 176.094 -0.004 0.000 1.028 263 V CA -0.660 61.634 62.300 -0.011 0.000 0.860 263 V CB 1.287 33.114 31.823 0.006 0.000 0.990 263 V HN 0.032 nan 8.190 nan 0.000 0.453 264 E N 4.920 125.112 120.200 -0.013 0.000 2.028 264 E HA 0.297 4.651 4.350 0.006 0.000 0.266 264 E C 0.617 177.218 176.600 0.002 0.000 0.962 264 E CA -0.303 56.093 56.400 -0.006 0.000 0.784 264 E CB 1.261 30.953 29.700 -0.013 0.000 1.114 264 E HN 0.595 nan 8.360 nan 0.000 0.414 265 L N 2.078 123.309 121.223 0.014 0.000 2.191 265 L HA -0.197 4.147 4.340 0.006 0.000 0.212 265 L C 1.518 178.401 176.870 0.021 0.000 1.103 265 L CA 1.097 55.954 54.840 0.029 0.000 0.769 265 L CB -0.403 41.674 42.059 0.030 0.000 0.908 265 L HN 0.505 nan 8.230 nan 0.000 0.438 266 D N -1.074 119.332 120.400 0.010 0.000 2.371 266 D HA -0.139 4.505 4.640 0.006 0.000 0.221 266 D C 1.842 178.144 176.300 0.003 0.000 0.986 266 D CA 0.464 54.468 54.000 0.007 0.000 0.899 266 D CB -0.151 40.650 40.800 0.002 0.000 0.902 266 D HN 0.129 nan 8.370 nan 0.000 0.530 267 R N 0.054 120.554 120.500 0.000 0.000 2.300 267 R HA 0.293 4.636 4.340 0.006 0.000 0.199 267 R C 0.469 176.767 176.300 -0.003 0.000 0.920 267 R CA -0.193 55.903 56.100 -0.007 0.000 1.046 267 R CB 0.228 30.516 30.300 -0.019 0.000 0.984 267 R HN 0.325 nan 8.270 nan 0.000 0.493 268 I N 1.828 122.404 120.570 0.010 0.000 2.428 268 I HA 0.084 4.258 4.170 0.006 0.000 0.289 268 I C 0.026 176.156 176.117 0.023 0.000 1.019 268 I CA -0.439 60.873 61.300 0.020 0.000 1.351 268 I CB 0.973 39.006 38.000 0.055 0.000 1.412 268 I HN -0.359 nan 8.210 nan 0.000 0.513 269 K N 6.162 126.571 120.400 0.016 0.000 2.231 269 K HA 0.246 4.569 4.320 0.006 0.000 0.275 269 K C 0.965 177.583 176.600 0.029 0.000 1.105 269 K CA -0.272 56.024 56.287 0.015 0.000 0.931 269 K CB 0.468 32.970 32.500 0.002 0.000 1.296 269 K HN 0.377 nan 8.250 nan 0.000 0.446 270 R N 1.441 121.964 120.500 0.039 0.000 2.119 270 R HA -0.200 4.143 4.340 0.006 0.000 0.246 270 R C 1.204 177.534 176.300 0.050 0.000 1.146 270 R CA 2.180 58.314 56.100 0.057 0.000 0.962 270 R CB -0.047 30.278 30.300 0.043 0.000 0.863 270 R HN 0.764 nan 8.270 nan 0.000 0.442 271 D N 0.436 120.854 120.400 0.030 0.000 2.269 271 D HA -0.096 4.548 4.640 0.006 0.000 0.208 271 D C 0.474 176.786 176.300 0.020 0.000 0.963 271 D CA 0.537 54.551 54.000 0.023 0.000 0.864 271 D CB -0.050 40.757 40.800 0.013 0.000 0.936 271 D HN 0.018 nan 8.370 nan 0.000 0.505 272 R N 0.747 121.255 120.500 0.014 0.000 2.649 272 R HA 0.527 4.871 4.340 0.006 0.000 0.270 272 R C 0.867 177.166 176.300 -0.003 0.000 1.105 272 R CA -0.111 55.988 56.100 -0.001 0.000 1.193 272 R CB 0.286 30.578 30.300 -0.013 0.000 1.120 272 R HN 0.137 nan 8.270 nan 0.000 0.561 273 G N -0.457 108.332 108.800 -0.018 0.000 2.971 273 G HA2 0.546 4.509 3.960 0.006 0.000 0.235 273 G HA3 0.546 4.509 3.960 0.006 0.000 0.235 273 G C -0.808 174.058 174.900 -0.056 0.000 1.351 273 G CA -0.467 44.618 45.100 -0.025 0.000 1.039 273 G HN 0.458 nan 8.290 nan 0.000 0.563 274 V N -2.281 117.591 119.914 -0.070 0.000 2.735 274 V HA 0.676 4.799 4.120 0.006 0.000 0.310 274 V C -1.736 174.287 176.094 -0.117 0.000 1.061 274 V CA -1.116 61.115 62.300 -0.115 0.000 0.913 274 V CB 2.082 33.814 31.823 -0.153 0.000 1.005 274 V HN 0.437 nan 8.190 nan 0.000 0.428 275 D N 4.188 124.501 120.400 -0.145 0.000 2.256 275 D HA 0.704 5.348 4.640 0.006 0.000 0.240 275 D C -0.523 175.671 176.300 -0.177 0.000 1.062 275 D CA 0.177 54.099 54.000 -0.130 0.000 0.832 275 D CB 2.074 42.800 40.800 -0.124 0.000 1.135 275 D HN 0.663 nan 8.370 nan 0.000 0.484 276 I N 1.991 122.482 120.570 -0.131 0.000 2.545 276 I HA 0.227 4.401 4.170 0.006 0.000 0.292 276 I C -1.180 174.932 176.117 -0.008 0.000 1.040 276 I CA -1.159 60.048 61.300 -0.154 0.000 1.068 276 I CB 2.028 39.898 38.000 -0.217 0.000 1.251 276 I HN 0.218 nan 8.210 nan 0.000 0.424 277 Y N 7.379 127.580 120.300 -0.166 0.000 2.356 277 Y HA 0.599 5.153 4.550 0.005 0.000 0.334 277 Y C -1.455 174.463 175.900 0.030 0.000 0.958 277 Y CA -1.123 56.930 58.100 -0.079 0.000 1.196 277 Y CB 1.252 39.622 38.460 -0.150 0.000 1.137 277 Y HN 0.442 nan 8.280 nan 0.000 0.485 278 L N 6.323 127.348 121.223 -0.330 0.000 2.296 278 L HA 0.740 5.084 4.340 0.006 0.000 0.286 278 L C -0.680 176.000 176.870 -0.317 0.000 1.023 278 L CA 0.083 54.812 54.840 -0.184 0.000 0.812 278 L CB 1.704 43.776 42.059 0.022 0.000 1.223 278 L HN 0.716 nan 8.230 nan 0.000 0.421 279 T N 3.264 117.735 114.554 -0.139 0.000 2.900 279 T HA 0.321 4.675 4.350 0.006 0.000 0.303 279 T C -1.044 173.752 174.700 0.160 0.000 1.142 279 T CA -0.561 61.506 62.100 -0.055 0.000 1.007 279 T CB 1.207 69.974 68.868 -0.168 0.000 1.156 279 T HN 0.761 nan 8.240 nan 0.000 0.490 280 E N 1.649 121.924 120.200 0.124 0.000 2.383 280 E HA 0.445 4.799 4.350 0.006 0.000 0.264 280 E C -1.214 175.363 176.600 -0.039 0.000 1.050 280 E CA -0.377 55.954 56.400 -0.116 0.000 0.896 280 E CB 0.509 30.085 29.700 -0.207 0.000 0.982 280 E HN 0.586 nan 8.360 nan 0.000 0.424 281 Y N 0.456 120.624 120.300 -0.221 0.000 2.615 281 Y HA 0.441 4.996 4.550 0.008 0.000 0.341 281 Y C -1.277 174.553 175.900 -0.116 0.000 1.089 281 Y CA -1.468 56.539 58.100 -0.154 0.000 1.049 281 Y CB 1.277 39.628 38.460 -0.182 0.000 1.296 281 Y HN 0.261 nan 8.280 nan 0.000 0.470 282 D N 1.759 122.186 120.400 0.046 0.000 2.349 282 D HA 0.130 4.774 4.640 0.006 0.000 0.232 282 D C 0.460 176.871 176.300 0.186 0.000 1.071 282 D CA -0.360 53.637 54.000 -0.006 0.000 0.832 282 D CB 2.191 43.010 40.800 0.033 0.000 1.086 282 D HN 0.641 nan 8.370 nan 0.000 0.504 283 V N 5.021 124.999 119.914 0.108 0.000 2.594 283 V HA -0.197 3.927 4.120 0.006 0.000 0.253 283 V C 1.493 177.761 176.094 0.290 0.000 1.069 283 V CA 1.603 64.105 62.300 0.337 0.000 1.082 283 V CB -0.422 31.526 31.823 0.207 0.000 0.680 283 V HN 0.515 nan 8.190 nan 0.000 0.469 284 N N 1.209 120.011 118.700 0.170 0.000 2.166 284 N HA -0.139 4.605 4.740 0.006 0.000 0.186 284 N C 1.571 177.214 175.510 0.222 0.000 1.019 284 N CA 1.668 54.819 53.050 0.167 0.000 0.856 284 N CB -0.575 37.965 38.487 0.088 0.000 0.993 284 N HN 0.546 nan 8.380 nan 0.000 0.426 285 N N 0.629 119.454 118.700 0.209 0.000 2.142 285 N HA -0.094 4.649 4.740 0.006 0.000 0.186 285 N C 1.546 177.212 175.510 0.260 0.000 1.023 285 N CA 0.344 53.506 53.050 0.187 0.000 0.852 285 N CB -0.568 38.006 38.487 0.145 0.000 0.998 285 N HN 0.142 nan 8.380 nan 0.000 0.424 286 F N 1.385 121.415 119.950 0.133 0.000 2.102 286 F HA -0.191 4.339 4.527 0.005 0.000 0.298 286 F C 2.333 178.186 175.800 0.088 0.000 1.105 286 F CA 0.924 58.977 58.000 0.088 0.000 1.239 286 F CB -1.184 37.898 39.000 0.136 0.000 0.991 286 F HN 0.055 nan 8.300 nan 0.000 0.474 287 Y N 1.431 121.763 120.300 0.053 0.000 2.097 287 Y HA -0.208 4.346 4.550 0.007 0.000 0.282 287 Y C 2.391 178.272 175.900 -0.031 0.000 1.152 287 Y CA 2.400 60.451 58.100 -0.082 0.000 1.136 287 Y CB -0.593 37.836 38.460 -0.051 0.000 0.975 287 Y HN 0.046 nan 8.280 nan 0.000 0.498 288 E N 0.256 120.451 120.200 -0.008 0.000 2.150 288 E HA -0.176 4.178 4.350 0.006 0.000 0.193 288 E C 1.782 178.315 176.600 -0.112 0.000 0.985 288 E CA 1.000 57.335 56.400 -0.109 0.000 0.814 288 E CB -0.376 29.357 29.700 0.056 0.000 0.752 288 E HN 0.572 nan 8.360 nan 0.000 0.466 289 N N 0.872 119.558 118.700 -0.023 0.000 2.188 289 N HA -0.068 4.676 4.740 0.006 0.000 0.184 289 N C 2.043 177.515 175.510 -0.064 0.000 1.018 289 N CA 0.634 53.678 53.050 -0.009 0.000 0.858 289 N CB -0.226 38.303 38.487 0.069 0.000 0.989 289 N HN 0.224 nan 8.380 nan 0.000 0.426 290 I N 1.320 121.824 120.570 -0.111 0.000 2.142 290 I HA -0.205 3.968 4.170 0.006 0.000 0.240 290 I C 2.038 178.023 176.117 -0.220 0.000 1.078 290 I CA 1.008 62.206 61.300 -0.171 0.000 1.343 290 I CB -0.216 37.644 38.000 -0.232 0.000 1.046 290 I HN 0.035 nan 8.210 nan 0.000 0.405 291 E N 0.630 120.624 120.200 -0.343 0.000 2.097 291 E HA -0.217 4.137 4.350 0.006 0.000 0.196 291 E C 2.206 178.704 176.600 -0.171 0.000 1.000 291 E CA 1.881 58.099 56.400 -0.303 0.000 0.804 291 E CB -0.671 28.781 29.700 -0.414 0.000 0.740 291 E HN 0.462 nan 8.360 nan 0.000 0.454 292 T N 1.850 116.322 114.554 -0.138 0.000 2.708 292 T HA -0.095 4.259 4.350 0.006 0.000 0.266 292 T C 2.124 176.777 174.700 -0.077 0.000 1.037 292 T CA 0.932 62.980 62.100 -0.086 0.000 1.146 292 T CB -0.233 68.598 68.868 -0.061 0.000 0.865 292 T HN 0.101 nan 8.240 nan 0.000 0.435 293 L N 0.510 121.682 121.223 -0.085 0.000 2.046 293 L HA -0.110 4.233 4.340 0.006 0.000 0.208 293 L C 2.662 179.485 176.870 -0.078 0.000 1.077 293 L CA 1.442 56.234 54.840 -0.080 0.000 0.747 293 L CB -0.553 41.448 42.059 -0.096 0.000 0.896 293 L HN 0.258 nan 8.230 nan 0.000 0.432 294 K N 0.178 120.522 120.400 -0.093 0.000 2.063 294 K HA -0.167 4.157 4.320 0.006 0.000 0.208 294 K C 2.389 178.950 176.600 -0.065 0.000 1.048 294 K CA 1.768 58.006 56.287 -0.081 0.000 0.928 294 K CB -0.287 32.156 32.500 -0.095 0.000 0.713 294 K HN 0.397 nan 8.250 nan 0.000 0.442 295 S N 1.609 117.268 115.700 -0.068 0.000 2.368 295 S HA -0.171 4.303 4.470 0.006 0.000 0.225 295 S C 1.867 176.442 174.600 -0.042 0.000 1.030 295 S CA 1.156 59.325 58.200 -0.052 0.000 0.999 295 S CB -0.230 62.940 63.200 -0.051 0.000 0.844 295 S HN 0.186 nan 8.310 nan 0.000 0.459 296 K N 0.696 121.071 120.400 -0.041 0.000 2.293 296 K HA 0.020 4.344 4.320 0.006 0.000 0.204 296 K C 0.709 177.293 176.600 -0.027 0.000 1.045 296 K CA 0.825 57.094 56.287 -0.031 0.000 0.933 296 K CB -0.491 31.992 32.500 -0.029 0.000 0.736 296 K HN 0.464 nan 8.250 nan 0.000 0.463 297 L N 0.000 121.203 121.223 -0.033 0.000 2.949 297 L HA 0.000 4.344 4.340 0.006 0.000 0.249 297 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 297 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 297 L HN 0.000 nan 8.230 nan 0.000 0.502